ParquetDB with the Jarvis Dataset DFT_3D

This tutorial demonstrates how to use the ParquetDB package to create, manage, and query a dataset from the Jarvis project (specifically the dft_3d 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', 'dft_3d')
download_jarvis_dataset('dft_3d', store_dir)
Obtaining 3D dataset 76k ...
Reference:https://www.nature.com/articles/s41524-020-00440-1
Other versions:https://doi.org/10.6084/m9.figshare.6815699
Loading the zipfile...
Loading completed.
[2]:
[{'jid': 'JVASP-90856',
  'spg_number': '129',
  'spg_symbol': 'P4/nmm',
  'formula': 'TiCuSiAs',
  'formation_energy_peratom': -0.42762,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.0,
  'atoms': {'lattice_mat': [[3.566933224304235, 0.0, -0.0],
    [0.0, 3.566933224304235, -0.0],
    [-0.0, -0.0, 9.397075454186664]],
   'coords': [[2.6751975000000003, 2.6751975000000003, 7.376101754328542],
    [0.8917325, 0.8917325, 2.0209782456714573],
    [0.8917325, 2.6751975000000003, 4.69854],
    [2.6751975000000003, 0.8917325, 4.69854],
    [0.8917325, 2.6751975000000003, 0.0],
    [2.6751975000000003, 0.8917325, 0.0],
    [2.6751975000000003, 2.6751975000000003, 2.8894795605846353],
    [0.8917325, 0.8917325, 6.507600439415366]],
   'elements': ['Ti', 'Ti', 'Cu', 'Cu', 'Si', 'Si', 'As', 'As'],
   'abc': [3.56693, 3.56693, 9.39708],
   'angles': [90.0, 90.0, 90.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '', '', '']},
  'slme': 'na',
  'magmom_oszicar': 0.0,
  'spillage': 'na',
  'elastic_tensor': 'na',
  'effective_masses_300K': {'p': 'na', 'n': 'na'},
  'kpoint_length_unit': 60,
  'maxdiff_mesh': 'na',
  'maxdiff_bz': 'na',
  'encut': 650,
  'optb88vdw_total_energy': -3.37474,
  'epsx': 76.23,
  'epsy': 76.23,
  'epsz': 54.0402,
  'mepsx': 'na',
  'mepsy': 'na',
  'mepsz': 'na',
  'modes': 'na',
  'magmom_outcar': 0.0,
  'max_efg': 'na',
  'avg_elec_mass': 'na',
  'avg_hole_mass': 'na',
  'icsd': '',
  'dfpt_piezo_max_eij': 'na',
  'dfpt_piezo_max_dij': 'na',
  'dfpt_piezo_max_dielectric': 'na',
  'dfpt_piezo_max_dielectric_electronic': 'na',
  'dfpt_piezo_max_dielectric_ionic': 'na',
  'max_ir_mode': 'na',
  'min_ir_mode': 'na',
  'n-Seebeck': 'na',
  'p-Seebeck': 'na',
  'n-powerfact': 'na',
  'p-powerfact': 'na',
  'ncond': 'na',
  'pcond': 'na',
  'nkappa': 'na',
  'pkappa': 'na',
  'ehull': 0.0423,
  'Tc_supercon': 'na',
  'dimensionality': '3D-bulk',
  'efg': [],
  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90856.xml target='_blank' >JVASP-90856</a>",
  'typ': 'bulk',
  'exfoliation_energy': 'na',
  'spg': '129',
  'crys': 'tetragonal',
  'density': 5.956,
  'poisson': 'na',
  'raw_files': [],
  'nat': 8,
  'bulk_modulus_kv': 'na',
  'shear_modulus_gv': 'na',
  'mbj_bandgap': 'na',
  'hse_gap': 'na',
  'reference': 'mp-1080455',
  'search': '-As-Cu-Si-Ti'},
 {'jid': 'JVASP-86097',
  'spg_number': '221',
  'spg_symbol': 'Pm-3m',
  'formula': 'DyB6',
  'formation_energy_peratom': -0.41596,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.0,
  'atoms': {'lattice_mat': [[4.089078911208881, 0.0, 0.0],
    [-0.0, 4.089078911208881, -0.0],
    [0.0, -0.0, 4.089078911208881]],
   'coords': [[0.0, 0.0, 0.0],
    [0.8121488741123271, 2.04454, 2.04454],
    [2.04454, 3.276931125887674, 2.04454],
    [2.04454, 0.8121488741123271, 2.04454],
    [3.276931125887674, 2.04454, 2.04454],
    [2.04454, 2.04454, 0.8121488741123271],
    [2.04454, 2.04454, 3.276931125887674]],
   'elements': ['Dy', 'B', 'B', 'B', 'B', 'B', 'B'],
   'abc': [4.08908, 4.08908, 4.08908],
   'angles': [90.0, 90.0, 90.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '', '']},
  'slme': 'na',
  'magmom_oszicar': 0.0,
  'spillage': 'na',
  'elastic_tensor': 'na',
  'effective_masses_300K': {'p': 'na', 'n': 'na'},
  'kpoint_length_unit': 65,
  'maxdiff_mesh': 'na',
  'maxdiff_bz': 'na',
  'encut': 1000,
  'optb88vdw_total_energy': -5.79186,
  'epsx': 140.9742,
  'epsy': 140.9742,
  'epsz': 140.9742,
  'mepsx': 'na',
  'mepsy': 'na',
  'mepsz': 'na',
  'modes': 'na',
  'magmom_outcar': 0.0,
  'max_efg': 'na',
  'avg_elec_mass': 'na',
  'avg_hole_mass': 'na',
  'icsd': '613601,613595,150623',
  'dfpt_piezo_max_eij': 'na',
  'dfpt_piezo_max_dij': 'na',
  'dfpt_piezo_max_dielectric': 'na',
  'dfpt_piezo_max_dielectric_electronic': 'na',
  'dfpt_piezo_max_dielectric_ionic': 'na',
  'max_ir_mode': 'na',
  'min_ir_mode': 'na',
  'n-Seebeck': 'na',
  'p-Seebeck': 'na',
  'n-powerfact': 'na',
  'p-powerfact': 'na',
  'ncond': 'na',
  'pcond': 'na',
  'nkappa': 'na',
  'pkappa': 'na',
  'ehull': 0.0456,
  'Tc_supercon': 'na',
  'dimensionality': '3D-bulk',
  'efg': [],
  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86097.xml target='_blank' >JVASP-86097</a>",
  'typ': 'bulk',
  'exfoliation_energy': 'na',
  'spg': '221',
  'crys': 'cubic',
  'density': 5.522,
  'poisson': 'na',
  'raw_files': ['OPT-LOPTICS,JVASP-86097.zip,https://ndownloader.figshare.com/files/25258037',
   'OPT-Bandst,JVASP-86097.zip,https://ndownloader.figshare.com/files/24011081',
   'DFT-SCF,JVASP-86097.zip,https://ndownloader.figshare.com/files/23566679'],
  'nat': 7,
  'bulk_modulus_kv': 'na',
  'shear_modulus_gv': 'na',
  'mbj_bandgap': 'na',
  'hse_gap': 'na',
  'reference': 'mp-568319',
  'search': '-B-Dy'},
 {'jid': 'JVASP-64906',
  'spg_number': '119',
  'spg_symbol': 'I-4m2',
  'formula': 'Be2OsRu',
  'formation_energy_peratom': 0.04847,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.0,
  'atoms': {'lattice_mat': [[-1.833590720595598,
     1.833590720595598,
     3.4849681632445244],
    [1.833590720595598, -1.833590720595598, 3.4849681632445244],
    [1.833590720595598, 1.833590720595598, -3.4849681632445244]],
   'coords': [[0.0, 0.0, 0.0],
    [1.83359, 0.0, 1.742485],
    [0.0, 0.0, 3.48497],
    [0.0, 1.83359, 1.742485]],
   'elements': ['Be', 'Be', 'Os', 'Ru'],
   'abc': [4.34386, 4.34386, 4.34386],
   'angles': [130.0642, 130.0642, 73.3042],
   'cartesian': True,
   'props': ['', '', '', '']},
  'slme': 'na',
  'magmom_oszicar': 0.0,
  'spillage': 'na',
  'elastic_tensor': 'na',
  'effective_masses_300K': {'p': 'na', 'n': 'na'},
  'kpoint_length_unit': 60,
  'maxdiff_mesh': 'na',
  'maxdiff_bz': 'na',
  'encut': 1100,
  'optb88vdw_total_energy': -4.65924,
  'epsx': 215.4488,
  'epsy': 215.4488,
  'epsz': 159.4368,
  'mepsx': 'na',
  'mepsy': 'na',
  'mepsz': 'na',
  'modes': 'na',
  'magmom_outcar': 0.0,
  'max_efg': 23.94,
  'avg_elec_mass': 'na',
  'avg_hole_mass': 'na',
  'icsd': '',
  'dfpt_piezo_max_eij': 'na',
  'dfpt_piezo_max_dij': 'na',
  'dfpt_piezo_max_dielectric': 'na',
  'dfpt_piezo_max_dielectric_electronic': 'na',
  'dfpt_piezo_max_dielectric_ionic': 'na',
  'max_ir_mode': 'na',
  'min_ir_mode': 'na',
  'n-Seebeck': 'na',
  'p-Seebeck': 'na',
  'n-powerfact': 'na',
  'p-powerfact': 'na',
  'ncond': 'na',
  'pcond': 'na',
  'nkappa': 'na',
  'pkappa': 'na',
  'ehull': 0.3183,
  'Tc_supercon': 'na',
  'dimensionality': 'intercalated ion',
  'efg': [['Be',
    'a',
    '-1.504',
    '0.001',
    '0.001',
    '0.001',
    '-1.504',
    '0.001',
    '0.001',
    '0.001',
    '3.009'],
   ['Be',
    'd',
    '-0.62',
    '0.001',
    '0.001',
    '0.001',
    '-0.62',
    '0.001',
    '0.001',
    '0.001',
    '1.239'],
   ['Os',
    'b',
    '11.97',
    '-0.0',
    '0.0',
    '-0.0',
    '11.97',
    '0.0',
    '0.0',
    '0.0',
    '-23.94'],
   ['Ru',
    'c',
    '6.036',
    '0.0',
    '0.0',
    '0.0',
    '6.036',
    '0.0',
    '0.0',
    '0.0',
    '-12.071']],
  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64906.xml target='_blank' >JVASP-64906</a>",
  'typ': 'bulk',
  'exfoliation_energy': 'na',
  'spg': '119',
  'crys': 'tetragonal',
  'density': 10.96,
  'poisson': 'na',
  'raw_files': ['OPT-LOPTICS,JVASP-64906.zip,https://ndownloader.figshare.com/files/24863975',
   'OPT-Bandst,JVASP-64906.zip,https://ndownloader.figshare.com/files/23975597',
   'DFT-SCF,JVASP-64906.zip,https://ndownloader.figshare.com/files/23489243'],
  'nat': 4,
  'bulk_modulus_kv': 'na',
  'shear_modulus_gv': 'na',
  'mbj_bandgap': 'na',
  'hse_gap': 'na',
  'reference': 'auid-3eaf68dd483bf4f4',
  'search': '-Be-Os-Ru'},
 {'jid': 'JVASP-98225',
  'spg_number': '14',
  'spg_symbol': 'P2_1/c',
  'formula': 'KBi',
  'formation_energy_peratom': -0.4414,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.472,
  'atoms': {'lattice_mat': [[7.2963518353359165, 0.0, 0.0],
    [0.0, 12.357041682775112, -5.2845586858227165],
    [0.0, -0.0387593429993432, 14.224638121809875]],
   'coords': [[0.915242849989437, 6.855852122669934, 9.072691488805011],
    [4.624926092686879, 4.410242674901673, 10.692815115124906],
    [6.319598907313122, 10.588762674901673, 8.050535115124907],
    [2.6714239073131205, 7.908037325098326, -1.7527351151248998],
    [2.160203276580653, 0.46740047015408986, 5.445837057504562],
    [5.808378276580651, 5.672359529845909, 6.136522942495441],
    [5.136146723419349, 11.850879529845914, 3.4942429424954384],
    [1.4879717234193466, 6.645920470154087, 2.8035570575045634],
    [0.9767510926868789, 1.7295173250983271, 0.8895448848751],
    [4.149189130241182, 3.7835217605140947, 3.289715069117776],
    [6.795335869758818, 9.962041760514095, 0.6474350691177748],
    [3.147160869758816, 8.534758239485901, 5.650364930882219],
    [2.732932150010564, 0.6773321226699319, 11.714971488805013],
    [6.3811071500105605, 5.462427877330069, -0.13261148880500784],
    [4.56341784998944, 11.640947877330065, -2.774891488805006],
    [0.5010141302411835, 2.3562382394859105, 8.292644930882215],
    [2.57977406359738, 10.129401145455988, 8.824521146549861],
    [6.227949063597383, 8.367398854544012, -2.5267211465498614],
    [2.8191403695947996, 4.588088605622105, -0.30548283747092936],
    [6.467315369594803, 1.5516713943778946, 11.887842837470933],
    [4.477209630405198, 7.730191394377894, 9.245562837470933],
    [0.8290346304051991, 10.766608605622105, -2.947762837470929],
    [0.44432405371819356, 3.3442489732904943, 4.068158750100403],
    [3.2038509462818063, 9.5227689732905, 1.4258787501003996],
    [6.852025946281809, 8.974031026709499, 4.871921249899597],
    [2.125497471695336, 4.814663054405411, 6.181902909761823],
    [5.773672471695338, 1.3250969455945911, 5.40045709023818],
    [5.170852528304662, 7.503616945594589, 2.7581770902381804],
    [1.5226775283046639, 10.99318305440541, 3.5396229097618233],
    [1.0684009364026184, 3.950881145455989, 11.46680114654986],
    [4.092499053718192, 2.7955110267095065, 7.514201249899595],
    [4.716575936402617, 2.188878854544011, 0.11555885345013912]],
   'elements': ['K',
    'K',
    'K',
    'K',
    'K',
    'K',
    'K',
    'K',
    'K',
    'K',
    'K',
    'K',
    'K',
    'K',
    'K',
    'K',
    'Bi',
    'Bi',
    'Bi',
    'Bi',
    'Bi',
    'Bi',
    'Bi',
    'Bi',
    'Bi',
    'Bi',
    'Bi',
    'Bi',
    'Bi',
    'Bi',
    'Bi',
    'Bi'],
   'abc': [7.29635, 13.439606, 14.224693],
   'angles': [113.3104, 90.0, 90.0],
   'cartesian': True,
   'props': ['',
    '',
    '',
    '',
    '',
    '',
    '',
    '',
    '',
    '',
    '',
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    '']},
  'slme': 'na',
  'magmom_oszicar': 0.0,
  'spillage': 'na',
  'elastic_tensor': 'na',
  'effective_masses_300K': {'p': 'na', 'n': 'na'},
  'kpoint_length_unit': 40,
  'maxdiff_mesh': 'na',
  'maxdiff_bz': 'na',
  'encut': 500,
  'optb88vdw_total_energy': -0.42496,
  'epsx': 'na',
  'epsy': 'na',
  'epsz': 'na',
  'mepsx': 'na',
  'mepsy': 'na',
  'mepsz': 'na',
  'modes': 'na',
  'magmom_outcar': 0.0,
  'max_efg': 'na',
  'avg_elec_mass': 'na',
  'avg_hole_mass': 'na',
  'icsd': '55065',
  'dfpt_piezo_max_eij': 'na',
  'dfpt_piezo_max_dij': 'na',
  'dfpt_piezo_max_dielectric': 'na',
  'dfpt_piezo_max_dielectric_electronic': 'na',
  'dfpt_piezo_max_dielectric_ionic': 'na',
  'max_ir_mode': 'na',
  'min_ir_mode': 'na',
  'n-Seebeck': 'na',
  'p-Seebeck': 'na',
  'n-powerfact': 'na',
  'p-powerfact': 'na',
  'ncond': 'na',
  'pcond': 'na',
  'nkappa': 'na',
  'pkappa': 'na',
  'ehull': 0.0,
  'Tc_supercon': 'na',
  'dimensionality': 'intercalated ion',
  'efg': [],
  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98225.xml target='_blank' >JVASP-98225</a>",
  'typ': 'bulk',
  'exfoliation_energy': 'na',
  'spg': '14',
  'crys': 'monoclinic',
  'density': 5.145,
  'poisson': 'na',
  'raw_files': [],
  'nat': 32,
  'bulk_modulus_kv': 'na',
  'shear_modulus_gv': 'na',
  'mbj_bandgap': 'na',
  'hse_gap': 'na',
  'reference': 'mp-31104',
  'search': '-Bi-K'},
 {'jid': 'JVASP-10',
  'spg_number': '164',
  'spg_symbol': 'P-3m1',
  'formula': 'VSe2',
  'formation_energy_peratom': -0.71026,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.0,
  'atoms': {'lattice_mat': [[1.6777483798834445,
     -2.9059452409270157,
     -1.1e-15],
    [1.6777483798834438, 2.9059452409270126, -7e-16],
    [-6.5e-15, -8e-16, 6.220805465667012]],
   'coords': [[0.0, 0.0, 0.0],
    [1.67775, -0.9686519372999812, 4.6529213966213625],
    [1.67775, 0.9686519372999813, 1.5678886033786343]],
   'elements': ['V', 'Se', 'Se'],
   'abc': [3.355502, 3.355502, 6.22081],
   'angles': [90.0, 90.0, 120.0],
   'cartesian': True,
   'props': ['', '', '']},
  'slme': 'na',
  'magmom_oszicar': 0.0,
  'spillage': 'na',
  'elastic_tensor': [[136.4, 27.8, 17.5, 0.0, -5.5, 0.0],
   [27.8, 136.4, 17.5, 0.0, 5.5, 0.0],
   [17.5, 17.5, 40.7, 0.0, 0.0, 0.0],
   [0.0, 0.0, 0.0, 54.3, 0.0, -5.5],
   [-5.5, 5.5, 0.0, 0.0, 13.7, 0.0],
   [0.0, 0.0, 0.0, -5.5, 0.0, 13.7]],
  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},
  'kpoint_length_unit': 40,
  'maxdiff_mesh': 'na',
  'maxdiff_bz': 'na',
  'encut': 500,
  'optb88vdw_total_energy': -3.87823,
  'epsx': 47.029,
  'epsy': 47.029,
  'epsz': 28.1625,
  'mepsx': 79.071,
  'mepsy': 78.7247,
  'mepsz': 18.006,
  'modes': [-0.22, -0.1, -0.1, 142.22, 142.22, 192.04, 192.04, 213.17, 335.68],
  'magmom_outcar': 0.0,
  'max_efg': 89.678,
  'avg_elec_mass': 0.0,
  'avg_hole_mass': 0.0,
  'icsd': '86520,652160,652163,652158',
  'dfpt_piezo_max_eij': 0.0,
  'dfpt_piezo_max_dij': 0.0,
  'dfpt_piezo_max_dielectric': 54.202007359999996,
  'dfpt_piezo_max_dielectric_electronic': 44.92431191,
  'dfpt_piezo_max_dielectric_ionic': 9.27769545,
  'max_ir_mode': 342.84,
  'min_ir_mode': 204.14,
  'n-Seebeck': 18.273333333333333,
  'p-Seebeck': 17.486666666666665,
  'n-powerfact': 657.17,
  'p-powerfact': 614.0833333333334,
  'ncond': 2033190.9766666666,
  'pcond': 2045950.9833333334,
  'nkappa': 2798132623333333.0,
  'pkappa': 2811808060000000.0,
  'ehull': 0.0156,
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  'dimensionality': '2D-bulk',
  'efg': [['V',
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 {'jid': 'JVASP-14014',
  'spg_number': '62',
  'spg_symbol': 'Pnma',
  'formula': 'TbMnSi',
  'formation_energy_peratom': -0.45468,
  'func': 'OptB88vdW',
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  'atoms': {'lattice_mat': [[4.157436115454804, -0.0, 0.0],
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    [3.11808, 7.028023679681302, 5.086942071214105],
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    [3.11808, 2.5400918644380797, 3.258901463798613],
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    'Si',
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   'abc': [4.15744, 7.03849, 7.41118],
   'angles': [90.0, 90.0, 90.0],
   'cartesian': True,
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  'kpoint_length_unit': 40,
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  'epsx': 164.13,
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  'epsz': 180.9021,
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 {'jid': 'JVASP-64664',
  'spg_number': '216',
  'spg_symbol': 'F-43m',
  'formula': 'Ba4NaBi',
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 {'jid': 'JVASP-22556',
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 {'jid': 'JVASP-86726',
  'spg_number': '216',
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 {'jid': 'JVASP-28634',
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    [1.6125266666992013, 0.9309797713114704, 9.644053887616348],
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 {'jid': 'JVASP-90532',
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 {'jid': 'JVASP-97799',
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    '-0.0',
    '0.0',
    '44.611',
    '-0.004',
    '-0.0',
    '-0.004',
    '-89.228'],
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    '16.667',
    '0.0',
    '-0.0',
    '0.0',
    '16.668',
    '0.006',
    '-0.0',
    '0.006',
    '-33.336'],
   ['W',
    'a',
    '81.742',
    '-0.0',
    '0.0',
    '-0.0',
    '81.742',
    '0.049',
    '0.0',
    '0.049',
    '-163.484'],
   ['Se',
    'b',
    '37.303',
    '0.0',
    '0.0',
    '0.0',
    '37.295',
    '0.018',
    '0.0',
    '0.018',
    '-74.598'],
   ['S',
    'b',
    '32.006',
    '-0.0',
    '-0.0',
    '-0.0',
    '32.009',
    '0.007',
    '-0.0',
    '0.007',
    '-64.015']],
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  'density': 4.974,
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   'OPT-Bandst,JVASP-28565.zip,https://ndownloader.figshare.com/files/23871320',
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  'reference': 'mp-1026016',
  'search': '-Mo-S-Se-Te-W'},
 {'jid': 'JVASP-86436',
  'spg_number': '148',
  'spg_symbol': 'R-3',
  'formula': 'LiSbF6',
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    [0.0815446486036011, 0.0564034838441564, 5.431247419233112]],
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    [4.294920302236071, 3.791552809147488, 5.907123563408113],
    [4.4690292369473985, 1.1058737960846043, 6.820642504861426],
    [4.041325502758083, 1.6308476346442486, 4.024335548618531],
    [2.1927344972419185, 2.6811723653557515, 7.464554451381473],
    [1.7650307630526032, 3.206146203915397, 4.668247495138576],
    [1.9391396977639295, 0.5204671908525121, 5.581766436591886]],
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   'abc': [5.432153, 5.43215, 5.432155],
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   'props': ['', '', '', '', '', '', '', '']},
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  'kpoint_length_unit': 20,
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  'encut': 1100,
  'optb88vdw_total_energy': -2.85086,
  'epsx': 2.2913,
  'epsy': 2.2912,
  'epsz': 2.2918,
  'mepsx': 'na',
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  'avg_elec_mass': 'na',
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  'icsd': '61272,23924',
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  'dfpt_piezo_max_dielectric_electronic': 'na',
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  'max_ir_mode': 'na',
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  'p-Seebeck': 'na',
  'n-powerfact': 'na',
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  'ncond': 'na',
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  'nkappa': 'na',
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  'ehull': 0.0,
  'Tc_supercon': 'na',
  'dimensionality': 'intercalated ion',
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  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86436.xml target='_blank' >JVASP-86436</a>",
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  'density': 3.997,
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  'reference': 'mp-3980',
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 {'jid': 'JVASP-1372',
  'spg_number': '216',
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  'formula': 'AlAs',
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 {'jid': 'JVASP-14873',
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 {'jid': 'JVASP-28397',
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    '23.749',
    '39.117']],
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 {'jid': 'JVASP-98284',
  'spg_number': '71',
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  'formula': 'Ce2Al16Pt9',
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 {'jid': 'JVASP-98224',
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 {'jid': 'JVASP-98167',
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 {'jid': 'JVASP-64045',
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 {'jid': 'JVASP-63912',
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 {'jid': 'JVASP-64003',
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 {'jid': 'JVASP-64584',
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 {'jid': 'JVASP-64240',
  'spg_number': '216',
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  'formula': 'Ba4HgPb',
