ParquetDB with the Jarvis Dataset DFT PBE 2D¶
This tutorial demonstrates how to use the ParquetDB package to create, manage, and query a dataset from the Jarvis project (specifically the alex_pbe_2d_all
dataset). We’ll cover:
Downloading and unzipping the dataset
Loading and cleaning the dataset using Pandas
Creating a ParquetDB database
Inspecting the database schema
Performing a full table read
Reading the data in batches
Let’s get started!
[ ]:
!pip install parquetdb
!pip install jarvis-tools
[1]:
import os
import json
import time
import zipfile
import pandas as pd
import pyarrow as pa
from glob import glob
# Import the ParquetDB package
from jarvis.db.figshare import data
from parquetdb import ParquetDB, config
# Change the data directory to the one you want to use
data_dir = config.data_dir
Downloading the Jarvis Dataset¶
The following function downloads the Jarvis dataset and unzips any downloaded zip files. The dataset is stored in a specified directory.
[2]:
def download_jarvis_dataset(dataset_name: str, store_dir: str):
os.makedirs(store_dir, exist_ok=True)
# Download the dataset using your `data` function (ensure it is defined/imported)
d = data(dataset_name, store_dir=store_dir)
# Unzip any downloaded zip files
zip_files = [f for f in os.listdir(store_dir) if f.endswith('.zip')]
for zip_file in zip_files:
with zipfile.ZipFile(os.path.join(store_dir, zip_file), 'r') as zip_ref:
zip_ref.extractall(store_dir)
return d
# Example usage (uncomment to run):
store_dir = os.path.join(data_dir, 'external', 'Jarvis', 'alex_pbe_2d_all')
download_jarvis_dataset('alex_pbe_2d_all', store_dir)
Obtaining Alexandria_DB PBE 2D all 200k...
Reference:https://alexandria.icams.rub.de/
Loading the zipfile...
Loading completed.
[2]:
[{'mat_id': 'agm2000131056',
'prototype_id': 'AB2C6_3520_spg12',
'location': 'runs_ml_1/ternaries/AB2C6/Ag/AgI6Ac2/xxx_02a-00_agm2000131056',
'formula': 'Ac2AgI6',
'elements': ['Ac', 'Ag', 'I'],
'spg': 12,
'nsites': 9,
'stress': [[0.20906292, 0.0, 0.0],
[0.0, 0.18665859, 0.00338784],
[0.0, 0.00338784, -0.05327525]],
'energy_total': -30.94641165,
'total_mag': 0.7130103999999999,
'band_gap_ind': 0.0,
'band_gap_dir': 0.20270000000000002,
'dos_ef': 3.1128435,
'energy_corrected': -30.946411,
'e_above_hull': 0.22018552,
'e_form': -1.1752808,
'e_phase_separation': 0.22018552,
'decomposition': ' Ag AcI3 ',
'id': 'agm2000131056',
'atoms': {'lattice_mat': [[4.44184561, -0.0, 0.0],
[-2.22092277, 11.56167884, 0.0],
[0.0, 0.0, 19.91646105]],
'coords': [[0.14210661, 0.28421323, 0.52711208],
[0.85789339, 0.7157867800000001, 0.47288792],
[0.5, 0.0, 0.5],
[0.39230563, 0.78461125, 0.58952674],
[0.60769438, 0.21538876, 0.41047326],
[0.25955628000000003, 0.5191125600000001, 0.41348764],
[0.74044371, 0.48088743, 0.5865123600000001],
[0.57225607, 0.14451215, 0.62342707],
[0.42774392, 0.85548785, 0.37657293000000003]],
'elements': ['Ac', 'Ac', 'Ag', 'I', 'I', 'I', 'I', 'I', 'I'],
'abc': [4.44185, 11.77306, 19.91646],
'angles': [90.0, 90.0, 100.8737],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000123367',
'prototype_id': 'AB2_4004_spg164',
'location': 'runs_ml_1/binaries/AB2/Br/BrAc2/xxx_02a-00_agm2000123367',
'formula': 'Ac2Br',
'elements': ['Ac', 'Br'],
'spg': 164,
'nsites': 3,
'stress': [[0.13133459, -0.00600918, -0.00539449],
[-0.0060092, 0.14057072, -0.0065975],
[-0.00539453, -0.00659746, -0.02118688]],
'energy_total': -10.79401551,
'total_mag': 1.3751405,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0011,
'dos_ef': 4.532409,
'energy_corrected': -10.794016,
'e_above_hull': 0.61845416,
'e_form': -0.3014222,
'e_phase_separation': 0.61845416,
'decomposition': ' AcBr3 Ac ',
'id': 'agm2000123367',
'atoms': {'lattice_mat': [[3.93098903, 0.00082876, 0.0],
[1.96496885, 3.40459014, 0.0],
[0.0, 0.0, 20.08399303]],
'coords': [[0.8084082100000001, 0.80857627, 0.62656828],
[0.47500357, 0.47492532, 0.37343171000000003],
[0.1417059, 0.14175081, 0.50000001]],
'elements': ['Ac', 'Ac', 'Br'],
'abc': [3.93099, 3.930946, 20.08399],
'angles': [90.0, 90.0, 59.9964],
'cartesian': False,
'props': ['', '', '']}},
{'mat_id': 'agm2000112029',
'prototype_id': 'A2B3_1185_spg10',
'location': 'runs_ml_1/binaries/A2B3/Br/Br3Ac2/xxx_02a-00_agm2000112029',
'formula': 'Ac2Br3',
'elements': ['Ac', 'Br'],
'spg': 99,
'nsites': 5,
'stress': [[0.15897895, 0.0, 0.0],
[0.0, 0.13600221, 0.0],
[0.0, 0.0, -0.061317540000000004]],
'energy_total': -19.80087258,
'total_mag': 0.9754577999999999,
'band_gap_ind': 0.0,
'band_gap_dir': 0.07970000000000001,
'dos_ef': 2.048703,
'energy_corrected': -19.800873,
'e_above_hull': 0.34270313,
'e_form': -1.3130744,
'e_phase_separation': 0.34270313,
'decomposition': ' AcBr3 Ac ',
'id': 'agm2000112029',
'atoms': {'lattice_mat': [[5.38678397, 0.0, 0.0],
[0.0, 5.3881302, 0.0],
[0.0, 0.0, 18.807437]],
'coords': [[0.5, 0.5, 0.51940193],
[0.0, 0.0, 0.5194005700000001],
[0.0, 0.5, 0.41722399],
[0.5, 0.0, 0.42430637],
[0.5, 0.0, 0.61966715]],
'elements': ['Ac', 'Ac', 'Br', 'Br', 'Br'],
'abc': [5.38678, 5.38813, 18.80744],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '']}},
{'mat_id': 'agm2000123463',
'prototype_id': 'AB2_3938_spg123',
'location': 'runs_ml_1/binaries/AB2/C/CAc2/xxx_02a-00_agm2000123463',
'formula': 'Ac2C',
'elements': ['Ac', 'C'],
'spg': 10,
'nsites': 3,
'stress': [[-0.008109120000000001, 0.0, -0.03999519],
[0.0, 0.06583961, 0.0],
[-0.03999524, 0.0, -0.10682988]],
'energy_total': -15.3252864,
'total_mag': 0.0140551,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0109,
'dos_ef': 4.6250386,
'energy_corrected': -15.325287,
'e_above_hull': 0.74279416,
'e_form': 0.705156,
'e_phase_separation': 0.74279416,
'decomposition': ' AcC2 Ac ',
'id': 'agm2000123463',
'atoms': {'lattice_mat': [[3.89091561, 0.0, 0.0],
[0.0, 3.6379418599999997, 0.0],
[0.0, 0.0, 18.06682925]],
'coords': [[0.39033939, 0.5, 0.58487459],
[0.8699097100000001, 0.5, 0.41512542],
[0.13012456, 0.0, 0.49999999]],
'elements': ['Ac', 'Ac', 'C'],
'abc': [3.89092, 3.63794, 18.06683],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '']}},
{'mat_id': 'agm2000123567',
'prototype_id': 'AB2_3717_spg183',
'location': 'runs_ml_1/binaries/AB2/Ce/CeAc2/xxx_02a-00_agm2000123567',
'formula': 'Ac2Ce',
'elements': ['Ac', 'Ce'],
'spg': 157,
'nsites': 6,
'stress': [[0.38619378, 0.0, 0.0],
[0.0, 0.38619378, 0.0],
[0.0, 0.0, -0.17281449999999998]],
'energy_total': -24.36716019,
'total_mag': 2.394776,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0,
'dos_ef': 17.918055,
'energy_corrected': -24.36716,
'e_above_hull': 0.6557225,
'e_form': 0.6557225,
'e_phase_separation': 0.6557225,
'decomposition': ' Ac Ce ',
'id': 'agm2000123567',
'atoms': {'lattice_mat': [[6.55326543, 0.0, 0.0],
[-3.27663272, 5.67529434, 0.0],
[0.0, 0.0, 18.13361378]],
'coords': [[0.0, 0.0, 0.59180677],
[0.67113914, 0.0, 0.41899986],
[0.32886088, 0.32886087, 0.41899987],
[0.0, 0.67113912, 0.41899987],
[0.33333333, 0.66666667, 0.57559682],
[0.66666667, 0.33333333, 0.57559681]],
'elements': ['Ac', 'Ac', 'Ac', 'Ac', 'Ce', 'Ce'],
'abc': [6.55327, 6.55326, 18.13361],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000131295',
'prototype_id': 'AB2C6_3507_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/Br/Br6CeAc2/xxx_02a-00_agm2000131295',
'formula': 'Ac2CeBr6',
'elements': ['Ac', 'Ce', 'Br'],
'spg': 162,
'nsites': 9,
'stress': [[0.3074687, 0.0, 0.0],
[0.0, 0.30746874, 0.0],
[0.0, 0.0, -0.01450379]],
'energy_total': -38.89723243,
'total_mag': 2.4039915,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0441,
'dos_ef': 10.197755,
'energy_corrected': -38.897232,
'e_above_hull': 0.20539398,
'e_form': -1.6343588,
'e_phase_separation': 0.20539398,
'decomposition': ' Ce AcBr3 ',
'id': 'agm2000131295',
'atoms': {'lattice_mat': [[7.21905959, 0.0, 0.0],
[-3.6095298, 6.25188925, 0.0],
[0.0, 0.0, 18.934739]],
'coords': [[0.33333333, 0.66666667, 0.49999999],
[0.66666667, 0.33333333, 0.49999999],
[1e-08, 0.0, 0.49999999],
[0.67695183, 0.0, 0.60390265],
[0.32304816000000003, 0.32304816000000003, 0.60390265],
[0.0, 0.67695183, 0.60390265],
[0.32304816000000003, 1.0, 0.39609736],
[0.67695184, 0.67695183, 0.39609736],
[1.0, 0.32304817, 0.39609736]],
'elements': ['Ac', 'Ac', 'Ce', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br'],
'abc': [7.21906, 7.219061, 18.93474],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000132544',
'prototype_id': 'AB2C6_3527_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/I/I6CeAc2/xxx_02a-00_agm2000132544',
'formula': 'Ac2CeI6',
'elements': ['Ac', 'Ce', 'I'],
'spg': 162,
'nsites': 9,
'stress': [[0.17164434, 0.0, 0.0],
[0.0, 0.17164436, 0.0],
[0.0, 0.0, -0.01415249]],
'energy_total': -34.95836819,
'total_mag': 1.8900069,
'band_gap_ind': 0.0,
'band_gap_dir': 0.010400000000000001,
'dos_ef': 12.101008,
'energy_corrected': -34.958366,
'e_above_hull': 0.11692650600000001,
'e_form': -1.2785399,
'e_phase_separation': 0.11692650600000001,
'decomposition': ' Ce AcI3 ',
'id': 'agm2000132544',
'atoms': {'lattice_mat': [[7.60266819, 2e-08, 0.0],
[-3.8013342999999997, 6.58410405, 0.0],
[0.0, 0.0, 19.2561147]],
'coords': [[0.33333334000000003, 0.6666666800000001, 0.49999999],
[0.66666667, 0.33333332, 0.49999999],
[0.0, 0.0, 0.49999999],
[0.67648788, 0.0, 0.61051333],
[0.32351209999999997, 0.32351209999999997, 0.61051333],
[1e-08, 0.67648789, 0.61051333],
[0.32351212, 1.0, 0.38948668000000003],
[0.67648788, 0.6764878999999999, 0.38948668000000003],
[0.9999999900000001, 0.32351209999999997, 0.38948668000000003]],
'elements': ['Ac', 'Ac', 'Ce', 'I', 'I', 'I', 'I', 'I', 'I'],
'abc': [7.60267, 7.602663, 19.25611],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000123644',
'prototype_id': 'AB2_4004_spg164',
'location': 'runs_ml_1/binaries/AB2/Cl/ClAc2/xxx_02a-00_agm2000123644',
'formula': 'Ac2Cl',
'elements': ['Ac', 'Cl'],
'spg': 164,
'nsites': 3,
'stress': [[0.018887599999999997, -0.03544829, -0.00683833],
[-0.03544829, 0.05981976, -0.00394811],
[-0.00683845, -0.00394818, -0.22283757]],
'energy_total': -11.37181264,
'total_mag': 1.3628356,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0055000000000000005,
'dos_ef': 4.54144,
'energy_corrected': -11.371813,
'e_above_hull': 0.6679204999999999,
'e_form': -0.63369626,
'e_phase_separation': 0.6679204999999999,
'decomposition': ' AcCl3 Ac ',
'id': 'agm2000123644',
'atoms': {'lattice_mat': [[3.90570731, 0.00067663, 0.0],
[1.95343963, 3.38210344, 0.0],
[0.0, 0.0, 19.73788239]],
'coords': [[0.80191923, 0.80192196, 0.62002002],
[0.46841399, 0.46841587, 0.37997997],
[0.13516662000000002, 0.13516892, 0.50000001]],
'elements': ['Ac', 'Ac', 'Cl'],
'abc': [3.90571, 3.905705, 19.73788],
'angles': [90.0, 90.0, 59.9801],
'cartesian': False,
'props': ['', '', '']}},
{'mat_id': 'agm2000112184',
'prototype_id': 'A2B3_1185_spg10',
'location': 'runs_ml_1/binaries/A2B3/Cl/Cl3Ac2/xxx_02a-00_agm2000112184',
'formula': 'Ac2Cl3',
'elements': ['Ac', 'Cl'],
'spg': 99,
'nsites': 5,
'stress': [[-0.01830526, 0.0, 0.0],
[0.0, -0.05357814, 0.0],
[0.0, 0.0, -0.11953933]],
'energy_total': -21.55665858,
'total_mag': 0.8068141999999999,
'band_gap_ind': 0.0,
'band_gap_dir': 0.016900000000000002,
'dos_ef': 1.8234133,
'energy_corrected': -21.556658,
'e_above_hull': 0.42726356,
'e_form': -1.9156466,
'e_phase_separation': 0.42726356,
'decomposition': ' AcCl3 Ac ',
'id': 'agm2000112184',
'atoms': {'lattice_mat': [[5.2469541, 0.0, 0.0],
[0.0, 5.24911084, 0.0],
[0.0, 0.0, 18.51008691]],
'coords': [[0.5, 0.5, 0.51849067],
[0.0, 0.0, 0.51849003],
[0.0, 0.5, 0.42169686],
[0.5, 0.0, 0.42999455000000003],
[0.5, 0.0, 0.61132789]],
'elements': ['Ac', 'Ac', 'Cl', 'Cl', 'Cl'],
'abc': [5.24695, 5.24911, 18.51009],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '']}},
{'mat_id': 'agm2000123710',
'prototype_id': 'AB2_4050_spg12',
'location': 'runs_ml_1/binaries/AB2/Co/CoAc2/xxx_02a-00_agm2000123710',
'formula': 'Ac2Co',
'elements': ['Ac', 'Co'],
'spg': 12,
'nsites': 6,
'stress': [[0.14912827, -0.00587399, -0.0022686],
[-0.00587406, 0.15434194, -0.00919536],
[-0.00226876, -0.00919547, -0.05453309]],
'energy_total': -29.36329769,
'total_mag': 0.0003204,
'band_gap_ind': 0.0,
'band_gap_dir': 0.1168,
'dos_ef': 6.5910454,
'energy_corrected': -29.363298,
'e_above_hull': 0.25356406,
'e_form': 0.21369779,
'e_phase_separation': 0.25356406,
'decomposition': ' AcCo Ac ',
'id': 'agm2000123710',
'atoms': {'lattice_mat': [[4.03475448, -0.0013073800000000001, 0.0],
[2.00809385, 7.20242555, 0.0],
[0.0, 0.0, 18.32231226]],
'coords': [[0.65834334, 0.9042638, 0.40933698],
[0.56195169, 0.0957362, 0.59066301],
[0.82104694, 0.57946416, 0.58168758],
[0.39924808, 0.42053583, 0.41831242],
[0.00902933, 0.20191033, 0.49134664],
[0.2112657, 0.79808968, 0.50865337]],
'elements': ['Ac', 'Ac', 'Ac', 'Ac', 'Co', 'Co'],
'abc': [4.03475, 7.477127, 18.32231],
'angles': [90.0, 90.0, 74.4397],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000123812',
'prototype_id': 'AB2_3741_spg129',
'location': 'runs_ml_1/binaries/AB2/Cu/CuAc2/xxx_02a-00_agm2000123812',
'formula': 'Ac2Cu',
'elements': ['Ac', 'Cu'],
'spg': 129,
'nsites': 6,
'stress': [[-0.7018947999999999, 0.0, 0.0],
[0.0, -0.7018947999999999, 0.0],
[0.0, 0.0, -0.9816499]],
'energy_total': -22.31925579,
'total_mag': 4e-07,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0,
'dos_ef': 7.6305876,
'energy_corrected': -22.319256,
'e_above_hull': 0.48657683,
'e_form': 0.38447106000000003,
'e_phase_separation': 0.48657683,
'decomposition': ' Ac AcCu2 ',
'id': 'agm2000123812',
'atoms': {'lattice_mat': [[4.82570322, 0.0, 0.0],
[0.0, 4.82570322, 0.0],
[0.0, 0.0, 21.04464979]],
'coords': [[0.5, 0.0, 0.64361488],
[0.0, 0.5, 0.35638511],
[0.5, 0.5, 0.5],
[0.0, 0.0, 0.5],
[0.0, 0.5, 0.60333875],
[0.5, 0.0, 0.39666125]],
'elements': ['Ac', 'Ac', 'Ac', 'Ac', 'Cu', 'Cu'],
'abc': [4.8257, 4.8257, 21.04465],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000132275',
'prototype_id': 'AB2C6_3520_spg12',
'location': 'runs_ml_1/ternaries/AB2C6/Cu/CuI6Ac2/xxx_02a-00_agm2000132275',
'formula': 'Ac2CuI6',
'elements': ['Ac', 'Cu', 'I'],
'spg': 12,
'nsites': 9,
'stress': [[-0.15133953, 0.0, 0.0],
[0.0, -0.19917198, -0.0121595],
[0.0, -0.01215949, -0.29628869999999996]],
'energy_total': -31.77661906,
'total_mag': 0.0022639,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0008,
'dos_ef': 4.2475567,
'energy_corrected': -31.776619,
'e_above_hull': 0.26626459999999996,
'e_form': -1.1292018,
'e_phase_separation': 0.26626459999999996,
'decomposition': ' Cu AcI3 ',
'id': 'agm2000132275',
'atoms': {'lattice_mat': [[4.37297111, 0.0, 0.0],
[-2.18648572, 11.69873473, 0.0],
[0.0, 0.0, 19.15257728]],
'coords': [[0.14521919, 0.29043838, 0.51154236],
[0.85478082, 0.70956163, 0.48845763000000003],
[0.5, 0.0, 0.5],
[0.3905991, 0.78119819, 0.60840779],
[0.60940091, 0.21880181, 0.39159221],
[0.26579728, 0.5315945400000001, 0.40716196],
[0.73420272, 0.46840546, 0.5928380400000001],
[0.5640096, 0.12801922, 0.60481815],
[0.43599039, 0.8719807700000001, 0.39518186]],
'elements': ['Ac', 'Ac', 'Cu', 'I', 'I', 'I', 'I', 'I', 'I'],
'abc': [4.37297, 11.901303, 19.15258],
'angles': [90.0, 90.0, 100.5864],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000123866',
'prototype_id': 'AB2_3717_spg183',
'location': 'runs_ml_1/binaries/AB2/Dy/DyAc2/xxx_02a-00_agm2000123866',
'formula': 'Ac2Dy',
'elements': ['Ac', 'Dy'],
'spg': 157,
'nsites': 6,
'stress': [[0.41467702, 0.0, 0.0],
[0.0, 0.41467702, 0.0],
[0.0, 0.0, -0.12542158]],
'energy_total': -22.18610088,
'total_mag': 0.0006213,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0811,
'dos_ef': 10.255913,
'energy_corrected': -22.1861,
'e_above_hull': 0.57530826,
'e_form': 0.57530826,
'e_phase_separation': 0.57530826,
'decomposition': ' Ac Dy ',
'id': 'agm2000123866',
'atoms': {'lattice_mat': [[6.60034988, 0.0, 0.0],
[-3.30017494, 5.71607067, 0.0],
[0.0, 0.0, 18.10202842]],
'coords': [[0.0, 0.0, 0.59139889],
[0.66869844, 0.0, 0.42003531],
[0.33130156, 0.33130155, 0.42003531],
[0.0, 0.66869845, 0.42003531],
[0.33333333, 0.66666667, 0.57424759],
[0.66666667, 0.33333333, 0.57424759]],
'elements': ['Ac', 'Ac', 'Ac', 'Ac', 'Dy', 'Dy'],
'abc': [6.60035, 6.600347, 18.10203],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000123880',
'prototype_id': 'AB2_3717_spg183',
'location': 'runs_ml_1/binaries/AB2/Er/ErAc2/xxx_02a-00_agm2000123880',
'formula': 'Ac2Er',
'elements': ['Ac', 'Er'],
'spg': 157,
'nsites': 6,
'stress': [[0.36734432, 0.0, 0.0],
[0.0, 0.36734432, 0.0],
[0.0, 0.0, -0.10064037]],
'energy_total': -22.05866622,
'total_mag': -0.0004083,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0745,
'dos_ef': 10.211711,
'energy_corrected': -22.058666,
'e_above_hull': 0.583467,
'e_form': 0.583467,
'e_phase_separation': 0.583467,
'decomposition': ' Ac Er ',
'id': 'agm2000123880',
'atoms': {'lattice_mat': [[6.58444547, 0.0, 0.0],
[-3.2922227299999998, 5.70229704, 0.0],
[0.0, 0.0, 18.10162474]],
'coords': [[0.0, 0.0, 0.5916918],
[0.66818911, 0.0, 0.42034669999999996],
[0.33181088000000003, 0.33181089, 0.42034669999999996],
[0.0, 0.66818912, 0.42034671],
[0.33333333, 0.66666667, 0.57363405],
[0.66666667, 0.33333333, 0.57363405]],
'elements': ['Ac', 'Ac', 'Ac', 'Ac', 'Er', 'Er'],
'abc': [6.58445, 6.584447, 18.10162],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000132572',
'prototype_id': 'AB2C6_3520_spg12',
'location': 'runs_ml_1/ternaries/AB2C6/I/I6ErAc2/xxx_02a-00_agm2000132572',
'formula': 'Ac2ErI6',
'elements': ['Ac', 'Er', 'I'],
'spg': 12,
'nsites': 9,
'stress': [[0.25018219999999997, -1e-08, 0.0],
[-1e-08, 0.30586055, -0.00443923],
[0.0, -0.00443934, -0.08512244000000001]],
'energy_total': -33.41096949,
'total_mag': 0.8223477,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0545,
'dos_ef': 5.345148,
'energy_corrected': -33.41097,
'e_above_hull': 0.13652486,
'e_form': -1.2589415,
'e_phase_separation': 0.13652486,
'decomposition': ' Er AcI3 ',
'id': 'agm2000132572',
'atoms': {'lattice_mat': [[4.301074, 0.0, 0.0],
[-2.15053731, 11.72212968, 0.0],
[0.0, 0.0, 19.93312557]],
'coords': [[0.147896, 0.29579201, 0.52221588],
[0.852104, 0.70420799, 0.47778412000000003],
[0.5, 0.0, 0.5],
[0.39810454, 0.79620908, 0.59536492],
[0.60189547, 0.20379092000000001, 0.40463508000000004],
[0.25692454, 0.51384908, 0.40691179],
[0.74307548, 0.48615093000000004, 0.59308821],
[0.5758991800000001, 0.15179836, 0.6237419],
[0.42410081, 0.84820164, 0.3762581]],
'elements': ['Ac', 'Ac', 'Er', 'I', 'I', 'I', 'I', 'I', 'I'],
'abc': [4.30107, 11.917766, 19.93313],
'angles': [90.0, 90.0, 100.3959],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000123994',
'prototype_id': 'AB2_4004_spg164',
'location': 'runs_ml_1/binaries/AB2/F/FAc2/xxx_02a-00_agm2000123994',
'formula': 'Ac2F',
'elements': ['Ac', 'F'],
'spg': 164,
'nsites': 3,
'stress': [[0.16555697, -0.00170766, 0.01339515],
[-0.00170761, 0.1673529, 0.00761777],
[0.01339514, 0.007617799999999999, -0.32320377]],
'energy_total': -13.42991425,
'total_mag': -6.09e-05,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0,
'dos_ef': 3.9776113,
'energy_corrected': -13.429914,
'e_above_hull': 0.76831955,
'e_form': -1.2641637000000001,
'e_phase_separation': 0.76831955,
'decomposition': ' AcF3 Ac ',
'id': 'agm2000123994',
'atoms': {'lattice_mat': [[4.07026618, 0.00035536, 0.0],
[2.03544084, 3.52478652, 0.0],
[0.0, 0.0, 18.08753891]],
'coords': [[0.81377604, 0.81380084, 0.58534989],
[0.48061806, 0.48063794, 0.41465011],
[0.14719706, 0.1472194, 0.50000001]],
'elements': ['Ac', 'Ac', 'F'],
'abc': [4.07027, 4.070278, 18.08754],
'angles': [90.0, 90.0, 59.99],
'cartesian': False,
'props': ['', '', '']}},
{'mat_id': 'agm2000112413',
'prototype_id': 'A2B3_2964_spg12',
'location': 'runs_ml_1/binaries/A2B3/F/F3Ac2/xxx_02a-00_agm2000112413',
'formula': 'Ac2F3',
'elements': ['Ac', 'F'],
'spg': 164,
'nsites': 5,
'stress': [[0.5424665, -0.02082592, 0.07165714000000001],
[-0.02082592, 0.56654465, 0.04134509],
[0.07165711, 0.04134507, -0.877806]],
'energy_total': -28.22369552,
'total_mag': 0.38896169999999997,
'band_gap_ind': 0.0,
'band_gap_dir': 0.1633,
'dos_ef': 3.0532246,
'energy_corrected': -28.223696,
'e_above_hull': 0.5094354,
'e_form': -3.1490345,
'e_phase_separation': 0.5094354,
'decomposition': ' AcF3 Ac ',
'id': 'agm2000112413',
'atoms': {'lattice_mat': [[4.0625603, 0.0, 0.0],
[2.03320828, 3.51716652, 0.0],
[0.0, 0.0, 20.52440294]],
'coords': [[0.70009086, 0.70009099, 0.57633871],
[0.36656278000000003, 0.36656273, 0.42366128000000003],
[0.03243217, 0.03243218, 0.63458134],
[0.0342216, 0.03422164, 0.36541867],
[0.033519, 0.033519, 0.5]],
'elements': ['Ac', 'Ac', 'F', 'F', 'F'],
'abc': [4.06256, 4.062564, 20.5244],
'angles': [90.0, 90.0, 59.9686],
'cartesian': False,
'props': ['', '', '', '', '']}},
{'mat_id': 'agm2000123909',
'prototype_id': 'AB2_3739_spg164',
'location': 'runs_ml_1/binaries/AB2/Fe/FeAc2/xxx_02a-00_agm2000123909',
'formula': 'Ac2Fe',
'elements': ['Ac', 'Fe'],
'spg': 164,
'nsites': 6,
'stress': [[0.5853437, 0.00331504, 0.01029423],
[0.00331512, 0.54081607, 0.00608399],
[0.01029423, 0.00608395, -0.06749259]],
'energy_total': -30.69721255,
'total_mag': 5e-07,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0261,
'dos_ef': 6.276541,
'energy_corrected': -30.697212,
'e_above_hull': 0.44365126,
'e_form': 0.44365126,
'e_phase_separation': 0.44365126,
'decomposition': ' Fe Ac ',
'id': 'agm2000123909',
'atoms': {'lattice_mat': [[4.17721517, -0.00085456, 0.0],
[0.00110993, 7.24988906, 0.0],
[0.0, 0.0, 18.04805643]],
'coords': [[0.24975669, 0.58379136, 0.58444279],
[0.75024331, 0.41620863, 0.41555722],
[0.24986818, 0.91618105, 0.41561624],
[0.75013182, 0.08381896, 0.58438376],
[0.7501380999999999, 0.7498459, 0.49993072],
[0.24986191, 0.25015411, 0.50006927]],
'elements': ['Ac', 'Ac', 'Ac', 'Ac', 'Fe', 'Fe'],
'abc': [4.17722, 7.24989, 18.04806],
'angles': [90.0, 90.0, 90.0029],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000124064',
'prototype_id': 'AB2_3957_spg3',
'location': 'runs_ml_1/binaries/AB2/Ga/GaAc2/xxx_02a-00_agm2000124064',
'formula': 'Ac2Ga',
'elements': ['Ac', 'Ga'],
'spg': 129,
'nsites': 6,
'stress': [[0.40518817, 0.0, 0.0],
[0.0, 0.40518817, 0.0],
[0.0, 0.0, -0.10492158]],
'energy_total': -22.14536359,
'total_mag': 8e-07,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0,
'dos_ef': 8.546524,
'energy_corrected': -22.145363,
'e_above_hull': 0.40523539999999997,
'e_form': 0.057020999999999995,
'e_phase_separation': 0.40523539999999997,
'decomposition': ' Ac5Ga3 Ac ',
'id': 'agm2000124064',
'atoms': {'lattice_mat': [[4.85293122, 0.0, 0.0],
[0.0, 4.85293122, 0.0],
[0.0, 0.0, 21.15436791]],
'coords': [[0.5, 0.0, 0.64546329],
[0.0, 0.5, 0.35453671000000003],
[0.5, 0.5, 0.5],
[0.0, 0.0, 0.5],
[0.0, 0.5, 0.6136003999999999],
[0.5, 0.0, 0.38639959]],
'elements': ['Ac', 'Ac', 'Ac', 'Ac', 'Ga', 'Ga'],
'abc': [4.85293, 4.85293, 21.15437],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000124126',
'prototype_id': 'AB2_3957_spg3',
'location': 'runs_ml_1/binaries/AB2/Ge/GeAc2/xxx_02a-00_agm2000124126',
'formula': 'Ac2Ge',
'elements': ['Ac', 'Ge'],
'spg': 123,
'nsites': 6,
'stress': [[0.31524432, 0.0, 0.0],
[0.0, 0.36259305000000003, 0.0],
[0.0, 0.0, 0.07403169]],
'energy_total': -26.55454625,
'total_mag': 7.97e-05,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0004,
'dos_ef': 6.205858,
'energy_corrected': -26.554546,
'e_above_hull': 0.4044542,
'e_form': -0.14767988,
'e_phase_separation': 0.4044542,
'decomposition': ' Ac4Ge3 Ac ',
'id': 'agm2000124126',
'atoms': {'lattice_mat': [[4.74064626, 0.0, 0.0],
[0.0, 4.73979581, 0.0],
[0.0, 0.0, 21.39140836]],
'coords': [[0.0, 0.0, 0.64939195],
[0.0, 0.0, 0.35060805],
[0.5, 0.0, 0.5],
[0.0, 0.5, 0.5],
[0.5, 0.5, 0.61294476],
[0.5, 0.5, 0.38705524]],
'elements': ['Ac', 'Ac', 'Ac', 'Ac', 'Ge', 'Ge'],
'abc': [4.74065, 4.7398, 21.39141],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000124245',
'prototype_id': 'AB2_3944_spg10',
'location': 'runs_ml_1/binaries/AB2/H/HAc2/xxx_02a-00_agm2000124245',
'formula': 'Ac2H',
'elements': ['H', 'Ac'],
'spg': 10,
'nsites': 3,
'stress': [[0.74849486, 0.0, -0.02184461],
[0.0, 0.56966794, 0.0],
[-0.02184469, 0.0, -0.10482855]],
'energy_total': -10.16057887,
'total_mag': 0.2097253,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0027,
'dos_ef': 4.8631854,
'energy_corrected': -10.160579,
'e_above_hull': 0.7632747999999999,
'e_form': 0.43201023,
'e_phase_separation': 0.7632747999999999,
'decomposition': ' AcH2 Ac ',
'id': 'agm2000124245',
'atoms': {'lattice_mat': [[3.77947153, 0.0, 0.0],
[0.0, 3.67780592, 0.0],
[0.0, 0.0, 18.24293357]],
'coords': [[0.22872468, 0.0, 0.50000001],
[0.44152837, 0.5, 0.58888191],
[0.01592102, 0.5, 0.41111808]],
'elements': ['H', 'Ac', 'Ac'],
'abc': [3.77947, 3.67781, 18.24293],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '']}},
{'mat_id': 'agm2000112606',
'prototype_id': 'A2B3_1147_spg38',
'location': 'runs_ml_1/binaries/A2B3/H/H3Ac2/xxx_02a-00_agm2000112606',
'formula': 'Ac2H3',
'elements': ['H', 'Ac'],
'spg': 187,
'nsites': 5,
'stress': [[2.1268537, 0.0, 0.0],
[0.0, 2.1268537, 0.0],
[0.0, 0.0, -0.47385135]],
'energy_total': -18.38529391,
'total_mag': 0.5254201,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0102,
'dos_ef': 3.2839518,
'energy_corrected': -18.385294,
'e_above_hull': 0.50643396,
'e_form': -0.08984219,
'e_phase_separation': 0.50643396,
'decomposition': ' AcH2 Ac ',
'id': 'agm2000112606',
'atoms': {'lattice_mat': [[3.78321072, 0.0, 0.0],
[-1.89160536, 3.27635659, 0.0],
[0.0, 0.0, 21.16179256]],
'coords': [[0.33333333, 0.66666667, 0.35441232],
[0.33333333, 0.66666667, 0.64558768],
[0.33333333, 0.66666667, 0.5],
[0.0, 0.0, 0.41277368000000003],
[0.0, 0.0, 0.58722633]],
'elements': ['H', 'H', 'H', 'Ac', 'Ac'],
'abc': [3.78321, 3.783216, 21.16179],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '']}},
{'mat_id': 'agm2000124174',
'prototype_id': 'AB2_3957_spg3',
'location': 'runs_ml_1/binaries/AB2/Hg/HgAc2/xxx_02a-00_agm2000124174',
'formula': 'Ac2Hg',
'elements': ['Ac', 'Hg'],
'spg': 129,
'nsites': 6,
'stress': [[0.4592442, 0.012788230000000001, 0.0],
[0.012788230000000001, 0.45926297, 0.0],
[0.0, 0.0, -0.14271487]],
'energy_total': -16.69151565,
'total_mag': -2.4100000000000003e-05,
'band_gap_ind': 0.0,
'band_gap_dir': 0.010400000000000001,
'dos_ef': 9.517194,
'energy_corrected': -16.691515,
'e_above_hull': 0.37440184,
'e_form': 0.05763699,
'e_phase_separation': 0.37440184,
'decomposition': ' AcHg Ac ',
'id': 'agm2000124174',
'atoms': {'lattice_mat': [[4.99446814, 0.00155012, 0.0],
[-0.00206459, 4.9944693000000004, 0.0],
[0.0, 0.0, 21.05849502]],
'coords': [[0.0, 0.5, 0.64384919],
[0.5, 0.0, 0.35615081],
[0.0, 0.0, 0.5],
[0.5, 0.5, 0.5],
[0.0, 0.5, 0.38212671],
[0.5, 0.0, 0.61787329]],
'elements': ['Ac', 'Ac', 'Ac', 'Ac', 'Hg', 'Hg'],
'abc': [4.99447, 4.99447, 21.0585],
'angles': [90.0, 90.0, 90.0059],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000124315',
'prototype_id': 'AB2_3717_spg183',
'location': 'runs_ml_1/binaries/AB2/Ho/HoAc2/xxx_02a-00_agm2000124315',
'formula': 'Ac2Ho',
'elements': ['Ac', 'Ho'],
'spg': 157,
'nsites': 6,
'stress': [[0.40302062, 0.0, 0.0],
[0.0, 0.40302062, 0.0],
[0.0, 0.0, -0.1187149]],
'energy_total': -22.11069313,
'total_mag': -0.0006359,
'band_gap_ind': 0.0,
'band_gap_dir': 0.08,
'dos_ef': 10.29833,
'energy_corrected': -22.110693,
'e_above_hull': 0.57976466,
'e_form': 0.57976466,
'e_phase_separation': 0.57976466,
'decomposition': ' Ac Ho ',
'id': 'agm2000124315',
'atoms': {'lattice_mat': [[6.59198477, 0.0, 0.0],
[-3.29599239, 5.70882628, 0.0],
[0.0, 0.0, 18.10362366]],
'coords': [[0.0, 0.0, 0.59162599],
[0.66856344, 0.0, 0.42018939],
[0.33143654, 0.33143655, 0.4201894],
[0.0, 0.66856344, 0.42018939],
[0.33333333, 0.66666667, 0.57390292],
[0.66666667, 0.33333333, 0.57390292]],
'elements': ['Ac', 'Ac', 'Ac', 'Ac', 'Ho', 'Ho'],
'abc': [6.59198, 6.591987, 18.10362],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000124378',
'prototype_id': 'AB2_3717_spg183',
'location': 'runs_ml_1/binaries/AB2/In/InAc2/xxx_02a-00_agm2000124378',
'formula': 'Ac2In',
'elements': ['Ac', 'In'],
'spg': 157,
'nsites': 6,
'stress': [[0.426315, 0.0, 0.0],
[0.0, 0.426315, 0.0],
[0.0, 0.0, -0.10738456]],
'energy_total': -19.73846316,
'total_mag': -0.0042828,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0004,
'dos_ef': 10.46136,
'energy_corrected': -19.738462,
'e_above_hull': 0.6585993,
'e_form': 0.3620265,
'e_phase_separation': 0.6585993,
'decomposition': ' Ac5In3 Ac ',
'id': 'agm2000124378',
'atoms': {'lattice_mat': [[6.42009267, 0.0, 0.0],
[-3.21004634, 5.55996335, 0.0],
[0.0, 0.0, 18.14902041]],
'coords': [[0.0, 0.0, 0.5934023900000001],
[0.65153377, 0.0, 0.41989327],
[0.34846622, 0.34846621, 0.41989327],
[0.0, 0.6515337999999999, 0.41989327],
[0.33333333, 0.66666667, 0.5734589],
[0.66666667, 0.33333333, 0.5734589]],
'elements': ['Ac', 'Ac', 'Ac', 'Ac', 'In', 'In'],
'abc': [6.42009, 6.420092, 18.14902],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000124404',
'prototype_id': 'AB2_3938_spg123',
'location': 'runs_ml_1/binaries/AB2/Ir/IrAc2/xxx_02a-00_agm2000124404',
'formula': 'Ac2Ir',
'elements': ['Ac', 'Ir'],
'spg': 123,
'nsites': 3,
'stress': [[0.23491579999999998, 0.0, 0.01123536],
[0.0, 0.3412849, 0.0],
[0.01123541, 0.0, -0.28357714]],
'energy_total': -17.3803355,
'total_mag': -3.2200000000000003e-05,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0,
'dos_ef': 3.5510697,
'energy_corrected': -17.380335,
'e_above_hull': 0.49294803000000004,
'e_form': -0.100821644,
'e_phase_separation': 0.38460705,
'decomposition': ' Ac2Ir ',
'id': 'agm2000124404',
'atoms': {'lattice_mat': [[3.7643877100000003, 0.0, 0.0],
[0.0, 3.76254776, 0.0],
[0.0, 0.0, 18.46102733]],
'coords': [[0.71628983, 0.5, 0.59373875],
[0.71666196, 0.5, 0.40626125],
[0.21647589, 0.0, 0.5]],
'elements': ['Ac', 'Ac', 'Ir'],
'abc': [3.76439, 3.76255, 18.46103],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '']}},
{'mat_id': 'agm2000124470',
'prototype_id': 'AB2_3717_spg183',
'location': 'runs_ml_1/binaries/AB2/La/LaAc2/xxx_02a-00_agm2000124470',
'formula': 'Ac2La',
'elements': ['Ac', 'La'],
'spg': 157,
'nsites': 6,
'stress': [[0.28300413, 0.0, 0.0],
[0.0, 0.28300413, 0.0],
[0.0, 0.0, -0.03816126]],
'energy_total': -23.21148786,
'total_mag': -0.00010559999999999999,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0931,
'dos_ef': 8.333257,
'energy_corrected': -23.211489,
'e_above_hull': 0.512856,
'e_form': 0.512856,
'e_phase_separation': 0.512856,
'decomposition': ' Ac La ',
'id': 'agm2000124470',
'atoms': {'lattice_mat': [[6.70553944, 0.0, 0.0],
[-3.35276972, 5.80716751, 0.0],
[0.0, 0.0, 18.07350868]],
'coords': [[0.0, 0.0, 0.5883576500000001],
[0.66975471, 0.0, 0.41830165],
[0.33024529, 0.33024529, 0.41830165],
[0.0, 0.66975471, 0.41830165],
[0.33333333, 0.66666667, 0.5783687],
[0.66666667, 0.33333333, 0.5783687]],
'elements': ['Ac', 'Ac', 'Ac', 'Ac', 'La', 'La'],
'abc': [6.70554, 6.705542, 18.07351],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000131338',
'prototype_id': 'AB2C6_3507_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/Br/Br6LaAc2/xxx_02a-00_agm2000131338',
'formula': 'Ac2LaBr6',
'elements': ['Ac', 'La', 'Br'],
'spg': 162,
'nsites': 9,
'stress': [[0.2728949, -1e-08, 0.0],
[-1e-08, 0.27289492, 0.0],
[0.0, 0.0, -0.05371131]],
'energy_total': -38.3486753,
'total_mag': 0.004429,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0,
'dos_ef': 6.5354486,
'energy_corrected': -38.348675,
'e_above_hull': 0.15451859,
'e_form': -1.6852342,
'e_phase_separation': 0.15451859,
'decomposition': ' La AcBr3 ',
'id': 'agm2000131338',
'atoms': {'lattice_mat': [[7.2539171, 2e-08, 0.0],
[-3.6269587100000003, 6.28207656, 0.0],
[0.0, 0.0, 18.92879204]],
'coords': [[0.33333333, 0.66666667, 0.49999999],
[0.66666667, 0.33333334000000003, 0.49999999],
[0.0, 1e-08, 0.49999999],
[0.67367025, 1.0, 0.6037781999999999],
[0.32632976, 0.32632976, 0.60377821],
[1.0, 0.67367024, 0.60377821],
[0.32632976, 0.0, 0.39622179999999996],
[0.67367024, 0.67367024, 0.39622179999999996],
[0.0, 0.32632975000000003, 0.39622181]],
'elements': ['Ac', 'Ac', 'La', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br'],
'abc': [7.25392, 7.253921, 18.92879],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000132598',
'prototype_id': 'AB2C6_3527_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/I/I6LaAc2/xxx_02a-00_agm2000132598',
'formula': 'Ac2LaI6',
'elements': ['Ac', 'La', 'I'],
'spg': 162,
'nsites': 9,
'stress': [[0.17388234, -1e-08, 0.0],
[-1e-08, 0.1738823, 0.0],
[0.0, 0.0, -0.0442712]],
'energy_total': -34.48313568,
'total_mag': -0.0001241,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0,
'dos_ef': 5.745951,
'energy_corrected': -34.483135,
'e_above_hull': 0.06527952000000001,
'e_form': -1.3375624,
'e_phase_separation': 0.06527952000000001,
'decomposition': ' LaI2 Ac AcI3 ',
'id': 'agm2000132598',
'atoms': {'lattice_mat': [[7.60803926, 5e-08, 0.0],
[-3.80402005, 6.5887547699999995, 0.0],
[0.0, 0.0, 19.27961284]],
'coords': [[0.33333332, 0.66666666, 0.49999999],
[0.6666666800000001, 0.33333333, 0.49999999],
[1e-08, 1e-08, 0.49999999],
[0.67387075, 0.0, 0.6109880400000001],
[0.32612924, 0.32612925, 0.6109880400000001],
[0.0, 0.67387075, 0.6109880400000001],
[0.32612926000000003, 1.0, 0.38901197],
[0.67387073, 0.67387074, 0.38901197],
[1.0, 0.32612925, 0.38901197]],
'elements': ['Ac', 'Ac', 'La', 'I', 'I', 'I', 'I', 'I', 'I'],
'abc': [7.60804, 7.608035, 19.27961],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000124611',
'prototype_id': 'AB2_3717_spg183',
'location': 'runs_ml_1/binaries/AB2/Mg/MgAc2/xxx_02a-00_agm2000124611',
'formula': 'Ac2Mg',
'elements': ['Ac', 'Mg'],
'spg': 157,
'nsites': 6,
'stress': [[0.12193048000000001, 0.0, 0.0],
[0.0, 0.12193048000000001, 0.0],
[0.0, 0.0, 0.05121879]],
'energy_total': -16.44256873,
'total_mag': 0.0010856,
'band_gap_ind': 0.0,
'band_gap_dir': 0.08,
'dos_ef': 11.591826,
'energy_corrected': -16.442568,
'e_above_hull': 0.5906473999999999,
'e_form': 0.53006303,
'e_phase_separation': 0.5906473999999999,
'decomposition': ' AcMg2 Ac ',
'id': 'agm2000124611',
'atoms': {'lattice_mat': [[6.52897136, 0.0, 0.0],
[-3.26448568, 5.65425506, 0.0],
[0.0, 0.0, 18.09974554]],
'coords': [[0.0, 0.0, 0.59223446],
[0.65750209, 0.0, 0.42097539],
[0.34249792, 0.34249791, 0.42097539],
[0.0, 0.6575021, 0.42097539],
[0.33333333, 0.66666667, 0.57241968],
[0.66666667, 0.33333333, 0.57241968]],
'elements': ['Ac', 'Ac', 'Ac', 'Ac', 'Mg', 'Mg'],
'abc': [6.52897, 6.528978, 18.09975],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000133112',
'prototype_id': 'AB2C6_3520_spg12',
'location': 'runs_ml_1/ternaries/AB2C6/Mg/MgI6Ac2/xxx_02a-00_agm2000133112',
'formula': 'Ac2MgI6',
'elements': ['Ac', 'Mg', 'I'],
'spg': 12,
'nsites': 9,
'stress': [[0.1038934, 0.0, 0.0],
[0.0, 0.05525285, 0.02384309],
[0.0, 0.02384311, -0.06572831]],
'energy_total': -30.26488728,
'total_mag': -4.9999999999999996e-06,
'band_gap_ind': 0.4007,
'band_gap_dir': 0.7104,
'dos_ef': 0.80509555,
'energy_corrected': -30.264887,
'e_above_hull': 0.15628281,
'e_form': -1.2391835,
'e_phase_separation': 0.15628281,
'decomposition': ' Mg AcI3 ',
'id': 'agm2000133112',
'atoms': {'lattice_mat': [[4.46383819, -1e-08, 0.0],
[-2.23191831, 11.42353261, 0.0],
[0.0, 0.0, 20.03114524]],
'coords': [[0.14046712, 0.28093428, 0.52780192],
[0.85953287, 0.71906572, 0.47219809],
[0.5, 0.9999999900000001, 0.50000001],
[0.39271504, 0.78543009, 0.58886752],
[0.60728498, 0.21456991, 0.41113248],
[0.25976898, 0.51953796, 0.41425042],
[0.74023101, 0.48046203, 0.58574957],
[0.57217735, 0.14435472, 0.62558306],
[0.42782265, 0.85564531, 0.37441693]],
'elements': ['Ac', 'Ac', 'Mg', 'I', 'I', 'I', 'I', 'I', 'I'],
'abc': [4.46384, 11.639523, 20.03115],
'angles': [90.0, 90.0, 101.0551],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000124936',
'prototype_id': 'AB2_2124_spg47',
'location': 'runs_ml_1/binaries/AB2/N/NAc2/xxx_02a-00_agm2000124936',
'formula': 'Ac2N',
'elements': ['Ac', 'N'],
'spg': 47,
'nsites': 3,
'stress': [[0.30269587000000003, 0.0, -0.00238025],
[0.0, -0.17740175, 0.0],
[-0.00238023, 0.0, 0.1497758]],
'energy_total': -16.84748156,
'total_mag': 0.6867719999999999,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0105,
'dos_ef': 3.6842628,
'energy_corrected': -16.84748,
'e_above_hull': 0.6281848999999999,
'e_form': -0.22604547,
'e_phase_separation': 0.6281848999999999,
'decomposition': ' AcN Ac ',
'id': 'agm2000124936',
'atoms': {'lattice_mat': [[4.06924991, 0.0, 0.0],
[0.0, 3.52092284, 0.0],
[0.0, 0.0, 18.49937112]],
'coords': [[0.11219868000000001, 0.5, 0.59458081],
[0.11061845000000001, 0.5, 0.40541919],
[0.11140857, 0.0, 0.5]],
'elements': ['Ac', 'Ac', 'N'],
'abc': [4.06925, 3.52092, 18.49937],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '']}},
{'mat_id': 'agm2000124831',
'prototype_id': 'AB2_3717_spg183',
'location': 'runs_ml_1/binaries/AB2/Nd/NdAc2/xxx_02a-00_agm2000124831',
'formula': 'Ac2Nd',
'elements': ['Ac', 'Nd'],
'spg': 157,
'nsites': 6,
'stress': [[0.30764496, 0.0, 0.0],
[0.0, 0.30764496, 0.0],
[0.0, 0.0, -0.03736611]],
'energy_total': -22.75539501,
'total_mag': 0.0010634,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0878,
'dos_ef': 9.351998,
'energy_corrected': -22.755396,
'e_above_hull': 0.53566945,
'e_form': 0.53566945,
'e_phase_separation': 0.53566945,
'decomposition': ' Ac Nd ',
'id': 'agm2000124831',
'atoms': {'lattice_mat': [[6.67222455, 0.0, 0.0],
[-3.33611228, 5.7783159600000005, 0.0],
[0.0, 0.0, 18.09701234]],
'coords': [[0.0, 0.0, 0.59005308],
[0.66977341, 0.0, 0.41891918],
[0.33022658, 0.33022658, 0.41891918],
[0.0, 0.66977343, 0.41891918],
[0.33333333, 0.66666667, 0.57659469],
[0.66666667, 0.33333333, 0.5765947]],
'elements': ['Ac', 'Ac', 'Ac', 'Ac', 'Nd', 'Nd'],
'abc': [6.67222, 6.672227, 18.09701],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000131363',
'prototype_id': 'AB2C6_3507_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/Br/Br6NdAc2/xxx_02a-00_agm2000131363',
'formula': 'Ac2NdBr6',
'elements': ['Ac', 'Nd', 'Br'],
'spg': 162,
'nsites': 9,
'stress': [[0.2270973, 1e-08, 0.0],
[1e-08, 0.22709726, 0.0],
[0.0, 0.0, -0.05158007]],
'energy_total': -37.89982253,
'total_mag': -0.0003315,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0,
'dos_ef': 6.6758404,
'energy_corrected': -37.899822,
'e_above_hull': 0.1866571,
'e_form': -1.6530957,
'e_phase_separation': 0.1866571,
'decomposition': ' Nd AcBr3 ',
'id': 'agm2000131363',
'atoms': {'lattice_mat': [[7.20190432, -4e-08, 0.0],
[-3.60095182, 6.23703143, 0.0],
[0.0, 0.0, 18.910593]],
'coords': [[0.33333333, 0.66666667, 0.49999999],
[0.66666667, 0.33333333, 0.49999999],
[0.0, 0.0, 0.49999999],
[0.67831497, 1.0, 0.60339689],
[0.32168503, 0.32168503, 0.60339689],
[0.0, 0.67831497, 0.60339689],
[0.32168504000000003, 0.0, 0.39660311],
[0.67831496, 0.67831496, 0.39660311],
[1.0, 0.32168503, 0.39660311]],
'elements': ['Ac', 'Ac', 'Nd', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br'],
'abc': [7.2019, 7.201901, 18.91059],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000132617',
'prototype_id': 'AB2C6_3520_spg12',
'location': 'runs_ml_1/ternaries/AB2C6/I/I6NdAc2/xxx_02a-00_agm2000132617',
'formula': 'Ac2NdI6',
'elements': ['Ac', 'Nd', 'I'],
'spg': 12,
'nsites': 9,
'stress': [[0.16009289999999998, 0.0, 0.0],
[0.0, 0.14284709, 0.05373829],
[0.0, 0.05373827, -0.04594149]],
'energy_total': -33.94223647,
'total_mag': 0.5158602999999999,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0455,
'dos_ef': 3.8312391999999997,
'energy_corrected': -33.942238,
'e_above_hull': 0.10026983,
'e_form': -1.2951964999999999,
'e_phase_separation': 0.10026983,
'decomposition': ' Nd AcI3 ',
'id': 'agm2000132617',
'atoms': {'lattice_mat': [[4.23839937, -0.0, 0.0],
[-2.11919939, 12.22109332, 0.0],
[0.0, 0.0, 19.90817752]],
'coords': [[0.15272457, 0.30544914, 0.52214206],
[0.84727543, 0.69455086, 0.47785794000000004],
[0.5, 0.0, 0.5],
[0.39603364, 0.79206729, 0.59481098],
[0.60396636, 0.20793271, 0.40518901],
[0.25554166, 0.51108332, 0.40555261000000004],
[0.74445834, 0.48891669, 0.5944474],
[0.58138371, 0.16276742, 0.6232703900000001],
[0.41861628, 0.83723258, 0.37672961]],
'elements': ['Ac', 'Ac', 'Nd', 'I', 'I', 'I', 'I', 'I', 'I'],
'abc': [4.2384, 12.403469, 19.90818],
'angles': [90.0, 90.0, 99.8376],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000124874',
'prototype_id': 'AB2_3938_spg123',
'location': 'runs_ml_1/binaries/AB2/Ni/NiAc2/xxx_02a-00_agm2000124874',
'formula': 'Ac2Ni',
'elements': ['Ni', 'Ac'],
'spg': 123,
'nsites': 3,
'stress': [[-0.73794025, 0.0, -0.021216099999999998],
[0.0, -0.7137555999999999, 0.0],
[-0.02121599, 0.0, -1.1928341]],
'energy_total': -13.3449548,
'total_mag': 3e-06,
'band_gap_ind': 0.0,
'band_gap_dir': 0.004,
'dos_ef': 2.3169305,
'energy_corrected': -13.3449545,
'e_above_hull': 0.3989371,
'e_form': 0.21774864,
'e_phase_separation': 0.3989371,
'decomposition': ' Ac7Ni3 AcNi ',
'id': 'agm2000124874',
'atoms': {'lattice_mat': [[3.7170949, 0.0, 0.0],
[0.0, 3.71684178, 0.0],
[0.0, 0.0, 18.42183186]],
'coords': [[0.19292414, 0.0, 0.5],
[0.69334547, 0.5, 0.59287437],
[0.69250278, 0.5, 0.40712564]],
'elements': ['Ni', 'Ac', 'Ac'],
'abc': [3.71709, 3.71684, 18.42183],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '']}},
{'mat_id': 'agm2000113120',
'prototype_id': 'A2B3_1463_spg51',
'location': 'runs_ml_1/binaries/A2B3/O/O3Ac2/xxx_02a-00_agm2000113120',
'formula': 'Ac2O3',
'elements': ['Ac', 'O'],
'spg': 51,
'nsites': 10,
'stress': [[0.1709221, 0.025414199999999998, -0.00700342],
[0.02541416, 0.12015474, 0.02679221],
[-0.00700343, 0.02679221, -0.47416379999999997]],
'energy_total': -76.56371379,
'total_mag': 8.4e-06,
'band_gap_ind': 2.7041,
'band_gap_dir': 2.7041,
'dos_ef': 0.0,
'energy_corrected': -80.77745,
'e_above_hull': 0.28596404000000003,
'e_form': -3.4594474,
'e_phase_separation': -0.46970513,
'decomposition': ' Ac2O3 ',
'id': 'agm2000113120',
'atoms': {'lattice_mat': [[3.9487703, 0.0, 0.0],
[3.9487703, 6.48183115, 0.0],
[0.0, 0.0, 19.90488519]],
'coords': [[0.8034965900000001, 0.69508113, 0.38147285000000003],
[0.30435588, 0.69424238, 0.54839402],
[0.30460107000000003, 0.19403629, 0.61852715],
[0.80374182, 0.19487505, 0.45160599],
[0.07753238, 0.9209929800000001, 0.37679192],
[0.57871398, 0.41985353000000003, 0.62305181],
[0.0305653, 0.9681244600000001, 0.62320807],
[0.52938369, 0.46926389999999996, 0.37694819],
[0.05404884, 0.44455872, 0.5],
[0.55404884, 0.9445587200000001, 0.5]],
'elements': ['Ac', 'Ac', 'Ac', 'Ac', 'O', 'O', 'O', 'O', 'O', 'O'],
'abc': [3.94877, 7.589921, 19.90489],
'angles': [90.0, 90.0, 58.65],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000125036',
'prototype_id': 'AB2_4050_spg12',
'location': 'runs_ml_1/binaries/AB2/Os/OsAc2/xxx_02a-00_agm2000125036',
'formula': 'Ac2Os',
'elements': ['Ac', 'Os'],
'spg': 12,
'nsites': 6,
'stress': [[0.8150675, -0.00038868, 0.01269948],
[-0.00038864, 0.84604466, 0.0071592900000000004],
[0.01269943, 0.00715935, -0.01917332]],
'energy_total': -37.83624826,
'total_mag': 1e-07,
'band_gap_ind': 0.0,
'band_gap_dir': 0.043500000000000004,
'dos_ef': 6.078876,
'energy_corrected': -37.836246,
'e_above_hull': 0.22667253,
'e_form': 0.17616579000000002,
'e_phase_separation': 0.22667253,
'decomposition': ' Ac5Os2 Os ',
'id': 'agm2000125036',
'atoms': {'lattice_mat': [[4.22149987, 0.00141702, 0.0],
[2.11129586, 7.19657179, 0.0],
[0.0, 0.0, 18.62906141]],
'coords': [[0.66723606, 0.89550438, 0.40259677],
[0.56290611, 0.10449563, 0.59740322],
[0.82352673, 0.58266447, 0.57884038],
[0.40661543, 0.41733553, 0.42115962],
[0.02347698, 0.18349316000000002, 0.49592323],
[0.20666518, 0.8165068400000001, 0.50407678]],
'elements': ['Ac', 'Ac', 'Ac', 'Ac', 'Os', 'Os'],
'abc': [4.2215, 7.49988, 18.62906],
'angles': [90.0, 90.0, 73.6303],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000125145',
'prototype_id': 'AB2_3938_spg123',
'location': 'runs_ml_1/binaries/AB2/P/PAc2/xxx_02a-00_agm2000125145',
'formula': 'Ac2P',
'elements': ['P', 'Ac'],
'spg': 123,
'nsites': 3,
'stress': [[0.07981572, 0.0, -0.04734364],
[0.0, 0.08783114, 0.0],
[-0.04734372, 0.0, -0.04017541]],
'energy_total': -14.33258568,
'total_mag': 1.0704669,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0039000000000000003,
'dos_ef': 4.499538,
'energy_corrected': -14.332585,
'e_above_hull': 0.74313945,
'e_form': -0.23528047,
'e_phase_separation': 0.74313945,
'decomposition': ' AcP Ac ',
'id': 'agm2000125145',
'atoms': {'lattice_mat': [[3.75902454, 0.0, 0.0],
[0.0, 3.75910147, 0.0],
[0.0, 0.0, 18.54596115]],
'coords': [[0.23597002, 0.0, 0.5],
[0.73207942, 0.5, 0.5955992800000001],
[0.7398606400000001, 0.5, 0.40440072]],
'elements': ['P', 'Ac', 'Ac'],
'abc': [3.75902, 3.7591, 18.54596],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '']}},
{'mat_id': 'agm2000125083',
'prototype_id': 'AB2_3938_spg123',
'location': 'runs_ml_1/binaries/AB2/Pd/PdAc2/xxx_02a-00_agm2000125083',
'formula': 'Ac2Pd',
'elements': ['Ac', 'Pd'],
'spg': 123,
'nsites': 3,
'stress': [[0.43872634, 0.0, -0.00200411],
[0.0, 0.47169673, 0.0],
[-0.00200404, 0.0, -0.0521031]],
'energy_total': -13.75583769,
'total_mag': 3e-06,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0006000000000000001,
'dos_ef': 2.8383417,
'energy_corrected': -13.755837,
'e_above_hull': 0.44338903,
'e_form': -0.11537731400000001,
'e_phase_separation': 0.44338903,
'decomposition': ' Ac7Pd3 AcPd ',
'id': 'agm2000125083',
'atoms': {'lattice_mat': [[3.81815605, 0.0, 0.0],
[0.0, 3.81779852, 0.0],
[0.0, 0.0, 18.54075019]],
'coords': [[0.70928967, 0.5, 0.59548563],
[0.7092286800000001, 0.5, 0.40451438],
[0.20925918000000002, 0.0, 0.5]],
'elements': ['Ac', 'Ac', 'Pd'],
'abc': [3.81816, 3.8178, 18.54075],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '']}},
{'mat_id': 'agm2000125123',
'prototype_id': 'AB2_3937_spg38',
'location': 'runs_ml_1/binaries/AB2/Pm/PmAc2/xxx_02a-00_agm2000125123',
'formula': 'Ac2Pm',
'elements': ['Ac', 'Pm'],
'spg': 21,
'nsites': 3,
'stress': [[0.27433488, 0.03803132, 0.0],
[0.03803132, 0.31113696, 0.0],
[0.0, 0.0, -0.11564585000000001]],
'energy_total': -10.55615525,
'total_mag': -7e-07,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0,
'dos_ef': 4.8718677,
'energy_corrected': -10.556155,
'e_above_hull': 0.80377877,
'e_form': 0.80377877,
'e_phase_separation': 0.80377877,
'decomposition': ' Ac Pm ',
'id': 'agm2000125123',
'atoms': {'lattice_mat': [[5.39856032, -1.19284337, 0.0],
[-3.42503835, 4.3400969400000005, 0.0],
[0.0, 0.0, 18.61484505]],
'coords': [[0.0, 0.5, 0.59709576], [0.5, 0.0, 0.40290424], [0.5, 0.5, 0.5]],
'elements': ['Ac', 'Ac', 'Pm'],
'abc': [5.528772, 5.528776, 18.61485],
'angles': [90.0, 90.0, 140.7388],
'cartesian': False,
'props': ['', '', '']}},
{'mat_id': 'agm2000131397',
'prototype_id': 'AB2C6_3507_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/Br/Br6PmAc2/xxx_02a-00_agm2000131397',
'formula': 'Ac2PmBr6',
'elements': ['Ac', 'Pm', 'Br'],
'spg': 162,
'nsites': 9,
'stress': [[0.21963713, 1e-08, 0.0],
[1e-08, 0.21963717, 0.0],
[0.0, 0.0, 0.00952429]],
'energy_total': -37.84716141,
'total_mag': -0.0004474,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0,
'dos_ef': 6.3719196,
'energy_corrected': -37.84716,
'e_above_hull': 0.19059566,
'e_form': -1.6491571999999999,
'e_phase_separation': 0.19059566,
'decomposition': ' Pm AcBr3 ',
'id': 'agm2000131397',
'atoms': {'lattice_mat': [[7.18795693, -2e-08, 0.0],
[-3.59397824, 6.22495384, 0.0],
[0.0, 0.0, 18.89482028]],
'coords': [[0.33333333, 0.66666667, 0.49999999],
[0.66666667, 0.33333333, 0.49999999],
[0.0, 0.0, 0.49999999],
[0.68092284, 0.0, 0.60306582],
[0.31907717, 0.31907717, 0.60306582],
[0.0, 0.68092283, 0.60306582],
[0.31907717, 1.0, 0.39693419],
[0.68092283, 0.68092283, 0.39693419],
[1.0, 0.31907717, 0.39693419]],
'elements': ['Ac', 'Ac', 'Pm', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br'],
'abc': [7.18796, 7.187955, 18.89482],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000132640',
'prototype_id': 'AB2C6_3528_spg12',
'location': 'runs_ml_1/ternaries/AB2C6/I/I6PmAc2/xxx_02a-00_agm2000132640',
'formula': 'Ac2PmI6',
'elements': ['Ac', 'Pm', 'I'],
'spg': 12,
'nsites': 9,
'stress': [[0.19888793, 0.0, 0.0],
[0.0, 0.13110207000000001, -0.04023666],
[0.0, -0.0402367, -0.02579224]],
'energy_total': -33.88991925,
'total_mag': 0.6185497,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0614,
'dos_ef': 3.9344509,
'energy_corrected': -33.889920000000004,
'e_above_hull': 0.10417016600000001,
'e_form': -1.2912962000000001,
'e_phase_separation': 0.10417016600000001,
'decomposition': ' Pm AcI3 ',
'id': 'agm2000132640',
'atoms': {'lattice_mat': [[4.25238485, 0.0, 0.0],
[-2.12619243, 12.10340307, 0.0],
[0.0, 0.0, 19.92720581]],
'coords': [[0.15148658, 0.30297318, 0.52197989],
[0.84851342, 0.69702683, 0.47802012],
[0.49999999, 0.9999999900000001, 0.5],
[0.39648656, 0.79297312, 0.59535992],
[0.60351345, 0.20702688, 0.40464008],
[0.25582805000000003, 0.51165612, 0.40602257],
[0.74417195, 0.48834389, 0.59397743],
[0.5803132, 0.1606264, 0.6236301200000001],
[0.41968679999999997, 0.8393735999999999, 0.37636988]],
'elements': ['Ac', 'Ac', 'Pm', 'I', 'I', 'I', 'I', 'I', 'I'],
'abc': [4.25238, 12.288734, 19.92721],
'angles': [90.0, 90.0, 99.9634],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000125192',
'prototype_id': 'AB2_3717_spg183',
'location': 'runs_ml_1/binaries/AB2/Pr/PrAc2/xxx_02a-00_agm2000125192',
'formula': 'Ac2Pr',
'elements': ['Pr', 'Ac'],
'spg': 157,
'nsites': 6,
'stress': [[0.3028451, 0.0, 0.0],
[0.0, 0.3028451, 0.0],
[0.0, 0.0, -0.04900968]],
'energy_total': -22.83257243,
'total_mag': 0.0016809,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0847,
'dos_ef': 9.1506195,
'energy_corrected': -22.832573,
'e_above_hull': 0.52669436,
'e_form': 0.52669436,
'e_phase_separation': 0.52669436,
'decomposition': ' Ac Pr ',
'id': 'agm2000125192',
'atoms': {'lattice_mat': [[6.68969142, 0.0, 0.0],
[-3.34484571, 5.79344271, 0.0],
[0.0, 0.0, 18.09757462]],
'coords': [[0.33333333, 0.66666667, 0.57713158],
[0.66666667, 0.33333333, 0.57713158],
[0.0, 0.0, 0.58980395],
[0.66999701, 0.0, 0.41864429999999997],
[0.33000299, 0.33000299, 0.41864429999999997],
[0.0, 0.66999701, 0.41864429000000003]],
'elements': ['Pr', 'Pr', 'Ac', 'Ac', 'Ac', 'Ac'],
'abc': [6.68969, 6.689691, 18.09757],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000132662',
'prototype_id': 'AB2C6_3520_spg12',
'location': 'runs_ml_1/ternaries/AB2C6/I/I6PrAc2/xxx_02a-00_agm2000132662',
'formula': 'Ac2PrI6',
'elements': ['Ac', 'Pr', 'I'],
'spg': 12,
'nsites': 9,
'stress': [[0.21053036, 0.0, 0.0],
[0.0, 0.11310812, -0.00421207],
[0.0, -0.0042121, -0.06554299999999999]],
'energy_total': -33.9986168,
'total_mag': 0.1441026,
'band_gap_ind': 0.0,
'band_gap_dir': 0.008700000000000001,
'dos_ef': 3.938764,
'energy_corrected': -33.998615,
'e_above_hull': 0.095301285,
'e_form': -1.300165,
'e_phase_separation': 0.095301285,
'decomposition': ' Pr AcI3 ',
'id': 'agm2000132662',
'atoms': {'lattice_mat': [[4.20949868, -0.0, 0.0],
[-2.10474938, 12.38828649, 0.0],
[0.0, 0.0, 19.87015146]],
'coords': [[0.15478146, 0.30956292, 0.52256776],
[0.84521855, 0.69043709, 0.47743224],
[0.5, 0.0, 0.5],
[0.39561034, 0.79122068, 0.59366543],
[0.60438967, 0.20877932000000002, 0.40633457],
[0.25466016, 0.50932034, 0.40450979000000004],
[0.74533983, 0.49067966, 0.59549021],
[0.58289929, 0.1657986, 0.62254943],
[0.4171007, 0.8342014, 0.37745057]],
'elements': ['Ac', 'Ac', 'Pr', 'I', 'I', 'I', 'I', 'I', 'I'],
'abc': [4.2095, 12.565815, 19.87015],
'angles': [90.0, 90.0, 99.6424],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000125214',
'prototype_id': 'AB2_3938_spg123',
'location': 'runs_ml_1/binaries/AB2/Pt/PtAc2/xxx_02a-00_agm2000125214',
'formula': 'Ac2Pt',
'elements': ['Ac', 'Pt'],
'spg': 123,
'nsites': 3,
'stress': [[0.40940204, 0.0, 0.00876655],
[0.0, 0.42276323, 0.0],
[0.00876654, 0.0, -0.12889846]],
'energy_total': -15.41804803,
'total_mag': -1.8e-06,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0,
'dos_ef': 2.100424,
'energy_corrected': -15.418048,
'e_above_hull': 0.44108564,
'e_form': -0.38679179999999996,
'e_phase_separation': 0.44108564,
'decomposition': ' Ac6Pt5 Ac7Pt3 ',
'id': 'agm2000125214',
'atoms': {'lattice_mat': [[3.81898622, 0.0, 0.0],
[0.0, 3.81898623, 0.0],
[0.0, 0.0, 18.49205564]],
'coords': [[0.70104696, 0.5, 0.59442043],
[0.70132824, 0.5, 0.40557957],
[0.2011876, 0.0, 0.49999999]],
'elements': ['Ac', 'Ac', 'Pt'],
'abc': [3.81899, 3.81899, 18.49206],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '']}},
{'mat_id': 'agm2000123030',
'prototype_id': 'AB2_3717_spg183',
'location': 'runs_ml_1/binaries/AB2/Ac/Ac2Pu/xxx_02a-00_agm2000123030',
'formula': 'Ac2Pu',
'elements': ['Ac', 'Pu'],
'spg': 157,
'nsites': 6,
'stress': [[0.6282732, 0.0, 0.0],
[0.0, 0.6282732, 0.0],
[0.0, 0.0, -0.11675238]],
'energy_total': -40.68316338,
'total_mag': 12.482425,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0114,
'dos_ef': 21.426903,
'energy_corrected': -40.683163,
'e_above_hull': 0.7357404,
'e_form': 0.7357404,
'e_phase_separation': 0.7357404,
'decomposition': ' Ac Pu ',
'id': 'agm2000123030',
'atoms': {'lattice_mat': [[6.49181265, 0.0, 0.0],
[-3.24590633, 5.62207467, 0.0],
[0.0, 0.0, 18.18671615]],
'coords': [[0.0, 0.0, 0.59378911],
[0.66580022, 0.0, 0.41856692],
[0.33419978, 0.33419978, 0.41856692],
[0.0, 0.66580022, 0.41856692],
[0.33333333, 0.66666667, 0.57525507],
[0.66666667, 0.33333333, 0.57525507]],
'elements': ['Ac', 'Ac', 'Ac', 'Ac', 'Pu', 'Pu'],
'abc': [6.49181, 6.49181, 18.18672],
'angles': [90.0, 90.0, 120.0001],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000132514',
'prototype_id': 'AB2C6_3527_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/I/I6Ac2Pu/xxx_02a-00_agm2000132514',
'formula': 'Ac2PuI6',
'elements': ['Ac', 'Pu', 'I'],
'spg': 162,
'nsites': 9,
'stress': [[0.31867918, 3.0000000000000004e-08, 0.0],
[3.0000000000000004e-08, 0.31867915, 0.0],
[0.0, 0.0, -0.1322158]],
'energy_total': -42.83312585,
'total_mag': 7.29104,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0131,
'dos_ef': 18.474928,
'energy_corrected': -42.833126,
'e_above_hull': 0.17507069,
'e_form': -1.2203957,
'e_phase_separation': 0.17507069,
'decomposition': ' Pu AcI3 ',
'id': 'agm2000132514',
'atoms': {'lattice_mat': [[7.66909076, -6.000000000000001e-08, 0.0],
[-3.83454474, 6.64162719, 0.0],
[0.0, 0.0, 19.16799603]],
'coords': [[0.33333334000000003, 0.66666667, 0.49999999],
[0.66666666, 0.33333334000000003, 0.49999999],
[0.0, 0.0, 0.49999999],
[0.67883041, 0.0, 0.6087228],
[0.3211696, 0.3211696, 0.60872279],
[0.0, 0.67883041, 0.60872279],
[0.32116959, 1.0, 0.39127722],
[0.6788304, 0.6788304, 0.39127722],
[1e-08, 0.3211696, 0.39127722]],
'elements': ['Ac', 'Ac', 'Pu', 'I', 'I', 'I', 'I', 'I', 'I'],
'abc': [7.66909, 7.66909, 19.168],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000125260',
'prototype_id': 'AB2_3938_spg123',
'location': 'runs_ml_1/binaries/AB2/Rh/RhAc2/xxx_02a-00_agm2000125260',
'formula': 'Ac2Rh',
'elements': ['Ac', 'Rh'],
'spg': 123,
'nsites': 3,
'stress': [[0.852524, 0.0, 0.03385071],
[0.0, 0.88416195, 0.0],
[0.033850740000000004, 0.0, -0.19389352]],
'energy_total': -15.81237943,
'total_mag': 7.13e-05,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0,
'dos_ef': 3.9796614999999997,
'energy_corrected': -15.812380000000001,
'e_above_hull': 0.4768098,
'e_form': -0.08135398,
'e_phase_separation': 0.44598857000000003,
'decomposition': ' Ac2Rh ',
'id': 'agm2000125260',
'atoms': {'lattice_mat': [[3.75154947, 0.0, 0.0],
[0.0, 3.75163871, 0.0],
[0.0, 0.0, 18.49398631]],
'coords': [[0.72523298, 0.5, 0.59446277],
[0.7268787999999999, 0.5, 0.40553723],
[0.22605589, 0.0, 0.5]],
'elements': ['Ac', 'Ac', 'Rh'],
'abc': [3.75155, 3.75164, 18.49399],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '']}},
{'mat_id': 'agm2000125292',
'prototype_id': 'AB2_3938_spg123',
'location': 'runs_ml_1/binaries/AB2/Ru/RuAc2/xxx_02a-00_agm2000125292',
'formula': 'Ac2Ru',
'elements': ['Ru', 'Ac'],
'spg': 123,
'nsites': 3,
'stress': [[0.6293497, 0.0, 0.07404039],
[0.0, 0.61509943, 0.0],
[0.07404026, 0.0, -0.28870708]],
'energy_total': -16.76900234,
'total_mag': 0.5586346,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0262,
'dos_ef': 4.3964944,
'energy_corrected': -16.769003,
'e_above_hull': 0.42942798,
'e_form': 0.24123719999999998,
'e_phase_separation': 0.408644,
'decomposition': ' Ac2Ru ',
'id': 'agm2000125292',
'atoms': {'lattice_mat': [[3.69347552, 0.0, 0.0],
[0.0, 3.69365767, 0.0],
[0.0, 0.0, 18.55971768]],
'coords': [[0.21660813, 0.0, 0.5],
[0.71542467, 0.5, 0.59589903],
[0.71779162, 0.5, 0.40410097]],
'elements': ['Ru', 'Ac', 'Ac'],
'abc': [3.69348, 3.69366, 18.55972],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '']}},
{'mat_id': 'agm2000125674',
'prototype_id': 'AB2_3938_spg123',
'location': 'runs_ml_1/binaries/AB2/S/SAc2/xxx_02a-00_agm2000125674',
'formula': 'Ac2S',
'elements': ['Ac', 'S'],
'spg': 123,
'nsites': 3,
'stress': [[0.02894978, 0.0, 0.08083061],
[0.0, 0.03344225, 0.0],
[0.08083059000000001, 0.0, -0.08016729]],
'energy_total': -13.71273793,
'total_mag': 0.5719756,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0058000000000000005,
'dos_ef': 3.8370118,
'energy_corrected': -14.376198,
'e_above_hull': 0.8836432999999999,
'e_form': -0.6772921,
'e_phase_separation': 0.8836432999999999,
'decomposition': ' Ac AcS ',
'id': 'agm2000125674',
'atoms': {'lattice_mat': [[3.67485779, 0.0, 0.0],
[0.0, 3.67479264, 0.0],
[0.0, 0.0, 18.82154354]],
'coords': [[0.69086755, 0.5, 0.60152046],
[0.69726844, 0.5, 0.39847954],
[0.19406799, 0.0, 0.5]],
'elements': ['Ac', 'Ac', 'S'],
'abc': [3.67486, 3.67479, 18.82154],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '']}},
{'mat_id': 'agm2000113592',
'prototype_id': 'A2B3_1185_spg10',
'location': 'runs_ml_1/binaries/A2B3/S/S3Ac2/xxx_02a-00_agm2000113592',
'formula': 'Ac2S3',
'elements': ['Ac', 'S'],
'spg': 25,
'nsites': 5,
'stress': [[-0.07030464, 0.0, 0.0],
[0.0, -0.02782676, 0.0],
[0.0, 0.0, -0.12401275]],
'energy_total': -28.88436903,
'total_mag': 0.0,
'band_gap_ind': 1.8343,
'band_gap_dir': 2.234,
'dos_ef': 0.0,
'energy_corrected': -30.874748,
'e_above_hull': 0.52076846,
'e_form': -2.055106,
'e_phase_separation': 0.26386163,
'decomposition': ' Ac2S3 ',
'id': 'agm2000113592',
'atoms': {'lattice_mat': [[5.25825539, 0.0, 0.0],
[0.0, 5.54229326, 0.0],
[0.0, 0.0, 18.7526735]],
'coords': [[0.5, 0.5, 0.55958589],
[0.0, 0.0, 0.44954581],
[0.0, 0.5, 0.49918219999999996],
[0.5, 0.0, 0.39578603],
[0.5, 0.0, 0.59590008]],
'elements': ['Ac', 'Ac', 'S', 'S', 'S'],
'abc': [5.25826, 5.54229, 18.75267],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '']}},
{'mat_id': 'agm2000125379',
'prototype_id': 'AB2_3717_spg183',
'location': 'runs_ml_1/binaries/AB2/Sc/ScAc2/xxx_02a-00_agm2000125379',
'formula': 'Ac2Sc',
'elements': ['Sc', 'Ac'],
'spg': 157,
'nsites': 6,
'stress': [[0.33857825, 0.0, 0.0],
[0.0, 0.33857825, 0.0],
[0.0, 0.0, -0.09311705]],
'energy_total': -25.29201796,
'total_mag': -0.0003973,
'band_gap_ind': 0.0,
'band_gap_dir': 0.08030000000000001,
'dos_ef': 8.973129,
'energy_corrected': -25.292019,
'e_above_hull': 0.63413334,
'e_form': 0.63413334,
'e_phase_separation': 0.63413334,
'decomposition': ' Ac Sc ',
'id': 'agm2000125379',
'atoms': {'lattice_mat': [[6.47240098, 0.0, 0.0],
[-3.23620049, 5.60526367, 0.0],
[0.0, 0.0, 18.11628737]],
'coords': [[0.33333333, 0.66666667, 0.56811694],
[0.66666667, 0.33333333, 0.56811694],
[0.0, 0.0, 0.59495337],
[0.66513878, 0.0, 0.42293759000000003],
[0.33486121, 0.33486121, 0.42293758000000004],
[0.0, 0.66513879, 0.42293758000000004]],
'elements': ['Sc', 'Sc', 'Ac', 'Ac', 'Ac', 'Ac'],
'abc': [6.4724, 6.472398, 18.11629],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000133642',
'prototype_id': 'AB2C6_3520_spg12',
'location': 'runs_ml_1/ternaries/AB2C6/Sc/ScI6Ac2/xxx_02a-00_agm2000133642',
'formula': 'Ac2ScI6',
'elements': ['Ac', 'Sc', 'I'],
'spg': 12,
'nsites': 9,
'stress': [[0.12009189, 0.0, 0.0],
[0.0, 0.1132354, 0.03237168],
[0.0, 0.03237169, -0.04282106]],
'energy_total': -35.02761248,
'total_mag': 0.0004572,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0001,
'dos_ef': 5.3387833,
'energy_corrected': -35.02761,
'e_above_hull': 0.1534173,
'e_form': -1.2420491,
'e_phase_separation': 0.1534173,
'decomposition': ' Sc AcI3 ',
'id': 'agm2000133642',
'atoms': {'lattice_mat': [[4.41257409, -0.0, 0.0],
[-2.20628696, 11.484355709999999, 0.0],
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[0.74208607, 0.48417215, 0.59128179],
[0.57244268, 0.14488537, 0.62157149],
[0.42755732, 0.85511463, 0.37842851]],
'elements': ['Ac', 'Ac', 'Sc', 'I', 'I', 'I', 'I', 'I', 'I'],
'abc': [4.41257, 11.694368, 19.8188],
'angles': [90.0, 90.0, 100.8747],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000125453',
'prototype_id': 'AB2_3938_spg123',
'location': 'runs_ml_1/binaries/AB2/Se/SeAc2/xxx_02a-00_agm2000125453',
'formula': 'Ac2Se',
'elements': ['Ac', 'Se'],
'spg': 123,
'nsites': 3,
'stress': [[0.13871615, 0.0, -0.0268031],
[0.0, 0.16080873, 0.0],
[-0.02680314, 0.0, 0.05129866]],
'energy_total': -13.02164987,
'total_mag': -0.0017971999999999999,
'band_gap_ind': 0.0,
'band_gap_dir': 0.024300000000000002,
'dos_ef': 4.708752,
'energy_corrected': -13.02165,
'e_above_hull': 0.80426604,
'e_form': -0.44008178000000003,
'e_phase_separation': 0.80426604,
'decomposition': ' Ac AcSe ',
'id': 'agm2000125453',
'atoms': {'lattice_mat': [[3.76791052, 0.0, 0.0],
[0.0, 3.76765024, 0.0],
[0.0, 0.0, 19.00159936]],
'coords': [[0.71343506, 0.5, 0.60529638],
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[0.21283957, 0.0, 0.5]],
'elements': ['Ac', 'Ac', 'Se'],
'abc': [3.76791, 3.76765, 19.0016],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '']}},
{'mat_id': 'agm2000113434',
'prototype_id': 'A2B3_1169_spg10',
'location': 'runs_ml_1/binaries/A2B3/Se/Se3Ac2/xxx_02a-00_agm2000113434',
'formula': 'Ac2Se3',
'elements': ['Ac', 'Se'],
'spg': 25,
'nsites': 5,
'stress': [[0.11781126, 0.0, 0.0],
[0.0, 0.06771326, 0.0],
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'energy_total': -26.32341521,
'total_mag': 0.0,
'band_gap_ind': 1.4174,
'band_gap_dir': 1.8253,
'dos_ef': -0.00041799999999999997,
'energy_corrected': -26.323416,
'e_above_hull': 0.5100998999999999,
'e_form': -1.5305895,
'e_phase_separation': 0.27740014,
'decomposition': ' Ac2Se3 ',
'id': 'agm2000113434',
'atoms': {'lattice_mat': [[5.27398374, 0.0, 0.0],
[0.0, 5.91821558, 0.0],
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[0.5, 0.0, 0.38733986000000004],
[0.5, 0.0, 0.59602656]],
'elements': ['Ac', 'Ac', 'Se', 'Se', 'Se'],
'abc': [5.27398, 5.91822, 18.95583],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '']}},
{'mat_id': 'agm2000125492',
'prototype_id': 'AB2_3957_spg3',
'location': 'runs_ml_1/binaries/AB2/Si/SiAc2/xxx_02a-00_agm2000125492',
'formula': 'Ac2Si',
'elements': ['Ac', 'Si'],
'spg': 129,
'nsites': 6,
'stress': [[0.05442545, 0.0, 0.0],
[0.0, 0.00027659, 0.0],
[0.0, 0.0, -0.29870959999999996]],
'energy_total': -27.21276385,
'total_mag': 1e-07,
'band_gap_ind': 0.0,
'band_gap_dir': 0.002,
'dos_ef': 3.66074,
'energy_corrected': -27.212765,
'e_above_hull': 0.39955682000000003,
'e_form': 0.011169154,
'e_phase_separation': 0.39955682000000003,
'decomposition': ' Ac5Si3 Ac ',
'id': 'agm2000125492',
'atoms': {'lattice_mat': [[4.7173595, 0.0, 0.0],
[0.0, 4.71957978, 0.0],
[0.0, 0.0, 21.33677412]],
'coords': [[0.5, 0.0, 0.64849419],
[0.0, 0.5, 0.35150581000000003],
[0.5, 0.5, 0.5001520700000001],
[0.0, 0.0, 0.49984793],
[0.0, 0.5, 0.61295084],
[0.5, 0.0, 0.38704916]],
'elements': ['Ac', 'Ac', 'Ac', 'Ac', 'Si', 'Si'],
'abc': [4.71736, 4.71958, 21.33677],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000125530',
'prototype_id': 'AB2_3717_spg183',
'location': 'runs_ml_1/binaries/AB2/Sm/SmAc2/xxx_02a-00_agm2000125530',
'formula': 'Ac2Sm',
'elements': ['Ac', 'Sm'],
'spg': 157,
'nsites': 6,
'stress': [[0.32491794, 0.0, 0.0],
[0.0, 0.32491794, 0.0],
[0.0, 0.0, -0.0388637]],
'energy_total': -22.56463136,
'total_mag': 0.0055128,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0902,
'dos_ef': 9.738284,
'energy_corrected': -22.56463,
'e_above_hull': 0.55123484,
'e_form': 0.55123484,
'e_phase_separation': 0.55123484,
'decomposition': ' Ac Sm ',
'id': 'agm2000125530',
'atoms': {'lattice_mat': [[6.64544677, 0.0, 0.0],
[-3.3227233800000002, 5.75512572, 0.0],
[0.0, 0.0, 18.09629536]],
'coords': [[0.0, 0.0, 0.59044981],
[0.66935735, 0.0, 0.41934875],
[0.33064264, 0.33064264, 0.41934875],
[0.0, 0.66935736, 0.41934875],
[0.33333333, 0.66666667, 0.57575198],
[0.66666667, 0.33333333, 0.57575198]],
'elements': ['Ac', 'Ac', 'Ac', 'Ac', 'Sm', 'Sm'],
'abc': [6.64545, 6.645449, 18.0963],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000131442',
'prototype_id': 'AB2C6_3507_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/Br/Br6SmAc2/xxx_02a-00_agm2000131442',
'formula': 'Ac2SmBr6',
'elements': ['Ac', 'Sm', 'Br'],
'spg': 162,
'nsites': 9,
'stress': [[0.17467563, 0.0, 0.0],
[0.0, 0.17467564, 0.0],
[0.0, 0.0, -0.13953939999999998]],
'energy_total': -37.75912245,
'total_mag': -1.38e-05,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0,
'dos_ef': 6.2556515,
'energy_corrected': -37.75912,
'e_above_hull': 0.19688094,
'e_form': -1.6428718999999998,
'e_phase_separation': 0.19688094,
'decomposition': ' Sm AcBr3 ',
'id': 'agm2000131442',
'atoms': {'lattice_mat': [[7.17580705, -1e-08, 0.0],
[-3.58790342, 6.21443126, 0.0],
[0.0, 0.0, 18.88914982]],
'coords': [[0.33333334000000003, 0.66666667, 0.49999999],
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[0.68279784, 1.0, 0.60294667],
[0.31720216, 0.31720215, 0.60294667],
[1.0, 0.68279785, 0.60294667],
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[0.68279784, 0.68279784, 0.39705334000000003],
[0.0, 0.31720216, 0.39705334000000003]],
'elements': ['Ac', 'Ac', 'Sm', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br'],
'abc': [7.17581, 7.175804, 18.88915],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000132682',
'prototype_id': 'AB2C6_3520_spg12',
'location': 'runs_ml_1/ternaries/AB2C6/I/I6SmAc2/xxx_02a-00_agm2000132682',
'formula': 'Ac2SmI6',
'elements': ['Ac', 'Sm', 'I'],
'spg': 12,
'nsites': 9,
'stress': [[0.14846747, 1e-08, 0.0],
[1e-08, 0.17780964, -0.0117503],
[0.0, -0.01175025, -0.02797444]],
'energy_total': -33.8164359,
'total_mag': 0.6263567999999999,
'band_gap_ind': 0.0,
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'dos_ef': 4.2732744,
'energy_corrected': -33.816437,
'e_above_hull': 0.10883816,
'e_form': -1.2866282,
'e_phase_separation': 0.10883816,
'decomposition': ' Sm AcI3 ',
'id': 'agm2000132682',
'atoms': {'lattice_mat': [[4.27103288, -0.0, 0.0],
[-2.13551609, 12.00019213, 0.0],
[0.0, 0.0, 19.95170502]],
'coords': [[0.15032553, 0.30065106, 0.52206228],
[0.84967445, 0.69934894, 0.47793773],
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[0.57931132, 0.15862264, 0.62409228],
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'elements': ['Ac', 'Ac', 'Sm', 'I', 'I', 'I', 'I', 'I', 'I'],
'abc': [4.27103, 12.188725, 19.95171],
'angles': [90.0, 90.0, 100.0906],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000125562',
'prototype_id': 'AB2_3957_spg3',
'location': 'runs_ml_1/binaries/AB2/Sn/SnAc2/xxx_02a-00_agm2000125562',
'formula': 'Ac2Sn',
'elements': ['Ac', 'Sn'],
'spg': 129,
'nsites': 6,
'stress': [[0.48842198000000003, 0.0, 0.0],
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'energy_total': -25.78225282,
'total_mag': 5.6800000000000005e-05,
'band_gap_ind': 0.0,
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'dos_ef': 3.9045372,
'energy_corrected': -25.782253,
'e_above_hull': 0.32159302,
'e_form': -0.22380506,
'e_phase_separation': 0.32159302,
'decomposition': ' Ac5Sn3 Ac ',
'id': 'agm2000125562',
'atoms': {'lattice_mat': [[4.92005124, 0.0, 0.0],
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'elements': ['Ac', 'Ac', 'Ac', 'Ac', 'Sn', 'Sn'],
'abc': [4.92005, 4.92196, 21.47038],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000125729',
'prototype_id': 'AB2_3717_spg183',
'location': 'runs_ml_1/binaries/AB2/Tb/TbAc2/xxx_02a-00_agm2000125729',
'formula': 'Ac2Tb',
'elements': ['Ac', 'Tb'],
'spg': 157,
'nsites': 6,
'stress': [[0.40764892, 0.0, 0.0],
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'total_mag': 0.0020307999999999997,
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'dos_ef': 10.244924,
'energy_corrected': -22.272552,
'e_above_hull': 0.5702851999999999,
'e_form': 0.5702851999999999,
'e_phase_separation': 0.5702851999999999,
'decomposition': ' Ac Tb ',
'id': 'agm2000125729',
'atoms': {'lattice_mat': [[6.60967973, 0.0, 0.0],
[-3.30483986, 5.72415056, 0.0],
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'elements': ['Ac', 'Ac', 'Ac', 'Ac', 'Tb', 'Tb'],
'abc': [6.60968, 6.609679, 18.09933],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000132695',
'prototype_id': 'AB2C6_3527_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/I/I6TbAc2/xxx_02a-00_agm2000132695',
'formula': 'Ac2TbI6',
'elements': ['Ac', 'Tb', 'I'],
'spg': 162,
'nsites': 9,
'stress': [[0.25521684, 0.0, 0.0],
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'energy_total': -33.59074738,
'total_mag': -3e-07,
'band_gap_ind': 0.0,
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'dos_ef': 4.9993834,
'energy_corrected': -33.590748,
'e_above_hull': 0.12403814,
'e_form': -1.2714282,
'e_phase_separation': 0.12403814,
'decomposition': ' Tb AcI3 ',
'id': 'agm2000132695',
'atoms': {'lattice_mat': [[7.5317072, 1e-08, 0.0],
[-3.76585373, 6.52264976, 0.0],
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'coords': [[0.33333334000000003, 0.66666666, 0.49999999],
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'elements': ['Ac', 'Ac', 'Tb', 'I', 'I', 'I', 'I', 'I', 'I'],
'abc': [7.53171, 7.531706, 19.17632],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000125789',
'prototype_id': 'AB2_5927_spg123',
'location': 'runs_ml_1/binaries/AB2/Te/TeAc2/xxx_02a-00_agm2000125789',
'formula': 'Ac2Te',
'elements': ['Ac', 'Te'],
'spg': 123,
'nsites': 3,
'stress': [[0.31594893, 0.0, -0.05242156],
[0.0, 0.32281795, 0.0],
[-0.0524216, 0.0, -0.08825398]],
'energy_total': -12.20481625,
'total_mag': 0.21715869999999998,
'band_gap_ind': 0.0,
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'dos_ef': 5.206936,
'energy_corrected': -12.204816,
'e_above_hull': 0.7115509999999999,
'e_form': -0.28208852,
'e_phase_separation': 0.7115509999999999,
'decomposition': ' Ac AcTe ',
'id': 'agm2000125789',
'atoms': {'lattice_mat': [[3.9415972999999997, 0.0, 0.0],
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'elements': ['Ac', 'Ac', 'Te'],
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'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '']}},
{'mat_id': 'agm2000113699',
'prototype_id': 'A2B3_1169_spg10',
'location': 'runs_ml_1/binaries/A2B3/Te/Te3Ac2/xxx_02a-00_agm2000113699',
'formula': 'Ac2Te3',
'elements': ['Ac', 'Te'],
'spg': 99,
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'stress': [[0.22352162, 0.0, 0.0],
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'energy_total': -23.30159939,
'total_mag': -2.2e-06,
'band_gap_ind': 0.0044,
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'dos_ef': 4.254836,
'energy_corrected': -23.3016,
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'e_form': -1.1319386,
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'decomposition': ' Ac2Te3 ',
'id': 'agm2000113699',
'atoms': {'lattice_mat': [[5.89272861, 0.0, 0.0],
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'elements': ['Ac', 'Ac', 'Te', 'Te', 'Te'],
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'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '']}},
{'mat_id': 'agm2000123031',
'prototype_id': 'AB2_3711_spg123',
'location': 'runs_ml_1/binaries/AB2/Ac/Ac2Th/xxx_02a-00_agm2000123031',
'formula': 'Ac2Th',
'elements': ['Ac', 'Th'],
'spg': 123,
'nsites': 6,
'stress': [[0.13671479, 0.02056813, 0.0011611],
[0.020568160000000002, 0.18495657000000001, 0.00739887],
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'energy_total': -28.85686568,
'total_mag': 1.5700000000000002e-05,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0002,
'dos_ef': 7.833614,
'energy_corrected': -28.856865,
'e_above_hull': 0.4027569,
'e_form': 0.4027569,
'e_phase_separation': 0.4027569,
'decomposition': ' Ac Th ',
'id': 'agm2000123031',
'atoms': {'lattice_mat': [[3.7609996900000002, 0.3792642, 0.0],
[2.98828688, 7.92656993, 0.0],
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'coords': [[0.64435178, 0.9968238500000001, 0.37525174],
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'elements': ['Ac', 'Ac', 'Ac', 'Ac', 'Th', 'Th'],
'abc': [3.780074, 8.47115, 19.98658],
'angles': [90.0, 90.0, 63.5855],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000111857',
'prototype_id': 'A2B3_1148_spg6',
'location': 'runs_ml_1/binaries/A2B3/Ac/Ac2Th3/xxx_02a-00_agm2000111857',
'formula': 'Ac2Th3',
'elements': ['Ac', 'Th'],
'spg': 12,
'nsites': 5,
'stress': [[0.12903973, 0.0, 0.0],
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'energy_total': -27.45593839,
'total_mag': 0.00033299999999999996,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0322,
'dos_ef': 8.815817,
'energy_corrected': -27.455938,
'e_above_hull': 0.60408527,
'e_form': 0.60408527,
'e_phase_separation': 0.60408527,
'decomposition': ' Ac Th ',
'id': 'agm2000111857',
'atoms': {'lattice_mat': [[3.57982027, 0.0, 0.0],
[-1.78991013, 5.53889379, 0.0],
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'coords': [[0.46656876, 0.93311608, 0.33855126],
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'elements': ['Ac', 'Ac', 'Th', 'Th', 'Th'],
'abc': [3.57982, 5.820917, 22.15322],
'angles': [90.0, 90.0, 107.9084],
'cartesian': False,
'props': ['', '', '', '', '']}},
{'mat_id': 'agm2000125884',
'prototype_id': 'AB2_3938_spg123',
'location': 'runs_ml_1/binaries/AB2/Tl/TlAc2/xxx_02a-00_agm2000125884',
'formula': 'Ac2Tl',
'elements': ['Ac', 'Tl'],
'spg': 123,
'nsites': 3,
'stress': [[0.47413045000000004, -0.03228575, -0.01380104],
[-0.03228575, 0.47396645, -0.01383694],
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'energy_total': -9.791237689999999,
'total_mag': 0.9271763,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0014,
'dos_ef': 4.299113,
'energy_corrected': -9.791238,
'e_above_hull': 0.5105052,
'e_form': 0.26396924,
'e_phase_separation': 0.5105052,
'decomposition': ' Ac5Tl3 Ac ',
'id': 'agm2000125884',
'atoms': {'lattice_mat': [[4.14514411, 0.00665806, 0.0],
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'elements': ['Ac', 'Ac', 'Tl'],
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'angles': [90.0, 90.0, 89.9645],
'cartesian': False,
'props': ['', '', '']}},
{'mat_id': 'agm2000125893',
'prototype_id': 'AB2_3717_spg183',
'location': 'runs_ml_1/binaries/AB2/Tm/TmAc2/xxx_02a-00_agm2000125893',
'formula': 'Ac2Tm',
'elements': ['Ac', 'Tm'],
'spg': 157,
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'total_mag': 0.0002666,
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'dos_ef': 10.127096,
'energy_corrected': -21.852169,
'e_above_hull': 0.5874309,
'e_form': 0.5874309,
'e_phase_separation': 0.5874309,
'decomposition': ' Ac Tm ',
'id': 'agm2000125893',
'atoms': {'lattice_mat': [[6.57605602, 0.0, 0.0],
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'elements': ['Ac', 'Ac', 'Ac', 'Ac', 'Tm', 'Tm'],
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'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000125990',
'prototype_id': 'AB2_3717_spg183',
'location': 'runs_ml_1/binaries/AB2/Y/YAc2/xxx_02a-00_agm2000125990',
'formula': 'Ac2Y',
'elements': ['Y', 'Ac'],
'spg': 157,
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'stress': [[0.29941827, 0.0, 0.0],
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'energy_total': -25.93794394,
'total_mag': 0.0009599,
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'dos_ef': 10.9149685,
'energy_corrected': -25.937944,
'e_above_hull': 0.5706572,
'e_form': 0.5706572,
'e_phase_separation': 0.5706572,
'decomposition': ' Ac Y ',
'id': 'agm2000125990',
'atoms': {'lattice_mat': [[6.62083394, 0.0, 0.0],
[-3.31041697, 5.73381039, 0.0],
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'elements': ['Y', 'Y', 'Ac', 'Ac', 'Ac', 'Ac'],
'abc': [6.62083, 6.620835, 18.11219],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000134245',
'prototype_id': 'AB2C6_3520_spg12',
'location': 'runs_ml_1/ternaries/AB2C6/Y/YI6Ac2/xxx_02a-00_agm2000134245',
'formula': 'Ac2YI6',
'elements': ['Ac', 'Y', 'I'],
'spg': 12,
'nsites': 9,
'stress': [[0.0923214, 0.0, 0.0],
[0.0, 0.11059322, -0.01420158],
[0.0, -0.01420148, -0.0151747]],
'energy_total': -35.49728369,
'total_mag': -0.0086918,
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'band_gap_dir': 0.0023,
'dos_ef': 6.198601,
'energy_corrected': -35.497284,
'e_above_hull': 0.11595768000000001,
'e_form': -1.2795087,
'e_phase_separation': 0.11595768000000001,
'decomposition': ' Y AcI3 ',
'id': 'agm2000134245',
'atoms': {'lattice_mat': [[4.3713303, 0.0, 0.0],
[-2.18566529, 11.77331147, 0.0],
[0.0, 0.0, 19.92836813]],
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'elements': ['Ac', 'Ac', 'Y', 'I', 'I', 'I', 'I', 'I', 'I'],
'abc': [4.37133, 11.974472, 19.92837],
'angles': [90.0, 90.0, 100.517],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000126041',
'prototype_id': 'AB2_5956_spg123',
'location': 'runs_ml_1/binaries/AB2/Zn/ZnAc2/xxx_02a-00_agm2000126041',
'formula': 'Ac2Zn',
'elements': ['Ac', 'Zn'],
'spg': 129,
'nsites': 6,
'stress': [[0.37138265, 0.0, 0.0],
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'energy_total': -17.46253359,
'total_mag': 2e-07,
'band_gap_ind': 0.0,
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'dos_ef': 8.38663,
'energy_corrected': -17.462534,
'e_above_hull': 0.41787982,
'e_form': 0.25318846,
'e_phase_separation': 0.41787982,
'decomposition': ' AcZn Ac ',
'id': 'agm2000126041',
'atoms': {'lattice_mat': [[4.95579089, 0.0, 0.0],
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'elements': ['Ac', 'Ac', 'Ac', 'Ac', 'Zn', 'Zn'],
'abc': [4.95579, 4.95579, 20.89814],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000126158',
'prototype_id': 'AB3_2385_spg38',
'location': 'runs_ml_1/binaries/AB3/Ag/AgAc3/xxx_02a-00_agm2000126158',
'formula': 'Ac3Ag',
'elements': ['Ac', 'Ag'],
'spg': 47,
'nsites': 4,
'stress': [[0.32215762000000003, -1e-08, 0.0],
[-1e-08, 0.32539108, 0.00698084],
[0.0, 0.00698088, -0.04553978]],
'energy_total': -13.01414819,
'total_mag': 0.5064361,
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'dos_ef': 7.225262,
'energy_corrected': -13.014148,
'e_above_hull': 0.67495906,
'e_form': 0.5406025999999999,
'e_phase_separation': 0.67495906,
'decomposition': ' AcAg Ac ',
'id': 'agm2000126158',
'atoms': {'lattice_mat': [[3.78150347, 4e-08, 0.0],
[-1.5e-07, 5.25310542, 0.0],
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'elements': ['Ac', 'Ac', 'Ac', 'Ag'],
'abc': [3.7815, 5.25311, 20.58346],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '']}},
{'mat_id': 'agm2000111859',
'prototype_id': 'A2B3_1226_spg10',
'location': 'runs_ml_1/binaries/A2B3/Ag/Ag2Ac3/xxx_02a-00_agm2000111859',
'formula': 'Ac3Ag2',
'elements': ['Ac', 'Ag'],
'spg': 123,
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'stress': [[0.5225636, 0.0, 0.0],
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'energy_total': -17.1822741,
'total_mag': -8.099999999999999e-06,
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'dos_ef': 5.1601486,
'energy_corrected': -17.182274,
'e_above_hull': 0.38407707,
'e_form': 0.16910674,
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'decomposition': ' AcAg Ac ',
'id': 'agm2000111859',
'atoms': {'lattice_mat': [[4.38162654, 0.0, 0.0],
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'elements': ['Ac', 'Ac', 'Ac', 'Ag', 'Ag'],
'abc': [4.38163, 4.38163, 22.04951],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '']}},
{'mat_id': 'agm2000126263',
'prototype_id': 'AB3_2548_spg59',
'location': 'runs_ml_1/binaries/AB3/Au/AuAc3/xxx_02a-00_agm2000126263',
'formula': 'Ac3Au',
'elements': ['Ac', 'Au'],
'spg': 59,
'nsites': 8,
'stress': [[0.20406336, 1e-08, 0.0],
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'energy_total': -31.54476361,
'total_mag': 1.0700068,
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'dos_ef': 13.656922999999999,
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'decomposition': ' Ac7Au3 Ac ',
'id': 'agm2000126263',
'atoms': {'lattice_mat': [[4.15216136, 0.0, 0.0],
[2.5e-07, 7.73227089, 0.0],
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'elements': ['Ac', 'Ac', 'Ac', 'Ac', 'Ac', 'Ac', 'Au', 'Au'],
'abc': [4.15216, 7.73227, 21.69593],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000111947',
'prototype_id': 'A2B3_1335_spg59',
'location': 'runs_ml_1/binaries/A2B3/Au/Au2Ac3/xxx_02a-00_agm2000111947',
'formula': 'Ac3Au2',
'elements': ['Ac', 'Au'],
'spg': 59,
'nsites': 10,
'stress': [[0.32865065, 9.792000000000001e-05, 0.0],
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'total_mag': 0.2876893,
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'dos_ef': 13.06413,
'energy_corrected': -39.444977,
'e_above_hull': 0.4939983,
'e_form': -0.16849054,
'e_phase_separation': 0.4939983,
'decomposition': ' Ac7Au3 AcAu ',
'id': 'agm2000111947',
'atoms': {'lattice_mat': [[4.88359599, -3.8499999999999996e-06, 0.0],
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'elements': ['Ac', 'Ac', 'Ac', 'Ac', 'Ac', 'Ac', 'Au', 'Au', 'Au', 'Au'],
'abc': [4.8836, 9.64675, 20.01466],
'angles': [90.0, 90.0, 90.0001],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000112007',
'prototype_id': 'A2B3_1341_spg11',
'location': 'runs_ml_1/binaries/A2B3/Bi/Bi2Ac3/xxx_02a-00_agm2000112007',
'formula': 'Ac3Bi2',
'elements': ['Ac', 'Bi'],
'spg': 18,
'nsites': 10,
'stress': [[0.1751984, 0.0, 0.0],
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'energy_total': -41.63686072,
'total_mag': 3.3386493,
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'dos_ef': 8.164881,
'energy_corrected': -41.63686,
'e_above_hull': 0.6578049,
'e_form': -0.14624009,
'e_phase_separation': 0.6578049,
'decomposition': ' Ac AcBi ',
'id': 'agm2000112007',
'atoms': {'lattice_mat': [[6.77714153, 0.0, 0.0],
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'elements': ['Ac', 'Ac', 'Ac', 'Ac', 'Ac', 'Ac', 'Bi', 'Bi', 'Bi', 'Bi'],
'abc': [6.77714, 9.96827, 18.15609],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000114345',
'prototype_id': 'A3B10_24_spg183',
'location': 'runs_ml_1/binaries/A3B10/Br/Br10Ac3/xxx_02a-00_agm2000114345',
'formula': 'Ac3Br10',
'elements': ['Ac', 'Br'],
'spg': 183,
'nsites': 13,
'stress': [[0.1337074, 0.0, 0.0],
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'energy_total': -50.924421530000004,
'total_mag': 2e-07,
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'dos_ef': 4.11937,
'energy_corrected': -50.924423,
'e_above_hull': 0.22817768,
'e_form': -1.6823348,
'e_phase_separation': 0.22817768,
'decomposition': ' AcBr3 Br ',
'id': 'agm2000114345',
'atoms': {'lattice_mat': [[9.47208781, 0.0, 0.0],
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'elements': ['Ac',
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'Br',
'Br',
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'abc': [9.47209, 9.472087, 18.47348],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000112011',
'prototype_id': 'A2B3_1169_spg10',
'location': 'runs_ml_1/binaries/A2B3/Br/Br2Ac3/xxx_02a-00_agm2000112011',
'formula': 'Ac3Br2',
'elements': ['Ac', 'Br'],
'spg': 123,
'nsites': 5,
'stress': [[0.05004784, 0.0, 0.0],
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'energy_total': -15.60863486,
'total_mag': 2.5497468,
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'dos_ef': 5.67227,
'energy_corrected': -15.608635,
'e_above_hull': 1.116337,
'e_form': 0.0124852955,
'e_phase_separation': 1.116337,
'decomposition': ' AcBr3 Ac ',
'id': 'agm2000112011',
'atoms': {'lattice_mat': [[5.97610344, 0.0, 0.0],
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'elements': ['Ac', 'Ac', 'Ac', 'Br', 'Br'],
'abc': [5.9761, 5.9761, 18.71012],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '']}},
{'mat_id': 'agm2000116413',
'prototype_id': 'A3B8_176_spg164',
'location': 'runs_ml_1/binaries/A3B8/Br/Br8Ac3/xxx_02a-00_agm2000116413',
'formula': 'Ac3Br8',
'elements': ['Ac', 'Br'],
'spg': 164,
'nsites': 11,
'stress': [[0.08108652, 0.0, 0.0],
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'energy_total': -46.04447386,
'total_mag': 1.0309403,
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'dos_ef': 5.6898875,
'energy_corrected': -46.044476,
'e_above_hull': 0.1582615,
'e_form': -1.8487415,
'e_phase_separation': 0.1582615,
'decomposition': ' AcBr3 Ac ',
'id': 'agm2000116413',
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'Br',
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'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000112097',
'prototype_id': 'A2B3_2964_spg12',
'location': 'runs_ml_1/binaries/A2B3/C/C2Ac3/xxx_02a-00_agm2000112097',
'formula': 'Ac3C2',
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'decomposition': ' AcC2 Ac ',
'id': 'agm2000112097',
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{'mat_id': 'agm2000126426',
'prototype_id': 'AB3_2383_spg47',
'location': 'runs_ml_1/binaries/AB3/Cd/CdAc3/xxx_02a-00_agm2000126426',
'formula': 'Ac3Cd',
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'decomposition': ' Ac AcCd ',
'id': 'agm2000126426',
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{'mat_id': 'agm2000112144',
'prototype_id': 'A2B3_1834_spg191',
'location': 'runs_ml_1/binaries/A2B3/Ce/Ce2Ac3/xxx_02a-00_agm2000112144',
'formula': 'Ac3Ce2',
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'spg': 191,
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'decomposition': ' Ac Ce ',
'id': 'agm2000112144',
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{'mat_id': 'agm2000114381',
'prototype_id': 'A3B10_24_spg183',
'location': 'runs_ml_1/binaries/A3B10/Cl/Cl10Ac3/xxx_02a-00_agm2000114381',
'formula': 'Ac3Cl10',
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'spg': 183,
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'decomposition': ' AcCl5 AcCl3 ',
'id': 'agm2000114381',
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{'mat_id': 'agm2000112158',
'prototype_id': 'A2B3_1171_spg3',
'location': 'runs_ml_1/binaries/A2B3/Cl/Cl2Ac3/xxx_02a-00_agm2000112158',
'formula': 'Ac3Cl2',
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'decomposition': ' AcCl3 Ac ',
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{'mat_id': 'agm2000116467',
'prototype_id': 'A3B8_176_spg164',
'location': 'runs_ml_1/binaries/A3B8/Cl/Cl8Ac3/xxx_02a-00_agm2000116467',
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'decomposition': ' AcCl3 Ac ',
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{'mat_id': 'agm2000112241',
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'location': 'runs_ml_1/binaries/A2B3/Co/Co2Ac3/xxx_02a-00_agm2000112241',
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'spg': 18,
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'decomposition': ' AcCo Ac ',
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{'mat_id': 'agm2000126642',
'prototype_id': 'AB3_2383_spg47',
'location': 'runs_ml_1/binaries/AB3/Cu/CuAc3/xxx_02a-00_agm2000126642',
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'decomposition': ' Ac AcCu2 ',
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{'mat_id': 'agm2000112305',
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'decomposition': ' Ac AcCu2 ',
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{'mat_id': 'agm2000126686',
'prototype_id': 'AB3_3490_spg189',
'location': 'runs_ml_1/binaries/AB3/Dy/DyAc3/xxx_02a-00_agm2000126686',
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'decomposition': ' Ac Dy ',
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{'mat_id': 'agm2000112342',
'prototype_id': 'A2B3_1834_spg191',
'location': 'runs_ml_1/binaries/A2B3/Dy/Dy2Ac3/xxx_02a-00_agm2000112342',
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'decomposition': ' Ac Dy ',
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{'mat_id': 'agm2000126697',
'prototype_id': 'AB3_3490_spg189',
'location': 'runs_ml_1/binaries/AB3/Er/ErAc3/xxx_02a-00_agm2000126697',
'formula': 'Ac3Er',
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'spg': 189,
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'dos_ef': 12.50022,
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'decomposition': ' Ac Er ',
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'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000126788',
'prototype_id': 'AB3_2385_spg38',
'location': 'runs_ml_1/binaries/AB3/F/FAc3/xxx_02a-00_agm2000126788',
'formula': 'Ac3F',
'elements': ['Ac', 'F'],
'spg': 123,
'nsites': 4,
'stress': [[0.10675868000000001, 0.0, 0.0],
[0.0, 0.10675866, 0.0],
[0.0, 0.0, -0.24594112]],
'energy_total': -17.601662609999998,
'total_mag': -0.0023795,
'band_gap_ind': 0.0,
'band_gap_dir': 0.016,
'dos_ef': 5.811525,
'energy_corrected': -17.601662,
'e_above_hull': 0.5604117,
'e_form': -0.96395075,
'e_phase_separation': 0.5604117,
'decomposition': ' AcF3 Ac ',
'id': 'agm2000126788',
'atoms': {'lattice_mat': [[3.88687813, -0.0, 0.0],
[2e-08, 3.88687791, 0.0],
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'coords': [[1e-08, 1e-08, 0.63779383],
[1e-08, 0.0, 0.36220617],
[0.5, 0.5, 0.5],
[0.99999998, 0.9999999900000001, 0.5]],
'elements': ['Ac', 'Ac', 'Ac', 'F'],
'abc': [3.88688, 3.88688, 20.70644],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '']}},
{'mat_id': 'agm2000126961',
'prototype_id': 'AB3_2385_spg38',
'location': 'runs_ml_1/binaries/AB3/H/HAc3/xxx_02a-00_agm2000126961',
'formula': 'Ac3H',
'elements': ['Ac', 'H'],
'spg': 123,
'nsites': 4,
'stress': [[0.7332226, 1e-08, 0.0],
[1e-08, 0.73322266, 0.0],
[0.0, 0.0, -0.16761807]],
'energy_total': -15.17898435,
'total_mag': 0.0010083,
'band_gap_ind': 0.0,
'band_gap_dir': 0.022,
'dos_ef': 5.256125,
'energy_corrected': -15.178985,
'e_above_hull': 0.34496385,
'e_form': 0.09651543,
'e_phase_separation': 0.34496385,
'decomposition': ' AcH2 Ac ',
'id': 'agm2000126961',
'atoms': {'lattice_mat': [[3.90361861, 0.0, 0.0],
[3.0000000000000004e-08, 3.90361875, 0.0],
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'coords': [[0.0, 1e-08, 0.63230768],
[1e-08, 1e-08, 0.36769231],
[0.49999999, 0.49999999, 0.50000001],
[0.0, 0.9999999900000001, 0.50000001]],
'elements': ['Ac', 'Ac', 'Ac', 'H'],
'abc': [3.90362, 3.90362, 20.39749],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '']}},
{'mat_id': 'agm2000112540',
'prototype_id': 'A2B3_1189_spg164',
'location': 'runs_ml_1/binaries/A2B3/H/H2Ac3/xxx_02a-00_agm2000112540',
'formula': 'Ac3H2',
'elements': ['H', 'Ac'],
'spg': 164,
'nsites': 5,
'stress': [[1.2498494, -0.00213854, 0.13466018],
[-0.0021384, 1.287269, 0.08061367],
[0.13466029999999998, 0.08061373000000001, -0.0802571]],
'energy_total': -19.20492139,
'total_mag': 0.0001595,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0,
'dos_ef': 4.566665,
'energy_corrected': -19.204922,
'e_above_hull': 0.31748974,
'e_form': -0.08002773,
'e_phase_separation': 0.31748974,
'decomposition': ' AcH2 Ac ',
'id': 'agm2000112540',
'atoms': {'lattice_mat': [[3.9516652, -7.360000000000001e-05, 0.0],
[1.974468, 3.42266071, 0.0],
[0.0, 0.0, 21.17037576]],
'coords': [[0.37855078000000003, 0.37856994, 0.57846721],
[0.71412439, 0.7141358800000001, 0.4215328],
[0.71195812, 0.71198071, 0.64573137],
[0.38071704, 0.38072519, 0.35426863000000003],
[0.04633757, 0.046352910000000004, 0.5]],
'elements': ['H', 'H', 'Ac', 'Ac', 'Ac'],
'abc': [3.95167, 3.951346, 21.17038],
'angles': [90.0, 90.0, 60.0212],
'cartesian': False,
'props': ['', '', '', '', '']}},
{'mat_id': 'agm2000126911',
'prototype_id': 'AB3_3371_spg183',
'location': 'runs_ml_1/binaries/AB3/Hg/HgAc3/xxx_02a-00_agm2000126911',
'formula': 'Ac3Hg',
'elements': ['Ac', 'Hg'],
'spg': 187,
'nsites': 4,
'stress': [[0.314234, -1.3999999999999998e-07, 0.0],
[-1.3999999999999998e-07, 0.31423375000000003, 0.0],
[0.0, 0.0, -0.13204505]],
'energy_total': -10.77354841,
'total_mag': 1.0456698,
'band_gap_ind': 0.0,
'band_gap_dir': 0.014100000000000001,
'dos_ef': 7.0307736,
'energy_corrected': -10.773548,
'e_above_hull': 0.70096284,
'e_form': 0.46338922,
'e_phase_separation': 0.70096284,
'decomposition': ' AcHg Ac ',
'id': 'agm2000126911',
'atoms': {'lattice_mat': [[5.4222886599999995, 1.2e-07, 0.0],
[-2.71114648, 4.69583784, 0.0],
[0.0, 0.0, 19.10141892]],
'coords': [[5e-08, 0.99999995, 0.60735901],
[5e-08, 0.99999995, 0.39264099],
[0.33333329, 0.6666667, 0.5],
[0.66666661, 0.3333334, 0.5]],
'elements': ['Ac', 'Ac', 'Ac', 'Hg'],
'abc': [5.42229, 5.422292, 19.10142],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '']}},
{'mat_id': 'agm2000127028',
'prototype_id': 'AB3_3490_spg189',
'location': 'runs_ml_1/binaries/AB3/Ho/HoAc3/xxx_02a-00_agm2000127028',
'formula': 'Ac3Ho',
'elements': ['Ac', 'Ho'],
'spg': 189,
'nsites': 8,
'stress': [[0.5126706999999999, -4e-08, 0.0],
[-4e-08, 0.51267076, 0.0],
[0.0, 0.0, -0.10157681]],
'energy_total': -28.36077624,
'total_mag': 2.4870243,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0131,
'dos_ef': 12.6511345,
'energy_corrected': -28.360777,
'e_above_hull': 0.6806722,
'e_form': 0.6806722,
'e_phase_separation': 0.6806722,
'decomposition': ' Ac Ho ',
'id': 'agm2000127028',
'atoms': {'lattice_mat': [[6.64728909, 2e-08, 0.0],
[-3.323645, 5.75672134, 0.0],
[0.0, 0.0, 20.65811618]],
'coords': [[0.32914174, 0.0, 0.36305344],
[0.67085826, 0.67085826, 0.36305344],
[0.0, 0.32914174, 0.36305344],
[0.32914174, 1e-08, 0.63694657],
[0.67085826, 0.67085826, 0.63694657],
[0.0, 0.32914174, 0.63694657],
[0.66666666, 0.33333333, 0.49999999],
[0.33333333, 0.66666666, 0.49999999]],
'elements': ['Ac', 'Ac', 'Ac', 'Ac', 'Ac', 'Ac', 'Ho', 'Ho'],
'abc': [6.64729, 6.647286, 20.65812],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000112664',
'prototype_id': 'A2B3_1834_spg191',
'location': 'runs_ml_1/binaries/A2B3/Ho/Ho2Ac3/xxx_02a-00_agm2000112664',
'formula': 'Ac3Ho2',
'elements': ['Ac', 'Ho'],
'spg': 191,
'nsites': 10,
'stress': [[0.21166749999999998, 0.0, 0.0],
[0.0, 0.21166749999999998, 0.0],
[0.0, 0.0, -0.01252587]],
'energy_total': -26.40833665,
'total_mag': 4.5452704,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0,
'dos_ef': 11.138559,
'energy_corrected': -26.408337,
'e_above_hull': 1.6553353,
'e_form': 1.6553353,
'e_phase_separation': 1.6553353,
'decomposition': ' Ac Ho ',
'id': 'agm2000112664',
'atoms': {'lattice_mat': [[12.25716441, 0.0, 0.0],
[-6.12858221, 10.61501576, 0.0],
[0.0, 0.0, 15.0]],
'coords': [[0.17374594000000002, 0.82625404, 0.5],
[0.17374594000000002, 0.34749189999999996, 0.5],
[0.65250808, 0.82625404, 0.5],
[0.8262540700000001, 0.17374597, 0.5],
[0.34749192, 0.17374595, 0.5],
[0.82625405, 0.65250809, 0.5],
[0.5, 0.0, 0.5],
[0.0, 0.5, 0.5],
[0.5, 0.5, 0.5],
[0.0, 0.0, 0.5]],
'elements': ['Ac', 'Ac', 'Ac', 'Ac', 'Ac', 'Ac', 'Ho', 'Ho', 'Ho', 'Ho'],
'abc': [12.25716, 12.257167, 15.0],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000127061',
'prototype_id': 'AB3_2179_spg157',
'location': 'runs_ml_1/binaries/AB3/I/IAc3/xxx_02a-00_agm2000127061',
'formula': 'Ac3I',
'elements': ['Ac', 'I'],
'spg': 191,
'nsites': 4,
'stress': [[0.5647335, 0.03096736, 0.0],
[0.03096736, 0.5643661999999999, 0.0],
[0.0, 0.0, -1.9594646999999998]],
'energy_total': -11.38366045,
'total_mag': 0.0881621,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0131,
'dos_ef': 5.55599,
'energy_corrected': -11.38366,
'e_above_hull': 1.1462439,
'e_form': 0.6229439999999999,
'e_phase_separation': 1.1462439,
'decomposition': ' AcI3 Ac ',
'id': 'agm2000127061',
'atoms': {'lattice_mat': [[7.12943881, 1.88526857, 0.0],
[1.9275152, 7.11813328, 0.0],
[0.0, 0.0, 15.0]],
'coords': [[0.02205486, 0.52205486, 0.5],
[0.52205486, 0.02205486, 0.5],
[0.02205486, 0.02205486, 0.5],
[0.52205486, 0.52205486, 0.5]],
'elements': ['Ac', 'Ac', 'Ac', 'I'],
'abc': [7.374494, 7.37449, 15.0],
'angles': [90.0, 90.0, 60.0363],
'cartesian': False,
'props': ['', '', '', '']}},
{'mat_id': 'agm2000114465',
'prototype_id': 'A3B10_24_spg183',
'location': 'runs_ml_1/binaries/A3B10/I/I10Ac3/xxx_02a-00_agm2000114465',
'formula': 'Ac3I10',
'elements': ['I', 'Ac'],
'spg': 183,
'nsites': 13,
'stress': [[0.18956245, 0.0, 0.0],
[0.0, 0.18956245, 0.0],
[0.0, 0.0, 0.01364727]],
'energy_total': -43.89695303,
'total_mag': 2.8e-06,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0,
'dos_ef': 3.352681,
'energy_corrected': -43.896954,
'e_above_hull': 0.21295555,
'e_form': -1.2361826,
'e_phase_separation': 0.21295555,
'decomposition': ' AcI3 I ',
'id': 'agm2000114465',
'atoms': {'lattice_mat': [[10.18929703, 0.0, 0.0],
[-5.09464851, 8.82419007, 0.0],
[0.0, 0.0, 18.75698975]],
'coords': [[0.8016867, 0.60337408, 0.58118968],
[0.39663053, 0.19831213, 0.5811890200000001],
[0.80168145, 0.19831157, 0.58118905],
[0.60336957, 0.80168828, 0.58118901],
[0.19831293, 0.39662581, 0.58118967],
[0.19831868, 0.80168834, 0.58118906],
[0.5, 0.0, 0.38089156],
[0.0, 0.5, 0.38089248000000003],
[0.5, 0.5, 0.38089243],
[0.0, 0.0, 0.39154156],
[0.33333333, 0.66666667, 0.4631509],
[0.66666667, 0.33333333, 0.46315089000000004],
[0.0, 0.0, 0.55234469]],
'elements': ['I',
'I',
'I',
'I',
'I',
'I',
'I',
'I',
'I',
'I',
'Ac',
'Ac',
'Ac'],
'abc': [10.1893, 10.189298, 18.75699],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000112675',
'prototype_id': 'A2B3_1169_spg10',
'location': 'runs_ml_1/binaries/A2B3/I/I2Ac3/xxx_02a-00_agm2000112675',
'formula': 'Ac3I2',
'elements': ['I', 'Ac'],
'spg': 123,
'nsites': 5,
'stress': [[0.16714749, 0.0, 0.0],
[0.0, 0.16714749, 0.0],
[0.0, 0.0, -0.0469982]],
'energy_total': -14.12277367,
'total_mag': 2.0152404,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0,
'dos_ef': 7.0349984,
'energy_corrected': -14.122774,
'e_above_hull': 1.0978378,
'e_form': 0.26055795,
'e_phase_separation': 1.0978378,
'decomposition': ' AcI3 Ac ',
'id': 'agm2000112675',
'atoms': {'lattice_mat': [[6.33200549, 0.0, 0.0],
[0.0, 6.33200549, 0.0],
[0.0, 0.0, 18.59555538]],
'coords': [[0.0, 0.5, 0.5],
[0.5, 0.0, 0.5],
[0.5, 0.5, 0.40332218000000003],
[0.0, 0.0, 0.5],
[0.5, 0.5, 0.59667781]],
'elements': ['I', 'I', 'Ac', 'Ac', 'Ac'],
'abc': [6.33201, 6.33201, 18.59556],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '']}},
{'mat_id': 'agm2000116254',
'prototype_id': 'A3B7_121_spg183',
'location': 'runs_ml_1/binaries/A3B7/I/I7Ac3/xxx_02a-00_agm2000116254',
'formula': 'Ac3I7',
'elements': ['I', 'Ac'],
'spg': 183,
'nsites': 10,
'stress': [[0.09750064, 0.0, 0.0],
[0.0, 0.09750064, 0.0],
[0.0, 0.0, -0.03127466]],
'energy_total': -31.78751887,
'total_mag': 2.0190847,
'band_gap_ind': 0.3723,
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'dos_ef': 0.63618064,
'energy_corrected': -31.78752,
'e_above_hull': 0.6041076,
'e_form': -0.8611321,
'e_phase_separation': 0.6041076,
'decomposition': ' AcI3 Ac ',
'id': 'agm2000116254',
'atoms': {'lattice_mat': [[11.7985962, 0.0, 0.0],
[-5.8992981, 10.21788404, 0.0],
[0.0, 0.0, 18.32481505]],
'coords': [[0.3588162, 0.1794081, 0.52135539],
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[0.8205918999999999, 0.6411838, 0.52135539],
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[0.17940812, 0.8205918999999999, 0.52135539],
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[0.0, 0.0, 0.50280088]],
'elements': ['I', 'I', 'I', 'I', 'I', 'I', 'I', 'Ac', 'Ac', 'Ac'],
'abc': [11.7986, 11.798594, 18.32482],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000116593',
'prototype_id': 'A3B8_176_spg164',
'location': 'runs_ml_1/binaries/A3B8/I/I8Ac3/xxx_02a-00_agm2000116593',
'formula': 'Ac3I8',
'elements': ['I', 'Ac'],
'spg': 164,
'nsites': 11,
'stress': [[0.20675132000000002, 0.0, 0.0],
[0.0, 0.20675132000000002, 0.0],
[0.0, 0.0, -0.02913442]],
'energy_total': -40.47508271,
'total_mag': 0.7572766999999999,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0067,
'dos_ef': 6.1204977,
'energy_corrected': -40.475082,
'e_above_hull': 0.09062172,
'e_form': -1.4317052,
'e_phase_separation': 0.09062172,
'decomposition': ' AcI3 Ac ',
'id': 'agm2000116593',
'atoms': {'lattice_mat': [[9.46661645, 0.0, 0.0],
[-4.7333082300000004, 8.19833033, 0.0],
[0.0, 0.0, 18.97546784]],
'coords': [[0.0, 0.0, 0.60468828],
[0.33333333, 0.66666667, 0.39518262],
[0.83690749, 0.16309249, 0.40226038000000003],
[0.8369074999999999, 0.67381501, 0.40226038000000003],
[0.00715878, 0.50357939, 0.5977682],
[0.49642061, 0.50357939, 0.5977682],
[0.49642061, 0.99284122, 0.5977682],
[0.32618499, 0.16309249, 0.40226038000000003],
[0.66657847, 0.83328924, 0.50001445],
[0.16671077, 0.83328925, 0.50001445],
[0.16671077, 0.33342153, 0.50001445]],
'elements': ['I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'Ac', 'Ac', 'Ac'],
'abc': [9.46662, 9.466617, 18.97547],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000112726',
'prototype_id': 'A2B3_2187_spg59',
'location': 'runs_ml_1/binaries/A2B3/Ir/Ir2Ac3/xxx_02a-00_agm2000112726',
'formula': 'Ac3Ir2',
'elements': ['Ac', 'Ir'],
'spg': 59,
'nsites': 10,
'stress': [[0.45666552, 0.0, 0.0],
[0.0, 0.3438758, 0.0],
[0.0, 0.0, -0.11266483000000001]],
'energy_total': -60.96533762,
'total_mag': 2.6400000000000005e-05,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0,
'dos_ef': 8.921616,
'energy_corrected': -60.965336,
'e_above_hull': 0.5171098,
'e_form': -0.08707283,
'e_phase_separation': 0.5171098,
'decomposition': ' Ac2Ir Ac7Ir5 ',
'id': 'agm2000112726',
'atoms': {'lattice_mat': [[4.20816404, 0.0, 0.0],
[0.0, 10.49225898, 0.0],
[0.0, 0.0, 20.32206297]],
'coords': [[0.50170917, 0.78002551, 0.63094298],
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[0.5, 0.0, 0.48097999],
[0.50173407, 0.70196873, 0.46370594],
[0.49826592000000003, 0.29803126, 0.46370595000000003],
[0.99826594, 0.20196873, 0.53629406],
[0.00173407, 0.7980312700000001, 0.53629406]],
'elements': ['Ac', 'Ac', 'Ac', 'Ac', 'Ac', 'Ac', 'Ir', 'Ir', 'Ir', 'Ir'],
'abc': [4.20816, 10.49226, 20.32206],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000127154',
'prototype_id': 'AB3_3490_spg189',
'location': 'runs_ml_1/binaries/AB3/La/LaAc3/xxx_02a-00_agm2000127154',
'formula': 'Ac3La',
'elements': ['Ac', 'La'],
'spg': 189,
'nsites': 8,
'stress': [[0.2583225, 0.0, 0.0],
[0.0, 0.25832254, 0.0],
[0.0, 0.0, -0.10900844]],
'energy_total': -29.09671444,
'total_mag': 1.8106844,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0001,
'dos_ef': 17.869452,
'energy_corrected': -29.096714,
'e_above_hull': 0.6760978,
'e_form': 0.6760978,
'e_phase_separation': 0.6760978,
'decomposition': ' Ac La ',
'id': 'agm2000127154',
'atoms': {'lattice_mat': [[6.68432016, -0.0, 0.0],
[-3.34216, 5.78879114, 0.0],
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'coords': [[0.33073, 0.0, 0.35770075],
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[0.0, 0.33073, 0.35770075],
[0.33073, 1e-08, 0.64229925],
[0.66927, 0.66927, 0.64229926],
[0.9999999900000001, 0.33073, 0.64229926],
[0.66666667, 0.33333333, 0.5],
[0.33333334000000003, 0.66666667, 0.49999999]],
'elements': ['Ac', 'Ac', 'Ac', 'Ac', 'Ac', 'Ac', 'La', 'La'],
'abc': [6.68432, 6.684319, 20.96725],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000127261',
'prototype_id': 'AB3_2177_spg6',
'location': 'runs_ml_1/binaries/AB3/Mg/MgAc3/xxx_02a-00_agm2000127261',
'formula': 'Ac3Mg',
'elements': ['Ac', 'Mg'],
'spg': 38,
'nsites': 4,
'stress': [[0.05090365, 0.01109307, 0.0],
[0.01109304, 0.10347183, 0.0],
[0.0, 0.0, 0.02287178]],
'energy_total': -11.15751283,
'total_mag': -1.3400000000000002e-05,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0,
'dos_ef': 6.9639926,
'energy_corrected': -11.157513,
'e_above_hull': 0.73603755,
'e_form': 0.69059926,
'e_phase_separation': 0.73603755,
'decomposition': ' AcMg2 Ac ',
'id': 'agm2000127261',
'atoms': {'lattice_mat': [[4.09672071, 0.00020641, 0.0],
[2.04420424, 5.71463903, 0.0],
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'coords': [[0.61445178, 0.9605717500000001, 0.62628803],
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[0.0300401, 0.12883945, 0.5]],
'elements': ['Ac', 'Ac', 'Ac', 'Mg'],
'abc': [4.09672, 6.069256, 20.06893],
'angles': [90.0, 90.0, 70.3143],
'cartesian': False,
'props': ['', '', '', '']}},
{'mat_id': 'agm2000113043',
'prototype_id': 'A2B3_1189_spg164',
'location': 'runs_ml_1/binaries/A2B3/N/N2Ac3/xxx_02a-00_agm2000113043',
'formula': 'Ac3N2',
'elements': ['Ac', 'N'],
'spg': 164,
'nsites': 5,
'stress': [[0.06506285, -0.08105143000000001, 0.00509509],
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[0.00509506, 0.00294326, -0.03146178]],
'energy_total': -32.5256991,
'total_mag': 0.0002081,
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'band_gap_dir': 0.0,
'dos_ef': 2.5417762,
'energy_corrected': -32.5257,
'e_above_hull': 0.16598742,
'e_form': -0.8590890999999999,
'e_phase_separation': 0.16598742,
'decomposition': ' AcN Ac ',
'id': 'agm2000113043',
'atoms': {'lattice_mat': [[3.87273082, 0.0016871, 0.0],
[1.93622745, 3.35396335, 0.0],
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'coords': [[0.70581621, 0.70581622, 0.64383996],
[0.37247897, 0.37247899, 0.35616005],
[0.03914758, 0.03914758, 0.5],
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[0.70580388, 0.70580387, 0.41449884000000004]],
'elements': ['Ac', 'Ac', 'Ac', 'N', 'N'],
'abc': [3.87273, 3.87273, 21.05795],
'angles': [90.0, 90.0, 59.9773],
'cartesian': False,
'props': ['', '', '', '', '']}},
{'mat_id': 'agm2000127428',
'prototype_id': 'AB3_3490_spg189',
'location': 'runs_ml_1/binaries/AB3/Nd/NdAc3/xxx_02a-00_agm2000127428',
'formula': 'Ac3Nd',
'elements': ['Ac', 'Nd'],
'spg': 189,
'nsites': 8,
'stress': [[0.35743743, 3.0000000000000004e-08, 0.0],
[3.0000000000000004e-08, 0.35743737000000003, 0.0],
[0.0, 0.0, -0.02278828]],
'energy_total': -28.79710859,
'total_mag': 2.237276,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0,
'dos_ef': 15.58179,
'energy_corrected': -28.797108,
'e_above_hull': 0.673647,
'e_form': 0.673647,
'e_phase_separation': 0.673647,
'decomposition': ' Ac Nd ',
'id': 'agm2000127428',
'atoms': {'lattice_mat': [[6.69097205, -3.0000000000000004e-08, 0.0],
[-3.34548547, 5.79455131, 0.0],
[0.0, 0.0, 20.82097634]],
'coords': [[0.32905179, 1e-08, 0.36021366],
[0.67094821, 0.6709482, 0.36021366],
[0.9999999900000001, 0.32905179, 0.36021366],
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[0.6709482, 0.67094821, 0.6397863500000001],
[1e-08, 0.32905179, 0.6397863500000001],
[0.6666666800000001, 0.33333334000000003, 0.49999999],
[0.33333334000000003, 0.66666667, 0.49999999]],
'elements': ['Ac', 'Ac', 'Ac', 'Ac', 'Ac', 'Ac', 'Nd', 'Nd'],
'abc': [6.69097, 6.690973, 20.82098],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000127453',
'prototype_id': 'AB3_2383_spg47',
'location': 'runs_ml_1/binaries/AB3/Ni/NiAc3/xxx_02a-00_agm2000127453',
'formula': 'Ac3Ni',
'elements': ['Ac', 'Ni'],
'spg': 47,
'nsites': 4,
'stress': [[-0.36084902, 0.0, 0.0],
[0.0, -0.5460619, 0.0],
[0.0, 0.0, -0.92724293]],
'energy_total': -16.39932252,
'total_mag': 1.6800000000000002e-05,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0,
'dos_ef': 7.201051,
'energy_corrected': -16.399323,
'e_above_hull': 0.56549495,
'e_form': 0.42682868,
'e_phase_separation': 0.56549495,
'decomposition': ' Ac7Ni3 Ac ',
'id': 'agm2000127453',
'atoms': {'lattice_mat': [[3.7453289400000003, -0.0, 0.0],
[0.0, 4.25427756, 0.0],
[0.0, 0.0, 20.9486063]],
'coords': [[0.5, 0.5, 0.64198095],
[0.5, 0.5, 0.35801904],
[0.5, 0.0, 0.5],
[0.0, 0.5, 0.50000001]],
'elements': ['Ac', 'Ac', 'Ac', 'Ni'],
'abc': [3.74533, 4.25428, 20.94861],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '']}},
{'mat_id': 'agm2000112997',
'prototype_id': 'A2B3_2935_spg18',
'location': 'runs_ml_1/binaries/A2B3/Ni/Ni2Ac3/xxx_02a-00_agm2000112997',
'formula': 'Ac3Ni2',
'elements': ['Ni', 'Ac'],
'spg': 18,
'nsites': 10,
'stress': [[-0.80105233, 0.0, 0.0],
[0.0, -0.7930571, 0.0],
[0.0, 0.0, -1.5099846000000001]],
'energy_total': -46.34403,
'total_mag': 0.00030869999999999997,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0,
'dos_ef': 13.18398,
'energy_corrected': -46.34403,
'e_above_hull': 0.3539563,
'e_form': 0.14319,
'e_phase_separation': 0.3539563,
'decomposition': ' Ac7Ni3 AcNi ',
'id': 'agm2000112997',
'atoms': {'lattice_mat': [[4.10859925, 0.0, 0.0],
[0.0, 10.21378358, 0.0],
[0.0, 0.0, 19.88262293]],
'coords': [[0.64544177, 0.69889481, 0.48001748],
[0.35455825, 0.30110521, 0.48001749],
[0.85455825, 0.19889479999999998, 0.5199825100000001],
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[0.6950150900000001, 0.82867018, 0.62278619],
[0.30498493, 0.17132984, 0.62278619],
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[0.19501508, 0.67132982, 0.37721382000000003],
[0.0, 0.5, 0.54424127],
[0.5, 0.0, 0.45575872]],
'elements': ['Ni', 'Ni', 'Ni', 'Ni', 'Ac', 'Ac', 'Ac', 'Ac', 'Ac', 'Ac'],
'abc': [4.1086, 10.21378, 19.88262],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000113086',
'prototype_id': 'A2B3_1221_spg6',
'location': 'runs_ml_1/binaries/A2B3/O/O2Ac3/xxx_02a-00_agm2000113086',
'formula': 'Ac3O2',
'elements': ['Ac', 'O'],
'spg': 25,
'nsites': 5,
'stress': [[0.10199324, 0.0, 0.0],
[0.0, 0.03126478, 0.0],
[0.0, 0.0, -0.23063022]],
'energy_total': -30.12954286,
'total_mag': -1.8999999999999998e-06,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0,
'dos_ef': 3.9631996,
'energy_corrected': -31.534122,
'e_above_hull': 0.6384605,
'e_form': -1.8584805,
'e_phase_separation': 0.6384605,
'decomposition': ' Ac2O3 Ac ',
'id': 'agm2000113086',
'atoms': {'lattice_mat': [[3.92700517, 0.0, 0.0],
[0.0, 4.98878479, 0.0],
[0.0, 0.0, 19.05086131]],
'coords': [[0.0, 0.5, 0.48017854],
[0.5, 0.0, 0.37637179],
[0.5, 0.0, 0.58900582],
[0.5, 0.5, 0.57076747],
[0.0, 0.0, 0.48367638]],
'elements': ['Ac', 'Ac', 'Ac', 'O', 'O'],
'abc': [3.92701, 4.98878, 19.05086],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '']}},
{'mat_id': 'agm2000113176',
'prototype_id': 'A2B3_1441_spg17',
'location': 'runs_ml_1/binaries/A2B3/Pd/Pd2Ac3/xxx_02a-00_agm2000113176',
'formula': 'Ac3Pd2',
'elements': ['Ac', 'Pd'],
'spg': 59,
'nsites': 10,
'stress': [[0.4097188, -0.00010788, 0.0],
[-0.00010772, 0.48533013, 0.0],
[0.0, 0.0, -0.1152136]],
'energy_total': -47.91329595,
'total_mag': 7.99e-05,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0004,
'dos_ef': 7.617971,
'energy_corrected': -47.913296,
'e_above_hull': 0.41233817,
'e_form': -0.24913459000000002,
'e_phase_separation': 0.41233817,
'decomposition': ' Ac7Pd3 AcPd ',
'id': 'agm2000113176',
'atoms': {'lattice_mat': [[4.40604792, 0.0, 0.0],
[0.0, 9.73076495, 0.0],
[0.0, 0.0, 19.97132135]],
'coords': [[0.5000827999999999, 0.79980331, 0.62446151],
[0.49991721, 0.20019669999999998, 0.62446151],
[0.99991721, 0.2998033, 0.3755385],
[8.280000000000001e-05, 0.7001967, 0.3755385],
[0.0, 0.5, 0.552272],
[0.5, 0.0, 0.44772799],
[0.50007278, 0.65805742, 0.4743075],
[0.49992721, 0.34194257, 0.47430751],
[0.9999272100000001, 0.15805742, 0.5256925],
[7.278e-05, 0.84194256, 0.52569249]],
'elements': ['Ac', 'Ac', 'Ac', 'Ac', 'Ac', 'Ac', 'Pd', 'Pd', 'Pd', 'Pd'],
'abc': [4.40605, 9.73076, 19.97132],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000127626',
'prototype_id': 'AB3_3490_spg189',
'location': 'runs_ml_1/binaries/AB3/Pm/PmAc3/xxx_02a-00_agm2000127626',
'formula': 'Ac3Pm',
'elements': ['Ac', 'Pm'],
'spg': 189,
'nsites': 8,
'stress': [[0.35462573000000003, -1e-08, 0.0],
[-1e-08, 0.35462573000000003, 0.0],
[0.0, 0.0, -0.01072356]],
'energy_total': -28.75106443,
'total_mag': 2.3424697,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0,
'dos_ef': 14.98229,
'energy_corrected': -28.751064,
'e_above_hull': 0.67509896,
'e_form': 0.67509896,
'e_phase_separation': 0.67509896,
'decomposition': ' Ac Pm ',
'id': 'agm2000127626',
'atoms': {'lattice_mat': [[6.6858268800000005, -0.0, 0.0],
[-3.34291353, 5.7900959400000005, 0.0],
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'coords': [[0.32883742, 0.9999999900000001, 0.36089524],
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'elements': ['Ac', 'Ac', 'Ac', 'Ac', 'Ac', 'Ac', 'Pm', 'Pm'],
'abc': [6.68583, 6.685829, 20.78165],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000127665',
'prototype_id': 'AB3_3490_spg189',
'location': 'runs_ml_1/binaries/AB3/Pr/PrAc3/xxx_02a-00_agm2000127665',
'formula': 'Ac3Pr',
'elements': ['Ac', 'Pr'],
'spg': 189,
'nsites': 8,
'stress': [[0.3331908, -1e-08, 0.0],
[-1e-08, 0.3331908, 0.0],
[0.0, 0.0, -0.04959638]],
'energy_total': -28.83244659,
'total_mag': 2.1111307,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0,
'dos_ef': 16.085129,
'energy_corrected': -28.832447,
'e_above_hull': 0.6721456,
'e_form': 0.6721456,
'e_phase_separation': 0.6721456,
'decomposition': ' Ac Pr ',
'id': 'agm2000127665',
'atoms': {'lattice_mat': [[6.6963486, 1e-08, 0.0],
[-3.34817441, 5.79920797, 0.0],
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'coords': [[0.32921289, 0.0, 0.35944877000000003],
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[0.33333334000000003, 0.66666667, 0.49999999]],
'elements': ['Ac', 'Ac', 'Ac', 'Ac', 'Ac', 'Ac', 'Pr', 'Pr'],
'abc': [6.69635, 6.696348, 20.86528],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000115410',
'prototype_id': 'A3B4_1331_spg164',
'location': 'runs_ml_1/binaries/A3B4/Pr/Pr4Ac3/xxx_02a-00_agm2000115410',
'formula': 'Ac3Pr4',
'elements': ['Pr', 'Ac'],
'spg': 164,
'nsites': 7,
'stress': [[0.36167622, 0.0, 0.0],
[0.0, 0.36167622, 0.0],
[0.0, 0.0, -0.11764432]],
'energy_total': -28.03375413,
'total_mag': 1.84e-05,
'band_gap_ind': 0.0,
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'dos_ef': 10.382487,
'energy_corrected': -28.033754,
'e_above_hull': 0.4870772,
'e_form': 0.4870772,
'e_phase_separation': 0.4870772,
'decomposition': ' Ac Pr ',
'id': 'agm2000115410',
'atoms': {'lattice_mat': [[5.9814576200000005, 0.0, 0.0],
[-2.9907288100000002, 5.18009425, 0.0],
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'coords': [[0.33333333, 0.66666667, 0.41849121],
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[0.0, 0.0, 0.5],
[0.66666667, 0.33333333, 0.40925858],
[0.33333333, 0.66666667, 0.59074142]],
'elements': ['Pr', 'Pr', 'Pr', 'Pr', 'Ac', 'Ac', 'Ac'],
'abc': [5.98146, 5.981455, 22.13078],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '']}},
{'mat_id': 'agm2000113263',
'prototype_id': 'A2B3_2187_spg59',
'location': 'runs_ml_1/binaries/A2B3/Pt/Pt2Ac3/xxx_02a-00_agm2000113263',
'formula': 'Ac3Pt2',
'elements': ['Ac', 'Pt'],
'spg': 59,
'nsites': 10,
'stress': [[0.51023847, -2e-08, 0.0],
[-2e-08, 0.4868162, 0.0],
[0.0, 0.0, -0.2392637]],
'energy_total': -53.88318229,
'total_mag': 0.0002117,
'band_gap_ind': 0.0,
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'dos_ef': 5.4542537,
'energy_corrected': -53.883183,
'e_above_hull': 0.47447187,
'e_form': -0.5069365,
'e_phase_separation': 0.47447187,
'decomposition': ' Ac6Pt5 Ac7Pt3 ',
'id': 'agm2000113263',
'atoms': {'lattice_mat': [[4.54669432, -9e-08, 0.0],
[-1.8999999999999998e-07, 9.74734904, 0.0],
[0.0, 0.0, 19.79004902]],
'coords': [[0.50023598, 0.79467421, 0.62102137],
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[0.00023594, 0.7053283100000001, 0.37897806],
[0.0, 0.5, 0.54692484],
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[0.50020098, 0.65929453, 0.47324147],
[0.49979901, 0.34070549, 0.47324147],
[0.9997988999999999, 0.15929559000000001, 0.5267591500000001],
[0.00020112, 0.84070442, 0.5267591500000001]],
'elements': ['Ac', 'Ac', 'Ac', 'Ac', 'Ac', 'Ac', 'Pt', 'Pt', 'Pt', 'Pt'],
'abc': [4.54669, 9.74735, 19.79005],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000113302',
'prototype_id': 'A2B3_1337_spg11',
'location': 'runs_ml_1/binaries/A2B3/Rh/Rh2Ac3/xxx_02a-00_agm2000113302',
'formula': 'Ac3Rh2',
'elements': ['Ac', 'Rh'],
'spg': 59,
'nsites': 10,
'stress': [[1.1406448, -9.44e-06, 0.0],
[-9.55e-06, 1.0601767, 0.0],
[0.0, 0.0, -0.10003787]],
'energy_total': -56.85855054,
'total_mag': 0.0057729999999999995,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0004,
'dos_ef': 8.080764,
'energy_corrected': -56.85855,
'e_above_hull': 0.34182212,
'e_form': -0.28021535000000003,
'e_phase_separation': 0.34182212,
'decomposition': ' Ac8Rh5 Ac4Rh3 ',
'id': 'agm2000113302',
'atoms': {'lattice_mat': [[4.33907834, 0.0, 0.0],
[0.0, 10.29427359, 0.0],
[0.0, 0.0, 19.26873347]],
'coords': [[0.50023788, 0.80642812, 0.61076839],
[0.4997621, 0.19357188, 0.61076839],
[0.9997621, 0.3064281, 0.38923159999999996],
[0.00023789000000000001, 0.6935719, 0.38923159999999996],
[0.0, 0.5, 0.55983207],
[0.5, 0.0, 0.44016793],
[0.50009731, 0.64427305, 0.48074923],
[0.49990268, 0.35572696, 0.48074923],
[0.99990266, 0.14427304, 0.51925077],
[9.734000000000001e-05, 0.85572696, 0.51925077]],
'elements': ['Ac', 'Ac', 'Ac', 'Ac', 'Ac', 'Ac', 'Rh', 'Rh', 'Rh', 'Rh'],
'abc': [4.33908, 10.29427, 19.26873],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000113543',
'prototype_id': 'A2B3_2944_spg99',
'location': 'runs_ml_1/binaries/A2B3/S/S2Ac3/xxx_02a-00_agm2000113543',
'formula': 'Ac3S2',
'elements': ['Ac', 'S'],
'spg': 99,
'nsites': 5,
'stress': [[-0.00041087000000000003, 0.0, 0.0],
[0.0, 0.01200139, 0.0],
[0.0, 0.0, -0.07225381]],
'energy_total': -24.48041897,
'total_mag': 0.9972135999999999,
'band_gap_ind': 0.0,
'band_gap_dir': 0.015,
'dos_ef': 5.3189779999999995,
'energy_corrected': -25.807339,
'e_above_hull': 0.8276960999999999,
'e_form': -1.0454265,
'e_phase_separation': 0.8276960999999999,
'decomposition': ' Ac AcS ',
'id': 'agm2000113543',
'atoms': {'lattice_mat': [[5.40034768, 0.0, 0.0],
[0.0, 5.39475954, 0.0],
[0.0, 0.0, 18.65516711]],
'coords': [[0.0, 0.5, 0.46074982000000003],
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{'mat_id': 'agm2000113361',
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{'mat_id': 'agm2000113401',
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{'mat_id': 'agm2000127892',
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{'mat_id': 'agm2000113493',
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{'mat_id': 'agm2000128038',
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'decomposition': ' Ac Tb ',
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{'mat_id': 'agm2000113651',
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'decomposition': ' Ac Tb ',
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{'mat_id': 'agm2000113678',
'prototype_id': 'A2B3_2944_spg99',
'location': 'runs_ml_1/binaries/A2B3/Te/Te2Ac3/xxx_02a-00_agm2000113678',
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{'mat_id': 'agm2000126145',
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'decomposition': ' Ac Th ',
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{'mat_id': 'agm2000111858',
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'decomposition': ' Ac Th ',
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{'mat_id': 'agm2000114706',
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'location': 'runs_ml_1/binaries/A3B4/Ac/Ac3Th4/xxx_02a-00_agm2000114706',
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'decomposition': ' Ac Th ',
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{'mat_id': 'agm2000128131',
'prototype_id': 'AB3_2844_spg175',
'location': 'runs_ml_1/binaries/AB3/Tl/TlAc3/xxx_02a-00_agm2000128131',
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'decomposition': ' Ac5Tl3 Ac ',
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{'mat_id': 'agm2000113759',
'prototype_id': 'A2B3_1341_spg11',
'location': 'runs_ml_1/binaries/A2B3/Tl/Tl2Ac3/xxx_02a-00_agm2000113759',
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'decomposition': ' AcTl Ac5Tl3 ',
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{'mat_id': 'agm2000128140',
'prototype_id': 'AB3_2844_spg175',
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{'mat_id': 'agm2000128189',
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{'mat_id': 'agm2000113792',
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'decomposition': ' Ac Y ',
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{'mat_id': 'agm2000116721',
'prototype_id': 'A4B11_21_spg157',
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'decomposition': ' AcBr3 Ac ',
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{'mat_id': 'agm2000116964',
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'decomposition': ' AcBr3 Ac ',
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{'mat_id': 'agm2000117720',
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'location': 'runs_ml_1/binaries/A4B9/Br/Br9Ac4/xxx_02a-00_agm2000117720',
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'decomposition': ' AcBr3 Ac ',
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{'mat_id': 'agm2000116750',
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{'mat_id': 'agm2000117059',
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{'mat_id': 'agm2000117773',
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'decomposition': ' AcCl3 Ac ',
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{'mat_id': 'agm2000114925',
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'decomposition': ' Ac Er ',
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{'mat_id': 'agm2000128645',
'prototype_id': 'AB4_372_spg123',
'location': 'runs_ml_1/binaries/AB4/H/HAc4/xxx_02a-00_agm2000128645',
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'decomposition': ' AcH2 Ac ',
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{'mat_id': 'agm2000115096',
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{'mat_id': 'agm2000117252',
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{'mat_id': 'agm2000117895',
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{'mat_id': 'agm2000115380',
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{'mat_id': 'agm2000115401',
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{'mat_id': 'agm2000117445',
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{'mat_id': 'agm2000115489',
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'decomposition': ' Ac Sm ',
'id': 'agm2000115489',
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{'mat_id': 'agm2000115547',
'prototype_id': 'A3B4_1328_spg164',
'location': 'runs_ml_1/binaries/A3B4/Tb/Tb3Ac4/xxx_02a-00_agm2000115547',
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'total_mag': 1e-07,
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'decomposition': ' Ac Tb ',
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{'mat_id': 'agm2000114707',
'prototype_id': 'A3B4_1328_spg164',
'location': 'runs_ml_1/binaries/A3B4/Ac/Ac4Th3/xxx_02a-00_agm2000114707',
'formula': 'Ac4Th3',
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'total_mag': 7e-07,
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'decomposition': ' Ac Th ',
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{'mat_id': 'agm2000115585',
'prototype_id': 'A3B4_1328_spg164',
'location': 'runs_ml_1/binaries/A3B4/Tm/Tm3Ac4/xxx_02a-00_agm2000115585',
'formula': 'Ac4Tm3',
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'spg': 164,
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'total_mag': -2.1e-06,
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'decomposition': ' Ac Tm ',
'id': 'agm2000115585',
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'props': ['', '', '', '', '', '', '']}},
{'mat_id': 'agm2000115589',
'prototype_id': 'A3B4_1328_spg164',
'location': 'runs_ml_1/binaries/A3B4/Y/Y3Ac4/xxx_02a-00_agm2000115589',
'formula': 'Ac4Y3',
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'spg': 164,
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'total_mag': 1.1e-06,
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'decomposition': ' Ac Y ',
'id': 'agm2000115589',
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[-2.89485882, 5.01404256, 0.0],
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'angles': [90.0, 90.0, 120.0],
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'props': ['', '', '', '', '', '', '']}},
{'mat_id': 'agm2000129057',
'prototype_id': 'AB5_888_spg157',
'location': 'runs_ml_1/binaries/AB5/Ag/AgAc5/xxx_02a-00_agm2000129057',
'formula': 'Ac5Ag',
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'spg': 157,
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'decomposition': ' AcAg Ac ',
'id': 'agm2000129057',
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[-3.38506448, 5.86310367, 0.0],
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'elements': ['Ac', 'Ac', 'Ac', 'Ac', 'Ac', 'Ag'],
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{'mat_id': 'agm2000118376',
'prototype_id': 'A5B6_281_spg8',
'location': 'runs_ml_1/binaries/A5B6/Br/Br6Ac5/xxx_02a-00_agm2000118376',
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'decomposition': ' AcBr3 Ac ',
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'angles': [90.0, 90.0, 119.9999],
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{'mat_id': 'agm2000119644',
'prototype_id': 'A5B9_45_spg183',
'location': 'runs_ml_1/binaries/A5B9/Br/Br9Ac5/xxx_02a-00_agm2000119644',
'formula': 'Ac5Br9',
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'spg': 183,
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'decomposition': ' AcBr3 Ac ',
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{'mat_id': 'agm2000129225',
'prototype_id': 'AB5_903_spg157',
'location': 'runs_ml_1/binaries/AB5/Cd/CdAc5/xxx_02a-00_agm2000129225',
'formula': 'Ac5Cd',
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'spg': 157,
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'decomposition': ' Ac AcCd ',
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'elements': ['Ac', 'Ac', 'Ac', 'Ac', 'Ac', 'Cd'],
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{'mat_id': 'agm2000118469',
'prototype_id': 'A5B6_136_spg157',
'location': 'runs_ml_1/binaries/A5B6/Cl/Cl6Ac5/xxx_02a-00_agm2000118469',
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'decomposition': ' AcCl3 Ac ',
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{'mat_id': 'agm2000119724',
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'location': 'runs_ml_1/binaries/A5B9/Cl/Cl9Ac5/xxx_02a-00_agm2000119724',
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'decomposition': ' AcCl3 Ac ',
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{'mat_id': 'agm2000129430',
'prototype_id': 'AB5_916_spg157',
'location': 'runs_ml_1/binaries/AB5/Hg/HgAc5/xxx_02a-00_agm2000129430',
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'spg': 157,
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'total_mag': 1.3e-06,
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'decomposition': ' AcHg Ac ',
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{'mat_id': 'agm2000118256',
'prototype_id': 'A5B12_61_spg157',
'location': 'runs_ml_1/binaries/A5B12/I/I12Ac5/xxx_02a-00_agm2000118256',
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{'mat_id': 'agm2000118810',
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'decomposition': ' Ac Pr ',
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{'mat_id': 'agm2000129793',
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'decomposition': ' Ac Sm ',
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{'mat_id': 'agm2000118884',
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{'mat_id': 'agm2000129834',
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{'mat_id': 'agm2000118345',
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{'mat_id': 'agm2000121147',
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{'mat_id': 'agm2000121482',
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{'mat_id': 'agm2000129041',
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{'mat_id': 'agm2000138251',
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{'mat_id': 'agm2000140906',
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{'mat_id': 'agm2000121505',
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{'mat_id': 'agm2000121542',
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{'mat_id': 'agm2000121576',
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{'mat_id': 'agm2000129112',
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{'mat_id': 'agm2000121596',
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'decomposition': ' AcB6 Ac ',
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{'mat_id': 'agm2000121635',
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'Bi',
'Bi',
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'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000142565',
'prototype_id': 'ABC6_1025_spg149',
'location': 'runs_ml_1/ternaries/ABC6/Br/Br6BiAc/xxx_02a-00_agm2000142565',
'formula': 'AcBiBr6',
'elements': ['Ac', 'Bi', 'Br'],
'spg': 149,
'nsites': 8,
'stress': [[0.11770434, 0.0, 0.0],
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'total_mag': -2.6e-06,
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'energy_corrected': -28.973642,
'e_above_hull': 0.039803166,
'e_form': -1.3683736,
'e_phase_separation': 0.039803166,
'decomposition': ' BiBr3 AcBr3 ',
'id': 'agm2000142565',
'atoms': {'lattice_mat': [[7.71808953, -0.0, 0.0],
[-3.85904463, 6.68406131, 0.0],
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'elements': ['Ac', 'Bi', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br'],
'abc': [7.71809, 7.718086, 18.35767],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000144773',
'prototype_id': 'ABC6_1025_spg149',
'location': 'runs_ml_1/ternaries/ABC6/I/I6BiAc/xxx_02a-00_agm2000144773',
'formula': 'AcBiI6',
'elements': ['Ac', 'Bi', 'I'],
'spg': 149,
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'total_mag': -2.4500000000000003e-05,
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'e_above_hull': 0.025559342000000002,
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'decomposition': ' BiI3 AcI3 ',
'id': 'agm2000144773',
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'elements': ['Ac', 'Bi', 'I', 'I', 'I', 'I', 'I', 'I'],
'abc': [8.10404, 8.104045, 18.67588],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000123326',
'prototype_id': 'AB2_5576_spg183',
'location': 'runs_ml_1/binaries/AB2/Br/Br2Ac/xxx_02a-00_agm2000123326',
'formula': 'AcBr2',
'elements': ['Ac', 'Br'],
'spg': 164,
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[-0.0069343, 0.21057585, 0.03146446],
[0.05328464, 0.03146447, -0.123236]],
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'total_mag': 0.27879319999999996,
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'dos_ef': 2.2375183,
'energy_corrected': -12.428129,
'e_above_hull': 0.18177254,
'e_form': -1.6579802,
'e_phase_separation': 0.18177254,
'decomposition': ' AcBr3 Ac ',
'id': 'agm2000123326',
'atoms': {'lattice_mat': [[4.19049647, 0.03379689, 0.0],
[2.05328132, 3.65314102, 0.0],
[0.0, 0.0, 19.05829205]],
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[0.4402237, 0.4402237, 0.39352949]],
'elements': ['Ac', 'Br', 'Br'],
'abc': [4.190636, 4.190631, 19.05829],
'angles': [90.0, 90.0, 60.1993],
'cartesian': False,
'props': ['', '', '']}},
{'mat_id': 'agm2000126311',
'prototype_id': 'AB3_2383_spg47',
'location': 'runs_ml_1/binaries/AB3/Br/Br3Ac/xxx_02a-00_agm2000126311',
'formula': 'AcBr3',
'elements': ['Ac', 'Br'],
'spg': 47,
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'stress': [[0.18261872, 1e-08, 0.0],
[1e-08, 0.19797145, 0.0],
[0.0, 0.0, -0.10401016]],
'energy_total': -16.50149317,
'total_mag': 1.7e-06,
'band_gap_ind': 2.458,
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'dos_ef': 0.0,
'energy_corrected': -16.501493,
'e_above_hull': 0.22611466,
'e_form': -1.8436072000000001,
'e_phase_separation': -1.8436072000000001,
'decomposition': ' AcBr3 ',
'id': 'agm2000126311',
'atoms': {'lattice_mat': [[4.07364777, 0.0, 0.0],
[1.7000000000000001e-07, 5.51570921, 0.0],
[0.0, 0.0, 19.57910081]],
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'elements': ['Ac', 'Br', 'Br', 'Br'],
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'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '']}},
{'mat_id': 'agm2000128357',
'prototype_id': 'AB4_893_spg25',
'location': 'runs_ml_1/binaries/AB4/Br/Br4Ac/xxx_02a-00_agm2000128357',
'formula': 'AcBr4',
'elements': ['Ac', 'Br'],
'spg': 25,
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'stress': [[0.11718302, 1e-08, 0.00266126],
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'total_mag': 1.0493968,
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'dos_ef': 5.777125,
'energy_corrected': -17.785948,
'e_above_hull': 0.25857586,
'e_form': -1.3972017,
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'decomposition': ' AcBr3 Br ',
'id': 'agm2000128357',
'atoms': {'lattice_mat': [[4.29182952, -2e-08, 0.0],
[4.2e-07, 8.93208582, 0.0],
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'elements': ['Ac', 'Br', 'Br', 'Br', 'Br'],
'abc': [4.29183, 8.93209, 19.12919],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '']}},
{'mat_id': 'agm2000129147',
'prototype_id': 'AB5_878_spg183',
'location': 'runs_ml_1/binaries/AB5/Br/Br5Ac/xxx_02a-00_agm2000129147',
'formula': 'AcBr5',
'elements': ['Ac', 'Br'],
'spg': 183,
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[0.0, 0.0, -0.06302484]],
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'total_mag': -0.0005893,
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'dos_ef': 7.9912353,
'energy_corrected': -37.741478,
'e_above_hull': 0.31349406,
'e_form': -1.0663205,
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'decomposition': ' AcBr3 Br ',
'id': 'agm2000129147',
'atoms': {'lattice_mat': [[9.14265419, 0.0, 0.0],
[-4.57132713, 7.91776831, 0.0],
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'elements': ['Ac',
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'Br',
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'abc': [9.14265, 9.142655, 18.77084],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000135715',
'prototype_id': 'ABC_11643_spg25',
'location': 'runs_ml_1/ternaries/ABC/Cl/ClBrAc/xxx_02a-00_agm2000135715',
'formula': 'AcBrCl',
'elements': ['Ac', 'Br', 'Cl'],
'spg': 99,
'nsites': 3,
'stress': [[0.05906828, -0.019932540000000002, 0.0153765],
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'energy_total': -13.18046697,
'total_mag': -2e-07,
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'dos_ef': 1.0930787,
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'e_above_hull': 0.17305858000000002,
'e_form': -2.0484345,
'e_phase_separation': 0.17305858000000002,
'decomposition': ' AcBr3 Ac AcCl3 ',
'id': 'agm2000135715',
'atoms': {'lattice_mat': [[3.79104726, 0.00230669, 0.0],
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'elements': ['Ac', 'Br', 'Cl'],
'abc': [3.791051, 3.79105, 18.46833],
'angles': [90.0, 90.0, 89.9891],
'cartesian': False,
'props': ['', '', '']}},
{'mat_id': 'agm2000136063',
'prototype_id': 'ABC_11458_spg11',
'location': 'runs_ml_1/ternaries/ABC/F/FBrAc/xxx_02a-00_agm2000136063',
'formula': 'AcBrF',
'elements': ['Ac', 'Br', 'F'],
'spg': 129,
'nsites': 6,
'stress': [[0.10837117, 0.0, 0.0],
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'total_mag': -3.4500000000000005e-05,
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'dos_ef': 3.8125703,
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'e_above_hull': 0.33079097,
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'e_phase_separation': 0.33079097,
'decomposition': ' AcBr2F Ac AcF3 ',
'id': 'agm2000136063',
'atoms': {'lattice_mat': [[3.9660403, 0.0, 0.0],
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'elements': ['Ac', 'Ac', 'Br', 'Br', 'F', 'F'],
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'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000136978',
'prototype_id': 'ABC_11316_spg59',
'location': 'runs_ml_1/ternaries/ABC/O/OBrAc/xxx_02a-00_agm2000136978',
'formula': 'AcBrO',
'elements': ['Ac', 'O', 'Br'],
'spg': 129,
'nsites': 6,
'stress': [[0.1405726, 0.0, 0.0],
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[0.0, 0.0, -0.21278699]],
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'total_mag': 6.7e-06,
'band_gap_ind': 4.5943000000000005,
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'dos_ef': 0.0,
'energy_corrected': -40.65749,
'e_above_hull': 0.01527191,
'e_form': -3.1964092,
'e_phase_separation': -0.1957486,
'decomposition': ' AcBrO ',
'id': 'agm2000136978',
'atoms': {'lattice_mat': [[4.21300427, 0.0, 0.0],
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'elements': ['Ac', 'Ac', 'O', 'O', 'Br', 'Br'],
'abc': [4.213, 4.213, 20.91051],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000121706',
'prototype_id': 'AB_3999_spg51',
'location': 'runs_ml_1/binaries/AB/Cd/CdAc/xxx_02a-00_agm2000121706',
'formula': 'AcCd',
'elements': ['Ac', 'Cd'],
'spg': 51,
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'stress': [[0.7778659, 0.0, 0.0],
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'energy_total': -9.49749605,
'total_mag': 5e-07,
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'dos_ef': 6.454725,
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'e_above_hull': 0.43258435,
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'decomposition': ' AcCd ',
'id': 'agm2000121706',
'atoms': {'lattice_mat': [[4.48445364, 0.0, 0.0],
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[0.0, 0.0, 18.30350287]],
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'elements': ['Ac', 'Ac', 'Cd', 'Cd'],