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 {'jid': 'JVASP-98088',
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    '-0.0',
    '0.0',
    '-39.683']],
  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-22587.xml target='_blank' >JVASP-22587</a>",
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  'spg': '221',
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  'density': 4.54,
  'poisson': 0.31,
  'raw_files': ['FD-ELAST,JVASP-22587.zip,https://ndownloader.figshare.com/files/23038334',
   'OPT-LOPTICS,JVASP-22587.zip,https://ndownloader.figshare.com/files/24279509',
   'OPT-Bandst,JVASP-22587.zip,https://ndownloader.figshare.com/files/23837297',
   'TBMBJ,JVASP-22587.zip,https://ndownloader.figshare.com/files/23620592',
   'DFT-SCF,JVASP-22587.zip,https://ndownloader.figshare.com/files/23286311'],
  'nat': 5,
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  'hse_gap': 'na',
  'reference': 'mp-556424',
  'search': '-F-Rb-V'},
 {'jid': 'JVASP-89957',
  'spg_number': '139',
  'spg_symbol': 'I4/mmm',
  'formula': 'Sr2Ti2As2OF2',
  'formation_energy_peratom': -2.53538,
  'func': 'OptB88vdW',
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    [-1e-16, 4.053854225871974, 2.3816575e-09],
    [-2.026927606411598, -2.026927606411598, 9.748717142829909]],
   'coords': [[-3.23408598248081e-06,
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     6.305639770345544],
    [2.026923234085982, 2.026923234085982, 3.443080229654457],
    [0.0, 2.026925, 0.0],
    [2.026925, 0.0, 0.0],
    [2.026918900474987, 2.026918900474987, 7.940527733170076],
    [1.0995250134890438e-06, 1.0995250134890438e-06, 1.8081922668299233],
    [2.026925, 2.026925, 0.0],
    [2.0269224999999995, -2.5000000001274003e-06, 4.87436],
    [-2.5000000001274003e-06, 2.0269224999999995, 4.87436]],
   'elements': ['Sr', 'Sr', 'Ti', 'Ti', 'As', 'As', 'O', 'F', 'F'],
   'abc': [4.05385, 4.05385, 10.161419],
   'angles': [101.5062, 101.5062, 90.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '', '', '', '']},
  'slme': 'na',
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  'kpoint_length_unit': 40,
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  'encut': 800,
  'optb88vdw_total_energy': -4.49947,
  'epsx': 96.6479,
  'epsy': 96.6479,
  'epsz': 8.1302,
  'mepsx': 'na',
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  'magmom_outcar': 0.0,
  'max_efg': 'na',
  'avg_elec_mass': 'na',
  'avg_hole_mass': 'na',
  'icsd': '',
  'dfpt_piezo_max_eij': 'na',
  'dfpt_piezo_max_dij': 'na',
  'dfpt_piezo_max_dielectric': 'na',
  'dfpt_piezo_max_dielectric_electronic': 'na',
  'dfpt_piezo_max_dielectric_ionic': 'na',
  'max_ir_mode': 'na',
  'min_ir_mode': 'na',
  'n-Seebeck': 'na',
  'p-Seebeck': 'na',
  'n-powerfact': 'na',
  'p-powerfact': 'na',
  'ncond': 'na',
  'pcond': 'na',
  'nkappa': 'na',
  'pkappa': 'na',
  'ehull': 0.0,
  'Tc_supercon': 'na',
  'dimensionality': 'intercalated ion',
  'efg': [],
  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-89957.xml target='_blank' >JVASP-89957</a>",
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  'spg': '139',
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  'density': 4.921,
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  'raw_files': [],
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  'bulk_modulus_kv': 'na',
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  'hse_gap': 'na',
  'reference': 'mp-1079747',
  'search': '-As-F-O-Sr-Ti'},
 {'jid': 'JVASP-18912',
  'spg_number': '221',
  'spg_symbol': 'Pm-3m',
  'formula': 'YMg',
  'formation_energy_peratom': -0.10473,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.0,
  'atoms': {'lattice_mat': [[3.7783473697247287, -0.0, 0.0],
    [-0.0, 3.7783473697247287, -0.0],
    [-0.0, -0.0, 3.7783473697247287]],
   'coords': [[0.0, 0.0, 0.0], [1.889175, 1.889175, 1.889175]],
   'elements': ['Y', 'Mg'],
   'abc': [3.77835, 3.77835, 3.77835],
   'angles': [90.0, 90.0, 90.0],
   'cartesian': True,
   'props': ['', '']},
  'slme': 'na',
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  'elastic_tensor': [[56.0, 36.4, 36.4, 0.0, -0.0, -0.0],
   [36.4, 56.0, 36.4, 0.0, 0.0, 0.0],
   [36.4, 36.4, 56.0, -0.0, 0.0, -0.0],
   [0.0, 0.0, -0.0, 40.9, 0.0, 0.0],
   [-0.0, 0.0, 0.0, 0.0, 40.9, 0.0],
   [-0.0, 0.0, -0.0, 0.0, 0.0, 40.9]],
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  'kpoint_length_unit': 40,
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  'encut': 700,
  'optb88vdw_total_energy': -1.47524,
  'epsx': 63.6058,
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  'mepsx': 50.2216,
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  'modes': [-0.1, 220.49],
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  'icsd': '642913,161738,163698,642904,104889,642906,642907,104890',
  'dfpt_piezo_max_eij': 'na',
  'dfpt_piezo_max_dij': 'na',
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  'n-Seebeck': -5.419999999999999,
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  'nkappa': 3272226100000000.0,
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  'density': 3.485,
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   'OPT-LOPTICS,JVASP-18912.zip,https://ndownloader.figshare.com/files/24257852',
   'OPT-Bandst,JVASP-18912.zip,https://ndownloader.figshare.com/files/23833046',
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  'reference': 'mp-615',
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 {'jid': 'JVASP-90428',
  'spg_number': '225',
  'spg_symbol': 'Fm-3m',
  'formula': 'NiN6Cl2',
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  'func': 'OptB88vdW',
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    [-3.8661597507471313, -0.0, -3.8661597507471313],
    [-0.0, -3.8661597507471313, -3.8661597507471313]],
   'coords': [[0.0, 0.0, 0.0],
    [-3.86616, -3.86616, -1.8443256367930885],
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    [-5.887994363206911, -3.86616, -3.86616],
    [-3.86616, -3.86616, -5.887994363206911],
    [-3.86616, -1.8443256367930885, -3.86616],
    [-1.8443256367930885, -3.86616, -3.86616],
    [-1.93308, -1.93308, -1.93308],
    [-5.799239999999999, -5.799239999999999, -5.799239999999999]],
   'elements': ['Ni', 'N', 'N', 'N', 'N', 'N', 'N', 'Cl', 'Cl'],
   'abc': [5.467576, 5.467576, 5.467576],
   'angles': [60.0, 60.0, 60.0],
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  'optb88vdw_total_energy': -2.04017,
  'epsx': 254.7265,
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  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90428.xml target='_blank' >JVASP-90428</a>",
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  'reference': 'mp-1084748',
  'search': '-Cl-N-Ni'},
 {'jid': 'JVASP-48091',
  'spg_number': '31',
  'spg_symbol': 'Pmn2_1',
  'formula': 'MnOF',
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  'func': 'OptB88vdW',
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  'atoms': {'lattice_mat': [[0.0, 4.7125475852854875, -0.0003633230494489],
    [3.0369386102763194, 0.0, 0.0],
    [0.0, -0.0014338344030507, -14.030641550405692]],
   'coords': [[0.0, 0.14293926106366275, -0.011458967080077024],
    [0.0, 4.212376174691325, -9.382461453719484],
    [0.0, 0.19667845407743104, -4.672841896096955],
    [1.51847, 2.157954910758449, -11.688404398313166],
    [1.51847, 2.2126126715609034, -7.02692270890841],
    [1.51847, 2.8552356160711967, -2.366962421598933],
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    [0.0, 3.620559924974499, -3.2432373308134896],
    [1.51847, 4.035495138128385, -0.9347792294109439],
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    [1.51847, 1.2656762915534332, -3.7122377228524983]],
   'elements': ['Mn',
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    'Mn',
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    'F',
    'F',
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   'abc': [4.71255, 3.03694, 14.03064],
   'angles': [90.0, 90.0015, 90.0],
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   'props': ['',
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  'n-Seebeck': -5.98,
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  'ncond': 327224.38666666666,
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  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-48091.xml target='_blank' >JVASP-48091</a>",
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  'spg': '31',
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  'density': 4.462,
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  'raw_files': ['DFT-SCF,JVASP-48091.zip,https://ndownloader.figshare.com/files/23430317'],
  'nat': 18,
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  'reference': 'mp-763268',
  'search': '-F-Mn-O'},
 {'jid': 'JVASP-29104',
  'spg_number': '156',
  'spg_symbol': 'P3m1',
  'formula': 'Te6Mo3WSe2',
  'formation_energy_peratom': -0.27116,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.451,
  'atoms': {'lattice_mat': [[3.5024581762132247, 0.0, 0.0],
    [-1.7512290881066124, 3.033216241950848, 5.62881221891e-05],
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   'coords': [[-1.7512299957982277e-06, 2.022588768615191, 12.376904715168292],
    [1.7512300000000014, 1.0116673814738777, 1.5099636635961646],
    [1.7512317512300086, 1.0111697347486688, 15.898077902849774],
    [1.7512317512300104, 1.0116319079199279, 5.181239053964237],
    [1.7512335024600019, 1.0110997264383632, 19.570809666748566],
    [-3.50246000381435e-06, 2.0226302150649937, 8.703486292219111],
    [-1.2358156883817495e-14, 2.0227311645211925, 3.343885846623577],
    [-1.2437757239579036e-14, 2.022210268592215, 17.734901998203263],
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    [1.0970395041384956e-16, 2.021858923553122, 26.180457878519228],
    [-3.5024599912228215e-06, 2.0220469583576457, 22.93485843200353]],
   'elements': ['Te',
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    'Te',
    'Te',
    'Te',
    'Te',
    'Mo',
    'Mo',
    'Mo',
    'W',
    'Se',
    'Se'],
   'abc': [3.50246, 3.502461, 37.37919],
   'angles': [89.9982, 90.0, 120.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},
  'slme': 'na',
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  'kpoint_length_unit': 55,
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  'encut': 500,
  'optb88vdw_total_energy': -4.00821,
  'epsx': 15.1611,
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  'icsd': '',
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  'max_ir_mode': 'na',
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  'n-Seebeck': 'na',
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  'n-powerfact': 'na',
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  'ncond': 'na',
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  'nkappa': 'na',
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  'ehull': 0.0796,
  'Tc_supercon': 'na',
  'dimensionality': '2D-bulk',
  'efg': [],
  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-29104.xml target='_blank' >JVASP-29104</a>",
  'typ': 'bulk',
  'exfoliation_energy': 'na',
  'spg': '156',
  'crys': 'trigonal',
  'density': 5.834,
  'poisson': 'na',
  'raw_files': ['OPT-LOPTICS,JVASP-29104.zip,https://ndownloader.figshare.com/files/24282083',
   'OPT-Bandst,JVASP-29104.zip,https://ndownloader.figshare.com/files/23869616',
   'TBMBJ,JVASP-29104.zip,https://ndownloader.figshare.com/files/23627426',
   'DFT-SCF,JVASP-29104.zip,https://ndownloader.figshare.com/files/23314658'],
  'nat': 12,
  'bulk_modulus_kv': 'na',
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  'mbj_bandgap': 'na',
  'hse_gap': 'na',
  'reference': 'mp-1030327',
  'search': '-Mo-Se-Te-W'},
 {'jid': 'JVASP-64427',
  'spg_number': '216',
  'spg_symbol': 'F-43m',
  'formula': 'Ba4MgBi',
  'formation_energy_peratom': 0.131,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.0,
  'atoms': {'lattice_mat': [[0.0, 5.111267077083696, 5.111267077083696],
    [5.111267077083696, -0.0, 5.111267077083696],
    [5.111267077083696, 5.111267077083696, 0.0]],
   'coords': [[6.374490339021645, 3.848049660978392, 3.848049660978392],
    [6.374490339021645, 6.374490339021645, 6.374490339021645],
    [3.848049660978392, 6.374490339021645, 3.848049660978392],
    [3.848049660978392, 3.848049660978392, 6.374490339021645],
    [0.0, 0.0, 0.0],
    [2.555635, 2.555635, 2.555635]],
   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Mg', 'Bi'],
   'abc': [7.228427, 7.228427, 7.228427],
   'angles': [60.0, 60.0, 60.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '']},
  'slme': 'na',
  'magmom_oszicar': 0.0,
  'spillage': 'na',
  'elastic_tensor': 'na',
  'effective_masses_300K': {'p': 'na', 'n': 'na'},
  'kpoint_length_unit': 55,
  'maxdiff_mesh': 'na',
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  'encut': 500,
  'optb88vdw_total_energy': 0.33655,
  'epsx': 128.1568,
  'epsy': 128.1568,
  'epsz': 128.1568,
  'mepsx': 'na',
  'mepsy': 'na',
  'mepsz': 'na',
  'modes': 'na',
  'magmom_outcar': 0.0,
  'max_efg': 'na',
  'avg_elec_mass': 'na',
  'avg_hole_mass': 'na',
  'icsd': '',
  'dfpt_piezo_max_eij': 'na',
  'dfpt_piezo_max_dij': 'na',
  'dfpt_piezo_max_dielectric': 'na',
  'dfpt_piezo_max_dielectric_electronic': 'na',
  'dfpt_piezo_max_dielectric_ionic': 'na',
  'max_ir_mode': 'na',
  'min_ir_mode': 'na',
  'n-Seebeck': 'na',
  'p-Seebeck': 'na',
  'n-powerfact': 'na',
  'p-powerfact': 'na',
  'ncond': 'na',
  'pcond': 'na',
  'nkappa': 'na',
  'pkappa': 'na',
  'ehull': 0.6159,
  'Tc_supercon': 'na',
  'dimensionality': 'intercalated ion',
  'efg': [],
  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64427.xml target='_blank' >JVASP-64427</a>",
  'typ': 'bulk',
  'exfoliation_energy': 'na',
  'spg': '216',
  'crys': 'cubic',
  'density': 4.866,
  'poisson': 'na',
  'raw_files': ['OPT-LOPTICS,JVASP-64427.zip,https://ndownloader.figshare.com/files/24862289',
   'OPT-Bandst,JVASP-64427.zip,https://ndownloader.figshare.com/files/23973842',
   'DFT-SCF,JVASP-64427.zip,https://ndownloader.figshare.com/files/23473796'],
  'nat': 6,
  'bulk_modulus_kv': 'na',
  'shear_modulus_gv': 'na',
  'mbj_bandgap': 'na',
  'hse_gap': 'na',
  'reference': 'auid-5a2927c6f1c5763e',
  'search': '-Ba-Bi-Mg'},
 {'jid': 'JVASP-64129',
  'spg_number': '216',
  'spg_symbol': 'F-43m',
  'formula': 'KBaZn',
  'formation_energy_peratom': 0.3128,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.0,
  'atoms': {'lattice_mat': [[-0.0, 4.073481873626613, 4.073481873626613],
    [4.073481873626613, 0.0, 4.073481873626613],
    [4.073481873626613, 4.073481873626613, -0.0]],
   'coords': [[0.0, 0.0, 0.0],
    [6.11022, 6.11022, 6.11022],
    [4.07348, 4.07348, 4.07348]],
   'elements': ['K', 'Ba', 'Zn'],
   'abc': [5.760771, 5.760771, 5.760771],
   'angles': [60.0, 60.0, 60.0],
   'cartesian': True,
   'props': ['', '', '']},
  'slme': 'na',
  'magmom_oszicar': 0.0,
  'spillage': 'na',
  'elastic_tensor': 'na',
  'effective_masses_300K': {'p': 'na', 'n': 'na'},
  'kpoint_length_unit': 50,
  'maxdiff_mesh': 'na',
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  'encut': 500,
  'optb88vdw_total_energy': 1.53218,
  'epsx': 59.2154,
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  'epsz': 59.2154,
  'mepsx': 74.3316,
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  'modes': 'na',
  'magmom_outcar': 0.0,
  'max_efg': 'na',
  'avg_elec_mass': 'na',
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  'icsd': '',
  'dfpt_piezo_max_eij': 'na',
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  'dfpt_piezo_max_dielectric': 'na',
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  'dfpt_piezo_max_dielectric_ionic': 'na',
  'max_ir_mode': 'na',
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  'n-Seebeck': 'na',
  'p-Seebeck': 'na',
  'n-powerfact': 'na',
  'p-powerfact': 'na',
  'ncond': 'na',
  'pcond': 'na',
  'nkappa': 'na',
  'pkappa': 'na',
  'ehull': 0.5168,
  'Tc_supercon': 'na',
  'dimensionality': 'intercalated ion',
  'efg': [],
  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64129.xml target='_blank' >JVASP-64129</a>",
  'typ': 'bulk',
  'exfoliation_energy': 'na',
  'spg': '216',
  'crys': 'cubic',
  'density': 2.971,
  'poisson': 'na',
  'raw_files': ['OPT-LOPTICS,JVASP-64129.zip,https://ndownloader.figshare.com/files/24861227',
   'OPT-Bandst,JVASP-64129.zip,https://ndownloader.figshare.com/files/23977544',
   'TBMBJ,JVASP-64129.zip,https://ndownloader.figshare.com/files/23686190',
   'DFT-SCF,JVASP-64129.zip,https://ndownloader.figshare.com/files/23472650'],
  'nat': 3,
  'bulk_modulus_kv': 'na',
  'shear_modulus_gv': 'na',
  'mbj_bandgap': 0.0,
  'hse_gap': 'na',
  'reference': 'auid-fc2455ebccfc5c79',
  'search': '-Ba-K-Zn'},
 {'jid': 'JVASP-64090',
  'spg_number': '216',
  'spg_symbol': 'F-43m',
  'formula': 'Ba4MnW',
  'formation_energy_peratom': 1.80863,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.0,
  'atoms': {'lattice_mat': [[0.0, 4.804735881572605, 4.804735881572605],
    [4.804735881572605, -0.0, 4.804735881572605],
    [4.804735881572605, 4.804735881572605, -0.0]],
   'coords': [[6.007455588470599, 3.6020292162693903, 3.6020292162693903],
    [6.007455588470599, 6.007455588470599, 6.007455588470599],
    [3.6020292162693903, 6.007455588470599, 3.6020292162693903],
    [3.6020292162693903, 3.6020292162693903, 6.007455588470599],
    [2.40237, 2.40237, 2.40237],
    [0.0, 0.0, 0.0]],
   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Mn', 'W'],
   'abc': [6.794928, 6.794928, 6.794928],
   'angles': [60.0, 60.0, 60.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '']},
  'slme': 'na',
  'magmom_oszicar': 3.239,
  'spillage': 'na',
  'elastic_tensor': 'na',
  'effective_masses_300K': {'p': 'na', 'n': 'na'},
  'kpoint_length_unit': 50,
  'maxdiff_mesh': 'na',
  'maxdiff_bz': 'na',
  'encut': 700,
  'optb88vdw_total_energy': -0.57203,
  'epsx': 279.3405,
  'epsy': 279.3405,
  'epsz': 279.3405,
  'mepsx': 'na',
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  'magmom_outcar': 2.964,
  'max_efg': 'na',
  'avg_elec_mass': 'na',
  'avg_hole_mass': 'na',
  'icsd': '',
  'dfpt_piezo_max_eij': 'na',
  'dfpt_piezo_max_dij': 'na',
  'dfpt_piezo_max_dielectric': 'na',
  'dfpt_piezo_max_dielectric_electronic': 'na',
  'dfpt_piezo_max_dielectric_ionic': 'na',
  'max_ir_mode': 'na',
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  'n-Seebeck': 'na',
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  'n-powerfact': 'na',
  'p-powerfact': 'na',
  'ncond': 'na',
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  'nkappa': 'na',
  'pkappa': 'na',
  'ehull': 1.9014,
  'Tc_supercon': 'na',
  'dimensionality': 'intercalated ion',
  'efg': [],
  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64090.xml target='_blank' >JVASP-64090</a>",
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  'exfoliation_energy': 'na',
  'spg': '216',
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  'density': 5.899,
  'poisson': 'na',
  'raw_files': ['OPT-LOPTICS,JVASP-64090.zip,https://ndownloader.figshare.com/files/24861044',
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  'nat': 6,
  'bulk_modulus_kv': 'na',
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  'hse_gap': 'na',
  'reference': 'auid-da77bbbb7ae0c767',
  'search': '-Ba-Mn-W'},
 {'jid': 'JVASP-64314',
  'spg_number': '216',
  'spg_symbol': 'F-43m',
  'formula': 'Ba4VSe',
  'formation_energy_peratom': 0.53175,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.0,
  'atoms': {'lattice_mat': [[-0.0, 4.964711491802463, 4.964711491802463],
    [4.964711491802463, 0.0, 4.964711491802463],
    [4.964711491802463, 4.964711491802463, -0.0]],
   'coords': [[6.1995791670271485, 3.7298408329728883, 3.7298408329728883],
    [6.1995791670271485, 6.1995791670271485, 6.1995791670271485],
    [3.7298408329728883, 6.1995791670271485, 3.7298408329728883],
    [3.7298408329728883, 3.7298408329728883, 6.1995791670271485],
    [0.0, 0.0, 0.0],
    [2.482355, 2.482355, 2.482355]],
   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'V', 'Se'],
   'abc': [7.02116, 7.02116, 7.02116],
   'angles': [60.0, 60.0, 60.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '']},
  'slme': 'na',
  'magmom_oszicar': 4.197,
  'spillage': 'na',
  'elastic_tensor': 'na',
  'effective_masses_300K': {'p': 'na', 'n': 'na'},
  'kpoint_length_unit': 40,
  'maxdiff_mesh': 'na',
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  'encut': 650,
  'optb88vdw_total_energy': -0.52703,
  'epsx': 150.5496,
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  'epsz': 150.5496,
  'mepsx': 290.4235,
  'mepsy': 288.821,
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  'modes': 'na',
  'magmom_outcar': -3.0340000000000003,
  'max_efg': 'na',
  'avg_elec_mass': 'na',
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  'icsd': '',
  'dfpt_piezo_max_eij': 'na',
  'dfpt_piezo_max_dij': 'na',
  'dfpt_piezo_max_dielectric': 'na',
  'dfpt_piezo_max_dielectric_electronic': 'na',
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  'ncond': 'na',
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  'nkappa': 'na',
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  'ehull': 1.2624,
  'Tc_supercon': 'na',
  'dimensionality': 'intercalated ion',
  'efg': [],
  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64314.xml target='_blank' >JVASP-64314</a>",
  'typ': 'bulk',
  'exfoliation_energy': 'na',
  'spg': '216',
  'crys': 'cubic',
  'density': 4.608,
  'poisson': 'na',
  'raw_files': ['OPT-LOPTICS,JVASP-64314.zip,https://ndownloader.figshare.com/files/24861794',
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   'TBMBJ,JVASP-64314.zip,https://ndownloader.figshare.com/files/23686337',
   'DFT-SCF,JVASP-64314.zip,https://ndownloader.figshare.com/files/23473250'],
  'nat': 6,
  'bulk_modulus_kv': 'na',
  'shear_modulus_gv': 'na',
  'mbj_bandgap': 0.0,
  'hse_gap': 'na',
  'reference': 'auid-35391744d6c62872',
  'search': '-Ba-Se-V'},
 {'jid': 'JVASP-63956',
  'spg_number': '216',
  'spg_symbol': 'F-43m',
  'formula': 'Ba4TaIn',
  'formation_energy_peratom': 0.92665,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.0,
  'atoms': {'lattice_mat': [[0.0, 4.934960086100301, 4.934960086100301],
    [4.934960086100301, 0.0, 4.934960086100301],
    [4.934960086100301, 4.934960086100301, 0.0]],
   'coords': [[6.170437049387738, 3.6994878855723208, 3.6994878855723208],
    [6.170437049387738, 6.170437049387738, 6.170437049387738],
    [3.6994878855723208, 6.170437049387738, 3.6994878855723208],
    [3.6994878855723208, 3.6994878855723208, 6.170437049387738],
    [0.0, 0.0, 0.0],
    [2.46748, 2.46748, 2.46748]],
   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Ta', 'In'],
   'abc': [6.979087, 6.979087, 6.979087],
   'angles': [60.0, 60.0, 60.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '']},
  'slme': 'na',
  'magmom_oszicar': 3.562,
  'spillage': 'na',
  'elastic_tensor': 'na',
  'effective_masses_300K': {'p': 'na', 'n': 'na'},
  'kpoint_length_unit': 65,
  'maxdiff_mesh': 'na',
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  'encut': 650,
  'optb88vdw_total_energy': -0.23795,
  'epsx': 213.9704,
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  'mepsx': 'na',
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  'modes': 'na',
  'magmom_outcar': 1.9849999999999999,
  'max_efg': 'na',
  'avg_elec_mass': 'na',
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  'icsd': '',
  'dfpt_piezo_max_eij': 'na',
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  'ncond': 'na',
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  'ehull': 1.1302,
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  'dimensionality': 'intercalated ion',
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  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-63956.xml target='_blank' >JVASP-63956</a>",
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  'exfoliation_energy': 'na',
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  'reference': 'auid-489dce3d22c92c97',
  'search': '-Ba-In-Ta'},
 {'jid': 'JVASP-107735',
  'spg_number': '10',
  'spg_symbol': 'P2/m',
  'formula': 'TiCrAgS4',
  'formation_energy_peratom': -0.90342,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.0,
  'atoms': {'lattice_mat': [[3.4749637103292668, 0.0, 2e-16],
    [9e-16, 5.918773672623512, 0.1763623715400109],
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   'coords': [[1.73748, 2.9738350000000002, 3.313145],
    [0.0, 0.01445, 3.224965],
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    [0.0, 1.961151814438657, 4.688119354801745],
    [1.73748, 4.926411146633611, 4.748270094942536],
    [1.73748, 1.0212588533663893, 1.8780199050574666],
    [0.0, 3.9865181855613416, 1.9381706451982563]],
   'elements': ['Ti', 'Cr', 'Ag', 'S', 'S', 'S', 'S'],
   'abc': [3.47496, 5.921397, 6.449995],
   'angles': [88.0366, 90.0, 90.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '', '']},
  'slme': 'na',
  'magmom_oszicar': 2.927,
  'spillage': 'na',
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  'kpoint_length_unit': 25,
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  'optb88vdw_total_energy': -3.92101,
  'epsx': 24.026,
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  'magmom_outcar': 2.728,
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  'ehull': 0.0141,
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  'dimensionality': '3D-bulk',
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  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-107735.xml target='_blank' >JVASP-107735</a>",
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  'spg': '10',
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  'density': 4.206,
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  'nat': 7,
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  'reference': 'mp-1216979',
  'search': '-Ag-Cr-S-Ti'},
 {'jid': 'JVASP-64861',
  'spg_number': '216',
  'spg_symbol': 'F-43m',
  'formula': 'Ba4NbBi',
  'formation_energy_peratom': 0.65832,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.0,
  'atoms': {'lattice_mat': [[-0.0, 4.981020994615496, 4.981020994615496],
    [4.981020994615496, 0.0, 4.981020994615496],
    [4.981020994615496, 4.981020994615496, -0.0]],
   'coords': [[6.221058265300635, 3.740981734699331, 3.740981734699331],
    [6.221058265300635, 6.221058265300635, 6.221058265300635],
    [3.740981734699331, 6.221058265300635, 3.740981734699331],
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    [2.49051, 2.49051, 2.49051]],
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 {'jid': 'JVASP-53301',
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  'hse_gap': 'na',
  'reference': 'mp-672385',
  'search': '-Ni-Sn-U'},
 {'jid': 'JVASP-64184',
  'spg_number': '216',
  'spg_symbol': 'F-43m',
  'formula': 'Ba4CdSe',
  'formation_energy_peratom': 0.0668,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.0,
  'atoms': {'lattice_mat': [[0.0, 4.997938104698138, 4.997938104698138],
    [4.997938104698138, 0.0, 4.997938104698138],
    [4.997938104698138, 4.997938104698138, 0.0]],
   'coords': [[6.260197797484207, 3.735677204575841, 3.735677204575841],
    [6.260197797484207, 6.260197797484207, 6.260197797484207],
    [3.735677204575841, 6.260197797484207, 3.735677204575841],
    [3.735677204575841, 3.735677204575841, 6.260197797484207],
    [2.49897, 2.49897, 2.49897],
    [0.0, 0.0, 0.0]],
   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Cd', 'Se'],
   'abc': [7.068155, 7.068155, 7.068155],
   'angles': [60.0, 60.0, 60.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '']},
  'slme': 'na',
  'magmom_oszicar': 0.0,
  'spillage': 'na',
  'elastic_tensor': [[6.4, 17.1, 17.1, -0.0, -0.0, -0.0],
   [17.1, 6.4, 17.1, 0.0, -0.0, 0.0],
   [17.1, 17.1, 6.4, 0.0, 0.0, -0.0],
   [-0.0, 0.0, 0.0, -0.2, -0.0, 0.0],
   [-0.0, -0.0, 0.0, -0.0, -0.2, -0.0],
   [-0.0, 0.0, -0.0, 0.0, -0.0, -0.2]],
  'effective_masses_300K': {'p': 'na', 'n': 'na'},
  'kpoint_length_unit': 40,
  'maxdiff_mesh': 'na',
  'maxdiff_bz': 'na',
  'encut': 600,
  'optb88vdw_total_energy': 0.39635,
  'epsx': 132.8925,
  'epsy': 132.8925,
  'epsz': 132.8925,
  'mepsx': 'na',
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  'modes': [-74.24,
   -63.86,
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   -61.17,
   -59.3,
   -55.98,
   -48.88,
   -20.13,
   -1.39,
   12.86,
   18.55,
   19.65,
   31.22,
   37.81,
   43.22,
   72.93,
   86.78,
   108.87,
   112.98,
   147.96],
  'magmom_outcar': 0.0,
  'max_efg': 'na',
  'avg_elec_mass': 'na',
  'avg_hole_mass': 'na',
  'icsd': '',
  'dfpt_piezo_max_eij': 'na',
  'dfpt_piezo_max_dij': 'na',
  'dfpt_piezo_max_dielectric': 'na',
  'dfpt_piezo_max_dielectric_electronic': 'na',
  'dfpt_piezo_max_dielectric_ionic': 'na',
  'max_ir_mode': 'na',
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  'n-Seebeck': 'na',
  'p-Seebeck': 'na',
  'n-powerfact': 'na',
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  'ncond': 'na',
  'pcond': 'na',
  'nkappa': 'na',
  'pkappa': 'na',
  'ehull': 0.9413,
  'Tc_supercon': 'na',
  'dimensionality': 'intercalated ion',
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  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64184.xml target='_blank' >JVASP-64184</a>",
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  'exfoliation_energy': 'na',
  'spg': '216',
  'crys': 'cubic',
  'density': 4.926,
  'poisson': 0.55,
  'raw_files': ['FD-ELAST,JVASP-64184.zip,https://ndownloader.figshare.com/files/23078066',
   'OPT-LOPTICS,JVASP-64184.zip,https://ndownloader.figshare.com/files/24861416',
   'OPT-Bandst,JVASP-64184.zip,https://ndownloader.figshare.com/files/23977835',
   'TBMBJ,JVASP-64184.zip,https://ndownloader.figshare.com/files/23686235',
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  'reference': 'auid-0e8889e81808ca60',
  'search': '-Ba-Cd-Se'},
 {'jid': 'JVASP-64945',
  'spg_number': '216',
  'spg_symbol': 'F-43m',
  'formula': 'MnBeIr4',
  'formation_energy_peratom': 0.76069,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.0,
  'atoms': {'lattice_mat': [[0.0, 3.5970766682270954, 3.5970766682270954],
    [3.5970766682270954, -0.0, 3.5970766682270954],
    [3.5970766682270954, 3.5970766682270954, 0.0]],
   'coords': [[5.39562, 5.39562, 5.39562],
    [0.0, 0.0, 0.0],
    [2.696493540683006, 2.696493540683006, 2.696493540683006],
    [4.497662862236978, 2.696493540683006, 4.497662862236978],
    [4.497662862236978, 4.497662862236978, 2.696493540683006],
    [2.696493540683006, 4.497662862236978, 4.497662862236978]],
   'elements': ['Mn', 'Be', 'Ir', 'Ir', 'Ir', 'Ir'],
   'abc': [5.087039, 5.087039, 5.087039],
   'angles': [60.0, 60.0, 60.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '']},
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  'spillage': 'na',
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  'kpoint_length_unit': 80,
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  'optb88vdw_total_energy': -4.69189,
  'epsx': 390.0084,
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  'epsz': 390.0084,
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  'magmom_outcar': 0.001,
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  'n-powerfact': 'na',
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  'pkappa': 'na',
  'ehull': 1.0001,
  'Tc_supercon': 'na',
  'dimensionality': 'intercalated ion',
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  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64945.xml target='_blank' >JVASP-64945</a>",
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  'density': 14.857,
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   'OPT-Bandst,JVASP-64945.zip,https://ndownloader.figshare.com/files/23975864',
   'DFT-SCF,JVASP-64945.zip,https://ndownloader.figshare.com/files/23489402'],
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  'reference': 'auid-8ae4f5f0368a5602',
  'search': '-Be-Ir-Mn'},
 {'jid': 'JVASP-86322',
  'spg_number': '194',
  'spg_symbol': 'P6_3/mmc',
  'formula': 'LiO',
  'formation_energy_peratom': -1.61471,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 2.147,
  'atoms': {'lattice_mat': [[3.126962360474335, -0.0, 0.0],
    [-1.5634811802371675, 2.7080285699932416, -0.0],
    [0.0, 0.0, 7.638626739917944]],
   'coords': [[0.0, 0.0, 0.0],
    [0.0, 0.0, 3.819315],
    [-1.5634799849297328e-06, 1.8053542360099912, 1.9096575],
    [1.5634815634799852, 0.9026757639900087, 5.7289725],
    [-1.5634799849297328e-06, 1.8053542360099912, 4.9518540549661445],
    [1.5634815634799852, 0.9026757639900087, 1.1325390549661438],
    [1.5634815634799852, 0.9026757639900087, 2.686775945033856],
    [-1.5634799849297328e-06, 1.8053542360099912, 6.506090945033856]],
   'elements': ['Li', 'Li', 'Li', 'Li', 'O', 'O', 'O', 'O'],
   'abc': [3.12696, 3.126963, 7.63863],
   'angles': [90.0, 90.0, 120.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '', '', '']},
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  'optb88vdw_total_energy': -3.68077,
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    '0.669',
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   ['O',
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    '0.0',
    '0.0',
    '0.0',
    '309.634']],
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 {'jid': 'JVASP-14756',
  'spg_number': '225',
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    [1.2637704717870448, 3.5744830335089945, 2.188915558801343],
    [-7.621689e-10, -5.389348e-10, 4.377830120242916]],
   'coords': [[2.52754, 1.78724, 4.377835], [0.0, 0.0, 0.0]],
   'elements': ['U', 'Sb'],
   'abc': [4.377831, 4.37783, 4.37783],
   'angles': [59.9999, 59.9999, 59.9999],
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 {'jid': 'JVASP-16079',
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 {'jid': 'JVASP-47529',
  'spg_number': '65',
  'spg_symbol': 'Cmmm',
  'formula': 'MnCoO4',
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    [-6.782165600445739, 3.3023304967818827, -1.3375130567343259]],
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   'abc': [5.206663, 4.352083, 5.206881],
   'angles': [89.6192, 107.2067, 33.2963],
   'cartesian': True,
   'props': ['', '', '', '', '', '']},
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 {'jid': 'JVASP-91520',
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 {'jid': 'JVASP-22670',
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 {'jid': 'JVASP-97623',
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 {'jid': 'JVASP-49836',
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  'exfoliation_energy': 'na',
  'spg': '221',
  'crys': 'cubic',
  'density': 6.466,
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  'hse_gap': 'na',
  'reference': 'mp-754524',
  'search': '-Ce-O-Ti'},
 {'jid': 'JVASP-28959',
  'spg_number': '156',
  'spg_symbol': 'P3m1',
  'formula': 'Te2MoWSeS',
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  'func': 'OptB88vdW',
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    [1.7033949069966166, 0.9875775003655776, 18.286484010097638],
    [0.0009321929689081362, 1.9767836453496985, 21.835076800375937],
    [0.0009320597520428227, 1.9707252036596206, 16.41182903523153],
    [1.7027722832536722, 0.9855064941784761, 9.505152331936973],
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    [1.7019987292108891, 0.9839176515383256, 4.691083688330944]],
   'elements': ['Te',
    'Te',
    'Te',
    'Te',
    'Mo',
    'Mo',
    'W',
    'W',
    'Se',
    'Se',
    'S',
    'S'],
   'abc': [3.4044, 3.404697, 35.143393],
   'angles': [89.9654, 89.9946, 120.0018],
   'cartesian': True,
   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},
  'slme': 'na',
  'magmom_oszicar': 0.002,
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  'kpoint_length_unit': 25,
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  'optb88vdw_total_energy': -4.49522,
  'epsx': 15.6418,
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  'max_ir_mode': 0.15,
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  'n-Seebeck': 'na',
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  'ehull': 0.1803,
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  'density': 6.082,
  'poisson': 0.39,
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  'reference': 'mp-1029015',
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 {'jid': 'JVASP-15810',
  'spg_number': '225',
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  'formula': 'LiSiCu2',
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   'angles': [60.0, 60.0, 60.0],
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  'reference': 'mp-7473',
  'search': '-Cu-Li-Si'},
 {'jid': 'JVASP-90114',
  'spg_number': '166',
  'spg_symbol': 'R-3m',
  'formula': 'Zn2Ga2S5',
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    [1.019539e-09, 3.6870407592599905, -1.716277e-10],
    [-1.0643575405641732, 1.8435208791581954, -15.135933255161689]],
   'coords': [[-3.1930702727452602, 5.530558156480084, -6.071483928887673],
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   'elements': ['Zn', 'Zn', 'Ga', 'Ga', 'S', 'S', 'S', 'S', 'S'],
   'abc': [3.68704, 3.68704, 15.284888],
   'angles': [83.0727, 83.0726, 60.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '', '', '', '']},
  'slme': 24.1,
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  'kpoint_length_unit': 35,
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 {'jid': 'JVASP-1390',
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 {'jid': 'JVASP-47962',
  'spg_number': '164',
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  'formula': 'Li2VO2F',
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 {'jid': 'JVASP-5482',
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 {'jid': 'JVASP-18433',
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    '0.027',
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    '0.091',
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    '0.091',
    '0.306'],
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    '-0.742',
    '0.142',
    '0.78',
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    '-0.889',
    '0.477',
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    '13.877',
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    '16.669',
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  'reference': 'mp-25592',
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 {'jid': 'JVASP-29024',
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  'formula': 'Te4MoW',
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   'angles': [90.0006, 90.0, 120.0],
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 {'jid': 'JVASP-97985',
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  'spg_symbol': 'R-3c',
  'formula': 'SnHgO3',
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  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97985.xml target='_blank' >JVASP-97985</a>",
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 {'jid': 'JVASP-22721',
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  'spg_symbol': 'P4_2/mnm',
  'formula': 'PbBr2',
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    [5.682441002063241, 1.4146448037367447, 2.287825424340012],
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   'elements': ['Pb', 'Pb', 'Br', 'Br', 'Br', 'Br'],
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   ['Br',
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    '-23.381',
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  'reference': 'mp-862868',
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 {'jid': 'JVASP-86154',
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 {'jid': 'JVASP-32197',
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 {'jid': 'JVASP-16112',
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 {'jid': 'JVASP-85557',
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 {'jid': 'JVASP-43739',
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 {'jid': 'JVASP-3828',
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   'elements': ['K', 'K', 'Tc', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl'],
   'abc': [6.892478, 6.892484, 6.89248],
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 {'jid': 'JVASP-91564',
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 {'jid': 'JVASP-97732',
  'spg_number': '141',
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 {'jid': 'JVASP-43842',
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 {'jid': 'JVASP-98494',
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  'reference': 'mp-28297',
  'search': '-Br-Nd-S'},
 {'jid': 'JVASP-89901',
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  'spg_symbol': 'C2/m',
  'formula': 'Ho3Co2Ge4',
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  'func': 'OptB88vdW',
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   'abc': [4.13875, 5.687814, 7.985894],
   'angles': [106.5992, 90.0, 111.3353],
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  'reference': 'mp-1078740',
  'search': '-Co-Ge-Ho'},
 {'jid': 'JVASP-4729',
  'spg_number': '194',
  'spg_symbol': 'P6_3/mmc',
  'formula': 'YAl3',