'abc': [4.48445, 4.94017, 18.3035],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '']}},
{'mat_id': 'agm2000123495',
'prototype_id': 'AB2_3938_spg123',
'location': 'runs_ml_1/binaries/AB2/Cd/Cd2Ac/xxx_02a-00_agm2000123495',
'formula': 'AcCd2',
'elements': ['Ac', 'Cd'],
'spg': 123,
'nsites': 3,
'stress': [[1.6264547, -0.33148843, 0.0],
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'total_mag': 0.000128,
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'dos_ef': 3.2201235,
'energy_corrected': -5.337663,
'e_above_hull': 0.53819555,
'e_form': 0.20033453,
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'decomposition': ' AcCd2 ',
'id': 'agm2000123495',
'atoms': {'lattice_mat': [[3.70726463, 0.011262910000000001, 0.0],
[-3.69848794, 3.69600933, 0.0],
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'elements': ['Ac', 'Cd', 'Cd'],
'abc': [3.707277, 5.228701, 19.58489],
'angles': [90.0, 90.0, 134.8452],
'cartesian': False,
'props': ['', '', '']}},
{'mat_id': 'agm2000140969',
'prototype_id': 'ABC5_1397_spg51',
'location': 'runs_ml_1/ternaries/ABC5/Br/Br5CdAc/xxx_02a-00_agm2000140969',
'formula': 'AcCdBr5',
'elements': ['Ac', 'Cd', 'Br'],
'spg': 51,
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'stress': [[0.35208637, 1e-08, 0.0],
[1e-08, 0.43412033, 0.0],
[0.0, 0.0, -0.029829730000000002]],
'energy_total': -48.00174483,
'total_mag': 8e-07,
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'dos_ef': 0.0,
'energy_corrected': -48.001743,
'e_above_hull': 0.03496144,
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'e_phase_separation': 0.03496144,
'decomposition': ' CdBr2 AcBr3 ',
'id': 'agm2000140969',
'atoms': {'lattice_mat': [[4.30538228, -0.0, 0.0],
[5e-07, 16.56625687, 0.0],
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'elements': ['Ac',
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'abc': [4.30538, 16.56626, 19.61006],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000141260',
'prototype_id': 'ABC5_1397_spg51',
'location': 'runs_ml_1/ternaries/ABC5/Cl/Cl5CdAc/xxx_02a-00_agm2000141260',
'formula': 'AcCdCl5',
'elements': ['Ac', 'Cd', 'Cl'],
'spg': 51,
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'stress': [[0.27247912, 0.0, 0.0],
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'energy_total': -54.21299184,
'total_mag': 0.0,
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'dos_ef': 0.0,
'energy_corrected': -54.212994,
'e_above_hull': 0.05068625,
'e_form': -2.2590985,
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'decomposition': ' CdCl2 AcCl3 ',
'id': 'agm2000141260',
'atoms': {'lattice_mat': [[4.18240133, -0.0, 0.0],
[2.6e-07, 15.74995842, 0.0],
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'elements': ['Ac',
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'Cl',
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{'mat_id': 'agm2000121731',
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'decomposition': ' Ac Ce ',
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{'mat_id': 'agm2000123548',
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'decomposition': ' Ac Ce ',
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{'mat_id': 'agm2000126451',
'prototype_id': 'AB3_3490_spg189',
'location': 'runs_ml_1/binaries/AB3/Ce/Ce3Ac/xxx_02a-00_agm2000126451',
'formula': 'AcCe3',
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'decomposition': ' Ac Ce ',
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{'mat_id': 'agm2000138465',
'prototype_id': 'ABC4_3921_spg11',
'location': 'runs_ml_1/ternaries/ABC4/Br/Br4CeAc/xxx_02a-00_agm2000138465',
'formula': 'AcCeBr4',
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'decomposition': ' Ce2Br5 Ce AcBr3 ',
'id': 'agm2000138465',
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{'mat_id': 'agm2000140988',
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'location': 'runs_ml_1/ternaries/ABC5/Br/Br5CeAc/xxx_02a-00_agm2000140988',
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'decomposition': ' Ce2Br5 Ce AcBr3 ',
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{'mat_id': 'agm2000142591',
'prototype_id': 'ABC6_1025_spg149',
'location': 'runs_ml_1/ternaries/ABC6/Br/Br6CeAc/xxx_02a-00_agm2000142591',
'formula': 'AcCeBr6',
'elements': ['Ac', 'Ce', 'Br'],
'spg': 149,
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'decomposition': ' CeBr3 AcBr3 ',
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'elements': ['Ac', 'Ce', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br'],
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{'mat_id': 'agm2000141281',
'prototype_id': 'ABC5_1397_spg51',
'location': 'runs_ml_1/ternaries/ABC5/Cl/Cl5CeAc/xxx_02a-00_agm2000141281',
'formula': 'AcCeCl5',
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'decomposition': ' Ce2Cl5 Ce AcCl3 ',
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{'mat_id': 'agm2000139359',
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'decomposition': ' CeI2 Ce AcI3 ',
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{'mat_id': 'agm2000144779',
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'location': 'runs_ml_1/ternaries/ABC6/I/I6CeAc/xxx_02a-00_agm2000144779',
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'decomposition': ' CeI3 AcI3 ',
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{'mat_id': 'agm2000121750',
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'location': 'runs_ml_1/binaries/AB/Cl/ClAc/xxx_02a-00_agm2000121750',
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'decomposition': ' AcCl3 Ac ',
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{'mat_id': 'agm2000123585',
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'decomposition': ' AcCl3 Ac ',
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{'mat_id': 'agm2000126487',
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'location': 'runs_ml_1/binaries/AB3/Cl/Cl3Ac/xxx_02a-00_agm2000126487',
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'decomposition': ' AcCl3 ',
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'elements': ['Ac', 'Cl', 'Cl', 'Cl'],
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'props': ['', '', '', '']}},
{'mat_id': 'agm2000128427',
'prototype_id': 'AB4_897_spg25',
'location': 'runs_ml_1/binaries/AB4/Cl/Cl4Ac/xxx_02a-00_agm2000128427',
'formula': 'AcCl4',
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'decomposition': ' AcCl5 AcCl3 ',
'id': 'agm2000128427',
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'elements': ['Ac', 'Cl', 'Cl', 'Cl', 'Cl'],
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'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '']}},
{'mat_id': 'agm2000129238',
'prototype_id': 'AB5_906_spg38',
'location': 'runs_ml_1/binaries/AB5/Cl/Cl5Ac/xxx_02a-00_agm2000129238',
'formula': 'AcCl5',
'elements': ['Ac', 'Cl'],
'spg': 38,
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'decomposition': ' AcCl5 ',
'id': 'agm2000129238',
'atoms': {'lattice_mat': [[6.42366297, 0.7209536400000001, 0.0],
[-2.73556189, 5.85661304, 0.0],
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'elements': ['Ac', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl'],
'abc': [6.463991, 6.46399, 19.47718],
'angles': [90.0, 90.0, 108.6331],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000137028',
'prototype_id': 'ABC_11316_spg59',
'location': 'runs_ml_1/ternaries/ABC/O/OClAc/xxx_02a-00_agm2000137028',
'formula': 'AcClO',
'elements': ['Ac', 'O', 'Cl'],
'spg': 129,
'nsites': 6,
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'total_mag': 1e-07,
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'e_form': -3.5326374,
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'decomposition': ' AcClO ',
'id': 'agm2000137028',
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'elements': ['Ac', 'Ac', 'O', 'O', 'Cl', 'Cl'],
'abc': [4.15582, 4.15582, 20.56705],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000121789',
'prototype_id': 'AB_3960_spg59',
'location': 'runs_ml_1/binaries/AB/Co/CoAc/xxx_02a-00_agm2000121789',
'formula': 'AcCo',
'elements': ['Ac', 'Co'],
'spg': 51,
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'stress': [[0.28668004, 0.0, 0.0],
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[0.0, 0.0, -0.09903442]],
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'dos_ef': 3.4372814,
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'decomposition': ' AcCo ',
'id': 'agm2000121789',
'atoms': {'lattice_mat': [[4.07187066, 0.0, 0.0],
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'elements': ['Ac', 'Ac', 'Co', 'Co'],
'abc': [4.07187, 4.13551, 18.37056],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '']}},
{'mat_id': 'agm2000121839',
'prototype_id': 'AB_3960_spg59',
'location': 'runs_ml_1/binaries/AB/Cu/CuAc/xxx_02a-00_agm2000121839',
'formula': 'AcCu',
'elements': ['Ac', 'Cu'],
'spg': 51,
'nsites': 4,
'stress': [[-0.6715911, 0.0, 0.0],
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[0.0, 0.0, -1.7652600999999999]],
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'total_mag': 5e-07,
'band_gap_ind': 0.0,
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'dos_ef': 4.4492126,
'energy_corrected': -15.801775,
'e_above_hull': 0.30501732,
'e_form': 0.15185869,
'e_phase_separation': 0.30501732,
'decomposition': ' Ac AcCu2 ',
'id': 'agm2000121839',
'atoms': {'lattice_mat': [[4.11738222, 0.0, 0.0],
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'elements': ['Ac', 'Ac', 'Cu', 'Cu'],
'abc': [4.11738, 4.29431, 18.397],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '']}},
{'mat_id': 'agm2000139230',
'prototype_id': 'ABC4_3962_spg11',
'location': 'runs_ml_1/ternaries/ABC4/Cu/CuI4Ac/xxx_02a-00_agm2000139230',
'formula': 'AcCuI4',
'elements': ['I', 'Ac', 'Cu'],
'spg': 11,
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'stress': [[-0.33427244, 0.0, 0.0],
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[0.0, -0.027198820000000002, -0.5743855]],
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'total_mag': 0.0,
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'dos_ef': 0.0,
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'e_above_hull': 0.10605465,
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'decomposition': ' CuI AcI3 ',
'id': 'agm2000139230',
'atoms': {'lattice_mat': [[5.80704145, 0.0, 0.0],
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'elements': ['I',
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'angles': [90.0, 90.0, 90.0],
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'props': ['', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000141723',
'prototype_id': 'ABC5_1397_spg51',
'location': 'runs_ml_1/ternaries/ABC5/Cu/CuI5Ac/xxx_02a-00_agm2000141723',
'formula': 'AcCuI5',
'elements': ['Ac', 'Cu', 'I'],
'spg': 51,
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'dos_ef': 14.0259285,
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'decomposition': ' Cu3I4 I AcI3 ',
'id': 'agm2000141723',
'atoms': {'lattice_mat': [[4.4192966, 0.0, 0.0],
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'elements': ['Ac',
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'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000121871',
'prototype_id': 'AB_3914_spg8',
'location': 'runs_ml_1/binaries/AB/Dy/DyAc/xxx_02a-00_agm2000121871',
'formula': 'AcDy',
'elements': ['Ac', 'Dy'],
'spg': 156,
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'decomposition': ' Ac Dy ',
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'elements': ['Ac', 'Dy'],
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{'mat_id': 'agm2000123857',
'prototype_id': 'AB2_4072_spg25',
'location': 'runs_ml_1/binaries/AB2/Dy/Dy2Ac/xxx_02a-00_agm2000123857',
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'spg': 47,
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'decomposition': ' Ac Dy ',
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'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000142622',
'prototype_id': 'ABC6_1025_spg149',
'location': 'runs_ml_1/ternaries/ABC6/Br/Br6DyAc/xxx_02a-00_agm2000142622',
'formula': 'AcDyBr6',
'elements': ['Ac', 'Dy', 'Br'],
'spg': 149,
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'stress': [[0.15157185, -1e-08, 0.0],
[-1e-08, 0.15157187, 0.0],
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'total_mag': 5.02e-05,
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'decomposition': ' DyBr3 AcBr3 ',
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'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000141363',
'prototype_id': 'ABC5_1397_spg51',
'location': 'runs_ml_1/ternaries/ABC5/Cl/Cl5DyAc/xxx_02a-00_agm2000141363',
'formula': 'AcDyCl5',
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'spg': 51,
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'total_mag': 3e-07,
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'dos_ef': 3.317052,
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'decomposition': ' DyCl3 Dy AcCl3 ',
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'elements': ['Ac',
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'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000139371',
'prototype_id': 'ABC4_3921_spg11',
'location': 'runs_ml_1/ternaries/ABC4/I/I4DyAc/xxx_02a-00_agm2000139371',
'formula': 'AcDyI4',
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'dos_ef': 3.7700063999999998,
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'e_above_hull': 0.09893246,
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'decomposition': ' DyI3 Dy AcI3 ',
'id': 'agm2000139371',
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'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000141766',
'prototype_id': 'ABC5_1397_spg51',
'location': 'runs_ml_1/ternaries/ABC5/I/I5DyAc/xxx_02a-00_agm2000141766',
'formula': 'AcDyI5',
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'total_mag': -1.3e-06,
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'dos_ef': 4.755859,
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'e_form': -1.3691299,
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'decomposition': ' DyI3 Dy AcI3 ',
'id': 'agm2000141766',
'atoms': {'lattice_mat': [[4.20990193, -0.0, 0.0],
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{'mat_id': 'agm2000144809',
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{'mat_id': 'agm2000121880',
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'decomposition': ' Ac Er ',
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{'mat_id': 'agm2000123874',
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'decomposition': ' Ac Er ',
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{'mat_id': 'agm2000142636',
'prototype_id': 'ABC6_1025_spg149',
'location': 'runs_ml_1/ternaries/ABC6/Br/Br6ErAc/xxx_02a-00_agm2000142636',
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'decomposition': ' ErBr3 AcBr3 ',
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{'mat_id': 'agm2000139377',
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'decomposition': ' ErI3 Er AcI3 ',
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{'mat_id': 'agm2000144822',
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'decomposition': ' ErI3 AcI3 ',
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{'mat_id': 'agm2000121910',
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'decomposition': ' AcF3 Ac ',
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{'mat_id': 'agm2000123945',
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{'mat_id': 'agm2000126740',
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{'mat_id': 'agm2000128525',
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'decomposition': ' AcF3 F2 ',
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{'mat_id': 'agm2000121887',
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'decomposition': ' Fe Ac ',
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{'mat_id': 'agm2000121979',
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'decomposition': ' AcGe ',
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{'mat_id': 'agm2000122020',
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'location': 'runs_ml_1/binaries/AB/H/HAc/xxx_02a-00_agm2000122020',
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[0.0, 0.0, -0.53319746]],
'energy_total': -15.07627163,
'total_mag': 5.35e-05,
'band_gap_ind': 0.0,
'band_gap_dir': 0.2696,
'dos_ef': 2.4626613,
'energy_corrected': -15.076272,
'e_above_hull': 0.4019155,
'e_form': -0.094981335,
'e_phase_separation': 0.4019155,
'decomposition': ' AcH2 Ac ',
'id': 'agm2000122020',
'atoms': {'lattice_mat': [[3.96426804, -0.12622509, 0.0],
[-1.68839755, 3.58896442, 0.0],
[0.0, 0.0, 18.28775793]],
'coords': [[0.33607444000000003, 0.16392558000000002, 0.46454471],
[0.83607443, 0.66392557, 0.53545529],
[0.96094027, 0.53905972, 0.41011041000000004],
[0.46094028000000004, 0.03905972, 0.58988958]],
'elements': ['H', 'H', 'Ac', 'Ac'],
'abc': [3.966279, 3.966274, 18.28776],
'angles': [90.0, 90.0, 117.0181],
'cartesian': False,
'props': ['', '', '', '']}},
{'mat_id': 'agm2000124180',
'prototype_id': 'AB2_3938_spg123',
'location': 'runs_ml_1/binaries/AB2/H/H2Ac/xxx_02a-00_agm2000124180',
'formula': 'AcH2',
'elements': ['H', 'Ac'],
'spg': 123,
'nsites': 3,
'stress': [[1.7152196, 0.0, 0.034919820000000004],
[0.0, 1.7200346, 0.0],
[0.03491981, 0.0, -0.24873638]],
'energy_total': -10.80050065,
'total_mag': 0.0,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0,
'dos_ef': 0.99327636,
'energy_corrected': -10.800501,
'e_above_hull': 0.5916655,
'e_form': -0.07086362,
'e_phase_separation': 0.5097328,
'decomposition': ' AcH2 ',
'id': 'agm2000124180',
'atoms': {'lattice_mat': [[3.43339801, 0.0, 0.0],
[0.0, 3.43339542, 0.0],
[0.0, 0.0, 17.25281922]],
'coords': [[0.66400875, 0.5, 0.56528844],
[0.66476728, 0.5, 0.43471157],
[0.16438801, 0.0, 0.49999999]],
'elements': ['H', 'H', 'Ac'],
'abc': [3.4334, 3.4334, 17.25282],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '']}},
{'mat_id': 'agm2000135608',
'prototype_id': 'AB2C6D6_75_spg162',
'location': 'runs_ml_1/quaternaries/AB2C6D6/H/H6O6Pb2Ac/xxx_02a-00_agm2000135608',
'formula': 'AcH6(PbO3)2',
'elements': ['Ac', 'H', 'Pb', 'O'],
'spg': 162,
'nsites': 15,
'stress': [[0.17717765, -5.4e-07, 0.0],
[5.2e-07, 0.17717765, 0.0],
[0.0, 0.0, -0.5189952999999999]],
'energy_total': -80.86629441,
'total_mag': -5.5e-06,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0,
'dos_ef': 2.7677097,
'energy_corrected': -85.08003,
'e_above_hull': 0.14487173,
'e_form': -1.6244847999999998,
'e_phase_separation': 0.14487173,
'decomposition': ' AcHO2 H2O Pb PbO ',
'id': 'agm2000135608',
'atoms': {'lattice_mat': [[7.0665014, -3.8499999999999996e-06, 0.0],
[-3.53324764, 6.11977184, 0.0],
[0.0, 0.0, 19.09252686]],
'coords': [[2e-08, 2e-08, 0.49999999],
[0.63590842, 0.99996007, 0.39282386],
[0.36405167, 0.36409157000000003, 0.39282386],
[3.991e-05, 0.63594835, 0.39282386],
[0.36409156, 3.991e-05, 0.60717614],
[0.63594835, 0.63590843, 0.60717614],
[0.9999600999999999, 0.36405166, 0.60717615],
[0.66666667, 0.33333335000000003, 0.49976585],
[0.33333332, 0.66666667, 0.50023415],
[0.68496611, 0.00057493, 0.44043275],
[0.31560883, 0.31503385, 0.44043275],
[0.99942506, 0.68439118, 0.44043275],
[0.31503386, 0.99942504, 0.55956725],
[0.68439117, 0.6849661300000001, 0.55956725],
[0.00057496, 0.31560883, 0.55956725]],
'elements': ['Ac',
'H',
'H',
'H',
'H',
'H',
'H',
'Pb',
'Pb',
'O',
'O',
'O',
'O',
'O',
'O'],
'abc': [7.0665, 7.066501, 19.09253],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000136399',
'prototype_id': 'ABC_11458_spg11',
'location': 'runs_ml_1/ternaries/ABC/H/HBrAc/xxx_02a-00_agm2000136399',
'formula': 'AcHBr',
'elements': ['H', 'Ac', 'Br'],
'spg': 129,
'nsites': 6,
'stress': [[1.1301239, 0.0, 0.0],
[0.0, 1.1301239, 0.0],
[0.0, 0.0, -0.2462006]],
'energy_total': -24.75452057,
'total_mag': 0.3242388,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0459,
'dos_ef': 3.660001,
'energy_corrected': -24.75452,
'e_above_hull': 0.14199927,
'e_form': -1.1187371,
'e_phase_separation': 0.14199927,
'decomposition': ' AcHBr2 Ac AcH2 ',
'id': 'agm2000136399',
'atoms': {'lattice_mat': [[3.92176112, 0.0, 0.0],
[0.0, 3.92176112, 0.0],
[0.0, 0.0, 21.81750041]],
'coords': [[0.5, 0.5, 0.5],
[0.0, 0.0, 0.5],
[0.5, 0.0, 0.57152419],
[0.0, 0.5, 0.42847581],
[0.0, 0.5, 0.65623927],
[0.5, 0.0, 0.34376074]],
'elements': ['H', 'H', 'Ac', 'Ac', 'Br', 'Br'],
'abc': [3.92176, 3.92176, 21.8175],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000142648',
'prototype_id': 'ABC6_1025_spg149',
'location': 'runs_ml_1/ternaries/ABC6/Br/Br6HfAc/xxx_02a-00_agm2000142648',
'formula': 'AcHfBr6',
'elements': ['Ac', 'Hf', 'Br'],
'spg': 149,
'nsites': 8,
'stress': [[0.21398097, 1e-08, 0.0],
[1e-08, 0.21398088, 0.0],
[0.0, 0.0, -0.13750187]],
'energy_total': -36.55123802,
'total_mag': 1.0162317,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0,
'dos_ef': 6.6841025,
'energy_corrected': -36.55124,
'e_above_hull': 0.13848656,
'e_form': -1.556514,
'e_phase_separation': 0.13848656,
'decomposition': ' HfBr HfBr4 AcBr3 ',
'id': 'agm2000142648',
'atoms': {'lattice_mat': [[7.31069137, -1e-08, 0.0],
[-3.6553452699999998, 6.33124326, 0.0],
[0.0, 0.0, 18.21158305]],
'coords': [[0.0, 1e-08, 0.50000001],
[0.33333334000000003, 0.66666666, 0.50000002],
[0.33735128000000003, 0.9640658999999999, 0.58817418],
[0.6267146, 0.66264871, 0.58817418],
[0.0359341, 0.37328538, 0.58817418],
[0.33735129999999997, 0.3732854, 0.41182581],
[0.03593407, 0.66264867, 0.41182581],
[0.6267146, 0.96406592, 0.41182581]],
'elements': ['Ac', 'Hf', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br'],
'abc': [7.31069, 7.31069, 18.21158],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000122012',
'prototype_id': 'AB_3999_spg51',
'location': 'runs_ml_1/binaries/AB/Hg/HgAc/xxx_02a-00_agm2000122012',
'formula': 'AcHg',
'elements': ['Ac', 'Hg'],
'spg': 51,
'nsites': 4,
'stress': [[0.6160719, 0.0, 0.0],
[0.0, 0.68713367, 0.0],
[0.0, 0.0, -0.15864173]],
'energy_total': -9.16214209,
'total_mag': 2e-07,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0,
'dos_ef': 4.794216,
'energy_corrected': -9.162142,
'e_above_hull': 0.38972792,
'e_form': -0.08541936400000001,
'e_phase_separation': 0.33411044,
'decomposition': ' AcHg ',
'id': 'agm2000122012',
'atoms': {'lattice_mat': [[4.23683313, -0.0, 0.0],
[0.0, 4.92797555, 0.0],
[0.0, 0.0, 18.46824893]],
'coords': [[0.0, 0.14388752, 0.40610239000000004],
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[0.5, 0.64388662, 0.44354531],
[0.5, 0.14390086, 0.5564547]],
'elements': ['Ac', 'Ac', 'Hg', 'Hg'],
'abc': [4.23683, 4.92798, 18.46825],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '']}},
{'mat_id': 'agm2000136534',
'prototype_id': 'ABC_11316_spg59',
'location': 'runs_ml_1/ternaries/ABC/H/HIAc/xxx_02a-00_agm2000136534',
'formula': 'AcHI',
'elements': ['I', 'H', 'Ac'],
'spg': 129,
'nsites': 6,
'stress': [[0.98068804, 0.0, 0.0],
[0.0, 0.98068804, 0.0],
[0.0, 0.0, -0.36065179999999997]],
'energy_total': -23.45864709,
'total_mag': 0.0344671,
'band_gap_ind': 0.0,
'band_gap_dir': 0.027800000000000002,
'dos_ef': 4.196685,
'energy_corrected': -23.458647,
'e_above_hull': 0.11660416,
'e_form': -0.9436745,
'e_phase_separation': 0.11660416,
'decomposition': ' AcHI2 Ac AcH2 ',
'id': 'agm2000136534',
'atoms': {'lattice_mat': [[4.04810219, 0.0, 0.0],
[0.0, 4.04810219, 0.0],
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'coords': [[0.0, 0.5, 0.66154021],
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[0.5, 0.5, 0.5],
[0.0, 0.0, 0.5],
[0.5, 0.0, 0.5689632],
[0.0, 0.5, 0.4310368]],
'elements': ['I', 'I', 'H', 'H', 'Ac', 'Ac'],
'abc': [4.0481, 4.0481, 22.1592],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000122089',
'prototype_id': 'AB_3655_spg187',
'location': 'runs_ml_1/binaries/AB/Ho/HoAc/xxx_02a-00_agm2000122089',
'formula': 'AcHo',
'elements': ['Ac', 'Ho'],
'spg': 156,
'nsites': 2,
'stress': [[0.36447498, -0.00735203, 0.0019464999999999999],
[-0.00735199, 0.33475617, 0.059351970000000004],
[0.0019465300000000001, 0.05935205, -0.00443615]],
'energy_total': -7.40996607,
'total_mag': 0.2336018,
'band_gap_ind': 0.0,
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'dos_ef': 3.877725,
'energy_corrected': -7.409966,
'e_above_hull': 0.63811904,
'e_form': 0.63811904,
'e_phase_separation': 0.63811904,
'decomposition': ' Ac Ho ',
'id': 'agm2000122089',
'atoms': {'lattice_mat': [[3.75494106, 0.00029995, 0.0],
[1.87753813, 3.25168555, 0.0],
[0.0, 0.0, 17.80409772]],
'coords': [[0.52278539, 0.31357591, 0.42125134000000003],
[0.85649957, 0.64603929, 0.57874866]],
'elements': ['Ac', 'Ho'],
'abc': [3.75494, 3.754816, 17.8041],
'angles': [90.0, 90.0, 59.9931],
'cartesian': False,
'props': ['', '']}},
{'mat_id': 'agm2000124308',
'prototype_id': 'AB2_4072_spg25',
'location': 'runs_ml_1/binaries/AB2/Ho/Ho2Ac/xxx_02a-00_agm2000124308',
'formula': 'AcHo2',
'elements': ['Ac', 'Ho'],
'spg': 47,
'nsites': 6,
'stress': [[0.3000653, 0.06573072, 0.0],
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[0.0, 0.0, -0.19050799999999998]],
'energy_total': -21.35028936,
'total_mag': 0.009136,
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'dos_ef': 10.277846,
'energy_corrected': -21.35029,
'e_above_hull': 0.86294234,
'e_form': 0.86294234,
'e_phase_separation': 0.86294234,
'decomposition': ' Ac Ho ',
'id': 'agm2000124308',
'atoms': {'lattice_mat': [[6.20236008, 0.40175609, 0.0],
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[9.21e-06, 0.9999937600000001, 0.40638994]],
'elements': ['Ac', 'Ac', 'Ho', 'Ho', 'Ho', 'Ho'],
'abc': [6.215358, 7.322073, 18.45518],
'angles': [90.0, 90.0, 53.9013],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000142667',
'prototype_id': 'ABC6_1025_spg149',
'location': 'runs_ml_1/ternaries/ABC6/Br/Br6HoAc/xxx_02a-00_agm2000142667',
'formula': 'AcHoBr6',
'elements': ['Ac', 'Ho', 'Br'],
'spg': 149,
'nsites': 8,
'stress': [[0.14157581, 1e-08, 0.0],
[1e-08, 0.1415758, 0.0],
[0.0, 0.0, 0.0049120200000000004]],
'energy_total': -34.20197929,
'total_mag': 4.9000000000000005e-06,
'band_gap_ind': 4.6284,
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'dos_ef': 0.0,
'energy_corrected': -34.20198,
'e_above_hull': 0.042490732,
'e_form': -1.9348149000000001,
'e_phase_separation': 0.042490732,
'decomposition': ' HoBr3 AcBr3 ',
'id': 'agm2000142667',
'atoms': {'lattice_mat': [[7.66482878, -0.0, 0.0],
[-3.83241412, 6.63793627, 0.0],
[0.0, 0.0, 18.2832773]],
'coords': [[0.99999998, 0.99999998, 0.50000002],
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[0.64211842, 0.9506514300000001, 0.41021092000000003]],
'elements': ['Ac', 'Ho', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br'],
'abc': [7.66483, 7.66483, 18.28328],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000139385',
'prototype_id': 'ABC4_3921_spg11',
'location': 'runs_ml_1/ternaries/ABC4/I/I4HoAc/xxx_02a-00_agm2000139385',
'formula': 'AcHoI4',
'elements': ['I', 'Ac', 'Ho'],
'spg': 11,
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'stress': [[0.31518108, 0.0, 0.0],
[0.0, 0.2940405, 0.00120678],
[0.0, 0.00120673, -0.09722734]],
'energy_total': -44.76349099,
'total_mag': 3.7324126,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0279,
'dos_ef': 3.9615413999999998,
'energy_corrected': -44.763493,
'e_above_hull': 0.10871183,
'e_form': -1.2491722,
'e_phase_separation': 0.10871183,
'decomposition': ' HoI3 Ho AcI3 ',
'id': 'agm2000139385',
'atoms': {'lattice_mat': [[4.22234112, 0.0, 0.0],
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'elements': ['I',
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'I',
'I',
'I',
'I',
'Ac',
'Ac',
'Ho',
'Ho'],
'abc': [4.22234, 15.24085, 19.80496],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000141772',
'prototype_id': 'ABC5_1397_spg51',
'location': 'runs_ml_1/ternaries/ABC5/I/I5HoAc/xxx_02a-00_agm2000141772',
'formula': 'AcHoI5',
'elements': ['Ac', 'Ho', 'I'],
'spg': 51,
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'stress': [[0.22559297, 0.0, 0.0],
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[0.0, 0.0, -0.052696230000000004]],
'energy_total': -51.96027673,
'total_mag': 9e-07,
'band_gap_ind': 0.0,
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'dos_ef': 4.4165306,
'energy_corrected': -51.960278,
'e_above_hull': 0.06738727,
'e_form': -1.3633285,
'e_phase_separation': 0.06738727,
'decomposition': ' HoI3 Ho AcI3 ',
'id': 'agm2000141772',
'atoms': {'lattice_mat': [[4.20283343, -0.0, 0.0],
[2.1e-07, 18.15032338, 0.0],
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'coords': [[1e-08, 0.75000001, 0.52512608],
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'elements': ['Ac',
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'I',
'I',
'I',
'I',
'I',
'I',
'I'],
'abc': [4.20283, 18.15032, 21.06447],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000144849',
'prototype_id': 'ABC6_1025_spg149',
'location': 'runs_ml_1/ternaries/ABC6/I/I6HoAc/xxx_02a-00_agm2000144849',
'formula': 'AcHoI6',
'elements': ['Ac', 'Ho', 'I'],
'spg': 149,
'nsites': 8,
'stress': [[0.23039244, 0.0, 0.0],
[0.0, 0.23039246, 0.0],
[0.0, 0.0, -0.05111485]],
'energy_total': -29.67763316,
'total_mag': 1.1200000000000001e-05,
'band_gap_ind': 3.5241,
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'dos_ef': 0.0,
'energy_corrected': -29.677633,
'e_above_hull': 0.024006106000000003,
'e_form': -1.4613334,
'e_phase_separation': 0.024006106000000003,
'decomposition': ' HoI3 AcI3 ',
'id': 'agm2000144849',
'atoms': {'lattice_mat': [[8.0515026, -0.0, 0.0],
[-4.02575118, 6.97280589, 0.0],
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'coords': [[1e-08, 0.0, 0.50000001],
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[0.32006429000000003, 0.9635682, 0.5970314],
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'elements': ['Ac', 'Ho', 'I', 'I', 'I', 'I', 'I', 'I'],
'abc': [8.0515, 8.051506, 18.61187],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000136632',
'prototype_id': 'ABC_11316_spg59',
'location': 'runs_ml_1/ternaries/ABC/H/HSeAc/xxx_02a-00_agm2000136632',
'formula': 'AcHSe',
'elements': ['H', 'Ac', 'Se'],
'spg': 129,
'nsites': 6,
'stress': [[1.0425614, 0.0, 0.0],
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[0.0, 0.0, -0.1341026]],
'energy_total': -29.98577373,
'total_mag': -1e-07,
'band_gap_ind': 1.516,
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'dos_ef': -9.76e-05,
'energy_corrected': -29.985773000000002,
'e_above_hull': 0.13556539,
'e_form': -1.3867273,
'e_phase_separation': 0.07652705,
'decomposition': ' AcHSe ',
'id': 'agm2000136632',
'atoms': {'lattice_mat': [[4.22381396, 0.0, 0.0],
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'elements': ['H', 'H', 'Ac', 'Ac', 'Se', 'Se'],
'abc': [4.22381, 4.22381, 19.8603],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000124323',
'prototype_id': 'AB2_5576_spg183',
'location': 'runs_ml_1/binaries/AB2/I/I2Ac/xxx_02a-00_agm2000124323',
'formula': 'AcI2',
'elements': ['I', 'Ac'],
'spg': 164,
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'energy_total': -11.15395546,
'total_mag': 4.2e-06,
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'dos_ef': 1.9113364,
'energy_corrected': -11.153955,
'e_above_hull': 0.08037802000000001,
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'decomposition': ' AcI3 Ac ',
'id': 'agm2000124323',
'atoms': {'lattice_mat': [[4.40137437, -0.00425469, 0.0],
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'elements': ['I', 'I', 'Ac'],
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'angles': [90.0, 90.0, 59.9717],
'cartesian': False,
'props': ['', '', '']}},
{'mat_id': 'agm2000127034',
'prototype_id': 'AB3_2383_spg47',
'location': 'runs_ml_1/binaries/AB3/I/I3Ac/xxx_02a-00_agm2000127034',
'formula': 'AcI3',
'elements': ['Ac', 'I'],
'spg': 47,
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'stress': [[0.18798757, 0.0, 0.0],
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'energy_total': -14.25968716,
'total_mag': -2e-07,
'band_gap_ind': 1.4819,
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'dos_ef': -9.83e-05,
'energy_corrected': -14.259687,
'e_above_hull': 0.19468223,
'e_form': -1.3752174,
'e_phase_separation': -1.3752174,
'decomposition': ' AcI3 ',
'id': 'agm2000127034',
'atoms': {'lattice_mat': [[4.26460539, -0.0, 0.0],
[-1.3e-07, 5.9630662, 0.0],
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'elements': ['Ac', 'I', 'I', 'I'],
'abc': [4.26461, 5.96307, 20.05328],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '']}},
{'mat_id': 'agm2000128665',
'prototype_id': 'AB4_1469_spg25',
'location': 'runs_ml_1/binaries/AB4/I/I4Ac/xxx_02a-00_agm2000128665',
'formula': 'AcI4',
'elements': ['Ac', 'I'],
'spg': 25,
'nsites': 5,
'stress': [[0.13633779000000001, 1e-08, 0.0],
[1e-08, 0.15076545, 0.0],
[0.0, 0.0, 0.00188639]],
'energy_total': -15.62463617,
'total_mag': 1.0790733,
'band_gap_ind': 0.0,
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'dos_ef': 5.6288257,
'energy_corrected': -15.624636,
'e_above_hull': 0.19278137,
'e_form': -1.0631384,
'e_phase_separation': 0.19278137,
'decomposition': ' AcI3 I ',
'id': 'agm2000128665',
'atoms': {'lattice_mat': [[4.44871374, -1e-08, 0.0],
[3.7999999999999996e-07, 9.76895416, 0.0],
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[0.96268562, 0.39053961, 0.5]],
'elements': ['Ac', 'I', 'I', 'I', 'I'],
'abc': [4.44871, 9.76895, 19.59288],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '']}},
{'mat_id': 'agm2000129454',
'prototype_id': 'AB5_906_spg38',
'location': 'runs_ml_1/binaries/AB5/I/I5Ac/xxx_02a-00_agm2000129454',
'formula': 'AcI5',
'elements': ['Ac', 'I'],
'spg': 38,
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'stress': [[0.1305652, -0.00601285, 0.0],
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'energy_total': -16.48913648,
'total_mag': 0.0,
'band_gap_ind': 1.2578,
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'dos_ef': -0.0049736,
'energy_corrected': -16.489136,
'e_above_hull': 0.27492225,
'e_form': -0.77167755,
'e_phase_separation': 0.27492225,
'decomposition': ' AcI3 I ',
'id': 'agm2000129454',
'atoms': {'lattice_mat': [[7.96610112, 1.06677756, 0.0],
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'elements': ['Ac', 'I', 'I', 'I', 'I', 'I'],
'abc': [8.037212, 8.037215, 20.53863],
'angles': [90.0, 90.0, 113.5686],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000135540',
'prototype_id': 'ABC_11669_spg8',
'location': 'runs_ml_1/ternaries/ABC/Br/BrIAc/xxx_02a-00_agm2000135540',
'formula': 'AcIBr',
'elements': ['I', 'Ac', 'Br'],
'spg': 156,
'nsites': 3,
'stress': [[0.11492128, 0.0, 0.0],
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[0.0, 0.0, -0.02111451]],
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'total_mag': 1.000753,
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'dos_ef': -0.0713621,
'energy_corrected': -11.993901,
'e_above_hull': 0.06345559,
'e_form': -1.554154,
'e_phase_separation': 0.06345559,
'decomposition': ' AcI3 AcBr3 Ac ',
'id': 'agm2000135540',
'atoms': {'lattice_mat': [[4.37431769, -0.0, 0.0],
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'elements': ['I', 'Ac', 'Br'],
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'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '']}},
{'mat_id': 'agm2000135806',
'prototype_id': 'ABC_11646_spg25',
'location': 'runs_ml_1/ternaries/ABC/Cl/ClIAc/xxx_02a-00_agm2000135806',
'formula': 'AcICl',
'elements': ['I', 'Ac', 'Cl'],
'spg': 99,
'nsites': 3,
'stress': [[-0.00194779, 0.00489456, -0.05319789],
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[-0.05319792, -0.05322813, -0.10088944]],
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'total_mag': -1.13e-05,
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'dos_ef': 0.95817816,
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'decomposition': ' AcI3 AcCl3 Ac ',
'id': 'agm2000135806',
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'elements': ['I', 'Ac', 'Cl'],
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'angles': [90.0, 90.0, 90.0028],
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'props': ['', '', '']}},
{'mat_id': 'agm2000136191',
'prototype_id': 'ABC_11316_spg59',
'location': 'runs_ml_1/ternaries/ABC/F/FIAc/xxx_02a-00_agm2000136191',
'formula': 'AcIF',
'elements': ['I', 'Ac', 'F'],
'spg': 129,
'nsites': 6,
'stress': [[0.2269697, 0.0, 0.0],
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'energy_total': -28.99155676,
'total_mag': -1.8e-06,
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'dos_ef': 3.164245,
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'e_above_hull': 0.2793729,
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'e_phase_separation': 0.2793729,
'decomposition': ' AcI2F AcF3 Ac ',
'id': 'agm2000136191',
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'elements': ['I', 'I', 'Ac', 'Ac', 'F', 'F'],
'abc': [4.07705, 4.07705, 22.19158],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000122115',
'prototype_id': 'AB_4012_spg51',
'location': 'runs_ml_1/binaries/AB/In/InAc/xxx_02a-00_agm2000122115',
'formula': 'AcIn',
'elements': ['Ac', 'In'],
'spg': 51,
'nsites': 4,
'stress': [[0.5833922, 0.0, 0.0],
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'energy_total': -14.06144548,
'total_mag': -4e-07,
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'dos_ef': 2.7844696,
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'e_above_hull': 0.33854803,
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'decomposition': ' AcIn ',
'id': 'agm2000122115',
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'elements': ['Ac', 'Ac', 'In', 'In'],
'abc': [4.78459, 4.66037, 18.377],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '']}},
{'mat_id': 'agm2000137108',
'prototype_id': 'ABC_11316_spg59',
'location': 'runs_ml_1/ternaries/ABC/O/OIAc/xxx_02a-00_agm2000137108',
'formula': 'AcIO',
'elements': ['I', 'Ac', 'O'],
'spg': 129,
'nsites': 6,
'stress': [[0.02654119, 0.0, 0.0],
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[0.0, 0.0, -0.21222241]],
'energy_total': -37.89090665,
'total_mag': -1.2e-06,
'band_gap_ind': 4.0373,
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'dos_ef': 0.0,
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'e_above_hull': 0.0015823933,
'e_form': -3.0103247,
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'decomposition': ' AcIO ',
'id': 'agm2000137108',
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'elements': ['I', 'I', 'Ac', 'Ac', 'O', 'O'],
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'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000122134',
'prototype_id': 'AB_3811_spg123',
'location': 'runs_ml_1/binaries/AB/Ir/IrAc/xxx_02a-00_agm2000122134',
'formula': 'AcIr',
'elements': ['Ac', 'Ir'],
'spg': 123,
'nsites': 12,
'stress': [[0.82098126, 0.0, 0.0],
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'energy_total': -79.69023179,
'total_mag': -1.8e-06,
'band_gap_ind': 0.2001,
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'dos_ef': 8.731239,
'energy_corrected': -79.69023,
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'decomposition': ' AcIr2 Ac7Ir5 ',
'id': 'agm2000122134',
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'elements': ['Ac',
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'Ir',
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'abc': [4.23831, 8.48197, 21.1436],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000122159',
'prototype_id': 'AB_3658_spg183',
'location': 'runs_ml_1/binaries/AB/La/LaAc/xxx_02a-00_agm2000122159',
'formula': 'AcLa',
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'total_mag': -1.2e-06,
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'dos_ef': 6.9155006,
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'decomposition': ' Ac La ',
'id': 'agm2000122159',
'atoms': {'lattice_mat': [[5.61991468, -0.0, 0.0],
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'elements': ['Ac', 'Ac', 'La', 'La'],
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'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '']}},
{'mat_id': 'agm2000124449',
'prototype_id': 'AB2_3697_spg129',
'location': 'runs_ml_1/binaries/AB2/La/La2Ac/xxx_02a-00_agm2000124449',
'formula': 'AcLa2',
'elements': ['Ac', 'La'],
'spg': 90,
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'stress': [[0.46608394000000003, 0.0, 0.0],
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'total_mag': 0.00014529999999999998,
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'dos_ef': 12.535178,
'energy_corrected': -21.76668,
'e_above_hull': 1.026658,
'e_form': 1.026658,
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'decomposition': ' Ac La ',
'id': 'agm2000124449',
'atoms': {'lattice_mat': [[6.35652684, 0.0, 0.0],
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'coords': [[0.0, 0.5, 0.36078713],
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'elements': ['Ac', 'Ac', 'La', 'La', 'La', 'La'],
'abc': [6.35653, 6.35653, 20.78788],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000127139',
'prototype_id': 'AB3_2629_spg25',
'location': 'runs_ml_1/binaries/AB3/La/La3Ac/xxx_02a-00_agm2000127139',
'formula': 'AcLa3',
'elements': ['Ac', 'La'],
'spg': 6,
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'stress': [[0.64236766, 1.4e-06, 9.6e-07],
[1.4e-06, 0.6493955, 0.00358708],
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'energy_total': -33.70495,
'total_mag': -1.3000000000000001e-05,
'band_gap_ind': 0.0,
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'dos_ef': 10.9840145,
'energy_corrected': -33.70495,
'e_above_hull': 0.5095696,
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'e_phase_separation': 0.5095696,
'decomposition': ' Ac La ',
'id': 'agm2000127139',
'atoms': {'lattice_mat': [[7.5424703, -0.00203416, 0.0],
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'elements': ['Ac', 'Ac', 'La', 'La', 'La', 'La', 'La', 'La'],
'abc': [7.54247, 6.44656, 18.02811],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000135008',
'prototype_id': 'AB3C8_468_spg6',
'location': 'runs_ml_1/ternaries/AB3C8/I/I8La3Ac/xxx_02a-00_agm2000135008',
'formula': 'AcLa3I8',
'elements': ['Ac', 'La', 'I'],
'spg': 25,
'nsites': 12,
'stress': [[0.24080852, -2e-08, -0.0019614],
[-2e-08, 0.23846799000000002, 0.0],
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'energy_total': -48.13789565,
'total_mag': 4.0160947,
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'dos_ef': -0.37712389999999996,
'energy_corrected': -48.137897,
'e_above_hull': 0.008217577,
'e_form': -1.4038439,
'e_phase_separation': 0.008217577,
'decomposition': ' LaI2 Ac AcI3 ',
'id': 'agm2000135008',
'atoms': {'lattice_mat': [[7.54165136, 1e-08, 0.0],
[-5.9e-07, 8.71127848, 0.0],
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'elements': ['Ac',
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'I',
'I',
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'I',
'I',
'I',
'I'],
'abc': [7.54165, 8.71128, 19.2787],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000128729',
'prototype_id': 'AB4_927_spg6',
'location': 'runs_ml_1/binaries/AB4/La/La4Ac/xxx_02a-00_agm2000128729',
'formula': 'AcLa4',
'elements': ['Ac', 'La'],
'spg': 6,
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'stress': [[0.6261688, 0.01971862, 0.01055922],
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'energy_total': -20.44125568,
'total_mag': -9e-06,
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'dos_ef': 7.799101,
'energy_corrected': -20.441256,
'e_above_hull': 0.6753873,
'e_form': 0.6753873,
'e_phase_separation': 0.6753873,
'decomposition': ' Ac La ',
'id': 'agm2000128729',
'atoms': {'lattice_mat': [[3.5968416999999997, 0.68255792, 0.0],
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'elements': ['Ac', 'La', 'La', 'La', 'La'],
'abc': [3.661031, 9.593619, 18.92387],
'angles': [90.0, 90.0, 67.7857],
'cartesian': False,
'props': ['', '', '', '', '']}},
{'mat_id': 'agm2000138492',
'prototype_id': 'ABC4_3921_spg11',
'location': 'runs_ml_1/ternaries/ABC4/Br/Br4LaAc/xxx_02a-00_agm2000138492',
'formula': 'AcLaBr4',
'elements': ['Ac', 'Br', 'La'],
'spg': 11,
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'stress': [[0.3149184, 0.0, 0.0],
[0.0, 0.29096767, -0.01259975],
[0.0, -0.012599860000000001, 0.02493669]],
'energy_total': -52.08159333,
'total_mag': 3.9291008,
'band_gap_ind': 0.0733,
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'dos_ef': 3.7251596,
'energy_corrected': -52.081593,
'e_above_hull': 0.11053521000000001,
'e_form': -1.718903,
'e_phase_separation': 0.11053521000000001,
'decomposition': ' La2Br5 La AcBr3 ',
'id': 'agm2000138492',
'atoms': {'lattice_mat': [[4.15217448, 0.0, 0.0],
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'elements': ['Ac',
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'Br',
'Br',
'Br',
'Br',
'La',
'La'],
'abc': [4.15217, 15.10866, 19.36269],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000141020',
'prototype_id': 'ABC5_1400_spg51',
'location': 'runs_ml_1/ternaries/ABC5/Br/Br5LaAc/xxx_02a-00_agm2000141020',
'formula': 'AcLaBr5',
'elements': ['Ac', 'La', 'Br'],
'spg': 51,
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'stress': [[0.20370775, 1e-08, 0.0],
[1e-08, 0.27884248, 0.0],
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'energy_total': -60.79015546,
'total_mag': 1.1639776,
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'dos_ef': 7.0608444,
'energy_corrected': -60.790157,
'e_above_hull': 0.09707819999999999,
'e_form': -1.8564032,
'e_phase_separation': 0.09707819999999999,
'decomposition': ' La2Br5 La AcBr3 ',
'id': 'agm2000141020',
'atoms': {'lattice_mat': [[4.08136216, 0.0, 0.0],
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[2e-08, 0.25, 0.47480357],
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'elements': ['Ac',
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'Br',
'Br',
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'Br',
'Br',
'Br',
'Br'],
'abc': [4.08136, 17.79387, 20.50408],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000142716',
'prototype_id': 'ABC6_1025_spg149',
'location': 'runs_ml_1/ternaries/ABC6/Br/Br6LaAc/xxx_02a-00_agm2000142716',
'formula': 'AcLaBr6',
'elements': ['Ac', 'La', 'Br'],
'spg': 149,
'nsites': 8,
'stress': [[0.2124509, 0.0, 0.0],
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'energy_total': -34.94247576,
'total_mag': -2.3500000000000002e-05,
'band_gap_ind': 3.9545,
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'dos_ef': 0.0,
'energy_corrected': -34.942474,
'e_above_hull': 0.049725626,
'e_form': -1.9836681,
'e_phase_separation': 0.049725626,
'decomposition': ' LaBr3 AcBr3 ',
'id': 'agm2000142716',
'atoms': {'lattice_mat': [[7.96676579, -0.0, 0.0],
[-3.98338295, 6.89942119, 0.0],
[0.0, 0.0, 18.39678934]],
'coords': [[0.0, 0.99999998, 0.50000002],
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'elements': ['Ac', 'La', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br'],
'abc': [7.96677, 7.966763, 18.39679],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000132583',
'prototype_id': 'AB2C6_3520_spg12',
'location': 'runs_ml_1/ternaries/AB2C6/I/I6La2Ac/xxx_02a-00_agm2000132583',
'formula': 'Ac(LaI3)2',
'elements': ['Ac', 'La', 'I'],
'spg': 12,
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'stress': [[0.1974202, 0.0, 0.0],
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'energy_total': -35.31531581,
'total_mag': 0.0008977,
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'dos_ef': 4.4005027,
'energy_corrected': -35.315315,
'e_above_hull': 0.07119094000000001,
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'decomposition': ' LaI2 Ac AcI3 ',
'id': 'agm2000132583',
'atoms': {'lattice_mat': [[4.15665817, 0.0, 0.0],
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'elements': ['Ac', 'La', 'La', 'I', 'I', 'I', 'I', 'I', 'I'],
'abc': [4.15666, 12.681978, 19.86681],
'angles': [90.0, 90.0, 99.4322],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000139390',
'prototype_id': 'ABC4_3921_spg11',
'location': 'runs_ml_1/ternaries/ABC4/I/I4LaAc/xxx_02a-00_agm2000139390',
'formula': 'AcLaI4',
'elements': ['I', 'Ac', 'La'],
'spg': 11,
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'stress': [[0.16192973, 0.0, 0.0],
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'energy_total': -46.73980604,
'total_mag': 0.0204224,
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'dos_ef': 0.4583867,
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'e_above_hull': 0.050943144,
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'decomposition': ' LaI2 Ac AcI3 ',
'id': 'agm2000139390',
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'angles': [90.0, 90.0, 90.0],
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'props': ['', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000144861',
'prototype_id': 'ABC6_1025_spg149',
'location': 'runs_ml_1/ternaries/ABC6/I/I6LaAc/xxx_02a-00_agm2000144861',
'formula': 'AcLaI6',
'elements': ['Ac', 'La', 'I'],
'spg': 149,
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'stress': [[0.09084867, 1e-08, 0.0],
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'total_mag': -1.1900000000000001e-05,
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'dos_ef': 0.0,
'energy_corrected': -30.521185,
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'decomposition': ' LaI3 AcI3 ',
'id': 'agm2000144861',
'atoms': {'lattice_mat': [[8.3212783, 0.0, 0.0],
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'elements': ['Ac', 'La', 'I', 'I', 'I', 'I', 'I', 'I'],
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'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000122228',
'prototype_id': 'AB_3999_spg51',
'location': 'runs_ml_1/binaries/AB/Mg/MgAc/xxx_02a-00_agm2000122228',
'formula': 'AcMg',
'elements': ['Ac', 'Mg'],
'spg': 51,
'nsites': 4,
'stress': [[0.025489460000000002, 0.0, 0.0],
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'total_mag': -0.0384245,
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'dos_ef': 7.93384,
'energy_corrected': -9.606603,
'e_above_hull': 0.54074425,
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'decomposition': ' AcMg2 Ac ',
'id': 'agm2000122228',
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'elements': ['Ac', 'Ac', 'Mg', 'Mg'],
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'cartesian': False,
'props': ['', '', '', '']}},
{'mat_id': 'agm2000129569',
'prototype_id': 'AB5_879_spg157',
'location': 'runs_ml_1/binaries/AB5/Mg/Mg5Ac/xxx_02a-00_agm2000129569',
'formula': 'AcMg5',
'elements': ['Ac', 'Mg'],
'spg': 183,
'nsites': 6,
'stress': [[0.04318975, 0.0, 0.0],
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'total_mag': 0.4270459,
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'dos_ef': 7.5303173,
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'e_above_hull': 0.48788002,
'e_form': 0.39326465,
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'decomposition': ' Ac2Mg17 AcMg2 ',
'id': 'agm2000129569',
'atoms': {'lattice_mat': [[6.04923047, 1e-08, 0.0],
[-3.02461541, 5.23878679, 0.0],
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'elements': ['Ac', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'],
'abc': [6.04923, 6.049235, 17.69559],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000141883',
'prototype_id': 'ABC5_1405_spg51',
'location': 'runs_ml_1/ternaries/ABC5/Mg/MgBr5Ac/xxx_02a-00_agm2000141883',
'formula': 'AcMgBr5',
'elements': ['Ac', 'Mg', 'Br'],
'spg': 51,
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'stress': [[0.09849699, 0.0, 0.0],
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'energy_total': -52.99347143,
'total_mag': 1e-07,
'band_gap_ind': 3.5083,
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'dos_ef': 0.0,
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'e_above_hull': 0.043761745000000005,
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'decomposition': ' MgBr2 AcBr3 ',
'id': 'agm2000141883',
'atoms': {'lattice_mat': [[4.23207316, 0.0, 0.0],
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'elements': ['Ac',
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'Br',
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'Br'],
'abc': [4.23207, 16.16834, 19.87594],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000139671',
'prototype_id': 'ABC4_3921_spg11',
'location': 'runs_ml_1/ternaries/ABC4/Mg/MgI4Ac/xxx_02a-00_agm2000139671',
'formula': 'AcMgI4',
'elements': ['I', 'Ac', 'Mg'],
'spg': 11,
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'stress': [[0.042308820000000004, 0.0, 0.0],
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'energy_total': -38.01452257,
'total_mag': 2.007139,
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'decomposition': ' MgI2 Mg AcI3 ',
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{'mat_id': 'agm2000141931',
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'location': 'runs_ml_1/ternaries/ABC5/Mg/MgI5Ac/xxx_02a-00_agm2000141931',
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'decomposition': ' MgI2 AcI3 ',
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{'mat_id': 'agm2000141982',
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'decomposition': ' MnI2 AcI3 ',
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{'mat_id': 'agm2000122407',
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'location': 'runs_ml_1/binaries/AB/N/NAc/xxx_02a-00_agm2000122407',
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'decomposition': ' AcN ',
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{'mat_id': 'agm2000122358',
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'location': 'runs_ml_1/binaries/AB/Nd/NdAc/xxx_02a-00_agm2000122358',
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'decomposition': ' Ac Nd ',
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{'mat_id': 'agm2000124815',
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'location': 'runs_ml_1/binaries/AB2/Nd/Nd2Ac/xxx_02a-00_agm2000124815',
'formula': 'AcNd2',
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'decomposition': ' Ac Nd ',
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{'mat_id': 'agm2000127420',
'prototype_id': 'AB3_2451_spg25',
'location': 'runs_ml_1/binaries/AB3/Nd/Nd3Ac/xxx_02a-00_agm2000127420',
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'decomposition': ' Ac Nd ',
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{'mat_id': 'agm2000135025',
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'decomposition': ' NdI2 Nd AcI3 ',
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{'mat_id': 'agm2000138511',
'prototype_id': 'ABC4_3921_spg11',
'location': 'runs_ml_1/ternaries/ABC4/Br/Br4NdAc/xxx_02a-00_agm2000138511',
'formula': 'AcNdBr4',
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'spg': 11,
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'decomposition': ' NdBr2 Nd AcBr3 ',
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{'mat_id': 'agm2000141037',
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'location': 'runs_ml_1/ternaries/ABC5/Br/Br5NdAc/xxx_02a-00_agm2000141037',
'formula': 'AcNdBr5',
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'spg': 51,
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'decomposition': ' NdBr2 AcBr3 ',
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{'mat_id': 'agm2000142783',
'prototype_id': 'ABC6_1025_spg149',
'location': 'runs_ml_1/ternaries/ABC6/Br/Br6NdAc/xxx_02a-00_agm2000142783',
'formula': 'AcNdBr6',
'elements': ['Ac', 'Nd', 'Br'],
'spg': 149,
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'decomposition': ' NdBr3 AcBr3 ',
'id': 'agm2000142783',
'atoms': {'lattice_mat': [[7.86882853, 0.0, 0.0],
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'elements': ['Ac', 'Nd', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br'],
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'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000141433',
'prototype_id': 'ABC5_1397_spg51',
'location': 'runs_ml_1/ternaries/ABC5/Cl/Cl5NdAc/xxx_02a-00_agm2000141433',
'formula': 'AcNdCl5',
'elements': ['Ac', 'Nd', 'Cl'],
'spg': 51,
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'stress': [[-0.07163412, 0.0, 0.0],
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'total_mag': 0.7528385999999999,
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'dos_ef': 3.220971,
'energy_corrected': -66.45385,
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'decomposition': ' Nd2Cl3 NdCl3 AcCl3 ',
'id': 'agm2000141433',
'atoms': {'lattice_mat': [[3.92701674, -0.0, 0.0],
[-2e-08, 16.82821338, 0.0],
[0.0, 0.0, 20.23238655]],
'coords': [[0.0, 0.75, 0.52632035],
[1e-08, 0.25, 0.47367964],
[0.5, 0.0, 0.49999999],
[0.5, 0.5, 0.49999999],
[0.0, 0.92456553, 0.58041745],
[0.0, 0.42456553, 0.41958256],
[0.5, 0.84999207, 0.44057291],
[0.5, 0.34999207, 0.5594271],
[0.5, 0.15000793, 0.55942709],
[0.5, 0.65000792, 0.44057291],
[1.0, 0.07543447, 0.41958256],
[1.0, 0.57543447, 0.58041745],
[0.5, 0.75, 0.62930721],
[0.49999999, 0.25, 0.3706928]],
'elements': ['Ac',
'Ac',
'Nd',
'Nd',
'Cl',
'Cl',
'Cl',
'Cl',
'Cl',
'Cl',
'Cl',
'Cl',
'Cl',
'Cl'],
'abc': [3.92702, 16.82821, 20.23239],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000132605',
'prototype_id': 'AB2C6_3520_spg12',
'location': 'runs_ml_1/ternaries/AB2C6/I/I6Nd2Ac/xxx_02a-00_agm2000132605',
'formula': 'Ac(NdI3)2',
'elements': ['Ac', 'Nd', 'I'],
'spg': 12,
'nsites': 9,
'stress': [[0.15087537, 0.0, 0.0],
[0.0, 0.19037184000000001, -0.00203181],
[0.0, -0.00203179, -0.03247274]],
'energy_total': -34.26693082,
'total_mag': 0.0005777,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0,
'dos_ef': 4.6777277,
'energy_corrected': -34.26693,
'e_above_hull': 0.10202655000000001,
'e_form': -1.2580073999999999,
'e_phase_separation': 0.10202655000000001,
'decomposition': ' NdI2 Nd AcI3 ',
'id': 'agm2000132605',
'atoms': {'lattice_mat': [[4.10150769, 0.0, 0.0],
[-2.05075373, 12.40697538, 0.0],
[0.0, 0.0, 19.82172073]],
'coords': [[0.5, 0.0, 0.5],
[0.15799634, 0.31599268, 0.5238575999999999],
[0.84200367, 0.68400732, 0.47614239999999997],
[0.38716189, 0.77432378, 0.58873157],
[0.6128380999999999, 0.22567622, 0.41126843],
[0.25567441, 0.51134883, 0.41010894000000003],
[0.74432559, 0.48865118, 0.58989106],
[0.59096627, 0.18193254, 0.6216271999999999],
[0.40903373, 0.81806745, 0.3783728]],
'elements': ['Ac', 'Nd', 'Nd', 'I', 'I', 'I', 'I', 'I', 'I'],
'abc': [4.10151, 12.575322, 19.82172],
'angles': [90.0, 90.0, 99.3856],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000139404',
'prototype_id': 'ABC4_3921_spg11',
'location': 'runs_ml_1/ternaries/ABC4/I/I4NdAc/xxx_02a-00_agm2000139404',
'formula': 'AcNdI4',
'elements': ['I', 'Ac', 'Nd'],
'spg': 11,
'nsites': 12,
'stress': [[0.19860159, 0.0, 0.0],
[0.0, 0.18459971, 0.01017079],
[0.0, 0.01017095, 0.00014061]],
'energy_total': -45.87977076,
'total_mag': 3.8743615,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0328,
'dos_ef': 2.799476,
'energy_corrected': -45.879772,
'e_above_hull': 0.06723214,
'e_form': -1.310518,
'e_phase_separation': 0.06723214,
'decomposition': ' NdI2 Nd AcI3 ',
'id': 'agm2000139404',
'atoms': {'lattice_mat': [[4.30720999, 0.0, 0.0],
[0.0, 15.51792265, 0.0],
[0.0, 0.0, 19.78623334]],
'coords': [[0.75, 0.6979376700000001, 0.38390672000000003],
[0.75000001, 0.53885172, 0.5895511800000001],
[0.25, 0.30206232, 0.61609329],
[0.25, 0.96283818, 0.40393947],
[0.7499999900000001, 0.21892439, 0.37905143],
[0.25, 0.78107562, 0.62094857],
[0.75, 0.03716182, 0.59606053],
[0.25, 0.46114829, 0.41044883],
[0.25, 0.14915032, 0.49692923],
[0.7499999900000001, 0.85084968, 0.50307078],
[0.25, 0.64100251, 0.49800428],
[0.75, 0.35899748, 0.5019956999999999]],
'elements': ['I',
'I',
'I',
'I',
'I',
'I',
'I',
'I',
'Ac',
'Ac',
'Nd',
'Nd'],
'abc': [4.30721, 15.51792, 19.78623],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000144880',
'prototype_id': 'ABC6_1025_spg149',
'location': 'runs_ml_1/ternaries/ABC6/I/I6NdAc/xxx_02a-00_agm2000144880',
'formula': 'AcNdI6',
'elements': ['Ac', 'Nd', 'I'],
'spg': 149,
'nsites': 8,
'stress': [[0.11962453, 0.0, 0.0],
[0.0, 0.11962453, 0.0],
[0.0, 0.0, 0.03428067]],
'energy_total': -29.96564131,
'total_mag': -7.910000000000001e-05,
'band_gap_ind': 3.4253,
'band_gap_dir': 3.4369,
'dos_ef': 0.0,
'energy_corrected': -29.965641,
'e_above_hull': 0.021839505000000002,
'e_form': -1.4735763,
'e_phase_separation': 0.021839505000000002,
'decomposition': ' NdI3 AcI3 ',
'id': 'agm2000144880',
'atoms': {'lattice_mat': [[8.22152475, -0.0, 0.0],
[-4.1107622, 7.12004929, 0.0],
[0.0, 0.0, 18.69546036]],
'coords': [[0.33333334000000003, 0.66666667, 0.50000001],
[0.0, 1e-08, 0.50000002],
[0.29683859, 0.97647609, 0.5988330900000001],
[0.6796375, 0.7031613999999999, 0.5988330900000001],
[0.023523910000000002, 0.32036249, 0.5988330900000001],
[0.29683859, 0.32036248, 0.4011669],
[0.02352388, 0.70316137, 0.4011669],
[0.6796375, 0.97647611, 0.4011669]],
'elements': ['Ac', 'Nd', 'I', 'I', 'I', 'I', 'I', 'I'],
'abc': [8.22152, 8.221524, 18.69546],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000122370',
'prototype_id': 'AB_3960_spg59',
'location': 'runs_ml_1/binaries/AB/Ni/NiAc/xxx_02a-00_agm2000122370',
'formula': 'AcNi',
'elements': ['Ni', 'Ac'],
'spg': 51,
'nsites': 4,
'stress': [[-1.2659209, 0.0, 0.0],
[0.0, -1.191689, -0.03249882],
[0.0, -0.03249888, -2.064108]],
'energy_total': -19.87875055,
'total_mag': 4e-07,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0008,
'dos_ef': 4.0706673,
'energy_corrected': -19.87875,
'e_above_hull': 0.23032756000000001,
'e_form': -0.024805509,
'e_phase_separation': 0.21363196,
'decomposition': ' AcNi ',
'id': 'agm2000122370',
'atoms': {'lattice_mat': [[3.9622344099999998, 0.0, 0.0],
[0.0, 4.04520106, 0.0],
[0.0, 0.0, 18.44871539]],
'coords': [[0.5, 0.54870145, 0.46319216],
[0.5, 0.04885768, 0.53680784],
[0.0, 0.048506350000000004, 0.40653237000000003],
[0.0, 0.54905277, 0.59346763]],
'elements': ['Ni', 'Ni', 'Ac', 'Ac'],
'abc': [3.96223, 4.0452, 18.44872],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '']}},
{'mat_id': 'agm2000142047',
'prototype_id': 'ABC5_1397_spg51',
'location': 'runs_ml_1/ternaries/ABC5/Ni/NiBr5Ac/xxx_02a-00_agm2000142047',
'formula': 'AcNiBr5',
'elements': ['Ac', 'Ni', 'Br'],
'spg': 51,
'nsites': 14,
'stress': [[-0.17206673, 0.0, 0.0],
[0.0, -0.21578677000000002, 0.0],
[0.0, 0.0, -0.48232192]],
'energy_total': -54.048811,
'total_mag': 3.953836,
'band_gap_ind': 0.7345,
'band_gap_dir': 0.7714000000000001,
'dos_ef': -0.15309899999999999,
'energy_corrected': -54.048813,
'e_above_hull': 0.075150244,
'e_form': -1.2528945,
'e_phase_separation': 0.075150244,
'decomposition': ' NiBr2 AcBr3 ',
'id': 'agm2000142047',
'atoms': {'lattice_mat': [[4.12971219, -0.0, 0.0],
[1e-07, 15.66602161, 0.0],
[0.0, 0.0, 20.17686882]],
'coords': [[0.0, 0.75, 0.5196199300000001],
[0.0, 0.25, 0.48038007],
[0.5, 0.0, 0.5],
[0.5, 0.5, 0.5],
[0.0, 0.94430979, 0.57177029],
[0.0, 0.44430979, 0.42822971],
[0.5, 0.86175048, 0.43631991000000003],
[0.5, 0.36175048, 0.56368009],
[0.5, 0.13824952000000001, 0.56368009],
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[1.0, 0.55569021, 0.57177029],
[0.49999999, 0.75, 0.62828722],
[0.5, 0.25, 0.37171278]],
'elements': ['Ac',
'Ac',
'Ni',
'Ni',
'Br',
'Br',
'Br',
'Br',
'Br',
'Br',
'Br',
'Br',
'Br',
'Br'],
'abc': [4.12971, 15.66602, 20.17687],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000145490',
'prototype_id': 'ABC6_1025_spg149',
'location': 'runs_ml_1/ternaries/ABC6/Ni/NiBr6Ac/xxx_02a-00_agm2000145490',
'formula': 'AcNiBr6',
'elements': ['Ac', 'Ni', 'Br'],
'spg': 149,
'nsites': 8,
'stress': [[-0.23430295, 2e-08, 0.0],
[2e-08, -0.23430294000000002, 0.0],
[0.0, 0.0, -0.39926267]],
'energy_total': -28.27681089,
'total_mag': 1.0003486,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0001,
'dos_ef': 7.26476,
'energy_corrected': -28.276812,
'e_above_hull': 0.11831529,
'e_form': -1.0437238,
'e_phase_separation': 0.11831529,
'decomposition': ' NiBr2 Br AcBr3 ',
'id': 'agm2000145490',
'atoms': {'lattice_mat': [[7.21516801, -1e-08, 0.0],
[-3.60758461, 6.24851846, 0.0],
[0.0, 0.0, 18.00513047]],
'coords': [[0.9999999900000001, 0.9999999900000001, 0.50000001],
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[0.054137410000000004, 0.66204682, 0.41654793],
[0.60790941, 0.9458625700000001, 0.41654793]],
'elements': ['Ac', 'Ni', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br'],
'abc': [7.21517, 7.215167, 18.00513],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000142075',
'prototype_id': 'ABC5_1397_spg51',
'location': 'runs_ml_1/ternaries/ABC5/Ni/NiI5Ac/xxx_02a-00_agm2000142075',
'formula': 'AcNiI5',
'elements': ['Ac', 'Ni', 'I'],
'spg': 51,
'nsites': 14,
'stress': [[-0.12884042, 0.0, 0.0],
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'energy_total': -47.706166089999996,
'total_mag': 4.0041842,
'band_gap_ind': 0.38280000000000003,
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'dos_ef': -0.12572,
'energy_corrected': -47.706165,
'e_above_hull': 0.045315858,
'e_form': -0.8875263,
'e_phase_separation': 0.045315858,
'decomposition': ' NiI2 AcI3 ',
'id': 'agm2000142075',
'atoms': {'lattice_mat': [[4.33929137, -0.0, 0.0],
[2.7e-07, 16.93446587, 0.0],
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'coords': [[0.0, 0.7499999900000001, 0.51807298],
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[0.0, 0.057508199999999995, 0.42423185],
[2e-08, 0.5575082100000001, 0.57576816],
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'elements': ['Ac',
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'Ni',
'I',
'I',
'I',
'I',
'I',
'I',
'I',
'I',
'I',
'I'],
'abc': [4.33929, 16.93447, 20.598],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000145535',
'prototype_id': 'ABC6_1025_spg149',
'location': 'runs_ml_1/ternaries/ABC6/Ni/NiI6Ac/xxx_02a-00_agm2000145535',
'formula': 'AcNiI6',
'elements': ['Ac', 'Ni', 'I'],
'spg': 149,
'nsites': 8,
'stress': [[-0.19860825000000001, -1e-08, 0.0],
[-1e-08, -0.19860819999999998, 0.0],
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'energy_total': -24.76806088,
'total_mag': 1.004224,
'band_gap_ind': 0.0,
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'dos_ef': 7.0582004,
'energy_corrected': -24.76806,
'e_above_hull': 0.11904502,
'e_form': -0.6971918300000001,
'e_phase_separation': 0.11904502,
'decomposition': ' NiI2 I AcI3 ',
'id': 'agm2000145535',
'atoms': {'lattice_mat': [[7.75530253, 1e-08, 0.0],
[-3.87765094, 6.7162881500000005, 0.0],
[0.0, 0.0, 18.26876286]],
'coords': [[0.0, 0.99999998, 0.50000001],
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[0.05143592, 0.66279394, 0.41053683],
[0.61135803, 0.94856407, 0.41053683]],
'elements': ['Ac', 'Ni', 'I', 'I', 'I', 'I', 'I', 'I'],
'abc': [7.7553, 7.755303, 18.26876],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000142520',
'prototype_id': 'ABC6_1021_spg149',
'location': 'runs_ml_1/ternaries/ABC6/Br/Br6AcNp/xxx_02a-00_agm2000142520',
'formula': 'AcNpBr6',
'elements': ['Ac', 'Np', 'Br'],
'spg': 149,
'nsites': 8,
'stress': [[0.24591568, -1e-08, 0.0],
[-1e-08, 0.2459157, 0.0],
[0.0, 0.0, -0.09749688000000001]],
'energy_total': -40.26611637,
'total_mag': 4.000001,
'band_gap_ind': 0.0207,
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'dos_ef': 9.20603,
'energy_corrected': -40.266117,
'e_above_hull': 0.054628972000000005,
'e_form': -1.6474612,
'e_phase_separation': 0.054628972000000005,
'decomposition': ' NpBr3 AcBr3 ',
'id': 'agm2000142520',
'atoms': {'lattice_mat': [[7.82184351, -1e-08, 0.0],
[-3.91092207, 6.77391525, 0.0],
[0.0, 0.0, 18.32143219]],
'coords': [[0.99999998, 0.9999999900000001, 0.50000001],
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'elements': ['Ac', 'Np', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br'],
'abc': [7.82184, 7.821847, 18.32143],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000144753',
'prototype_id': 'ABC6_1025_spg149',
'location': 'runs_ml_1/ternaries/ABC6/I/I6AcNp/xxx_02a-00_agm2000144753',
'formula': 'AcNpI6',
'elements': ['Ac', 'Np', 'I'],
'spg': 149,
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'stress': [[0.271292, -4e-08, 0.0],
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'energy_total': -35.87469063,
'total_mag': 4.0000005,
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'dos_ef': 5.3169494,
'energy_corrected': -35.87469,
'e_above_hull': 0.03304784,
'e_form': -1.1905947,
'e_phase_separation': 0.03304784,
'decomposition': ' NpI3 AcI3 ',
'id': 'agm2000144753',
'atoms': {'lattice_mat': [[8.22667657, -2e-08, 0.0],
[-4.11333931, 7.1245125, 0.0],