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   'elements': ['Y', 'Y', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al'],
   'abc': [8.079081, 8.079081, 4.21726],
   'angles': [90.0, 90.0, 120.0],
   'cartesian': True,
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  'kpoint_length_unit': 100,
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  'epsx': 'na',
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  'icsd': '58220',
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  'n-Seebeck': 1.2566666666666666,
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  'n-powerfact': 154.24666666666667,
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    '113.3'],
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  'reference': 'mp-11232',
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 {'jid': 'JVASP-97336',
  'spg_number': '15',
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 {'jid': 'JVASP-63913',
  'spg_number': '216',
  'spg_symbol': 'F-43m',
  'formula': 'Ba4YRh',
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   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Y', 'Rh'],
   'abc': [6.983825, 6.983825, 6.983825],
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  'ehull': 1.1203,
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  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-63913.xml target='_blank' >JVASP-63913</a>",
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  'spg': '216',
  'crys': 'cubic',
  'density': 5.109,
  'poisson': 'na',
  'raw_files': ['OPT-LOPTICS,JVASP-63913.zip,https://ndownloader.figshare.com/files/24865373',
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   'DFT-SCF,JVASP-63913.zip,https://ndownloader.figshare.com/files/23471345'],
  'nat': 6,
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  'reference': 'auid-1b04c23a20c9d8b1',
  'search': '-Ba-Rh-Y'},
 {'jid': 'JVASP-87903',
  'spg_number': '71',
  'spg_symbol': 'Immm',
  'formula': 'BaSm2CoO5',
  'formation_energy_peratom': -2.88803,
  'func': 'OptB88vdW',
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  'atoms': {'lattice_mat': [[3.589572288928588,
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    [0.0404350926446023, 0.0248196503979643, 6.869191405195138]],
   'coords': [[5.152097677156731e-07,
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    [2.665610714526193, 1.5820984891248713, 2.494607781845651],
    [0.22555261506971944, 3.7190611350617635, 0.7803624760675467],
    [1.4253479462071779, 2.638170268077198, -1.7971057797340781],
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   'elements': ['Ba', 'Sm', 'Sm', 'Co', 'O', 'O', 'O', 'O', 'O'],
   'abc': [3.73647, 5.909541, 6.869354],
   'angles': [115.4777, 105.7821, 89.9988],
   'cartesian': True,
   'props': ['', '', '', '', '', '', '', '', '']},
  'slme': 'na',
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  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-87903.xml target='_blank' >JVASP-87903</a>",
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  'raw_files': ['OPT-Bandst,JVASP-87903.zip,https://ndownloader.figshare.com/files/24012119',
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  'reference': 'mp-19248',
  'search': '-Ba-Co-O-Sm'},
 {'jid': 'JVASP-49773',
  'spg_number': '127',
  'spg_symbol': 'P4/mbm',
  'formula': 'LiTaO3',
  'formation_energy_peratom': -2.82215,
  'func': 'OptB88vdW',
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 {'jid': 'JVASP-43424',
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 {'jid': 'JVASP-64130',
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  'p-Seebeck': 'na',
  'n-powerfact': 'na',
  'p-powerfact': 'na',
  'ncond': 'na',
  'pcond': 'na',
  'nkappa': 'na',
  'pkappa': 'na',
  'ehull': 1.6838,
  'Tc_supercon': 'na',
  'dimensionality': 'intercalated ion',
  'efg': [],
  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64130.xml target='_blank' >JVASP-64130</a>",
  'typ': 'bulk',
  'exfoliation_energy': 'na',
  'spg': '216',
  'crys': 'cubic',
  'density': 4.904,
  'poisson': 'na',
  'raw_files': ['OPT-LOPTICS,JVASP-64130.zip,https://ndownloader.figshare.com/files/24861230',
   'OPT-Bandst,JVASP-64130.zip,https://ndownloader.figshare.com/files/23977556',
   'DFT-SCF,JVASP-64130.zip,https://ndownloader.figshare.com/files/23472653'],
  'nat': 6,
  'bulk_modulus_kv': 'na',
  'shear_modulus_gv': 'na',
  'mbj_bandgap': 'na',
  'hse_gap': 'na',
  'reference': 'auid-fc3a2c49e0281fa2',
  'search': '-Ba-Mo-V'},
 {'jid': 'JVASP-3252',
  'spg_number': '164',
  'spg_symbol': 'P-3m1',
  'formula': 'Sm2SeO2',
  'formation_energy_peratom': -3.24311,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 2.316,
  'atoms': {'lattice_mat': [[1.9707299749355924, -3.413403869350188, 0.0],
    [1.9707299749355924, 3.413403869350188, 0.0],
    [0.0, 0.0, 6.958026237035407]],
   'coords': [[1.97073, 1.1378022755999782, 2.0089873442119],
    [1.97073, -1.1378022755999782, 4.949042655788098],
    [0.0, 0.0, 0.0],
    [1.97073, 1.1378022755999782, 4.355062352460832],
    [1.97073, -1.1378022755999782, 2.6029676475391685]],
   'elements': ['Sm', 'Sm', 'Se', 'O', 'O'],
   'abc': [3.941456, 3.941456, 6.95803],
   'angles': [90.0, 90.0, 119.9999],
   'cartesian': True,
   'props': ['', '', '', '', '']},
  'slme': 0.57,
  'magmom_oszicar': 0.0,
  'spillage': 'na',
  'elastic_tensor': [[182.7, 82.1, 71.6, 0.0, 2.9, 0.0],
   [82.1, 182.7, 71.6, 0.0, -2.9, 0.0],
   [71.6, 71.6, 185.0, 0.0, 0.0, 0.0],
   [0.0, 0.0, 0.0, 50.3, 0.0, 2.9],
   [2.9, -2.9, 0.0, 0.0, 70.3, 0.0],
   [0.0, 0.0, 0.0, 2.9, 0.0, 70.3]],
  'effective_masses_300K': {'p': [0.68, 0.68, 3.37], 'n': [0.52, 0.52, 0.91]},
  'kpoint_length_unit': 25,
  'maxdiff_mesh': 'na',
  'maxdiff_bz': 'na',
  'encut': 850,
  'optb88vdw_total_energy': -5.71036,
  'epsx': 5.8119,
  'epsy': 5.8119,
  'epsz': 5.9839,
  'mepsx': 4.8562,
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  'mepsz': 4.9942,
  'modes': [-0.02,
   -0.02,
   0.03,
   104.28,
   104.28,
   133.8,
   133.8,
   172.12,
   194.23,
   339.66,
   339.66,
   402.22,
   402.22,
   403.11,
   431.79],
  'magmom_outcar': 0.0,
  'max_efg': 46.921,
  'avg_elec_mass': 0.65,
  'avg_hole_mass': 1.5766666666666669,
  'icsd': '25807',
  'dfpt_piezo_max_eij': 0.0,
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  'dfpt_piezo_max_dielectric': 14.46086506,
  'dfpt_piezo_max_dielectric_electronic': 5.5835479,
  'dfpt_piezo_max_dielectric_ionic': 8.88405351,
  'max_ir_mode': 1.09,
  'min_ir_mode': 0.12,
  'n-Seebeck': -195.43666666666664,
  'p-Seebeck': 263.81666666666666,
  'n-powerfact': 1592.5366666666669,
  'p-powerfact': 2100.3333333333335,
  'ncond': 42101.14333333333,
  'pcond': 27990.796666666665,
  'nkappa': 143599170000000.03,
  'pkappa': 154869712333333.34,
  'ehull': 0.0,
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  'dimensionality': '3D-bulk',
  'efg': [['Sm',
    'd',
    '-0.946',
    '0.0',
    '-0.0',
    '0.0',
    '-0.942',
    '0.0',
    '-0.0',
    '0.0',
    '1.888'],
   ['Se',
    'a',
    '-23.461',
    '0.0',
    '0.0',
    '0.0',
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    '0.0',
    '-0.0',
    '46.921'],
   ['O',
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    '8.015',
    '0.0',
    '0.0',
    '0.0',
    '8.013',
    '0.0',
    '0.0',
    '0.0',
    '-16.028']],
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  'density': 7.303,
  'poisson': 0.27,
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   'DFPT,JVASP-3252.zip,https://ndownloader.figshare.com/files/22943528',
   'OPT-LOPTICS,JVASP-3252.zip,https://ndownloader.figshare.com/files/24040199',
   'OPT-Bandst,JVASP-3252.zip,https://ndownloader.figshare.com/files/23714237',
   'TBMBJ,JVASP-3252.zip,https://ndownloader.figshare.com/files/23571356',
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  'nat': 5,
  'bulk_modulus_kv': 111.22,
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  'reference': 'mp-13972',
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 {'jid': 'JVASP-14081',
  'spg_number': '150',
  'spg_symbol': 'P321',
  'formula': 'PdF3',
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  'optb88vdw_bandgap': 0.0,
  'atoms': {'lattice_mat': [[2.553818442817264, -4.423343034376095, 1e-16],
    [2.553818442817264, 4.423343034376095, -1e-16],
    [0.0, 2e-16, 7.418899653513718]],
   'coords': [[2.55382, -1.4744496155599716, 4.872375466315626],
    [2.55382, 1.4744496155599713, 2.5465245336843787],
    [0.0, 0.0, 0.0],
    [3.5016808738106016, 0.21714706484672025, 1.3625815318622179],
    [0.9910346922721246, 1.2822259837309573, 1.3625815318622179],
    [3.1687444339172712, 2.9239669514223223, 1.3625815318622179],
    [1.6556897953320737, -2.86773496118332, 3.70945],
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   'elements': ['Pd', 'Pd', 'Pd', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F'],
   'abc': [5.107635, 5.107635, 7.4189],
   'angles': [90.0, 90.0, 119.9999],
   'cartesian': True,
   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},
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  'magmom_oszicar': 1.076,
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  'kpoint_length_unit': 40,
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  'optb88vdw_total_energy': -1.69769,
  'epsx': 44.9039,
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  'epsz': 41.4452,
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  'avg_elec_mass': 0.0,
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  'icsd': '29135',
  'dfpt_piezo_max_eij': 'na',
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  'max_ir_mode': 'na',
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  'n-Seebeck': -31.98,
  'p-Seebeck': -31.53,
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  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-14081.xml target='_blank' >JVASP-14081</a>",
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  'crys': 'trigonal',
  'density': 4.857,
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  'hse_gap': 'na',
  'reference': 'mp-14112',
  'search': '-F-Pd'},
 {'jid': 'JVASP-98173',
  'spg_number': '63',
  'spg_symbol': 'Cmcm',
  'formula': 'HfTlCuS3',
  'formation_energy_peratom': -1.10593,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.854,
  'atoms': {'lattice_mat': [[3.705263769882945, -0.0, 0.0],
    [-1.8526318849414725, 7.072946005039309, -0.0],
    [0.0, 0.0, 9.764227991989728]],
   'coords': [[0.0, 0.0, 4.882115],
    [0.0, 0.0, 0.0],
    [-1.3201248532263686e-14, 3.6265118725672116, 2.4410575],
    [1.8526300000000135, 3.446438127432785, 7.3231725],
    [-3.296015369431408e-17, 6.481954670958062, 7.3231725],
    [1.8526299999999993, 0.5909953290419379, 2.4410575],
    [-1.8526301443740844e-08, 5.336681819591259, 5.3302976887704006],
    [1.8526300185263012, 1.7362681804087392, 4.433932311229597],
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    [-1.8526301475979074e-08, 0.8500520132042112, 7.3231725],
    [1.8526300185263018, 6.222897986795788, 2.4410575],
    [-1.8526301443740844e-08, 5.336681819591259, 9.3160473112296]],
   'elements': ['Hf',
    'Hf',
    'Tl',
    'Tl',
    'Cu',
    'Cu',
    'S',
    'S',
    'S',
    'S',
    'S',
    'S'],
   'abc': [3.70526, 7.311557, 9.76423],
   'angles': [90.0, 90.0, 104.6778],
   'cartesian': True,
   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},
  'slme': 'na',
  'magmom_oszicar': 0.0,
  'spillage': 'na',
  'elastic_tensor': 'na',
  'effective_masses_300K': {'p': 'na', 'n': 'na'},
  'kpoint_length_unit': 40,
  'maxdiff_mesh': 'na',
  'maxdiff_bz': 'na',
  'encut': 500,
  'optb88vdw_total_energy': -3.33771,
  'epsx': 'na',
  'epsy': 'na',
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  'modes': 'na',
  'magmom_outcar': 0.0,
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  'avg_elec_mass': 'na',
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  'icsd': '82562',
  'dfpt_piezo_max_eij': 'na',
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  'dfpt_piezo_max_dielectric': 'na',
  'dfpt_piezo_max_dielectric_electronic': 'na',
  'dfpt_piezo_max_dielectric_ionic': 'na',
  'max_ir_mode': 'na',
  'min_ir_mode': 'na',
  'n-Seebeck': 'na',
  'p-Seebeck': 'na',
  'n-powerfact': 'na',
  'p-powerfact': 'na',
  'ncond': 'na',
  'pcond': 'na',
  'nkappa': 'na',
  'pkappa': 'na',
  'ehull': -0.0,
  'Tc_supercon': 'na',
  'dimensionality': 'intercalated ion',
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  'typ': 'bulk',
  'exfoliation_energy': 'na',
  'spg': '63',
  'crys': 'orthorhombic',
  'density': 7.042,
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  'raw_files': [],
  'nat': 12,
  'bulk_modulus_kv': 'na',
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  'mbj_bandgap': 'na',
  'hse_gap': 'na',
  'reference': 'mp-9396',
  'search': '-Cu-Hf-S-Tl'},
 {'jid': 'JVASP-1837',
  'spg_number': '166',
  'spg_symbol': 'R-3m',
  'formula': 'LiYSe2',
  'formation_energy_peratom': -1.80991,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 1.599,
  'atoms': {'lattice_mat': [[3.862866822379411,
     -0.005867929315839,
     5.672663975123154],
    [1.7437061629630741, 3.446920870794632, 5.672663976461059],
    [-0.0095600612498436, -0.0058679295270942, 6.862999614072207]],
   'coords': [[2.7985100000000003, 1.7175900000000002, 9.10416],
    [0.0, 0.0, 0.0],
    [1.3904735217468884, 0.8534053536408863, 4.523511946624708],
    [4.206546478253112, 2.5817746463591136, 13.684808053375292]],
   'elements': ['Li', 'Y', 'Se', 'Se'],
   'abc': [6.863007, 6.863006, 6.863009],
   'angles': [34.3332, 34.3332, 34.3332],
   'cartesian': True,
   'props': ['', '', '', '']},
  'slme': 'na',
  'magmom_oszicar': 0.0,
  'spillage': 'na',
  'elastic_tensor': [[98.5, 28.0, 22.3, 0.0, 2.6, 0.0],
   [28.0, 98.5, 22.3, 0.0, -2.6, 0.0],
   [22.3, 22.3, 70.1, 0.0, 0.0, 0.0],
   [0.0, 0.0, 0.0, 35.3, 0.0, 2.6],
   [2.6, -2.6, 0.0, 0.0, 20.0, 0.0],
   [0.0, 0.0, 0.0, 2.6, 0.0, 20.0]],
  'effective_masses_300K': {'p': [1.66, 1.73, 0.48], 'n': [0.5, 0.49, 0.57]},
  'kpoint_length_unit': 30,
  'maxdiff_mesh': 'na',
  'maxdiff_bz': 'na',
  'encut': 800,
  'optb88vdw_total_energy': -3.9352,
  'epsx': 7.465,
  'epsy': 7.5004,
  'epsz': 6.9212,
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   -58.41,
   -17.2,
   -12.51,
   -0.07,
   0.03,
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   141.01,
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  'max_efg': 2.489,
  'avg_elec_mass': 0.52,
  'avg_hole_mass': 1.2899999999999998,
  'icsd': '44963',
  'dfpt_piezo_max_eij': 0.0,
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  'dfpt_piezo_max_dielectric': 19.988484,
  'dfpt_piezo_max_dielectric_electronic': 7.22624552,
  'dfpt_piezo_max_dielectric_ionic': 12.76223848,
  'max_ir_mode': 1.46,
  'min_ir_mode': 0.33,
  'n-Seebeck': -234.09333333333333,
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  'n-powerfact': 2908.31,
  'p-powerfact': 1854.0166666666664,
  'ncond': 52841.12333333333,
  'pcond': 35202.62666666666,
  'nkappa': 232209663333333.34,
  'pkappa': 152697889999999.97,
  'ehull': 0.0,
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  'dimensionality': 'intercalated ion',
  'efg': [['Li',
    'b',
    '-0.068',
    '0.014',
    '0.074',
    '0.014',
    '-0.083',
    '0.046',
    '0.074',
    '0.046',
    '0.151'],
   ['Se',
    'c',
    '1.127',
    '-0.231',
    '-1.228',
    '-0.231',
    '1.362',
    '-0.753',
    '-1.228',
    '-0.753',
    '-2.489'],
   ['Y',
    'a',
    '-0.743',
    '0.154',
    '0.81',
    '0.154',
    '-0.9',
    '0.498',
    '0.81',
    '0.498',
    '1.643']],
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  'typ': 'bulk',
  'exfoliation_energy': 'na',
  'spg': '166',
  'crys': 'trigonal',
  'density': 4.595,
  'poisson': 0.25,
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   'DFPT,JVASP-1837.zip,https://ndownloader.figshare.com/files/22942415',
   'OPT-LOPTICS,JVASP-1837.zip,https://ndownloader.figshare.com/files/24038228',
   'OPT-Bandst,JVASP-1837.zip,https://ndownloader.figshare.com/files/23711738',
   'TBMBJ,JVASP-1837.zip,https://ndownloader.figshare.com/files/23573339',
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  'nat': 4,
  'bulk_modulus_kv': 45.81,
  'shear_modulus_gv': 28.03,
  'mbj_bandgap': 'na',
  'hse_gap': 'na',
  'reference': 'mp-15794',
  'search': '-Li-Se-Y'},
 {'jid': 'JVASP-48383',
  'spg_number': '63',
  'spg_symbol': 'Cmcm',
  'formula': 'NaFePO4',
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  'func': 'OptB88vdW',
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  'atoms': {'lattice_mat': [[2.719421627743509, 4.217623259375101, -0.0],
    [-2.719421627743509, 4.217623259375101, -0.0],
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   'coords': [[-4.719856140517495e-17, 2.651319397714345, 5.107035],
    [-1.0375957347613221e-16, 5.783920602285655, 1.702345],
    [0.0, 0.0, 0.0],
    [0.0, 0.0, 3.40469],
    [5.443844992745609e-17, 2.840393616307971, 1.702345],
    [-1.0315947714010645e-16, 5.5948463836920315, 5.107035],
    [-1.2743919384130966, 3.7499217007089154, 1.702345],
    [-1.274391938413097, 4.685318299291085, 5.107035],
    [1.3269994451110994e-17, 1.9411633108571271, 0.45150683205651326],
    [1.3269994451110994e-17, 1.9411633108571271, 2.953183167943488],
    [3.5451032761539364e-17, 6.494076689142871, 3.8561968320565123],
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   'elements': ['Na',
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    'O',
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    'O',
    'O',
    'O',
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  'icsd': '647114,105467,105468,647109,647119',
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  'dfpt_piezo_max_dij': 'na',
  'dfpt_piezo_max_dielectric': 'na',
  'dfpt_piezo_max_dielectric_electronic': 'na',
  'dfpt_piezo_max_dielectric_ionic': 'na',
  'max_ir_mode': 'na',
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  'n-Seebeck': -7.926666666666667,
  'p-Seebeck': -7.68,
  'n-powerfact': 110.07333333333334,
  'p-powerfact': 103.97666666666667,
  'ncond': 1752398.3333333333,
  'pcond': 1751069.9000000001,
  'nkappa': 2852829033333332.5,
  'pkappa': 2846679466666666.5,
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  'dimensionality': '3D-bulk',
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    '0.0',
    '0.0',
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    '0.0',
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   ['Ni',
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    '1.728',
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    '4.629',
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    '0.0',
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    '1.892']],
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 {'jid': 'JVASP-64092',
  'spg_number': '216',
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  'formula': 'Ba4TiNb',
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  'atoms': {'lattice_mat': [[0.0, 4.917242744246381, 4.917242744246381],
    [4.917242744246381, -0.0, 4.917242744246381],
    [4.917242744246381, 4.917242744246381, 0.0]],
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    [6.145267723763225, 6.145267723763225, 6.145267723763225],
    [3.6892122762367396, 6.145267723763225, 3.689212276236739],
    [3.689212276236739, 3.689212276236739, 6.145267723763225],
    [0.0, 0.0, 0.0],
    [2.45862, 2.45862, 2.45862]],
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   'abc': [6.954027, 6.954027, 6.954027],
   'angles': [60.0, 60.0, 60.0],
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   'props': ['', '', '', '', '', '']},
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  'max_ir_mode': 'na',
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  'ncond': 'na',
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  'ehull': 1.3415,
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 {'jid': 'JVASP-43079',
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   'abc': [3.89402, 3.89402, 6.84097],
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  'reference': 'mp-774712',
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 {'jid': 'JVASP-64428',
  'spg_number': '216',
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  'formula': 'Ba4NaRh',
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 {'jid': 'JVASP-90580',
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  'formula': 'ZrSn',
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 {'jid': 'JVASP-50935',
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   'TBMBJ,JVASP-50935.zip,https://ndownloader.figshare.com/files/23651591',
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 {'jid': 'JVASP-64185',
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 {'jid': 'JVASP-22698',
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  'formula': 'LiAgF2',
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 {'jid': 'JVASP-64004',
  'spg_number': '216',
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  'formula': 'Ba4BiTe',
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 {'jid': 'JVASP-64783',
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  'formula': 'Ba4MgGe',
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 {'jid': 'JVASP-64046',
  'spg_number': '216',
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  'formula': 'Ba4LiRh',
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  'atoms': {'lattice_mat': [[0.0, 4.93462224483416, 4.93462224483416],
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   'abc': [6.978607, 6.978607, 6.978607],
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 {'jid': 'JVASP-37168',
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 {'jid': 'JVASP-50807',
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 {'jid': 'JVASP-86899',
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 {'jid': 'JVASP-90040',
  'spg_number': '189',
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  'reference': 'mp-1080518',
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 {'jid': 'JVASP-64241',
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   'angles': [60.0, 60.0, 60.0],
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   'OPT-Bandst,JVASP-64241.zip,https://ndownloader.figshare.com/files/23978039',
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 {'jid': 'JVASP-43523',
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 {'jid': 'JVASP-92194',
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 {'jid': 'JVASP-64668',
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 {'jid': 'JVASP-50107',
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 {'jid': 'JVASP-47760',
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 {'jid': 'JVASP-65020',
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 {'jid': 'JVASP-91608',
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  'reference': 'mp-1099253',
  'search': '-Mg-Ni-O'},
 {'jid': 'JVASP-48576',
  'spg_number': '1',
  'spg_symbol': 'P1',
  'formula': 'Li5Ti2Co3O10',
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  'func': 'OptB88vdW',
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    'O',
    'O',
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   'angles': [71.9468, 71.3939, 81.4214],
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   'props': ['',
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 {'jid': 'JVASP-3096',
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 {'jid': 'JVASP-22617',
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 {'jid': 'JVASP-64378',
  'spg_number': '216',
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  'reference': 'auid-4935d13c102a9400',
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 {'jid': 'JVASP-85271',
  'spg_number': '164',
  'spg_symbol': 'P-3m1',
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 {'jid': 'JVASP-48745',
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 {'jid': 'JVASP-5059',
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 {'jid': 'JVASP-52544',
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  'pkappa': 18761038666666.668,
  'ehull': 0.0691,
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  'spg': '15',
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   'TBMBJ,JVASP-52544.zip,https://ndownloader.figshare.com/files/23665982',
   'DFT-SCF,JVASP-52544.zip,https://ndownloader.figshare.com/files/23416241'],
  'nat': 20,
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  'reference': 'mp-752677',
  'search': '-Ba-Br-Y'},
 {'jid': 'JVASP-64862',
  'spg_number': '216',
  'spg_symbol': 'F-43m',
  'formula': 'Ba4TlZn',
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  'func': 'OptB88vdW',
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    [3.8083477267885084, 3.8083477267885084, 6.337992273211528],
    [2.536585, 2.536585, 2.536585],
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   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Tl', 'Zn'],
   'abc': [7.174546, 7.174546, 7.174546],
   'angles': [60.0, 60.0, 60.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '']},
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  'kpoint_length_unit': 80,
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  'dfpt_piezo_max_dielectric_ionic': 'na',
  'max_ir_mode': 'na',
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  'p-Seebeck': 'na',
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  'ncond': 'na',
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  'ehull': 0.6127,
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 {'jid': 'JVASP-90713',
  'spg_number': '129',
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 {'jid': 'JVASP-50463',
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 {'jid': 'JVASP-97853',
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 {'jid': 'JVASP-48232',
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  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86274.xml target='_blank' >JVASP-86274</a>",
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  'density': 3.389,
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 {'jid': 'JVASP-44064',
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   'angles': [80.8167, 99.1833, 59.9403],
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 {'jid': 'JVASP-88825',
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 {'jid': 'JVASP-90768',
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 {'jid': 'JVASP-42657',
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 {'jid': 'JVASP-4492',
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 {'jid': 'JVASP-91794',
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 {'jid': 'JVASP-42804',
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 {'jid': 'JVASP-86845',
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 {'jid': 'JVASP-97500',
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 {'jid': 'JVASP-14740',
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 {'jid': 'JVASP-47623',
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 {'jid': 'JVASP-85447',
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 {'jid': 'JVASP-90336',
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 {'jid': 'JVASP-107736',
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 {'jid': 'JVASP-41360',
  'spg_number': '225',
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 {'jid': 'JVASP-42721',
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  'formula': 'LiFe2O2F3',
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 {'jid': 'JVASP-65102',
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 {'jid': 'JVASP-86779',
  'spg_number': '166',
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   'elements': ['Ni', 'Ni', 'Sn', 'Sn', 'Sn', 'Sn', 'Au'],
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 {'jid': 'JVASP-86678',
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   'DFT-SCF,JVASP-86678.zip,https://ndownloader.figshare.com/files/23568107'],
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  'reference': 'mp-568049',
  'search': '-Mg-Nd-Si'},
 {'jid': 'JVASP-64585',
  'spg_number': '216',
  'spg_symbol': 'F-43m',
  'formula': 'Ba4LaGe',
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    [2.54287, 2.54287, 2.54287]],
   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'La', 'Ge'],
   'abc': [7.192322, 7.192322, 7.192322],
   'angles': [60.0, 60.0, 60.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '']},
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  'optb88vdw_total_energy': 0.06931,
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   'DFT-SCF,JVASP-64585.zip,https://ndownloader.figshare.com/files/23474174'],
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 {'jid': 'JVASP-49949',
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    'O',
    'O',
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   'abc': [7.853538, 7.853538, 7.853538],
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   'n': [32.31, 32.31, 32.3]},
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 {'jid': 'JVASP-91746',
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 {'jid': 'JVASP-97379',
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 {'jid': 'JVASP-86369',
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  'search': '-La-Zn'},
 {'jid': 'JVASP-91989',
  'spg_number': '194',
  'spg_symbol': 'P6_3/mmc',
  'formula': 'Tc3Pd',
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   'elements': ['Tc', 'Tc', 'Tc', 'Tc', 'Tc', 'Tc', 'Pd', 'Pd'],
   'abc': [5.53293, 5.532929, 4.38805],
   'angles': [90.0, 90.0, 119.9999],
   'cartesian': True,
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  'kpoint_length_unit': 95,
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  'optb88vdw_total_energy': -6.07953,
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  'max_ir_mode': 'na',
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 {'jid': 'JVASP-86026',
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   'elements': ['La',
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   'abc': [3.958488, 3.958486, 13.413383],
   'angles': [98.4854, 98.4854, 90.0],
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  'reference': 'mp-566426',
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 {'jid': 'JVASP-85365',
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  'formula': 'Fe11Co5',
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  'reference': 'mp-601848',
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 {'jid': 'JVASP-42540',
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  'formula': 'Mn6O7F5',
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   'elements': ['Mn',
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   'angles': [90.1691, 89.8309, 93.3838],
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   'props': ['',
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 {'jid': 'JVASP-88121',
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 {'jid': 'JVASP-4591',
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 {'jid': 'JVASP-98226',
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 {'jid': 'JVASP-85785',
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   'angles': [90.0, 116.2016, 90.0],
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 {'jid': 'JVASP-87103',
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 {'jid': 'JVASP-38306',
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 {'jid': 'JVASP-42221',
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 {'jid': 'JVASP-85713',
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   [0.0, -0.0, 0.0, -0.0, 0.0, 2.1]],
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  'icsd': '98020',
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 {'jid': 'JVASP-87207',
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    [4.114325587976478, 2.2410137312758716, 3.6012482435174897]],
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    'Se',
    'Se',
    'O',
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    'O',
    'O',
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    'O',
    'O',
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 {'jid': 'JVASP-90168',
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 {'jid': 'JVASP-37035',
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 {'jid': 'JVASP-97801',
  'spg_number': '127',
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  'formula': 'Yb2InCu2',
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   'elements': ['Yb', 'Yb', 'Yb', 'Yb', 'In', 'In', 'Cu', 'Cu', 'Cu', 'Cu'],
   'abc': [3.71794, 7.42931, 7.42931],
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   'props': ['', '', '', '', '', '', '', '', '', '']},
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 {'jid': 'JVASP-64946',
  'spg_number': '216',
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  'formula': 'BeNi4Ru',
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 {'jid': 'JVASP-64188',
  'spg_number': '216',
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 {'jid': 'JVASP-88512',
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 {'jid': 'JVASP-90627',
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 {'jid': 'JVASP-86502',
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 {'jid': 'JVASP-63915',
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 {'jid': 'JVASP-37194',
  'spg_number': '216',
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  'formula': 'Mn2SiRu',
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 {'jid': 'JVASP-37189',
  'spg_number': '225',
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  'formula': 'Mn3Ga',
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   'elements': ['Mn', 'Mn', 'Mn', 'Ga'],
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   'props': ['', '', '', '']},
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 {'jid': 'JVASP-37044',
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   'abc': [4.10303, 4.10303, 4.10303],
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 {'jid': 'JVASP-37051',
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 {'jid': 'JVASP-28636',
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   'elements': ['Mo',
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   'abc': [3.25736, 3.257363, 34.3478],
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 {'jid': 'JVASP-97916',
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 {'jid': 'JVASP-18944',
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 {'jid': 'JVASP-64985',
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  'n-powerfact': 84.22,
  'p-powerfact': 138.7,
  'ncond': 616821.02,
  'pcond': 622178.19,
  'nkappa': 1258662799999999.8,
  'pkappa': 1255941200000000.0,
  'ehull': 0.2089,
  'Tc_supercon': 'na',
  'dimensionality': '3D-bulk',
  'efg': [],
  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-37049.xml target='_blank' >JVASP-37049</a>",
  'typ': 'bulk',
  'exfoliation_energy': 'na',
  'spg': '216',
  'crys': 'cubic',
  'density': 6.386,
  'poisson': 'na',
  'raw_files': ['OPT-LOPTICS,JVASP-37049.zip,https://ndownloader.figshare.com/files/24290549',
   'OPT-Bandst,JVASP-37049.zip,https://ndownloader.figshare.com/files/23885381',
   'DFT-SCF,JVASP-37049.zip,https://ndownloader.figshare.com/files/23353169'],
  'nat': 4,
  'bulk_modulus_kv': 'na',
  'shear_modulus_gv': 'na',
  'mbj_bandgap': 'na',
  'hse_gap': 'na',
  'reference': 'mp-999053',
  'search': '-Ga-Ni-Ti'},
 {'jid': 'JVASP-15260',
  'spg_number': '216',
  'spg_symbol': 'F-43m',
  'formula': 'Li2GaPt',
  'formation_energy_peratom': -0.69134,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.0,
  'atoms': {'lattice_mat': [[3.702487021116177,
     6.664505e-10,
     2.1376324978877292],
    [1.2341620091537202, 3.4907386417261073, 2.137632497887729],
    [-2.5749678e-09, -1.8207775e-09, 4.2752640046954085]],
   'coords': [[2.468325, 1.74537, 4.27526],
    [1.2341625, 0.872685, 2.13763],
    [3.7024874999999997, 2.618055, 6.412890000000001],
    [0.0, 0.0, 0.0]],
   'elements': ['Li', 'Li', 'Ga', 'Pt'],
   'abc': [4.275265, 4.275264, 4.27526],
   'angles': [60.0, 60.0, 60.0001],
   'cartesian': True,
   'props': ['', '', '', '']},
  'slme': 'na',
  'magmom_oszicar': 0.0,
  'spillage': 0.657,
  'elastic_tensor': 'na',
  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},
  'kpoint_length_unit': 70,
  'maxdiff_mesh': 'na',
  'maxdiff_bz': 'na',
  'encut': 800,
  'optb88vdw_total_energy': -1.88062,
  'epsx': 44.3218,
  'epsy': 44.3218,
  'epsz': 44.3218,
  'mepsx': 'na',
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  'avg_elec_mass': 0.0,
  'avg_hole_mass': 0.0,
  'icsd': '106713,107086',
  'dfpt_piezo_max_eij': 'na',
  'dfpt_piezo_max_dij': 'na',
  'dfpt_piezo_max_dielectric': 'na',
  'dfpt_piezo_max_dielectric_electronic': 'na',
  'dfpt_piezo_max_dielectric_ionic': 'na',
  'max_ir_mode': 'na',
  'min_ir_mode': 'na',
  'n-Seebeck': -5.36,
  'p-Seebeck': -5.419999999999999,
  'n-powerfact': 306.35,
  'p-powerfact': 312.45,
  'ncond': 10674808.333333334,
  'pcond': 10643009.0,
  'nkappa': 1.5578284666666666e+16,
  'pkappa': 1.5537736666666662e+16,
  'ehull': 0.0,
  'Tc_supercon': 'na',
  'dimensionality': 'intercalated ion',
  'efg': [],
  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-15260.xml target='_blank' >JVASP-15260</a>",
  'typ': 'bulk',
  'exfoliation_energy': 'na',
  'spg': '216',
  'crys': 'cubic',
  'density': 8.375,
  'poisson': 'na',
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   'OPT-Bandst,JVASP-15260.zip,https://ndownloader.figshare.com/files/23789450'],
  'nat': 4,
  'bulk_modulus_kv': 'na',
  'shear_modulus_gv': 'na',
  'mbj_bandgap': 'na',
  'hse_gap': 'na',
  'reference': 'mp-3726',
  'search': '-Ga-Li-Pt'},
 {'jid': 'JVASP-64429',
  'spg_number': '216',
  'spg_symbol': 'F-43m',
  'formula': 'Ba4LiSn',
  'formation_energy_peratom': 0.22923,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.0,
  'atoms': {'lattice_mat': [[-0.0, 5.088248159981271, 5.088248159981271],
    [5.088248159981271, 0.0, 5.088248159981271],
    [5.088248159981271, 5.088248159981271, 0.0]],
   'coords': [[6.377431261911027, 3.799073826338995, 3.799073826338995],
    [6.377431261911027, 6.377431261911027, 6.377431261911027],
    [3.799073826338995, 6.377431261911027, 3.799073826338995],
    [3.799073826338995, 3.799073826338995, 6.377431261911027],
    [2.544125, 2.544125, 2.544125],
    [0.0, 0.0, 0.0]],
   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Li', 'Sn'],
   'abc': [7.195872, 7.195872, 7.195872],
   'angles': [60.0, 60.0, 60.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '']},
  'slme': 'na',
  'magmom_oszicar': 0.0,
  'spillage': 'na',
  'elastic_tensor': 'na',
  'effective_masses_300K': {'p': 'na', 'n': 'na'},
  'kpoint_length_unit': 55,
  'maxdiff_mesh': 'na',
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  'encut': 750,
  'optb88vdw_total_energy': 0.19928,
  'epsx': 128.4032,
  'epsy': 128.4032,
  'epsz': 128.4032,
  'mepsx': 'na',
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  'magmom_outcar': 0.0,
  'max_efg': 'na',
  'avg_elec_mass': 'na',
  'avg_hole_mass': 'na',
  'icsd': '',
  'dfpt_piezo_max_eij': 'na',
  'dfpt_piezo_max_dij': 'na',
  'dfpt_piezo_max_dielectric': 'na',
  'dfpt_piezo_max_dielectric_electronic': 'na',
  'dfpt_piezo_max_dielectric_ionic': 'na',
  'max_ir_mode': 'na',
  'min_ir_mode': 'na',
  'n-Seebeck': 'na',
  'p-Seebeck': 'na',
  'n-powerfact': 'na',
  'p-powerfact': 'na',
  'ncond': 'na',
  'pcond': 'na',
  'nkappa': 'na',
  'pkappa': 'na',
  'ehull': 0.582,
  'Tc_supercon': 'na',
  'dimensionality': 'intercalated ion',
  'efg': [],
  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64429.xml target='_blank' >JVASP-64429</a>",
  'typ': 'bulk',
  'exfoliation_energy': 'na',
  'spg': '216',
  'crys': 'cubic',
  'density': 4.254,
  'poisson': 'na',
  'raw_files': ['OPT-LOPTICS,JVASP-64429.zip,https://ndownloader.figshare.com/files/24862304',
   'OPT-Bandst,JVASP-64429.zip,https://ndownloader.figshare.com/files/23973857',
   'DFT-SCF,JVASP-64429.zip,https://ndownloader.figshare.com/files/23473847'],
  'nat': 6,
  'bulk_modulus_kv': 'na',
  'shear_modulus_gv': 'na',
  'mbj_bandgap': 'na',
  'hse_gap': 'na',
  'reference': 'auid-5a7e8acc79612c54',
  'search': '-Ba-Li-Sn'},
 {'jid': 'JVASP-87040',
  'spg_number': '15',
  'spg_symbol': 'C2/c',
  'formula': 'VP4',
  'formation_energy_peratom': -0.3635,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.0,
  'atoms': {'lattice_mat': [[4.78251910942328,
     -0.0163816369029431,
     2.2871031484788147],
    [1.889190408085675, 5.505504170650594, 0.9034512202237881],
    [0.0088515725195908, -0.0081903133493044, 6.125362571601327]],
   'coords': [[0.7784041561965825, 1.368184991810643, 5.729641183102422],
    [5.902155843803418, 4.112745008189357, 3.5862688168975776],
    [2.969525951412136, 1.696368839512263, 4.818193568444033],
    [4.894949834409022, 1.0236211604905192, 5.7389710690752125],
    [1.5012125681766437, 1.7766599554036369, 1.8089408722535787],
    [3.3766256409220503, 0.9597100282142519, 2.705802162031303],
    [5.179347431823356, 3.704270044596363, 7.5069691277464194],