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'elements': ['Ac', 'Np', 'I', 'I', 'I', 'I', 'I', 'I'],
'abc': [8.22668, 8.226677, 18.60507],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000122441',
'prototype_id': 'AB_3811_spg123',
'location': 'runs_ml_1/binaries/AB/O/OAc/xxx_02a-00_agm2000122441',
'formula': 'AcO',
'elements': ['Ac', 'O'],
'spg': 123,
'nsites': 12,
'stress': [[0.08176459, 0.0, 0.0],
[0.0, 0.05477619, 0.0],
[0.0, 0.0, -0.63243043]],
'energy_total': -83.42370727,
'total_mag': 2.9400000000000003e-05,
'band_gap_ind': 0.0,
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'dos_ef': 4.842975,
'energy_corrected': -87.63744,
'e_above_hull': 0.35137665,
'e_form': -2.7697995,
'e_phase_separation': 0.35137665,
'decomposition': ' Ac2O3 Ac ',
'id': 'agm2000122441',
'atoms': {'lattice_mat': [[3.72414493, 0.0, 0.0],
[0.0, 7.44884716, 0.0],
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'elements': ['Ac',
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'Ac',
'Ac',
'Ac',
'Ac',
'O',
'O',
'O',
'O',
'O',
'O'],
'abc': [3.72414, 7.44885, 20.44779],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000122478',
'prototype_id': 'AB_3960_spg59',
'location': 'runs_ml_1/binaries/AB/Os/OsAc/xxx_02a-00_agm2000122478',
'formula': 'AcOs',
'elements': ['Ac', 'Os'],
'spg': 51,
'nsites': 4,
'stress': [[1.2755722, 0.0, 0.0],
[0.0, 1.2301128, 0.0],
[0.0, 0.0, -0.18552022]],
'energy_total': -29.60255958,
'total_mag': -2e-07,
'band_gap_ind': 0.0,
'band_gap_dir': 0.132,
'dos_ef': 2.669235,
'energy_corrected': -29.60256,
'e_above_hull': 0.30633268,
'e_form': 0.2684526,
'e_phase_separation': 0.30633268,
'decomposition': ' Ac5Os2 Os ',
'id': 'agm2000122478',
'atoms': {'lattice_mat': [[4.35509495, 0.0, 0.0],
[0.0, 4.43433586, 0.0],
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[0.5, 0.06888615000000001, 0.52519751]],
'elements': ['Ac', 'Ac', 'Os', 'Os'],
'abc': [4.35509, 4.43434, 18.38405],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '']}},
{'mat_id': 'agm2000122529',
'prototype_id': 'AB_3811_spg123',
'location': 'runs_ml_1/binaries/AB/P/PAc/xxx_02a-00_agm2000122529',
'formula': 'AcP',
'elements': ['P', 'Ac'],
'spg': 123,
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'stress': [[0.09203302000000001, 0.0, 0.0],
[0.0, 0.11710624, 0.0],
[0.0, 0.0, -0.11081819999999999]],
'energy_total': -72.02337059,
'total_mag': 0.0,
'band_gap_ind': 0.0292,
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'dos_ef': 0.8601715999999999,
'energy_corrected': -72.02337,
'e_above_hull': 0.22483622,
'e_form': -1.2427937,
'e_phase_separation': -0.913542,
'decomposition': ' AcP ',
'id': 'agm2000122529',
'atoms': {'lattice_mat': [[4.39526148, 0.0, 0.0],
[0.0, 8.79127214, 0.0],
[0.0, 0.0, 21.19746807]],
'coords': [[1.4610000000000002e-05, 0.54949347, 0.6461841500000001],
[0.9999853999999999, 0.04949346, 0.35381584],
[0.9999854100000001, 0.04949346, 0.64618416],
[1.46e-05, 0.54949347, 0.35381584],
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[0.00017895, 0.04966758, 0.5],
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'elements': ['P',
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'P',
'P',
'P',
'P',
'Ac',
'Ac',
'Ac',
'Ac',
'Ac',
'Ac'],
'abc': [4.39526, 8.79127, 21.19747],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000142521',
'prototype_id': 'ABC6_1021_spg149',
'location': 'runs_ml_1/ternaries/ABC6/Br/Br6AcPa/xxx_02a-00_agm2000142521',
'formula': 'AcPaBr6',
'elements': ['Ac', 'Pa', 'Br'],
'spg': 149,
'nsites': 8,
'stress': [[0.1578157, 4e-08, 0.0],
[4e-08, 0.15781565, 0.0],
[0.0, 0.0, 0.0109634]],
'energy_total': -36.49292899,
'total_mag': 2.0002,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0,
'dos_ef': 10.572566,
'energy_corrected': -36.492928,
'e_above_hull': 0.09928222,
'e_form': -1.6064153,
'e_phase_separation': 0.09928222,
'decomposition': ' PaBr2 PaBr4 AcBr3 ',
'id': 'agm2000142521',
'atoms': {'lattice_mat': [[7.81925162, -1e-08, 0.0],
[-3.90962422, 6.7716698, 0.0],
[0.0, 0.0, 18.38924503]],
'coords': [[0.99999998, 0.9999999900000001, 0.50000001],
[0.33333333, 0.66666667, 0.50000001],
[0.30200443, 0.95595357, 0.59215291],
[0.65394917, 0.6979955800000001, 0.59215291],
[0.04404642, 0.34605083000000003, 0.59215291],
[0.30200444, 0.34605086, 0.40784708000000003],
[0.04404641, 0.69799554, 0.40784708000000003],
[0.65394914, 0.95595359, 0.40784708000000003]],
'elements': ['Ac', 'Pa', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br'],
'abc': [7.81925, 7.819248, 18.38925],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000144754',
'prototype_id': 'ABC6_1025_spg149',
'location': 'runs_ml_1/ternaries/ABC6/I/I6AcPa/xxx_02a-00_agm2000144754',
'formula': 'AcPaI6',
'elements': ['Ac', 'Pa', 'I'],
'spg': 149,
'nsites': 8,
'stress': [[0.14039838, 1e-08, 0.0],
[1e-08, 0.14039841, 0.0],
[0.0, 0.0, 0.03294435]],
'energy_total': -32.11459478,
'total_mag': 2.0009756,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0,
'dos_ef': 10.495828,
'energy_corrected': -32.114594,
'e_above_hull': 0.07975009,
'e_form': -1.1511852,
'e_phase_separation': 0.07975009,
'decomposition': ' PaI3 AcI3 ',
'id': 'agm2000144754',
'atoms': {'lattice_mat': [[8.13515521, -1e-08, 0.0],
[-4.06757699, 7.04525151, 0.0],
[0.0, 0.0, 18.71668081]],
'coords': [[1e-08, 0.9999999900000001, 0.50000001],
[0.33333332, 0.66666664, 0.50000002],
[0.31757165, 0.9707028600000001, 0.59928792],
[0.65313119, 0.68242833, 0.59928792],
[0.02929715, 0.34686881, 0.59928792],
[0.3175717, 0.34686881, 0.40071207000000003],
[0.0292971, 0.6824283, 0.40071207000000003],
[0.65313119, 0.97070289, 0.40071207000000003]],
'elements': ['Ac', 'Pa', 'I', 'I', 'I', 'I', 'I', 'I'],
'abc': [8.13516, 8.135155, 18.71668],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000122483',
'prototype_id': 'AB_4423_spg47',
'location': 'runs_ml_1/binaries/AB/Pb/PbAc/xxx_02a-00_agm2000122483',
'formula': 'AcPb',
'elements': ['Pb', 'Ac'],
'spg': 47,
'nsites': 12,
'stress': [[1.0252088, 0.0, 0.0],
[0.0, 1.1251936, 0.0],
[0.0, 0.0, -0.19921748]],
'energy_total': -49.78560379,
'total_mag': 0.0009013,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0002,
'dos_ef': 9.347283000000001,
'energy_corrected': -49.785603,
'e_above_hull': 0.30466685,
'e_form': -0.24041404,
'e_phase_separation': 0.30466685,
'decomposition': ' Ac3Pb4 Ac4Pb3 ',
'id': 'agm2000122483',
'atoms': {'lattice_mat': [[4.82974884, 0.0, 0.0],
[0.0, 9.730882919999999, 0.0],
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'coords': [[0.5000142, 0.79958803, 0.62634492],
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[2.44e-06, 0.04954365, 0.35068335],
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[1.836e-05, 0.79955562, 0.5]],
'elements': ['Pb',
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'Pb',
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'Pb',
'Ac',
'Ac',
'Ac',
'Ac',
'Ac',
'Ac'],
'abc': [4.82975, 9.73088, 21.38682],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000141050',
'prototype_id': 'ABC5_1397_spg51',
'location': 'runs_ml_1/ternaries/ABC5/Br/Br5PbAc/xxx_02a-00_agm2000141050',
'formula': 'AcPbBr5',
'elements': ['Ac', 'Pb', 'Br'],
'spg': 51,
'nsites': 14,
'stress': [[0.25476015, 0.0, 0.0],
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[0.0, 0.0, -0.0322411]],
'energy_total': -54.00769369,
'total_mag': -7e-07,
'band_gap_ind': 2.9012000000000002,
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'dos_ef': 0.0,
'energy_corrected': -54.007694,
'e_above_hull': 0.028452924,
'e_form': -1.5460992,
'e_phase_separation': 0.028452924,
'decomposition': ' PbBr2 AcBr3 ',
'id': 'agm2000141050',
'atoms': {'lattice_mat': [[4.47817687, 0.0, 0.0],
[1.6e-07, 17.57387311, 0.0],
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'elements': ['Ac',
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'Br',
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'Br'],
'abc': [4.47818, 17.57387, 19.33228],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000141777',
'prototype_id': 'ABC5_1397_spg51',
'location': 'runs_ml_1/ternaries/ABC5/I/I5PbAc/xxx_02a-00_agm2000141777',
'formula': 'AcPbI5',
'elements': ['Ac', 'Pb', 'I'],
'spg': 51,
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'stress': [[0.23347442000000002, 0.0, 0.0],
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'energy_total': -47.35871376,
'total_mag': 1e-07,
'band_gap_ind': 2.3959,
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'dos_ef': 0.0,
'energy_corrected': -47.358715,
'e_above_hull': 0.016887078,
'e_form': -1.15885,
'e_phase_separation': 0.016887078,
'decomposition': ' PbI2 AcI3 ',
'id': 'agm2000141777',
'atoms': {'lattice_mat': [[4.66218264, -0.0, 0.0],
[3.5e-07, 18.76877737, 0.0],
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'elements': ['Ac',
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'I',
'I',
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'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000122486',
'prototype_id': 'AB_3939_spg123',
'location': 'runs_ml_1/binaries/AB/Pd/PdAc/xxx_02a-00_agm2000122486',
'formula': 'AcPd',
'elements': ['Ac', 'Pd'],
'spg': 123,
'nsites': 6,
'stress': [[0.8102356, 0.0, 0.0],
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'energy_total': -31.19117473,
'total_mag': 0.0,
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'dos_ef': 3.5113745,
'energy_corrected': -31.191175,
'e_above_hull': 0.2676379,
'e_form': -0.5478945,
'e_phase_separation': 0.18692943,
'decomposition': ' AcPd ',
'id': 'agm2000122486',
'atoms': {'lattice_mat': [[4.37183653, 0.0, 0.0],
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'elements': ['Ac', 'Ac', 'Ac', 'Pd', 'Pd', 'Pd'],
'abc': [4.37184, 4.37184, 21.16153],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000125052',
'prototype_id': 'AB2_5956_spg123',
'location': 'runs_ml_1/binaries/AB2/Pd/Pd2Ac/xxx_02a-00_agm2000125052',
'formula': 'AcPd2',
'elements': ['Ac', 'Pd'],
'spg': 129,
'nsites': 6,
'stress': [[1.1480368, 0.0, 0.0],
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'energy_total': -32.0448561,
'total_mag': 0.0005947999999999999,
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'dos_ef': 7.330716,
'energy_corrected': -32.044857,
'e_above_hull': 0.2628928,
'e_form': -0.509442,
'e_phase_separation': 0.2628928,
'decomposition': ' AcPd3 Ac3Pd5 ',
'id': 'agm2000125052',
'atoms': {'lattice_mat': [[4.26538044, 0.0, 0.0],
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'elements': ['Ac', 'Ac', 'Pd', 'Pd', 'Pd', 'Pd'],
'abc': [4.26538, 4.26538, 19.70713],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000142108',
'prototype_id': 'ABC5_1397_spg51',
'location': 'runs_ml_1/ternaries/ABC5/Pd/PdI5Ac/xxx_02a-00_agm2000142108',
'formula': 'AcPdI5',
'elements': ['Ac', 'Pd', 'I'],
'spg': 51,
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'stress': [[0.16125774, 0.0, 0.0],
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[0.0, 0.0, -0.00803618]],
'energy_total': -46.75723739,
'total_mag': 2.9792300000000003,
'band_gap_ind': 0.08270000000000001,
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'dos_ef': 6.3495564,
'energy_corrected': -46.757236,
'e_above_hull': 0.08955696,
'e_form': -0.9038164,
'e_phase_separation': 0.08955696,
'decomposition': ' PdI2 AcI3 ',
'id': 'agm2000142108',
'atoms': {'lattice_mat': [[4.42439957, 0.0, 0.0],
[-3.2999999999999996e-07, 17.10328653, 0.0],
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'elements': ['Ac',
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'I',
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'I',
'I',
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'abc': [4.4244, 17.10329, 20.53746],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000122515',
'prototype_id': 'AB_3658_spg183',
'location': 'runs_ml_1/binaries/AB/Pm/PmAc/xxx_02a-00_agm2000122515',
'formula': 'AcPm',
'elements': ['Ac', 'Pm'],
'spg': 187,
'nsites': 4,
'stress': [[0.23072343, 0.0, 0.0],
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'energy_total': -11.20905795,
'total_mag': 2.1301615,
'band_gap_ind': 0.0,
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'dos_ef': 5.537381,
'energy_corrected': -11.209058,
'e_above_hull': 1.6272631,
'e_form': 1.6272631,
'e_phase_separation': 1.6272631,
'decomposition': ' Ac Pm ',
'id': 'agm2000122515',
'atoms': {'lattice_mat': [[5.73095395, -0.0, 0.0],
[-2.86547697, 4.96315171, 0.0],
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'coords': [[0.66666667, 0.33333333, 0.6015264100000001],
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'elements': ['Ac', 'Ac', 'Pm', 'Pm'],
'abc': [5.73095, 5.730954, 18.82182],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '']}},
{'mat_id': 'agm2000125107',
'prototype_id': 'AB2_3697_spg129',
'location': 'runs_ml_1/binaries/AB2/Pm/Pm2Ac/xxx_02a-00_agm2000125107',
'formula': 'AcPm2',
'elements': ['Ac', 'Pm'],
'spg': 90,
'nsites': 6,
'stress': [[0.27614337, 0.0, 0.0],
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'energy_total': -20.7039143,
'total_mag': 0.0001905,
'band_gap_ind': 0.0,
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'dos_ef': 11.740655,
'energy_corrected': -20.703915,
'e_above_hull': 1.0859056,
'e_form': 1.0859056,
'e_phase_separation': 1.0859056,
'decomposition': ' Ac Pm ',
'id': 'agm2000125107',
'atoms': {'lattice_mat': [[6.3439324, 0.0, 0.0],
[0.0, 6.3439324, 0.0],
[0.0, 0.0, 20.7097922]],
'coords': [[0.0, 0.5, 0.36214753],
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'elements': ['Ac', 'Ac', 'Pm', 'Pm', 'Pm', 'Pm'],
'abc': [6.34393, 6.34393, 20.70979],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000127615',
'prototype_id': 'AB3_2414_spg38',
'location': 'runs_ml_1/binaries/AB3/Pm/Pm3Ac/xxx_02a-00_agm2000127615',
'formula': 'AcPm3',
'elements': ['Ac', 'Pm'],
'spg': 8,
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'stress': [[0.46753246, 1e-08, -0.03645785],
[1e-08, 0.46616566000000004, 0.0],
[-0.03645784, 0.0, -0.09810471]],
'energy_total': -31.40246705,
'total_mag': 1.2e-06,
'band_gap_ind': 0.0,
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'dos_ef': 12.448447999999999,
'energy_corrected': -31.402468,
'e_above_hull': 0.6647647600000001,
'e_form': 0.6647647600000001,
'e_phase_separation': 0.6647647600000001,
'decomposition': ' Ac Pm ',
'id': 'agm2000127615',
'atoms': {'lattice_mat': [[12.01956812, -3.2e-07, 0.0],
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'elements': ['Ac', 'Ac', 'Pm', 'Pm', 'Pm', 'Pm', 'Pm', 'Pm'],
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'angles': [90.0, 90.0, 90.0],
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'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000138536',
'prototype_id': 'ABC4_3921_spg11',
'location': 'runs_ml_1/ternaries/ABC4/Br/Br4PmAc/xxx_02a-00_agm2000138536',
'formula': 'AcPmBr4',
'elements': ['Ac', 'Br', 'Pm'],
'spg': 11,
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'total_mag': 3.7e-06,
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'dos_ef': 4.939343,
'energy_corrected': -51.06006,
'e_above_hull': 0.14093049,
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'decomposition': ' PmBr2 Pm AcBr3 ',
'id': 'agm2000138536',
'atoms': {'lattice_mat': [[4.07197036, 0.0, 0.0],
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'angles': [90.0, 90.0, 90.0],
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{'mat_id': 'agm2000141069',
'prototype_id': 'ABC5_1397_spg51',
'location': 'runs_ml_1/ternaries/ABC5/Br/Br5PmAc/xxx_02a-00_agm2000141069',
'formula': 'AcPmBr5',
'elements': ['Ac', 'Pm', 'Br'],
'spg': 51,
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'total_mag': 0.5296841,
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'energy_corrected': -59.794476,
'e_above_hull': 0.099630885,
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'e_phase_separation': 0.099630885,
'decomposition': ' PmBr2 AcBr3 ',
'id': 'agm2000141069',
'atoms': {'lattice_mat': [[4.02962402, 0.0, 0.0],
[3.5e-07, 17.42201508, 0.0],
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'elements': ['Ac',
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'Br',
'Br',
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'abc': [4.02962, 17.42202, 20.60054],
'angles': [90.0, 90.0, 90.0],
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'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000142848',
'prototype_id': 'ABC6_1025_spg149',
'location': 'runs_ml_1/ternaries/ABC6/Br/Br6PmAc/xxx_02a-00_agm2000142848',
'formula': 'AcPmBr6',
'elements': ['Ac', 'Pm', 'Br'],
'spg': 149,
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'stress': [[0.13557777000000001, 0.0, 0.0],
[0.0, 0.13557778, 0.0],
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'total_mag': -5.650000000000001e-05,
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'decomposition': ' PmBr3 AcBr3 ',
'id': 'agm2000142848',
'atoms': {'lattice_mat': [[7.81279803, -0.0, 0.0],
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'elements': ['Ac', 'Pm', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br'],
'abc': [7.8128, 7.812797, 18.35169],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000141485',
'prototype_id': 'ABC5_1397_spg51',
'location': 'runs_ml_1/ternaries/ABC5/Cl/Cl5PmAc/xxx_02a-00_agm2000141485',
'formula': 'AcPmCl5',
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'spg': 51,
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'total_mag': 0.7518703,
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'dos_ef': 2.8048344,
'energy_corrected': -66.42734,
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'decomposition': ' Pm2Cl3 PmCl3 AcCl3 ',
'id': 'agm2000141485',
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'elements': ['Ac',
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{'mat_id': 'agm2000132630',
'prototype_id': 'AB2C6_3520_spg12',
'location': 'runs_ml_1/ternaries/AB2C6/I/I6Pm2Ac/xxx_02a-00_agm2000132630',
'formula': 'Ac(PmI3)2',
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'total_mag': -3.51e-05,
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'decomposition': ' PmI2 Pm AcI3 ',
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'elements': ['Ac', 'Pm', 'Pm', 'I', 'I', 'I', 'I', 'I', 'I'],
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'angles': [90.0, 90.0, 99.4365],
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'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000139417',
'prototype_id': 'ABC4_3921_spg11',
'location': 'runs_ml_1/ternaries/ABC4/I/I4PmAc/xxx_02a-00_agm2000139417',
'formula': 'AcPmI4',
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'dos_ef': 2.9513774,
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'decomposition': ' PmI2 Pm AcI3 ',
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'angles': [90.0, 90.0, 90.0],
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'props': ['', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000141784',
'prototype_id': 'ABC5_1397_spg51',
'location': 'runs_ml_1/ternaries/ABC5/I/I5PmAc/xxx_02a-00_agm2000141784',
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'dos_ef': 5.05341,
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'decomposition': ' PmI2 AcI3 ',
'id': 'agm2000141784',
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{'mat_id': 'agm2000144906',
'prototype_id': 'ABC6_1025_spg149',
'location': 'runs_ml_1/ternaries/ABC6/I/I6PmAc/xxx_02a-00_agm2000144906',
'formula': 'AcPmI6',
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'decomposition': ' PmI3 AcI3 ',
'id': 'agm2000144906',
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'elements': ['Ac', 'Pm', 'I', 'I', 'I', 'I', 'I', 'I'],
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'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000122555',
'prototype_id': 'AB_3658_spg183',
'location': 'runs_ml_1/binaries/AB/Pr/PrAc/xxx_02a-00_agm2000122555',
'formula': 'AcPr',
'elements': ['Pr', 'Ac'],
'spg': 187,
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'stress': [[0.1914609, 0.0, 0.0],
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'total_mag': 2.0138814,
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'dos_ef': 6.191813,
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'decomposition': ' Ac Pr ',
'id': 'agm2000122555',
'atoms': {'lattice_mat': [[5.75275431, -0.0, 0.0],
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'elements': ['Pr', 'Pr', 'Ac', 'Ac'],
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'cartesian': False,
'props': ['', '', '', '']}},
{'mat_id': 'agm2000125174',
'prototype_id': 'AB2_3697_spg129',
'location': 'runs_ml_1/binaries/AB2/Pr/Pr2Ac/xxx_02a-00_agm2000125174',
'formula': 'AcPr2',
'elements': ['Pr', 'Ac'],
'spg': 90,
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'stress': [[0.26503825000000003, 0.0, 0.0],
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'energy_total': -20.90435381,
'total_mag': 1.45e-05,
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'dos_ef': 11.950287,
'energy_corrected': -20.904354,
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'e_phase_separation': 1.0717508,
'decomposition': ' Ac Pr ',
'id': 'agm2000125174',
'atoms': {'lattice_mat': [[6.4470822, 0.0, 0.0],
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'elements': ['Pr', 'Pr', 'Pr', 'Pr', 'Ac', 'Ac'],
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'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000127653',
'prototype_id': 'AB3_2451_spg25',
'location': 'runs_ml_1/binaries/AB3/Pr/Pr3Ac/xxx_02a-00_agm2000127653',
'formula': 'AcPr3',
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'spg': 7,
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'stress': [[0.45071393, -5e-08, -0.02270358],
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'decomposition': ' Ac Pr ',
'id': 'agm2000127653',
'atoms': {'lattice_mat': [[6.47505204, 2e-08, 0.0],
[-1.07e-06, 7.46583913, 0.0],
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[0.35471909, 0.61526378, 0.57604219],
[0.03011238, 0.12608233, 0.429706],
[0.53011238, 0.87391768, 0.429706]],
'elements': ['Ac', 'Ac', 'Pr', 'Pr', 'Pr', 'Pr', 'Pr', 'Pr'],
'abc': [6.47505, 7.46584, 18.0587],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000135040',
'prototype_id': 'AB3C8_468_spg6',
'location': 'runs_ml_1/ternaries/AB3C8/I/I8Pr3Ac/xxx_02a-00_agm2000135040',
'formula': 'AcPr3I8',
'elements': ['Ac', 'Pr', 'I'],
'spg': 25,
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'stress': [[0.20949161, 0.0, -3.7550000000000005e-05],
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[-3.7560000000000006e-05, 0.0, -0.03360664]],
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'total_mag': 4.0296073,
'band_gap_ind': 0.3191,
'band_gap_dir': 0.392,
'dos_ef': 0.300049,
'energy_corrected': -46.9449,
'e_above_hull': 0.016759677,
'e_form': -1.3414134,
'e_phase_separation': 0.016759677,
'decomposition': ' PrI2 Pr AcI3 ',
'id': 'agm2000135040',
'atoms': {'lattice_mat': [[7.45767566, -1e-08, 0.0],
[2.1e-07, 8.61411533, 0.0],
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'elements': ['Ac',
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'I',
'I',
'I',
'I',
'I',
'I',
'I'],
'abc': [7.45768, 8.61412, 19.26133],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000138545',
'prototype_id': 'ABC4_3921_spg11',
'location': 'runs_ml_1/ternaries/ABC4/Br/Br4PrAc/xxx_02a-00_agm2000138545',
'formula': 'AcPrBr4',
'elements': ['Pr', 'Ac', 'Br'],
'spg': 11,
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[0.0, 0.0051097600000000005, -0.01579569]],
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'total_mag': 3.8580863,
'band_gap_ind': 0.0,
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'dos_ef': 3.017306,
'energy_corrected': -51.206272,
'e_above_hull': 0.13573703,
'e_form': -1.6706165,
'e_phase_separation': 0.13573703,
'decomposition': ' PrBr2 Pr AcBr3 ',
'id': 'agm2000138545',
'atoms': {'lattice_mat': [[4.12078409, 0.0, 0.0],
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'elements': ['Pr',
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'Br',
'Br'],
'abc': [4.12078, 14.97274, 19.40507],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000141081',
'prototype_id': 'ABC5_1397_spg51',
'location': 'runs_ml_1/ternaries/ABC5/Br/Br5PrAc/xxx_02a-00_agm2000141081',
'formula': 'AcPrBr5',
'elements': ['Ac', 'Pr', 'Br'],
'spg': 51,
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'stress': [[0.1836277, 0.0, 0.0],
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'total_mag': 0.5812547,
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'dos_ef': 3.2302606,
'energy_corrected': -59.89506,
'e_above_hull': 0.10030523,
'e_form': -1.8136027000000001,
'e_phase_separation': 0.10030523,
'decomposition': ' PrBr2 AcBr3 ',
'id': 'agm2000141081',
'atoms': {'lattice_mat': [[4.06193491, -0.0, 0.0],
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[1.0, 0.57577086, 0.58650749],
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'elements': ['Ac',
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'Br',
'Br',
'Br',
'Br',
'Br'],
'abc': [4.06193, 17.65052, 20.51295],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000142866',
'prototype_id': 'ABC6_1025_spg149',
'location': 'runs_ml_1/ternaries/ABC6/Br/Br6PrAc/xxx_02a-00_agm2000142866',
'formula': 'AcPrBr6',
'elements': ['Ac', 'Pr', 'Br'],
'spg': 149,
'nsites': 8,
'stress': [[0.12468386000000001, -1e-08, 0.0],
[-1e-08, 0.12468385, 0.0],
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'total_mag': -5.6200000000000004e-05,
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'energy_corrected': -34.379658,
'e_above_hull': 0.04830224,
'e_form': -1.9318084999999998,
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'decomposition': ' PrBr3 AcBr3 ',
'id': 'agm2000142866',
'atoms': {'lattice_mat': [[7.90938155, 0.0, 0.0],
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'elements': ['Ac', 'Pr', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br'],
'abc': [7.90938, 7.909385, 18.39667],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000141498',
'prototype_id': 'ABC5_1397_spg51',
'location': 'runs_ml_1/ternaries/ABC5/Cl/Cl5PrAc/xxx_02a-00_agm2000141498',
'formula': 'AcPrCl5',
'elements': ['Ac', 'Pr', 'Cl'],
'spg': 51,
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'stress': [[-0.05816664, 0.0, 0.0],
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'total_mag': 0.7668393,
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'dos_ef': 3.9892385,
'energy_corrected': -66.49463,
'e_above_hull': 0.13575076,
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'decomposition': ' Pr2Cl3 PrCl3 AcCl3 ',
'id': 'agm2000141498',
'atoms': {'lattice_mat': [[3.9502741500000003, -0.0, 0.0],
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'elements': ['Ac',
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'abc': [3.95027, 16.94238, 20.18942],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
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{'mat_id': 'agm2000132648',
'prototype_id': 'AB2C6_3520_spg12',
'location': 'runs_ml_1/ternaries/AB2C6/I/I6Pr2Ac/xxx_02a-00_agm2000132648',
'formula': 'Ac(PrI3)2',
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'spg': 12,
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'decomposition': ' PrI2 Pr AcI3 ',
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{'mat_id': 'agm2000139426',
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'location': 'runs_ml_1/ternaries/ABC4/I/I4PrAc/xxx_02a-00_agm2000139426',
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'decomposition': ' PrI2 Pr AcI3 ',
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'angles': [90.0, 90.0, 90.0],
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'props': ['', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000141796',
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'location': 'runs_ml_1/ternaries/ABC5/I/I5PrAc/xxx_02a-00_agm2000141796',
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'decomposition': ' PrI2 AcI3 ',
'id': 'agm2000141796',
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{'mat_id': 'agm2000144923',
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'location': 'runs_ml_1/ternaries/ABC6/I/I6PrAc/xxx_02a-00_agm2000144923',
'formula': 'AcPrI6',
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'decomposition': ' PrI3 AcI3 ',
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'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000122570',
'prototype_id': 'AB_3811_spg123',
'location': 'runs_ml_1/binaries/AB/Pt/PtAc/xxx_02a-00_agm2000122570',
'formula': 'AcPt',
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'spg': 123,
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'total_mag': 1.4e-06,
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'dos_ef': 4.460235,
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'decomposition': ' AcPt ',
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'elements': ['Ac',
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'abc': [4.32535, 8.72188, 21.14411],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000142886',
'prototype_id': 'ABC6_1025_spg149',
'location': 'runs_ml_1/ternaries/ABC6/Br/Br6PtAc/xxx_02a-00_agm2000142886',
'formula': 'AcPtBr6',
'elements': ['Ac', 'Pt', 'Br'],
'spg': 149,
'nsites': 8,
'stress': [[0.13607936, -1e-08, 0.0],
[-1e-08, 0.13607937, 0.0],
[0.0, 0.0, -0.12641168]],
'energy_total': -28.38901821,
'total_mag': 1.0404058,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0,
'dos_ef': 7.1036763,
'energy_corrected': -28.389019,
'e_above_hull': 0.12577923,
'e_form': -1.0253158,
'e_phase_separation': 0.12577923,
'decomposition': ' PtBr3 AcBr3 ',
'id': 'agm2000142886',
'atoms': {'lattice_mat': [[7.19302118, 3.0000000000000004e-08, 0.0],
[-3.5965112, 6.22933952, 0.0],
[0.0, 0.0, 18.16081361]],
'coords': [[1e-08, 0.9999999900000001, 0.50000001],
[0.33333334000000003, 0.66666667, 0.50000001],
[0.34111968, 0.95821807, 0.5870229],
[0.61709837, 0.65888031, 0.5870229],
[0.04178193, 0.3829016, 0.5870229],
[0.34111969999999997, 0.38290161, 0.41297709],
[0.04178191, 0.6588803, 0.41297709],
[0.61709837, 0.95821807, 0.41297709]],
'elements': ['Ac', 'Pt', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br'],
'abc': [7.19302, 7.193022, 18.16081],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000144942',
'prototype_id': 'ABC6_1025_spg149',
'location': 'runs_ml_1/ternaries/ABC6/I/I6PtAc/xxx_02a-00_agm2000144942',
'formula': 'AcPtI6',
'elements': ['Ac', 'Pt', 'I'],
'spg': 149,
'nsites': 8,
'stress': [[0.11589978000000001, 0.0, 0.0],
[0.0, 0.11589968, 0.0],
[0.0, 0.0, -0.07713605]],
'energy_total': -25.27627582,
'total_mag': 1.0992132,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0,
'dos_ef': 6.8259654,
'energy_corrected': -25.276276,
'e_above_hull': 0.12439883,
'e_form': -0.7282847,
'e_phase_separation': 0.12439883,
'decomposition': ' Pt3I8 PtI4 AcI3 ',
'id': 'agm2000144942',
'atoms': {'lattice_mat': [[7.72399163, -0.0, 0.0],
[-3.8619958, 6.68917014, 0.0],
[0.0, 0.0, 18.3847584]],
'coords': [[0.99999996, 0.99999996, 0.50000001],
[0.3333333, 0.66666665, 0.50000001],
[0.34083483000000003, 0.95826984, 0.59205337],
[0.61743503, 0.65916517, 0.59205338],
[0.04173016, 0.38256499, 0.59205337],
[0.34083485, 0.38256499, 0.40794662],
[0.04173015, 0.65916515, 0.40794663000000003],
[0.6174350200000001, 0.95826988, 0.40794661]],
'elements': ['Ac', 'Pt', 'I', 'I', 'I', 'I', 'I', 'I'],
'abc': [7.72399, 7.723991, 18.38476],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000140947',
'prototype_id': 'ABC5_1397_spg51',
'location': 'runs_ml_1/ternaries/ABC5/Br/Br5AcPu/xxx_02a-00_agm2000140947',
'formula': 'AcPuBr5',
'elements': ['Ac', 'Pu', 'Br'],
'spg': 51,
'nsites': 14,
'stress': [[0.38615543, -1e-08, 0.0],
[-1e-08, 0.45848596, 0.0],
[0.0, 0.0, -0.0706798]],
'energy_total': -78.02208723,
'total_mag': 12.02731,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0143,
'dos_ef': 27.256008,
'energy_corrected': -78.02209,
'e_above_hull': 0.05563626,
'e_form': -1.7437567999999999,
'e_phase_separation': 0.05563626,
'decomposition': ' PuBr2 AcBr3 ',
'id': 'agm2000140947',
'atoms': {'lattice_mat': [[4.39242645, 0.0, 0.0],
[-3.7e-07, 17.352988, 0.0],
[0.0, 0.0, 19.48803218]],
'coords': [[0.0, 0.7499999900000001, 0.50804755],
[2e-08, 0.25, 0.49195245],
[0.5, 0.9999999900000001, 0.5],
[0.49999998, 0.5, 0.5],
[1.0, 0.92215622, 0.57749412],
[2e-08, 0.42215621000000003, 0.42250588],
[0.50000001, 0.85005413, 0.42372648],
[0.5, 0.35005414, 0.57627352],
[0.49999999, 0.14994587, 0.57627353],
[0.5, 0.64994588, 0.42372648],
[0.0, 0.07784379, 0.42250588],
[0.0, 0.57784379, 0.57749412],
[0.49999999, 0.75, 0.61514842],
[0.49999998, 0.25, 0.38485158]],
'elements': ['Ac',
'Ac',
'Pu',
'Pu',
'Br',
'Br',
'Br',
'Br',
'Br',
'Br',
'Br',
'Br',
'Br',
'Br'],
'abc': [4.39243, 17.35299, 19.48803],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000142522',
'prototype_id': 'ABC6_1021_spg149',
'location': 'runs_ml_1/ternaries/ABC6/Br/Br6AcPu/xxx_02a-00_agm2000142522',
'formula': 'AcPuBr6',
'elements': ['Ac', 'Pu', 'Br'],
'spg': 149,
'nsites': 8,
'stress': [[0.24679784000000002, 2e-08, 0.0],
[2e-08, 0.24679779000000002, 0.0],
[0.0, 0.0, -0.07531349]],
'energy_total': -42.45512188,
'total_mag': 5.0000005,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0,
'dos_ef': 12.166755,
'energy_corrected': -42.45512,
'e_above_hull': 0.059506793,
'e_form': -1.7471875,
'e_phase_separation': 0.059506793,
'decomposition': ' PuBr3 AcBr3 ',
'id': 'agm2000142522',
'atoms': {'lattice_mat': [[7.81191627, 1e-08, 0.0],
[-3.90595759, 6.76531731, 0.0],
[0.0, 0.0, 18.28342442]],
'coords': [[0.9999999900000001, 0.9999999700000001, 0.50000001],
[0.33333334000000003, 0.66666667, 0.50000001],
[0.30609491, 0.95705337, 0.58979238],
[0.65095845, 0.6939050800000001, 0.5897923700000001],
[0.04294662, 0.34904154, 0.58979238],
[0.30609494, 0.34904156000000003, 0.41020762],
[0.04294663, 0.69390505, 0.41020762],
[0.65095843, 0.95705339, 0.41020761]],
'elements': ['Ac', 'Pu', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br'],
'abc': [7.81192, 7.811919, 18.28342],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000141222',
'prototype_id': 'ABC5_1397_spg51',
'location': 'runs_ml_1/ternaries/ABC5/Cl/Cl5AcPu/xxx_02a-00_agm2000141222',
'formula': 'AcPuCl5',
'elements': ['Ac', 'Pu', 'Cl'],
'spg': 51,
'nsites': 14,
'stress': [[0.031440130000000004, 0.0, 0.0],
[0.0, 0.07141879999999999, 0.0],
[0.0, 0.0, -0.26005274]],
'energy_total': -84.84044679,
'total_mag': 12.009019,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0165,
'dos_ef': 22.844906,
'energy_corrected': -84.84045,
'e_above_hull': 0.0764122,
'e_form': -2.530086,
'e_phase_separation': 0.0764122,
'decomposition': ' Pu2Cl5 Pu AcCl3 ',
'id': 'agm2000141222',
'atoms': {'lattice_mat': [[4.27856428, 0.0, 0.0],
[4e-08, 16.55898343, 0.0],
[0.0, 0.0, 19.04009168]],
'coords': [[2e-08, 0.75, 0.5055458700000001],
[2e-08, 0.25, 0.49445413],
[0.5, 0.0, 0.50000001],
[0.49999999, 0.5, 0.5],
[1.0, 0.92060324, 0.5702837],
[1e-08, 0.42060325, 0.42971631],
[0.49999999, 0.84943813, 0.4270787],
[0.49999999, 0.34943814, 0.57292129],
[0.49999999, 0.15056187000000001, 0.5729213],
[0.49999999, 0.65056186, 0.42707871000000003],
[1e-08, 0.07939676, 0.4297163],
[1e-08, 0.5793967600000001, 0.5702837],
[0.49999998, 0.75, 0.60609433],
[0.49999999, 0.25, 0.39390566]],
'elements': ['Ac',
'Ac',
'Pu',
'Pu',
'Cl',
'Cl',
'Cl',
'Cl',
'Cl',
'Cl',
'Cl',
'Cl',
'Cl',
'Cl'],
'abc': [4.27856, 16.55898, 19.04009],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000139351',
'prototype_id': 'ABC4_3921_spg11',
'location': 'runs_ml_1/ternaries/ABC4/I/I4AcPu/xxx_02a-00_agm2000139351',
'formula': 'AcPuI4',
'elements': ['I', 'Ac', 'Pu'],
'spg': 11,
'nsites': 12,
'stress': [[0.34894836, 0.0, 0.0],
[0.0, 0.33611014, 0.00964825],
[0.0, 0.00964812, -0.09002007000000001]],
'energy_total': -63.637955,
'total_mag': 13.9299,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0085,
'dos_ef': 20.66797,
'energy_corrected': -63.637955,
'e_above_hull': 0.11705486,
'e_form': -1.1963506,
'e_phase_separation': 0.11705486,
'decomposition': ' PuI2 Pu AcI3 ',
'id': 'agm2000139351',
'atoms': {'lattice_mat': [[4.36387663, 0.0, 0.0],
[0.0, 15.27770928, 0.0],
[0.0, 0.0, 19.646824]],
'coords': [[0.75, 0.69240322, 0.38994989999999996],
[0.75, 0.54171616, 0.5957343900000001],
[0.25, 0.30759678, 0.6100500999999999],
[0.25, 0.96136255, 0.4040782],
[0.75, 0.22169482000000001, 0.38174109],
[0.25, 0.77830518, 0.61825891],
[0.75, 0.038637450000000004, 0.5959218],
[0.25, 0.45828383, 0.40426561],
[0.25, 0.15132688, 0.49695263],
[0.75, 0.84867311, 0.50304737],
[0.25, 0.6276441500000001, 0.49949982],
[0.75, 0.37235585, 0.50050018]],
'elements': ['I',
'I',
'I',
'I',
'I',
'I',
'I',
'I',
'Ac',
'Ac',
'Pu',
'Pu'],
'abc': [4.36388, 15.27771, 19.64682],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000141758',
'prototype_id': 'ABC5_1397_spg51',
'location': 'runs_ml_1/ternaries/ABC5/I/I5AcPu/xxx_02a-00_agm2000141758',
'formula': 'AcPuI5',
'elements': ['Ac', 'Pu', 'I'],
'spg': 51,
'nsites': 14,
'stress': [[0.36206022, 0.0, 0.0],
[0.0, 0.31497097, 0.0],
[0.0, 0.0, 0.02079591]],
'energy_total': -70.73071112,
'total_mag': 12.002407,
'band_gap_ind': 0.0,
'band_gap_dir': 0.041800000000000004,
'dos_ef': 32.293957,
'energy_corrected': -70.73071,
'e_above_hull': 0.043844536,
'e_form': -1.3106221,
'e_phase_separation': 0.043844536,
'decomposition': ' PuI2 AcI3 ',
'id': 'agm2000141758',
'atoms': {'lattice_mat': [[4.55982805, 0.0, 0.0],
[-2.2e-07, 18.62993666, 0.0],
[0.0, 0.0, 20.09366514]],
'coords': [[0.9999999900000001, 0.75, 0.51069887],
[0.0, 0.25, 0.48930113000000003],
[0.5, 0.0, 0.5],
[0.5, 0.5, 0.5],
[1.0, 0.92473943, 0.58561437],
[1.0, 0.42473944, 0.41438563],
[0.5, 0.85107116, 0.4201509],
[0.5, 0.35107117, 0.5798491],
[0.5, 0.14892883, 0.5798491],
[0.5, 0.64892883, 0.4201509],
[0.0, 0.07526056, 0.41438563],
[0.0, 0.57526056, 0.58561437],
[0.5, 0.75, 0.6267480400000001],
[0.5, 0.25, 0.37325197]],
'elements': ['Ac',
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'Pu',
'Pu',
'I',
'I',
'I',
'I',
'I',
'I',
'I',
'I',
'I',
'I'],
'abc': [4.55983, 18.62994, 20.09367],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000144755',
'prototype_id': 'ABC6_1025_spg149',
'location': 'runs_ml_1/ternaries/ABC6/I/I6AcPu/xxx_02a-00_agm2000144755',
'formula': 'AcPuI6',
'elements': ['Ac', 'Pu', 'I'],
'spg': 149,
'nsites': 8,
'stress': [[0.23872387, -1.4e-06, 0.0],
[-1.4e-06, 0.2387288, 0.0],
[0.0, 0.0, -0.04482647]],
'energy_total': -38.07260329,
'total_mag': 4.9999994999999995,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0,
'dos_ef': 14.171137,
'energy_corrected': -38.072605,
'e_above_hull': 0.040883876,
'e_form': -1.2914344,
'e_phase_separation': 0.040883876,
'decomposition': ' PuI3 AcI3 ',
'id': 'agm2000144755',
'atoms': {'lattice_mat': [[8.19422557, -3e-07, 0.0],
[-4.09715399, 7.09648107, 0.0],
[0.0, 0.0, 18.62708057]],
'coords': [[3.6e-07, 3.6e-07, 0.50000002],
[0.33333144000000003, 0.66666472, 0.49999992],
[0.31564429, 0.9667939600000001, 0.59736048],
[0.65114808, 0.68435601, 0.59736014],
[0.03320757, 0.34885156, 0.59736012],
[0.31564425, 0.34885079999999996, 0.40263968],
[0.033208430000000004, 0.68435608, 0.40264001],
[0.65114889, 0.9667931200000001, 0.40263965]],
'elements': ['Ac', 'Pu', 'I', 'I', 'I', 'I', 'I', 'I'],
'abc': [8.19423, 8.194307, 18.62708],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000122593',
'prototype_id': 'AB_3811_spg123',
'location': 'runs_ml_1/binaries/AB/Rh/RhAc/xxx_02a-00_agm2000122593',
'formula': 'AcRh',
'elements': ['Ac', 'Rh'],
'spg': 123,
'nsites': 12,
'stress': [[1.6458784, 0.0, 0.0],
[0.0, 1.7180097, 0.0],
[0.0, 0.0, -0.16086207]],
'energy_total': -72.8614597,
'total_mag': -2e-07,
'band_gap_ind': 0.166,
'band_gap_dir': 0.2639,
'dos_ef': 4.254377,
'energy_corrected': -72.86146,
'e_above_hull': 0.33246088,
'e_form': -0.3418478,
'e_phase_separation': 0.28226414,
'decomposition': ' AcRh ',
'id': 'agm2000122593',
'atoms': {'lattice_mat': [[4.19617273, 0.0, 0.0],
[0.0, 8.38037444, 0.0],
[0.0, 0.0, 21.01871232]],
'coords': [[5.382e-05, 0.54987262, 0.6431750900000001],
[0.99994616, 0.04987262, 0.3568249],
[0.99994617, 0.04987262, 0.6431750900000001],
[5.3830000000000005e-05, 0.54987262, 0.3568249],
[0.49999756, 0.29900827, 0.5],
[0.50000243, 0.79900824, 0.5],
[0.49979443, 0.79986523, 0.64172119],
[0.5002056, 0.29986523, 0.35827882],
[0.50020559, 0.29986524000000003, 0.64172119],
[0.49979443, 0.79986523, 0.35827882],
[0.99991589, 0.048926040000000004, 0.5],
[8.410000000000001e-05, 0.54892604, 0.5]],
'elements': ['Ac',
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'Ac',
'Ac',
'Ac',
'Ac',
'Rh',
'Rh',
'Rh',
'Rh',
'Rh',
'Rh'],
'abc': [4.19617, 8.38037, 21.01871],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000122611',
'prototype_id': 'AB_3960_spg59',
'location': 'runs_ml_1/binaries/AB/Ru/RuAc/xxx_02a-00_agm2000122611',
'formula': 'AcRu',
'elements': ['Ru', 'Ac'],
'spg': 51,
'nsites': 4,
'stress': [[0.6900767, 0.0, 0.0],
[0.0, 0.8495242, 0.0087934],
[0.0, 0.00879336, -0.15125655]],
'energy_total': -26.12931923,
'total_mag': -8e-07,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0001,
'dos_ef': 3.6159866,
'energy_corrected': -26.12932,
'e_above_hull': 0.30095202,
'e_form': 0.15980892,
'e_phase_separation': 0.30095202,
'decomposition': ' Ac2Ru Ru ',
'id': 'agm2000122611',
'atoms': {'lattice_mat': [[4.24591181, 0.0, 0.0],
[0.0, 4.46913171, 0.0],
[0.0, 0.0, 18.36028526]],
'coords': [[0.5, 0.56201701, 0.47574709],
[0.5, 0.06202577, 0.5242529],
[0.0, 0.06212019, 0.40849039],
[0.0, 0.56192257, 0.59150962]],
'elements': ['Ru', 'Ru', 'Ac', 'Ac'],
'abc': [4.24591, 4.46913, 18.36029],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '']}},
{'mat_id': 'agm2000122774',
'prototype_id': 'AB_3939_spg123',
'location': 'runs_ml_1/binaries/AB/S/SAc/xxx_02a-00_agm2000122774',
'formula': 'AcS',
'elements': ['Ac', 'S'],
'spg': 123,
'nsites': 6,
'stress': [[0.12035401, 0.0, 0.0],
[0.0, 0.12035401, 0.0],
[0.0, 0.0, -0.11741761]],
'energy_total': -35.59381387,
'total_mag': -4.2999999999999995e-06,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0,
'dos_ef': 1.8167998,
'energy_corrected': -37.584194,
'e_above_hull': 0.19531342000000002,
'e_form': -2.1460898,
'e_phase_separation': 0.00047230403,
'decomposition': ' AcS ',
'id': 'agm2000122774',
'atoms': {'lattice_mat': [[4.25505676, 0.0, 0.0],
[0.0, 4.25505676, 0.0],
[0.0, 0.0, 21.39550452]],
'coords': [[0.5, 0.5, 0.6349934700000001],
[0.5, 0.5, 0.36500653],
[0.0, 0.0, 0.5],
[0.0, 0.0, 0.64945907],
[0.0, 0.0, 0.35054093000000003],
[0.5, 0.5, 0.5]],
'elements': ['Ac', 'Ac', 'Ac', 'S', 'S', 'S'],
'abc': [4.25506, 4.25506, 21.3955],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000125623',
'prototype_id': 'AB2_3938_spg123',
'location': 'runs_ml_1/binaries/AB2/S/S2Ac/xxx_02a-00_agm2000125623',
'formula': 'AcS2',
'elements': ['Ac', 'S'],
'spg': 123,
'nsites': 3,
'stress': [[-0.01962473, 0.0, 0.0],
[0.0, -0.01962473, 0.0],
[0.0, 0.0, -0.06385863]],
'energy_total': -16.40420288,
'total_mag': 0.9963010999999999,
'band_gap_ind': 0.09190000000000001,
'band_gap_dir': 0.5143,
'dos_ef': 0.8682734,
'energy_corrected': -17.731123,
'e_above_hull': 0.5147476,
'e_form': -1.789263,
'e_phase_separation': 0.44122347,
'decomposition': ' AcS2 ',
'id': 'agm2000125623',
'atoms': {'lattice_mat': [[3.9428036300000002, 0.0, 0.0],
[0.0, 3.9428036300000002, 0.0],
[0.0, 0.0, 17.74945666]],
'coords': [[0.0, 0.0, 0.5], [0.5, 0.5, 0.57745186], [0.5, 0.5, 0.42254815]],
'elements': ['Ac', 'S', 'S'],
'abc': [3.9428, 3.9428, 17.74946],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '']}},
{'mat_id': 'agm2000122619',
'prototype_id': 'AB_4163_spg12',
'location': 'runs_ml_1/binaries/AB/Sb/SbAc/xxx_02a-00_agm2000122619',
'formula': 'AcSb',
'elements': ['Sb', 'Ac'],
'spg': 47,
'nsites': 12,
'stress': [[0.34944335, 0.0, 0.0],
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[0.0, 0.0, -0.08622807]],
'energy_total': -58.79772852,
'total_mag': 1e-07,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0789,
'dos_ef': 3.8338928,
'energy_corrected': -58.79773,
'e_above_hull': 0.43392614,
'e_form': -0.7843981,
'e_phase_separation': -0.7843981,
'decomposition': ' AcSb ',
'id': 'agm2000122619',
'atoms': {'lattice_mat': [[4.34145131, 0.0, 0.0],
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'elements': ['Sb',
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'Sb',
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'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000142946',
'prototype_id': 'ABC6_1025_spg149',
'location': 'runs_ml_1/ternaries/ABC6/Br/Br6SbAc/xxx_02a-00_agm2000142946',
'formula': 'AcSbBr6',
'elements': ['Ac', 'Sb', 'Br'],
'spg': 149,
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'stress': [[0.12572111, 0.0, 0.0],
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'total_mag': 5.7e-06,
'band_gap_ind': 3.3810000000000002,
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'e_above_hull': 0.04327935,
'e_form': -1.2972184,
'e_phase_separation': 0.04327935,
'decomposition': ' SbBr3 AcBr3 ',
'id': 'agm2000142946',
'atoms': {'lattice_mat': [[7.64032535, 0.0, 0.0],
[-3.82016275, 6.6167153, 0.0],
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'elements': ['Ac', 'Sb', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br'],
'abc': [7.64033, 7.640328, 18.30408],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000145645',
'prototype_id': 'ABC6_1025_spg149',
'location': 'runs_ml_1/ternaries/ABC6/Sb/SbI6Ac/xxx_02a-00_agm2000145645',
'formula': 'AcSbI6',
'elements': ['Ac', 'Sb', 'I'],
'spg': 149,
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'stress': [[0.15897065, 1e-08, 0.0],
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'total_mag': 4e-07,
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'dos_ef': 0.0,
'energy_corrected': -24.962318,
'e_above_hull': 0.025679247000000002,
'e_form': -0.9288413,
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'decomposition': ' SbI3 AcI3 ',
'id': 'agm2000145645',
'atoms': {'lattice_mat': [[8.05554528, 0.0, 0.0],
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'elements': ['Ac', 'Sb', 'I', 'I', 'I', 'I', 'I', 'I'],
'abc': [8.05555, 8.055547, 18.61139],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000137514',
'prototype_id': 'ABC_11332_spg7',
'location': 'runs_ml_1/ternaries/ABC/S/SBrAc/xxx_02a-00_agm2000137514',
'formula': 'AcSBr',
'elements': ['Ac', 'S', 'Br'],
'spg': 39,
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'stress': [[0.11624411, -0.0181143, 0.0],
[-0.0181143, 0.09913938, 0.0],
[0.0, 0.0, -0.08526142]],
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'total_mag': 0.0,
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'dos_ef': 0.0,
'energy_corrected': -33.43782,
'e_above_hull': 0.11120434,
'e_form': -2.2700493,
'e_phase_separation': 0.08086833,
'decomposition': ' AcSBr ',
'id': 'agm2000137514',
'atoms': {'lattice_mat': [[4.65619187, 0.11355204, 0.0],
[-1.88521685, 4.2589839, 0.0],
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[0.86559543, 0.63438183, 0.66498869],
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'elements': ['Ac', 'Ac', 'S', 'S', 'Br', 'Br'],
'abc': [4.657574, 4.657571, 22.3873],
'angles': [90.0, 90.0, 112.4794],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000122646',
'prototype_id': 'AB_3914_spg8',
'location': 'runs_ml_1/binaries/AB/Sc/ScAc/xxx_02a-00_agm2000122646',
'formula': 'AcSc',
'elements': ['Sc', 'Ac'],
'spg': 156,
'nsites': 2,
'stress': [[0.44976756, 0.00594899, -0.02003925],
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[-0.02003928, 0.05846583, -0.08154947]],
'energy_total': -8.9675187,
'total_mag': 0.0012157,
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'dos_ef': 3.2390795,
'energy_corrected': -8.967519,
'e_above_hull': 0.7362269,
'e_form': 0.7362269,
'e_phase_separation': 0.7362269,
'decomposition': ' Ac Sc ',
'id': 'agm2000122646',
'atoms': {'lattice_mat': [[3.67516134, 0.00663675, 0.0],
[1.83130028, 3.1849665, 0.0],
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'elements': ['Sc', 'Ac'],
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'angles': [90.0, 90.0, 59.9984],
'cartesian': False,
'props': ['', '']}},
{'mat_id': 'agm2000125344',
'prototype_id': 'AB2_4072_spg25',
'location': 'runs_ml_1/binaries/AB2/Sc/Sc2Ac/xxx_02a-00_agm2000125344',
'formula': 'AcSc2',
'elements': ['Sc', 'Ac'],
'spg': 47,
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'total_mag': 1.4421133,
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'dos_ef': 14.3462,
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'decomposition': ' Ac Sc ',
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'atoms': {'lattice_mat': [[5.89969223, 0.0, 0.0],
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'elements': ['Sc', 'Sc', 'Sc', 'Sc', 'Ac', 'Ac'],
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'angles': [90.0, 90.0, 90.0],
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'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000140107',
'prototype_id': 'ABC4_3921_spg11',
'location': 'runs_ml_1/ternaries/ABC4/Sc/ScBr4Ac/xxx_02a-00_agm2000140107',
'formula': 'AcScBr4',
'elements': ['Sc', 'Ac', 'Br'],
'spg': 11,
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'stress': [[0.24686155, 0.0, 0.0],
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'total_mag': 2.6121516,
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'dos_ef': 5.798971,
'energy_corrected': -53.297817,
'e_above_hull': 0.18821847,
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'decomposition': ' Sc2Br3 Sc AcBr3 ',
'id': 'agm2000140107',
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'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000145671',
'prototype_id': 'ABC6_1025_spg149',
'location': 'runs_ml_1/ternaries/ABC6/Sc/ScBr6Ac/xxx_02a-00_agm2000145671',
'formula': 'AcScBr6',
'elements': ['Ac', 'Sc', 'Br'],
'spg': 149,
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'stress': [[0.15767229, 1e-08, 0.0],
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'total_mag': 8.550000000000002e-05,
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'decomposition': ' ScBr3 AcBr3 ',
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'elements': ['Ac', 'Sc', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br'],
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'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000140133',
'prototype_id': 'ABC4_3921_spg11',
'location': 'runs_ml_1/ternaries/ABC4/Sc/ScI4Ac/xxx_02a-00_agm2000140133',
'formula': 'AcScI4',
'elements': ['I', 'Sc', 'Ac'],
'spg': 11,
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'dos_ef': 5.241529,
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'decomposition': ' Sc2I3 Sc AcI3 ',
'id': 'agm2000140133',
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'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000142163',
'prototype_id': 'ABC5_1397_spg51',
'location': 'runs_ml_1/ternaries/ABC5/Sc/ScI5Ac/xxx_02a-00_agm2000142163',
'formula': 'AcScI5',
'elements': ['Ac', 'Sc', 'I'],
'spg': 51,
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'decomposition': ' Sc2I3 ScI3 AcI3 ',
'id': 'agm2000142163',
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'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000145707',
'prototype_id': 'ABC6_1025_spg149',
'location': 'runs_ml_1/ternaries/ABC6/Sc/ScI6Ac/xxx_02a-00_agm2000145707',
'formula': 'AcScI6',
'elements': ['Ac', 'Sc', 'I'],
'spg': 149,
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'stress': [[0.08360617000000001, 0.0, 0.0],
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'total_mag': -1.15e-05,
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'dos_ef': 0.0,
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'decomposition': ' ScI3 AcI3 ',
'id': 'agm2000145707',
'atoms': {'lattice_mat': [[7.93298786, -1e-08, 0.0],
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'elements': ['Ac', 'Sc', 'I', 'I', 'I', 'I', 'I', 'I'],
'abc': [7.93299, 7.932987, 18.4912],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000137574',
'prototype_id': 'ABC_11470_spg12',
'location': 'runs_ml_1/ternaries/ABC/S/SClAc/xxx_02a-00_agm2000137574',
'formula': 'AcSCl',
'elements': ['Ac', 'S', 'Cl'],
'spg': 39,
'nsites': 6,
'stress': [[-0.1385789, 0.06646476, 0.0],
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'energy_total': -33.29788363,
'total_mag': 0.0,
'band_gap_ind': 2.7279999999999998,
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'dos_ef': 0.0,
'energy_corrected': -34.624805,
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'decomposition': ' AcSCl ',
'id': 'agm2000137574',
'atoms': {'lattice_mat': [[4.63076897, 0.11886444, 0.0],
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'abc': [4.632295, 4.632295, 21.98966],
'angles': [90.0, 90.0, 112.632],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000122674',
'prototype_id': 'AB_3811_spg123',
'location': 'runs_ml_1/binaries/AB/Se/SeAc/xxx_02a-00_agm2000122674',
'formula': 'AcSe',
'elements': ['Ac', 'Se'],
'spg': 123,
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'stress': [[0.18732168, 0.0, 0.0],
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'total_mag': -1.4e-06,
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'dos_ef': 3.548651,
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'e_above_hull': 0.17709909999999998,
'e_form': -1.6894225999999999,
'e_phase_separation': 0.011151837000000001,
'decomposition': ' AcSe ',
'id': 'agm2000122674',
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'elements': ['Ac',
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'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000125415',
'prototype_id': 'AB2_3938_spg123',
'location': 'runs_ml_1/binaries/AB2/Se/Se2Ac/xxx_02a-00_agm2000125415',
'formula': 'AcSe2',
'elements': ['Ac', 'Se'],
'spg': 123,
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'decomposition': ' AcSe2 ',
'id': 'agm2000125415',
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'elements': ['Ac', 'Se', 'Se'],
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'cartesian': False,
'props': ['', '', '']}},
{'mat_id': 'agm2000137327',
'prototype_id': 'ABC_11306_spg39',
'location': 'runs_ml_1/ternaries/ABC/Se/SeBrAc/xxx_02a-00_agm2000137327',
'formula': 'AcSeBr',
'elements': ['Ac', 'Se', 'Br'],
'spg': 39,
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'stress': [[0.20522544, 0.03067065, 0.0],
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'total_mag': 8e-07,
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'decomposition': ' Ac2Se3 AcBr3 ',
'id': 'agm2000137327',
'atoms': {'lattice_mat': [[4.80181073, 0.11058824, 0.0],
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'angles': [90.0, 90.0, 111.9799],
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{'mat_id': 'agm2000135876',
'prototype_id': 'ABC_11316_spg59',
'location': 'runs_ml_1/ternaries/ABC/Cl/ClSeAc/xxx_02a-00_agm2000135876',
'formula': 'AcSeCl',
'elements': ['Ac', 'Se', 'Cl'],
'spg': 129,
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'decomposition': ' Ac2Se3 AcCl3 ',
'id': 'agm2000135876',
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'angles': [90.0, 90.0, 90.0],
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'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000136255',
'prototype_id': 'ABC_11316_spg59',
'location': 'runs_ml_1/ternaries/ABC/F/FSeAc/xxx_02a-00_agm2000136255',
'formula': 'AcSeF',
'elements': ['Ac', 'Se', 'F'],
'spg': 129,
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'total_mag': -2e-07,
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'decomposition': ' AcSeF ',
'id': 'agm2000136255',
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'elements': ['Ac', 'Ac', 'Se', 'Se', 'F', 'F'],
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'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000137397',
'prototype_id': 'ABC_11309_spg31',
'location': 'runs_ml_1/ternaries/ABC/Se/SeIAc/xxx_02a-00_agm2000137397',
'formula': 'AcSeI',
'elements': ['I', 'Ac', 'Se'],
'spg': 59,
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'decomposition': ' Ac2Se3 AcI3 ',
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{'mat_id': 'agm2000134511',
'prototype_id': 'AB2C8_1182_spg147',
'location': 'runs_ml_1/ternaries/AB2C8/O/O8Se2Ac/xxx_02a-00_agm2000134511',
'formula': 'Ac(SeO4)2',
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'spg': 147,
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'decomposition': ' Ac(SeO4)2 ',
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{'mat_id': 'agm2000136232',
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'location': 'runs_ml_1/ternaries/ABC/F/FSAc/xxx_02a-00_agm2000136232',
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'decomposition': ' AcSF ',
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{'mat_id': 'agm2000122727',
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'location': 'runs_ml_1/binaries/AB/Sm/SmAc/xxx_02a-00_agm2000122727',
'formula': 'AcSm',
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'spg': 187,
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'decomposition': ' Ac Sm ',
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{'mat_id': 'agm2000125517',
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'location': 'runs_ml_1/binaries/AB2/Sm/Sm2Ac/xxx_02a-00_agm2000125517',
'formula': 'AcSm2',
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'decomposition': ' Ac Sm ',
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{'mat_id': 'agm2000127885',
'prototype_id': 'AB3_3496_spg28',
'location': 'runs_ml_1/binaries/AB3/Sm/Sm3Ac/xxx_02a-00_agm2000127885',
'formula': 'AcSm3',
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'spg': 28,
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'decomposition': ' Ac Sm ',
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'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000138569',
'prototype_id': 'ABC4_3921_spg11',
'location': 'runs_ml_1/ternaries/ABC4/Br/Br4SmAc/xxx_02a-00_agm2000138569',
'formula': 'AcSmBr4',
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'spg': 11,
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'dos_ef': 4.5753264,
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'decomposition': ' SmBr2 Sm AcBr3 ',
'id': 'agm2000138569',
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'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000141096',
'prototype_id': 'ABC5_1397_spg51',
'location': 'runs_ml_1/ternaries/ABC5/Br/Br5SmAc/xxx_02a-00_agm2000141096',
'formula': 'AcSmBr5',
'elements': ['Ac', 'Sm', 'Br'],
'spg': 51,
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'stress': [[0.15407526, 0.0, 0.0],
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'total_mag': 0.4618431,
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'dos_ef': 3.4031832,
'energy_corrected': -59.675262,
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'decomposition': ' SmBr2 AcBr3 ',
'id': 'agm2000141096',
'atoms': {'lattice_mat': [[4.01561346, -0.0, 0.0],
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'Br',
'Br',
'Br',
'Br',
'Br',
'Br',
'Br',
'Br'],
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'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000142972',
'prototype_id': 'ABC6_1025_spg149',
'location': 'runs_ml_1/ternaries/ABC6/Br/Br6SmAc/xxx_02a-00_agm2000142972',
'formula': 'AcSmBr6',
'elements': ['Ac', 'Sm', 'Br'],
'spg': 149,
'nsites': 8,
'stress': [[0.08147274, 1e-08, 0.0],
[1e-08, 0.08147274, 0.0],
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'total_mag': -5.1200000000000004e-05,
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'e_form': -1.9342340999999998,
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'decomposition': ' SmBr3 AcBr3 ',
'id': 'agm2000142972',
'atoms': {'lattice_mat': [[7.79492637, -1e-08, 0.0],
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'elements': ['Ac', 'Sm', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br'],
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'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000141541',
'prototype_id': 'ABC5_1397_spg51',
'location': 'runs_ml_1/ternaries/ABC5/Cl/Cl5SmAc/xxx_02a-00_agm2000141541',
'formula': 'AcSmCl5',
'elements': ['Ac', 'Sm', 'Cl'],
'spg': 51,
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'stress': [[-0.0484413, 0.0, 0.0],
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'dos_ef': 2.9104364,
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'decomposition': ' Sm2Cl3 SmCl3 AcCl3 ',
'id': 'agm2000141541',
'atoms': {'lattice_mat': [[3.89614834, 0.0, 0.0],
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'elements': ['Ac',
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'Cl'],
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{'mat_id': 'agm2000132673',
'prototype_id': 'AB2C6_3520_spg12',
'location': 'runs_ml_1/ternaries/AB2C6/I/I6Sm2Ac/xxx_02a-00_agm2000132673',
'formula': 'Ac(SmI3)2',
'elements': ['Ac', 'Sm', 'I'],
'spg': 12,
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'stress': [[0.19138248, 1e-08, 0.0],
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'total_mag': -1.5700000000000002e-05,
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'dos_ef': 4.297244,
'energy_corrected': -33.95249,
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'decomposition': ' SmI2 Sm AcI3 ',
'id': 'agm2000132673',
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'elements': ['Ac', 'Sm', 'Sm', 'I', 'I', 'I', 'I', 'I', 'I'],
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'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000139440',
'prototype_id': 'ABC4_3921_spg11',
'location': 'runs_ml_1/ternaries/ABC4/I/I4SmAc/xxx_02a-00_agm2000139440',
'formula': 'AcSmI4',
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'spg': 11,
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'energy_corrected': -45.60973,
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'e_form': -1.2961287,
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'decomposition': ' SmI2 Sm AcI3 ',
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{'mat_id': 'agm2000141810',
'prototype_id': 'ABC5_1397_spg51',
'location': 'runs_ml_1/ternaries/ABC5/I/I5SmAc/xxx_02a-00_agm2000141810',
'formula': 'AcSmI5',
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'spg': 51,
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'decomposition': ' SmI2 AcI3 ',
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{'mat_id': 'agm2000144956',
'prototype_id': 'ABC6_1025_spg149',
'location': 'runs_ml_1/ternaries/ABC6/I/I6SmAc/xxx_02a-00_agm2000144956',
'formula': 'AcSmI6',
'elements': ['Ac', 'Sm', 'I'],
'spg': 149,
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'total_mag': 6.2e-06,
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'decomposition': ' SmI3 AcI3 ',
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'elements': ['Ac', 'Sm', 'I', 'I', 'I', 'I', 'I', 'I'],
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{'mat_id': 'agm2000134464',
'prototype_id': 'AB2C8_1182_spg147',
'location': 'runs_ml_1/ternaries/AB2C8/O/O8S2Ac/xxx_02a-00_agm2000134464',
'formula': 'Ac(SO4)2',
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'spg': 147,
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'decomposition': ' Ac(SO4)2 ',
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'angles': [90.0, 90.0, 120.0001],
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'props': ['', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000122830',
'prototype_id': 'AB_3655_spg187',
'location': 'runs_ml_1/binaries/AB/Tb/TbAc/xxx_02a-00_agm2000122830',
'formula': 'AcTb',
'elements': ['Ac', 'Tb'],
'spg': 156,
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'stress': [[0.43272972, -0.01634883, -0.01602263],
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'dos_ef': 4.0522738,
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'decomposition': ' Ac Tb ',
'id': 'agm2000122830',
'atoms': {'lattice_mat': [[3.76850208, -0.00166363, 0.0],
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'elements': ['Ac', 'Tb'],
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'props': ['', '']}},
{'mat_id': 'agm2000125721',
'prototype_id': 'AB2_3697_spg129',
'location': 'runs_ml_1/binaries/AB2/Tb/Tb2Ac/xxx_02a-00_agm2000125721',
'formula': 'AcTb2',
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'spg': 90,
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'total_mag': 1.3900000000000002e-05,
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'dos_ef': 12.736348,
'energy_corrected': -20.077183,
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'decomposition': ' Ac Tb ',
'id': 'agm2000125721',
'atoms': {'lattice_mat': [[6.25408896, 0.0, 0.0],
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'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000143047',
'prototype_id': 'ABC6_1025_spg149',
'location': 'runs_ml_1/ternaries/ABC6/Br/Br6TbAc/xxx_02a-00_agm2000143047',
'formula': 'AcTbBr6',
'elements': ['Ac', 'Tb', 'Br'],
'spg': 149,
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'stress': [[0.09225519, 0.0, 0.0],
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'energy_total': -34.276071,
'total_mag': 0.0002209,
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'dos_ef': 0.0,
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'decomposition': ' TbBr3 AcBr3 ',
'id': 'agm2000143047',
'atoms': {'lattice_mat': [[7.70503341, -0.0, 0.0],
[-3.8525166200000003, 6.67275477, 0.0],
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'elements': ['Ac', 'Tb', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br'],
'abc': [7.70503, 7.705031, 18.30011],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000139448',
'prototype_id': 'ABC4_3921_spg11',
'location': 'runs_ml_1/ternaries/ABC4/I/I4TbAc/xxx_02a-00_agm2000139448',
'formula': 'AcTbI4',
'elements': ['I', 'Ac', 'Tb'],
'spg': 11,
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'stress': [[0.24355765000000001, 0.0, 0.0],
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'energy_total': -45.12779898,
'total_mag': 3.7823367,
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'dos_ef': 3.5788538,
'energy_corrected': -45.1278,
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'e_form': -1.2707828,
'e_phase_separation': 0.08960728,
'decomposition': ' TbI3 Tb AcI3 ',
'id': 'agm2000139448',
'atoms': {'lattice_mat': [[4.24292934, 0.0, 0.0],
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'elements': ['I',
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'abc': [4.24293, 15.30406, 19.78899],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000141820',
'prototype_id': 'ABC5_1397_spg51',
'location': 'runs_ml_1/ternaries/ABC5/I/I5TbAc/xxx_02a-00_agm2000141820',
'formula': 'AcTbI5',
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'decomposition': ' TbI3 Tb AcI3 ',
'id': 'agm2000141820',
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{'mat_id': 'agm2000144976',
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'decomposition': ' TbI3 AcI3 ',
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{'mat_id': 'agm2000122851',
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'location': 'runs_ml_1/binaries/AB/Te/TeAc/xxx_02a-00_agm2000122851',
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'decomposition': ' AcTe ',
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{'mat_id': 'agm2000125761',
'prototype_id': 'AB2_3938_spg123',
'location': 'runs_ml_1/binaries/AB2/Te/Te2Ac/xxx_02a-00_agm2000125761',
'formula': 'AcTe2',
'elements': ['Ac', 'Te'],
'spg': 123,
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'decomposition': ' AcTe2 ',
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'elements': ['Ac', 'Te', 'Te'],
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{'mat_id': 'agm2000128061',
'prototype_id': 'AB3_3578_spg13',
'location': 'runs_ml_1/binaries/AB3/Te/Te3Ac/xxx_02a-00_agm2000128061',
'formula': 'AcTe3',
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'spg': 13,
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'total_mag': -1e-07,
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'decomposition': ' AcTe2 Te ',
'id': 'agm2000128061',
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'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000135611',
'prototype_id': 'ABC_11316_spg59',
'location': 'runs_ml_1/ternaries/ABC/Br/BrTeAc/xxx_02a-00_agm2000135611',
'formula': 'AcTeBr',
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'spg': 129,
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'total_mag': 1.1900000000000001e-05,
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'decomposition': ' Ac2Te3 AcBr3 ',