    [3.3039343590779486, 4.521219971785747, 6.6101078379686955],
    [1.785610165590977, 4.45730883950948, 3.576938930924788],
    [3.7110340485878655, 3.7845611604877383, 4.497716431555966]],
   'elements': ['V', 'V', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'],
   'abc': [5.301282, 5.890313, 6.125372],
   'angles': [81.2228, 64.359, 69.352],
   'cartesian': True,
   'props': ['', '', '', '', '', '', '', '', '', '']},
  'slme': 'na',
  'magmom_oszicar': 0.0,
  'spillage': 'na',
  'elastic_tensor': [[232.9, 86.8, 29.1, 0.0, 9.2, 0.0],
   [86.8, 257.5, 38.3, -0.0, -19.3, 0.0],
   [29.1, 38.3, 231.3, -0.0, -28.4, -0.0],
   [0.0, -0.0, -0.0, 129.0, 0.0, 0.8],
   [9.2, -19.3, -28.4, 0.0, 72.3, -0.0],
   [0.0, 0.0, -0.0, 0.8, -0.0, 35.5]],
  'effective_masses_300K': {'p': 'na', 'n': 'na'},
  'kpoint_length_unit': 50,
  'maxdiff_mesh': 'na',
  'maxdiff_bz': 'na',
  'encut': 700,
  'optb88vdw_total_energy': -4.69268,
  'epsx': 58.628,
  'epsy': 74.5699,
  'epsz': 71.7163,
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  'max_efg': 'na',
  'avg_elec_mass': 'na',
  'avg_hole_mass': 'na',
  'icsd': '38315',
  'dfpt_piezo_max_eij': 'na',
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  'dfpt_piezo_max_dielectric': 'na',
  'dfpt_piezo_max_dielectric_electronic': 'na',
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  'max_ir_mode': 'na',
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  'n-Seebeck': 'na',
  'p-Seebeck': 'na',
  'n-powerfact': 'na',
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  'ncond': 'na',
  'pcond': 'na',
  'nkappa': 'na',
  'pkappa': 'na',
  'ehull': 0.0,
  'Tc_supercon': 'na',
  'dimensionality': '1D-bulk',
  'efg': [],
  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-87040.xml target='_blank' >JVASP-87040</a>",
  'typ': 'bulk',
  'exfoliation_energy': 'na',
  'spg': '15',
  'crys': 'monoclinic',
  'density': 3.598,
  'poisson': 0.22,
  'raw_files': ['OPT-LOPTICS,JVASP-87040.zip,https://ndownloader.figshare.com/files/25257497',
   'OPT-Bandst,JVASP-87040.zip,https://ndownloader.figshare.com/files/24011726',
   'DFT-SCF,JVASP-87040.zip,https://ndownloader.figshare.com/files/23568851'],
  'nat': 10,
  'bulk_modulus_kv': 114.46,
  'shear_modulus_gv': 85.19,
  'mbj_bandgap': 'na',
  'hse_gap': 'na',
  'reference': 'mp-8251',
  'search': '-P-V'},
 {'jid': 'JVASP-16080',
  'spg_number': '225',
  'spg_symbol': 'Fm-3m',
  'formula': 'Mn',
  'formation_energy_peratom': 0.07558,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.0,
  'atoms': {'lattice_mat': [[2.142781922896109,
     -8.823562e-10,
     1.2371357802365175],
    [0.7142609726349162, 2.0202345250669245, 1.2371357802365175],
    [-0.0, 0.0, 2.474271560473035]],
   'coords': [[0.0, 0.0, 0.0]],
   'elements': ['Mn'],
   'abc': [2.474272, 2.47427, 2.47427],
   'angles': [59.9999, 59.9999, 59.9999],
   'cartesian': True,
   'props': ['']},
  'slme': 'na',
  'magmom_oszicar': 0.0,
  'spillage': 'na',
  'elastic_tensor': [[382.0, 230.7, 230.7, -0.0, 0.0, -0.0],
   [230.7, 382.0, 230.7, 0.0, -0.0, -0.0],
   [230.7, 230.7, 382.0, 0.0, 0.0, -0.0],
   [-0.0, 0.0, 0.0, 162.0, 0.0, -0.0],
   [0.0, -0.0, 0.0, -0.0, 162.0, 0.0],
   [-0.0, -0.0, -0.0, -0.0, 0.0, 162.0]],
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  'kpoint_length_unit': 45,
  'maxdiff_mesh': 'na',
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  'encut': 500,
  'optb88vdw_total_energy': -5.56474,
  'epsx': 127.4387,
  'epsy': 127.4388,
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  'mepsx': 'na',
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  'modes': [0.05, 0.05, 0.05, 158.21, 254.44],
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  'icsd': '41509',
  'dfpt_piezo_max_eij': 'na',
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  'n-Seebeck': -2.65,
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  'n-powerfact': 105.58,
  'p-powerfact': 105.31,
  'ncond': 15027475.333333334,
  'pcond': 15023093.666666666,
  'nkappa': 2.2063094333333332e+16,
  'pkappa': 2.2062968333333332e+16,
  'ehull': 0.0,
  'Tc_supercon': 22.90009558838419,
  'dimensionality': '3D-bulk',
  'efg': [['Mn',
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    '0.004',
    '-0.001',
    '0.002',
    '-0.001',
    '-0.006',
    '0.001',
    '0.002',
    '0.001',
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  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-16080.xml target='_blank' >JVASP-16080</a>",
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  'crys': 'cubic',
  'density': 8.517,
  'poisson': 0.31,
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   'OPT-Bandst,JVASP-16080.zip,https://ndownloader.figshare.com/files/23812316',
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  'nat': 1,
  'bulk_modulus_kv': 281.13,
  'shear_modulus_gv': 127.46,
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  'reference': 'mp-8634',
  'search': '-Mn'},
 {'jid': 'JVASP-14914',
  'spg_number': '123',
  'spg_symbol': 'P4/mmm',
  'formula': 'Si2Ru',
  'formation_energy_peratom': -0.29383,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.0,
  'atoms': {'lattice_mat': [[2.89601548546493, 0.0, 0.0],
    [0.0, 2.89601548546493, 0.0],
    [0.0, -0.0, 5.287046938729272]],
   'coords': [[1.44801, 1.44801, 3.812756786609859],
    [1.44801, 1.44801, 1.474293213390141],
    [0.0, 0.0, 0.0]],
   'elements': ['Si', 'Si', 'Ru'],
   'abc': [2.89602, 2.89602, 5.28705],
   'angles': [90.0, 90.0, 90.0],
   'cartesian': True,
   'props': ['', '', '']},
  'slme': 'na',
  'magmom_oszicar': 0.0,
  'spillage': 0.023,
  'elastic_tensor': [[311.6, 68.0, 89.3, 0.0, 0.0, -0.0],
   [68.0, 311.6, 89.3, 0.0, 0.0, -0.0],
   [89.3, 89.3, 383.0, 0.0, -0.0, 0.0],
   [0.0, 0.0, 0.0, 76.9, 0.0, 0.0],
   [0.0, 0.0, -0.0, 0.0, 73.9, 0.0],
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  'kpoint_length_unit': 35,
  'maxdiff_mesh': 1.2881,
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  'optb88vdw_total_energy': -5.07028,
  'epsx': 43.2361,
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  'epsz': 70.8802,
  'mepsx': 'na',
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  'modes': [0.02, 0.04, 0.04, 181.76, 196.52, 272.94, 544.17],
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  'icsd': '154013',
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  'n-Seebeck': -1.7766666666666666,
  'p-Seebeck': 0.6466666666666665,
  'n-powerfact': 94.67,
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  'ncond': 1871484.0333333332,
  'pcond': 1874024.8333333333,
  'nkappa': 3333913200000000.0,
  'pkappa': 3321268233333334.0,
  'ehull': 0.1148,
  'Tc_supercon': 0.1716337539624654,
  'dimensionality': '3D-bulk',
  'efg': [['Si',
    'h',
    '16.486',
    '0.0',
    '0.0',
    '0.0',
    '16.486',
    '0.0',
    '0.0',
    '0.0',
    '-32.972'],
   ['Ru',
    'a',
    '31.421',
    '-0.0',
    '0.0',
    '-0.0',
    '31.421',
    '0.0',
    '0.0',
    '0.0',
    '-62.842']],
  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-14914.xml target='_blank' >JVASP-14914</a>",
  'typ': 'bulk',
  'exfoliation_energy': 'na',
  'spg': '123',
  'crys': 'tetragonal',
  'density': 5.888,
  'poisson': 0.26,
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   'OPT-Bandst,JVASP-14914.zip,https://ndownloader.figshare.com/files/23787545'],
  'nat': 3,
  'bulk_modulus_kv': 166.6,
  'shear_modulus_gv': 95.58,
  'mbj_bandgap': 'na',
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  'reference': 'mp-7754',
  'search': '-Ru-Si'},
 {'jid': 'JVASP-37042',
  'spg_number': '225',
  'spg_symbol': 'Fm-3m',
  'formula': 'Ti3Ge',
  'formation_energy_peratom': -0.25899,
  'func': 'OptB88vdW',
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  'atoms': {'lattice_mat': [[3.168014639437644, 3.168014639437644, 0.0],
    [3.168014639437644, 0.0, -3.168014639437644],
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   'coords': [[0.0, 0.0, 0.0],
    [3.16801, 3.16801, -3.16801],
    [4.752015, 4.752015, -4.752015],
    [1.584005, 1.584005, -1.584005]],
   'elements': ['Ti', 'Ti', 'Ti', 'Ge'],
   'abc': [4.480243, 4.480243, 4.480243],
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 {'jid': 'JVASP-37191',
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 {'jid': 'JVASP-64316',
  'spg_number': '216',
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 {'jid': 'JVASP-37104',
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 {'jid': 'JVASP-64047',
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 {'jid': 'JVASP-38842',
  'spg_number': '225',
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  'reference': 'mp-977463',
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 {'jid': 'JVASP-64528',
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 {'jid': 'JVASP-63958',
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    '-0.001',
    '-0.001',
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 {'jid': 'JVASP-97988',
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   'abc': [4.552421, 6.254424, 6.254432],
   'angles': [82.3888, 68.6579, 68.6579],
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 {'jid': 'JVASP-1750',
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 {'jid': 'JVASP-64724',
  'spg_number': '216',
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  'formula': 'Ba4GaCu',
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 {'jid': 'JVASP-36782',
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   ['Ag',
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    '18.431',
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    '70.261'],
   ['O',
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    '31.225',
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 {'jid': 'JVASP-64865',
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  'formula': 'Ba4ScNb',
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   'angles': [60.0, 60.0, 60.0],
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   'props': ['', '', '', '', '', '']},
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 {'jid': 'JVASP-36857',
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 {'jid': 'JVASP-37583',
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 {'jid': 'JVASP-39364',
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 {'jid': 'JVASP-98496',
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    [4.087035934492593, 9.096070241962083, 2.4294188485723325]],
   'elements': ['Li',
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 {'jid': 'JVASP-28962',
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 {'jid': 'JVASP-64907',
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 {'jid': 'JVASP-65023',
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 {'jid': 'JVASP-36850',
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 {'jid': 'JVASP-107737',
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 {'jid': 'JVASP-90429',
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 {'jid': 'JVASP-323',
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   'OPT-LOPTICS,JVASP-323.zip,https://ndownloader.figshare.com/files/24035324',
   'OPT-Bandst,JVASP-323.zip,https://ndownloader.figshare.com/files/23712371',
   'TBMBJ,JVASP-323.zip,https://ndownloader.figshare.com/files/23570330',
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 {'jid': 'JVASP-97429',
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 {'jid': 'JVASP-89958',
  'spg_number': '189',
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   'elements': ['Pr', 'Pr', 'Pr', 'Mg', 'Mg', 'Mg', 'Ag', 'Ag', 'Ag'],
   'abc': [4.3099, 7.812372, 7.81264],
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 {'jid': 'JVASP-37300',
  'spg_number': '221',
  'spg_symbol': 'Pm-3m',
  'formula': 'SrCaO3',
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  'func': 'OptB88vdW',
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  'atoms': {'lattice_mat': [[4.346773250344133, -0.0, -0.0],
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   'coords': [[0.0, 0.0, 0.0],
    [2.173385, 2.173385, 2.173385],
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    [2.173385, 0.0, 2.173385],
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   'elements': ['Sr', 'Ca', 'O', 'O', 'O'],
   'abc': [4.34677, 4.34677, 4.34677],
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   'cartesian': True,
   'props': ['', '', '', '', '']},
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 {'jid': 'JVASP-38181',
  'spg_number': '221',
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  'formula': 'KInO3',
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   'elements': ['Mn',
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    'F',
    'F',
    'F',
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   'abc': [4.60275, 2.98083, 13.87522],
   'angles': [90.0, 90.0013, 90.0],
   'cartesian': True,
   'props': ['',
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  'density': 4.655,
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  'reference': 'mp-763274',
  'search': '-F-Mn-O'},
 {'jid': 'JVASP-47532',
  'spg_number': '10',
  'spg_symbol': 'P2/m',
  'formula': 'Mn2FeO3',
  'formation_energy_peratom': -1.20979,
  'func': 'OptB88vdW',
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  'atoms': {'lattice_mat': [[0.0, 5.343985475329381, -0.0026735297931084],
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    [1.539125, 0.8741111575874448, -2.523751904558823],
    [1.539125, 4.450808842412556, -5.010098095441178],
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   'elements': ['Mn',
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    'Mn',
    'Fe',
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    'O',
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    'O',
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   'abc': [5.343991, 3.07825, 7.531204],
   'angles': [90.0, 90.1165, 90.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},
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  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},
  'kpoint_length_unit': 35,
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  'reference': 'mp-761563',
  'search': '-Fe-Mn-O'},
 {'jid': 'JVASP-29105',
  'spg_number': '156',
  'spg_symbol': 'P3m1',
  'formula': 'Te8Mo3W',
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   'elements': ['Te',
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   'abc': [3.56836, 3.568394, 37.99766],
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  'reference': 'mp-1030331',
  'search': '-Mo-Te-W'},
 {'jid': 'JVASP-64586',
  'spg_number': '216',
  'spg_symbol': 'F-43m',
  'formula': 'Ba4CdSn',
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   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Cd', 'Sn'],
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 {'jid': 'JVASP-22557',
  'spg_number': '166',
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  'formula': 'CrCuO2',
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   'abc': [6.306613, 6.306613, 6.306608],
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   ['Cu',
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  'density': 6.197,
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  'reference': 'mp-510625',
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 {'jid': 'JVASP-39275',
  'spg_number': '225',
  'spg_symbol': 'Fm-3m',
  'formula': 'FeAu3',
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   'TBMBJ,JVASP-39275.zip,https://ndownloader.figshare.com/files/23665298',
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 {'jid': 'JVASP-97624',
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 {'jid': 'JVASP-14757',
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 {'jid': 'JVASP-22671',
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 {'jid': 'JVASP-22514',
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  'p-powerfact': 81.09666666666668,
  'ncond': 1530608.1333333335,
  'pcond': 1531950.7666666666,
  'nkappa': 1751636833333333.2,
  'pkappa': 1749064666666667.0,
  'ehull': 0.2276,
  'Tc_supercon': 'na',
  'dimensionality': '3D-bulk',
  'efg': [['Co',
    'a',
    '-116.107',
    '-0.0',
    '0.0',
    '-0.0',
    '58.054',
    '22.117',
    '0.0',
    '22.117',
    '58.054'],
   ['F',
    'f',
    '15.601',
    '0.0',
    '0.0',
    '0.0',
    '-7.801',
    '55.95',
    '0.0',
    '55.95',
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  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-22514.xml target='_blank' >JVASP-22514</a>",
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  'spg': '136',
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  'density': 5.039,
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   'OPT-LOPTICS,JVASP-22514.zip,https://ndownloader.figshare.com/files/24278990',
   'OPT-Bandst,JVASP-22514.zip,https://ndownloader.figshare.com/files/23836559',
   'TBMBJ,JVASP-22514.zip,https://ndownloader.figshare.com/files/23620064',
   'DFT-SCF,JVASP-22514.zip,https://ndownloader.figshare.com/files/23285972'],
  'nat': 6,
  'bulk_modulus_kv': 141.27,
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  'reference': 'mp-556520',
  'search': '-Co-F'},
 {'jid': 'JVASP-15478',
  'spg_number': '225',
  'spg_symbol': 'Fm-3m',
  'formula': 'LiGa2Rh',
  'formation_energy_peratom': -0.53024,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.0,
  'atoms': {'lattice_mat': [[3.7224899965597786,
     -2.484685e-10,
     2.1491804261103713],
    [1.2408303313980733, 3.509597578620036, 2.1491804261103713],
    [9.600087e-10, 6.788287e-10, 4.298361848895175]],
   'coords': [[2.48166, 1.7548, 4.29836],
    [1.24083, 0.8774, 2.14918],
    [3.72249, 2.6322, 6.44754],
    [0.0, 0.0, 0.0]],
   'elements': ['Li', 'Ga', 'Ga', 'Rh'],
   'abc': [4.298361, 4.298363, 4.29836],
   'angles': [60.0, 60.0, 60.0],
   'cartesian': True,
   'props': ['', '', '', '']},
  'slme': 'na',
  'magmom_oszicar': 0.0,
  'spillage': 0.297,
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  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},
  'kpoint_length_unit': 65,
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  'optb88vdw_total_energy': -1.43178,
  'epsx': 89.2347,
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  'mepsx': 'na',
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  'icsd': '107091,106715',
  'dfpt_piezo_max_eij': 'na',
  'dfpt_piezo_max_dij': 'na',
  'dfpt_piezo_max_dielectric': 'na',
  'dfpt_piezo_max_dielectric_electronic': 'na',
  'dfpt_piezo_max_dielectric_ionic': 'na',
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  'n-Seebeck': 2.11,
  'p-Seebeck': 2.0,
  'n-powerfact': 45.98,
  'p-powerfact': 41.43,
  'ncond': 10359966.33,
  'pcond': 10370410.0,
  'nkappa': 1.4973346666666664e+16,
  'pkappa': 1.4976113000000002e+16,
  'ehull': 0.0,
  'Tc_supercon': 'na',
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  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-15478.xml target='_blank' >JVASP-15478</a>",
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  'exfoliation_energy': 'na',
  'spg': '225',
  'crys': 'cubic',
  'density': 7.372,
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  'raw_files': ['OPT-LOPTICS,JVASP-15478.zip,https://ndownloader.figshare.com/files/24250256',
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  'hse_gap': 'na',
  'reference': 'mp-4913',
  'search': '-Ga-Li-Rh'},
 {'jid': 'JVASP-28353',
  'spg_number': '164',
  'spg_symbol': 'P-3m1',
  'formula': 'CoTe2',
  'formation_energy_peratom': -0.19234,
  'func': 'OptB88vdW',
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     -0.0003105656878138],
    [-1.891229304423948, 3.2757061490107566, -2.548217e-10],
    [-0.0003829840837838, -0.0002209548927273, 5.597381453291554]],
   'coords': [[0.0, 0.0, 0.0],
    [1.8906852103255043, 1.0915943696685684, 4.254764594213863],
    [0.00015478967452204232, 2.1838956303314316, 1.342305405786137]],
   'elements': ['Co', 'Te', 'Te'],
   'abc': [3.78245, 3.782463, 5.59738],
   'angles': [90.0, 90.0086, 120.0],
   'cartesian': True,
   'props': ['', '', '']},
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  'elastic_tensor': [[122.2, 46.7, 30.0, -0.0, 8.7, -0.0],
   [46.7, 122.2, 30.0, 0.0, -8.7, 0.0],
   [30.0, 30.0, 52.6, -0.0, 0.0, -0.0],
   [-0.0, 0.0, -0.0, 37.7, -0.0, 8.7],
   [8.7, -8.7, 0.0, -0.0, 17.2, -0.0],
   [-0.0, 0.0, -0.0, 8.7, -0.0, 17.2]],
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  'kpoint_length_unit': 65,
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  'encut': 500,
  'optb88vdw_total_energy': -2.45946,
  'epsx': 73.5811,
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  'max_efg': 22.538,
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  'icsd': '',
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    '-11.27',
    '0.0',
    '0.005',
    '0.0',
    '-11.268',
    '0.003',
    '0.005',
    '0.003',
    '22.538'],
   ['Te',
    'd',
    '-4.714',
    '-0.04',
    '0.081',
    '-0.04',
    '-4.67',
    '0.047',
    '0.081',
    '0.047',
    '9.383']],
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  'exfoliation_energy': 166.89,
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  'density': 7.521,
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   'OPT-Bandst,JVASP-28353.zip,https://ndownloader.figshare.com/files/23870114',
   'TBMBJ,JVASP-28353.zip,https://ndownloader.figshare.com/files/23625080',
   'DFT-SCF,JVASP-28353.zip,https://ndownloader.figshare.com/files/23308310'],
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  'bulk_modulus_kv': 56.71,
  'shear_modulus_gv': 27.11,
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  'hse_gap': 'na',
  'reference': 'mp-1009641',
  'search': '-Co-Te'},
 {'jid': 'JVASP-90115',
  'spg_number': '160',
  'spg_symbol': 'R3m',
  'formula': 'Zn2Ga2S5',
  'formation_energy_peratom': -0.6912,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.0,
  'atoms': {'lattice_mat': [[-1.869663542835725,
     3.2383517600364913,
     -1.032892e-09],
    [-3.73932708567145, -1e-16, -0.0],
    [-1.869663542835725, 1.079450914527105, 15.034906046339954]],
   'coords': [[-1.8696649840694581, 1.0794510794526455, 0.987465239455142],
    [-3.739326694416753, 2.1589010794495413, 8.307899947324051],
    [-5.608990834012224, 3.2383510794487833, 4.6712763414572915],
    [-1.8696607634286628, 1.079449999999679, 11.591485687833135],
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    [-3.7393271929872727, 2.158901079451364, 6.059111138287088],
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    [-1.8696606942444831, 1.0794489205462252, 3.4704730420309433],
    [-1.8696612778367068, 1.079449999998545, 9.271262093958217]],
   'elements': ['Zn', 'Zn', 'Ga', 'Ga', 'S', 'S', 'S', 'S', 'S'],
   'abc': [3.739323, 3.73933, 15.18912],
   'angles': [82.9294, 82.9294, 60.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '', '', '', '']},
  'slme': 'na',
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  'kpoint_length_unit': 35,
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  'epsx': 11.4369,
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  'epsz': 10.4165,
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  'ehull': 0.1332,
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  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90115.xml target='_blank' >JVASP-90115</a>",
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  'exfoliation_energy': 'na',
  'spg': '160',
  'crys': 'trigonal',
  'density': 3.927,
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  'raw_files': [],
  'nat': 9,
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  'reference': 'mp-1094001',
  'search': '-Ga-S-Zn'},
 {'jid': 'JVASP-89035',
  'spg_number': '5',
  'spg_symbol': 'C2',
  'formula': 'Tl2MoO4',
  'formation_energy_peratom': -1.70163,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 3.21,
  'atoms': {'lattice_mat': [[6.178257617213459,
     -0.0343248065723003,
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    [2.8163644444866134, 5.499103066545622, 0.1340594487742615],
    [0.04946151617148, 0.0300502835506757, 8.029987862168563]],
   'coords': [[6.026065499624615, 3.580018578831488, 1.5949670577608515],
    [3.0900662083127344, 1.7962200408108484, 6.70314294226053],
    [3.0044567493167773, 5.2452363245519855, 4.149055000013182],
    [-0.009283220123943652, 0.01527944193942168, -1.7144316993574893e-11],
    [3.115141876660777, 1.7228580921213064, 2.5612575374216204],
    [6.079620990188741, 3.5239598941085903, 5.736852462575707],
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    [4.828663799081066, 1.2240538818305624, 2.529596363949321],
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    [6.175070525714044, 4.171176338505059, 4.082758995661004],
    [2.496745905480273, 1.936369886469452, 4.215351004306604]],
   'elements': ['Tl',
    'Tl',
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    'Mo',
    'Mo',
    'O',
    'O',
    'O',
    'O',
    'O',
    'O',
    'O',
    'O'],
   'abc': [6.17981, 6.179802, 8.030199],
   'angles': [88.4053, 88.4053, 63.1825],
   'cartesian': True,
   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']},
  'slme': 'na',
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  'kpoint_length_unit': 20,
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  'optb88vdw_total_energy': -4.42935,
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  'icsd': '280608,421983',
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  'ehull': 0.0,
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  'reference': 'mp-18938',
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 {'jid': 'JVASP-91521',
  'spg_number': '63',
  'spg_symbol': 'Cmcm',
  'formula': 'CeSi2Ir',
  'formation_energy_peratom': -0.89065,
  'func': 'OptB88vdW',
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  'atoms': {'lattice_mat': [[0.0, 0.0, -4.213987032379441],
    [-4.20521483409174, -3.663882e-10, 0.0],
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   'coords': [[1.0588560247579957e-06, 1.7846603636186769, -3.1604925],
    [-2.1026010588560253, 6.6426396363813245, -1.0534975],
    [4.638778827249703e-06, 7.818476397272039, -3.1604925],
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    [2.4998234229030017e-06, 4.213351155178734, -1.0534975],
    [3.2309140736328945e-06, 5.445575929282926, -3.1604925],
    [-2.1026032309140734, 2.981724070717075, -1.0534975]],
   'elements': ['Ce', 'Ce', 'Si', 'Si', 'Si', 'Si', 'Ir', 'Ir'],
   'abc': [4.21399, 4.20521, 8.685641],
   'angles': [104.0093, 90.0, 90.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '', '', '']},
  'slme': 'na',
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  'reference': 'mp-1079402',
  'search': '-Ce-Ir-Si'},
 {'jid': 'JVASP-39244',
  'spg_number': '221',
  'spg_symbol': 'Pm-3m',
  'formula': 'KBaO3',
  'formation_energy_peratom': -0.98063,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.0,
  'atoms': {'lattice_mat': [[4.969643056207229, 0.0, 0.0],
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 {'jid': 'JVASP-97502',
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 {'jid': 'JVASP-43624',
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  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-43624.xml target='_blank' >JVASP-43624</a>",
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  'spg': '61',
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  'density': 4.002,
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  'reference': 'mp-776890',
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 {'jid': 'JVASP-64132',
  'spg_number': '216',
  'spg_symbol': 'F-43m',
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  'formation_energy_peratom': 1.5683,
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   'props': ['', '', '', '', '', '']},
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  'ehull': 1.6861,
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   'DFT-SCF,JVASP-64132.zip,https://ndownloader.figshare.com/files/23472662'],
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  'reference': 'auid-fe5e7fb4c7192a2b',
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 {'jid': 'JVASP-65103',
  'spg_number': '216',
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  'formula': 'BeTlSe4',
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 {'jid': 'JVASP-64006',
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 {'jid': 'JVASP-63916',
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 {'jid': 'JVASP-89902',
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 {'jid': 'JVASP-43427',
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  'ncond': 'na',
  'pcond': 'na',
  'nkappa': 'na',
  'pkappa': 'na',
  'ehull': 0.0606,
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  'dimensionality': 'intercalated ion',
  'efg': [['K',
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    '43.006',
    '-0.284',
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    '26.043',
    '0.196',
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    [0.0, 0.0, 0.0],
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   'abc': [5.766772, 5.766765, 5.766767],
   'angles': [105.8217, 111.3262, 111.3262],
   'cartesian': True,
   'props': ['', '', '', '', '', '', '', '']},
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  'spillage': 'na',
  'elastic_tensor': [[82.2, 13.9, 23.2, 0.0, 0.0, 0.0],
   [13.9, 82.2, 23.2, 0.0, 0.0, 0.0],
   [23.2, 23.2, 47.5, 0.0, 0.0, 0.0],
   [0.0, 0.0, 0.0, -17.4, 0.0, 0.0],
   [0.0, 0.0, 0.0, 0.0, -1.0, 0.0],
   [0.0, 0.0, 0.0, 0.0, 0.0, -1.0]],
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 {'jid': 'JVASP-42402',
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 {'jid': 'JVASP-90857',
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 {'jid': 'JVASP-98355',
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  'formula': 'BaAl4O7',
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   [18.5, 24.1, 77.4, -0.0, 11.2, 0.0],
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   [-0.1, -11.4, 11.2, 0.0, 19.8, -0.0],
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   204.87,
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 {'jid': 'JVASP-3258',
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 {'jid': 'JVASP-43740',
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 {'jid': 'JVASP-97577',
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  'formula': 'Li2CN2',
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 {'jid': 'JVASP-50007',
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 {'jid': 'JVASP-85460',
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   'elements': ['U',
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 {'jid': 'JVASP-97739',
  'spg_number': '141',
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  'formula': 'Sm2P3Pt6',
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 {'jid': 'JVASP-98227',
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 {'jid': 'JVASP-90229',
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 {'jid': 'JVASP-64094',
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  'reference': 'auid-ddb781150d3706f9',
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 {'jid': 'JVASP-90715',
  'spg_number': '194',
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  'formula': 'NiP2W',
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  'reference': 'mp-1086669',
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 {'jid': 'JVASP-52889',
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   'elements': ['Sr',
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   'abc': [6.709536, 6.709536, 6.709536],
   'angles': [131.9229, 131.9229, 70.3509],
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 {'jid': 'JVASP-86099',
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  'formula': 'Ho5NiPb3',
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   'elements': ['Ho',
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   'props': ['',
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 {'jid': 'JVASP-107776',
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  'formula': 'AlCo4',
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   'abc': [10.024982, 10.024984, 10.02498],
   'angles': [14.7059, 14.7059, 14.7059],
   'cartesian': True,
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  'reference': 'mp-1228933',
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 {'jid': 'JVASP-43081',
  'spg_number': '43',
  'spg_symbol': 'Fdd2',
  'formula': 'LiCuS',
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   'elements': ['Li',
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   'abc': [6.039388, 6.039327, 6.964764],
   'angles': [115.0973, 115.0974, 91.2468],
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  'reference': 'mp-774736',
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 {'jid': 'JVASP-90041',
  'spg_number': '189',
  'spg_symbol': 'P-62m',
  'formula': 'Zr6Ga2Fe',
  'formation_energy_peratom': -0.38932,
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   'abc': [3.35943, 7.822613, 7.822474],
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 {'jid': 'JVASP-97802',
  'spg_number': '127',
  'spg_symbol': 'P4/mbm',
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    [1.82422, 6.5155064732516, 2.581251473251599],
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    [0.0, 3.934255, 3.934255]],
   'elements': ['Y', 'Y', 'Y', 'Y', 'Pd', 'Pd', 'Pd', 'Pd', 'Pb', 'Pb'],
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 {'jid': 'JVASP-12162',
  'spg_number': '10',
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 {'jid': 'JVASP-1840',
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 {'jid': 'JVASP-14615',
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 {'jid': 'JVASP-15832',
  'spg_number': '122',
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 {'jid': 'JVASP-98445',
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 {'jid': 'JVASP-16932',
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 {'jid': 'JVASP-50108',
  'spg_number': '194',
  'spg_symbol': 'P6_3/mmc',
  'formula': 'LuGaO3',
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 {'jid': 'JVASP-60703',
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 {'jid': 'JVASP-86969',
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  'dfpt_piezo_max_dielectric_ionic': 'na',
  'max_ir_mode': 'na',
  'min_ir_mode': 'na',
  'n-Seebeck': 'na',
  'p-Seebeck': 'na',
  'n-powerfact': 'na',
  'p-powerfact': 'na',
  'ncond': 'na',
  'pcond': 'na',
  'nkappa': 'na',
  'pkappa': 'na',
  'ehull': 0.0421,
  'Tc_supercon': 'na',
  'dimensionality': '3D-bulk',
  'efg': [],
  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86969.xml target='_blank' >JVASP-86969</a>",
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  'spg': '129',
  'crys': 'tetragonal',
  'density': 6.19,
  'poisson': 'na',
  'raw_files': ['OPT-Bandst,JVASP-86969.zip,https://ndownloader.figshare.com/files/24011231',
   'DFT-SCF,JVASP-86969.zip,https://ndownloader.figshare.com/files/23568734'],
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  'shear_modulus_gv': 'na',
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  'hse_gap': 'na',
  'reference': 'mp-7135',
  'search': '-S-Tb'},
 {'jid': 'JVASP-5065',
  'spg_number': '129',
  'spg_symbol': 'P4/nmm',
  'formula': 'CaMnSi',
  'formation_energy_peratom': -0.35438,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.0,
  'atoms': {'lattice_mat': [[3.9705479853748953, 0.0, 0.0],
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    [0.0, 1.985275, 4.951363951327724],
    [0.0, 0.0, 0.0],
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    [0.0, 1.985275, 1.3658077708760297],
    [1.985275, 0.0, 6.022002229123971]],
   'elements': ['Ca', 'Ca', 'Mn', 'Mn', 'Si', 'Si'],
   'abc': [3.97055, 3.97055, 7.38781],
   'angles': [90.0, 90.0, 90.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '']},
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  'magmom_oszicar': 3.787,
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  'elastic_tensor': [[91.5, 39.0, 40.8, 0.0, 0.0, 0.0],
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   [0.0, 0.0, 0.0, 0.0, 3.3, 0.0],
   [0.0, 0.0, 0.0, 0.0, 0.0, 3.3]],
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  'kpoint_length_unit': 40,
  'maxdiff_mesh': 'na',
  'maxdiff_bz': 'na',
  'encut': 700,
  'optb88vdw_total_energy': -3.4311,
  'epsx': 78.0369,
  'epsy': 78.0369,
  'epsz': 61.7738,
  'mepsx': 79.3413,
  'mepsy': 79.343,
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  'avg_elec_mass': 0.0,
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  'icsd': '66955,66949',
  'dfpt_piezo_max_eij': 0.0,
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  'dfpt_piezo_max_dielectric': 179.74386003,
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  'max_ir_mode': 342.01,
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  'n-Seebeck': -9.346666666666666,
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  'n-powerfact': 179.37,
  'p-powerfact': 198.70333333333335,
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  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-5065.xml target='_blank' >JVASP-5065</a>",
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  'density': 3.51,
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   'DFPT,JVASP-5065.zip,https://ndownloader.figshare.com/files/22944335',
   'OPT-LOPTICS,JVASP-5065.zip,https://ndownloader.figshare.com/files/24040295',
   'OPT-Bandst,JVASP-5065.zip,https://ndownloader.figshare.com/files/23722757',
   'TBMBJ,JVASP-5065.zip,https://ndownloader.figshare.com/files/23571326',
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  'reference': 'mp-21096',
  'search': '-Ca-Mn-Si'},
 {'jid': 'JVASP-91654',
  'spg_number': '63',
  'spg_symbol': 'Cmcm',
  'formula': 'YGa2Pd',
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    [2.2218822218800107, 0.9230647212130416, 4.936155],
    [-2.2218800103227674e-06, 1.279328355323134, 2.9414910555370435],
    [2.22187777811999, 3.798831644676865, 3.640048944462956],
    [-2.2218800103227674e-06, 1.279328355323134, 0.3492789444629566],
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   'elements': ['Y', 'Y', 'Ga', 'Ga', 'Ga', 'Ga', 'Pd', 'Pd'],
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  'reference': 'mp-1079075',
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 {'jid': 'JVASP-3099',
  'spg_number': '164',
  'spg_symbol': 'P-3m1',
  'formula': 'TiTl2F6',
  'formation_energy_peratom': -2.89474,
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    [2.97631, 1.718376770079967, 1.450107745552304],
    [2.976309999999999, -3.582712715497788, 1.0600080915299863],
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    [2.976309999999999, 3.582712715497788, 3.6960219084700148],
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   [0.0, 0.0, 0.0, 12.3, 0.0, 3.3],
   [3.3, -3.3, 0.0, 0.0, 14.9, 0.0],
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   'n': [15.48, 15.48, 31.37]},
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  'n-Seebeck': -488.0366666666667,
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   ['Tl',
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   ['F',
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    '33.55',
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   'TBMBJ,JVASP-3099.zip,https://ndownloader.figshare.com/files/23571161',
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 {'jid': 'JVASP-98616',
  'spg_number': '5',
  'spg_symbol': 'C2',
  'formula': 'ErH9C5N2O8',
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   'abc': [6.622647, 6.622647, 6.501863],
   'angles': [73.4194, 106.5806, 115.9324],
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   'props': ['',
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 {'jid': 'JVASP-64247',
  'spg_number': '216',
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 {'jid': 'JVASP-64866',
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  'max_ir_mode': 'na',
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  'n-Seebeck': 'na',
  'p-Seebeck': 'na',
  'n-powerfact': 'na',
  'p-powerfact': 'na',
  'ncond': 'na',
  'pcond': 'na',
  'nkappa': 'na',
  'pkappa': 'na',
  'ehull': 0.7623,
  'Tc_supercon': 'na',
  'dimensionality': 'intercalated ion',
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  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64866.xml target='_blank' >JVASP-64866</a>",
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  'spg': '216',
  'crys': 'cubic',
  'density': 5.552,
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  'reference': 'auid-fb1f1a28dac571e2',
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 {'jid': 'JVASP-42660',
  'spg_number': '166',
  'spg_symbol': 'R-3m',
  'formula': 'Li2TiFe3O8',
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  'func': 'OptB88vdW',
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    [2.887687088565177, 4.9745505125621685, 0.0095702914438431],
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    [2.88769, 3.32088, 2.348215],