'id': 'agm2000135611',
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{'mat_id': 'agm2000135939',
'prototype_id': 'ABC_11316_spg59',
'location': 'runs_ml_1/ternaries/ABC/Cl/ClTeAc/xxx_02a-00_agm2000135939',
'formula': 'AcTeCl',
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'spg': 129,
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'dos_ef': -0.000917,
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'decomposition': ' AcTeCl ',
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'elements': ['Ac', 'Ac', 'Te', 'Te', 'Cl', 'Cl'],
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{'mat_id': 'agm2000136324',
'prototype_id': 'ABC_11316_spg59',
'location': 'runs_ml_1/ternaries/ABC/F/FTeAc/xxx_02a-00_agm2000136324',
'formula': 'AcTeF',
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'spg': 129,
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'stress': [[0.26504955, 0.0, 0.0],
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'decomposition': ' AcTeF ',
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{'mat_id': 'agm2000136671',
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'location': 'runs_ml_1/ternaries/ABC/H/HTeAc/xxx_02a-00_agm2000136671',
'formula': 'AcTeH',
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'decomposition': ' AcTeH ',
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{'mat_id': 'agm2000137804',
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'location': 'runs_ml_1/ternaries/ABC/Te/TeIAc/xxx_02a-00_agm2000137804',
'formula': 'AcTeI',
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'spg': 59,
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'decomposition': ' Ac2Te3 AcI3 ',
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{'mat_id': 'agm2000121481',
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'location': 'runs_ml_1/binaries/AB/Ac/AcTh/xxx_02a-00_agm2000121481',
'formula': 'AcTh',
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'dos_ef': 5.9222918,
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'decomposition': ' Ac Th ',
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'elements': ['Ac', 'Ac', 'Th', 'Th'],
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{'mat_id': 'agm2000123032',
'prototype_id': 'AB2_5907_spg164',
'location': 'runs_ml_1/binaries/AB2/Ac/AcTh2/xxx_02a-00_agm2000123032',
'formula': 'AcTh2',
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'spg': 164,
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'total_mag': 3.4200000000000005e-05,
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'dos_ef': 13.7823305,
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'decomposition': ' Ac Th ',
'id': 'agm2000123032',
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'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000142523',
'prototype_id': 'ABC6_1021_spg149',
'location': 'runs_ml_1/ternaries/ABC6/Br/Br6AcTh/xxx_02a-00_agm2000142523',
'formula': 'AcThBr6',
'elements': ['Ac', 'Th', 'Br'],
'spg': 149,
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'stress': [[0.10667232, 1e-08, 0.0],
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'decomposition': ' ThBr2 ThBr4 AcBr3 ',
'id': 'agm2000142523',
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'elements': ['Ac', 'Th', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br'],
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'angles': [90.0, 90.0, 120.0],
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'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000144756',
'prototype_id': 'ABC6_1025_spg149',
'location': 'runs_ml_1/ternaries/ABC6/I/I6AcTh/xxx_02a-00_agm2000144756',
'formula': 'AcThI6',
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'dos_ef': 6.501555,
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'decomposition': ' ThI3 AcI3 ',
'id': 'agm2000144756',
'atoms': {'lattice_mat': [[7.97676271, 3.0000000000000004e-08, 0.0],
[-3.9883820500000002, 6.90807988, 0.0],
[0.0, 0.0, 18.75923818]],
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[0.33333333, 0.66666666, 0.50000001],
[0.32973655, 0.98033633, 0.60019698],
[0.65059981, 0.67026347, 0.60019697],
[0.01966364, 0.34940018, 0.60019698],
[0.32973656, 0.3494002, 0.39980301],
[0.01966363, 0.67026344, 0.39980301],
[0.65059982, 0.9803363700000001, 0.39980301]],
'elements': ['Ac', 'Th', 'I', 'I', 'I', 'I', 'I', 'I'],
'abc': [7.97676, 7.976763, 18.75924],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000145841',
'prototype_id': 'ABC6_1025_spg149',
'location': 'runs_ml_1/ternaries/ABC6/Ti/TiBr6Ac/xxx_02a-00_agm2000145841',
'formula': 'AcTiBr6',
'elements': ['Ac', 'Ti', 'Br'],
'spg': 149,
'nsites': 8,
'stress': [[0.1317664, 1e-08, 0.0],
[1e-08, 0.1317664, 0.0],
[0.0, 0.0, -0.06040801]],
'energy_total': -34.52518244,
'total_mag': 1.0000875,
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'dos_ef': 7.012586,
'energy_corrected': -34.52518,
'e_above_hull': 0.08645471,
'e_form': -1.5605707999999998,
'e_phase_separation': 0.08645471,
'decomposition': ' TiBr3 AcBr3 ',
'id': 'agm2000145841',
'atoms': {'lattice_mat': [[7.34746291, -1e-08, 0.0],
[-3.67373107, 6.36308947, 0.0],
[0.0, 0.0, 18.10186482]],
'coords': [[0.0, 0.0, 0.50000001],
[0.33333333, 0.66666665, 0.50000002],
[0.33110415, 0.95214306, 0.58567804],
[0.62103892, 0.66889585, 0.58567804],
[0.04785693, 0.37896107, 0.58567804],
[0.33110417000000003, 0.37896108, 0.41432195],
[0.047856920000000004, 0.66889583, 0.41432195],
[0.6210389, 0.95214308, 0.41432195]],
'elements': ['Ac', 'Ti', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br'],
'abc': [7.34746, 7.347463, 18.10186],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000142258',
'prototype_id': 'ABC5_1397_spg51',
'location': 'runs_ml_1/ternaries/ABC5/Ti/TiI5Ac/xxx_02a-00_agm2000142258',
'formula': 'AcTiI5',
'elements': ['Ac', 'Ti', 'I'],
'spg': 51,
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'stress': [[0.08450159, 0.0, 0.0],
[0.0, 0.12896454000000002, 0.0],
[0.0, 0.0, -0.08171925000000001]],
'energy_total': -55.45698315,
'total_mag': 4.0031557,
'band_gap_ind': 0.19310000000000002,
'band_gap_dir': 0.2199,
'dos_ef': 6.7401004,
'energy_corrected': -55.45698,
'e_above_hull': 0.05653794,
'e_form': -1.1392138,
'e_phase_separation': 0.05653794,
'decomposition': ' TiI3 Ti AcI3 ',
'id': 'agm2000142258',
'atoms': {'lattice_mat': [[4.41401499, -0.0, 0.0],
[4.9e-07, 17.47522908, 0.0],
[0.0, 0.0, 20.35974594]],
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[0.0, 0.93685816, 0.57870285],
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[0.5, 0.14146852000000001, 0.57490429],
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[1.0, 0.06314184, 0.42129715],
[1.0, 0.5631418300000001, 0.57870286],
[0.5, 0.75, 0.63162605],
[0.5, 0.25, 0.36837395]],
'elements': ['Ac',
'Ac',
'Ti',
'Ti',
'I',
'I',
'I',
'I',
'I',
'I',
'I',
'I',
'I',
'I'],
'abc': [4.41401, 17.47523, 20.35975],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000145891',
'prototype_id': 'ABC6_1025_spg149',
'location': 'runs_ml_1/ternaries/ABC6/Ti/TiI6Ac/xxx_02a-00_agm2000145891',
'formula': 'AcTiI6',
'elements': ['Ac', 'Ti', 'I'],
'spg': 149,
'nsites': 8,
'stress': [[0.07413156, 0.0, 0.0],
[0.0, 0.07413156, 0.0],
[0.0, 0.0, -0.01831814]],
'energy_total': -30.14632147,
'total_mag': 1.0000845,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0,
'dos_ef': 6.62963,
'energy_corrected': -30.146322,
'e_above_hull': 0.07167429,
'e_form': -1.1052749,
'e_phase_separation': 0.07167429,
'decomposition': ' TiI3 AcI3 ',
'id': 'agm2000145891',
'atoms': {'lattice_mat': [[7.84003379, -0.0, 0.0],
[-3.92001713, 6.78966837, 0.0],
[0.0, 0.0, 18.399145269999998]],
'coords': [[0.9999999900000001, 0.99999998, 0.50000001],
[0.33333335000000003, 0.6666666800000001, 0.50000002],
[0.3341783, 0.95862667, 0.59237236],
[0.62444837, 0.6658217, 0.59237236],
[0.04137331, 0.3755516, 0.59237236],
[0.33417832000000003, 0.37555161, 0.40762763],
[0.041373299999999995, 0.66582169, 0.40762763],
[0.62444837, 0.9586266999999999, 0.40762763]],
'elements': ['Ac', 'Ti', 'I', 'I', 'I', 'I', 'I', 'I'],
'abc': [7.84003, 7.840037, 18.39915],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000135740',
'prototype_id': 'AB2C6D6_75_spg162',
'location': 'runs_ml_1/quaternaries/AB2C6D6/H/H6O6Tl2Ac/xxx_02a-00_agm2000135740',
'formula': 'AcTl2(HO)6',
'elements': ['Ac', 'Tl', 'H', 'O'],
'spg': 162,
'nsites': 15,
'stress': [[0.13538013000000002, -2.4e-07, 0.0],
[2.5e-07, 0.13538013000000002, 0.0],
[0.0, 0.0, -0.48037149999999995]],
'energy_total': -77.31532192,
'total_mag': 1e-07,
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'dos_ef': 6.905158,
'energy_corrected': -81.52906,
'e_above_hull': 0.12672392,
'e_form': -1.5666951,
'e_phase_separation': 0.12672392,
'decomposition': ' Tl4O3 AcHO2 H2O ',
'id': 'agm2000135740',
'atoms': {'lattice_mat': [[6.96955158, -1.87e-06, 0.0],
[-3.48477387, 6.03580968, 0.0],
[0.0, 0.0, 19.35704683]],
'coords': [[1e-08, 2e-08, 0.49999999],
[0.66666667, 0.33333334000000003, 0.49883532],
[0.33333334000000003, 0.66666666, 0.50116468],
[0.63986619, 0.9941517200000001, 0.38745579],
[0.35428551, 0.36013378, 0.38745579999999996],
[0.00584829, 0.64571449, 0.38745579999999996],
[0.36013379, 0.00584829, 0.6125442],
[0.64571446, 0.6398661999999999, 0.6125442],
[0.9941517200000001, 0.35428551, 0.6125442],
[0.68764073, 0.99613511, 0.43475715000000004],
[0.30849442, 0.3123593, 0.43475716000000003],
[0.0038648700000000003, 0.69150555, 0.43475716000000003],
[0.31235931, 0.0038648999999999997, 0.56524285],
[0.6915055800000001, 0.68764073, 0.56524285],
[0.9961350999999999, 0.30849443, 0.56524285]],
'elements': ['Ac',
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'Tl',
'H',
'H',
'H',
'H',
'H',
'H',
'O',
'O',
'O',
'O',
'O',
'O'],
'abc': [6.96955, 6.96955, 19.35705],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000122915',
'prototype_id': 'AB_3914_spg8',
'location': 'runs_ml_1/binaries/AB/Tm/TmAc/xxx_02a-00_agm2000122915',
'formula': 'AcTm',
'elements': ['Ac', 'Tm'],
'spg': 156,
'nsites': 2,
'stress': [[0.2778091, 0.01430151, 0.00790672],
[0.01430152, 0.3109302, 0.02939144],
[0.00790663, 0.02939146, -0.0165487]],
'energy_total': -7.27067197,
'total_mag': 0.20751529999999999,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0775,
'dos_ef': 3.7156804,
'energy_corrected': -7.270672,
'e_above_hull': 0.6546343,
'e_form': 0.6546343,
'e_phase_separation': 0.6546343,
'decomposition': ' Ac Tm ',
'id': 'agm2000122915',
'atoms': {'lattice_mat': [[3.74423455, -0.00574658, 0.0],
[1.87670416, 3.23871373, 0.0],
[0.0, 0.0, 17.7772551]],
'coords': [[0.5229131300000001, 0.31294699, 0.42188739999999997],
[0.8564391, 0.64578786, 0.5781126]],
'elements': ['Ac', 'Tm'],
'abc': [3.744234, 3.74316, 17.77726],
'angles': [90.0, 90.0, 59.9974],
'cartesian': False,
'props': ['', '']}},
{'mat_id': 'agm2000125888',
'prototype_id': 'AB2_4072_spg25',
'location': 'runs_ml_1/binaries/AB2/Tm/Tm2Ac/xxx_02a-00_agm2000125888',
'formula': 'AcTm2',
'elements': ['Ac', 'Tm'],
'spg': 47,
'nsites': 6,
'stress': [[0.1998954, 0.00574702, 0.0],
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[0.0, 0.0, -0.05947201]],
'energy_total': -20.79188531,
'total_mag': 0.6389946,
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'band_gap_dir': 0.0014,
'dos_ef': 10.681215,
'energy_corrected': -20.791885,
'e_above_hull': 0.8851673600000001,
'e_form': 0.8851673600000001,
'e_phase_separation': 0.8851673600000001,
'decomposition': ' Ac Tm ',
'id': 'agm2000125888',
'atoms': {'lattice_mat': [[6.18261756, 0.8260586, 0.0],
[3.48910484, 6.45211576, 0.0],
[0.0, 0.0, 18.37832653]],
'coords': [[0.5, 0.5, 0.5],
[0.5, 0.0, 0.5],
[4.5999999999999994e-07, 0.49999259, 0.40808939],
[0.99999954, 0.5000074, 0.59191061],
[4.2999999999999996e-07, 0.9999925900000001, 0.59190818],
[0.99999954, 7.419999999999999e-06, 0.40809182]],
'elements': ['Ac', 'Ac', 'Tm', 'Tm', 'Tm', 'Tm'],
'abc': [6.237561, 7.335099, 18.37833],
'angles': [90.0, 90.0, 53.9867],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000141829',
'prototype_id': 'ABC5_1397_spg51',
'location': 'runs_ml_1/ternaries/ABC5/I/I5TmAc/xxx_02a-00_agm2000141829',
'formula': 'AcTmI5',
'elements': ['Ac', 'Tm', 'I'],
'spg': 51,
'nsites': 14,
'stress': [[0.20774055, 0.0, 0.0],
[0.0, 0.22230981, 0.0],
[0.0, 0.0, -0.06810341]],
'energy_total': -51.55722009,
'total_mag': -1.7e-06,
'band_gap_ind': 0.0,
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'dos_ef': 3.8958797,
'energy_corrected': -51.55722,
'e_above_hull': 0.07524612500000001,
'e_form': -1.3497193,
'e_phase_separation': 0.07524612500000001,
'decomposition': ' TmI3 Tm AcI3 ',
'id': 'agm2000141829',
'atoms': {'lattice_mat': [[4.18919054, 0.0, 0.0],
[-1.8e-07, 18.06261076, 0.0],
[0.0, 0.0, 21.10653456]],
'coords': [[1e-08, 0.75, 0.52568434],
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[0.5, 0.99999998, 0.49999998],
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[0.5, 0.75, 0.64465981],
[0.50000001, 0.25, 0.35534019]],
'elements': ['Ac',
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'Tm',
'I',
'I',
'I',
'I',
'I',
'I',
'I',
'I',
'I',
'I'],
'abc': [4.18919, 18.06261, 21.10653],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000144999',
'prototype_id': 'ABC6_1025_spg149',
'location': 'runs_ml_1/ternaries/ABC6/I/I6TmAc/xxx_02a-00_agm2000144999',
'formula': 'AcTmI6',
'elements': ['Ac', 'Tm', 'I'],
'spg': 149,
'nsites': 8,
'stress': [[0.1902665, -1e-08, 0.0],
[-1e-08, 0.19026649, 0.0],
[0.0, 0.0, 0.00191603]],
'energy_total': -29.50437768,
'total_mag': 1.6e-06,
'band_gap_ind': 3.5758,
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'dos_ef': 0.0,
'energy_corrected': -29.504377,
'e_above_hull': 0.024832701000000002,
'e_form': -1.4529594,
'e_phase_separation': 0.024832701000000002,
'decomposition': ' TmI3 AcI3 ',
'id': 'agm2000144999',
'atoms': {'lattice_mat': [[8.0332044, 0.0, 0.0],
[-4.01660239, 6.95695867, 0.0],
[0.0, 0.0, 18.58854207]],
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[0.32110446, 0.96251372, 0.59652564],
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[0.03748626, 0.35859072000000003, 0.59652564],
[0.32110449, 0.35859075, 0.40347435],
[0.03748625, 0.67889552, 0.40347436000000003],
[0.64140928, 0.9625137500000001, 0.40347435]],
'elements': ['Ac', 'Tm', 'I', 'I', 'I', 'I', 'I', 'I'],
'abc': [8.0332, 8.033204, 18.58854],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000142524',
'prototype_id': 'ABC6_1021_spg149',
'location': 'runs_ml_1/ternaries/ABC6/Br/Br6AcU/xxx_02a-00_agm2000142524',
'formula': 'AcUBr6',
'elements': ['Ac', 'U', 'Br'],
'spg': 149,
'nsites': 8,
'stress': [[0.19695833000000001, 1e-08, 0.0],
[1e-08, 0.1969583, 0.0],
[0.0, 0.0, -0.09369768]],
'energy_total': -38.45428515,
'total_mag': 3.0000005,
'band_gap_ind': 0.5067,
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'dos_ef': 1.0189083,
'energy_corrected': -38.454285,
'e_above_hull': 0.052819785,
'e_form': -1.6275518,
'e_phase_separation': 0.052819785,
'decomposition': ' UBr3 AcBr3 ',
'id': 'agm2000142524',
'atoms': {'lattice_mat': [[7.87060927, 1e-08, 0.0],
[-3.93530424, 6.81614717, 0.0],
[0.0, 0.0, 18.37842084]],
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[0.2953554, 0.94912577, 0.59191271],
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[0.05087422, 0.34622961, 0.59191271],
[0.29535542, 0.34622963, 0.40808729],
[0.05087422, 0.70464458, 0.40808729],
[0.65377037, 0.94912577, 0.40808729]],
'elements': ['Ac', 'U', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br'],
'abc': [7.87061, 7.870609, 18.37842],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000144757',
'prototype_id': 'ABC6_1025_spg149',
'location': 'runs_ml_1/ternaries/ABC6/I/I6AcU/xxx_02a-00_agm2000144757',
'formula': 'AcUI6',
'elements': ['Ac', 'U', 'I'],
'spg': 149,
'nsites': 8,
'stress': [[0.22015154, 0.0, 0.0],
[0.0, 0.22015153, 0.0],
[0.0, 0.0, -0.09319158]],
'energy_total': -34.04065887,
'total_mag': 3.0000026,
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'dos_ef': 1.4409266,
'energy_corrected': -34.040657,
'e_above_hull': 0.02838401,
'e_form': -1.1679102,
'e_phase_separation': 0.02838401,
'decomposition': ' UI3 AcI3 ',
'id': 'agm2000144757',
'atoms': {'lattice_mat': [[8.22389831, 0.0, 0.0],
[-4.11194901, 7.12210462, 0.0],
[0.0, 0.0, 18.69890572]],
'coords': [[0.9999999700000001, 0.99999998, 0.50000002],
[0.33333332, 0.66666665, 0.50000002],
[0.31025477, 0.96379337, 0.598907],
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[0.03620661, 0.34646139, 0.598907],
[0.31025481, 0.34646142, 0.40109298],
[0.036206590000000004, 0.6897451800000001, 0.40109298],
[0.6535386, 0.9637934100000001, 0.40109298]],
'elements': ['Ac', 'U', 'I', 'I', 'I', 'I', 'I', 'I'],
'abc': [8.2239, 8.223895, 18.69891],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000145935',
'prototype_id': 'ABC6_1025_spg149',
'location': 'runs_ml_1/ternaries/ABC6/V/VBr6Ac/xxx_02a-00_agm2000145935',
'formula': 'AcVBr6',
'elements': ['Ac', 'V', 'Br'],
'spg': 149,
'nsites': 8,
'stress': [[0.119346, 0.0, 0.0],
[0.0, 0.119346, 0.0],
[0.0, 0.0, -0.07382017]],
'energy_total': -34.37610821,
'total_mag': 2.0000005,
'band_gap_ind': 0.0,
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'dos_ef': 11.36304,
'energy_corrected': -34.37611,
'e_above_hull': 0.08598702400000001,
'e_form': -1.3889767,
'e_phase_separation': 0.08598702400000001,
'decomposition': ' VBr3 AcBr3 ',
'id': 'agm2000145935',
'atoms': {'lattice_mat': [[7.30158681, -0.0, 0.0],
[-3.65079319, 6.3233597, 0.0],
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'coords': [[0.9999999900000001, 0.99999998, 0.50000001],
[0.33333333, 0.66666666, 0.50000002],
[0.3327804, 0.94941018, 0.58495364],
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[0.05058981, 0.38337022, 0.58495364],
[0.33278044, 0.38337023000000003, 0.41504635],
[0.05058979, 0.66721956, 0.41504635],
[0.61662976, 0.9494102, 0.41504635]],
'elements': ['Ac', 'V', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br'],
'abc': [7.30159, 7.301585, 18.07027],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000145983',
'prototype_id': 'ABC6_1021_spg149',
'location': 'runs_ml_1/ternaries/ABC6/V/VI6Ac/xxx_02a-00_agm2000145983',
'formula': 'AcVI6',
'elements': ['Ac', 'V', 'I'],
'spg': 149,
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{'mat_id': 'agm2000122949',
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{'mat_id': 'agm2000125964',
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'decomposition': ' Ac Y ',
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{'mat_id': 'agm2000128169',
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'decomposition': ' Ac Y ',
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{'mat_id': 'agm2000138606',
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'decomposition': ' Y2Br3 Y AcBr3 ',
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{'mat_id': 'agm2000141140',
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'decomposition': ' Y2Br3 YBr3 AcBr3 ',
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{'mat_id': 'agm2000143118',
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'decomposition': ' YBr3 AcBr3 ',
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{'mat_id': 'agm2000141644',
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{'mat_id': 'agm2000140845',
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{'mat_id': 'agm2000142321',
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'decomposition': ' YI2 AcI3 ',
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{'mat_id': 'agm2000146024',
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'decomposition': ' YI3 AcI3 ',
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{'mat_id': 'agm2000122972',
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'decomposition': ' AcZn ',
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{'mat_id': 'agm2000143152',
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{'mat_id': 'agm2000071654',
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{'mat_id': 'agm2000071655',
'prototype_id': 'AB2C2_3119_spg47',
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'formula': 'Ag2As2W',
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'decomposition': ' As3W2 Ag As ',
'id': 'agm2000071655',
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{'mat_id': 'agm2000083803',
'prototype_id': 'AB2C2_3156_spg115',
'location': 'runs_3/spg13/As/As2Ag2W/xxx_02a-00_agm2000083803',
'formula': 'Ag2As2W',
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'decomposition': ' As3W2 Ag As ',
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'angles': [90.0, 90.0, 90.0],
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{'mat_id': 'agm2000073365',
'prototype_id': 'AB2C3_3169_spg38',
'location': 'runs_3/spg11/As/As3Ag2W/xxx_02a-00_agm2000073365',
'formula': 'Ag2As3W',
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'decomposition': ' As3W2 Ag As ',
'id': 'agm2000073365',
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'angles': [90.0, 90.0, 105.5217],
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'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000073366',
'prototype_id': 'AB2C3_3573_spg35',
'location': 'runs_3/spg11/As/As3Ag2W/xxx_02a-00_agm2000073366',
'formula': 'Ag2As3W',
'elements': ['Ag', 'As', 'W'],
'spg': 35,
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'decomposition': ' As3W2 Ag As ',
'id': 'agm2000073366',
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'angles': [90.0, 90.0, 70.5008],
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{'mat_id': 'agm2000075132',
'prototype_id': 'A2B3C4_1552_spg1',
'location': 'runs_3/spg11/As/As4Ag2Pb3/xxx_02a-00_agm2000075132',
'formula': 'Ag2As4Pb3',
'elements': ['Ag', 'As', 'Pb'],
'spg': 1,
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'dos_ef': 2.0734794,
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'decomposition': ' As2Pb3 Ag As ',
'id': 'agm2000075132',
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'elements': ['Ag', 'Ag', 'As', 'As', 'As', 'As', 'Pb', 'Pb', 'Pb'],
'abc': [5.43831, 5.419315, 21.7369],
'angles': [90.0, 90.0, 116.1887],
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'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000075133',
'prototype_id': 'A2B3C4_1553_spg6',
'location': 'runs_3/spg11/As/As4Ag2Pb3/xxx_02a-00_agm2000075133',
'formula': 'Ag2As4Pb3',
'elements': ['Ag', 'As', 'Pb'],
'spg': 6,
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'stress': [[1.0798191, -3.5199999999999998e-06, 0.0],
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'total_mag': -1.1e-06,
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'dos_ef': 1.3218771,
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'decomposition': ' As2Pb3 Ag As ',
'id': 'agm2000075133',
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'elements': ['Ag', 'Ag', 'As', 'As', 'As', 'As', 'Pb', 'Pb', 'Pb'],
'abc': [6.29296, 7.35514, 18.13911],
'angles': [90.0, 90.0, 90.0002],
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{'mat_id': 'agm2000075131',
'prototype_id': 'A2B3C4_1411_spg6',
'location': 'runs_3/spg11/As/As4Ag2Pb3/xxx_02a-00_agm2000075131',
'formula': 'Ag2As4Pb3',
'elements': ['Ag', 'As', 'Pb'],
'spg': 6,
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'stress': [[0.9990081, 5e-08, 0.0],
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'dos_ef': 2.194979,
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'decomposition': ' As2Pb3 Ag As ',
'id': 'agm2000075131',
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{'mat_id': 'agm2000075139',
'prototype_id': 'AB2C4_2281_spg1',
'location': 'runs_3/spg11/As/As4Ag2W/xxx_02a-00_agm2000075139',
'formula': 'Ag2As4W',
'elements': ['Ag', 'As', 'W'],
'spg': 8,
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'decomposition': ' As3W2 Ag As ',
'id': 'agm2000075139',
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'elements': ['Ag', 'Ag', 'As', 'As', 'As', 'As', 'W'],
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'angles': [90.0, 90.0, 106.0025],
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'props': ['', '', '', '', '', '', '']}},
{'mat_id': 'agm2000075140',
'prototype_id': 'AB2C4_2179_spg1',
'location': 'runs_3/spg11/As/As4Ag2W/xxx_02a-00_agm2000075140',
'formula': 'Ag2As4W',
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'decomposition': ' As3W2 Ag As ',
'id': 'agm2000075140',
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'elements': ['Ag', 'Ag', 'As', 'As', 'As', 'As', 'W'],
'abc': [4.287476, 6.49712, 18.57186],
'angles': [90.0, 90.0, 98.1445],
'cartesian': False,
'props': ['', '', '', '', '', '', '']}},
{'mat_id': 'agm2000075141',
'prototype_id': 'AB2C4_2202_spg6',
'location': 'runs_3/spg11/As/As4Ag2W/xxx_02a-00_agm2000075141',
'formula': 'Ag2As4W',
'elements': ['Ag', 'As', 'W'],
'spg': 25,
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'stress': [[0.73049366, 9.99e-06, -8e-08],
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'total_mag': -1.9500000000000003e-05,
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'dos_ef': 3.048429,
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'decomposition': ' As3W2 Ag As ',
'id': 'agm2000075141',
'atoms': {'lattice_mat': [[7.8626433, -1.83e-06, 0.0],
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'elements': ['Ag', 'Ag', 'As', 'As', 'As', 'As', 'W'],
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'angles': [90.0, 90.0, 89.9994],
'cartesian': False,
'props': ['', '', '', '', '', '', '']}},
{'mat_id': 'agm2000095035',
'prototype_id': 'AB2C3_3822_spg6',
'location': 'runs_3/spg29/As/AsBr3Ag2/xxx_02a-00_agm2000095035',
'formula': 'Ag2AsBr3',
'elements': ['Ag', 'As', 'Br'],
'spg': 26,
'nsites': 12,
'stress': [[0.39193523, 2e-08, 0.0],
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'energy_total': -32.71827557,
'total_mag': 0.0,
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'dos_ef': -0.0601696,
'energy_corrected': -32.718277,
'e_above_hull': 0.16146529,
'e_form': -0.16474729999999999,
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'decomposition': ' AsBr3 As AgBr ',
'id': 'agm2000095035',
'atoms': {'lattice_mat': [[6.34284109, -4e-08, 0.0],
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'elements': ['Ag',
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'abc': [6.34284, 8.16522, 20.58466],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000075635',
'prototype_id': 'AB2C3_3604_spg1',
'location': 'runs_3/spg11/As/AsBr3Ag2/xxx_02a-00_agm2000075635',
'formula': 'Ag2AsBr3',
'elements': ['Ag', 'As', 'Br'],
'spg': 1,
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'stress': [[0.5093833, 0.01996635, 0.02514854],
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'energy_total': -16.25148749,
'total_mag': 0.0,
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'dos_ef': -0.0037545,
'energy_corrected': -16.251488,
'e_above_hull': 0.17940699999999998,
'e_form': -0.14680558,
'e_phase_separation': 0.17940699999999998,
'decomposition': ' AsBr3 As AgBr ',
'id': 'agm2000075635',
'atoms': {'lattice_mat': [[6.50286165, -0.7386783, 0.0],
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'elements': ['Ag', 'Ag', 'As', 'Br', 'Br', 'Br'],
'abc': [6.54468, 4.184315, 20.55467],
'angles': [90.0, 90.0, 101.9723],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000102519',
'prototype_id': 'AB2C3_3311_spg115',
'location': 'runs_3/spg34/As/AsBr3Ag2/xxx_02a-00_agm2000102519',
'formula': 'Ag2AsBr3',
'elements': ['Ag', 'As', 'Br'],
'spg': 38,
'nsites': 12,
'stress': [[0.45699376, 6.3e-07, 0.0],
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[0.0, 0.0, -0.07882468000000001]],
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'dos_ef': -0.059784399999999994,
'energy_corrected': -32.3916,
'e_above_hull': 0.18868825,
'e_form': -0.13752435,
'e_phase_separation': 0.18868825,
'decomposition': ' AsBr3 As AgBr ',
'id': 'agm2000102519',
'atoms': {'lattice_mat': [[8.31809361, 1.47e-06, 0.0],
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'angles': [90.0, 90.0, 89.9999],
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'props': ['', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000084424',
'prototype_id': 'AB2C3_3756_spg8',
'location': 'runs_3/spg13/As/AsBr3Ag2/xxx_02a-00_agm2000084424',
'formula': 'Ag2AsBr3',
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'spg': 8,
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'total_mag': 2e-07,
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'dos_ef': -3.2e-06,
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'e_above_hull': 0.19340074000000002,
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'decomposition': ' AsBr3 As AgBr ',
'id': 'agm2000084424',
'atoms': {'lattice_mat': [[10.18624533, 0.00068002, 0.0],
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'elements': ['As',
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'angles': [90.0, 90.0, 90.0009],
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'props': ['', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000131145',
'prototype_id': 'AB2C6_3507_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/As/AsBr6Ag2/xxx_02a-00_agm2000131145',
'formula': 'Ag2AsBr6',
'elements': ['Ag', 'As', 'Br'],
'spg': 162,
'nsites': 9,
'stress': [[0.355718, -1.1e-07, 0.0],
[-1.1e-07, 0.35571749999999996, 0.0],
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'total_mag': 0.0061807,
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'dos_ef': 14.415458,
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'e_above_hull': 0.046356164000000005,
'e_form': -0.3035225,
'e_phase_separation': 0.046356164000000005,
'decomposition': ' AsBr3 Br AgBr ',
'id': 'agm2000131145',
'atoms': {'lattice_mat': [[6.92140379, 1e-08, 0.0],
[-3.46070369, 5.9941073, 0.0],
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'elements': ['Ag', 'Ag', 'As', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br'],
'abc': [6.9214, 6.921402, 18.13098],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000052794',
'prototype_id': 'AB2C3_3175_spg6',
'location': 'runs_3/spg04/Cl/Cl3AsAg2/xxx_02a-00_agm2000052794',
'formula': 'Ag2AsCl3',
'elements': ['Ag', 'As', 'Cl'],
'spg': 38,
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'dos_ef': 0.690344,
'energy_corrected': -17.648397,
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'e_form': -0.5891365,
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'decomposition': ' AsCl3 Ag ',
'id': 'agm2000052794',
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'elements': ['Ag', 'Ag', 'As', 'Cl', 'Cl', 'Cl'],
'abc': [3.741407, 5.837267, 21.71868],
'angles': [90.0, 90.0, 108.9564],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000095926',
'prototype_id': 'AB2C3_3887_spg51',
'location': 'runs_3/spg29/Cl/Cl3AsAg2/xxx_02a-00_agm2000095926',
'formula': 'Ag2AsCl3',
'elements': ['Ag', 'As', 'Cl'],
'spg': 26,
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'stress': [[0.63987947, -2.25e-06, 0.0],
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'dos_ef': -0.0406548,
'energy_corrected': -35.150124,
'e_above_hull': 0.20033324,
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'decomposition': ' AsCl3 Ag ',
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'elements': ['Ag',
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'angles': [90.0, 90.0, 90.0002],
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'props': ['', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000086222',
'prototype_id': 'AB2C3_3747_spg8',
'location': 'runs_3/spg13/Cl/Cl3AsAg2/xxx_02a-00_agm2000086222',
'formula': 'Ag2AsCl3',
'elements': ['Ag', 'As', 'Cl'],
'spg': 8,
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'stress': [[0.62495804, 1e-08, 0.0],
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'decomposition': ' AsCl3 Ag ',
'id': 'agm2000086222',
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'elements': ['Ag',
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'angles': [90.0, 90.0, 90.0],
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'props': ['', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000131621',
'prototype_id': 'AB2C6_3507_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/Cl/Cl6AsAg2/xxx_02a-00_agm2000131621',
'formula': 'Ag2AsCl6',
'elements': ['Ag', 'As', 'Cl'],
'spg': 162,
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'stress': [[0.3859884, 2e-08, 0.0],
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'dos_ef': 15.794397,
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'decomposition': ' Ag2Cl3 AsCl3 ',
'id': 'agm2000131621',
'atoms': {'lattice_mat': [[6.65877777, -1e-08, 0.0],
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'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000077811',
'prototype_id': 'ABC2_9886_spg6',
'location': 'runs_3/spg11/F/FAsAg2/xxx_02a-00_agm2000077811',
'formula': 'Ag2AsF',
'elements': ['Ag', 'As', 'F'],
'spg': 25,
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'decomposition': ' Ag AsF3 As ',
'id': 'agm2000077811',
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'elements': ['Ag', 'Ag', 'As', 'F'],
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'props': ['', '', '', '']}},
{'mat_id': 'agm2000088162',
'prototype_id': 'AB2C3_4040_spg8',
'location': 'runs_3/spg13/F/F3AsAg2/xxx_02a-00_agm2000088162',
'formula': 'Ag2AsF3',
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'spg': 8,
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'stress': [[0.275391, 1e-08, 0.0],
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'dos_ef': 1.4003017,
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'decomposition': ' Ag AsF3 ',
'id': 'agm2000088162',
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'elements': ['Ag',
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'angles': [90.0, 90.0, 90.0],
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'props': ['', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000104789',
'prototype_id': 'AB2C3_4326_spg38',
'location': 'runs_3/spg34/F/F3AsAg2/xxx_02a-00_agm2000104789',
'formula': 'Ag2AsF3',
'elements': ['Ag', 'As', 'F'],
'spg': 38,
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'stress': [[0.5864121999999999, 0.0, 0.0],
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'energy_total': -43.26039203,
'total_mag': -6e-07,
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'dos_ef': 2.7217495,
'energy_corrected': -43.26039,
'e_above_hull': 0.49731308,
'e_form': -1.1694199,
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'decomposition': ' Ag AsF3 ',
'id': 'agm2000104789',
'atoms': {'lattice_mat': [[3.0259796, 0.0, 0.0],
[-1.3e-07, 7.99406842, 0.0],
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'elements': ['Ag',
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'abc': [3.02598, 7.99407, 20.61255],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000075625',
'prototype_id': 'ABC2_9850_spg6',
'location': 'runs_3/spg11/As/AsAg2I/xxx_02a-00_agm2000075625',
'formula': 'Ag2AsI',
'elements': ['Ag', 'As', 'I'],
'spg': 25,
'nsites': 8,
'stress': [[0.6920179, 6.8e-07, 1e-08],
[6.8e-07, 0.5225015, 0.00455081],
[1e-08, 0.00455079, -0.08857366]],
'energy_total': -21.94682205,
'total_mag': 8e-07,
'band_gap_ind': 0.10740000000000001,
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'dos_ef': 1.1879,
'energy_corrected': -21.946821,
'e_above_hull': 0.36110398,
'e_form': 0.23218551,
'e_phase_separation': 0.36110398,
'decomposition': ' Ag As AgI ',
'id': 'agm2000075625',
'atoms': {'lattice_mat': [[8.39065389, -3.02e-06, 0.0],
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'coords': [[0.67696395, 0.34679831, 0.47967084],
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'elements': ['Ag', 'Ag', 'Ag', 'Ag', 'As', 'As', 'I', 'I'],
'abc': [8.39065, 4.74816, 18.6907],
'angles': [90.0, 90.0, 89.9999],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000095015',
'prototype_id': 'AB2C3_3838_spg51',
'location': 'runs_3/spg29/As/AsAg2I3/xxx_02a-00_agm2000095015',
'formula': 'Ag2AsI3',
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{'mat_id': 'agm2000063318',
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'decomposition': ' AsI3 As AgI ',
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{'mat_id': 'agm2000084391',
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'decomposition': ' AsI3 As AgI ',
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{'mat_id': 'agm2000131144',
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'decomposition': ' AsI3 I AgI ',
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{'mat_id': 'agm2000130957',
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{'mat_id': 'agm2000092245',
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'decomposition': ' Ag Ag3P11 As ',
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{'mat_id': 'agm2000080206',
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'decomposition': ' Ag Ag3P11 As ',
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{'mat_id': 'agm2000100046',
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'decomposition': ' Ag Ag3P11 As ',
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{'mat_id': 'agm2000130983',
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'decomposition': ' Ag3AsS4 AsS2 AgS4 ',
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{'mat_id': 'agm2000130899',
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'location': 'runs_ml_1/ternaries/AB2C4/As/AsSe4Ag2/xxx_02a-00_agm2000130899',
'formula': 'Ag2AsSe4',
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'decomposition': ' Ag3AsSe3 Se As2Se3 ',
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{'mat_id': 'agm2000123033',
'prototype_id': 'AB2_3937_spg38',
'location': 'runs_ml_1/binaries/AB2/Ag/Ag2Au/xxx_02a-00_agm2000123033',
'formula': 'Ag2Au',
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'total_mag': 6e-07,
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'decomposition': ' Ag2Au ',
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'elements': ['Au', 'Ag', 'Ag'],
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{'mat_id': 'agm2000111860',
'prototype_id': 'A2B3_1148_spg6',
'location': 'runs_ml_1/binaries/A2B3/Ag/Ag2Au3/xxx_02a-00_agm2000111860',
'formula': 'Ag2Au3',
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'dos_ef': 1.1341611999999999,
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'decomposition': ' Ag2Au3 ',
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'elements': ['Au', 'Au', 'Au', 'Ag', 'Ag'],
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'angles': [90.0, 90.0, 150.1264],
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'props': ['', '', '', '', '']}},
{'mat_id': 'agm2000114144',
'prototype_id': 'A2B7_90_spg183',
'location': 'runs_ml_1/binaries/A2B7/Ag/Ag2Au7/xxx_02a-00_agm2000114144',
'formula': 'Ag2Au7',
'elements': ['Au', 'Ag'],
'spg': 183,
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'energy_total': -23.68795035,
'total_mag': 3e-07,
'band_gap_ind': 0.0,
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'dos_ef': 3.5313249,
'energy_corrected': -23.68795,
'e_above_hull': 0.5831855,
'e_form': 0.55067647,
'e_phase_separation': 0.5831855,
'decomposition': ' AgAu3 AgAu4 ',
'id': 'agm2000114144',
'atoms': {'lattice_mat': [[7.49378451, 0.0, 0.0],
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'elements': ['Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Ag', 'Ag'],
'abc': [7.49378, 7.493785, 17.66054],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000095507',
'prototype_id': 'AB2C3_3399_spg26',
'location': 'runs_3/spg29/Br/Br3Ag2Au/xxx_02a-00_agm2000095507',
'formula': 'Ag2AuBr3',
'elements': ['Ag', 'Au', 'Br'],
'spg': 26,
'nsites': 12,
'stress': [[0.85042036, -3e-07, 0.0],
[-3e-07, 0.85183376, 0.0],
[0.0, 0.0, -0.22338425]],
'energy_total': -30.61597588,
'total_mag': 1e-07,
'band_gap_ind': 2.0989,
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'dos_ef': 0.0,
'energy_corrected': -30.615976,
'e_above_hull': 0.046332415,
'e_form': -0.21824981000000002,
'e_phase_separation': 0.046332415,
'decomposition': ' AgBr AuBr ',
'id': 'agm2000095507',
'atoms': {'lattice_mat': [[7.19365241, -6.599999999999999e-07, 0.0],
[-1.8399999999999997e-06, 7.16044939, 0.0],
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'elements': ['Ag',
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'Br',
'Br'],
'abc': [7.19365, 7.16045, 20.0263],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000052240',
'prototype_id': 'AB2C3_3121_spg25',
'location': 'runs_3/spg04/Br/Br3Ag2Au/xxx_02a-00_agm2000052240',
'formula': 'Ag2AuBr3',
'elements': ['Ag', 'Au', 'Br'],
'spg': 25,
'nsites': 6,
'stress': [[0.7541135999999999, -0.04390353, 0.0],
[-0.04390348, 0.7375529, 0.0],
[0.0, 0.0, -0.19034354]],
'energy_total': -15.30263204,
'total_mag': 0.0,
'band_gap_ind': 2.032,
'band_gap_dir': 2.1292,
'dos_ef': 0.0,
'energy_corrected': -15.302632,
'e_above_hull': 0.047225066,
'e_form': -0.21735716,
'e_phase_separation': 0.047225066,
'decomposition': ' AgBr AuBr ',
'id': 'agm2000052240',
'atoms': {'lattice_mat': [[12.75660993, 0.46982145000000003, 0.0],
[-7.21629733, 1.8049768400000001, 0.0],
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[0.70575024, 0.21335992, 0.50000026],
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[0.67702178, 0.18446896000000002, 0.37465428],
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'elements': ['Ag', 'Ag', 'Au', 'Br', 'Br', 'Br'],
'abc': [12.765259, 7.438611, 20.01849],
'angles': [90.0, 90.0, 163.8478],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000085476',
'prototype_id': 'AB2C3_3357_spg8',
'location': 'runs_3/spg13/Br/Br3Ag2Au/xxx_02a-00_agm2000085476',
'formula': 'Ag2AuBr3',
'elements': ['Ag', 'Au', 'Br'],
'spg': 8,
'nsites': 12,
'stress': [[0.6987269500000001, 0.00566878, -0.01104241],
[0.00566882, 0.7119968, 0.0197531],
[-0.01104242, 0.01975311, -0.10199335]],
'energy_total': -30.32610563,
'total_mag': 0.0,
'band_gap_ind': 2.4355,
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'dos_ef': 0.0,
'energy_corrected': -30.326105,
'e_above_hull': 0.07048827,
'e_form': -0.19409396,
'e_phase_separation': 0.07048827,
'decomposition': ' AgBr AuBr ',
'id': 'agm2000085476',
'atoms': {'lattice_mat': [[9.10772021, -0.00096427, 0.0],
[-0.00042539, 8.27110898, 0.0],
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'coords': [[0.1638637, 0.5804251, 0.47208346],
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'elements': ['Ag',
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'Br',
'Br'],
'abc': [9.10772, 8.27111, 18.59765],
'angles': [90.0, 90.0, 90.009],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000130900',
'prototype_id': 'AB2C4_2187_spg111',
'location': 'runs_ml_1/ternaries/AB2C4/Br/Br4Ag2Au/xxx_02a-00_agm2000130900',
'formula': 'Ag2AuBr4',
'elements': ['Au', 'Br', 'Ag'],
'spg': 111,
'nsites': 7,
'stress': [[0.6071576, 0.0, 0.0],
[0.0, 0.6071576, 0.0],
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'total_mag': 0.0003851,
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'dos_ef': 11.946598999999999,
'energy_corrected': -16.428995,
'e_above_hull': 0.14761105,
'e_form': -0.10823286,
'e_phase_separation': 0.14761105,
'decomposition': ' AgAuBr4 AgBr AuBr ',
'id': 'agm2000130900',
'atoms': {'lattice_mat': [[6.0114608, 0.0, 0.0],
[0.0, 6.0114608, 0.0],
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'coords': [[0.0, 0.0, 0.5],
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'elements': ['Au', 'Br', 'Br', 'Br', 'Br', 'Ag', 'Ag'],
'abc': [6.01146, 6.01146, 18.43551],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '']}},
{'mat_id': 'agm2000131220',
'prototype_id': 'AB2C6_3507_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/Br/Br6Ag2Au/xxx_02a-00_agm2000131220',
'formula': 'Ag2AuBr6',
'elements': ['Ag', 'Au', 'Br'],
'spg': 162,
'nsites': 9,
'stress': [[0.5736742, -9e-08, 0.0],
[-9e-08, 0.57367414, 0.0],
[0.0, 0.0, -0.06440493]],
'energy_total': -20.0768954,
'total_mag': 1.4301163,
'band_gap_ind': 0.0,
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'dos_ef': 14.783139,
'energy_corrected': -20.076895,
'e_above_hull': 0.10383811,
'e_form': -0.11775316,
'e_phase_separation': 0.10383811,
'decomposition': ' AgAuBr4 Br AgBr ',
'id': 'agm2000131220',
'atoms': {'lattice_mat': [[7.02062588, -2e-08, 0.0],
[-3.51031383, 6.08003983, 0.0],
[0.0, 0.0, 18.01969335]],
'coords': [[0.33333333, 0.66666667, 0.5],
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'elements': ['Ag', 'Ag', 'Au', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br'],
'abc': [7.02063, 7.020624, 18.01969],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000052775',
'prototype_id': 'AB2C3_3127_spg6',
'location': 'runs_3/spg04/Cl/Cl3Ag2Au/xxx_02a-00_agm2000052775',
'formula': 'Ag2AuCl3',
'elements': ['Ag', 'Au', 'Cl'],
'spg': 6,
'nsites': 6,
'stress': [[0.9143880999999999, 0.02832421, 0.0],
[0.02832418, 0.87784773, 0.0],
[0.0, 0.0, -0.33914968]],
'energy_total': -16.34586007,
'total_mag': 0.0,
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'dos_ef': 0.0,
'energy_corrected': -16.34586,
'e_above_hull': 0.06163427,
'e_form': -0.60074097,
'e_phase_separation': 0.06163427,
'decomposition': ' AgAuCl4 AgCl Au ',
'id': 'agm2000052775',
'atoms': {'lattice_mat': [[10.00001731, 0.42492502, 0.0],
[3.37553748, 2.61802627, 0.0],
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'elements': ['Ag', 'Ag', 'Au', 'Cl', 'Cl', 'Cl'],
'abc': [10.009044, 4.271809, 19.73315],
'angles': [90.0, 90.0, 35.3635],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000095916',
'prototype_id': 'AB2C3_3855_spg26',
'location': 'runs_3/spg29/Cl/Cl3Ag2Au/xxx_02a-00_agm2000095916',
'formula': 'Ag2AuCl3',
'elements': ['Ag', 'Au', 'Cl'],
'spg': 26,
'nsites': 12,
'stress': [[0.79849106, 9e-08, 0.0],
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'energy_total': -32.57406987,
'total_mag': 0.0,
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'dos_ef': 0.0,
'energy_corrected': -32.57407,
'e_above_hull': 0.07143846,
'e_form': -0.5909367999999999,
'e_phase_separation': 0.07143846,
'decomposition': ' AgAuCl4 AgCl Au ',
'id': 'agm2000095916',
'atoms': {'lattice_mat': [[6.22588964, -3.7e-07, 0.0],
[1.2499999999999999e-06, 8.15412627, 0.0],
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'elements': ['Ag',
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'abc': [6.22589, 8.15413, 19.70723],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000086201',
'prototype_id': 'AB2C3_3299_spg8',
'location': 'runs_3/spg13/Cl/Cl3Ag2Au/xxx_02a-00_agm2000086201',
'formula': 'Ag2AuCl3',
'elements': ['Au', 'Ag', 'Cl'],
'spg': 8,
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'stress': [[0.6574285999999999,
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3.0000000000000004e-08],
[-6.599999999999999e-07, 0.6554101, -0.04036227],
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'energy_total': -32.56795109,
'total_mag': 0.0,
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'dos_ef': 0.0,
'energy_corrected': -32.56795,
'e_above_hull': 0.07194836,
'e_form': -0.5904269,
'e_phase_separation': 0.07194836,
'decomposition': ' AgAuCl4 AgCl Au ',
'id': 'agm2000086201',
'atoms': {'lattice_mat': [[10.09430582, -3.1699999999999997e-06, 0.0],
[-5.45e-06, 7.81248932, 0.0],
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'coords': [[8e-08, 0.61259187, 0.44428286],
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'elements': ['Au',
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'Cl',
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'abc': [10.09431, 7.81249, 18.06654],
'angles': [90.0, 90.0, 90.0001],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000103378',
'prototype_id': 'AB2C3_3244_spg187',
'location': 'runs_3/spg34/Cl/Cl3Ag2Au/xxx_02a-00_agm2000103378',
'formula': 'Ag2AuCl3',
'elements': ['Ag', 'Au', 'Cl'],
'spg': 38,
'nsites': 12,
'stress': [[1.5373492, 1.6e-07, 0.0],
[1.6e-07, 1.301636, 0.0],
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'energy_total': -32.09981824,
'total_mag': -1e-07,
'band_gap_ind': 0.5155000000000001,
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'dos_ef': -0.09966399999999999,
'energy_corrected': -32.09982,
'e_above_hull': 0.11095942600000001,
'e_form': -0.5514158,
'e_phase_separation': 0.11095942600000001,
'decomposition': ' AgAuCl4 AgCl Au ',
'id': 'agm2000103378',
'atoms': {'lattice_mat': [[4.47628727, -2e-08, 0.0],
[9.3e-07, 7.4264706, 0.0],
[0.0, 0.0, 21.51245925]],
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'elements': ['Ag',
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'abc': [4.47629, 7.42647, 21.51246],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000130905',
'prototype_id': 'AB2C4_2187_spg111',
'location': 'runs_ml_1/ternaries/AB2C4/Cl/Cl4Ag2Au/xxx_02a-00_agm2000130905',
'formula': 'Ag2AuCl4',
'elements': ['Au', 'Ag', 'Cl'],
'spg': 111,
'nsites': 7,
'stress': [[0.71567166, 0.0, 0.0],
[0.0, 0.71567166, 0.0],
[0.0, 0.0, -0.21251726]],
'energy_total': -17.53804468,
'total_mag': 1.0679986,
'band_gap_ind': 0.0,
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'dos_ef': 12.238038,
'energy_corrected': -17.538044,
'e_above_hull': 0.20736413,
'e_form': -0.5061114,
'e_phase_separation': 0.20736413,
'decomposition': ' AgAuCl4 AgCl Au ',
'id': 'agm2000130905',
'atoms': {'lattice_mat': [[6.03238864, 0.0, 0.0],
[0.0, 6.03238864, 0.0],
[0.0, 0.0, 18.07706478]],
'coords': [[0.0, 0.0, 0.5],
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[0.5, 0.0, 0.5],
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[0.76053667, 0.76053666, 0.58510964],
[0.23946333, 0.23946334, 0.58510964]],
'elements': ['Au', 'Ag', 'Ag', 'Cl', 'Cl', 'Cl', 'Cl'],
'abc': [6.03239, 6.03239, 18.07706],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '']}},
{'mat_id': 'agm2000131582',
'prototype_id': 'AB2C6_3507_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/Cl/Cl6Ag2Au/xxx_02a-00_agm2000131582',
'formula': 'Ag2AuCl6',
'elements': ['Ag', 'Au', 'Cl'],
'spg': 162,
'nsites': 9,
'stress': [[0.6543844999999999, 4e-08, 0.0],
[4e-08, 0.6543842999999999, 0.0],
[0.0, 0.0, -0.16915239999999998]],
'energy_total': -22.18797664,
'total_mag': 0.9537443999999999,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0,
'dos_ef': 9.074664,
'energy_corrected': -22.187977,
'e_above_hull': 0.11252316,
'e_form': -0.63166773,
'e_phase_separation': 0.11252316,
'decomposition': ' AgCl2 AgAuCl4 ',
'id': 'agm2000131582',
'atoms': {'lattice_mat': [[6.83063894, 1e-08, 0.0],
[-3.41531909, 5.91550597, 0.0],
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'coords': [[0.33333334000000003, 0.66666666, 0.49999999],
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[0.70131971, 0.70131971, 0.42282791000000003],
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'elements': ['Ag', 'Ag', 'Au', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl'],
'abc': [6.83064, 6.830642, 17.73771],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000104780',
'prototype_id': 'AB2C3_3973_spg1',
'location': 'runs_3/spg34/F/F3Ag2Au/xxx_02a-00_agm2000104780',
'formula': 'Ag2AuF3',
'elements': ['Ag', 'Au', 'F'],
'spg': 30,
'nsites': 12,
'stress': [[0.56324726, 2e-08, 0.0],
[2e-08, 0.39930886, 0.0],
[0.0, 0.0, -1.0625917]],
'energy_total': -37.8579638,
'total_mag': 0.0,
'band_gap_ind': 0.0,
'band_gap_dir': 0.2368,
'dos_ef': 3.5063383999999997,
'energy_corrected': -37.857964,
'e_above_hull': 0.19184248,
'e_form': -0.94791174,
'e_phase_separation': 0.19184248,
'decomposition': ' Ag5F7 AgAuF4 Au ',
'id': 'agm2000104780',
'atoms': {'lattice_mat': [[2.99198456, -1e-08, 0.0],
[3.7e-07, 7.80138414, 0.0],
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'elements': ['Ag',
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'Ag',
'Au',
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'F',
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'F',
'F',
'F'],
'abc': [2.99198, 7.80138, 21.07943],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000054639',
'prototype_id': 'AB2C3_3131_spg38',
'location': 'runs_3/spg04/F/F3Ag2Au/xxx_02a-00_agm2000054639',
'formula': 'Ag2AuF3',
'elements': ['Ag', 'Au', 'F'],
'spg': 38,
'nsites': 6,
'stress': [[0.45038056, 0.41728768, 0.0],
[0.41728768, 0.60158634, 0.0],
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'energy_total': -18.84084341,
'total_mag': 0.0,
'band_gap_ind': 1.1475,
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'dos_ef': -0.006581,
'energy_corrected': -18.840843,
'e_above_hull': 0.20653224,
'e_form': -0.93322194,
'e_phase_separation': 0.20653224,
'decomposition': ' Ag5F7 AgAuF4 Au ',
'id': 'agm2000054639',
'atoms': {'lattice_mat': [[7.22002292, 0.7740428500000001, 0.0],
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'elements': ['Ag', 'Ag', 'Au', 'F', 'F', 'F'],
'abc': [7.261393, 12.178078, 19.12884],
'angles': [90.0, 90.0, 168.5822],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000097169',
'prototype_id': 'AB2C3_3246_spg5',
'location': 'runs_3/spg29/F/F3Ag2Au/xxx_02a-00_agm2000097169',
'formula': 'Ag2AuF3',
'elements': ['Ag', 'Au', 'F'],
'spg': 38,
'nsites': 12,
'stress': [[1.0262219, 1e-08, 0.0],
[1e-08, 0.18129756, 0.0],
[0.0, 0.0, -0.69403124]],
'energy_total': -37.67883677,
'total_mag': 0.0,
'band_gap_ind': 1.1408,
'band_gap_dir': 1.3847,
'dos_ef': -0.012497,
'energy_corrected': -37.678837,
'e_above_hull': 0.20676973,
'e_form': -0.9329845,
'e_phase_separation': 0.20676973,
'decomposition': ' Ag5F7 AgAuF4 Au ',
'id': 'agm2000097169',
'atoms': {'lattice_mat': [[3.5192815299999998, -5e-08, 0.0],
[1.22e-06, 9.95419616, 0.0],
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'coords': [[0.24947649, 0.8972386800000001, 0.5752830999999999],
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'elements': ['Ag',
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'Ag',
'Ag',
'Au',
'Au',
'F',
'F',
'F',
'F',
'F',
'F'],
'abc': [3.51928, 9.9542, 19.12921],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000088143',
'prototype_id': 'AB2C3_3750_spg8',
'location': 'runs_3/spg13/F/F3Ag2Au/xxx_02a-00_agm2000088143',
'formula': 'Ag2AuF3',
'elements': ['Ag', 'Au', 'F'],
'spg': 8,
'nsites': 12,
'stress': [[0.3216997, -2.1e-07, 4e-08],
[-2.1e-07, 0.29202172, -0.03202059],
[4e-08, -0.03202042, -0.76650655]],
'energy_total': -37.55149574,
'total_mag': 0.0,
'band_gap_ind': 1.1671,
'band_gap_dir': 1.3477999999999999,
'dos_ef': -0.0072016,
'energy_corrected': -37.551495,
'e_above_hull': 0.21738149,
'e_form': -0.9223726999999999,
'e_phase_separation': 0.21738149,
'decomposition': ' Ag5F7 AgAuF4 Au ',
'id': 'agm2000088143',
'atoms': {'lattice_mat': [[6.55588832, 2.28e-06, 0.0],
[-6.59e-06, 5.9570617200000004, 0.0],
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'coords': [[0.73508901, 0.74739097, 0.54731673],
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[0.69509274, 0.49174829000000003, 0.43389201],
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'elements': ['Ag',
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'Ag',
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'Au',
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'F',
'F',
'F',
'F',
'F',
'F'],
'abc': [6.55589, 5.95706, 18.08215],
'angles': [90.0, 90.0, 90.0001],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000069109',
'prototype_id': 'AB2C3_3448_spg6',
'location': 'runs_3/spg11/Ag/Ag2I3Au/xxx_02a-00_agm2000069109',
'formula': 'Ag2AuI3',
'elements': ['Ag', 'Au', 'I'],
'spg': 6,
'nsites': 6,
'stress': [[0.6404483999999999, -0.01719409, 0.01481647],
[-0.01719407, 0.6041504, -0.01336969],
[0.01481649, -0.01336969, -0.10538779999999999]],
'energy_total': -14.54420687,
'total_mag': 0.0,
'band_gap_ind': 2.2817,
'band_gap_dir': 2.2865,
'dos_ef': 0.0,
'energy_corrected': -14.544207,
'e_above_hull': 0.04213535,
'e_form': -0.15232746,
'e_phase_separation': 0.04213535,
'decomposition': ' AgI AuI ',
'id': 'agm2000069109',
'atoms': {'lattice_mat': [[8.60460357, -2.47696613, 0.0],
[-1.2442205, 4.49799125, 0.0],
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'coords': [[0.5512756400000001, 0.65848652, 0.43625994],
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[0.37390452, 0.98084139, 0.49580132],
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[0.81966186, 0.93297058, 0.52816453],
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'elements': ['Ag', 'Ag', 'Au', 'I', 'I', 'I'],
'abc': [8.954023, 4.666904, 20.16477],
'angles': [90.0, 90.0, 121.5216],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000051096',
'prototype_id': 'AB2C3_3121_spg25',
'location': 'runs_3/spg04/Ag/Ag2I3Au/xxx_02a-00_agm2000051096',
'formula': 'Ag2AuI3',
'elements': ['Ag', 'Au', 'I'],
'spg': 25,
'nsites': 6,
'stress': [[0.7225285, -0.01936669, 0.0],
[-0.01936669, 0.73770475, 0.0],
[0.0, 0.0, -0.2046479]],
'energy_total': -14.50909744,
'total_mag': 0.0,
'band_gap_ind': 1.5613000000000001,
'band_gap_dir': 1.8859,
'dos_ef': 0.0,
'energy_corrected': -14.509097,
'e_above_hull': 0.047986925,
'e_form': -0.1464759,
'e_phase_separation': 0.047986925,
'decomposition': ' AgI AuI ',
'id': 'agm2000051096',
'atoms': {'lattice_mat': [[7.76417644, 0.94040135, 0.0],
[-3.10660177, 3.35304909, 0.0],
[0.0, 0.0, 20.32619147]],
'coords': [[0.8185570600000001, 0.08039587000000001, 0.5732853800000001],
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'elements': ['Ag', 'Ag', 'Au', 'I', 'I', 'I'],
'abc': [7.820923, 4.570985, 20.32619],
'angles': [90.0, 90.0, 125.9091],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000069110',
'prototype_id': 'AB2C3_3449_spg25',
'location': 'runs_3/spg11/Ag/Ag2I3Au/xxx_02a-00_agm2000069110',
'formula': 'Ag2AuI3',
'elements': ['Ag', 'Au', 'I'],
'spg': 25,
'nsites': 6,
'stress': [[0.16970974, 0.0, 0.0],
[0.0, 0.358104, -0.01628332],
[0.0, -0.01628328, -0.0822572]],
'energy_total': -14.45625373,
'total_mag': 0.0,
'band_gap_ind': 1.6169,
'band_gap_dir': 1.6315,
'dos_ef': 0.0,
'energy_corrected': -14.456254,
'e_above_hull': 0.056794208000000006,
'e_form': -0.13766861,
'e_phase_separation': 0.056794208000000006,
'decomposition': ' AgI AuI ',
'id': 'agm2000069110',
'atoms': {'lattice_mat': [[9.44952505, -2e-08, 0.0],
[6.000000000000001e-08, 4.53989221, 0.0],
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'coords': [[0.3384986, 0.85705492, 0.51720351],
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[0.77824145, 0.35710000000000003, 0.44015394],
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'elements': ['Ag', 'Ag', 'Au', 'I', 'I', 'I'],
'abc': [9.44953, 4.53989, 18.69912],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000069107',
'prototype_id': 'AB2C3_3447_spg6',
'location': 'runs_3/spg11/Ag/Ag2I3Au/xxx_02a-00_agm2000069107',
'formula': 'Ag2AuI3',
'elements': ['Ag', 'Au', 'I'],
'spg': 6,
'nsites': 6,
'stress': [[0.49986559999999997, 0.0, 0.0],
[0.0, 0.44173908, -0.00056243],
[0.0, -0.00056244, -0.07357249]],
'energy_total': -13.88492094,
'total_mag': 0.0,
'band_gap_ind': 1.9032,
'band_gap_dir': 1.9032,
'dos_ef': 0.0,
'energy_corrected': -13.884921,
'e_above_hull': 0.15201634,
'e_form': -0.04244647,
'e_phase_separation': 0.15201634,
'decomposition': ' AgI AuI ',
'id': 'agm2000069107',
'atoms': {'lattice_mat': [[9.00819276, -0.0, 0.0],
[0.0, 5.77588305, 0.0],
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'coords': [[0.50000001, 0.6500034100000001, 0.54074512],
[1.0, 0.38123874, 0.48303124000000003],
[0.99999998, 0.87660315, 0.47792829000000003],
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[0.21235017, 0.64693798, 0.56817384],
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'elements': ['Ag', 'Ag', 'Au', 'I', 'I', 'I'],
'abc': [9.00819, 5.77588, 18.89707],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000069108',
'prototype_id': 'AB2C3_3174_spg38',
'location': 'runs_3/spg11/Ag/Ag2I3Au/xxx_02a-00_agm2000069108',
'formula': 'Ag2AuI3',
'elements': ['Ag', 'Au', 'I'],
'spg': 1,
'nsites': 6,
'stress': [[0.6440497, -0.08107539, -0.02646768],
[-0.08107539, 0.7094777999999999, 0.06253831],
[-0.02646764, 0.06253832, -0.13867755]],
'energy_total': -13.03831352,
'total_mag': 0.0,
'band_gap_ind': 0.1136,
'band_gap_dir': 0.1507,
'dos_ef': 1.5970048000000001,
'energy_corrected': -13.038314,
'e_above_hull': 0.29311758,
'e_form': 0.09865476000000001,
'e_phase_separation': 0.29311758,
'decomposition': ' AgI AuI ',
'id': 'agm2000069108',
'atoms': {'lattice_mat': [[6.72958857, 1.36284523, 0.0],
[1.04604195, 4.19629427, 0.0],
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'coords': [[0.45015904, 0.04553704, 0.47968347],
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[0.62951731, 0.03229337, 0.6122338900000001],
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'elements': ['Ag', 'Ag', 'Au', 'I', 'I', 'I'],
'abc': [6.866203, 4.324702, 19.45418],
'angles': [90.0, 90.0, 64.5543],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000130896',
'prototype_id': 'AB2C4_2187_spg111',
'location': 'runs_ml_1/ternaries/AB2C4/Ag/Ag2I4Au/xxx_02a-00_agm2000130896',
'formula': 'Ag2AuI4',
'elements': ['I', 'Au', 'Ag'],
'spg': 111,
'nsites': 7,
'stress': [[0.56214553, 0.0, 0.0],
[0.0, 0.56214553, 0.0],
[0.0, 0.0, -0.06645296]],
'energy_total': -15.72307559,
'total_mag': 4.7900000000000006e-05,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0,
'dos_ef': 7.0161963,
'energy_corrected': -15.723076,
'e_above_hull': 0.09087057,
'e_form': -0.077529505,
'e_phase_separation': 0.09087057,
'decomposition': ' AuI3 AgI AuI ',
'id': 'agm2000130896',
'atoms': {'lattice_mat': [[6.08493341, 0.0, 0.0],
[0.0, 6.08493341, 0.0],
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'coords': [[0.25252341, 0.74747659, 0.39985209],
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[0.7474765800000001, 0.74747659, 0.60014791],
[0.25252342, 0.25252342, 0.60014791],
[0.0, 0.0, 0.5],
[0.0, 0.5, 0.5],
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'elements': ['I', 'I', 'I', 'I', 'Au', 'Ag', 'Ag'],
'abc': [6.08493, 6.08493, 18.75694],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '']}},
{'mat_id': 'agm2000131026',
'prototype_id': 'AB2C6_3507_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/Ag/Ag2I6Au/xxx_02a-00_agm2000131026',
'formula': 'Ag2AuI6',
'elements': ['Ag', 'Au', 'I'],
'spg': 162,
'nsites': 9,
'stress': [[0.5580626, 1e-08, 0.0],
[1e-08, 0.5580627, 0.0],
[0.0, 0.0, -0.05963449]],
'energy_total': -18.3596628,
'total_mag': 1.3214059,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0,
'dos_ef': 14.768466,
'energy_corrected': -18.359663,
'e_above_hull': 0.12353159,
'e_form': -0.008782202000000001,
'e_phase_separation': 0.12353159,
'decomposition': ' AuI3 I AgI ',
'id': 'agm2000131026',
'atoms': {'lattice_mat': [[7.30228878, -1e-08, 0.0],
[-3.6511442499999998, 6.32396773, 0.0],
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'coords': [[0.33333333, 0.66666667, 0.5],
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[0.0, 0.0, 0.49999999],
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[1.0, 0.68419425, 0.5914336],
[0.31580574, 0.0, 0.4085664],
[0.68419426, 0.68419425, 0.4085664],
[0.0, 0.31580574, 0.4085664]],
'elements': ['Ag', 'Ag', 'Au', 'I', 'I', 'I', 'I', 'I', 'I'],
'abc': [7.30229, 7.302289, 18.35687],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000130764',
'prototype_id': 'AB2C2_3286_spg156',
'location': 'runs_ml_1/ternaries/AB2C2/Se/Se2Ag2Au/xxx_02a-00_agm2000130764',
'formula': 'Ag2AuSe2',
'elements': ['Au', 'Se', 'Ag'],
'spg': 164,
'nsites': 5,
'stress': [[1.1704075, -0.11756555, -0.00391833],
[-0.11756549000000001, 1.0929171, -0.03574902],
[-0.00391835, -0.035749090000000004, -0.04797462]],
'energy_total': -16.05080494,
'total_mag': 0.0,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0,
'dos_ef': 2.9166917999999997,
'energy_corrected': -16.050804,
'e_above_hull': 0.061567187,
'e_form': -0.020376094,
'e_phase_separation': 0.061567187,
'decomposition': ' AgAuSe2 Ag3AuSe2 ',
'id': 'agm2000130764',
'atoms': {'lattice_mat': [[4.34259725, 0.59350807, 0.0],
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'elements': ['Au', 'Se', 'Se', 'Ag', 'Ag'],
'abc': [4.38297, 4.377739, 19.9126],
'angles': [90.0, 90.0, 119.7915],
'cartesian': False,
'props': ['', '', '', '', '']}},
{'mat_id': 'agm2000084709',
'prototype_id': 'AB2C3_3297_spg5',
'location': 'runs_3/spg13/B/BAs3Ag2/xxx_02a-00_agm2000084709',
'formula': 'Ag2BAs3',
'elements': ['As', 'B', 'Ag'],
'spg': 8,
'nsites': 12,
'stress': [[0.28255779999999997, 6.3e-07, -3.0000000000000004e-08],
[6.3e-07, 0.29222953, -0.01585386],
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'energy_total': -48.08506601,
'total_mag': 0.0,
'band_gap_ind': 1.9282,
'band_gap_dir': 1.9422000000000001,
'dos_ef': 0.0,
'energy_corrected': -48.085068,
'e_above_hull': 0.41445679999999996,
'e_form': 0.3809979,
'e_phase_separation': 0.41445679999999996,
'decomposition': ' Ag B6As As ',
'id': 'agm2000084709',
'atoms': {'lattice_mat': [[6.69029511, -5e-08, 0.0],
[2.1800000000000005e-05, 10.13055538, 0.0],
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'coords': [[0.68239036, 0.86963584, 0.43980299],
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[4.23e-06, 0.30809334, 0.5694826],
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[2.21e-06, 0.48835276, 0.51389366],
[0.49999889000000003, 0.98835275, 0.51389361],
[0.7904813700000001, 0.65618854, 0.51850828],
[0.20952102, 0.65618906, 0.51850761],
[0.29047771, 0.15618778, 0.5185086],
[0.70951734, 0.15618972, 0.51850725]],
'elements': ['As',
'As',
'As',
'As',
'As',
'As',
'B',
'B',
'Ag',
'Ag',
'Ag',
'Ag'],
'abc': [6.6903, 10.13056, 17.23503],
'angles': [90.0, 90.0, 89.9999],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000131169',
'prototype_id': 'AB2C6_3507_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/B/BBr6Ag2/xxx_02a-00_agm2000131169',
'formula': 'Ag2BBr6',
'elements': ['Ag', 'B', 'Br'],
'spg': 162,
'nsites': 9,
'stress': [[0.3574441, 3.0000000000000004e-08, 0.0],
[3.0000000000000004e-08, 0.35744414, 0.0],
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'energy_total': -22.70388646,
'total_mag': -0.00031519999999999996,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0,
'dos_ef': 11.47825,
'energy_corrected': -22.703886,
'e_above_hull': 0.34008679999999997,
'e_form': -0.031854846,
'e_phase_separation': 0.34008679999999997,
'decomposition': ' BBr3 Br AgBr ',
'id': 'agm2000131169',
'atoms': {'lattice_mat': [[6.71381255, -2e-08, 0.0],
[-3.3569057300000003, 5.81433239, 0.0],
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'elements': ['Ag', 'Ag', 'B', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br'],
'abc': [6.71381, 6.713812, 17.80712],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000131171',
'prototype_id': 'AB2C6_3507_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/B/BCl6Ag2/xxx_02a-00_agm2000131171',
'formula': 'Ag2BCl6',
'elements': ['Ag', 'B', 'Cl'],
'spg': 162,
'nsites': 9,
'stress': [[0.16968177, -1e-08, 0.0],
[-1e-08, 0.16968182, 0.0],
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'energy_total': -25.79683806,
'total_mag': -0.0031379999999999997,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0,
'dos_ef': 11.816906,
'energy_corrected': -25.796839,
'e_above_hull': 0.3881729,
'e_form': -0.6548661,
'e_phase_separation': 0.3881729,
'decomposition': ' Ag2Cl3 BCl3 ',
'id': 'agm2000131171',
'atoms': {'lattice_mat': [[6.39511402, 1e-08, 0.0],
[-3.19755744, 5.53833187, 0.0],
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'coords': [[0.33333335000000003, 0.66666667, 0.49999979],
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[8e-08, 5e-08, 0.50000098],
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[0.73068644, 0.73068644, 0.42681008000000004],
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'elements': ['Ag', 'Ag', 'B', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl'],
'abc': [6.39511, 6.395114, 17.57221],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000131175',
'prototype_id': 'AB2C6_3507_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/B/BF6Ag2/xxx_02a-00_agm2000131175',
'formula': 'Ag2BF6',
'elements': ['Ag', 'B', 'F'],
'spg': 162,
'nsites': 9,
'stress': [[0.56842107, 4e-08, 0.0],
[4e-08, 0.56842107, 0.0],
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'energy_total': -36.99854168,
'total_mag': 1.1055269,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0001,
'dos_ef': 7.769376,
'energy_corrected': -36.998543,
'e_above_hull': 0.4241645,
'e_form': -1.788367,
'e_phase_separation': 0.4241645,
'decomposition': ' AgF2 AgBF4 ',
'id': 'agm2000131175',
'atoms': {'lattice_mat': [[5.58079106, -1e-08, 0.0],
[-2.79039516, 4.8331066, 0.0],
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'coords': [[0.33333334000000003, 0.66666665, 0.4999997],
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'elements': ['Ag', 'Ag', 'B', 'F', 'F', 'F', 'F', 'F', 'F'],
'abc': [5.58079, 5.580796, 16.90746],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000123035',
'prototype_id': 'AB2_3697_spg129',
'location': 'runs_ml_1/binaries/AB2/Ag/Ag2Bi/xxx_02a-00_agm2000123035',
'formula': 'Ag2Bi',
'elements': ['Bi', 'Ag'],
'spg': 90,
'nsites': 6,
'stress': [[0.70141625, 0.0, 0.0],
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'energy_total': -16.58627898,
'total_mag': 1.5200000000000002e-05,
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'dos_ef': 6.5852795,
'energy_corrected': -16.586279,
'e_above_hull': 0.43010637,
'e_form': 0.43010637,
'e_phase_separation': 0.43010637,
'decomposition': ' Bi Ag ',
'id': 'agm2000123035',
'atoms': {'lattice_mat': [[5.54051858, 0.0, 0.0],
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'elements': ['Bi', 'Bi', 'Ag', 'Ag', 'Ag', 'Ag'],
'abc': [5.54052, 5.54052, 19.03145],
'angles': [90.0, 90.0, 90.0],
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'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000111862',
'prototype_id': 'A2B3_1414_spg53',
'location': 'runs_ml_1/binaries/A2B3/Ag/Ag2Bi3/xxx_02a-00_agm2000111862',
'formula': 'Ag2Bi3',
'elements': ['Bi', 'Ag'],
'spg': 53,
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'stress': [[2.911252, 0.0, 0.0],
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'total_mag': -5.7999999999999995e-06,
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'dos_ef': 5.023654,
'energy_corrected': -32.564854,
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'decomposition': ' Bi Ag ',
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'elements': ['Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Bi', 'Ag', 'Ag', 'Ag', 'Ag'],
'abc': [3.25842, 8.83236, 21.68165],
'angles': [90.0, 90.0, 90.0],
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{'mat_id': 'agm2000131168',
'prototype_id': 'AB2C6_3507_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/B/BAg2I6/xxx_02a-00_agm2000131168',
'formula': 'Ag2BI6',
'elements': ['Ag', 'B', 'I'],
'spg': 162,
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'decomposition': ' BI3 I AgI ',
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{'mat_id': 'agm2000071610',
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'location': 'runs_3/spg11/As/As2Ag2Bi/xxx_02a-00_agm2000071610',
'formula': 'Ag2BiAs2',
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'spg': 6,
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'total_mag': -1e-07,
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'decomposition': ' Ag Bi As ',
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'angles': [90.0, 90.0, 90.0],
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'props': ['', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000051400',
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'location': 'runs_3/spg04/As/As3Ag2Bi/xxx_02a-00_agm2000051400',
'formula': 'Ag2BiAs3',
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'spg': 6,
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'dos_ef': 1.303995,
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'decomposition': ' Ag Bi As ',
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{'mat_id': 'agm2000073272',
'prototype_id': 'AB2C3_3466_spg1',
'location': 'runs_3/spg11/As/As3Ag2Bi/xxx_02a-00_agm2000073272',
'formula': 'Ag2BiAs3',
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'dos_ef': 0.5372772,
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'decomposition': ' Ag Bi As ',
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{'mat_id': 'agm2000084060',
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'location': 'runs_3/spg13/As/As3Ag2Bi/xxx_02a-00_agm2000084060',
'formula': 'Ag2BiAs3',
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'decomposition': ' Ag Bi As ',
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'angles': [90.0, 90.0, 90.0],
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'props': ['', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000073276',
'prototype_id': 'AB2C3_3470_spg25',
'location': 'runs_3/spg11/As/As3Ag2Bi/xxx_02a-00_agm2000073276',
'formula': 'Ag2BiAs3',
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'spg': 25,
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{'mat_id': 'agm2000073274',
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{'mat_id': 'agm2000063244',
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'decomposition': ' Ag Bi As ',
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{'mat_id': 'agm2000073275',
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'decomposition': ' Ag Bi As ',
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{'mat_id': 'agm2000073273',
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'decomposition': ' Ag Bi As ',
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{'mat_id': 'agm2000073277',
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'formula': 'Ag2BiAs3',
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'decomposition': ' Ag Bi As ',
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{'mat_id': 'agm2000131221',
'prototype_id': 'AB2C6_3507_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/Br/Br6Ag2Bi/xxx_02a-00_agm2000131221',
'formula': 'Ag2BiBr6',
'elements': ['Ag', 'Bi', 'Br'],
'spg': 162,
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'decomposition': ' AgBr Br BiBr3 ',
'id': 'agm2000131221',
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{'mat_id': 'agm2000131583',
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'location': 'runs_ml_1/ternaries/AB2C6/Cl/Cl6Ag2Bi/xxx_02a-00_agm2000131583',
'formula': 'Ag2BiCl6',
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'spg': 162,
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'decomposition': ' Ag2Cl3 BiCl3 ',
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{'mat_id': 'agm2000135226',
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'decomposition': ' Ag2BiO3 H2O ',
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{'mat_id': 'agm2000135773',
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'decomposition': ' AgHS AgBi3S5 H2S5 H2S ',
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{'mat_id': 'agm2000135899',
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'location': 'runs_ml_1/quaternaries/AB2C6D6/H/H6Se6Ag2Bi/xxx_02a-00_agm2000135899',
'formula': 'Ag2Bi(HSe)6',
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'decomposition': ' AgHSe AgSe2 Bi2Se3 H2Se ',
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{'mat_id': 'agm2000131027',
'prototype_id': 'AB2C6_3507_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/Ag/Ag2I6Bi/xxx_02a-00_agm2000131027',
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'decomposition': ' AgI BiI3 I ',
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{'mat_id': 'agm2000091063',
'prototype_id': 'AB2C3_3735_spg8',
'location': 'runs_3/spg13/N/N3Ag2Bi/xxx_02a-00_agm2000091063',
'formula': 'Ag2BiN3',
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'decomposition': ' BiN Ag N2 ',
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{'mat_id': 'agm2000058655',
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'location': 'runs_3/spg04/P/P3Ag2Bi/xxx_02a-00_agm2000058655',
'formula': 'Ag2BiP3',
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'decomposition': ' Ag Ag3P11 Bi ',
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{'mat_id': 'agm2000091986',
'prototype_id': 'AB2C3_3259_spg156',
'location': 'runs_3/spg13/P/P3Ag2Bi/xxx_02a-00_agm2000091986',
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'decomposition': ' Ag Ag3P11 Bi ',
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{'mat_id': 'agm2000107656',
'prototype_id': 'AB2C3_3242_spg123',
'location': 'runs_3/spg34/P/P3Ag2Bi/xxx_02a-00_agm2000107656',
'formula': 'Ag2BiP3',
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'decomposition': ' Ag Ag3P11 Bi ',
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{'mat_id': 'agm2000136156',
'prototype_id': 'ABC2D6_2107_spg149',
'location': 'runs_ml_1/quaternaries/ABC2D6/Br/Br6Ag2PbBi/xxx_02a-00_agm2000136156',
'formula': 'Ag2BiPbBr6',
'elements': ['Ag', 'Bi', 'Pb', 'Br'],
'spg': 149,
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'decomposition': ' AgBr BiBr3 Ag PbBr2 ',
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{'mat_id': 'agm2000136029',
'prototype_id': 'ABC2D6_2107_spg149',
'location': 'runs_ml_1/quaternaries/ABC2D6/Ag/Ag2I6PbBi/xxx_02a-00_agm2000136029',
'formula': 'Ag2BiPbI6',
'elements': ['Ag', 'Bi', 'Pb', 'I'],
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'decomposition': ' AgI BiI3 Ag PbI2 ',
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'props': ['', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000084812',
'prototype_id': 'AB2C3_3796_spg35',
'location': 'runs_3/spg13/B/BP3Ag2/xxx_02a-00_agm2000084812',
'formula': 'Ag2BP3',
'elements': ['P', 'B', 'Ag'],
'spg': 35,
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'decomposition': ' BP Ag Ag3P11 ',
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{'mat_id': 'agm2000123368',
'prototype_id': 'AB2_3858_spg59',
'location': 'runs_ml_1/binaries/AB2/Br/BrAg2/xxx_02a-00_agm2000123368',
'formula': 'Ag2Br',
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'decomposition': ' AgBr Ag ',
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{'mat_id': 'agm2000049041',
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'location': 'runs_2/spg73/Br/Br3Ag2/xxx_02a-00_agm2000049041',
'formula': 'Ag2Br3',
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'decomposition': ' AgBr Br ',
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{'mat_id': 'agm2000049040',
'prototype_id': 'A2B3_1813_spg35',
'location': 'runs_2/spg73/Br/Br3Ag2/xxx_02a-00_agm2000049040',
'formula': 'Ag2Br3',
'elements': ['Br', 'Ag'],
'spg': 3,
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'decomposition': ' AgBr Br ',
'id': 'agm2000049040',
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{'mat_id': 'agm2000112030',
'prototype_id': 'A2B3_1171_spg3',
'location': 'runs_ml_1/binaries/A2B3/Br/Br3Ag2/xxx_02a-00_agm2000112030',
'formula': 'Ag2Br3',
'elements': ['Br', 'Ag'],
'spg': 25,
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'dos_ef': 7.507165,
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'decomposition': ' AgBr Br ',
'id': 'agm2000112030',
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{'mat_id': 'agm2000037865',
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{'mat_id': 'agm2000049042',
'prototype_id': 'A2B3_2870_spg168',
'location': 'runs_2/spg73/Br/Br3Ag2/xxx_02a-00_agm2000049042',
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{'mat_id': 'agm2000042079',
'prototype_id': 'A2B3_1790_spg157',
'location': 'runs_2/spg70/Br/Br3Ag2/xxx_02p-00_agm2000042079',
'formula': 'Ag2Br3',
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'decomposition': ' AgBr Br ',
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{'mat_id': 'agm2000077828',
'prototype_id': 'AB2C3_3447_spg6',
'location': 'runs_3/spg11/F/FBr3Ag2/xxx_02a-00_agm2000077828',
'formula': 'Ag2Br3F',
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'spg': 6,
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'decomposition': ' Ag3(BrF)2 AgBr Br ',
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{'mat_id': 'agm2000099354',
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'location': 'runs_3/spg29/N/NBr3Ag2/xxx_02a-00_agm2000099354',
'formula': 'Ag2Br3N',
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'spg': 26,
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'decomposition': ' Ag(BrN)2 AgBr Br ',
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{'mat_id': 'agm2000049212',
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'location': 'runs_2/spg73/Br/Br5Ag2/xxx_02a-00_agm2000049212',
'formula': 'Ag2Br5',
'elements': ['Ag', 'Br'],
'spg': 3,
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'decomposition': ' AgBr Br ',
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{'mat_id': 'agm2000113918',
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'location': 'runs_ml_1/binaries/A2B5/Br/Br5Ag2/xxx_02a-00_agm2000113918',
'formula': 'Ag2Br5',
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'decomposition': ' AgBr Br ',
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{'mat_id': 'agm2000086562',
'prototype_id': 'ABC2_9708_spg115',
'location': 'runs_3/spg13/Cl/ClBrAg2/xxx_02a-00_agm2000086562',
'formula': 'Ag2BrCl',
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{'mat_id': 'agm2000064270',
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'decomposition': ' AgBr AgCl ',
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{'mat_id': 'agm2000053119',
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'location': 'runs_3/spg04/Cl/ClBrAg2/xxx_02a-00_agm2000053119',
'formula': 'Ag2BrCl',
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'decomposition': ' AgBr AgCl ',
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{'mat_id': 'agm2000096159',
'prototype_id': 'ABC2_10158_spg51',
'location': 'runs_3/spg29/Cl/ClBrAg2/xxx_02a-00_agm2000096159',
'formula': 'Ag2BrCl',
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'spg': 51,
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'decomposition': ' AgBr AgCl ',
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[1.83e-05, 0.44572677, 0.42455067],
[0.75767561, 0.69557439, 0.49999998],
[0.24232417, 0.19557449000000002, 0.49999998],
[0.77590651, 0.19571209, 0.50000001],
[0.22409349, 0.69571216, 0.50000001]],
'elements': ['Ag', 'Ag', 'Ag', 'Ag', 'Br', 'Br', 'Cl', 'Cl'],
'abc': [7.58359, 7.18506, 17.66574],
'angles': [90.0, 90.0, 89.9999],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000130662',
'prototype_id': 'AB2C2_3375_spg156',
'location': 'runs_ml_1/ternaries/AB2C2/Cl/Cl2BrAg2/xxx_02a-00_agm2000130662',
'formula': 'Ag2BrCl2',
'elements': ['Br', 'Ag', 'Cl'],
'spg': 164,
'nsites': 5,
'stress': [[1.1869963000000001, 0.0, 0.0],
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'dos_ef': 8.037129,
'energy_corrected': -12.630969,
'e_above_hull': 0.045003742,
'e_form': -0.54957867,
'e_phase_separation': 0.045003742,
'decomposition': ' Ag5Cl6 Ag3(BrCl)2 Br ',
'id': 'agm2000130662',
'atoms': {'lattice_mat': [[4.00035276, -0.0, 0.0],
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'elements': ['Br', 'Ag', 'Ag', 'Cl', 'Cl'],
'abc': [4.00035, 4.000357, 20.99457],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '']}},
{'mat_id': 'agm2000076324',
'prototype_id': 'A2B3C3_871_spg6',
'location': 'runs_3/spg11/Cl/Cl3Br3Ag2/xxx_02a-00_agm2000076324',
'formula': 'Ag2(BrCl)3',
'elements': ['Ag', 'Br', 'Cl'],
'spg': 6,
'nsites': 8,
'stress': [[0.27528137, -3.0000000000000004e-08, 0.0],
[-3.0000000000000004e-08, 0.34969439999999996, 0.027006],
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'total_mag': 0.0,
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'dos_ef': 2.4657125,
'energy_corrected': -17.03604,
'e_above_hull': 0.14644147,
'e_form': -0.31917006000000003,
'e_phase_separation': 0.14644147,
'decomposition': ' Ag2Cl3 Br ',
'id': 'agm2000076324',
'atoms': {'lattice_mat': [[11.3466048, 1.5e-07, 0.0],
[-5e-07, 5.59625781, 0.0],
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'elements': ['Ag', 'Ag', 'Br', 'Br', 'Br', 'Cl', 'Cl', 'Cl'],
'abc': [11.3466, 5.59626, 18.75445],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000064082',
'prototype_id': 'A2B3C3_489_spg1',
'location': 'runs_3/spg10/Cl/Cl3Br3Ag2/xxx_02a-00_agm2000064082',
'formula': 'Ag2(BrCl)3',
'elements': ['Br', 'Ag', 'Cl'],
'spg': 1,
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'stress': [[0.40886542000000003, 0.00458948, 0.010078430000000001],
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'energy_total': -33.62985812,
'total_mag': 2.0514486,
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'dos_ef': 18.019976,
'energy_corrected': -33.62986,
'e_above_hull': 0.17408028,
'e_form': -0.29153123000000003,
'e_phase_separation': 0.17408028,
'decomposition': ' Ag2Cl3 Br ',
'id': 'agm2000064082',
'atoms': {'lattice_mat': [[4.39712733, 0.0152739, 0.0],
[-0.7531091400000001, 19.85069979, 0.0],
[0.0, 0.0, 20.91869206]],
'coords': [[0.8143548700000001, 0.17894727, 0.6409672],
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'elements': ['Br',
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'Br',
'Br',
'Br',
'Br',
'Ag',
'Ag',
'Ag',
'Ag',
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'Cl',
'Cl',
'Cl',
'Cl',
'Cl'],
'abc': [4.397157, 19.864981, 20.91869],
'angles': [90.0, 90.0, 91.9737],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000095945',
'prototype_id': 'A2B3C3_1092_spg26',
'location': 'runs_3/spg29/Cl/Cl3Br3Ag2/xxx_02a-00_agm2000095945',
'formula': 'Ag2(BrCl)3',
'elements': ['Ag', 'Br', 'Cl'],
'spg': 26,
'nsites': 16,
'stress': [[0.43350735, 3.0000000000000004e-08, 0.0],
[3.0000000000000004e-08, 0.35214356, 0.0],
[0.0, 0.0, -0.05186542]],
'energy_total': -32.40641298,
'total_mag': 3.6096168,
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'dos_ef': 9.721756,
'energy_corrected': -32.406414,
'e_above_hull': 0.25054562,
'e_form': -0.21506593000000002,
'e_phase_separation': 0.25054562,
'decomposition': ' Ag2Cl3 Br ',
'id': 'agm2000095945',
'atoms': {'lattice_mat': [[9.257391609999999, -4.2e-07, 0.0],
[1.68e-06, 12.20776713, 0.0],
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'coords': [[0.54337386, 0.29051324, 0.58065103],
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'elements': ['Ag',
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'Br',
'Br',
'Br',
'Br',
'Br',
'Cl',
'Cl',
'Cl',
'Cl',
'Cl',
'Cl'],
'abc': [9.25739, 12.20777, 18.72419],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000065417',
'prototype_id': 'ABC2_9724_spg5',
'location': 'runs_3/spg10/F/FBrAg2/xxx_02a-00_agm2000065417',
'formula': 'Ag2BrF',
'elements': ['Br', 'Ag', 'F'],
'spg': 35,
'nsites': 8,
'stress': [[0.14282288, -0.00220763, -0.00726887],
[-0.00220763, 0.15834536, -0.03312737],
[-0.00726887, -0.03312736, -0.2759291]],
'energy_total': -22.97953698,
'total_mag': -7.2e-06,
'band_gap_ind': 1.8947,
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'dos_ef': 0.0,
'energy_corrected': -22.979536,
'e_above_hull': 0.09401827,
'e_form': -0.673461,
'e_phase_separation': 0.09401827,
'decomposition': ' Ag5Br2F3 AgBr ',
'id': 'agm2000065417',
'atoms': {'lattice_mat': [[6.06553598, -0.01436073, 0.0],
[0.025786299999999998, 6.95191315, 0.0],
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'coords': [[0.92740685, 0.36083659, 0.42543842],
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'elements': ['Br', 'Br', 'Ag', 'Ag', 'Ag', 'Ag', 'F', 'F'],
'abc': [6.065557, 6.951958, 17.256],
'angles': [90.0, 90.0, 89.9231],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000054988',
'prototype_id': 'ABC2_9669_spg6',
'location': 'runs_3/spg04/F/FBrAg2/xxx_02a-00_agm2000054988',
'formula': 'Ag2BrF',
'elements': ['Ag', 'Br', 'F'],
'spg': 47,
'nsites': 4,
'stress': [[0.1038027, -0.0044074100000000005, 0.0],
[-0.0044074, 0.07664848, 0.0],
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'energy_total': -10.11817318,
'total_mag': 0.0,
'band_gap_ind': 0.6231,
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'dos_ef': -0.0362675,
'energy_corrected': -10.118174,
'e_above_hull': 0.4369171,
'e_form': -0.33056217,
'e_phase_separation': 0.4369171,
'decomposition': ' Ag5Br2F3 AgBr ',
'id': 'agm2000054988',
'atoms': {'lattice_mat': [[5.01847897, 0.00950699, 0.0],
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'coords': [[0.7259006, 0.7008789400000001, 0.57525332],
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'elements': ['Ag', 'Ag', 'Br', 'F'],
'abc': [5.018489, 6.532527, 17.65758],
'angles': [90.0, 90.0, 39.7904],
'cartesian': False,
'props': ['', '', '', '']}},
{'mat_id': 'agm2000104805',
'prototype_id': 'A2B3C3_1385_spg30',
'location': 'runs_3/spg34/F/F3Br3Ag2/xxx_02a-00_agm2000104805',
'formula': 'Ag2(BrF)3',
'elements': ['Ag', 'Br', 'F'],
'spg': 30,
'nsites': 16,
'stress': [[0.13038883, -1e-08, 0.0],
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'energy_total': -42.15166952,
'total_mag': 0.0001946,
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'dos_ef': 15.200822,
'energy_corrected': -42.15167,
'e_above_hull': 0.10056972500000001,
'e_form': -0.7616322600000001,
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'decomposition': ' Ag3BrF4 AgF2 Br ',
'id': 'agm2000104805',
'atoms': {'lattice_mat': [[9.75081836, 1e-08, 0.0],
[-2.1e-07, 6.6772882, 0.0],
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'elements': ['Ag',
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'F',
'F',
'F',
'F',
'F',
'F'],
'abc': [9.75082, 6.67729, 20.60263],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000054675',
'prototype_id': 'A2B3C3_406_spg6',
'location': 'runs_3/spg04/F/F3Br3Ag2/xxx_02a-00_agm2000054675',
'formula': 'Ag2(BrF)3',
'elements': ['Ag', 'Br', 'F'],
'spg': 6,
'nsites': 8,
'stress': [[0.53030026, 0.24584268, 0.0],
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'energy_total': -20.77638305,
'total_mag': 0.0,
'band_gap_ind': 2.055,
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'dos_ef': 0.0,
'energy_corrected': -20.776382,
'e_above_hull': 0.13800119,
'e_form': -0.7242008,
'e_phase_separation': 0.13800119,
'decomposition': ' Ag3BrF4 AgF2 Br ',
'id': 'agm2000054675',
'atoms': {'lattice_mat': [[4.11246599, 0.44738437000000003, 0.0],
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'elements': ['Ag', 'Ag', 'Br', 'Br', 'Br', 'F', 'F', 'F'],
'abc': [4.136733, 10.86291, 21.56254],
'angles': [90.0, 90.0, 43.1014],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000123645',
'prototype_id': 'AB2_3986_spg51',
'location': 'runs_ml_1/binaries/AB2/Cl/ClAg2/xxx_02a-00_agm2000123645',
'formula': 'Ag2Cl',
'elements': ['Ag', 'Cl'],
'spg': 11,
'nsites': 6,
'stress': [[1.8687005, 0.0, -0.07648841],
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[-0.07648842, 0.0, -0.19480826]],
'energy_total': -14.63746235,
'total_mag': 0.0,
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'dos_ef': 2.2757952,
'energy_corrected': -14.637463,
'e_above_hull': 0.37156849999999997,
'e_form': -0.12079395,
'e_phase_separation': 0.37156849999999997,
'decomposition': ' AgCl Ag ',
'id': 'agm2000123645',
'atoms': {'lattice_mat': [[3.22567078, 0.0, 0.0],
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'elements': ['Ag', 'Ag', 'Ag', 'Ag', 'Cl', 'Cl'],
'abc': [3.22567, 5.24393, 20.12592],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000112185',
'prototype_id': 'A2B3_1333_spg7',
'location': 'runs_ml_1/binaries/A2B3/Cl/Cl3Ag2/xxx_02a-00_agm2000112185',
'formula': 'Ag2Cl3',
'elements': ['Ag', 'Cl'],
'spg': 13,
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'stress': [[0.7449429, -0.0065639, 0.0],
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'energy_total': -25.90864872,
'total_mag': 2.0415688,
'band_gap_ind': 0.2675,
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'dos_ef': 3.4249842,
'energy_corrected': -25.90865,
'e_above_hull': 0.04692383,
'e_form': -0.6980546,
'e_phase_separation': 0.043766294000000004,
'decomposition': ' Ag2Cl3 ',
'id': 'agm2000112185',
'atoms': {'lattice_mat': [[7.31806996, 0.38420917, 0.0],
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'elements': ['Ag', 'Ag', 'Ag', 'Ag', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl'],
'abc': [7.328149, 6.80918, 18.32473],
'angles': [90.0, 90.0, 104.4074],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000038247',
'prototype_id': 'A2B3_1883_spg100',
'location': 'runs_2/spg56/Cl/Cl3Ag2/xxx_02a-00_agm2000038247',
'formula': 'Ag2Cl3',
'elements': ['Ag', 'Cl'],
'spg': 100,
'nsites': 20,
'stress': [[0.67541856, -1e-08, 0.0],
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'energy_total': -49.22316249,
'total_mag': 0.2444997,
'band_gap_ind': 0.0036000000000000003,
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'dos_ef': 23.794352,
'energy_corrected': -49.223164,
'e_above_hull': 0.17663057000000001,
'e_form': -0.5683479,
'e_phase_separation': 0.17347305,
'decomposition': ' Ag2Cl3 ',
'id': 'agm2000038247',
'atoms': {'lattice_mat': [[9.94286391, 1e-08, 0.0],
[-1.3e-07, 9.9428555, 0.0],
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{'mat_id': 'agm2000042578',
'prototype_id': 'A2B3_1143_spg157',
'location': 'runs_2/spg70/Cl/Cl3Ag2/xxx_02p-00_agm2000042578',
'formula': 'Ag2Cl3',
'elements': ['Ag', 'Cl'],
'spg': 157,
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'decomposition': ' Ag2Cl3 ',
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{'mat_id': 'agm2000113948',
'prototype_id': 'A2B5_351_spg157',
'location': 'runs_ml_1/binaries/A2B5/Cl/Cl5Ag2/xxx_02a-00_agm2000113948',
'formula': 'Ag2Cl5',
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'decomposition': ' AgCl2 Ag2Cl13 ',
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{'mat_id': 'agm2000049298',
'prototype_id': 'A2B5_350_spg183',
'location': 'runs_2/spg73/Cl/Cl5Ag2/xxx_02a-00_agm2000049298',
'formula': 'Ag2Cl5',
'elements': ['Ag', 'Cl'],
'spg': 183,
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'decomposition': ' AgCl2 Ag2Cl13 ',
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{'mat_id': 'agm2000077875',
'prototype_id': 'ABC2_9766_spg6',
'location': 'runs_3/spg11/F/FClAg2/xxx_02a-00_agm2000077875',
'formula': 'Ag2ClF',
'elements': ['Ag', 'Cl', 'F'],
'spg': 6,
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'decomposition': ' Ag5ClF4 AgCl ',
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{'mat_id': 'agm2000088527',
'prototype_id': 'ABC2_9706_spg12',
'location': 'runs_3/spg13/F/FClAg2/xxx_02a-00_agm2000088527',
'formula': 'Ag2ClF',
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'spg': 35,
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'decomposition': ' Ag5ClF4 AgCl ',
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'elements': ['Ag', 'Ag', 'Ag', 'Ag', 'Cl', 'Cl', 'F', 'F'],
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'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000065460',
'prototype_id': 'ABC2_9742_spg5',
'location': 'runs_3/spg10/F/FClAg2/xxx_02a-00_agm2000065460',
'formula': 'Ag2ClF',
'elements': ['F', 'Ag', 'Cl'],
'spg': 123,
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'decomposition': ' Ag5ClF4 AgCl ',
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{'mat_id': 'agm2000105066',
'prototype_id': 'ABC2_9727_spg38',
'location': 'runs_3/spg34/F/FClAg2/xxx_02a-00_agm2000105066',
'formula': 'Ag2ClF',
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'spg': 38,
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'decomposition': ' Ag5ClF4 AgCl ',
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{'mat_id': 'agm2000097399',
'prototype_id': 'ABC2_10158_spg51',
'location': 'runs_3/spg29/F/FClAg2/xxx_02a-00_agm2000097399',
'formula': 'Ag2ClF',
'elements': ['Ag', 'Cl', 'F'],
'spg': 51,
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'decomposition': ' Ag5ClF4 AgCl ',
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{'mat_id': 'agm2000055060',
'prototype_id': 'ABC2_9683_spg38',
'location': 'runs_3/spg04/F/FClAg2/xxx_02a-00_agm2000055060',
'formula': 'Ag2ClF',
'elements': ['Ag', 'Cl', 'F'],
'spg': 6,
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'decomposition': ' Ag5ClF4 AgCl ',
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{'mat_id': 'agm2000077621',
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'location': 'runs_3/spg11/F/F3Cl3Ag2/xxx_02a-00_agm2000077621',
'formula': 'Ag2(ClF)3',
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'decomposition': ' AgClF AgF2 Cl5F ',
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'elements': ['Ag', 'Ag', 'Cl', 'Cl', 'Cl', 'F', 'F', 'F'],
'abc': [10.426579, 4.934988, 17.13211],
'angles': [90.0, 90.0, 111.8575],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000097213',
'prototype_id': 'A2B3C3_1119_spg26',
'location': 'runs_3/spg29/F/F3Cl3Ag2/xxx_02a-00_agm2000097213',
'formula': 'Ag2(ClF)3',
'elements': ['Ag', 'Cl', 'F'],
'spg': 26,
'nsites': 16,
'stress': [[0.4416688, -5.2e-07, 0.0],
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'total_mag': 0.0,
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'dos_ef': 5.342534,
'energy_corrected': -41.933056,
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'e_form': -0.9051034,
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'decomposition': ' AgClF AgF2 Cl5F ',
'id': 'agm2000097213',
'atoms': {'lattice_mat': [[3.82287564, -5.3e-07, 0.0],
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{'mat_id': 'agm2000049516',
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'location': 'runs_2/spg73/F/F5Ag2/xxx_02a-00_agm2000049516',
'formula': 'Ag2F5',
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'decomposition': ' Ag2F5 ',
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{'mat_id': 'agm2000113991',
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{'mat_id': 'agm2000124127',
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'location': 'runs_ml_1/binaries/AB2/Ge/GeAg2/xxx_02a-00_agm2000124127',
'formula': 'Ag2Ge',
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'decomposition': ' Ge Ag ',
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{'mat_id': 'agm2000065656',
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'location': 'runs_3/spg10/Ge/GeAs2Ag2/xxx_02a-00_agm2000065656',
'formula': 'Ag2GeAs2',
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'decomposition': ' Ag GeAs2 ',
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{'mat_id': 'agm2000088852',
'prototype_id': 'AB2C2_3153_spg187',
'location': 'runs_3/spg13/Ge/GeAs2Ag2/xxx_02a-00_agm2000088852',
'formula': 'Ag2GeAs2',
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'spg': 8,
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'decomposition': ' Ag GeAs2 ',
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{'mat_id': 'agm2000105291',
'prototype_id': 'AB2C2_3158_spg12',
'location': 'runs_3/spg34/Ge/GeAs2Ag2/xxx_02a-00_agm2000105291',
'formula': 'Ag2GeAs2',
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'decomposition': ' Ag GeAs2 ',
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{'mat_id': 'agm2000132478',
'prototype_id': 'AB2C6_3527_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/Ge/GeBr6Ag2/xxx_02a-00_agm2000132478',
'formula': 'Ag2GeBr6',
'elements': ['Ag', 'Ge', 'Br'],
'spg': 162,
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'decomposition': ' GeBr4 AgBr ',
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{'mat_id': 'agm2000131793',
'prototype_id': 'AB2C6_3507_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/Cl/Cl6GeAg2/xxx_02a-00_agm2000131793',
'formula': 'Ag2GeCl6',
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'spg': 162,
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'decomposition': ' GeCl4 AgCl ',
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'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000132380',
'prototype_id': 'AB2C6_3507_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/F/F6GeAg2/xxx_02a-00_agm2000132380',
'formula': 'Ag2GeF6',
'elements': ['Ag', 'Ge', 'F'],
'spg': 162,
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'stress': [[0.5002906, 2e-08, 0.0],
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'decomposition': ' Ag2GeF6 ',
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{'mat_id': 'agm2000132477',
'prototype_id': 'AB2C6_3527_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/Ge/GeAg2I6/xxx_02a-00_agm2000132477',
'formula': 'Ag2GeI6',
'elements': ['Ag', 'Ge', 'I'],
'spg': 162,
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'stress': [[0.5402125, 1e-08, 0.0],
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'total_mag': -2.7e-06,
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'dos_ef': 14.272993,
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'decomposition': ' GeI4 AgI ',
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'elements': ['Ag', 'Ag', 'Ge', 'I', 'I', 'I', 'I', 'I', 'I'],
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{'mat_id': 'agm2000067508',
'prototype_id': 'AB2C2_3222_spg2',
'location': 'runs_3/spg10/P/P2GeAg2/xxx_02a-00_agm2000067508',
'formula': 'Ag2GeP2',
'elements': ['Ag', 'Ge', 'P'],
'spg': 2,
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'stress': [[1.5811666999999998, 0.03103773, -0.0806244],
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'total_mag': 0.0,
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'dos_ef': 2.7262117999999997,
'energy_corrected': -39.484947,
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'decomposition': ' Ag3Ge5P6 Ag Ag3P11 ',
'id': 'agm2000067508',
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'elements': ['Ag', 'Ag', 'Ag', 'Ag', 'Ge', 'Ge', 'P', 'P', 'P', 'P'],
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'angles': [90.0, 90.0, 62.8818],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000079918',
'prototype_id': 'AB2C2_3287_spg1',
'location': 'runs_3/spg11/P/P2GeAg2/xxx_02a-00_agm2000079918',
'formula': 'Ag2GeP2',
'elements': ['Ag', 'Ge', 'P'],
'spg': 6,
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'stress': [[0.93811893, 2.9e-07, -1e-08],
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'total_mag': 0.0,
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'dos_ef': 1.7038845999999999,
'energy_corrected': -38.35934,
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'decomposition': ' Ag3Ge5P6 Ag Ag3P11 ',
'id': 'agm2000079918',
'atoms': {'lattice_mat': [[7.24357716, 2.9e-07, 0.0],
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'elements': ['Ag', 'Ag', 'Ag', 'Ag', 'Ge', 'Ge', 'P', 'P', 'P', 'P'],
'abc': [7.24358, 6.08567, 18.20308],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000091893',
'prototype_id': 'AB2C2_3190_spg12',
'location': 'runs_3/spg13/P/P2GeAg2/xxx_02a-00_agm2000091893',
'formula': 'Ag2GeP2',
'elements': ['Ag', 'Ge', 'P'],
'spg': 35,
'nsites': 10,
'stress': [[0.8699701, -5.19e-06, 7e-08],
[-5.19e-06, 0.9372994, -0.01232519],
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'total_mag': 1e-07,
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'decomposition': ' Ag3Ge5P6 Ag Ag3P11 ',
'id': 'agm2000091893',
'atoms': {'lattice_mat': [[5.52910302, 1.1899999999999998e-06, 0.0],
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'elements': ['Ag', 'Ag', 'Ag', 'Ag', 'Ge', 'Ge', 'P', 'P', 'P', 'P'],
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{'mat_id': 'agm2000136527',
'prototype_id': 'ABC2D6_2107_spg149',
'location': 'runs_ml_1/quaternaries/ABC2D6/Ge/GeAg2I6Pb/xxx_02a-00_agm2000136527',
'formula': 'Ag2GePbI6',
'elements': ['Ag', 'Ge', 'Pb', 'I'],
'spg': 149,
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'stress': [[0.5332002, -5e-08, 0.0],
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'decomposition': ' AgI GeI2 PbI2 ',
'id': 'agm2000136527',
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'elements': ['Ag', 'Ag', 'Ge', 'Pb', 'I', 'I', 'I', 'I', 'I', 'I'],
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'angles': [90.0, 90.0, 120.0],
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{'mat_id': 'agm2000088883',
'prototype_id': 'AB2C3_3357_spg8',
'location': 'runs_3/spg13/Ge/GeSe3Ag2/xxx_02a-00_agm2000088883',
'formula': 'Ag2GeSe3',
'elements': ['Ag', 'Ge', 'Se'],
'spg': 8,
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'dos_ef': -0.0006000000000000001,
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'decomposition': ' GeSe2 Ag8GeSe6 ',
'id': 'agm2000088883',
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'elements': ['Ag',
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'angles': [90.0, 90.0, 89.999],
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{'mat_id': 'agm2000078073',
'prototype_id': 'AB2C4_2176_spg25',
'location': 'runs_3/spg11/Ge/GeSe4Ag2/xxx_02a-00_agm2000078073',
'formula': 'Ag2GeSe4',
'elements': ['Ag', 'Ge', 'Se'],
'spg': 6,
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'stress': [[0.88577765, -2.7999999999999997e-07, 2e-08],
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'dos_ef': 1.4145336,
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'decomposition': ' GeSe2 Ag8GeSe6 Se ',
'id': 'agm2000078073',
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'elements': ['Ag', 'Ag', 'Ge', 'Se', 'Se', 'Se', 'Se'],
'abc': [5.35124, 4.8948, 19.75095],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '']}},
{'mat_id': 'agm2000065655',
'prototype_id': 'AB2C3_3372_spg1',
'location': 'runs_3/spg10/Ge/GeAg2Te3/xxx_02a-00_agm2000065655',
'formula': 'Ag2GeTe3',
'elements': ['Ag', 'Ge', 'Te'],
'spg': 1,
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'total_mag': 0.0,
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'dos_ef': 0.042312999999999996,
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'e_phase_separation': 0.15891236,
'decomposition': ' Ag2GeTe3 ',
'id': 'agm2000065655',
'atoms': {'lattice_mat': [[7.59884735, 1.5044309999999999, 0.0],
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'elements': ['Ag',
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'abc': [7.746343, 8.925175, 19.04456],
'angles': [90.0, 90.0, 67.1691],
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'props': ['', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000055359',
'prototype_id': 'AB2C3_3139_spg6',
'location': 'runs_3/spg04/Ge/GeAg2Te3/xxx_02a-00_agm2000055359',
'formula': 'Ag2GeTe3',
'elements': ['Ag', 'Ge', 'Te'],
'spg': 6,
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'stress': [[0.6901241, -0.02260514, 0.0],
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'decomposition': ' Ag2GeTe3 ',
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'atoms': {'lattice_mat': [[14.48419577, 1.14930059, 0.0],
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'elements': ['Ag', 'Ag', 'Ge', 'Te', 'Te', 'Te'],
'abc': [14.529726, 4.713284, 19.52219],
'angles': [90.0, 90.0, 155.5616],
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'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000001090',
'prototype_id': 'A2B3_1133_spg1',
'location': 'runs_2/hydrides/H/H3Ag2/xxx_02a-00_agm2000001090',
'formula': 'Ag2H3',
'elements': ['H', 'Ag'],
'spg': 1,
'nsites': 10,
'stress': [[2.8177533, 0.08001175, 0.04345628],
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'total_mag': 0.0,
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'dos_ef': 0.0,
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'decomposition': ' H2 Ag ',
'id': 'agm2000001090',
'atoms': {'lattice_mat': [[5.2330055699999996, -0.28754979, 0.0],
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'elements': ['H', 'H', 'H', 'H', 'H', 'H', 'Ag', 'Ag', 'Ag', 'Ag'],
'abc': [5.240904, 6.287764, 20.43254],
'angles': [90.0, 90.0, 125.8221],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000112607',
'prototype_id': 'A2B3_1171_spg3',
'location': 'runs_ml_1/binaries/A2B3/H/H3Ag2/xxx_02a-00_agm2000112607',
'formula': 'Ag2H3',
'elements': ['H', 'Ag'],
'spg': 10,
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'stress': [[2.7085721, 0.0, 0.0],
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'total_mag': 4e-07,
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'dos_ef': 0.99362266,
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'decomposition': ' H2 Ag ',
'id': 'agm2000112607',
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'props': ['', '', '', '', '']}},
{'mat_id': 'agm2000135944',
'prototype_id': 'AB2C6D6_70_spg147',
'location': 'runs_ml_1/quaternaries/AB2C6D6/H/H6Se6PdAg2/xxx_02a-00_agm2000135944',
'formula': 'Ag2H6PdSe6',
'elements': ['Ag', 'H', 'Pd', 'Se'],
'spg': 147,
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'stress': [[1.57095, 1.8999999999999998e-07, 0.0],
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'total_mag': 1.6e-06,
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'dos_ef': -0.1061438,
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'decomposition': ' AgHSe H2Se PdSe2 ',
'id': 'agm2000135944',
'atoms': {'lattice_mat': [[7.05364956, 8.4e-07, 0.0],
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'elements': ['Ag',
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'abc': [7.05365, 7.053647, 20.43677],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000123040',
'prototype_id': 'AB2_3716_spg191',
'location': 'runs_ml_1/binaries/AB2/Ag/Ag2Hg/xxx_02a-00_agm2000123040',
'formula': 'Ag2Hg',
'elements': ['Hg', 'Ag'],
'spg': 191,
'nsites': 3,
'stress': [[1.274508, 0.0, 0.0],
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'energy_total': -4.95028239,
'total_mag': 0.0,
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'dos_ef': 1.4377015,
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'e_above_hull': 0.35133725,
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'decomposition': ' Hg Ag ',
'id': 'agm2000123040',
'atoms': {'lattice_mat': [[4.94228502, 0.0, 0.0],
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'elements': ['Hg', 'Ag', 'Ag'],
'abc': [4.94229, 4.94228, 15.0],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '']}},
{'mat_id': 'agm2000067338',
'prototype_id': 'A2B2C3_1036_spg115',
'location': 'runs_3/spg10/O/O3Ag2Hg2/xxx_02a-00_agm2000067338',
'formula': 'Ag2Hg2O3',
'elements': ['Ag', 'Hg', 'O'],
'spg': 115,
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'stress': [[0.09330243, 9e-08, -4e-08],
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'energy_total': -42.18809076,
'total_mag': -2e-07,
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'dos_ef': 11.234989,
'energy_corrected': -46.401833,
'e_above_hull': 0.21559893,
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'decomposition': ' Ag2HgO2 HgO ',
'id': 'agm2000067338',
'atoms': {'lattice_mat': [[5.82720616, 4.4e-07, 0.0],
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'elements': ['Ag',
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'O',
'O',
'O',
'O',
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'abc': [5.82721, 5.81262, 20.18981],
'angles': [90.0, 90.0, 90.0],
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'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000108304',
'prototype_id': 'A2B2C3_1584_spg1',
'location': 'runs_3/spg34/Se/Se3Ag2Hg2/xxx_02a-00_agm2000108304',
'formula': 'Ag2Hg2Se3',
'elements': ['Ag', 'Hg', 'Se'],
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'decomposition': ' Ag2Se HgSe ',
'id': 'agm2000108304',
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{'mat_id': 'agm2000092883',
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'decomposition': ' Ag2Se HgSe ',
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'angles': [90.0, 90.0, 90.0],
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{'mat_id': 'agm2000069257',
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'formula': 'Ag2Hg2Te3',
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'decomposition': ' HgTe Ag2Te ',
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{'mat_id': 'agm2000069252',
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'decomposition': ' HgTe Ag2Te ',
'id': 'agm2000069252',
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'elements': ['Ag', 'Ag', 'Hg', 'Hg', 'Te', 'Te', 'Te'],
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'angles': [90.0, 90.0, 69.391],
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'props': ['', '', '', '', '', '', '']}},
{'mat_id': 'agm2000069253',
'prototype_id': 'A2B2C3_1116_spg25',
'location': 'runs_3/spg11/Ag/Ag2Te3Hg2/xxx_02a-00_agm2000069253',
'formula': 'Ag2Hg2Te3',
'elements': ['Ag', 'Hg', 'Te'],
'spg': 6,
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'stress': [[0.6682201999999999, -2e-08, 0.0],
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'decomposition': ' HgTe Ag2Te ',
'id': 'agm2000069253',
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'elements': ['Ag', 'Ag', 'Hg', 'Hg', 'Te', 'Te', 'Te'],
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{'mat_id': 'agm2000069256',
'prototype_id': 'A2B2C3_1134_spg6',
'location': 'runs_3/spg11/Ag/Ag2Te3Hg2/xxx_02a-00_agm2000069256',
'formula': 'Ag2Hg2Te3',
'elements': ['Ag', 'Hg', 'Te'],
'spg': 6,
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'stress': [[1.1908022, 0.43783677, -0.13367218],
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'decomposition': ' HgTe Ag2Te ',
'id': 'agm2000069256',
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'elements': ['Ag', 'Ag', 'Hg', 'Hg', 'Te', 'Te', 'Te'],
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'angles': [90.0, 90.0, 108.6666],
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{'mat_id': 'agm2000083477',
'prototype_id': 'A2B2C3_1312_spg8',
'location': 'runs_3/spg13/Ag/Ag2Te3Hg2/xxx_02a-00_agm2000083477',
'formula': 'Ag2Hg2Te3',
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'spg': 8,
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'stress': [[0.8556718999999999, 5.3e-07, -2e-08],
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'total_mag': -1e-07,
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'dos_ef': 1.8603241,
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'decomposition': ' HgTe Ag2Te ',
'id': 'agm2000083477',
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'elements': ['Ag',
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'abc': [16.56886, 4.74402, 18.58375],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000069255',
'prototype_id': 'A2B2C3_1133_spg25',
'location': 'runs_3/spg11/Ag/Ag2Te3Hg2/xxx_02a-00_agm2000069255',
'formula': 'Ag2Hg2Te3',
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'spg': 25,
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'stress': [[0.59022427, -8.499999999999999e-07, -3.0000000000000004e-08],
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'total_mag': -4e-07,
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'dos_ef': 2.2139995,
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'decomposition': ' HgTe Ag2Te ',
'id': 'agm2000069255',
'atoms': {'lattice_mat': [[11.73883771, -5.5e-07, 0.0],
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'elements': ['Ag', 'Ag', 'Hg', 'Hg', 'Te', 'Te', 'Te'],
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'angles': [90.0, 90.0, 90.0001],
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{'mat_id': 'agm2000069254',
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'location': 'runs_3/spg11/Ag/Ag2Te3Hg2/xxx_02a-00_agm2000069254',
'formula': 'Ag2Hg2Te3',
'elements': ['Ag', 'Hg', 'Te'],
'spg': 6,
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'stress': [[0.7221801999999999,
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'dos_ef': -0.09591039999999999,
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'decomposition': ' HgTe Ag2Te ',
'id': 'agm2000069254',
'atoms': {'lattice_mat': [[8.65773608, 6.3e-07, 0.0],
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'elements': ['Ag', 'Ag', 'Hg', 'Hg', 'Te', 'Te', 'Te'],
'abc': [8.65774, 5.82475, 17.59019],
'angles': [90.0, 90.0, 89.9999],
'cartesian': False,
'props': ['', '', '', '', '', '', '']}},
{'mat_id': 'agm2000069258',
'prototype_id': 'A2B2C3_1119_spg25',
'location': 'runs_3/spg11/Ag/Ag2Te3Hg2/xxx_02a-00_agm2000069258',
'formula': 'Ag2Hg2Te3',
'elements': ['Ag', 'Hg', 'Te'],
'spg': 6,
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'stress': [[1.0187443, -4.5e-07, 1e-08],
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'energy_total': -14.07459228,
'total_mag': 0.0,
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'dos_ef': 3.6223974,
'energy_corrected': -14.074593,
'e_above_hull': 0.355481,
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'decomposition': ' HgTe Ag2Te ',
'id': 'agm2000069258',
'atoms': {'lattice_mat': [[6.46390882, 1.6499999999999999e-06, 0.0],
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'elements': ['Ag', 'Ag', 'Hg', 'Hg', 'Te', 'Te', 'Te'],
'abc': [6.46391, 5.18567, 18.65832],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '']}},
{'mat_id': 'agm2000075129',
'prototype_id': 'A2B3C4_1550_spg1',
'location': 'runs_3/spg11/As/As4Ag2Hg3/xxx_02a-00_agm2000075129',
'formula': 'Ag2Hg3As4',
'elements': ['Ag', 'Hg', 'As'],
'spg': 1,
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'stress': [[0.77755415, -0.0041855600000000005, 0.00657469],
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'energy_total': -23.34928903,
'total_mag': 0.0,
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'dos_ef': -0.0204793,
'energy_corrected': -23.349289,
'e_above_hull': 0.20656322,
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'e_phase_separation': 0.20656322,
'decomposition': ' HgAs Ag As ',
'id': 'agm2000075129',
'atoms': {'lattice_mat': [[9.8864642, 0.65293608, 0.0],
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{'mat_id': 'agm2000075128',
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{'mat_id': 'agm2000075127',
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{'mat_id': 'agm2000081177',
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{'mat_id': 'agm2000081176',
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'decomposition': ' HgS Ag2HgS2 ',
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{'mat_id': 'agm2000069306',
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'decomposition': ' HgTe Ag2Te ',
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{'mat_id': 'agm2000069308',
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'decomposition': ' HgTe Ag2Te ',
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{'mat_id': 'agm2000069307',
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{'mat_id': 'agm2000113893',
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'location': 'runs_ml_1/binaries/A2B5/Ag/Ag2Hg5/xxx_02a-00_agm2000113893',
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{'mat_id': 'agm2000114145',
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'decomposition': ' Hg Ag ',
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{'mat_id': 'agm2000071624',
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'decomposition': ' HgAs Ag As ',
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{'mat_id': 'agm2000071623',
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'location': 'runs_3/spg11/As/As2Ag2Hg/xxx_02a-00_agm2000071623',
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'decomposition': ' HgAs Ag As ',
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{'mat_id': 'agm2000136016',
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'location': 'runs_ml_1/quaternaries/ABC2D6/Ag/Ag2I6AuHg/xxx_02a-00_agm2000136016',
'formula': 'Ag2HgAuI6',
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'stress': [[0.7077664, 2e-08, 0.0],
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[0.0, 0.0, -0.14012083]],
'energy_total': -19.67515202,
'total_mag': 0.0002105,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0,
'dos_ef': 10.542335,
'energy_corrected': -19.675152,
'e_above_hull': 0.10052793,
'e_form': -0.10927332000000001,
'e_phase_separation': 0.10052793,
'decomposition': ' Ag2HgI4 AuI3 AuI ',
'id': 'agm2000136016',
'atoms': {'lattice_mat': [[7.60821204, -1e-08, 0.0],
[-3.80410579, 6.58890512, 0.0],
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'coords': [[0.33333333, 0.66666666, 0.58330444],
[0.33333335000000003, 0.6666666800000001, 0.41669557],
[1e-08, 0.9999999900000001, 0.50000002],
[0.66666664, 0.33333334000000003, 0.49999998],
[0.68938453, 0.65695118, 0.59575461],
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[0.34304889, 0.31061549, 0.40424539],
[0.96756663, 0.65695115, 0.40424538],
[0.6893845, 0.03243338, 0.40424539]],
'elements': ['Ag', 'Ag', 'Hg', 'Au', 'I', 'I', 'I', 'I', 'I', 'I'],
'abc': [7.60821, 7.608218, 18.55309],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000130902',
'prototype_id': 'AB2C4_2187_spg111',
'location': 'runs_ml_1/ternaries/AB2C4/Br/Br4Ag2Hg/xxx_02a-00_agm2000130902',
'formula': 'Ag2HgBr4',
'elements': ['Br', 'Hg', 'Ag'],
'spg': 111,
'nsites': 7,
'stress': [[0.6994267, 0.0, 0.0],
[0.0, 0.6994267, 0.0],
[0.0, 0.0, -0.0717572]],
'energy_total': -14.9674683,
'total_mag': 0.0,
'band_gap_ind': 2.099,
'band_gap_dir': 2.1128,
'dos_ef': 0.0,
'energy_corrected': -14.967468,
'e_above_hull': 0.06175445,
'e_form': -0.32452434,
'e_phase_separation': 0.06175445,
'decomposition': ' HgBr2 AgBr ',
'id': 'agm2000130902',
'atoms': {'lattice_mat': [[6.67171392, 0.0, 0.0],
[0.0, 6.67171392, 0.0],
[0.0, 0.0, 17.91741396]],
'coords': [[0.24097364000000002, 0.7590263700000001, 0.4185872],
[0.7590263700000001, 0.24097363, 0.4185872],
[0.7590264, 0.75902639, 0.5814128],
[0.24097362, 0.24097361, 0.58141281],
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[0.0, 0.5, 0.5],
[0.5, 0.0, 0.5]],
'elements': ['Br', 'Br', 'Br', 'Br', 'Hg', 'Ag', 'Ag'],
'abc': [6.67171, 6.67171, 17.91741],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '']}},
{'mat_id': 'agm2000131225',
'prototype_id': 'AB2C6_3507_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/Br/Br6Ag2Hg/xxx_02a-00_agm2000131225',
'formula': 'Ag2HgBr6',
'elements': ['Ag', 'Hg', 'Br'],
'spg': 162,
'nsites': 9,
'stress': [[0.5950733, -8.31e-06, 0.0],
[-8.31e-06, 0.59508234, 0.0],
[0.0, 0.0, -0.17092192]],
'energy_total': -18.01877008,
'total_mag': 2.0655403,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0,
'dos_ef': 13.842234,
'energy_corrected': -18.01877,
'e_above_hull': 0.08074792,
'e_form': -0.21969113,
'e_phase_separation': 0.08074792,
'decomposition': ' HgBr2 AgBr Br ',
'id': 'agm2000131225',
'atoms': {'lattice_mat': [[6.99112392, 2.18e-06, 0.0],
[-3.49564837, 6.05453589, 0.0],
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'coords': [[0.33333276, 0.66666642, 0.5],
[0.66666724, 0.33333365, 0.5],
[2e-08, 1e-08, 0.5],
[0.65838955, 0.99999909, 0.58625178],
[0.3416104, 0.3416095, 0.58625178],
[0.99999998, 0.65838825, 0.58625168],
[0.34161041000000003, 8.699999999999999e-07, 0.41374822],
[0.65838962, 0.65839048, 0.41374822],
[2e-08, 0.34161172, 0.41374829999999996]],
'elements': ['Ag', 'Ag', 'Hg', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br'],
'abc': [6.99112, 6.99121, 18.12697],
'angles': [90.0, 90.0, 120.0004],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000130906',
'prototype_id': 'AB2C4_2432_spg123',
'location': 'runs_ml_1/ternaries/AB2C4/Cl/Cl4Ag2Hg/xxx_02a-00_agm2000130906',
'formula': 'Ag2HgCl4',
'elements': ['Hg', 'Ag', 'Cl'],
'spg': 111,
'nsites': 7,
'stress': [[0.56250817, 0.0, 0.0],
[0.0, 0.56250817, 0.0],
[0.0, 0.0, -0.14245163]],
'energy_total': -16.40890352,
'total_mag': -3.7999999999999996e-06,
'band_gap_ind': 2.2637,
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'dos_ef': 0.0,
'energy_corrected': -16.408903,
'e_above_hull': 0.08248512,
'e_form': -0.7698864999999999,
'e_phase_separation': 0.08248512,
'decomposition': ' HgCl2 AgCl ',
'id': 'agm2000130906',
'atoms': {'lattice_mat': [[6.83492504, 0.0, 0.0],
[0.0, 6.83492504, 0.0],
[0.0, 0.0, 17.26848966]],
'coords': [[0.0, 0.0, 0.5],
[0.0, 0.5, 0.5],
[0.5, 0.0, 0.5],
[0.23702568000000002, 0.76297431, 0.43431709],
[0.76297431, 0.23702566, 0.43431708],
[0.76297428, 0.7629743, 0.56568292],
[0.23702569999999998, 0.23702569999999998, 0.56568291]],
'elements': ['Hg', 'Ag', 'Ag', 'Cl', 'Cl', 'Cl', 'Cl'],
'abc': [6.83493, 6.83493, 17.26849],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '']}},
{'mat_id': 'agm2000131587',
'prototype_id': 'AB2C6_3527_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/Cl/Cl6Ag2Hg/xxx_02a-00_agm2000131587',
'formula': 'Ag2HgCl6',
'elements': ['Ag', 'Hg', 'Cl'],
'spg': 162,
'nsites': 9,
'stress': [[0.492278, 6.000000000000001e-08, 0.0],
[6.000000000000001e-08, 0.492278, 0.0],
[0.0, 0.0, -0.27216318]],
'energy_total': -20.18696301,
'total_mag': 2.1421711,
'band_gap_ind': 0.0,
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'dos_ef': 11.275667,
'energy_corrected': -20.186962,
'e_above_hull': 0.07485153,
'e_form': -0.73995143,
'e_phase_separation': 0.07485153,
'decomposition': ' AgCl2 HgCl2 ',
'id': 'agm2000131587',
'atoms': {'lattice_mat': [[6.7603440599999995, -3.0000000000000004e-08, 0.0],
[-3.38017132, 5.85462961, 0.0],
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'coords': [[0.33333333, 0.66666665, 0.49999999],
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[1e-08, 0.0, 0.49999999],
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[0.6567710999999999, 0.6567710999999999, 0.42029228],
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'elements': ['Ag', 'Ag', 'Hg', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl'],
'abc': [6.76034, 6.760343, 17.84472],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000135229',
'prototype_id': 'AB2C6D6_73_spg147',
'location': 'runs_ml_1/quaternaries/AB2C6D6/H/H6O6Ag2Hg/xxx_02a-00_agm2000135229',
'formula': 'Ag2Hg(HO)6',
'elements': ['Ag', 'Hg', 'H', 'O'],
'spg': 162,
'nsites': 15,
'stress': [[0.27410019999999996, 3.5099999999999994e-06, 0.0],
[-1.81e-06, 0.27409962, 0.0],
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'energy_total': -63.67793447,
'total_mag': 1.9994608999999999,
'band_gap_ind': 0.0,
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'dos_ef': 4.7746572,
'energy_corrected': -67.89168,
'e_above_hull': 0.1851793,
'e_form': -0.84664845,
'e_phase_separation': 0.1851793,
'decomposition': ' AgO HgO H2O ',
'id': 'agm2000135229',
'atoms': {'lattice_mat': [[6.30437558, 2.137e-05, 0.0],
[-3.15218935, 5.45973269, 0.0],
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'elements': ['Ag',
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'H',
'H',
'H',
'H',
'H',
'H',
'O',
'O',
'O',
'O',
'O',
'O'],
'abc': [6.30438, 6.30436, 19.05523],
'angles': [90.0, 90.0, 119.9999],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000130897',
'prototype_id': 'AB2C4_2187_spg111',
'location': 'runs_ml_1/ternaries/AB2C4/Ag/Ag2I4Hg/xxx_02a-00_agm2000130897',
'formula': 'Ag2HgI4',
'elements': ['I', 'Hg', 'Ag'],
'spg': 111,
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'stress': [[0.5773079999999999, 0.0, 0.0],
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'energy_total': -13.75662803,
'total_mag': -1e-07,
'band_gap_ind': 1.7582,
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'dos_ef': 0.0,
'energy_corrected': -13.756628,
'e_above_hull': 0.05696197,
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'decomposition': ' Ag2HgI4 ',
'id': 'agm2000130897',
'atoms': {'lattice_mat': [[6.65784261, 0.0, 0.0],
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'elements': ['I', 'I', 'I', 'I', 'Hg', 'Ag', 'Ag'],
'abc': [6.65784, 6.65784, 18.40781],
'angles': [90.0, 90.0, 90.0],
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'props': ['', '', '', '', '', '', '']}},
{'mat_id': 'agm2000069124',
'prototype_id': 'AB2C4_2154_spg25',
'location': 'runs_3/spg11/Ag/Ag2I4Hg/xxx_02a-00_agm2000069124',
'formula': 'Ag2HgI4',
'elements': ['Ag', 'Hg', 'I'],
'spg': 6,
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'total_mag': 0.0,
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'dos_ef': -0.004915999999999999,
'energy_corrected': -13.729639,
'e_above_hull': 0.060817517,
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'decomposition': ' Ag2HgI4 ',
'id': 'agm2000069124',
'atoms': {'lattice_mat': [[9.7777202, -2e-08, 0.0],
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'elements': ['Ag', 'Ag', 'Hg', 'I', 'I', 'I', 'I'],
'abc': [9.77772, 4.48989, 18.63254],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '']}},
{'mat_id': 'agm2000069123',
'prototype_id': 'AB2C4_2158_spg6',
'location': 'runs_3/spg11/Ag/Ag2I4Hg/xxx_02a-00_agm2000069123',
'formula': 'Ag2HgI4',
'elements': ['Ag', 'Hg', 'I'],
'spg': 6,
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'stress': [[0.6327908600000001, -2e-08, 0.0],
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'energy_total': -12.92456372,
'total_mag': 0.0,
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'dos_ef': 1.7717328,
'energy_corrected': -12.924563,
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'e_form': -0.1028231,
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'decomposition': ' Ag2HgI4 ',
'id': 'agm2000069123',
'atoms': {'lattice_mat': [[6.42653932, 5e-08, 0.0],
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'elements': ['Ag', 'Ag', 'Hg', 'I', 'I', 'I', 'I'],
'abc': [6.42654, 6.36439, 19.4374],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '']}},
{'mat_id': 'agm2000069121',
'prototype_id': 'AB2C4_2156_spg6',
'location': 'runs_3/spg11/Ag/Ag2I4Hg/xxx_02a-00_agm2000069121',
'formula': 'Ag2HgI4',
'elements': ['Ag', 'Hg', 'I'],
'spg': 6,
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'stress': [[0.60362816, -1e-07, 1e-08],
[-1e-07, 0.5969141, -0.05999808],
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'energy_total': -12.76310741,
'total_mag': 0.0,
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'dos_ef': 0.26261547,
'energy_corrected': -12.763107,
'e_above_hull': 0.19889349,
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'decomposition': ' Ag2HgI4 ',
'id': 'agm2000069121',
'atoms': {'lattice_mat': [[6.60227191, 9e-08, 0.0],
[-1.06e-06, 5.83671754, 0.0],
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'coords': [[0.50000006, 0.36647072, 0.53367302],
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'elements': ['Ag', 'Ag', 'Hg', 'I', 'I', 'I', 'I'],
'abc': [6.60227, 5.83672, 19.99927],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '']}},
{'mat_id': 'agm2000069122',
'prototype_id': 'AB2C4_2157_spg6',
'location': 'runs_3/spg11/Ag/Ag2I4Hg/xxx_02a-00_agm2000069122',
'formula': 'Ag2HgI4',
'elements': ['Ag', 'Hg', 'I'],
'spg': 6,
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'stress': [[0.41207109999999997, 3.0000000000000004e-08, 0.0],
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'energy_total': -11.67214523,
'total_mag': 0.0,
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'dos_ef': 0.945023,
'energy_corrected': -11.672145,
'e_above_hull': 0.35474524,
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'decomposition': ' Ag2HgI4 ',
'id': 'agm2000069122',
'atoms': {'lattice_mat': [[11.63746907, -3.0000000000000004e-08, 0.0],
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'elements': ['Ag', 'Ag', 'Hg', 'I', 'I', 'I', 'I'],
'abc': [11.63747, 5.02295, 19.10406],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '']}},
{'mat_id': 'agm2000131032',
'prototype_id': 'AB2C6_3507_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/Ag/Ag2I6Hg/xxx_02a-00_agm2000131032',
'formula': 'Ag2HgI6',
'elements': ['Ag', 'Hg', 'I'],
'spg': 162,
'nsites': 9,
'stress': [[0.5461572, 0.0, 0.0],
[0.0, 0.54615706, 0.0],
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'energy_total': -16.0582571,
'total_mag': 0.0018532,
'band_gap_ind': 0.0,
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'dos_ef': 16.008999,
'energy_corrected': -16.058256,
'e_above_hull': 0.13303985000000002,
'e_form': -0.08368902,
'e_phase_separation': 0.13303985000000002,
'decomposition': ' Ag2HgI4 I ',
'id': 'agm2000131032',
'atoms': {'lattice_mat': [[7.28061699, -0.0, 0.0],
[-3.64030849, 6.3051985, 0.0],
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'coords': [[0.33333333, 0.66666666, 0.5],
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[1.0, 0.34015886, 0.40532559]],
'elements': ['Ag', 'Ag', 'Hg', 'I', 'I', 'I', 'I', 'I', 'I'],
'abc': [7.28062, 7.280618, 18.50364],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000091579',
'prototype_id': 'AB2C2_3219_spg12',
'location': 'runs_3/spg13/O/O2Ag2Hg/xxx_02a-00_agm2000091579',
'formula': 'Ag2HgO2',
'elements': ['Ag', 'Hg', 'O'],
'spg': 65,
'nsites': 10,
'stress': [[0.059162070000000004, 0.0, 0.0],
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'decomposition': ' Ag2HgO2 ',
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{'mat_id': 'agm2000107334',
'prototype_id': 'AB2C2_3883_spg38',
'location': 'runs_3/spg34/O/O2Ag2Hg/xxx_02a-00_agm2000107334',
'formula': 'Ag2HgO2',
'elements': ['Ag', 'Hg', 'O'],
'spg': 38,
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'decomposition': ' Ag2HgO2 ',
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{'mat_id': 'agm2000136155',
'prototype_id': 'ABC2D6_2107_spg149',
'location': 'runs_ml_1/quaternaries/ABC2D6/Br/Br6Ag2HgPb/xxx_02a-00_agm2000136155',
'formula': 'Ag2HgPbBr6',
'elements': ['Ag', 'Hg', 'Pb', 'Br'],
'spg': 149,
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'decomposition': ' AgBr HgBr2 PbBr2 ',
'id': 'agm2000136155',
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{'mat_id': 'agm2000136024',
'prototype_id': 'ABC2D6_2107_spg149',
'location': 'runs_ml_1/quaternaries/ABC2D6/Ag/Ag2I6HgPb/xxx_02a-00_agm2000136024',
'formula': 'Ag2HgPbI6',
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'spg': 149,
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'total_mag': -3e-07,
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'decomposition': ' Ag2HgI4 PbI2 ',
'id': 'agm2000136024',
'atoms': {'lattice_mat': [[7.87678418, -2e-08, 0.0],
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'elements': ['Ag', 'Ag', 'Hg', 'Pb', 'I', 'I', 'I', 'I', 'I', 'I'],
'abc': [7.87678, 7.876787, 18.74001],
'angles': [90.0, 90.0, 120.0],
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'props': ['', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000100941',
'prototype_id': 'AB2C2_3621_spg26',
'location': 'runs_3/spg29/S/S2Ag2Hg/xxx_02a-00_agm2000100941',
'formula': 'Ag2HgS2',
'elements': ['Ag', 'Hg', 'S'],
'spg': 187,
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'dos_ef': -0.0320736,
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'decomposition': ' Ag2HgS2 ',
'id': 'agm2000100941',
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'elements': ['Ag', 'Ag', 'Ag', 'Ag', 'Hg', 'Hg', 'S', 'S', 'S', 'S'],
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{'mat_id': 'agm2000060248',
'prototype_id': 'AB2C2_3100_spg187',
'location': 'runs_3/spg04/S/S2Ag2Hg/xxx_02a-00_agm2000060248',
'formula': 'Ag2HgS2',
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'decomposition': ' Ag2HgS2 ',
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'elements': ['Ag', 'Ag', 'Hg', 'S', 'S'],
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'angles': [90.0, 90.0, 150.0074],
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{'mat_id': 'agm2000093601',
'prototype_id': 'AB2C2_3537_spg8',
'location': 'runs_3/spg13/S/S2Ag2Hg/xxx_02a-00_agm2000093601',
'formula': 'Ag2HgS2',
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'spg': 35,
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'decomposition': ' Ag2HgS2 ',
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'elements': ['Ag', 'Ag', 'Ag', 'Ag', 'Hg', 'Hg', 'S', 'S', 'S', 'S'],
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{'mat_id': 'agm2000059371',
'prototype_id': 'AB2C2_3100_spg187',
'location': 'runs_3/spg04/Se/Se2Ag2Hg/xxx_02a-00_agm2000059371',
'formula': 'Ag2HgSe2',
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'spg': 187,
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'dos_ef': -0.013354099999999999,
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'decomposition': ' Ag2Se HgSe ',
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{'mat_id': 'agm2000092679',
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'location': 'runs_3/spg13/Se/Se2Ag2Hg/xxx_02a-00_agm2000092679',
'formula': 'Ag2HgSe2',
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'spg': 35,
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'decomposition': ' Ag2Se HgSe ',
'id': 'agm2000092679',
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'elements': ['Ag', 'Ag', 'Ag', 'Ag', 'Hg', 'Hg', 'Se', 'Se', 'Se', 'Se'],
'abc': [8.69278, 9.44748, 15.81222],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000130765',
'prototype_id': 'AB2C2_3092_spg38',
'location': 'runs_ml_1/ternaries/AB2C2/Se/Se2Ag2Hg/xxx_02a-00_agm2000130765',
'formula': 'Ag2HgSe2',
'elements': ['Se', 'Hg', 'Ag'],
'spg': 164,
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'total_mag': -1.1e-06,
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'decomposition': ' Ag2Se HgSe ',
'id': 'agm2000130765',
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'elements': ['Se', 'Se', 'Hg', 'Ag', 'Ag'],
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'props': ['', '', '', '', '']}},
{'mat_id': 'agm2000063047',
'prototype_id': 'AB2C2_3145_spg12',
'location': 'runs_3/spg10/Ag/Ag2Te2Hg/xxx_02a-00_agm2000063047',
'formula': 'Ag2HgTe2',
'elements': ['Te', 'Hg', 'Ag'],
'spg': 12,
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'dos_ef': -0.020194,
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'decomposition': ' HgTe Ag2Te ',
'id': 'agm2000063047',
'atoms': {'lattice_mat': [[4.81548065, -0.00721378, 0.0],
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'elements': ['Te', 'Te', 'Te', 'Te', 'Hg', 'Hg', 'Ag', 'Ag', 'Ag', 'Ag'],
'abc': [4.815485, 8.34432, 20.28893],
'angles': [90.0, 90.0, 89.9984],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000069211',
'prototype_id': 'AB2C2_3103_spg25',
'location': 'runs_3/spg11/Ag/Ag2Te2Hg/xxx_02a-00_agm2000069211',
'formula': 'Ag2HgTe2',
'elements': ['Ag', 'Hg', 'Te'],
'spg': 6,
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'stress': [[0.7748617999999999, -2.1e-07, 0.0],
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'energy_total': -12.12807327,
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'dos_ef': 1.0020196,
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'e_above_hull': 0.13099416,
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'decomposition': ' HgTe Ag2Te ',
'id': 'agm2000069211',
'atoms': {'lattice_mat': [[4.69704514, -2.5e-07, 0.0],
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'elements': ['Ag', 'Ag', 'Hg', 'Te', 'Te'],
'abc': [4.69705, 7.00651, 17.91545],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '']}},
{'mat_id': 'agm2000069214',
'prototype_id': 'AB2C2_3249_spg1',
'location': 'runs_3/spg11/Ag/Ag2Te2Hg/xxx_02a-00_agm2000069214',
'formula': 'Ag2HgTe2',
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'decomposition': ' HgTe Ag2Te ',
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{'mat_id': 'agm2000069217',
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'decomposition': ' HgTe Ag2Te ',
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{'mat_id': 'agm2000069218',
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'formula': 'Ag2HgTe2',
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'decomposition': ' HgTe Ag2Te ',
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{'mat_id': 'agm2000069213',
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'location': 'runs_3/spg11/Ag/Ag2Te2Hg/xxx_02a-00_agm2000069213',
'formula': 'Ag2HgTe2',
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'decomposition': ' HgTe Ag2Te ',
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'elements': ['Ag', 'Ag', 'Hg', 'Te', 'Te'],
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{'mat_id': 'agm2000069215',
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'location': 'runs_3/spg11/Ag/Ag2Te2Hg/xxx_02a-00_agm2000069215',
'formula': 'Ag2HgTe2',
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'decomposition': ' HgTe Ag2Te ',
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{'mat_id': 'agm2000069216',
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'formula': 'Ag2HgTe2',
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'decomposition': ' HgTe Ag2Te ',
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{'mat_id': 'agm2000083474',
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'location': 'runs_3/spg13/Ag/Ag2Te2Hg/xxx_02a-00_agm2000083474',
'formula': 'Ag2HgTe2',
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'decomposition': ' HgTe Ag2Te ',
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'elements': ['Te', 'Te', 'Te', 'Te', 'Hg', 'Hg', 'Ag', 'Ag', 'Ag', 'Ag'],
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{'mat_id': 'agm2000069212',
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'location': 'runs_3/spg11/Ag/Ag2Te2Hg/xxx_02a-00_agm2000069212',
'formula': 'Ag2HgTe2',
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'decomposition': ' HgTe Ag2Te ',
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{'mat_id': 'agm2000069259',
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'location': 'runs_3/spg11/Ag/Ag2Te3Hg/xxx_02a-00_agm2000069259',
'formula': 'Ag2HgTe3',
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'decomposition': ' HgTe Te Ag2Te ',
'id': 'agm2000069259',
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'elements': ['Ag', 'Ag', 'Hg', 'Te', 'Te', 'Te'],
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{'mat_id': 'agm2000069260',
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'location': 'runs_3/spg11/Ag/Ag2Te3Hg/xxx_02a-00_agm2000069260',
'formula': 'Ag2HgTe3',
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'decomposition': ' HgTe Te Ag2Te ',
'id': 'agm2000069260',
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'elements': ['Ag', 'Ag', 'Hg', 'Te', 'Te', 'Te'],
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{'mat_id': 'agm2000069261',
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'location': 'runs_3/spg11/Ag/Ag2Te3Hg/xxx_02a-00_agm2000069261',
'formula': 'Ag2HgTe3',
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'decomposition': ' HgTe Te Ag2Te ',
'id': 'agm2000069261',
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'elements': ['Ag', 'Ag', 'Hg', 'Te', 'Te', 'Te'],
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'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000069309',
'prototype_id': 'AB2C4_2179_spg1',
'location': 'runs_3/spg11/Ag/Ag2Te4Hg/xxx_02a-00_agm2000069309',
'formula': 'Ag2HgTe4',
'elements': ['Ag', 'Hg', 'Te'],
'spg': 1,
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'stress': [[0.60681427, -0.00658196, -0.02409096],
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'dos_ef': -0.052486,
'energy_corrected': -18.29532,
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'decomposition': ' HgTe Te Ag2Te ',
'id': 'agm2000069309',
'atoms': {'lattice_mat': [[7.48598648, 0.53142646, 0.0],
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'elements': ['Ag', 'Ag', 'Hg', 'Te', 'Te', 'Te', 'Te'],
'abc': [7.504829, 4.781949, 19.31745],
'angles': [90.0, 90.0, 82.2539],
'cartesian': False,
'props': ['', '', '', '', '', '', '']}},
{'mat_id': 'agm2000069310',
'prototype_id': 'AB2C4_2180_spg1',
'location': 'runs_3/spg11/Ag/Ag2Te4Hg/xxx_02a-00_agm2000069310',
'formula': 'Ag2HgTe4',
'elements': ['Ag', 'Hg', 'Te'],
'spg': 1,
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'stress': [[0.69488704, 0.0227949, -0.02286769],
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'total_mag': 0.0,
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'dos_ef': -0.062320799999999996,
'energy_corrected': -17.973831,
'e_above_hull': 0.1560811,
'e_form': 0.08531048000000001,
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'decomposition': ' HgTe Te Ag2Te ',
'id': 'agm2000069310',
'atoms': {'lattice_mat': [[8.53395638, -1.90105477, 0.0],
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'abc': [8.743138, 4.822065, 19.41816],
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'cartesian': False,
'props': ['', '', '', '', '', '', '']}},
{'mat_id': 'agm2000069312',
'prototype_id': 'AB2C4_2182_spg3',
'location': 'runs_3/spg11/Ag/Ag2Te4Hg/xxx_02a-00_agm2000069312',
'formula': 'Ag2HgTe4',
'elements': ['Ag', 'Hg', 'Te'],
'spg': 3,
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'decomposition': ' HgTe Te Ag2Te ',
'id': 'agm2000069312',
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{'mat_id': 'agm2000069311',
'prototype_id': 'AB2C4_2181_spg6',
'location': 'runs_3/spg11/Ag/Ag2Te4Hg/xxx_02a-00_agm2000069311',
'formula': 'Ag2HgTe4',
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'decomposition': ' HgTe Te Ag2Te ',
'id': 'agm2000069311',
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{'mat_id': 'agm2000123042',
'prototype_id': 'AB2_3719_spg189',
'location': 'runs_ml_1/binaries/AB2/Ag/Ag2I/xxx_02a-00_agm2000123042',
'formula': 'Ag2I',
'elements': ['I', 'Ag'],
'spg': 189,
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'decomposition': ' AgI Ag ',
'id': 'agm2000123042',
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'elements': ['I', 'I', 'I', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag', 'Ag'],
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'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000079755',
'prototype_id': 'AB2C2_3494_spg6',
'location': 'runs_3/spg11/O/OAg2I2/xxx_02a-00_agm2000079755',
'formula': 'Ag2I2O',
'elements': ['Ag', 'I', 'O'],
'spg': 6,
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'decomposition': ' AgIO3 AgI ',
'id': 'agm2000079755',
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{'mat_id': 'agm2000111865',
'prototype_id': 'A2B3_2073_spg1',
'location': 'runs_ml_1/binaries/A2B3/Ag/Ag2I3/xxx_02a-00_agm2000111865',
'formula': 'Ag2I3',
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'total_mag': -3e-07,
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'dos_ef': 5.6483026,
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'decomposition': ' AgI I ',
'id': 'agm2000111865',
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'elements': ['I', 'I', 'I', 'I', 'I', 'I', 'Ag', 'Ag', 'Ag', 'Ag'],
'abc': [7.281505, 7.37845, 20.70134],
'angles': [90.0, 90.0, 103.685],
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'props': ['', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000048314',
'prototype_id': 'A2B3_1778_spg3',
'location': 'runs_2/spg73/Ag/Ag2I3/xxx_02a-00_agm2000048314',
'formula': 'Ag2I3',
'elements': ['I', 'Ag'],
'spg': 3,
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'total_mag': 8e-07,
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'decomposition': ' AgI I ',
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'elements': ['I', 'I', 'I', 'I', 'I', 'I', 'Ag', 'Ag', 'Ag', 'Ag'],
'abc': [11.30124, 9.489854, 15.09532],
'angles': [90.0, 90.0, 113.288],
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'props': ['', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000048313',
'prototype_id': 'A2B3_1777_spg183',
'location': 'runs_2/spg73/Ag/Ag2I3/xxx_02a-00_agm2000048313',
'formula': 'Ag2I3',
'elements': ['I', 'Ag'],
'spg': 183,
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'total_mag': 2e-07,
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'decomposition': ' AgI I ',
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'elements': ['I', 'I', 'I', 'I', 'I', 'I', 'Ag', 'Ag', 'Ag', 'Ag'],
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{'mat_id': 'agm2000041225',
'prototype_id': 'A2B3_1790_spg157',
'location': 'runs_2/spg70/Ag/Ag2I3/xxx_02p-00_agm2000041225',
'formula': 'Ag2I3',
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'decomposition': ' AgI I ',
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{'mat_id': 'agm2000076522',
'prototype_id': 'AB2C3_3125_spg25',
'location': 'runs_3/spg11/Cl/ClAg2I3/xxx_02a-00_agm2000076522',
'formula': 'Ag2I3Cl',
'elements': ['Ag', 'I', 'Cl'],
'spg': 1,
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'dos_ef': -0.0004,
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'decomposition': ' AgI I AgCl ',
'id': 'agm2000076522',
'atoms': {'lattice_mat': [[4.40479232, 0.87929227, 0.0],
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'angles': [90.0, 90.0, 44.5196],
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'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000113894',
'prototype_id': 'A2B5_351_spg157',
'location': 'runs_ml_1/binaries/A2B5/Ag/Ag2I5/xxx_02a-00_agm2000113894',
'formula': 'Ag2I5',
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'spg': 157,
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'decomposition': ' AgI I ',
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'props': ['', '', '', '', '', '', '']}},
{'mat_id': 'agm2000085584',
'prototype_id': 'ABC2_9708_spg115',
'location': 'runs_3/spg13/Br/BrAg2I/xxx_02a-00_agm2000085584',
'formula': 'Ag2IBr',
'elements': ['Ag', 'I', 'Br'],
'spg': 99,
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'stress': [[0.53594726, 0.00140771, 0.00757226],
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'total_mag': 0.00016099999999999998,
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'decomposition': ' AgI AgBr ',
'id': 'agm2000085584',
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'elements': ['Ag', 'Ag', 'Ag', 'Ag', 'I', 'I', 'Br', 'Br'],
'abc': [6.37154, 6.23412, 18.56032],
'angles': [90.0, 90.0, 90.0005],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000063786',
'prototype_id': 'ABC2_9709_spg5',
'location': 'runs_3/spg10/Br/BrAg2I/xxx_02a-00_agm2000063786',
'formula': 'Ag2IBr',
'elements': ['I', 'Br', 'Ag'],
'spg': 38,
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'stress': [[0.3721038, 0.0, 0.0],
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'decomposition': ' AgI AgBr ',
'id': 'agm2000063786',
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'abc': [16.39927, 5.97199, 15.00886],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000052339',
'prototype_id': 'ABC2_9670_spg6',
'location': 'runs_3/spg04/Br/BrAg2I/xxx_02a-00_agm2000052339',
'formula': 'Ag2IBr',
'elements': ['Ag', 'I', 'Br'],
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'decomposition': ' AgI AgBr ',
'id': 'agm2000052339',
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'elements': ['Ag', 'Ag', 'I', 'Br'],
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'cartesian': False,
'props': ['', '', '', '']}},
{'mat_id': 'agm2000095578',
'prototype_id': 'ABC2_10165_spg26',
'location': 'runs_3/spg29/Br/BrAg2I/xxx_02a-00_agm2000095578',
'formula': 'Ag2IBr',
'elements': ['Ag', 'I', 'Br'],
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'decomposition': ' AgI AgBr ',
'id': 'agm2000095578',
'atoms': {'lattice_mat': [[9.81163761, -3.0000000000000004e-08, 0.0],
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'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000130634',
'prototype_id': 'AB2C2_3907_spg164',
'location': 'runs_ml_1/ternaries/AB2C2/Br/Br2Ag2I/xxx_02a-00_agm2000130634',
'formula': 'Ag2IBr2',
'elements': ['I', 'Br', 'Ag'],
'spg': 164,
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'decomposition': ' I AgBr ',
'id': 'agm2000130634',
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'elements': ['I', 'Br', 'Br', 'Ag', 'Ag'],
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'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '']}},
{'mat_id': 'agm2000085477',
'prototype_id': 'A2B3C3_1019_spg8',
'location': 'runs_3/spg13/Br/Br3Ag2I3/xxx_02a-00_agm2000085477',
'formula': 'Ag2(IBr)3',
'elements': ['Ag', 'I', 'Br'],
'spg': 8,
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'decomposition': ' I2Br I AgBr ',
'id': 'agm2000085477',
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'abc': [9.44887, 8.41075, 19.04453],
'angles': [90.0, 90.0, 90.0],
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{'mat_id': 'agm2000075979',
'prototype_id': 'AB2C3_3615_spg6',
'location': 'runs_3/spg11/Br/Br3Ag2I/xxx_02a-00_agm2000075979',
'formula': 'Ag2IBr3',
'elements': ['Ag', 'I', 'Br'],
'spg': 6,
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'decomposition': ' IBr AgBr ',
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{'mat_id': 'agm2000086493',
'prototype_id': 'ABC2_9708_spg115',
'location': 'runs_3/spg13/Cl/ClAg2I/xxx_02a-00_agm2000086493',
'formula': 'Ag2ICl',
'elements': ['I', 'Ag', 'Cl'],
'spg': 99,
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'decomposition': ' AgI AgCl ',
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'elements': ['I', 'I', 'Ag', 'Ag', 'Ag', 'Ag', 'Cl', 'Cl'],
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'angles': [90.0, 90.0, 90.0],
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'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000103603',
'prototype_id': 'ABC2_9742_spg5',
'location': 'runs_3/spg34/Cl/ClAg2I/xxx_02a-00_agm2000103603',
'formula': 'Ag2ICl',
'elements': ['Ag', 'I', 'Cl'],
'spg': 123,
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'decomposition': ' AgI AgCl ',
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'angles': [90.0, 90.0, 90.0],
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'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000053070',
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'location': 'runs_3/spg04/Cl/ClAg2I/xxx_02a-00_agm2000053070',
'formula': 'Ag2ICl',
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'decomposition': ' AgI AgCl ',
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{'mat_id': 'agm2000096118',
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'location': 'runs_3/spg29/Cl/ClAg2I/xxx_02a-00_agm2000096118',
'formula': 'Ag2ICl',
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'decomposition': ' AgI AgCl ',
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'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000130660',
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'location': 'runs_ml_1/ternaries/AB2C2/Cl/Cl2Ag2I/xxx_02a-00_agm2000130660',
'formula': 'Ag2ICl2',
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'spg': 164,
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'total_mag': 9e-07,
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'decomposition': ' I AgCl ',
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{'mat_id': 'agm2000052777',
'prototype_id': 'A2B3C3_376_spg6',
'location': 'runs_3/spg04/Cl/Cl3Ag2I3/xxx_02a-00_agm2000052777',
'formula': 'Ag2(ICl)3',
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'decomposition': ' ICl I AgCl ',
'id': 'agm2000052777',
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'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000076311',
'prototype_id': 'A2B3C3_590_spg6',
'location': 'runs_3/spg11/Cl/Cl3Ag2I3/xxx_02a-00_agm2000076311',
'formula': 'Ag2(ICl)3',
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'spg': 25,
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'decomposition': ' ICl I AgCl ',
'id': 'agm2000076311',
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'elements': ['Ag', 'Ag', 'I', 'I', 'I', 'Cl', 'Cl', 'Cl'],
'abc': [10.33743, 5.92195, 19.18958],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000076310',
'prototype_id': 'A2B3C3_868_spg25',
'location': 'runs_3/spg11/Cl/Cl3Ag2I3/xxx_02a-00_agm2000076310',
'formula': 'Ag2(ICl)3',
'elements': ['Ag', 'I', 'Cl'],
'spg': 25,
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'stress': [[0.32726175, -3.2e-07, 1e-08],
[-3.2e-07, 0.33282578, -0.00267095],
[1e-08, -0.00267066, -0.10954577]],
'energy_total': -16.56187264,
'total_mag': 0.4586304,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0007,
'dos_ef': 8.13155,
'energy_corrected': -16.561872,
'e_above_hull': 0.17254308000000002,
'e_form': -0.30593005,
'e_phase_separation': 0.17254308000000002,
'decomposition': ' ICl I AgCl ',
'id': 'agm2000076310',
'atoms': {'lattice_mat': [[11.78114618, 5.075000000000001e-05, 0.0],
[-1.968e-05, 3.79469227, 0.0],
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'coords': [[0.49999994000000003, 0.57464584, 0.44641783],
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[0.49999999, 0.07484829, 0.34608818],
[0.1451119, 0.58215219, 0.58194428],
[0.85488657, 0.58215149, 0.58194404],
[0.99999911, 0.08486718, 0.40784309]],
'elements': ['Ag', 'Ag', 'I', 'I', 'I', 'Cl', 'Cl', 'Cl'],
'abc': [11.78115, 3.79469, 19.62981],
'angles': [90.0, 90.0, 90.0001],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000131590',
'prototype_id': 'AB2C6_3507_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/Cl/Cl6Ag2I/xxx_02a-00_agm2000131590',
'formula': 'Ag2ICl6',
'elements': ['Ag', 'I', 'Cl'],
'spg': 162,
'nsites': 9,
'stress': [[0.45680000000000004, -8e-08, 0.0],
[-8e-08, 0.45680004, 0.0],
[0.0, 0.0, -0.22928]],
'energy_total': -19.78642368,
'total_mag': 1.0014406,
'band_gap_ind': 0.23970000000000002,
'band_gap_dir': 0.4171,
'dos_ef': 2.2329001,
'energy_corrected': -19.786423,
'e_above_hull': 0.14041674,
'e_form': -0.5567436,
'e_phase_separation': 0.14041674,
'decomposition': ' Ag2Cl3 ICl3 ',
'id': 'agm2000131590',
'atoms': {'lattice_mat': [[7.21571745, -2e-08, 0.0],
[-3.60785973, 6.24899482, 0.0],
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'elements': ['Ag', 'Ag', 'I', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl'],
'abc': [7.21572, 7.215714, 17.6001],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000104969',
'prototype_id': 'ABC2_10276_spg30',
'location': 'runs_3/spg34/F/FAg2I/xxx_02a-00_agm2000104969',
'formula': 'Ag2IF',
'elements': ['Ag', 'I', 'F'],
'spg': 59,
'nsites': 8,
'stress': [[0.03176704, -9.350000000000001e-05, -1.2490000000000002e-05],
[-9.347e-05, 0.034422140000000004, 2.92e-06],
[-1.2440000000000001e-05, 2.91e-06, -0.29033357]],
'energy_total': -22.65246381,
'total_mag': 0.0,
'band_gap_ind': 1.7775,
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'dos_ef': 0.0,
'energy_corrected': -22.652464,
'e_above_hull': 0.07176548,
'e_form': -0.6632641,
'e_phase_separation': 0.07176548,
'decomposition': ' AgIF6 Ag2F AgI ',
'id': 'agm2000104969',
'atoms': {'lattice_mat': [[7.22386322, 0.0324013, 0.0],
[-0.027346350000000002, 6.14365295, 0.0],
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[2.8460000000000002e-05, 0.39220857000000003, 0.58724237],
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[0.49992192, 0.39208344, 0.52751335]],
'elements': ['Ag', 'Ag', 'Ag', 'Ag', 'I', 'I', 'F', 'F'],
'abc': [7.223933, 6.143711, 18.17047],
'angles': [90.0, 90.0, 89.9981],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000088406',
'prototype_id': 'ABC2_9708_spg115',
'location': 'runs_3/spg13/F/FAg2I/xxx_02a-00_agm2000088406',
'formula': 'Ag2IF',
'elements': ['Ag', 'I', 'F'],
'spg': 35,
'nsites': 8,
'stress': [[0.06192484, 1e-08, 0.0],
[1e-08, 0.1692507, 0.00801575],
[0.0, 0.00801575, -0.2901178]],
'energy_total': -22.47702263,
'total_mag': 0.0,
'band_gap_ind': 1.7873999999999999,
'band_gap_dir': 1.8463,
'dos_ef': 0.0,
'energy_corrected': -22.477022,
'e_above_hull': 0.09369563,
'e_form': -0.641334,
'e_phase_separation': 0.09369563,
'decomposition': ' AgIF6 Ag2F AgI ',
'id': 'agm2000088406',
'atoms': {'lattice_mat': [[6.22336425, -2e-08, 0.0],
[4.7e-07, 6.68486854, 0.0],
[0.0, 0.0, 17.62116089]],
'coords': [[0.25032489, 0.01081288, 0.5110930300000001],
[0.74967512, 0.01081285, 0.5110930300000001],
[0.75032487, 0.51081285, 0.5110930300000001],
[0.24967513, 0.51081285, 0.5110930300000001],
[1.0, 0.76100365, 0.41453159],
[0.50000003, 0.26100368, 0.41453159],
[1e-08, 0.26033349, 0.56328234],
[0.50000002, 0.76033346, 0.56328234]],
'elements': ['Ag', 'Ag', 'Ag', 'Ag', 'I', 'I', 'F', 'F'],
'abc': [6.22336, 6.68487, 17.62116],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000065380',
'prototype_id': 'ABC2_9709_spg5',
'location': 'runs_3/spg10/F/FAg2I/xxx_02a-00_agm2000065380',
'formula': 'Ag2IF',
'elements': ['I', 'Ag', 'F'],
'spg': 38,
'nsites': 8,
'stress': [[0.06787112000000001, 0.0, 0.0],
[0.0, 0.03569535, 0.0],
[0.0, 0.0, -0.16684967]],
'energy_total': -22.0564609,
'total_mag': 0.0,
'band_gap_ind': 2.7475,
'band_gap_dir': 2.7475,
'dos_ef': 0.0,
'energy_corrected': -22.056461,
'e_above_hull': 0.14626585,
'e_form': -0.5887638,
'e_phase_separation': 0.14626585,
'decomposition': ' AgIF6 Ag2F AgI ',
'id': 'agm2000065380',
'atoms': {'lattice_mat': [[13.80646801, 0.0, 0.0],
[0.0, 5.97367121, 0.0],
[0.0, 0.0, 15.00255145]],
'coords': [[0.45623611000000003, 0.31977358, 0.5],
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[0.30157413, 0.06972372, 0.49991496],
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[0.19047566, 0.81977355, 0.50000001]],
'elements': ['I', 'I', 'Ag', 'Ag', 'Ag', 'Ag', 'F', 'F'],
'abc': [13.80647, 5.97367, 15.00255],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000054940',
'prototype_id': 'ABC2_9669_spg6',
'location': 'runs_3/spg04/F/FAg2I/xxx_02a-00_agm2000054940',
'formula': 'Ag2IF',
'elements': ['Ag', 'I', 'F'],
'spg': 25,
'nsites': 4,
'stress': [[0.04957625, -0.06027556, 0.0],
[-0.06027556, 0.02196636, 0.0],
[0.0, 0.0, -0.26764372000000003]],
'energy_total': -9.91467715,
'total_mag': 0.0,
'band_gap_ind': 1.2963,
'band_gap_dir': 1.2963,
'dos_ef': -0.0004052,
'energy_corrected': -9.914678,
'e_above_hull': 0.4246542,
'e_form': -0.31037542,
'e_phase_separation': 0.4246542,
'decomposition': ' AgIF6 Ag2F AgI ',
'id': 'agm2000054940',
'atoms': {'lattice_mat': [[7.18635969, -1.19741293, 0.0],
[5.1584645, 2.69520455, 0.0],
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'coords': [[0.11881642, 0.41795757, 0.57687047],
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[0.61837673, 0.6801748200000001, 0.5],
[0.11785042, 0.7337000300000001, 0.49999999]],
'elements': ['Ag', 'Ag', 'I', 'F'],
'abc': [7.285435, 5.820121, 17.72507],
'angles': [90.0, 90.0, 37.0461],
'cartesian': False,
'props': ['', '', '', '']}},
{'mat_id': 'agm2000132366',
'prototype_id': 'AB2C6_3507_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/F/F6Ag2I/xxx_02a-00_agm2000132366',
'formula': 'Ag2IF6',
'elements': ['Ag', 'I', 'F'],
'spg': 162,
'nsites': 9,
'stress': [[0.8256249, -3.0000000000000004e-08, 0.0],
[-3.0000000000000004e-08, 0.8256252, 0.0],
[0.0, 0.0, -0.69068056]],
'energy_total': -28.98592172,
'total_mag': 1.0066063,
'band_gap_ind': 0.47640000000000005,
'band_gap_dir': 0.6572,
'dos_ef': 0.28674000000000005,
'energy_corrected': -28.985922,
'e_above_hull': 0.13906692,
'e_form': -1.4677772999999998,
'e_phase_separation': 0.13906692,
'decomposition': ' AgIF6 Ag2F AgI ',
'id': 'agm2000132366',
'atoms': {'lattice_mat': [[6.6048539900000005, -2e-08, 0.0],
[-3.30242717, 5.71997235, 0.0],
[0.0, 0.0, 16.66901694]],
'coords': [[0.33333334000000003, 0.6666666800000001, 0.49999999],
[0.66666666, 0.33333333, 0.49999999],
[0.0, 0.0, 0.49999999],
[0.69998919, 0.9999999900000001, 0.55006345],
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[0.0, 0.69998919, 0.55006345],
[0.30001079999999997, 0.0, 0.44993656],
[0.69998921, 0.69998921, 0.44993656],
[0.9999999900000001, 0.30001079999999997, 0.44993656]],
'elements': ['Ag', 'Ag', 'I', 'F', 'F', 'F', 'F', 'F', 'F'],
'abc': [6.60485, 6.604854, 16.66902],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000131227',
'prototype_id': 'AB2C6_3507_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/Br/Br6Ag2Ir/xxx_02a-00_agm2000131227',
'formula': 'Ag2IrBr6',
'elements': ['Ag', 'Ir', 'Br'],
'spg': 162,
'nsites': 9,
'stress': [[0.49554387, -5e-08, 0.0],
[-5e-08, 0.49554375, 0.0],
[0.0, 0.0, -0.05047778]],
'energy_total': -27.07638783,
'total_mag': -0.0017017,
'band_gap_ind': 0.0,
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'dos_ef': 14.6088705,
'energy_corrected': -27.076387,
'e_above_hull': 0.0,
'e_form': -0.2750707,
'e_phase_separation': -0.005617948,
'decomposition': ' Ag2IrBr6 ',
'id': 'agm2000131227',
'atoms': {'lattice_mat': [[6.9742732, -2e-08, 0.0],
[-3.48713719, 6.03989715, 0.0],
[0.0, 0.0, 17.87476527]],
'coords': [[0.33333333, 0.66666667, 0.5],
[0.66666667, 0.33333333, 0.5],
[0.0, 1e-08, 0.49999999],
[0.70684629, 0.0, 0.58041407],
[0.29315371, 0.29315371, 0.58041407],
[0.0, 0.70684628, 0.58041407],
[0.29315371, 1.0, 0.41958594],
[0.70684628, 0.70684628, 0.41958593],
[1.0, 0.29315372, 0.41958594]],
'elements': ['Ag', 'Ag', 'Ir', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br'],
'abc': [6.97427, 6.974277, 17.87477],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000131589',
'prototype_id': 'AB2C6_3507_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/Cl/Cl6Ag2Ir/xxx_02a-00_agm2000131589',
'formula': 'Ag2IrCl6',
'elements': ['Ag', 'Ir', 'Cl'],
'spg': 162,
'nsites': 9,
'stress': [[0.50081116, 3.0000000000000004e-08, 0.0],
[3.0000000000000004e-08, 0.50081116, 0.0],
[0.0, 0.0, -0.2956468]],
'energy_total': -29.7731026,
'total_mag': 0.894654,
'band_gap_ind': 0.0,
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'dos_ef': 11.435018,
'energy_corrected': -29.773102,
'e_above_hull': 0.0,
'e_form': -0.85405564,
'e_phase_separation': -0.009186763,
'decomposition': ' Ag2IrCl6 ',
'id': 'agm2000131589',
'atoms': {'lattice_mat': [[6.72093196, 1e-08, 0.0],
[-3.36046568, 5.82049758, 0.0],
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'coords': [[0.33333333, 0.66666667, 0.49999999],
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[0.0, 1e-08, 0.49999999],
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[0.7131566300000001, 0.7131566300000001, 0.42440489000000003],
[0.0, 0.28684337, 0.4244049]],
'elements': ['Ag', 'Ag', 'Ir', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl'],
'abc': [6.72093, 6.720936, 17.6718],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000132365',
'prototype_id': 'AB2C6_3507_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/F/F6Ag2Ir/xxx_02a-00_agm2000132365',
'formula': 'Ag2IrF6',
'elements': ['Ag', 'Ir', 'F'],
'spg': 162,
'nsites': 9,
'stress': [[0.48448655, -5e-08, 0.0],
[-5e-08, 0.48448646, 0.0],
[0.0, 0.0, -0.7917768]],
'energy_total': -37.27595432,
'total_mag': 1.035985,
'band_gap_ind': 0.0,
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'dos_ef': 8.83812,
'energy_corrected': -37.275955,
'e_above_hull': 0.032747682,
'e_form': -1.576573,
'e_phase_separation': -0.007980647,
'decomposition': ' Ag2IrF6 ',
'id': 'agm2000132365',
'atoms': {'lattice_mat': [[6.23225134, -1e-08, 0.0],
[-3.11612618, 5.3972875, 0.0],
[0.0, 0.0, 17.03465732]],
'coords': [[0.33333334000000003, 0.6666666800000001, 0.49999999],
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[0.7283279500000001, 0.7283279500000001, 0.4402789],
[1.0, 0.27167205, 0.4402789]],
'elements': ['Ag', 'Ag', 'Ir', 'F', 'F', 'F', 'F', 'F', 'F'],
'abc': [6.23225, 6.232255, 17.03466],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000131034',
'prototype_id': 'AB2C6_3507_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/Ag/Ag2I6Ir/xxx_02a-00_agm2000131034',
'formula': 'Ag2IrI6',
'elements': ['Ag', 'Ir', 'I'],
'spg': 162,
'nsites': 9,
'stress': [[0.47654265, -3.0000000000000004e-08, 0.0],
[-3.0000000000000004e-08, 0.4765427, 0.0],
[0.0, 0.0, -0.05852629]],
'energy_total': -24.97087167,
'total_mag': -0.0003238,
'band_gap_ind': 0.0,
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'dos_ef': 14.012009,
'energy_corrected': -24.970871,
'e_above_hull': 0.046819806000000005,
'e_form': -0.1229571,
'e_phase_separation': 0.046819806000000005,
'decomposition': ' IrI3 I AgI ',
'id': 'agm2000131034',
'atoms': {'lattice_mat': [[7.33636277, -0.0, 0.0],
[-3.6681818, 6.35347691, 0.0],
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'coords': [[0.33333333, 0.66666667, 0.5],
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[0.0, 0.29796416000000003, 0.41391853]],
'elements': ['Ag', 'Ag', 'Ir', 'I', 'I', 'I', 'I', 'I', 'I'],
'abc': [7.33636, 7.336365, 18.11951],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000059563',
'prototype_id': 'AB2C3_3123_spg38',
'location': 'runs_3/spg04/Se/Se3Ag2Ir/xxx_02a-00_agm2000059563',
'formula': 'Ag2IrSe3',
'elements': ['Ag', 'Ir', 'Se'],
'spg': 6,
'nsites': 6,
'stress': [[0.95896876, 0.02717812, 0.0],
[0.02717814, 0.99588424, 0.0],
[0.0, 0.0, -0.17130108]],
'energy_total': -24.52466748,
'total_mag': 0.0,
'band_gap_ind': 0.0,
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'dos_ef': 1.7662635999999998,
'energy_corrected': -24.524668,
'e_above_hull': 0.28178084000000003,
'e_form': 0.08207056,
'e_phase_separation': 0.28178084000000003,
'decomposition': ' Ag2Se IrSe2 ',
'id': 'agm2000059563',
'atoms': {'lattice_mat': [[7.24580724, 0.67649326, 0.0],
[3.21141207, 2.77634151, 0.0],
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'coords': [[0.8337705, 0.14734627, 0.6014085100000001],
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'elements': ['Ag', 'Ag', 'Ir', 'Se', 'Se', 'Se'],
'abc': [7.277321, 4.245141, 19.79448],
'angles': [90.0, 90.0, 35.5104],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000092886',
'prototype_id': 'AB2C3_3321_spg8',
'location': 'runs_3/spg13/Se/Se3Ag2Ir/xxx_02a-00_agm2000092886',
'formula': 'Ag2IrSe3',
'elements': ['Ag', 'Ir', 'Se'],
'spg': 1,
'nsites': 12,
'stress': [[0.884899, -0.00596193, 0.0405824],
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[0.04058237, 0.055375270000000004, -0.12649929999999998]],
'energy_total': -48.37781334,
'total_mag': 0.0,
'band_gap_ind': 0.0019,
'band_gap_dir': 0.08850000000000001,
'dos_ef': 3.2600112,
'energy_corrected': -48.377815,
'e_above_hull': 0.33774096000000003,
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'decomposition': ' Ag2Se IrSe2 ',
'id': 'agm2000092886',
'atoms': {'lattice_mat': [[7.89620294, 0.86987801, 0.0],
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'elements': ['Ag',
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'Ag',
'Ag',
'Ir',
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'Se',
'Se',
'Se',
'Se',
'Se'],
'abc': [7.94397, 5.258519, 19.07849],
'angles': [90.0, 90.0, 87.5864],
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'props': ['', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000080707',
'prototype_id': 'AB2C4_2154_spg25',
'location': 'runs_3/spg11/Se/Se4Ag2Ir/xxx_02a-00_agm2000080707',
'formula': 'Ag2IrSe4',
'elements': ['Ag', 'Ir', 'Se'],
'spg': 25,
'nsites': 7,
'stress': [[0.5878198, -4e-08, 0.0],
[-4e-08, 0.59486943, -0.03596476],
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'total_mag': -1e-07,
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'decomposition': ' Ag2Se Ir3Se8 AgSe2 ',
'id': 'agm2000080707',
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'elements': ['Ag', 'Ag', 'Ir', 'Se', 'Se', 'Se', 'Se'],
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'props': ['', '', '', '', '', '', '']}},
{'mat_id': 'agm2000072573',
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'decomposition': ' Ag MoAs2 ',
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'angles': [90.0, 90.0, 72.5584],
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'props': ['', '', '', '', '']}},
{'mat_id': 'agm2000051354',
'prototype_id': 'AB2C2_3097_spg38',
'location': 'runs_3/spg04/As/As2MoAg2/xxx_02a-00_agm2000051354',
'formula': 'Ag2MoAs2',
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'spg': 38,
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'dos_ef': 2.3990045,
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'decomposition': ' Ag MoAs2 ',
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'elements': ['Ag', 'Ag', 'Mo', 'As', 'As'],
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'angles': [90.0, 90.0, 107.6825],
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'props': ['', '', '', '', '']}},
{'mat_id': 'agm2000102342',
'prototype_id': 'AB2C2_3148_spg38',
'location': 'runs_3/spg34/As/As2MoAg2/xxx_02a-00_agm2000102342',
'formula': 'Ag2MoAs2',
'elements': ['Ag', 'Mo', 'As'],
'spg': 38,
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'stress': [[1.2534795, 1e-08, 0.0],
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'total_mag': -0.0002919,
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'decomposition': ' Ag MoAs2 ',
'id': 'agm2000102342',
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'elements': ['Ag', 'Ag', 'Ag', 'Ag', 'Mo', 'Mo', 'As', 'As', 'As', 'As'],
'abc': [3.04754, 9.60458, 19.07566],
'angles': [90.0, 90.0, 90.0],
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'props': ['', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000072572',
'prototype_id': 'AB2C2_3097_spg38',
'location': 'runs_3/spg11/As/As2MoAg2/xxx_02a-00_agm2000072572',
'formula': 'Ag2MoAs2',
'elements': ['Ag', 'Mo', 'As'],
'spg': 8,
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'total_mag': -6e-07,
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'decomposition': ' Ag MoAs2 ',
'id': 'agm2000072572',
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'angles': [90.0, 90.0, 69.1326],
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'props': ['', '', '', '', '']}},
{'mat_id': 'agm2000072575',
'prototype_id': 'AB2C2_3253_spg8',
'location': 'runs_3/spg11/As/As2MoAg2/xxx_02a-00_agm2000072575',
'formula': 'Ag2MoAs2',
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'decomposition': ' Ag MoAs2 ',
'id': 'agm2000072575',
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'elements': ['Ag', 'Ag', 'Mo', 'As', 'As'],
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'angles': [90.0, 90.0, 71.3878],
'cartesian': False,
'props': ['', '', '', '', '']}},
{'mat_id': 'agm2000072574',
'prototype_id': 'AB2C2_3291_spg6',
'location': 'runs_3/spg11/As/As2MoAg2/xxx_02a-00_agm2000072574',
'formula': 'Ag2MoAs2',
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'spg': 6,
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'total_mag': -1e-07,
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'dos_ef': 2.378424,
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'decomposition': ' Ag MoAs2 ',
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'elements': ['Ag', 'Ag', 'Mo', 'As', 'As'],
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{'mat_id': 'agm2000074343',
'prototype_id': 'AB2C3_3529_spg25',
'location': 'runs_3/spg11/As/As3MoAg2/xxx_02a-00_agm2000074343',
'formula': 'Ag2MoAs3',
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'decomposition': ' Ag MoAs2 As ',
'id': 'agm2000074343',
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'elements': ['Ag', 'Ag', 'Mo', 'As', 'As', 'As'],
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'angles': [90.0, 90.0, 29.2264],
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'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000074342',
'prototype_id': 'AB2C3_3169_spg38',
'location': 'runs_3/spg11/As/As3MoAg2/xxx_02a-00_agm2000074342',
'formula': 'Ag2MoAs3',
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'spg': 8,
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'total_mag': -6e-07,
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'decomposition': ' Ag MoAs2 As ',
'id': 'agm2000074342',
'atoms': {'lattice_mat': [[5.69257476, -0.49262545, 0.0],
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'elements': ['Ag', 'Ag', 'Mo', 'As', 'As', 'As'],
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'angles': [90.0, 90.0, 73.0661],
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'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000131342',
'prototype_id': 'AB2C6_3507_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/Br/Br6MoAg2/xxx_02a-00_agm2000131342',
'formula': 'Ag2MoBr6',
'elements': ['Ag', 'Mo', 'Br'],
'spg': 162,
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'stress': [[0.5271193, 2e-08, 0.0],
[2e-08, 0.52711934, 0.0],
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'total_mag': 1.9891952,
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'dos_ef': 6.4386600000000005,
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'decomposition': ' MoBr4 AgBr ',
'id': 'agm2000131342',
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'elements': ['Ag', 'Ag', 'Mo', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br'],
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'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000131885',
'prototype_id': 'AB2C6_3507_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/Cl/Cl6MoAg2/xxx_02a-00_agm2000131885',
'formula': 'Ag2MoCl6',
'elements': ['Ag', 'Mo', 'Cl'],
'spg': 162,
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'stress': [[0.48526356, -1e-08, 0.0],
[-1e-08, 0.48526365, 0.0],
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'dos_ef': 6.7049475,
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'e_above_hull': 0.014676146000000001,
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'decomposition': ' MoCl4 AgCl ',
'id': 'agm2000131885',
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'elements': ['Ag', 'Ag', 'Mo', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl'],
'abc': [6.77584, 6.77584, 17.76787],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000132399',
'prototype_id': 'AB2C6_3507_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/F/F6MoAg2/xxx_02a-00_agm2000132399',
'formula': 'Ag2MoF6',
'elements': ['Ag', 'Mo', 'F'],
'spg': 162,
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'stress': [[0.47028613, 4e-08, 0.0],
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'energy_total': -39.85971251,
'total_mag': 1.9999992999999998,
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'dos_ef': 6.068686,
'energy_corrected': -43.390713,
'e_above_hull': 0.10913750500000001,
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'decomposition': ' Ag2MoF6 ',
'id': 'agm2000132399',
'atoms': {'lattice_mat': [[6.27496029, 2e-08, 0.0],
[-3.13747975, 5.4342755, 0.0],
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{'mat_id': 'agm2000133227',
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{'mat_id': 'agm2000111457',
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{'mat_id': 'agm2000099743',
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{'mat_id': 'agm2000111647',
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{'mat_id': 'agm2000059726',
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{'mat_id': 'agm2000111607',
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{'mat_id': 'agm2000006164',
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{'mat_id': 'agm2000026904',
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{'mat_id': 'agm2000099374',
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{'mat_id': 'agm2000031698',
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{'mat_id': 'agm2000034913',
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{'mat_id': 'agm2000006546',
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{'mat_id': 'agm2000003365',
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{'mat_id': 'agm2000006545',
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{'mat_id': 'agm2000045864',
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{'mat_id': 'agm2000045867',
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{'mat_id': 'agm2000045869',
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{'mat_id': 'agm2000045865',
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{'mat_id': 'agm2000045866',
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{'mat_id': 'agm2000079794',
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'decomposition': ' AgO2F AgF ',
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{'mat_id': 'agm2000079803',
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'decomposition': ' Ag(OF)2 AgF2 ',
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{'mat_id': 'agm2000131229',
'prototype_id': 'AB2C6_3507_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/Br/Br6Ag2Os/xxx_02a-00_agm2000131229',
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'decomposition': ' Ag2OsBr6 ',
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{'mat_id': 'agm2000131592',
'prototype_id': 'AB2C6_3507_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/Cl/Cl6Ag2Os/xxx_02a-00_agm2000131592',
'formula': 'Ag2OsCl6',
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{'mat_id': 'agm2000092887',
'prototype_id': 'A2B2C3_1494_spg8',
'location': 'runs_3/spg13/Se/Se3Ag2Pb2/xxx_02a-00_agm2000092887',
'formula': 'Ag2Pb2Se3',
'elements': ['Ag', 'Pb', 'Se'],
'spg': 8,
'nsites': 14,
'stress': [[0.8631618600000001, 0.00744593, 0.006433899999999999],
[0.00744596, 0.9039081999999999, 0.00265976],
[0.006433899999999999, 0.00265977, -0.15985218]],
'energy_total': -49.00862468,
'total_mag': 0.0,
'band_gap_ind': 0.6694,
'band_gap_dir': 0.6694,
'dos_ef': -0.12244239999999999,
'energy_corrected': -49.008625,
'e_above_hull': 0.21813217000000001,
'e_form': -0.13307814,
'e_phase_separation': 0.21813217000000001,
'decomposition': ' Ag2Se PbSe ',
'id': 'agm2000092887',
'atoms': {'lattice_mat': [[21.28720308, 4.99811309, 0.0],
[0.86049919, 4.40779285, 0.0],
[0.0, 0.0, 18.21881031]],
'coords': [[0.71718472, 0.13237879, 0.51398298],
[0.28913217, 0.98860368, 0.55611458],
[0.21718469999999998, 0.63237921, 0.513983],
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[0.41056843, 0.24699000000000002, 0.44792976],
[0.10084301, 0.86501633, 0.40529571000000003],
[0.91056844, 0.74699086, 0.44792983000000003],
[0.64352699, 0.77972981, 0.49881367],
[0.34355902, 0.37972043, 0.58197068],
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'elements': ['Ag',
'Ag',
'Ag',
'Ag',
'Pb',
'Pb',
'Pb',
'Pb',
'Se',
'Se',
'Se',
'Se',
'Se',
'Se'],
'abc': [21.866092, 4.490999, 18.21881],
'angles': [90.0, 90.0, 65.7401],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000136151',
'prototype_id': 'ABC2D6_2107_spg149',
'location': 'runs_ml_1/quaternaries/ABC2D6/Br/Br6Ag2AuPb/xxx_02a-00_agm2000136151',
'formula': 'Ag2PbAuBr6',
'elements': ['Ag', 'Pb', 'Au', 'Br'],
'spg': 149,
'nsites': 10,
'stress': [[0.75343263, -7e-08, 0.0],
[-7e-08, 0.75343287, 0.0],
[0.0, 0.0, -0.10108596]],
'energy_total': -26.41114391,
'total_mag': 0.8862686999999999,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0,
'dos_ef': 8.778088,
'energy_corrected': -26.411144,
'e_above_hull': 0.084819406,
'e_form': -0.36856908,
'e_phase_separation': 0.084819406,
'decomposition': ' AgAuBr4 AgBr PbBr2 AuBr ',
'id': 'agm2000136151',
'atoms': {'lattice_mat': [[7.40486384, 0.0, 0.0],
[-3.70243251, 6.41280115, 0.0],
[0.0, 0.0, 18.36229234]],
'coords': [[0.33333332, 0.66666666, 0.58197204],
[0.33333334000000003, 0.6666666800000001, 0.41802797],
[0.66666667, 0.33333333, 0.50000001],
[1e-08, 1e-08, 0.5],
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[0.30517968, 0.00548854, 0.59155426],
[0.30517967, 0.29969113000000003, 0.40844573],
[0.99451146, 0.69482033, 0.40844573],
[0.70030887, 0.00548854, 0.40844573]],
'elements': ['Ag', 'Ag', 'Pb', 'Au', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br'],
'abc': [7.40486, 7.404863, 18.36229],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000136018',
'prototype_id': 'ABC2D6_2107_spg149',
'location': 'runs_ml_1/quaternaries/ABC2D6/Ag/Ag2I6AuPb/xxx_02a-00_agm2000136018',
'formula': 'Ag2PbAuI6',
'elements': ['Ag', 'Pb', 'Au', 'I'],
'spg': 149,
'nsites': 10,
'stress': [[0.7417400000000001, 6.000000000000001e-08, 0.0],
[6.000000000000001e-08, 0.7417398, 0.0],
[0.0, 0.0, -0.04196448]],
'energy_total': -24.24203026,
'total_mag': 0.0044954999999999995,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0,
'dos_ef': 11.322248,
'energy_corrected': -24.242031,
'e_above_hull': 0.08762897,
'e_form': -0.22530712,
'e_phase_separation': 0.08762897,
'decomposition': ' AuI3 AgI PbI2 AuI ',
'id': 'agm2000136018',
'atoms': {'lattice_mat': [[7.79196283, -1e-08, 0.0],
[-3.89598087, 6.74803708, 0.0],
[0.0, 0.0, 18.64853712]],
'coords': [[0.33333333, 0.66666666, 0.58232708],
[0.33333334000000003, 0.66666667, 0.41767292],
[0.66666666, 0.33333333, 0.50000001],
[1e-08, 1e-08, 0.49999999],
[0.6997627, 0.69497575, 0.59782368],
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[0.30502425, 0.00478696, 0.59782368],
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[0.99521306, 0.69497578, 0.40217632000000003],
[0.6997627200000001, 0.00478694, 0.40217632000000003]],
'elements': ['Ag', 'Ag', 'Pb', 'Au', 'I', 'I', 'I', 'I', 'I', 'I'],
'abc': [7.79196, 7.791964, 18.64854],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000131231',
'prototype_id': 'AB2C6_3507_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/Br/Br6Ag2Pb/xxx_02a-00_agm2000131231',
'formula': 'Ag2PbBr6',
'elements': ['Ag', 'Pb', 'Br'],
'spg': 162,
'nsites': 9,
'stress': [[0.6044594999999999, 5e-08, 0.0],
[5e-08, 0.6044594, 0.0],
[0.0, 0.0, -0.15507226]],
'energy_total': -22.87125343,
'total_mag': -5.5e-06,
'band_gap_ind': 0.308,
'band_gap_dir': 0.3148,
'dos_ef': 5.4015822,
'energy_corrected': -22.871254,
'e_above_hull': 0.07569706400000001,
'e_form': -0.38035148,
'e_phase_separation': 0.07569706400000001,
'decomposition': ' AgBr Br PbBr2 ',
'id': 'agm2000131231',
'atoms': {'lattice_mat': [[7.12506397, -0.0, 0.0],
[-3.5625315, 6.17048595, 0.0],
[0.0, 0.0, 18.18360014]],
'coords': [[0.33333333, 0.66666667, 0.5],
[0.66666667, 0.33333334000000003, 0.5],
[0.0, 0.0, 0.49999999],
[0.68235687, 0.0, 0.58754043],
[0.31764313, 0.31764313, 0.5875404200000001],
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[0.31764313, 1.0, 0.41245958],
[0.68235687, 0.68235687, 0.41245958],
[0.0, 0.31764313, 0.41245958]],
'elements': ['Ag', 'Ag', 'Pb', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br'],
'abc': [7.12506, 7.125066, 18.1836],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000131594',
'prototype_id': 'AB2C6_3507_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/Cl/Cl6Ag2Pb/xxx_02a-00_agm2000131594',
'formula': 'Ag2PbCl6',
'elements': ['Ag', 'Pb', 'Cl'],
'spg': 162,
'nsites': 9,
'stress': [[0.64688194, -2e-08, 0.0],
[-2e-08, 0.646882, 0.0],
[0.0, 0.0, -0.35000405]],
'energy_total': -25.53609701,
'total_mag': 1e-07,
'band_gap_ind': 0.6631,
'band_gap_dir': 0.6938000000000001,
'dos_ef': -0.9584237999999999,
'energy_corrected': -25.536097,
'e_above_hull': 0.042576525000000004,
'e_form': -0.95579517,
'e_phase_separation': 0.042576525000000004,
'decomposition': ' AgCl2 PbCl2 ',
'id': 'agm2000131594',
'atoms': {'lattice_mat': [[6.87085015, -0.0, 0.0],
[-3.43542529, 5.95033108, 0.0],
[0.0, 0.0, 17.93852955]],
'coords': [[0.33333333, 0.66666667, 0.49999999],
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[0.0, 0.31103726, 0.41809447]],
'elements': ['Ag', 'Ag', 'Pb', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl'],
'abc': [6.87085, 6.870852, 17.93853],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000069127',
'prototype_id': 'AB2C4_2154_spg25',
'location': 'runs_3/spg11/Ag/Ag2I4Pb/xxx_02a-00_agm2000069127',
'formula': 'Ag2PbI4',
'elements': ['Ag', 'Pb', 'I'],
'spg': 25,
'nsites': 7,
'stress': [[0.6695067, -1e-08, 0.0],
[-1e-08, 0.648233, 0.01604488],
[0.0, 0.01604489, -0.14409599]],
'energy_total': -18.20527492,
'total_mag': 0.0,
'band_gap_ind': 2.2324,
'band_gap_dir': 2.2324,
'dos_ef': 0.0,
'energy_corrected': -18.205275,
'e_above_hull': 0.055425074000000005,
'e_form': -0.3705618,
'e_phase_separation': 0.055425074000000005,
'decomposition': ' AgI PbI2 ',
'id': 'agm2000069127',
'atoms': {'lattice_mat': [[8.43810091, 7e-08, 0.0],
[-7e-08, 4.34612196, 0.0],
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'coords': [[0.6773788, 0.67630709, 0.46491506],
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'elements': ['Ag', 'Ag', 'Pb', 'I', 'I', 'I', 'I'],
'abc': [8.4381, 4.34612, 19.00677],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '']}},
{'mat_id': 'agm2000069126',
'prototype_id': 'AB2C4_2160_spg6',
'location': 'runs_3/spg11/Ag/Ag2I4Pb/xxx_02a-00_agm2000069126',
'formula': 'Ag2PbI4',
'elements': ['Ag', 'Pb', 'I'],
'spg': 6,
'nsites': 7,
'stress': [[0.43324852, 0.0, 0.0],
[0.0, 0.43112287, -0.00619662],
[0.0, -0.00619665, -0.04853612]],
'energy_total': -17.25183932,
'total_mag': 0.0,
'band_gap_ind': 2.1957,
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'dos_ef': 0.0,
'energy_corrected': -17.251839,
'e_above_hull': 0.19163015,
'e_form': -0.23435673,
'e_phase_separation': 0.19163015,
'decomposition': ' AgI PbI2 ',
'id': 'agm2000069126',
'atoms': {'lattice_mat': [[8.23171855, -3.0000000000000004e-08, 0.0],
[1.1e-07, 7.63632672, 0.0],
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'coords': [[0.49999997, 0.58953884, 0.54772716],
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'elements': ['Ag', 'Ag', 'Pb', 'I', 'I', 'I', 'I'],
'abc': [8.23172, 7.63633, 18.29139],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '']}},
{'mat_id': 'agm2000069125',
'prototype_id': 'AB2C4_2159_spg6',
'location': 'runs_3/spg11/Ag/Ag2I4Pb/xxx_02a-00_agm2000069125',
'formula': 'Ag2PbI4',
'elements': ['Ag', 'Pb', 'I'],
'spg': 6,
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'stress': [[0.4466247, -2e-08, 0.0],
[-2e-08, 0.43253157000000003, 0.01354349],
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'energy_total': -16.73412521,
'total_mag': -4.2e-06,
'band_gap_ind': 1.3696000000000002,
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'dos_ef': -0.000527,
'energy_corrected': -16.734125,
'e_above_hull': 0.26558933,
'e_form': -0.16039756,
'e_phase_separation': 0.26558933,
'decomposition': ' AgI PbI2 ',
'id': 'agm2000069125',
'atoms': {'lattice_mat': [[8.16978905, -4e-08, 0.0],
[-2.4e-07, 7.47801075, 0.0],
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'coords': [[0.5, 0.03180942, 0.44768169],
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'elements': ['Ag', 'Ag', 'Pb', 'I', 'I', 'I', 'I'],
'abc': [8.16979, 7.47801, 18.81742],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '']}},
{'mat_id': 'agm2000131040',
'prototype_id': 'AB2C6_3507_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/Ag/Ag2I6Pb/xxx_02a-00_agm2000131040',
'formula': 'Ag2PbI6',
'elements': ['Ag', 'Pb', 'I'],
'spg': 162,
'nsites': 9,
'stress': [[0.54138887, 1e-08, 0.0],
[1e-08, 0.54138875, 0.0],
[0.0, 0.0, -0.06984739]],
'energy_total': -20.57726107,
'total_mag': 0.0134156,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0016,
'dos_ef': 20.597818,
'energy_corrected': -20.577261,
'e_above_hull': 0.12402703600000001,
'e_form': -0.20729609999999998,
'e_phase_separation': 0.12402703600000001,
'decomposition': ' AgI I PbI2 ',
'id': 'agm2000131040',
'atoms': {'lattice_mat': [[7.43083363, -0.0, 0.0],
[-3.7154167300000003, 6.4352902499999995, 0.0],
[0.0, 0.0, 18.60311519]],
'coords': [[0.33333333, 0.66666666, 0.5],
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[1.0, 0.35905206, 0.40315829000000003]],
'elements': ['Ag', 'Ag', 'Pb', 'I', 'I', 'I', 'I', 'I', 'I'],
'abc': [7.43083, 7.430835, 18.60312],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000092257',
'prototype_id': 'AB2C3_3333_spg8',
'location': 'runs_3/spg13/P/PBr3Ag2/xxx_02a-00_agm2000092257',
'formula': 'Ag2PBr3',
'elements': ['Ag', 'P', 'Br'],
'spg': 8,
'nsites': 12,
'stress': [[0.6263464, 0.00081929, -0.0014002700000000001],
[0.0008192999999999999, 0.5682813999999999, -0.00685649],
[-0.00140028, -0.00685647, -0.07802995]],
'energy_total': -32.53638699,
'total_mag': -1e-07,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0085,
'dos_ef': 3.8306875,
'energy_corrected': -32.53639,
'e_above_hull': 0.28346714,
'e_form': -0.022865994,
'e_phase_separation': 0.28346714,
'decomposition': ' PBr3 P AgBr ',
'id': 'agm2000092257',
'atoms': {'lattice_mat': [[13.3140272, 0.0037532, 0.0],
[-0.00147424, 5.37829936, 0.0],
[0.0, 0.0, 18.19329085]],
'coords': [[0.15338627, 0.73662365, 0.47344988],
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[0.65362805, 0.23730686, 0.47313319000000004],
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[0.0001549, 0.01696416, 0.62016861],
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'elements': ['Ag',
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'P',
'Br',
'Br',
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'Br',
'Br',
'Br'],
'abc': [13.314031, 5.3783, 18.19329],
'angles': [90.0, 90.0, 89.9995],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000067730',
'prototype_id': 'AB2C3_3428_spg5',
'location': 'runs_3/spg10/P/PBr3Ag2/xxx_02a-00_agm2000067730',
'formula': 'Ag2PBr3',
'elements': ['Ag', 'P', 'Br'],
'spg': 5,
'nsites': 12,
'stress': [[0.89043987, -1.58e-06, -2e-08],
[-1.58e-06, 0.9534739, 0.01068811],
[-2e-08, 0.01069149, -0.11433238]],
'energy_total': -31.93192439,
'total_mag': 1.7400000000000003e-05,
'band_gap_ind': 0.0,
'band_gap_dir': 0.1621,
'dos_ef': 5.517108,
'energy_corrected': -31.931925,
'e_above_hull': 0.33383903,
'e_form': 0.02750589,
'e_phase_separation': 0.33383903,
'decomposition': ' PBr3 P AgBr ',
'id': 'agm2000067730',
'atoms': {'lattice_mat': [[5.74143883, 1.68e-06, 0.0],
[-1.2460000000000001e-05, 6.44744163, 0.0],
[0.0, 0.0, 22.275710750000002]],
'coords': [[0.04772908, 0.38176192000000003, 0.6019854],
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'elements': ['Ag',
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'Br',
'Br',
'Br',
'Br'],
'abc': [5.74144, 6.44744, 22.27571],
'angles': [90.0, 90.0, 90.0001],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000133513',
'prototype_id': 'AB2C6_3507_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/P/PBr6Ag2/xxx_02a-00_agm2000133513',
'formula': 'Ag2PBr6',
'elements': ['Ag', 'P', 'Br'],
'spg': 162,
'nsites': 9,
'stress': [[0.60415787, -4e-08, 0.0],
[-4e-08, 0.6041578, 0.0],
[0.0, 0.0, -0.09031437]],
'energy_total': -23.05546551,
'total_mag': 0.00031549999999999997,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0,
'dos_ef': 15.913109,
'energy_corrected': -23.055466,
'e_above_hull': 0.12135113,
'e_form': -0.21176001,
'e_phase_separation': 0.12135113,
'decomposition': ' PBr5 PBr3 AgBr ',
'id': 'agm2000133513',
'atoms': {'lattice_mat': [[6.8277608999999995, 2e-08, 0.0],
[-3.41388089, 5.91301388, 0.0],
[0.0, 0.0, 18.09436011]],
'coords': [[0.33333333, 0.66666667, 0.49999999],
[0.6666666800000001, 0.33333335000000003, 0.49999999],
[0.0, 0.9999999900000001, 0.49999999],
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[0.30367817, 0.30367816000000003, 0.58550621],
[1.0, 0.69632183, 0.58550621],
[0.30367818, 0.0, 0.41449379999999997],
[0.69632182, 0.69632182, 0.41449379999999997],
[0.0, 0.30367819, 0.41449379999999997]],
'elements': ['Ag', 'Ag', 'P', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br'],
'abc': [6.82776, 6.827757, 18.09436],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000068450',
'prototype_id': 'AB2C2_3153_spg187',
'location': 'runs_3/spg10/S/S2Ag2Pb/xxx_02a-00_agm2000068450',
'formula': 'Ag2PbS2',
'elements': ['Ag', 'Pb', 'S'],
'spg': 5,
'nsites': 10,
'stress': [[1.033932, 7.1e-07, -3.0000000000000004e-08],
[7.1e-07, 1.2862328, -0.059852630000000004],
[-3.0000000000000004e-08, -0.05985289, -0.16730116]],
'energy_total': -34.70889632,
'total_mag': 0.0,
'band_gap_ind': 0.916,
'band_gap_dir': 1.1571,
'dos_ef': -0.126878,
'energy_corrected': -37.362736,
'e_above_hull': 0.30528942000000003,
'e_form': -0.20312728,
'e_phase_separation': 0.30528942000000003,
'decomposition': ' Ag2S PbS ',
'id': 'agm2000068450',
'atoms': {'lattice_mat': [[9.61218502, 3.5e-07, 0.0],
[2.37e-06, 4.55854908, 0.0],
[0.0, 0.0, 19.15094836]],
'coords': [[0.14823837, 0.18352046, 0.58537759],
[0.14823827, 0.14467106, 0.41462199],
[0.64823839, 0.68352113, 0.58537782],
[0.6482382600000001, 0.64467176, 0.41462224000000003],
[0.37338075, 0.66409836, 0.50000028],
[0.87338076, 0.16409587, 0.49999993000000004],
[0.20662502, 0.68361755, 0.60837451],
[0.20662556, 0.64457366, 0.39162562],
[0.70662532, 0.18361816, 0.60837447],
[0.70662523, 0.14457416, 0.39162554]],
'elements': ['Ag', 'Ag', 'Ag', 'Ag', 'Pb', 'Pb', 'S', 'S', 'S', 'S'],
'abc': [9.61219, 4.55855, 19.15095],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000067938',
'prototype_id': 'AB2C2_3146_spg5',
'location': 'runs_3/spg10/Se/Se2Ag2Pb/xxx_02a-00_agm2000067938',
'formula': 'Ag2PbSe2',
'elements': ['Ag', 'Pb', 'Se'],
'spg': 164,
'nsites': 10,
'stress': [[1.3151513, -2e-08, 0.0],
[-2e-08, 1.3431772, -0.15038581],
[0.0, -0.15038586, -0.23128816]],
'energy_total': -34.3250698,
'total_mag': 0.0,
'band_gap_ind': 0.0082,
'band_gap_dir': 0.0082,
'dos_ef': 1.4121287,
'energy_corrected': -34.32507,
'e_above_hull': 0.10825639999999999,
'e_form': -0.15652744,
'e_phase_separation': 0.10825639999999999,
'decomposition': ' Ag2Se PbSe ',
'id': 'agm2000067938',
'atoms': {'lattice_mat': [[4.50505873, -1e-08, 0.0],
[-1.2e-07, 7.79186749, 0.0],
[0.0, 0.0, 19.38330996]],
'coords': [[0.90992055, 0.73092871, 0.61306918],
[0.90992046, 0.39610214, 0.38693083],
[0.40992054, 0.23092871, 0.61306917],
[0.40992047, 0.89610214, 0.38693082],
[0.91227512, 0.0635154, 0.50000002],
[0.41227512, 0.56351543, 0.5],
[0.40996702, 0.89722402, 0.6000947],
[0.40996687, 0.22980684, 0.39990531],
[0.90996701, 0.39722402, 0.60009467],
[0.90996686, 0.72980683, 0.39990531]],
'elements': ['Ag', 'Ag', 'Ag', 'Ag', 'Pb', 'Pb', 'Se', 'Se', 'Se', 'Se'],
'abc': [4.50506, 7.79187, 19.38331],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000059373',
'prototype_id': 'AB2C2_3092_spg38',
'location': 'runs_3/spg04/Se/Se2Ag2Pb/xxx_02a-00_agm2000059373',
'formula': 'Ag2PbSe2',
'elements': ['Ag', 'Pb', 'Se'],
'spg': 38,
'nsites': 5,
'stress': [[1.2447987, -0.04851676, 0.0],
[-0.04851688, 1.3699614, 0.0],
[0.0, 0.0, -0.14270736]],
'energy_total': -17.02994868,
'total_mag': 0.0,
'band_gap_ind': 0.28240000000000004,
'band_gap_dir': 0.28240000000000004,
'dos_ef': 0.0764748,
'energy_corrected': -17.02995,
'e_above_hull': 0.13477364,
'e_form': -0.1300102,
'e_phase_separation': 0.13477364,
'decomposition': ' Ag2Se PbSe ',
'id': 'agm2000059373',
'atoms': {'lattice_mat': [[4.4268222999999995, 0.5194152200000001, 0.0],
[1.5732175499999999, 4.14079613, 0.0],
[0.0, 0.0, 19.21970981]],
'coords': [[0.8574933100000001, 0.79980029, 0.60588001],
[0.85749329, 0.79980027, 0.39411998],
[0.49548626, 0.44337082, 0.50000001],
[0.20399859, 0.14159931, 0.60977558],
[0.20399855, 0.14159929999999998, 0.39022441]],
'elements': ['Ag', 'Ag', 'Pb', 'Se', 'Se'],
'abc': [4.457189, 4.429588, 19.21971],
'angles': [90.0, 90.0, 62.5045],
'cartesian': False,
'props': ['', '', '', '', '']}},
{'mat_id': 'agm2000080431',
'prototype_id': 'AB2C2_3238_spg25',
'location': 'runs_3/spg11/Se/Se2Ag2Pb/xxx_02a-00_agm2000080431',
'formula': 'Ag2PbSe2',
'elements': ['Ag', 'Pb', 'Se'],
'spg': 6,
'nsites': 5,
'stress': [[0.6351093999999999, -1.6e-07, 0.0],
[-1.6e-07, 0.7636718, -0.00405229],
[0.0, -0.0040523, -0.059771450000000004]],
'energy_total': -15.8988865,
'total_mag': 0.0,
'band_gap_ind': 0.9595,
'band_gap_dir': 1.1768,
'dos_ef': -0.014606099999999999,
'energy_corrected': -15.898887,
'e_above_hull': 0.36098608,
'e_form': 0.09620223,
'e_phase_separation': 0.36098608,
'decomposition': ' Ag2Se PbSe ',
'id': 'agm2000080431',
'atoms': {'lattice_mat': [[8.30426104, -3.2999999999999996e-07, 0.0],
[-8.1e-07, 4.68450453, 0.0],
[0.0, 0.0, 17.20345656]],
'coords': [[0.81242582, 0.87892022, 0.45800801],
[0.18757436, 0.8789201999999999, 0.45800801],
[1.2e-07, 0.54568997, 0.5860902100000001],
[0.74058802, 0.37483775, 0.49894689000000003],
[0.25941223, 0.37483776, 0.49894689000000003]],
'elements': ['Ag', 'Ag', 'Pb', 'Se', 'Se'],
'abc': [8.30426, 4.6845, 17.20346],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '']}},
{'mat_id': 'agm2000092681',
'prototype_id': 'AB2C2_3542_spg35',
'location': 'runs_3/spg13/Se/Se2Ag2Pb/xxx_02a-00_agm2000092681',
'formula': 'Ag2PbSe2',
'elements': ['Ag', 'Pb', 'Se'],
'spg': 99,
'nsites': 10,
'stress': [[1.2994175000000001, 6e-07, 4e-08],
[6e-07, 1.4081601, 0.10287616000000001],
[4e-08, 0.10287618, -0.17833252]],
'energy_total': -30.27922166,
'total_mag': 0.0,
'band_gap_ind': 0.0,
'band_gap_dir': 0.019,
'dos_ef': 4.084529,
'energy_corrected': -30.279222,
'e_above_hull': 0.5128412,
'e_form': 0.24805737,
'e_phase_separation': 0.5128412,
'decomposition': ' Ag2Se PbSe ',
'id': 'agm2000092681',
'atoms': {'lattice_mat': [[5.6658598399999995, 1.5e-07, 0.0],
[2.24e-06, 5.53664338, 0.0],
[0.0, 0.0, 19.90965488]],
'coords': [[0.74988826, 0.17862626, 0.3760887],
[0.25011166, 0.17862622, 0.37608868],
[0.24988827, 0.67862629, 0.37608869],
[0.7501116600000001, 0.67862627, 0.37608867],
[0.99999995, 0.4256968, 0.50245195],
[0.49999997, 0.92569679, 0.50245195],
[0.74998747, 0.67437278, 0.62268536],
[0.25001249000000003, 0.67437273, 0.62268533],
[0.24998748, 0.17437282, 0.62268535],
[0.75001246, 0.17437276000000002, 0.62268532]],
'elements': ['Ag', 'Ag', 'Ag', 'Ag', 'Pb', 'Pb', 'Se', 'Se', 'Se', 'Se'],
'abc': [5.66586, 5.53664, 19.90965],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000080709',
'prototype_id': 'AB2C4_2239_spg6',
'location': 'runs_3/spg11/Se/Se4Ag2Pb/xxx_02a-00_agm2000080709',
'formula': 'Ag2PbSe4',
'elements': ['Ag', 'Pb', 'Se'],
'spg': 25,
'nsites': 7,
'stress': [[0.57414764, 6.2e-07, 1e-08],
[6.2e-07, 0.5772394, 0.00547184],
[1e-08, 0.00547174, -0.09786721]],
'energy_total': -23.36698956,
'total_mag': -2e-07,
'band_gap_ind': 0.45170000000000005,
'band_gap_dir': 0.45170000000000005,
'dos_ef': 0.3329257,
'energy_corrected': -23.36699,
'e_above_hull': 0.19377008,
'e_form': -0.0025755220000000002,
'e_phase_separation': 0.19377008,
'decomposition': ' AgSe2 Ag2Se PbSe ',
'id': 'agm2000080709',
'atoms': {'lattice_mat': [[10.80890597, 1.1e-07, 0.0],
[4.26e-06, 3.9994015, 0.0],
[0.0, 0.0, 17.85670356]],
'coords': [[0.8643534900000001, 0.26976394, 0.48389717],
[0.13564699, 0.2697624, 0.48389727],
[0.5000002, 0.27113342, 0.47433527000000003],
[0.71731148, 0.76985492, 0.5179508700000001],
[0.28268909000000003, 0.76985209, 0.5179509800000001],
[0.50000033, 0.7707299200000001, 0.59097389],
[3e-07, 0.76962452, 0.43099455000000003]],
'elements': ['Ag', 'Ag', 'Pb', 'Se', 'Se', 'Se', 'Se'],
'abc': [10.80891, 3.9994, 17.8567],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '']}},
{'mat_id': 'agm2000080708',
'prototype_id': 'AB2C4_2393_spg1',
'location': 'runs_3/spg11/Se/Se4Ag2Pb/xxx_02a-00_agm2000080708',
'formula': 'Ag2PbSe4',
'elements': ['Ag', 'Pb', 'Se'],
'spg': 1,
'nsites': 7,
'stress': [[0.7748155600000001, -0.00542595, 0.00489932],
[-0.00542586, 0.7959955999999999, -0.05156351],
[0.00489934, -0.05156376, -0.07610479]],
'energy_total': -23.27464667,
'total_mag': 0.0,
'band_gap_ind': 0.6879000000000001,
'band_gap_dir': 1.0225,
'dos_ef': -0.115918,
'energy_corrected': -23.274647,
'e_above_hull': 0.20696193000000002,
'e_form': 0.010616319,
'e_phase_separation': 0.20696193000000002,
'decomposition': ' AgSe2 Ag2Se PbSe ',
'id': 'agm2000080708',
'atoms': {'lattice_mat': [[4.71475695, 0.72079499, 0.0],
[0.9633352900000001, 6.04034318, 0.0],
[0.0, 0.0, 20.55753629]],
'coords': [[0.58896503, 0.03059602, 0.46697125],
[0.1175721, 0.21233432, 0.36841957000000003],
[0.8663541100000001, 0.45816422, 0.51117731],
[0.60712828, 0.47344911, 0.63876015],
[0.12599287, 0.70059251, 0.61686639],
[0.56452864, 0.35080798, 0.38174318],
[0.12879962, 0.94397591, 0.51606215]],
'elements': ['Ag', 'Ag', 'Pb', 'Se', 'Se', 'Se', 'Se'],
'abc': [4.769539, 6.116676, 20.55754],
'angles': [90.0, 90.0, 72.2465],
'cartesian': False,
'props': ['', '', '', '', '', '', '']}},
{'mat_id': 'agm2000092296',
'prototype_id': 'AB2C3_4134_spg8',
'location': 'runs_3/spg13/P/PCl3Ag2/xxx_02a-00_agm2000092296',
'formula': 'Ag2PCl3',
'elements': ['Ag', 'P', 'Cl'],
'spg': 8,
'nsites': 12,
'stress': [[0.68293905, -0.08290739, -0.00768309],
[-0.08290739999999999, 0.66608775, -0.02792199],
[-0.00768314, -0.02792199, -0.17454937]],
'energy_total': -37.741005,
'total_mag': 0.0,
'band_gap_ind': 1.8615,
'band_gap_dir': 1.8615,
'dos_ef': 0.0,
'energy_corrected': -37.741005,
'e_above_hull': 0.09603036,
'e_form': -0.6660965999999999,
'e_phase_separation': 0.09603036,
'decomposition': ' PCl3 Ag ',
'id': 'agm2000092296',
'atoms': {'lattice_mat': [[11.96993274, -3.28566575, 0.0],
[-1.76222586, 4.82072716, 0.0],
[0.0, 0.0, 19.02364677]],
'coords': [[0.40969847, 0.6525485999999999, 0.45882178],
[0.66845226, 0.39151953, 0.4587518],
[0.90969849, 0.15254861, 0.45882178],
[0.16845227000000002, 0.8915195300000001, 0.4587518],
[0.041354260000000004, 0.028825, 0.51991064],
[0.54135429, 0.528825, 0.51991064],
[0.16691466, 0.40612487, 0.58689344],
[0.78895266, 0.27148123, 0.38205734],
[0.66691462, 0.9061248900000001, 0.58689344],
[0.28895263, 0.77148127, 0.38205734],
[0.92470113, 0.67781743, 0.59356498],
[0.42470111, 0.17781741, 0.59356499]],
'elements': ['Ag',
'Ag',
'Ag',
'Ag',
'P',
'P',
'Cl',
'Cl',
'Cl',
'Cl',
'Cl',
'Cl'],
'abc': [12.412689, 5.132728, 19.02365],
'angles': [90.0, 90.0, 125.4293],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000100080',
'prototype_id': 'AB2C3_4005_spg6',
'location': 'runs_3/spg29/P/PCl3Ag2/xxx_02a-00_agm2000100080',
'formula': 'Ag2PCl3',
'elements': ['Ag', 'P', 'Cl'],
'spg': 6,
'nsites': 12,
'stress': [[0.6473962, -0.042824970000000004, 0.0],
[-0.042824970000000004, 0.7130713, 0.0],
[0.0, 0.0, -0.24043801]],
'energy_total': -35.73484975,
'total_mag': 1e-07,
'band_gap_ind': 0.0,
'band_gap_dir': 0.11380000000000001,
'dos_ef': 6.0132594,
'energy_corrected': -35.734848,
'e_above_hull': 0.26320997,
'e_form': -0.49891704000000003,
'e_phase_separation': 0.26320997,
'decomposition': ' PCl3 Ag ',
'id': 'agm2000100080',
'atoms': {'lattice_mat': [[9.84328769, -0.32438451, 0.0],
[-0.78488697, 4.59474313, 0.0],
[0.0, 0.0, 21.77888959]],
'coords': [[0.03751651, 0.21117677, 0.56349428],
[0.18248405, 0.76529557, 0.40130094],
[0.18248406, 0.76529546, 0.5986990600000001],
[0.03751655, 0.21117689, 0.43650572],
[0.0244972, 0.6774828900000001, 0.5],
[0.79593304, 0.57457718, 0.49999999],
[0.20460512, 0.26016797, 0.65562982],
[0.75909701, 0.83678979, 0.42498937000000003],
[0.7590969999999999, 0.8367895999999999, 0.57501063],
[0.20460515, 0.26016811, 0.34437017000000003],
[0.422879, 0.36039109, 0.50000001],
[0.38928531, 0.84586868, 0.50000001]],
'elements': ['Ag',
'Ag',
'Ag',
'Ag',
'P',
'P',
'Cl',
'Cl',
'Cl',
'Cl',
'Cl',
'Cl'],
'abc': [9.848633, 4.661297, 21.77889],
'angles': [90.0, 90.0, 101.5814],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000059043',
'prototype_id': 'AB2C3_3124_spg38',
'location': 'runs_3/spg04/P/PCl3Ag2/xxx_02a-00_agm2000059043',
'formula': 'Ag2PCl3',
'elements': ['Ag', 'P', 'Cl'],
'spg': 6,
'nsites': 6,
'stress': [[0.6346476999999999, 0.01071105, 0.0],
[0.01071104, 0.6572549, 0.0],
[0.0, 0.0, -0.19271721]],
'energy_total': -17.70306595,
'total_mag': 0.0,
'band_gap_ind': 0.7159,
'band_gap_dir': 0.8195,
'dos_ef': -0.0642862,
'energy_corrected': -17.703066,
'e_above_hull': 0.29060313,
'e_form': -0.47152388,
'e_phase_separation': 0.29060313,
'decomposition': ' PCl3 Ag ',
'id': 'agm2000059043',
'atoms': {'lattice_mat': [[4.6890601400000005, 0.12547491, 0.0],
[2.02615669, 5.45871146, 0.0],
[0.0, 0.0, 20.18935782]],
'coords': [[0.48282853000000003, 0.15988976, 0.56814826],
[0.48282856, 0.1598898, 0.43185174],
[0.90499818, 0.20494096, 0.5],
[0.00828053, 0.16530706, 0.62851716],
[0.00828054, 0.16530709999999998, 0.37148284],
[0.74656367, 0.59336532, 0.49999999]],
'elements': ['Ag', 'Ag', 'P', 'Cl', 'Cl', 'Cl'],
'abc': [4.690738, 5.822614, 20.18936],
'angles': [90.0, 90.0, 68.1034],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000133516',
'prototype_id': 'AB2C6_3507_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/P/PCl6Ag2/xxx_02a-00_agm2000133516',
'formula': 'Ag2PCl6',
'elements': ['Ag', 'P', 'Cl'],
'spg': 162,
'nsites': 9,
'stress': [[0.48398384, 3.0000000000000004e-08, 0.0],
[3.0000000000000004e-08, 0.48398378000000003, 0.0],
[0.0, 0.0, -0.28570747]],
'energy_total': -25.86046118,
'total_mag': 0.9183144999999999,
'band_gap_ind': 0.24680000000000002,
'band_gap_dir': 0.2721,
'dos_ef': 3.639728,
'energy_corrected': -25.86046,
'e_above_hull': 0.13763341,
'e_form': -0.8027761600000001,
'e_phase_separation': 0.13763341,
'decomposition': ' PCl5 PCl3 AgCl ',
'id': 'agm2000133516',
'atoms': {'lattice_mat': [[6.67980508, 0.0, 0.0],
[-3.3399022, 5.78488059, 0.0],
[0.0, 0.0, 17.72729908]],
'coords': [[0.33333333, 0.66666667, 0.49999999],
[0.66666667, 0.33333333, 0.49999999],
[0.0, 0.9999999900000001, 0.49999999],
[0.71936608, 1.0, 0.57692371],
[0.28063393000000003, 0.28063393000000003, 0.57692371],
[0.0, 0.71936607, 0.57692371],
[0.28063393000000003, 0.0, 0.42307629999999996],
[0.71936607, 0.71936607, 0.42307629999999996],
[1.0, 0.28063393000000003, 0.42307629999999996]],
'elements': ['Ag', 'Ag', 'P', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl'],
'abc': [6.67981, 6.679803, 17.7273],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000125084',
'prototype_id': 'AB2_3716_spg191',
'location': 'runs_ml_1/binaries/AB2/Pd/PdAg2/xxx_02a-00_agm2000125084',
'formula': 'Ag2Pd',
'elements': ['Pd', 'Ag'],
'spg': 191,
'nsites': 3,
'stress': [[1.0568267, 0.0, 0.0],
[0.0, 1.0568267, 0.0],
[0.0, 0.0, -0.12701169]],
'energy_total': -8.85362583,
'total_mag': 0.0568836,
'band_gap_ind': 0.0058000000000000005,
'band_gap_dir': 0.0058000000000000005,
'dos_ef': 3.842542,
'energy_corrected': -8.853626,
'e_above_hull': 0.72060245,
'e_form': 0.68056846,
'e_phase_separation': 0.72060245,
'decomposition': ' Ag3Pd Ag5Pd4 ',
'id': 'agm2000125084',
'atoms': {'lattice_mat': [[4.75294071, 0.0, 0.0],
[-2.37647035, 4.11616739, 0.0],
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'coords': [[0.0, 0.0, 0.5],
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'elements': ['Pd', 'Ag', 'Ag'],
'abc': [4.75294, 4.752943, 15.0],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '']}},
{'mat_id': 'agm2000093108',
'prototype_id': 'A2B2C3_1432_spg8',
'location': 'runs_3/spg13/Se/Se3Pd2Ag2/xxx_02a-00_agm2000093108',
'formula': 'Ag2Pd2Se3',
'elements': ['Ag', 'Pd', 'Se'],
'spg': 8,
'nsites': 14,
'stress': [[1.0781963, 3.02e-06, 2.5e-07],
[3.02e-06, 1.0642266, 0.07207356],
[2.5e-07, 0.0720736, -0.1081496]],
'energy_total': -53.15507452,
'total_mag': 0.0,
'band_gap_ind': 0.0922,
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'dos_ef': 2.411631,
'energy_corrected': -53.155075,
'e_above_hull': 0.21370107,
'e_form': -0.005111207,
'e_phase_separation': 0.21370107,
'decomposition': ' AgPd2Se3 Ag ',
'id': 'agm2000093108',
'atoms': {'lattice_mat': [[10.25950463, -6.9499999999999995e-06, 0.0],
[1.6590000000000002e-05, 4.70331181, 0.0],
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'coords': [[0.6396284999999999, 0.93205094, 0.42896663],
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'elements': ['Ag',
'Ag',
'Ag',
'Ag',
'Pd',
'Pd',
'Pd',
'Pd',
'Se',
'Se',
'Se',
'Se',
'Se',
'Se'],
'abc': [10.2595, 4.70331, 18.81364],
'angles': [90.0, 90.0, 89.9998],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000080643',
'prototype_id': 'A2B2C3_1208_spg6',
'location': 'runs_3/spg11/Se/Se3Pd2Ag2/xxx_02a-00_agm2000080643',
'formula': 'Ag2Pd2Se3',
'elements': ['Ag', 'Pd', 'Se'],
'spg': 25,
'nsites': 7,
'stress': [[0.6023590999999999, 1.8999999999999998e-07, 0.0],
[1.8999999999999998e-07, 1.1756998, 0.0],
[0.0, 0.0, -0.22566494]],
'energy_total': -25.48922988,
'total_mag': 1e-07,
'band_gap_ind': 0.0,
'band_gap_dir': 0.006900000000000001,
'dos_ef': 6.584877,
'energy_corrected': -25.48923,
'e_above_hull': 0.36917356,
'e_form': 0.15036127,
'e_phase_separation': 0.36917356,
'decomposition': ' AgPd2Se3 Ag ',
'id': 'agm2000080643',
'atoms': {'lattice_mat': [[12.25170203, 9e-08, 0.0],
[5e-07, 3.20703152, 0.0],
[0.0, 0.0, 16.79760009]],
'coords': [[0.80478076, 0.00174734, 0.47414995],
[0.19521937, 0.00174751, 0.47414998],
[0.50000007, 0.00173864, 0.49655874],
[3.0000000000000004e-08, 0.50174496, 0.44229084],
[0.3528732, 0.50170932, 0.53177218],
[0.64712696, 0.50170929, 0.53177216],
[7e-08, 0.00176513, 0.54930614]],
'elements': ['Ag', 'Ag', 'Pd', 'Pd', 'Se', 'Se', 'Se'],
'abc': [12.2517, 3.20703, 16.7976],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '']}},
{'mat_id': 'agm2000113199',
'prototype_id': 'A2B3_2981_spg59',
'location': 'runs_ml_1/binaries/A2B3/Pd/Pd3Ag2/xxx_02a-00_agm2000113199',
'formula': 'Ag2Pd3',
'elements': ['Pd', 'Ag'],
'spg': 59,
'nsites': 10,
'stress': [[2.0048397, 0.0, 0.0],
[0.0, 2.084977, 0.0],
[0.0, 0.0, -0.8242457999999999]],
'energy_total': -39.24141576,
'total_mag': 0.0,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0149,
'dos_ef': 13.813467,
'energy_corrected': -39.241417,
'e_above_hull': 0.36181885,
'e_form': 0.33205777000000003,
'e_phase_separation': 0.36181885,
'decomposition': ' Ag5Pd4 Pd ',
'id': 'agm2000113199',
'atoms': {'lattice_mat': [[2.76607313, 0.0, 0.0],
[0.0, 8.15393212, 0.0],
[0.0, 0.0, 21.15480258]],
'coords': [[0.0, 0.33771378, 0.54764229],
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[0.5, 0.83771378, 0.4523577],
[0.0, 0.66228622, 0.54764229],
[0.5, 0.5, 0.4512348],
[0.0, 0.0, 0.54876521],
[0.5, 0.82382474, 0.64547058],
[0.0, 0.6761752400000001, 0.35452943000000003],
[0.0, 0.32382476, 0.35452943000000003],
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'elements': ['Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Ag', 'Ag', 'Ag', 'Ag'],
'abc': [2.76607, 8.15393, 21.1548],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000130904',
'prototype_id': 'AB2C4_2187_spg111',
'location': 'runs_ml_1/ternaries/AB2C4/Br/Br4PdAg2/xxx_02a-00_agm2000130904',
'formula': 'Ag2PdBr4',
'elements': ['Br', 'Pd', 'Ag'],
'spg': 111,
'nsites': 7,
'stress': [[0.6056313999999999, 0.0, 0.0],
[0.0, 0.6056313999999999, 0.0],
[0.0, 0.0, -0.181005]],
'energy_total': -18.56082952,
'total_mag': 2.0624368,
'band_gap_ind': 0.2223,
'band_gap_dir': 0.29810000000000003,
'dos_ef': 1.1582270000000001,
'energy_corrected': -18.56083,
'e_above_hull': 0.1897152,
'e_form': -0.13914208,
'e_phase_separation': 0.1897152,
'decomposition': ' AgBr PdBr2 ',
'id': 'agm2000130904',
'atoms': {'lattice_mat': [[6.03034002, 0.0, 0.0],
[0.0, 6.03034002, 0.0],
[0.0, 0.0, 18.45638801]],
'coords': [[0.22483489999999998, 0.77516511, 0.40636337],
[0.7751650999999999, 0.22483489999999998, 0.40636337],
[0.77516509, 0.7751650999999999, 0.59363663],
[0.22483489999999998, 0.22483488000000001, 0.59363663],
[0.0, 0.0, 0.5],
[0.0, 0.5, 0.5],
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'elements': ['Br', 'Br', 'Br', 'Br', 'Pd', 'Ag', 'Ag'],
'abc': [6.03034, 6.03034, 18.45639],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '']}},
{'mat_id': 'agm2000131374',
'prototype_id': 'AB2C6_3507_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/Br/Br6PdAg2/xxx_02a-00_agm2000131374',
'formula': 'Ag2PdBr6',
'elements': ['Ag', 'Pd', 'Br'],
'spg': 162,
'nsites': 9,
'stress': [[0.519355, -1e-07, 0.0],
[-1e-07, 0.5193549, 0.0],
[0.0, 0.0, -0.05080929]],
'energy_total': -23.30299385,
'total_mag': -6.9e-06,
'band_gap_ind': 0.4882,
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'dos_ef': 0.081621,
'energy_corrected': -23.302993999999998,
'e_above_hull': 0.009490188,
'e_form': -0.26337856,
'e_phase_separation': -0.00760066,
'decomposition': ' Ag2PdBr6 ',
'id': 'agm2000131374',
'atoms': {'lattice_mat': [[7.02263487, 1e-08, 0.0],
[-3.51131855, 6.08177954, 0.0],
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'coords': [[0.33333334000000003, 0.66666667, 0.50000002],
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[1e-08, 0.29136776000000003, 0.41854331]],
'elements': ['Ag', 'Ag', 'Pd', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br'],
'abc': [7.02263, 7.022636, 17.91929],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000131929',
'prototype_id': 'AB2C6_3507_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/Cl/Cl6PdAg2/xxx_02a-00_agm2000131929',
'formula': 'Ag2PdCl6',
'elements': ['Ag', 'Pd', 'Cl'],
'spg': 162,
'nsites': 9,
'stress': [[0.68210495, 2e-08, 0.0],
[2e-08, 0.6821049, 0.0],
[0.0, 0.0, -0.18001009999999998]],
'energy_total': -25.64018951,
'total_mag': 1.98e-05,
'band_gap_ind': 0.6865,
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'dos_ef': -0.9399886,
'energy_corrected': -25.64019,
'e_above_hull': 0.0177584,
'e_form': -0.8024169,
'e_phase_separation': -0.029432276,
'decomposition': ' Ag2PdCl6 ',
'id': 'agm2000131929',
'atoms': {'lattice_mat': [[6.75887623, 0.0, 0.0],
[-3.37943794, 5.85335843, 0.0],
[0.0, 0.0, 17.70012785]],
'coords': [[0.33333334000000003, 0.66666666, 0.49999999],
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[0.71425584, 0.71425583, 0.42372576],
[1e-08, 0.28574416, 0.42372576]],
'elements': ['Ag', 'Ag', 'Pd', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl'],
'abc': [6.75888, 6.758878, 17.70013],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000133489',
'prototype_id': 'AB2C6_3507_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/Pd/PdAg2I6/xxx_02a-00_agm2000133489',
'formula': 'Ag2PdI6',
'elements': ['Ag', 'Pd', 'I'],
'spg': 162,
'nsites': 9,
'stress': [[0.41557255, 2e-08, 0.0],
[2e-08, 0.41557249999999996, 0.0],
[0.0, 0.0, -0.17856123000000002]],
'energy_total': -21.35657281,
'total_mag': 1e-07,
'band_gap_ind': 0.26680000000000004,
'band_gap_dir': 0.3126,
'dos_ef': 4.1697006,
'energy_corrected': -21.356573,
'e_above_hull': 0.06054251,
'e_form': -0.1289422,
'e_phase_separation': 0.06054251,
'decomposition': ' AgI I PdI2 ',
'id': 'agm2000133489',
'atoms': {'lattice_mat': [[7.35705839, -2e-08, 0.0],
[-3.67852885, 6.37139906, 0.0],
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'coords': [[0.33333333, 0.66666667, 0.5],
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'elements': ['Ag', 'Ag', 'Pd', 'I', 'I', 'I', 'I', 'I', 'I'],
'abc': [7.35706, 7.357059, 18.2102],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000090982',
'prototype_id': 'AB2C2_3691_spg25',
'location': 'runs_3/spg13/N/N2PdAg2/xxx_02a-00_agm2000090982',
'formula': 'Ag2PdN2',
'elements': ['Ag', 'Pd', 'N'],
'spg': 6,
'nsites': 10,
'stress': [[-0.18246324, -0.18859756, 0.02679694],
[-0.18859749, -0.07220715, -0.06569218],
[0.02679699, -0.06569219, -0.42951518]],
'energy_total': -51.76205006,
'total_mag': 0.0,
'band_gap_ind': 0.0,
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'dos_ef': 3.008511,
'energy_corrected': -51.76205,
'e_above_hull': 0.20787051,
'e_form': 0.1838501,
'e_phase_separation': 0.20787051,
'decomposition': ' Ag5Pd4 Ag3Pd N2 ',
'id': 'agm2000090982',
'atoms': {'lattice_mat': [[5.75016873, 0.07108576, 0.0],
[2.7458051599999997, 5.0533522, 0.0],
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'coords': [[0.79333186, 0.89972102, 0.58830484],
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'elements': ['Ag', 'Ag', 'Ag', 'Ag', 'Pd', 'Pd', 'N', 'N', 'N', 'N'],
'abc': [5.750609, 5.751158, 18.08499],
'angles': [90.0, 90.0, 60.7736],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000108244',
'prototype_id': 'AB2C2_3814_spg30',
'location': 'runs_3/spg34/Se/Se2PdAg2/xxx_02a-00_agm2000108244',
'formula': 'Ag2PdSe2',
'elements': ['Ag', 'Pd', 'Se'],
'spg': 30,
'nsites': 10,
'stress': [[1.0888349, -1.8999999999999998e-07, 5.94e-06],
[-1.8999999999999998e-07, 1.2310162, 0.0],
[5.92e-06, 0.0, -0.32851857]],
'energy_total': -35.23909393,
'total_mag': 0.0,
'band_gap_ind': 0.0,
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'dos_ef': 2.5889208,
'energy_corrected': -35.239094,
'e_above_hull': 0.22107469999999999,
'e_form': 0.048969485,
'e_phase_separation': 0.22107469999999999,
'decomposition': ' AgPd2Se3 Ag2Se Ag ',
'id': 'agm2000108244',
'atoms': {'lattice_mat': [[4.97656568, 2.9e-07, 0.0],
[-1.31e-06, 6.32013056, 0.0],
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'coords': [[0.15007715, 0.8545523500000001, 0.60290772],
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'elements': ['Ag', 'Ag', 'Ag', 'Ag', 'Pd', 'Pd', 'Se', 'Se', 'Se', 'Se'],
'abc': [4.97657, 6.32013, 18.8873],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000092805',
'prototype_id': 'AB2C2_3213_spg38',
'location': 'runs_3/spg13/Se/Se2PdAg2/xxx_02a-00_agm2000092805',
'formula': 'Ag2PdSe2',
'elements': ['Ag', 'Pd', 'Se'],
'spg': 35,
'nsites': 10,
'stress': [[0.7996787999999999, 2.1e-07, 0.0],
[2.1e-07, 0.7040725999999999, 0.00763777],
[0.0, 0.00763771, -0.12707151]],
'energy_total': -34.66833627,
'total_mag': 0.0,
'band_gap_ind': 0.11220000000000001,
'band_gap_dir': 0.3004,
'dos_ef': 1.5074201999999999,
'energy_corrected': -34.668335,
'e_above_hull': 0.27815047,
'e_form': 0.10604525000000001,
'e_phase_separation': 0.27815047,
'decomposition': ' AgPd2Se3 Ag2Se Ag ',
'id': 'agm2000092805',
'atoms': {'lattice_mat': [[17.90748428, -7e-08, 0.0],
[9.3e-07, 3.06485091, 0.0],
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'coords': [[0.6850067999999999, 0.27917935, 0.44419718],
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[0.39413129, 0.77888908, 0.54630871]],
'elements': ['Ag', 'Ag', 'Ag', 'Ag', 'Pd', 'Pd', 'Se', 'Se', 'Se', 'Se'],
'abc': [17.90748, 3.06485, 16.70586],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000054862',
'prototype_id': 'AB2C3_3185_spg6',
'location': 'runs_3/spg04/F/F3PAg2/xxx_02a-00_agm2000054862',
'formula': 'Ag2PF3',
'elements': ['Ag', 'P', 'F'],
'spg': 6,
'nsites': 6,
'stress': [[4.0971375, 0.98525286, 0.0],
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[0.0, 0.0, -0.52934873]],
'energy_total': -22.66406456,
'total_mag': 0.0,
'band_gap_ind': 0.7549,
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'dos_ef': -0.0741882,
'energy_corrected': -22.664064,
'e_above_hull': 0.5791208,
'e_form': -1.2150074,
'e_phase_separation': 0.5791208,
'decomposition': ' PF3 Ag ',
'id': 'agm2000054862',
'atoms': {'lattice_mat': [[6.66826832, 0.5774437, 0.0],
[-2.7347783, 4.11541147, 0.0],
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'coords': [[0.11594288, 0.5578622, 0.57354806],
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[0.76576532, 0.82165106, 0.50000001],
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[0.63110274, 0.59343575, 0.43041832],
[0.61396343, 0.99553304, 0.5]],
'elements': ['Ag', 'Ag', 'P', 'F', 'F', 'F'],
'abc': [6.693225, 4.941217, 17.58698],
'angles': [90.0, 90.0, 118.6557],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000132414',
'prototype_id': 'AB2C6_3507_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/F/F6PAg2/xxx_02a-00_agm2000132414',
'formula': 'Ag2PF6',
'elements': ['Ag', 'P', 'F'],
'spg': 162,
'nsites': 9,
'stress': [[0.46587688, 2e-08, 0.0],
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'energy_total': -37.85713521,
'total_mag': 0.0,
'band_gap_ind': 0.0,
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'dos_ef': 1.3285573,
'energy_corrected': -37.857136,
'e_above_hull': 0.25419247,
'e_form': -2.0246072,
'e_phase_separation': 0.25419247,
'decomposition': ' AgPF6 Ag ',
'id': 'agm2000132414',
'atoms': {'lattice_mat': [[6.34099655, 1e-08, 0.0],
[-3.1704981, 5.49146463, 0.0],
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'coords': [[0.33333334000000003, 0.66666667, 0.49999998],
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[1e-08, 0.7881995900000001, 0.55650313],
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[0.7881996, 0.7881995900000001, 0.44349688],
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'elements': ['Ag', 'Ag', 'P', 'F', 'F', 'F', 'F', 'F', 'F'],
'abc': [6.341, 6.340994, 16.91106],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000058983',
'prototype_id': 'AB2C3_3175_spg6',
'location': 'runs_3/spg04/P/PAg2I3/xxx_02a-00_agm2000058983',
'formula': 'Ag2PI3',
'elements': ['Ag', 'P', 'I'],
'spg': 6,
'nsites': 6,
'stress': [[0.6529309, 0.00602738, 0.0],
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[0.0, 0.0, -0.07891976]],
'energy_total': -15.44395474,
'total_mag': 1e-07,
'band_gap_ind': 0.3971,
'band_gap_dir': 0.5196000000000001,
'dos_ef': -0.0805371,
'energy_corrected': -15.443954,
'e_above_hull': 0.23511697,
'e_form': 0.053132635000000004,
'e_phase_separation': 0.23511697,
'decomposition': ' PI2 P AgI ',
'id': 'agm2000058983',
'atoms': {'lattice_mat': [[8.49803608, 1.6736141999999998, 0.0],
[2.70412456, 3.81828027, 0.0],
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'coords': [[0.24397666, 0.56901552, 0.5669369200000001],
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[0.33138445, 0.8809055, 0.5],
[0.26882424, 0.0533759, 0.64314086],
[0.26882426, 0.05337597, 0.35685914],
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'elements': ['Ag', 'Ag', 'P', 'I', 'I', 'I'],
'abc': [8.661273, 4.678838, 21.0167],
'angles': [90.0, 90.0, 43.5524],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000067713',
'prototype_id': 'AB2C3_3263_spg38',
'location': 'runs_3/spg10/P/PAg2I3/xxx_02a-00_agm2000067713',
'formula': 'Ag2PI3',
'elements': ['Ag', 'P', 'I'],
'spg': 5,
'nsites': 12,
'stress': [[0.6220302, -1.2760000000000001e-05, -5.1e-07],
[-1.2760000000000001e-05, 0.8172708, 0.025609470000000002],
[-5.1e-07, 0.02561146, -0.014424870000000001]],
'energy_total': -29.66379249,
'total_mag': -9.699999999999999e-06,
'band_gap_ind': 0.0,
'band_gap_dir': 0.335,
'dos_ef': 4.005324,
'energy_corrected': -29.663792,
'e_above_hull': 0.33712673,
'e_form': 0.15514238,
'e_phase_separation': 0.33712673,
'decomposition': ' PI2 P AgI ',
'id': 'agm2000067713',
'atoms': {'lattice_mat': [[8.11807827, 4.5400000000000006e-05, 0.0],
[-0.00011351, 5.71278787, 0.0],
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'coords': [[0.89845485, 0.52358892, 0.57579113],
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[0.39845461, 0.0235883, 0.57579089],
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[0.15001395, 0.10576475, 0.50000098],
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[0.09168952, 0.14983095, 0.63863418],
[0.09168741, 0.06170424, 0.36136751],
[0.70283557, 0.10576453, 0.49999937],
[0.20283543, 0.60576505, 0.49999949]],
'elements': ['Ag',
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'Ag',
'Ag',
'P',
'P',
'I',
'I',
'I',
'I',
'I',
'I'],
'abc': [8.11808, 5.71279, 20.75455],
'angles': [90.0, 90.0, 90.0008],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000080192',
'prototype_id': 'AB2C3_3452_spg6',
'location': 'runs_3/spg11/P/PAg2I3/xxx_02a-00_agm2000080192',
'formula': 'Ag2PI3',
'elements': ['Ag', 'P', 'I'],
'spg': 6,
'nsites': 6,
'stress': [[0.6081558, -4e-08, 0.0],
[-4e-08, 0.6087551, 0.01825576],
[0.0, 0.0182558, -0.08995287]],
'energy_total': -14.5558282,
'total_mag': 1e-07,
'band_gap_ind': 0.588,
'band_gap_dir': 0.6419,
'dos_ef': -0.115544,
'energy_corrected': -14.555828,
'e_above_hull': 0.38313806,
'e_form': 0.20115373,
'e_phase_separation': 0.38313806,
'decomposition': ' PI2 P AgI ',
'id': 'agm2000080192',
'atoms': {'lattice_mat': [[8.2204955, 3.0000000000000004e-08, 0.0],
[-2.6e-07, 4.15333491, 0.0],
[0.0, 0.0, 19.10173396]],
'coords': [[0.6628571600000001, 0.7963046300000001, 0.54344662],
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[0.49999999, 0.61417373, 0.42641787000000003],
[0.25000327, 0.22264363, 0.42398597],
[0.7499967, 0.22264363, 0.42398597],
[0.5, 0.25553417, 0.6387169500000001]],
'elements': ['Ag', 'Ag', 'P', 'I', 'I', 'I'],
'abc': [8.2205, 4.15333, 19.10173],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000092231',
'prototype_id': 'AB2C3_4035_spg35',
'location': 'runs_3/spg13/P/PAg2I3/xxx_02a-00_agm2000092231',
'formula': 'Ag2PI3',
'elements': ['Ag', 'P', 'I'],
'spg': 8,
'nsites': 12,
'stress': [[0.5135259600000001, -1e-07, 0.0],
[-1e-07, 0.5183393, -0.00198971],
[0.0, -0.0019897, -0.04962561]],
'energy_total': -28.8957649,
'total_mag': 2.5006657,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0016,
'dos_ef': 1.8283908,
'energy_corrected': -28.895765,
'e_above_hull': 0.40112899999999996,
'e_form': 0.21914469,
'e_phase_separation': 0.40112899999999996,
'decomposition': ' PI2 P AgI ',
'id': 'agm2000092231',
'atoms': {'lattice_mat': [[17.03724345, -1.6e-07, 0.0],
[-9e-07, 4.7657394, 0.0],
[0.0, 0.0, 19.09981085]],
'coords': [[0.29424069, 0.20000278, 0.44034828000000004],
[0.70575928, 0.20000273000000002, 0.44034828000000004],
[0.79424069, 0.7000027600000001, 0.44034825],
[0.20575927, 0.70000271, 0.44034825],
[2e-08, 0.7586463999999999, 0.58484671],
[0.50000006, 0.25864642, 0.58484673],
[0.87836342, 0.19993015, 0.43993496],
[0.12163657, 0.19992999, 0.43993497000000004],
[0.37836339999999996, 0.69993017, 0.43993495],
[0.62163656, 0.6999299800000001, 0.43993496],
[0.9999999700000001, 0.333714, 0.65458685],
[0.49999999, 0.8337140200000001, 0.65458684]],
'elements': ['Ag',
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'Ag',
'Ag',
'P',
'P',
'I',
'I',
'I',
'I',
'I',
'I'],
'abc': [17.03724, 4.76574, 19.09981],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000133512',
'prototype_id': 'AB2C6_3507_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/P/PAg2I6/xxx_02a-00_agm2000133512',
'formula': 'Ag2PI6',
'elements': ['Ag', 'P', 'I'],
'spg': 162,
'nsites': 9,
'stress': [[0.5063527, 1.2650000000000003e-05, 0.0],
[1.2650000000000003e-05, 0.5063677, 0.0],
[0.0, 0.0, -0.01622595]],
'energy_total': -20.87941826,
'total_mag': 1.6e-06,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0,
'dos_ef': 11.811601,
'energy_corrected': -20.879417,
'e_above_hull': 0.08093194000000001,
'e_form': -0.051809646,
'e_phase_separation': 0.08093194000000001,
'decomposition': ' PI3 I AgI ',
'id': 'agm2000133512',
'atoms': {'lattice_mat': [[7.22256608, -1.88e-05, 0.0],
[-3.61111046, 6.25502744, 0.0],
[0.0, 0.0, 18.36765008]],
'coords': [[0.33333349, 0.66666651, 0.49999998],
[0.66666652, 0.33333349, 0.49999998],
[9e-08, 7e-08, 0.50000016],
[0.69070619, 1.1e-07, 0.59167313],
[0.3092952, 0.3092952, 0.59167338],
[1.1e-07, 0.69070619, 0.59167313],
[0.30929397000000003, 0.99999989, 0.40832684],
[0.69070455, 0.69070455, 0.40832657],
[0.9999998800000001, 0.30929398, 0.40832684]],
'elements': ['Ag', 'Ag', 'P', 'I', 'I', 'I', 'I', 'I', 'I'],
'abc': [7.22257, 7.22257, 18.36765],
'angles': [90.0, 90.0, 119.9986],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000130961',
'prototype_id': 'AB2C4_2187_spg111',
'location': 'runs_ml_1/ternaries/AB2C4/O/O4PAg2/xxx_02a-00_agm2000130961',
'formula': 'Ag2PO4',
'elements': ['P', 'O', 'Ag'],
'spg': 111,
'nsites': 7,
'stress': [[0.07609829, 0.0, 0.0],
[0.0, 0.07609829, 0.0],
[0.0, 0.0, -0.38004825000000003]],
'energy_total': -38.13629159,
'total_mag': 0.8017462999999999,
'band_gap_ind': 0.0,
'band_gap_dir': 0.08020000000000001,
'dos_ef': 6.9695888,
'energy_corrected': -40.94545,
'e_above_hull': 0.11915775,
'e_form': -1.4286085,
'e_phase_separation': 0.11915775,
'decomposition': ' Ag2P2O7 AgO5 Ag3PO4 ',
'id': 'agm2000130961',
'atoms': {'lattice_mat': [[5.80596891, 0.0, 0.0],
[0.0, 5.80596891, 0.0],
[0.0, 0.0, 16.63537952]],
'coords': [[0.0, 0.0, 0.5],
[0.16275763000000001, 0.83724237, 0.45084635],
[0.83724237, 0.16275763000000001, 0.45084635],
[0.83724237, 0.83724237, 0.54915365],
[0.16275764, 0.16275764, 0.54915366],
[0.0, 0.5, 0.5],
[0.5, 0.0, 0.5]],
'elements': ['P', 'O', 'O', 'O', 'O', 'Ag', 'Ag'],
'abc': [5.80597, 5.80597, 16.63538],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '']}},
{'mat_id': 'agm2000130967',
'prototype_id': 'AB2C4_2187_spg111',
'location': 'runs_ml_1/ternaries/AB2C4/P/PS4Ag2/xxx_02a-00_agm2000130967',
'formula': 'Ag2PS4',
'elements': ['P', 'S', 'Ag'],
'spg': 111,
'nsites': 7,
'stress': [[0.5039797, 0.0, 0.0],
[0.0, 0.5039797, 0.0],
[0.0, 0.0, -0.19449762]],
'energy_total': -27.98928961,
'total_mag': 0.0013982999999999999,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0,
'dos_ef': 9.533266,
'energy_corrected': -30.64313,
'e_above_hull': 0.09585116,
'e_form': -0.43156648000000003,
'e_phase_separation': 0.09585116,
'decomposition': ' AgS4 Ag3PS4 P2S5 ',
'id': 'agm2000130967',
'atoms': {'lattice_mat': [[6.43119696, 0.0, 0.0],
[0.0, 6.43119696, 0.0],
[0.0, 0.0, 17.18219921]],
'coords': [[0.0, 0.0, 0.5],
[0.19205838, 0.80794163, 0.43649827],
[0.80794162, 0.19205838, 0.43649826],
[0.80794163, 0.80794164, 0.56350174],
[0.19205837, 0.19205837, 0.56350174],
[0.0, 0.5, 0.5],
[0.5, 0.0, 0.5]],
'elements': ['P', 'S', 'S', 'S', 'S', 'Ag', 'Ag'],
'abc': [6.4312, 6.4312, 17.1822],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '']}},
{'mat_id': 'agm2000123045',
'prototype_id': 'AB2_3716_spg191',
'location': 'runs_ml_1/binaries/AB2/Ag/Ag2Pt/xxx_02a-00_agm2000123045',
'formula': 'Ag2Pt',
'elements': ['Ag', 'Pt'],
'spg': 191,
'nsites': 3,
'stress': [[1.33941, 0.0, 0.0],
[0.0, 1.33941, 0.0],
[0.0, 0.0, -0.15656886]],
'energy_total': -9.28600633,
'total_mag': 0.2070096,
'band_gap_ind': 0.0167,
'band_gap_dir': 0.0222,
'dos_ef': 7.5798874,
'energy_corrected': -9.286006,
'e_above_hull': 0.8654697,
'e_form': 0.8190972,
'e_phase_separation': 0.8654697,
'decomposition': ' Ag3Pt2 Ag ',
'id': 'agm2000123045',
'atoms': {'lattice_mat': [[4.71845959, 0.0, 0.0],
[-2.3592298, 4.08630588, 0.0],
[0.0, 0.0, 15.0]],
'coords': [[0.33333333, 0.66666667, 0.5],
[0.66666667, 0.33333333, 0.5],
[0.0, 0.0, 0.5]],
'elements': ['Ag', 'Ag', 'Pt'],
'abc': [4.71846, 4.718463, 15.0],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '']}},
{'mat_id': 'agm2000092888',
'prototype_id': 'A2B2C3_1432_spg8',
'location': 'runs_3/spg13/Se/Se3Ag2Pt2/xxx_02a-00_agm2000092888',
'formula': 'Ag2Pt2Se3',
'elements': ['Ag', 'Pt', 'Se'],
'spg': 8,
'nsites': 14,
'stress': [[1.0927107, 1.2e-07, 0.0],
[1.2e-07, 1.0849221, 0.01146164],
[0.0, 0.01146165, -0.1930878]],
'energy_total': -55.71448511,
'total_mag': 0.0,
'band_gap_ind': 0.0408,
'band_gap_dir': 0.404,
'dos_ef': 2.2196255,
'energy_corrected': -55.714485,
'e_above_hull': 0.32245344,
'e_form': 0.054350004,
'e_phase_separation': 0.32245344,
'decomposition': ' Pt5Se4 PtSe2 Ag ',
'id': 'agm2000092888',
'atoms': {'lattice_mat': [[10.72674521, -1.5e-07, 0.0],
[6.1e-07, 5.08111241, 0.0],
[0.0, 0.0, 18.58893025]],
'coords': [[0.8702718500000001, 0.45661516, 0.44542323],
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[0.37027192000000003, 0.95661513, 0.44542327],
[0.62972828, 0.9566151700000001, 0.44542319999999996],
[0.36370178000000003, 0.45859353, 0.50813553],
[0.63629829, 0.4585936, 0.50813556],
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[0.13629832, 0.95859357, 0.50813555],
[0.29782837, 0.10651095000000001, 0.5953168600000001],
[0.70217172, 0.10651093, 0.59531684],
[0.79782838, 0.60651096, 0.59531687],
[0.20217172, 0.6065109, 0.5953168600000001],
[5e-08, 0.02204615, 0.40224874],
[0.50000005, 0.52204614, 0.40224873]],
'elements': ['Ag',
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'Ag',
'Ag',
'Pt',
'Pt',
'Pt',
'Pt',
'Se',
'Se',
'Se',
'Se',
'Se',
'Se'],
'abc': [10.72675, 5.08111, 18.58893],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000111867',
'prototype_id': 'A2B3_1229_spg1',
'location': 'runs_ml_1/binaries/A2B3/Ag/Ag2Pt3/xxx_02a-00_agm2000111867',
'formula': 'Ag2Pt3',
'elements': ['Ag', 'Pt'],
'spg': 189,
'nsites': 5,
'stress': [[1.3935262, 0.0, 0.0],
[0.0, 1.3935262, 0.0],
[0.0, 0.0, -0.166913]],
'energy_total': -16.50758934,
'total_mag': 1.4655097,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0,
'dos_ef': 10.268442,
'energy_corrected': -16.50759,
'e_above_hull': 1.5142668000000001,
'e_form': 1.4634616,
'e_phase_separation': 1.5142668000000001,
'decomposition': ' AgPt4 Ag3Pt2 ',
'id': 'agm2000111867',
'atoms': {'lattice_mat': [[6.48409096, 0.0, 0.0],
[-3.24204548, 5.61538749, 0.0],
[0.0, 0.0, 15.0]],
'coords': [[0.66666667, 0.33333333, 0.5],
[0.33333333, 0.66666667, 0.5],
[0.77500088, 0.77500086, 0.5],
[0.22499863, 0.0, 0.5],
[0.0, 0.22499906, 0.5]],
'elements': ['Ag', 'Ag', 'Pt', 'Pt', 'Pt'],
'abc': [6.48409, 6.484095, 15.0],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '']}},
{'mat_id': 'agm2000080710',
'prototype_id': 'A2B3C4_1438_spg1',
'location': 'runs_3/spg11/Se/Se4Ag2Pt3/xxx_02a-00_agm2000080710',
'formula': 'Ag2Pt3Se4',
'elements': ['Ag', 'Pt', 'Se'],
'spg': 1,
'nsites': 9,
'stress': [[0.9767332, -0.01404407, -0.02763803],
[-0.01404408, 0.9865942, 0.00468473],
[-0.02763801, 0.00468469, -0.15287216]],
'energy_total': -36.77997984,
'total_mag': -1e-07,
'band_gap_ind': 0.1013,
'band_gap_dir': 0.1013,
'dos_ef': 2.438874,
'energy_corrected': -36.77998,
'e_above_hull': 0.39302832,
'e_form': 0.10922711,
'e_phase_separation': 0.39302832,
'decomposition': ' Pt5Se4 PtSe2 Ag ',
'id': 'agm2000080710',
'atoms': {'lattice_mat': [[6.70744504, 0.01484628, 0.0],
[3.33185595, 6.12886805, 0.0],
[0.0, 0.0, 18.32099859]],
'coords': [[0.08847985, 0.342852, 0.46100932],
[0.6263058300000001, 0.47100309, 0.45372772],
[0.27256542, 0.88905676, 0.48735613],
[0.55023097, 0.10072269, 0.49882845000000003],
[0.97142982, 0.74353411, 0.52758275],
[0.33674825, 0.46281696, 0.5617485],
[0.55474157, 0.8508360500000001, 0.39363849],
[0.60263929, 0.79060622, 0.57490582],
[0.89914181, 0.12728979999999998, 0.54120282]],
'elements': ['Ag', 'Ag', 'Pt', 'Pt', 'Pt', 'Se', 'Se', 'Se', 'Se'],
'abc': [6.707466, 6.975983, 18.321],
'angles': [90.0, 90.0, 61.3432],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000130903',
'prototype_id': 'AB2C4_2432_spg123',
'location': 'runs_ml_1/ternaries/AB2C4/Br/Br4Ag2Pt/xxx_02a-00_agm2000130903',
'formula': 'Ag2PtBr4',
'elements': ['Br', 'Ag', 'Pt'],
'spg': 123,
'nsites': 7,
'stress': [[0.42386967000000003, 0.0, 0.0],
[0.0, 0.42386967000000003, 0.0],
[0.0, 0.0, -0.07434105]],
'energy_total': -19.85188103,
'total_mag': 0.0,
'band_gap_ind': 0.9089,
'band_gap_dir': 1.0878,
'dos_ef': -0.0225679,
'energy_corrected': -19.851881,
'e_above_hull': 0.093033746,
'e_form': -0.20243989,
'e_phase_separation': 0.093033746,
'decomposition': ' Ag2PtBr6 Pt AgBr ',
'id': 'agm2000130903',
'atoms': {'lattice_mat': [[7.79189987, 0.0, 0.0],
[0.0, 7.79189987, 0.0],
[0.0, 0.0, 15.00052484]],
'coords': [[0.22268262, 0.77731735, 0.49998251],
[0.7773173800000001, 0.22268263, 0.49998252],
[0.7773173600000001, 0.77731734, 0.5000175],
[0.22268261, 0.22268263, 0.50001748],
[0.0, 0.5, 0.49999999],
[0.5, 0.0, 0.49999999],
[0.0, 0.0, 0.49999999]],
'elements': ['Br', 'Br', 'Br', 'Br', 'Ag', 'Ag', 'Pt'],
'abc': [7.7919, 7.7919, 15.00052],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '']}},
{'mat_id': 'agm2000131232',
'prototype_id': 'AB2C6_3507_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/Br/Br6Ag2Pt/xxx_02a-00_agm2000131232',
'formula': 'Ag2PtBr6',
'elements': ['Ag', 'Pt', 'Br'],
'spg': 162,
'nsites': 9,
'stress': [[0.5430501, 6.000000000000001e-08, 0.0],
[6.000000000000001e-08, 0.54304993, 0.0],
[0.0, 0.0, -0.04227558]],
'energy_total': -24.55572523,
'total_mag': -1e-07,
'band_gap_ind': 1.0997,
'band_gap_dir': 1.1005,
'dos_ef': -0.07194099999999999,
'energy_corrected': -24.555725,
'e_above_hull': 0.0,
'e_form': -0.30835238,
'e_phase_separation': -0.03818942,
'decomposition': ' Ag2PtBr6 ',
'id': 'agm2000131232',
'atoms': {'lattice_mat': [[7.04958271, 2e-08, 0.0],
[-3.52479069, 6.10511651, 0.0],
[0.0, 0.0, 17.90836997]],
'coords': [[0.33333333, 0.66666666, 0.5],
[0.66666667, 0.33333334000000003, 0.5],
[1e-08, 0.9999999900000001, 0.49999999],
[0.71033133, 0.9999999900000001, 0.58120142],
[0.28966865, 0.28966866, 0.58120141],
[0.0, 0.71033133, 0.58120141],
[0.28966865, 1e-08, 0.41879859],
[0.71033135, 0.71033135, 0.41879859],
[1e-08, 0.28966867, 0.41879859]],
'elements': ['Ag', 'Ag', 'Pt', 'Br', 'Br', 'Br', 'Br', 'Br', 'Br'],
'abc': [7.04958, 7.049584, 17.90837],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000131595',
'prototype_id': 'AB2C6_3507_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/Cl/Cl6Ag2Pt/xxx_02a-00_agm2000131595',
'formula': 'Ag2PtCl6',
'elements': ['Ag', 'Pt', 'Cl'],
'spg': 162,
'nsites': 9,
'stress': [[0.60553247, -1e-08, 0.0],
[-1e-08, 0.60553235, 0.0],
[0.0, 0.0, -0.29519618000000003]],
'energy_total': -27.05900614,
'total_mag': -3e-07,
'band_gap_ind': 1.3863,
'band_gap_dir': 1.3863,
'dos_ef': -0.0021409,
'energy_corrected': -27.059006,
'e_above_hull': 0.00026080944,
'e_form': -0.86584467,
'e_phase_separation': -0.06158136,
'decomposition': ' Ag2PtCl6 ',
'id': 'agm2000131595',
'atoms': {'lattice_mat': [[6.78384096, -1e-08, 0.0],
[-3.39192059, 5.87497814, 0.0],
[0.0, 0.0, 17.70138646]],
'coords': [[0.33333333, 0.66666667, 0.49999999],
[0.66666666, 0.33333334000000003, 0.49999999],
[0.9999999900000001, 0.9999999900000001, 0.49999999],
[0.7164644, 0.0, 0.5763043800000001],
[0.2835356, 0.2835356, 0.5763043800000001],
[0.0, 0.71646441, 0.5763043800000001],
[0.28353559, 1.0, 0.42369563],
[0.71646441, 0.71646441, 0.42369564],
[1.0, 0.28353559, 0.42369563]],
'elements': ['Ag', 'Ag', 'Pt', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl'],
'abc': [6.78384, 6.783842, 17.70139],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000132368',
'prototype_id': 'AB2C6_3507_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/F/F6Ag2Pt/xxx_02a-00_agm2000132368',
'formula': 'Ag2PtF6',
'elements': ['Ag', 'Pt', 'F'],
'spg': 162,
'nsites': 9,
'stress': [[0.49186197000000004, 7e-08, 0.0],
[7e-08, 0.49186197000000004, 0.0],
[0.0, 0.0, -0.84301174]],
'energy_total': -34.15300213,
'total_mag': 4.2999999999999995e-06,
'band_gap_ind': 2.1179,
'band_gap_dir': 2.1179,
'dos_ef': 0.0,
'energy_corrected': -34.153004,
'e_above_hull': 0.03502424,
'e_form': -1.5429336999999999,
'e_phase_separation': -0.042096112000000005,
'decomposition': ' Ag2PtF6 ',
'id': 'agm2000132368',
'atoms': {'lattice_mat': [[6.23709421, 1e-08, 0.0],
[-3.11854639, 5.40148213, 0.0],
[0.0, 0.0, 17.04756871]],
'coords': [[0.33333333, 0.66666666, 0.49999999],
[0.66666667, 0.33333334000000003, 0.49999999],
[0.0, 0.0, 0.49999999],
[0.72801721, 0.9999999900000001, 0.56005457],
[0.27198277, 0.27198277, 0.56005457],
[1.0, 0.7280172300000001, 0.56005457],
[0.27198278, 0.0, 0.43994544],
[0.7280172300000001, 0.7280172300000001, 0.43994545],
[0.0, 0.27198278, 0.43994544]],
'elements': ['Ag', 'Ag', 'Pt', 'F', 'F', 'F', 'F', 'F', 'F'],
'abc': [6.23709, 6.237094, 17.04757],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000069132',
'prototype_id': 'AB2C4_2164_spg1',
'location': 'runs_3/spg11/Ag/Ag2I4Pt/xxx_02a-00_agm2000069132',
'formula': 'Ag2PtI4',
'elements': ['Ag', 'Pt', 'I'],
'spg': 1,
'nsites': 7,
'stress': [[0.6228804, 0.00142417, 0.02654966],
[0.00142408, 0.64476085, 0.023077610000000002],
[0.02654966, 0.02307762, -0.06848119]],
'energy_total': -18.11013733,
'total_mag': 0.0,
'band_gap_ind': 0.0,
'band_gap_dir': 0.1942,
'dos_ef': 4.454362,
'energy_corrected': -18.110138,
'e_above_hull': 0.18776543,
'e_form': -0.02376164,
'e_phase_separation': 0.18776543,
'decomposition': ' PtI2 AgI ',
'id': 'agm2000069132',
'atoms': {'lattice_mat': [[10.24650655, -1.44466985, 0.0],
[-0.17390977, 3.96864504, 0.0],
[0.0, 0.0, 19.8081741]],
'coords': [[0.96602968, 0.39512989, 0.57410429],
[0.18882792, 0.02706371, 0.49062534],
[0.35579325, 0.60519668, 0.43453585],
[0.78974431, 0.81076318, 0.53135178],
[0.11679819, 0.49015943, 0.38615069999999996],
[0.51554003, 0.18126275, 0.45434447],
[0.13877503, 0.9780267300000001, 0.6288875700000001]],
'elements': ['Ag', 'Ag', 'Pt', 'I', 'I', 'I', 'I'],
'abc': [10.347852, 3.972459, 19.80817],
'angles': [90.0, 90.0, 100.5345],
'cartesian': False,
'props': ['', '', '', '', '', '', '']}},
{'mat_id': 'agm2000069129',
'prototype_id': 'AB2C4_2161_spg25',
'location': 'runs_3/spg11/Ag/Ag2I4Pt/xxx_02a-00_agm2000069129',
'formula': 'Ag2PtI4',
'elements': ['Ag', 'Pt', 'I'],
'spg': 25,
'nsites': 7,
'stress': [[0.6423833, -8.8e-07, 0.0],
[-8.8e-07, 0.67051446, -0.00211346],
[0.0, -0.00211326, -0.17055796]],
'energy_total': -17.80511831,
'total_mag': 2e-07,
'band_gap_ind': 0.0,
'band_gap_dir': 0.0216,
'dos_ef': 6.7667027,
'energy_corrected': -17.805119,
'e_above_hull': 0.23133957,
'e_form': 0.019812508,
'e_phase_separation': 0.23133957,
'decomposition': ' PtI2 AgI ',
'id': 'agm2000069129',
'atoms': {'lattice_mat': [[8.18814071, 7.9e-07, 0.0],
[-5.86e-06, 4.17572815, 0.0],
[0.0, 0.0, 18.908494310000002]],
'coords': [[0.50000064, 0.9038762100000001, 0.5223693500000001],
[0.99999974, 0.40486176, 0.41909472000000003],
[0.99999888, 0.90496785, 0.51744312],
[0.7472735500000001, 0.90483696, 0.4111119],
[0.25272394, 0.90483754, 0.41111183],
[0.49999893, 0.40396287000000003, 0.61781757],
[0.99999929, 0.40496699999999997, 0.60105149]],
'elements': ['Ag', 'Ag', 'Pt', 'I', 'I', 'I', 'I'],
'abc': [8.18814, 4.17573, 18.90849],
'angles': [90.0, 90.0, 90.0001],
'cartesian': False,
'props': ['', '', '', '', '', '', '']}},
{'mat_id': 'agm2000069130',
'prototype_id': 'AB2C4_2162_spg6',
'location': 'runs_3/spg11/Ag/Ag2I4Pt/xxx_02a-00_agm2000069130',
'formula': 'Ag2PtI4',
'elements': ['Ag', 'Pt', 'I'],
'spg': 6,
'nsites': 7,
'stress': [[0.5037223, -8e-08, 0.0],
[-8e-08, 0.55031794, 0.00223932],
[0.0, 0.00223929, -0.09812332]],
'energy_total': -17.50941502,
'total_mag': 0.0,
'band_gap_ind': 0.0188,
'band_gap_dir': 0.20090000000000002,
'dos_ef': 4.031837,
'energy_corrected': -17.509415,
'e_above_hull': 0.27358289999999996,
'e_form': 0.062055834000000004,
'e_phase_separation': 0.27358289999999996,
'decomposition': ' PtI2 AgI ',
'id': 'agm2000069130',
'atoms': {'lattice_mat': [[7.6204835200000005, 5.599999999999999e-07, 0.0],
[-1.1699999999999998e-06, 5.58910026, 0.0],
[0.0, 0.0, 18.92786851]],
'coords': [[0.49999995, 0.86631536, 0.47680561],
[0.99999993, 0.04006512, 0.5004077],
[0.49999995, 0.37362832, 0.49195852],
[0.7396358, 0.20403169999999998, 0.40583103],
[0.26036409, 0.20403169999999998, 0.40583103],
[0.49999993000000004, 0.60741676, 0.60581734],
[0.99999992, 0.7590287800000001, 0.61334877]],
'elements': ['Ag', 'Ag', 'Pt', 'I', 'I', 'I', 'I'],
'abc': [7.62048, 5.5891, 18.92787],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '']}},
{'mat_id': 'agm2000069131',
'prototype_id': 'AB2C4_2163_spg6',
'location': 'runs_3/spg11/Ag/Ag2I4Pt/xxx_02a-00_agm2000069131',
'formula': 'Ag2PtI4',
'elements': ['Ag', 'Pt', 'I'],
'spg': 6,
'nsites': 7,
'stress': [[0.97729933, -0.00027529000000000003, -0.0054935],
[-0.00027527, 0.6710906600000001, -0.01810189],
[-0.00549345, -0.01810186, -0.19529059999999998]],
'energy_total': -17.36552993,
'total_mag': 0.0,
'band_gap_ind': 0.0,
'band_gap_dir': 0.031,
'dos_ef': 5.98068,
'energy_corrected': -17.36553,
'e_above_hull': 0.29413792,
'e_form': 0.082610846,
'e_phase_separation': 0.29413792,
'decomposition': ' PtI2 AgI ',
'id': 'agm2000069131',
'atoms': {'lattice_mat': [[8.12811244, 0.0021489400000000002, 0.0],
[0.00044074, 3.16359454, 0.0],
[0.0, 0.0, 21.67783778]],
'coords': [[0.17420169, 0.058484640000000004, 0.48953748],
[0.82591726, 0.05879837, 0.48946689],
[0.99997823, 0.56178439, 0.57478755],
[0.25218349, 0.13248552, 0.36281613],
[0.74764095, 0.13343513, 0.36281676],
[0.50006888, 0.94438099, 0.54970998],
[9.56e-06, 0.06181466, 0.6708651999999999]],
'elements': ['Ag', 'Ag', 'Pt', 'I', 'I', 'I', 'I'],
'abc': [8.12811, 3.16359, 21.67784],
'angles': [90.0, 90.0, 89.9769],
'cartesian': False,
'props': ['', '', '', '', '', '', '']}},
{'mat_id': 'agm2000131041',
'prototype_id': 'AB2C6_3507_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/Ag/Ag2I6Pt/xxx_02a-00_agm2000131041',
'formula': 'Ag2PtI6',
'elements': ['Ag', 'Pt', 'I'],
'spg': 162,
'nsites': 9,
'stress': [[0.45576665, -1e-08, 0.0],
[-1e-08, 0.45576665, 0.0],
[0.0, 0.0, -0.06594996]],
'energy_total': -22.51978308,
'total_mag': 1.8999999999999998e-06,
'band_gap_ind': 0.7828,
'band_gap_dir': 0.7828,
'dos_ef': -0.5596168,
'energy_corrected': -22.519783,
'e_above_hull': 0.016233912,
'e_form': -0.16396925,
'e_phase_separation': 0.016233912,
'decomposition': ' PtI4 AgI ',
'id': 'agm2000131041',
'atoms': {'lattice_mat': [[7.40726944, -0.0, 0.0],
[-3.70363481, 6.41488343, 0.0],
[0.0, 0.0, 18.16800142]],
'coords': [[0.33333334000000003, 0.66666667, 0.5],
[0.66666667, 0.33333333, 0.5],
[0.0, 0.0, 0.49999999],
[0.70344088, 0.0, 0.58718629],
[0.29655912, 0.29655912, 0.58718629],
[0.0, 0.70344088, 0.5871862999999999],
[0.29655912, 1.0, 0.41281371],
[0.70344088, 0.70344088, 0.41281371],
[1.0, 0.29655912, 0.41281371]],
'elements': ['Ag', 'Ag', 'Pt', 'I', 'I', 'I', 'I', 'I', 'I'],
'abc': [7.40727, 7.407264, 18.168],
'angles': [90.0, 90.0, 120.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000060249',
'prototype_id': 'AB2C2_3095_spg25',
'location': 'runs_3/spg04/S/S2Ag2Pt/xxx_02a-00_agm2000060249',
'formula': 'Ag2PtS2',
'elements': ['Ag', 'Pt', 'S'],
'spg': 25,
'nsites': 5,
'stress': [[1.5893407, -0.08107353, 0.0],
[-0.08107355000000001, 1.6071997, 0.0],
[0.0, 0.0, -0.39572102000000003]],
'energy_total': -20.56222056,
'total_mag': 0.0,
'band_gap_ind': 0.594,
'band_gap_dir': 1.1109,
'dos_ef': -0.0346014,
'energy_corrected': -21.889141,
'e_above_hull': 0.101910025,
'e_form': -0.37818906,
'e_phase_separation': 0.101910025,
'decomposition': ' PtS2 Ag ',
'id': 'agm2000060249',
'atoms': {'lattice_mat': [[3.4763702800000003, -0.32418964, 0.0],
[-2.94827031, 5.09448939, 0.0],
[0.0, 0.0, 18.23027503]],
'coords': [[0.67130196, 0.82482371, 0.58037551],
[0.67130195, 0.82482371, 0.41962449],
[0.80840482, 0.32417027, 0.50000001],
[0.31027564, 0.32380115, 0.5885964300000001],
[0.31027562000000003, 0.32380114, 0.41140355]],
'elements': ['Ag', 'Ag', 'Pt', 'S', 'S'],
'abc': [3.491453, 5.886096, 18.23028],
'angles': [90.0, 90.0, 125.3864],
'cartesian': False,
'props': ['', '', '', '', '']}},
{'mat_id': 'agm2000108165',
'prototype_id': 'AB2C2_3814_spg30',
'location': 'runs_3/spg34/Se/Se2Ag2Pt/xxx_02a-00_agm2000108165',
'formula': 'Ag2PtSe2',
'elements': ['Ag', 'Pt', 'Se'],
'spg': 30,
'nsites': 10,
'stress': [[1.2557609, 0.0, 0.0],
[0.0, 1.3261715, 0.0],
[0.0, 0.0, -0.24263507]],
'energy_total': -36.84185225,
'total_mag': 0.0,
'band_gap_ind': 0.0,
'band_gap_dir': 0.3655,
'dos_ef': 2.458382,
'energy_corrected': -36.841854,
'e_above_hull': 0.29813448,
'e_form': 0.058287030000000004,
'e_phase_separation': 0.29813448,
'decomposition': ' PtSe2 Ag ',
'id': 'agm2000108165',
'atoms': {'lattice_mat': [[5.52960307, -0.0, 0.0],
[-1e-08, 6.50194155, 0.0],
[0.0, 0.0, 18.12755119]],
'coords': [[0.38257206, 0.71266027, 0.58626513],
[0.61742794, 0.71266027, 0.41373487000000003],
[0.11742794000000001, 0.21266027, 0.58626513],
[0.88257206, 0.21266026000000002, 0.41373487000000003],
[0.9999999900000001, 0.8208859, 0.49999999],
[0.5, 0.3208859, 0.49999999],
[0.6928603600000001, 0.04508178, 0.57564458],
[0.30713966, 0.04508177, 0.42435543000000003],
[0.80713965, 0.54508179, 0.57564458],
[0.19286036, 0.54508178, 0.42435543000000003]],
'elements': ['Ag', 'Ag', 'Ag', 'Ag', 'Pt', 'Pt', 'Se', 'Se', 'Se', 'Se'],
'abc': [5.5296, 6.50194, 18.12755],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000080432',
'prototype_id': 'AB2C2_3098_spg47',
'location': 'runs_3/spg11/Se/Se2Ag2Pt/xxx_02a-00_agm2000080432',
'formula': 'Ag2PtSe2',
'elements': ['Ag', 'Pt', 'Se'],
'spg': 6,
'nsites': 5,
'stress': [[1.2494237, -4e-08, 0.0],
[-4e-08, 1.2143905, -0.02507768],
[0.0, -0.02507769, -0.25608945]],
'energy_total': -18.4202979,
'total_mag': 0.0,
'band_gap_ind': 0.0,
'band_gap_dir': 0.1913,
'dos_ef': 1.7800395,
'energy_corrected': -18.420298,
'e_above_hull': 0.29826012,
'e_form': 0.058412675000000004,
'e_phase_separation': 0.29826012,
'decomposition': ' PtSe2 Ag ',
'id': 'agm2000080432',
'atoms': {'lattice_mat': [[3.52428501, -0.0, 0.0],
[-1.3999999999999998e-07, 4.51060963, 0.0],
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'coords': [[0.49999998, 0.63585745, 0.57397811],
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{'mat_id': 'agm2000092682',
'prototype_id': 'AB2C2_3150_spg5',
'location': 'runs_3/spg13/Se/Se2Ag2Pt/xxx_02a-00_agm2000092682',
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{'mat_id': 'agm2000059564',
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'decomposition': ' Ag2Se PtSe2 ',
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{'mat_id': 'agm2000100444',
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'formula': 'Ag2PtSe3',
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'decomposition': ' Ag2Se PtSe2 ',
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{'mat_id': 'agm2000092889',
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'decomposition': ' Ag2Se PtSe2 ',
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{'mat_id': 'agm2000108305',
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'location': 'runs_3/spg34/Se/Se3Ag2Pt/xxx_02a-00_agm2000108305',
'formula': 'Ag2PtSe3',
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'decomposition': ' Ag2Se PtSe2 ',
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{'mat_id': 'agm2000131433',
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'location': 'runs_ml_1/ternaries/AB2C6/Br/Br6RhAg2/xxx_02a-00_agm2000131433',
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'spg': 162,
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'decomposition': ' RhBr3 Br AgBr ',
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{'mat_id': 'agm2000131974',
'prototype_id': 'AB2C6_3507_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/Cl/Cl6RhAg2/xxx_02a-00_agm2000131974',
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'decomposition': ' Ag6RhCl12 RhCl3 ',
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{'mat_id': 'agm2000133589',
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'location': 'runs_ml_1/ternaries/AB2C6/Rh/RhAg2I6/xxx_02a-00_agm2000133589',
'formula': 'Ag2RhI6',
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'decomposition': ' RhI3 I AgI ',
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{'mat_id': 'agm2000093176',
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'decomposition': ' Ag2Se RhSe2 ',
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{'mat_id': 'agm2000100654',
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'location': 'runs_3/spg29/Se/Se3RhAg2/xxx_02a-00_agm2000100654',
'formula': 'Ag2RhSe3',
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'decomposition': ' Ag2Se RhSe2 ',
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{'mat_id': 'agm2000059830',
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'location': 'runs_3/spg04/Se/Se3RhAg2/xxx_02a-00_agm2000059830',
'formula': 'Ag2RhSe3',
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'decomposition': ' Ag2Se RhSe2 ',
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'abc': [3.639621, 6.27035, 19.3735],
'angles': [90.0, 90.0, 54.4934],
'cartesian': False,
'props': ['', '', '', '', '', '']}},
{'mat_id': 'agm2000080784',
'prototype_id': 'AB2C4_2186_spg6',
'location': 'runs_3/spg11/Se/Se4RhAg2/xxx_02a-00_agm2000080784',
'formula': 'Ag2RhSe4',
'elements': ['Ag', 'Rh', 'Se'],
'spg': 25,
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'decomposition': ' Ag2Se Rh3Se8 AgSe2 ',
'id': 'agm2000080784',
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{'mat_id': 'agm2000131435',
'prototype_id': 'AB2C6_3507_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/Br/Br6RuAg2/xxx_02a-00_agm2000131435',
'formula': 'Ag2RuBr6',
'elements': ['Ag', 'Ru', 'Br'],
'spg': 162,
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'decomposition': ' Ag2RuBr6 ',
'id': 'agm2000131435',
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{'mat_id': 'agm2000131975',
'prototype_id': 'AB2C6_3507_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/Cl/Cl6RuAg2/xxx_02a-00_agm2000131975',
'formula': 'Ag2RuCl6',
'elements': ['Ag', 'Ru', 'Cl'],
'spg': 162,
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'decomposition': ' Ag2RuCl6 ',
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'elements': ['Ag', 'Ag', 'Ru', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl'],
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{'mat_id': 'agm2000132423',
'prototype_id': 'AB2C6_3507_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/F/F6RuAg2/xxx_02a-00_agm2000132423',
'formula': 'Ag2RuF6',
'elements': ['Ag', 'Ru', 'F'],
'spg': 162,
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'decomposition': ' Ag2RuF6 ',
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{'mat_id': 'agm2000133594',
'prototype_id': 'AB2C6_3507_spg162',
'location': 'runs_ml_1/ternaries/AB2C6/Ru/RuAg2I6/xxx_02a-00_agm2000133594',
'formula': 'Ag2RuI6',
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'spg': 162,
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'decomposition': ' RuI3 I AgI ',
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{'mat_id': 'agm2000100670',
'prototype_id': 'AB2C3_3824_spg26',
'location': 'runs_3/spg29/Se/Se3RuAg2/xxx_02a-00_agm2000100670',
'formula': 'Ag2RuSe3',
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'spg': 26,
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'decomposition': ' Ag2Se RuSe2 ',
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{'mat_id': 'agm2000108526',
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'location': 'runs_3/spg34/Se/Se3RuAg2/xxx_02a-00_agm2000108526',
'formula': 'Ag2RuSe3',
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'spg': 38,
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'decomposition': ' Ag2Se RuSe2 ',
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{'mat_id': 'agm2000093194',
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'location': 'runs_3/spg13/Se/Se3RuAg2/xxx_02a-00_agm2000093194',
'formula': 'Ag2RuSe3',
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'decomposition': ' Ag2Se RuSe2 ',
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{'mat_id': 'agm2000032143',
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'location': 'runs_2/spg36/S/SAg2/xxx_02a-00_agm2000032143',
'formula': 'Ag2S',
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'decomposition': ' Ag2S ',
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{'mat_id': 'agm2000011881',
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'decomposition': ' Ag2S ',
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{'mat_id': 'agm2000022979',
'prototype_id': 'AB2_5239_spg57',
'location': 'runs_2/spg21/S/SAg2/xxx_02a-00_agm2000022979',
'formula': 'Ag2S',
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'stress': [[1.2767124, 1e-08, 0.0],
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'decomposition': ' Ag2S ',
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'elements': ['Ag',
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'angles': [90.0, 90.0, 90.0],
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'props': ['', '', '', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000035806',
'prototype_id': 'AB2_5451_spg26',
'location': 'runs_2/spg43/S/SAg2/xxx_02a-00_agm2000035806',
'formula': 'Ag2S',
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{'mat_id': 'agm2000047945',
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[0.65282941, 0.75058523, 0.43381000000000003],
[0.3566252, 0.05528544, 0.61636287],
[0.44424187, 0.74969754, 0.63546164],
[0.05563866, 0.75032005, 0.36457105],
[0.14321542, 0.44471793, 0.3836498],
[0.051092450000000005, 0.44391624, 0.61633833],
[0.4488352, 0.05603726, 0.38367713000000003]],
'elements': ['Ag', 'Ag', 'Ag', 'Ag', 'S', 'S', 'S', 'S', 'S', 'S'],
'abc': [5.172014, 5.903037, 20.57304],
'angles': [90.0, 90.0, 115.9882],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000047787',
'prototype_id': 'A2B3_2763_spg1',
'location': 'runs_2/spg70/S/S3Ag2/xxx_02a-00_agm2000047787',
'formula': 'Ag2S3',
'elements': ['S', 'Ag'],
'spg': 1,
'nsites': 10,
'stress': [[0.66876066, 0.020049960000000002, 0.00291802],
[0.02005007, 0.65954363, 0.01035408],
[0.00291812, 0.01035411, -0.14636381]],
'energy_total': -34.96449488,
'total_mag': 0.0,
'band_gap_ind': 0.7814,
'band_gap_dir': 0.9793000000000001,
'dos_ef': -0.133583,
'energy_corrected': -38.945255,
'e_above_hull': 0.09943846,
'e_form': -0.27755663,
'e_phase_separation': 0.09943846,
'decomposition': ' Ag2S AgS4 ',
'id': 'agm2000047787',
'atoms': {'lattice_mat': [[5.57383982, 0.37305091, 0.0],
[-0.27509675, 11.24129457, 0.0],
[0.0, 0.0, 17.00524037]],
'coords': [[0.79219207, 0.92068095, 0.52947824],
[0.9588839, 0.7131811100000001, 0.55024748],
[0.34107511, 0.31888713, 0.55621625],
[0.21333912, 0.68958473, 0.46714821],
[0.54140909, 0.38729212, 0.46186237],
[0.9892825999999999, 0.9800329600000001, 0.43829728],
[0.39273338, 0.89472686, 0.47691417],
[0.93952547, 0.36712121000000003, 0.51273971],
[0.62906413, 0.58963451, 0.50867124],
[0.20249512, 0.13885843, 0.49842506000000003]],
'elements': ['S', 'S', 'S', 'S', 'S', 'S', 'Ag', 'Ag', 'Ag', 'Ag'],
'abc': [5.58631, 11.244656, 17.00524],
'angles': [90.0, 90.0, 87.5729],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000035754',
'prototype_id': 'A2B3_2044_spg54',
'location': 'runs_2/spg43/S/S3Ag2/xxx_02a-00_agm2000035754',
'formula': 'Ag2S3',
'elements': ['Ag', 'S'],
'spg': 54,
'nsites': 20,
'stress': [[1.0964924, -5e-08, 0.0],
[-5e-08, 0.9650196999999999, 0.0],
[0.0, 0.0, -0.37161353]],
'energy_total': -69.92340554,
'total_mag': 0.0,
'band_gap_ind': 0.5226000000000001,
'band_gap_dir': 0.5226000000000001,
'dos_ef': -0.222302,
'energy_corrected': -77.884926,
'e_above_hull': 0.09971767000000001,
'e_form': -0.2772774,
'e_phase_separation': 0.09971767000000001,
'decomposition': ' Ag2S AgS4 ',
'id': 'agm2000035754',
'atoms': {'lattice_mat': [[6.6897079900000005, 3.0000000000000004e-08, 0.0],
[-5.5e-07, 9.83667759, 0.0],
[0.0, 0.0, 21.28379677]],
'coords': [[0.76318485, 0.24999996, 0.50000001],
[0.73681471, 0.75000003, 0.50000002],
[0.23681274, 0.74999995, 0.49999999],
[0.26318423, 0.25000003, 0.5],
[0.99999993, 2.2e-07, 0.4999993],
[0.99999995, 0.49999988, 0.50000073],
[0.49999977, 0.9999995700000001, 0.50000042],
[0.49999976, 0.50000037, 0.49999957],
[0.58642161, 0.63281347, 0.5926861800000001],
[0.58642161, 0.86718651, 0.40731382],
[0.91357686, 0.36718672, 0.59268714],
[0.91357687, 0.1328133, 0.40731284],
[0.41357551000000004, 0.36718653, 0.40731339],
[0.41357552000000003, 0.13281347, 0.59268661],
[0.08641419, 0.63280993, 0.40731272],
[0.08641418000000001, 0.86719007, 0.59268728],
[0.25000434, 0.99999761, 0.64761926],
[0.25000435, 0.50000238, 0.35238073000000003],
[0.74999951, 0.99999936, 0.35238106],
[0.74999952, 0.50000064, 0.64761894]],
'elements': ['Ag',
'Ag',
'Ag',
'Ag',
'Ag',
'Ag',
'Ag',
'Ag',
'S',
'S',
'S',
'S',
'S',
'S',
'S',
'S',
'S',
'S',
'S',
'S'],
'abc': [6.68971, 9.83668, 21.2838],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['',
'',
'',
'',
'',
'',
'',
'',
'',
'',
'',
'',
'',
'',
'',
'',
'',
'',
'',
'']}},
{'mat_id': 'agm2000014960',
'prototype_id': 'A2B3_1601_spg17',
'location': 'runs_2/spg15/S/S3Ag2/xxx_02a-00_agm2000014960',
'formula': 'Ag2S3',
'elements': ['S', 'Ag'],
'spg': 11,
'nsites': 10,
'stress': [[1.0170184, 0.00709059, -0.00129754],
[0.00709057, 1.135526, 0.09632473],
[-0.00129735, 0.09632461, -0.22909577]],
'energy_total': -34.9165737,
'total_mag': 0.0,
'band_gap_ind': 0.6845,
'band_gap_dir': 0.7826000000000001,
'dos_ef': -0.1427303,
'energy_corrected': -38.897335,
'e_above_hull': 0.104230575,
'e_form': -0.27276449999999997,
'e_phase_separation': 0.104230575,
'decomposition': ' Ag2S AgS4 ',
'id': 'agm2000014960',
'atoms': {'lattice_mat': [[6.98131725, 0.02199357, 0.0],
[0.00936096, 4.63666593, 0.0],
[0.0, 0.0, 21.10285697]],
'coords': [[0.49341202, 0.1656773, 0.5887732],
[0.9931659500000001, 0.80553901, 0.41125105],
[0.5065828, 0.80799392, 0.41091048],
[0.00676062, 0.16809879, 0.58904974],
[0.25039542, 0.18503019999999998, 0.6446052],
[0.7501931, 0.78869182, 0.35540943],
[0.96665557, 0.66934254, 0.55293023],
[0.46627983, 0.30726899999999996, 0.44675309],
[0.03306931, 0.30426746, 0.44739881000000004],
[0.53347366, 0.6664117900000001, 0.55291877]],
'elements': ['S', 'S', 'S', 'S', 'S', 'S', 'Ag', 'Ag', 'Ag', 'Ag'],
'abc': [6.981355, 4.636679, 21.10286],
'angles': [90.0, 90.0, 89.7039],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000029010',
'prototype_id': 'A2B3_2367_spg3',
'location': 'runs_2/spg31/S/S3Ag2/xxx_02a-00_agm2000029010',
'formula': 'Ag2S3',
'elements': ['Ag', 'S'],
'spg': 3,
'nsites': 10,
'stress': [[0.8546903, 0.05607338, 0.00012786],
[0.056073410000000004, 1.1307559, -0.00347597],
[0.00012786, -0.00347597, -0.24643199999999998]],
'energy_total': -34.89353193,
'total_mag': 0.0,
'band_gap_ind': 0.0,
'band_gap_dir': 0.1383,
'dos_ef': 3.2052224,
'energy_corrected': -38.87429,
'e_above_hull': 0.10653475,
'e_form': -0.27046034,
'e_phase_separation': 0.10653475,
'decomposition': ' Ag2S AgS4 ',
'id': 'agm2000029010',
'atoms': {'lattice_mat': [[6.07217918, 0.64583767, 0.0],
[0.45075403, 5.56565321, 0.0],
[0.0, 0.0, 19.74160979]],
'coords': [[0.24970729, 0.01408436, 0.61181891],
[0.75009949, 0.01376203, 0.37633036000000003],
[0.99918063, 0.51064698, 0.49550968],
[0.50068274, 0.51729124, 0.49554018],
[0.39601899999999995, 0.58561638, 0.61575625],
[0.59989584, 0.44916885, 0.37561889],
[0.89993939, 0.57840993, 0.3755727],
[0.10371542, 0.44268488, 0.61575584],
[0.9184885700000001, 0.99421733, 0.51886526],
[0.58228164, 0.03423802, 0.51923192]],
'elements': ['Ag', 'Ag', 'Ag', 'Ag', 'S', 'S', 'S', 'S', 'S', 'S'],
'abc': [6.106429, 5.583873, 19.74161],
'angles': [90.0, 90.0, 79.2987],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '']}},
{'mat_id': 'agm2000040812',
'prototype_id': 'A2B3_2054_spg7',
'location': 'runs_2/spg56/S/S3Ag2/xxx_02a-00_agm2000040812',
'formula': 'Ag2S3',
'elements': ['Ag', 'S'],
'spg': 7,
'nsites': 20,
'stress': [[0.72433674, 0.00085652, -0.01128709],
[0.00085654, 0.66675216, -0.00245742],
[-0.01128708, -0.00245742, -0.18480422]],
'energy_total': -69.72253747,
'total_mag': 0.0,
'band_gap_ind': 1.5571000000000002,
'band_gap_dir': 1.5857,
'dos_ef': -2.7300000000000003e-05,
'energy_corrected': -77.68406,
'e_above_hull': 0.109761074,
'e_form': -0.26723399999999997,
'e_phase_separation': 0.109761074,
'decomposition': ' Ag2S AgS4 ',
'id': 'agm2000040812',
'atoms': {'lattice_mat': [[11.24946674, -0.00604786, 0.0],
[-0.00369007, 9.42850115, 0.0],
[0.0, 0.0, 18.33979037]],
'coords': [[0.90224656, 0.04019288, 0.51490516],
[0.10227792000000001, 0.6754224999999999, 0.4664732],
[0.85583142, 0.71273005, 0.49377818],
[0.14525128, 0.97143468, 0.47208264],
[0.4022076, 0.45874064000000003, 0.51557187],
[0.60231095, 0.8245736, 0.46762758],
[0.35538483, 0.78806865, 0.49364695000000003],
[0.64522102, 0.52893337, 0.47376947],
[0.67813029, 0.0143345, 0.54292232],
[0.32356476, 0.03506119, 0.53587886],
[0.91924132, 0.38401213, 0.45092509999999997],
[0.01744814, 0.2140298, 0.59710069],
[0.17771053, 0.4858765, 0.54194536],
[0.82406345, 0.46642221, 0.53722546],
[0.42098901, 0.11614739, 0.45018753],
[0.51610488, 0.28438314, 0.59771379],
[0.58166599, 0.19433385, 0.50833006],
[0.08094061, 0.30574248, 0.50756994],
[0.97459661, 0.86646807, 0.41560755],
[0.4748128, 0.63309234, 0.41673828]],
'elements': ['Ag',
'Ag',
'Ag',
'Ag',
'Ag',
'Ag',
'Ag',
'Ag',
'S',
'S',
'S',
'S',
'S',
'S',
'S',
'S',
'S',
'S',
'S',
'S'],
'abc': [11.249472, 9.428501, 18.33979],
'angles': [90.0, 90.0, 90.0532],
'cartesian': False,
'props': ['',
'',
'',
'',
'',
'',
'',
'',
'',
'',
'',
'',
'',
'',
'',
'',
'',
'',
'',
'']}},
{'mat_id': 'agm2000007703',
'prototype_id': 'A2B3_1229_spg1',
'location': 'runs_2/spg08/S/S3Ag2/xxx_02a-00_agm2000007703',
'formula': 'Ag2S3',
'elements': ['S', 'Ag'],
'spg': 1,
'nsites': 5,
'stress': [[0.7589167, 0.04043912, 0.01550727],
[0.04043911, 0.7117082, 0.0082],
[0.01550729, 0.00820003, -0.14889339999999998]],
'energy_total': -17.37952659,
'total_mag': -1.3e-06,
'band_gap_ind': 1.4934,
'band_gap_dir': 1.9053,
'dos_ef': 0.0,
'energy_corrected': -19.369907,
'e_above_hull': 0.11998263,
'e_form': -0.25701246,
'e_phase_separation': 0.11998263,
'decomposition': ' Ag2S AgS4 ',
'id': 'agm2000007703',
'atoms': {'lattice_mat': [[5.46345041, 0.0, 0.0],
[-2.6989110800000002, 5.14556747, 0.0],
[0.0, 0.0, 17.26444193]],
'coords': [[0.08948934, 0.07405972, 0.55527771],
[0.25327377, 0.55662996, 0.42411553],
[0.06670141, 0.42147517, 0.5296518],
[0.56575251, 0.22438607, 0.51520233],
[0.70842668, 0.78805343, 0.47575264]],
'elements': ['S', 'S', 'S', 'Ag', 'Ag'],
'abc': [5.46345, 5.810422, 17.26444],
'angles': [90.0, 90.0, 117.6775],
'cartesian': False,
'props': ['', '', '', '', '']}},
{'mat_id': 'agm2000009028',
'prototype_id': 'A2B3_1262_spg5',
'location': 'runs_2/spg10/S/S3Ag2/xxx_02a-00_agm2000009028',
'formula': 'Ag2S3',
'elements': ['S', 'Ag'],
'spg': 5,
'nsites': 10,
'stress': [[0.7670946, 0.0, 0.0],
[0.0, 0.8001665, 0.00970789],
[0.0, 0.00970802, -0.17563637]],
'energy_total': -34.75072802,
'total_mag': 6e-07,
'band_gap_ind': 1.596,
'band_gap_dir': 1.6107,
'dos_ef': 0.0,
'energy_corrected': -38.731487,
'e_above_hull': 0.12081514,
'e_form': -0.25617993,
'e_phase_separation': 0.12081514,
'decomposition': ' Ag2S AgS4 ',
'id': 'agm2000009028',
'atoms': {'lattice_mat': [[4.7883653299999995, 0.0, 0.0],
[0.0, 10.65799932, 0.0],
[0.0, 0.0, 17.47678055]],
'coords': [[0.72586634, 0.25442334, 0.42914107],
[0.72586634, 0.46352808, 0.57085942],
[0.22586634, 0.75442334, 0.42914107],
[0.22586634, 0.96352808, 0.57085942],
[0.49289876, 0.85897578, 0.50000004],
[0.99289876, 0.35897578, 0.50000004],
[0.87587778, 0.67451254, 0.5252410200000001],
[0.87587778, 0.04343921, 0.47475846],
[0.37587778, 0.17451254, 0.5252410200000001],
[0.37587778, 0.5434392100000001, 0.47475846]],
'elements': ['S', 'S', 'S', 'S', 'S', 'S', 'Ag', 'Ag', 'Ag', 'Ag'],
'abc': [4.78837, 10.658, 17.47678],
'angles': [90.0, 90.0, 90.0],
'cartesian': False,
'props': ['', '', '', '', '', '', '', '', '', '']}},
...]
Loading and Cleaning the Dataset¶
Next, we load the dataset from a JSON file, convert it to a Pandas DataFrame, and perform some cleaning. Specifically, we replace any rename the id
column to id_original
.
This cleaning is necessary for ParquetDB because id
is a reserved keyword in ParquetDB.
[3]:
# Define the storage directory for the dataset
store_dir = os.path.join(config.data_dir, 'external', 'Jarvis', 'alex_pbe_2d_all')
os.makedirs(store_dir, exist_ok=True)
# Check if the dataset is already downloaded
json_files = glob(os.path.join(store_dir, '*.json'))
if len(json_files) == 0:
print("No dataset found, downloading...")
d = download_jarvis_dataset('alex_pbe_2d_all', store_dir) # Download the dataset
print("Loading dataset...")
json_files = glob(os.path.join(store_dir, '*.json'))
with open(json_files[0], 'r') as f:
d = json.load(f)
# Convert the dataset to a Pandas DataFrame
print("Converting to pandas DataFrame and cleaning dataset...")
df = pd.DataFrame(d)
df = pd.DataFrame(d).drop(columns=['id'])
print("Data cleaning complete.")
Loading dataset...
Converting to pandas DataFrame and cleaning dataset...
Data cleaning complete.
Creating the Parquet Database¶
Now we create a ParquetDB database using the cleaned DataFrame. If a database with the same dataset name already exists, we drop it and create a new one. After creation, we print the schema of the database.
[4]:
print("Creating ParquetDB database...")
db_path = os.path.join(data_dir, 'external', 'Jarvis', 'alex_pbe_2d_all', "alex_pbe_2d_all")
db = ParquetDB(db_path=db_path)
db.create(df)
print("Database created successfully.")
print(db)
# Free up memory by deleting the DataFrame and dataset dictionary
del df
del d
Creating ParquetDB database...
Database created successfully.
============================================================
PARQUETDB SUMMARY
============================================================
Database path: Z:\data\parquetdb\data\external\Jarvis\alex_pbe_2d_all\alex_pbe_2d_all
• Number of columns: 26
• Number of rows: 137833
• Number of files: 2
• Number of rows per file: [100000, 37833]
• Number of row groups per file: [4, 2]
• Serialized metadata size per file: [16010, 10102] Bytes
############################################################
METADATA
############################################################
############################################################
COLUMN DETAILS
############################################################
• Columns:
- atoms.abc
- e_above_hull
- e_phase_separation
- energy_total
- prototype_id
- atoms.cartesian
- atoms.coords
- band_gap_dir
- spg
- atoms.angles
- atoms.lattice_mat
- dos_ef
- stress
- e_form
- atoms.props
- elements
- band_gap_ind
- total_mag
- id
- decomposition
- atoms.elements
- formula
- nsites
- energy_corrected
- location
- mat_id
Reading the Full Table¶
In this step, we perform a full table read from the database.
[5]:
print("\nFull Table Read Example")
time.sleep(0.5)
print(f"Total allocated bytes before reading: {pa.total_allocated_bytes() / 10**6:.2f} MB")
table = db.read(rebuild_nested_struct=True)
df = table.to_pandas()
print(df.head())
print(
f"Total allocated bytes: after reading: {pa.total_allocated_bytes() / 10**6} MB"
)
atoms = table["atoms"].combine_chunks()
print(f"length of the atoms column: {len(atoms)}")
# Clean up memory
del table
del atoms
Full Table Read Example
Total allocated bytes before reading: 0.00 MB
atoms band_gap_dir \
0 {'abc': [4.44185, 11.77306, 19.91646], 'angles... 0.2027
1 {'abc': [3.93099, 3.930946, 20.08399], 'angles... 0.0011
2 {'abc': [5.38678, 5.38813, 18.80744], 'angles'... 0.0797
3 {'abc': [3.89092, 3.63794, 18.06683], 'angles'... 0.0109
4 {'abc': [6.55327, 6.55326, 18.13361], 'angles'... 0.0000
band_gap_ind decomposition dos_ef e_above_hull e_form \
0 0.0 Ag AcI3 3.112843 0.220186 -1.175281
1 0.0 AcBr3 Ac 4.532409 0.618454 -0.301422
2 0.0 AcBr3 Ac 2.048703 0.342703 -1.313074
3 0.0 AcC2 Ac 4.625039 0.742794 0.705156
4 0.0 Ac Ce 17.918055 0.655722 0.655722
e_phase_separation elements energy_corrected energy_total formula \
0 0.220186 [Ac, Ag, I] -30.946411 -30.946412 Ac2AgI6
1 0.618454 [Ac, Br] -10.794016 -10.794016 Ac2Br
2 0.342703 [Ac, Br] -19.800873 -19.800873 Ac2Br3
3 0.742794 [Ac, C] -15.325287 -15.325286 Ac2C
4 0.655722 [Ac, Ce] -24.367160 -24.367160 Ac2Ce
id location mat_id \
0 0 runs_ml_1/ternaries/AB2C6/Ag/AgI6Ac2/xxx_02a-0... agm2000131056
1 1 runs_ml_1/binaries/AB2/Br/BrAc2/xxx_02a-00_agm... agm2000123367
2 2 runs_ml_1/binaries/A2B3/Br/Br3Ac2/xxx_02a-00_a... agm2000112029
3 3 runs_ml_1/binaries/AB2/C/CAc2/xxx_02a-00_agm20... agm2000123463
4 4 runs_ml_1/binaries/AB2/Ce/CeAc2/xxx_02a-00_agm... agm2000123567
nsites prototype_id spg \
0 9 AB2C6_3520_spg12 12
1 3 AB2_4004_spg164 164
2 5 A2B3_1185_spg10 99
3 3 AB2_3938_spg123 10
4 6 AB2_3717_spg183 157
stress total_mag
0 [0.20906292, 0.0, 0.0, 0.0, 0.18665859, 0.0033... 0.713010
1 [0.13133459, -0.00600918, -0.00539449, -0.0060... 1.375141
2 [0.15897895, 0.0, 0.0, 0.0, 0.13600221, 0.0, 0... 0.975458
3 [-0.008109120000000001, 0.0, -0.03999519, 0.0,... 0.014055
4 [0.38619378, 0.0, 0.0, 0.0, 0.38619378, 0.0, 0... 2.394776
Total allocated bytes: after reading: 132.647104 MB
length of the atoms column: 137833
Plotting the Direct Bandgap of the dataset¶
[6]:
table = db.read(columns=['band_gap_dir'])
print(table.shape)
import matplotlib.pyplot as plt
# Convert to numpy array and remove any None/null values
seebeck_values = table['band_gap_dir'].to_numpy()
seebeck_values = seebeck_values[~pd.isnull(seebeck_values)]
plt.figure(figsize=(10, 6))
plt.hist(seebeck_values, bins=50, edgecolor='black')
plt.xlabel('Direct Bandgap (eV)')
plt.ylabel('Frequency')
plt.title('Distribution of Direct Bandgap Values')
plt.grid(True, alpha=0.3)
plt.show()
# Clean up memory
del table
del seebeck_values
(137833, 1)