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   'elements': ['Li',
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    'Fe',
    'Fe',
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    'O',
    'O',
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   'abc': [5.751954, 5.751956, 5.751956],
   'angles': [59.7302, 59.7303, 59.7303],
   'cartesian': True,
   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '']},
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  'magmom_oszicar': 4.0,
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  'kpoint_length_unit': 25,
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 {'jid': 'JVASP-4510',
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 {'jid': 'JVASP-90534',
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 {'jid': 'JVASP-50936',
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 {'jid': 'JVASP-88834',
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 {'jid': 'JVASP-86781',
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 {'jid': 'JVASP-43524',
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 {'jid': 'JVASP-43844',
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    [4.361258544934867, 0.7816812520816006, 8.603551169649798]],
   'elements': ['Li',
    'Li',
    'Li',
    'Li',
    'Ti',
    'Ti',
    'Ti',
    'V',
    'V',
    'V',
    'V',
    'V',
    'O',
    'O',
    'O',
    'O',
    'O',
    'O',
    'O',
    'O',
    'O',
    'O',
    'O',
    'O',
    'O',
    'O',
    'O',
    'O'],
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   'cartesian': True,
   'props': ['',
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  'max_ir_mode': 'na',
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  'n-Seebeck': 'na',
  'p-Seebeck': 'na',
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  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-43844.xml target='_blank' >JVASP-43844</a>",
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 {'jid': 'JVASP-3177',
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    [1.47701, -0.8527550388399837, 3.6769605449140403],
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   [0.0, 0.0, 0.0, -35.5, 0.0, 160.1]],
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 {'jid': 'JVASP-38492',
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 {'jid': 'JVASP-91657',
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 {'jid': 'JVASP-243',
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    '114.289']],
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  'density': 3.89,
  'poisson': 0.41,
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   'OPT-Bandst,JVASP-243.zip,https://ndownloader.figshare.com/files/23712230',
   'TBMBJ,JVASP-243.zip,https://ndownloader.figshare.com/files/23570243',
   'DFT-SCF,JVASP-243.zip,https://ndownloader.figshare.com/files/23125946'],
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  'reference': 'mp-849079',
  'search': '-Ni-S'},
 {'jid': 'JVASP-98189',
  'spg_number': '63',
  'spg_symbol': 'Cmcm',
  'formula': 'HfGe2',
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   'props': ['', '', '', '', '', '']},
  'slme': 'na',
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 {'jid': 'JVASP-18823',
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   'abc': [4.200557, 4.200554, 5.480341],
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   ['Dy',
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   'FD-ELAST,JVASP-18823.zip,https://ndownloader.figshare.com/files/23037542',
   'OPT-LOPTICS,JVASP-18823.zip,https://ndownloader.figshare.com/files/24261077',
   'OPT-Bandst,JVASP-18823.zip,https://ndownloader.figshare.com/files/23832422',
   'TBMBJ,JVASP-18823.zip,https://ndownloader.figshare.com/files/23619017',
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  'reference': 'mp-31178',
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 {'jid': 'JVASP-87913',
  'spg_number': '129',
  'spg_symbol': 'P4/nmm',
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   'elements': ['Eu', 'Eu', 'Sn', 'Sn', 'P', 'P'],
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 {'jid': 'JVASP-90237',
  'spg_number': '189',
  'spg_symbol': 'P-62m',
  'formula': 'LuSnRh',
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 {'jid': 'JVASP-89041',
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    '-0.0',
    '-0.0',
    '-0.481',
    '0.0',
    '-0.0',
    '0.0',
    '0.963'],
   ['Be',
    'b',
    '1.98',
    '0.0',
    '-0.0',
    '0.0',
    '1.98',
    '-0.0',
    '-0.0',
    '-0.0',
    '-3.961'],
   ['Cu',
    'a',
    '2.922',
    '-0.0',
    '0.0',
    '-0.0',
    '2.922',
    '-0.0',
    '0.0',
    '-0.0',
    '-5.844'],
   ['Ir',
    'b',
    '-73.109',
    '-0.0',
    '0.0',
    '-0.0',
    '-73.109',
    '0.0',
    '0.0',
    '0.0',
    '146.219']],
  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-65030.xml target='_blank' >JVASP-65030</a>",
  'typ': 'bulk',
  'exfoliation_energy': 'na',
  'spg': '99',
  'crys': 'tetragonal',
  'density': 10.556,
  'poisson': 0.29,
  'raw_files': ['FD-ELAST,JVASP-65030.zip,https://ndownloader.figshare.com/files/23079350',
   'OPT-LOPTICS,JVASP-65030.zip,https://ndownloader.figshare.com/files/24890606',
   'OPT-Bandst,JVASP-65030.zip,https://ndownloader.figshare.com/files/23976491',
   'TBMBJ,JVASP-65030.zip,https://ndownloader.figshare.com/files/23686931',
   'DFT-SCF,JVASP-65030.zip,https://ndownloader.figshare.com/files/23489729'],
  'nat': 4,
  'bulk_modulus_kv': 171.82,
  'shear_modulus_gv': 89.27,
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  'hse_gap': 'na',
  'reference': 'auid-0f5e30a5732fd5e8',
  'search': '-Be-Cu-Ir'},
 {'jid': 'JVASP-90118',
  'spg_number': '215',
  'spg_symbol': 'P-43m',
  'formula': 'Ni5O4',
  'formation_energy_peratom': -0.24324,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.0,
  'atoms': {'lattice_mat': [[4.539502290738557, -0.0, -0.0],
    [0.0, 4.539502290738557, 0.0],
    [-0.0, -0.0, 4.539502290738557]],
   'coords': [[4.341577040347007, 4.341577040347007, 4.341577040347007],
    [2.4676729596529943, 2.4676729596529943, 4.341577040347007],
    [2.4676729596529943, 4.341577040347007, 2.4676729596529943],
    [4.341577040347007, 2.4676729596529943, 2.4676729596529943],
    [1.134875, 1.134875, 1.134875],
    [2.3243278770621862, 2.3243233375621974, 2.3243278770621862],
    [4.484922122937815, 4.484922122937815, 2.3243278770621862],
    [4.484922122937815, 2.3243278770621862, 4.484922122937815],
    [2.324332416562207, 4.484922122937815, 4.484922122937815]],
   'elements': ['Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'O', 'O', 'O', 'O'],
   'abc': [4.5395, 4.5395, 4.5395],
   'angles': [90.0, 90.0, 90.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '', '', '', '']},
  'slme': 'na',
  'magmom_oszicar': 7.745,
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  'kpoint_length_unit': 70,
  'maxdiff_mesh': 'na',
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  'encut': 850,
  'optb88vdw_total_energy': -2.43567,
  'epsx': 301.269,
  'epsy': 301.269,
  'epsz': 301.269,
  'mepsx': 'na',
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  'modes': 'na',
  'magmom_outcar': 7.563000000000001,
  'max_efg': 'na',
  'avg_elec_mass': 'na',
  'avg_hole_mass': 'na',
  'icsd': '',
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  'dfpt_piezo_max_dielectric_ionic': 'na',
  'max_ir_mode': 'na',
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  'n-Seebeck': 'na',
  'p-Seebeck': 'na',
  'n-powerfact': 'na',
  'p-powerfact': 'na',
  'ncond': 'na',
  'pcond': 'na',
  'nkappa': 'na',
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  'ehull': 0.4344,
  'Tc_supercon': 'na',
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  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90118.xml target='_blank' >JVASP-90118</a>",
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  'spg': '215',
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  'density': 6.345,
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  'raw_files': [],
  'nat': 9,
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  'hse_gap': 'na',
  'reference': 'mp-1094094',
  'search': '-Ni-O'},
 {'jid': 'JVASP-36852',
  'spg_number': '194',
  'spg_symbol': 'P6_3/mmc',
  'formula': 'MnAgO2',
  'formation_energy_peratom': -1.21128,
  'func': 'OptB88vdW',
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   'coords': [[0.0, 0.0, 6.22937],
    [0.0, 0.0, 0.0],
    [1.52225, -0.8788750910799831, 9.344055],
    [1.52225, 0.8788750910799832, 3.114685],
    [1.52225, -0.8788750910799831, 11.457720386070127],
    [1.52225, 0.8788750910799832, 1.0010196139298717],
    [1.52225, 0.8788750910799832, 5.228350386070129],
    [1.52225, -0.8788750910799831, 7.230389613929873]],
   'elements': ['Mn', 'Mn', 'Ag', 'Ag', 'O', 'O', 'O', 'O'],
   'abc': [3.044505, 3.044505, 12.45874],
   'angles': [90.0, 90.0, 120.0001],
   'cartesian': True,
   'props': ['', '', '', '', '', '', '', '']},
  'slme': 'na',
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  'elastic_tensor': [[132.8, 77.7, 104.8, -0.0, -0.0, 0.0],
   [77.7, 132.8, 104.8, 0.0, -0.0, -0.0],
   [104.8, 104.8, 294.1, 0.0, -0.0, 0.0],
   [-0.0, 0.0, 0.0, 27.5, -0.0, 0.0],
   [0.0, -0.0, -0.0, -0.0, 22.5, -0.0],
   [0.0, -0.0, 0.0, 0.0, -0.0, 22.5]],
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  'kpoint_length_unit': 30,
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  'n-Seebeck': -2.8166666666666664,
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  'ncond': 705862.2899999999,
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  'nkappa': 1219933450000000.0,
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    'a',
    '-12.806',
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    '25.603'],
   ['Ag',
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    '63.647',
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   ['O',
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    '-9.296',
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    '0.0',
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    '18.591']],
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  'crys': 'hexagonal',
  'density': 6.469,
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   'OPT-LOPTICS,JVASP-36852.zip,https://ndownloader.figshare.com/files/24288401',
   'OPT-Bandst,JVASP-36852.zip,https://ndownloader.figshare.com/files/23883500',
   'TBMBJ,JVASP-36852.zip,https://ndownloader.figshare.com/files/23640149',
   'DFT-SCF,JVASP-36852.zip,https://ndownloader.figshare.com/files/23351966'],
  'nat': 8,
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  'reference': 'mp-997162',
  'search': '-Ag-Mn-O'},
 {'jid': 'JVASP-86375',
  'spg_number': '191',
  'spg_symbol': 'P6/mmm',
  'formula': 'LaCu5',
  'formation_energy_peratom': -0.18224,
  'func': 'OptB88vdW',
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  'atoms': {'lattice_mat': [[5.212219797833991, -4.608032e-09, -0.0],
    [-2.606110406881741, 4.513915351212528, 0.0],
    [-0.0, -0.0, 4.10777701427014]],
   'coords': [[0.0, 0.0, 0.0],
    [-1.303055, 2.25696, 2.05389],
    [-2.6061099748496493e-06, 3.0092815046399854, 0.0],
    [2.606112606109975, 1.5046384953600145, 0.0],
    [2.60611, 0.0, 2.05389],
    [1.303055, 2.25696, 2.05389]],
   'elements': ['La', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu'],
   'abc': [5.21222, 5.212224, 4.10778],
   'angles': [90.0, 90.0, 120.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '']},
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  'optb88vdw_total_energy': -0.13174,
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  'icsd': '628226,601957,108386,628208,628212,103031,158265,628218,628222,628223',
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    '0.0',
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    '100.002'],
   ['Cu',
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    '46.121',
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   ['Cu',
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    '15.326',
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    '15.324',
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 {'jid': 'JVASP-64014',
  'spg_number': '216',
  'spg_symbol': 'F-43m',
  'formula': 'Ba4ZnPd',
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  'func': 'OptB88vdW',
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    [2.455025, 2.455025, 2.455025]],
   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Zn', 'Pd'],
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   'angles': [60.0, 60.0, 60.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '']},
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  'epsx': 181.0055,
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  'ehull': 0.8781,
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  'dimensionality': 'intercalated ion',
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  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64014.xml target='_blank' >JVASP-64014</a>",
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  'crys': 'cubic',
  'density': 5.058,
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  'reference': 'auid-844ecf4f30764eff',
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 {'jid': 'JVASP-97389',
  'spg_number': '14',
  'spg_symbol': 'P2_1/c',
  'formula': 'AlFePO5',
  'formation_energy_peratom': -2.3258,
  'func': 'OptB88vdW',
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    [1.6617462179e-05, -1.75902203179e-05, 10.477459553290807]],
   'coords': [[2.614084278265907, 2.5601560820610096, 1.8293227849121219],
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 {'jid': 'JVASP-91567',
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 {'jid': 'JVASP-64331',
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 {'jid': 'JVASP-92200',
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 {'jid': 'JVASP-90772',
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 {'jid': 'JVASP-97928',
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 {'jid': 'JVASP-49779',
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 {'jid': 'JVASP-63924',
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 {'jid': 'JVASP-97997',
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 {'jid': 'JVASP-98361',
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 {'jid': 'JVASP-64103',
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 {'jid': 'JVASP-42809',
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 {'jid': 'JVASP-64055',
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 {'jid': 'JVASP-85467',
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 {'jid': 'JVASP-89269',
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  'max_ir_mode': 'na',
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 {'jid': 'JVASP-48782',
  'spg_number': '225',
  'spg_symbol': 'Fm-3m',
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    'Li',
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    'F',
    'F',
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    'F',
    'F',
    'F',
    'F'],
   'abc': [5.769652, 5.769652, 5.769652],
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 {'jid': 'JVASP-107742',
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 {'jid': 'JVASP-98097',
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 {'jid': 'JVASP-64800',
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  'reference': 'auid-e53604abe2a3df26',
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 {'jid': 'JVASP-64542',
  'spg_number': '216',
  'spg_symbol': 'F-43m',
  'formula': 'Ba4TiIn',
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   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Ti', 'In'],
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   'props': ['', '', '', '', '', '']},
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 {'jid': 'JVASP-98238',
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 {'jid': 'JVASP-97341',
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 {'jid': 'JVASP-48932',
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   'props': ['', '', '', '']},
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 {'jid': 'JVASP-64142',
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 {'jid': 'JVASP-64993',
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 {'jid': 'JVASP-48169',
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 {'jid': 'JVASP-90174',
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 {'jid': 'JVASP-22620',
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  'reference': 'mp-764061',
  'search': '-Co-Na-O'},
 {'jid': 'JVASP-91703',
  'spg_number': '194',
  'spg_symbol': 'P6_3/mmc',
  'formula': 'ErH3',
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    [-1.7794900000000002, 1.0278104670555834, -5.44413487830872],
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   'abc': [3.559632, 3.559632, 6.03012],
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  'reference': 'mp-1079370',
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 {'jid': 'JVASP-86157',
  'spg_number': '12',
  'spg_symbol': 'C2/m',
  'formula': 'DyP2Pt8',
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  'func': 'OptB88vdW',
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    [1.8871336293778966, 6.0113349345301845, 0.7559326743443454],
    [-0.023965437610174, -0.0109562882321295, 7.794454611232637]],
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    [0.5363770018927841, 1.0332270052407493, 5.730928405431105],
    [5.224312998107215, 4.967122994759249, 3.8776415945688947],
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    [1.6118480391665093, 2.9477228616357842, 1.7695946106558604],
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   'elements': ['Dy',
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    'Pt',
    'Pt',
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   'abc': [4.038627, 6.345769, 7.794495],
   'angles': [83.2881, 74.9864, 71.4458],
   'cartesian': True,
   'props': ['', '', '', '', '', '', '', '', '', '', '']},
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 {'jid': 'JVASP-64738',
  'spg_number': '216',
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  'formula': 'Ba4MgSc',
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   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Mg', 'Sc'],
   'abc': [7.311597, 7.311597, 7.311597],
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   'props': ['', '', '', '', '', '']},
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 {'jid': 'JVASP-87046',
  'spg_number': '191',
  'spg_symbol': 'P6/mmm',
  'formula': 'CaNi4B',
  'formation_energy_peratom': -0.35388,
  'func': 'OptB88vdW',
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   'elements': ['Ca',
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 {'jid': 'JVASP-22517',
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 {'jid': 'JVASP-97440',
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 {'jid': 'JVASP-14619',
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 {'jid': 'JVASP-90585',
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 {'jid': 'JVASP-48390',
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 {'jid': 'JVASP-43529',
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 {'jid': 'JVASP-47769',
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 {'jid': 'JVASP-64915',
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 {'jid': 'JVASP-64332',
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 {'jid': 'JVASP-88716',
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 {'jid': 'JVASP-64390',
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  'p-Seebeck': 'na',
  'n-powerfact': 'na',
  'p-powerfact': 'na',
  'ncond': 'na',
  'pcond': 'na',
  'nkappa': 'na',
  'pkappa': 'na',
  'ehull': 0.9549,
  'Tc_supercon': 'na',
  'dimensionality': 'intercalated ion',
  'efg': [],
  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64390.xml target='_blank' >JVASP-64390</a>",
  'typ': 'bulk',
  'exfoliation_energy': 'na',
  'spg': '216',
  'crys': 'cubic',
  'density': 4.251,
  'poisson': 'na',
  'raw_files': ['OPT-LOPTICS,JVASP-64390.zip,https://ndownloader.figshare.com/files/24862082',
   'OPT-Bandst,JVASP-64390.zip,https://ndownloader.figshare.com/files/23978264',
   'TBMBJ,JVASP-64390.zip,https://ndownloader.figshare.com/files/23686421',
   'DFT-SCF,JVASP-64390.zip,https://ndownloader.figshare.com/files/23473643'],
  'nat': 6,
  'bulk_modulus_kv': 'na',
  'shear_modulus_gv': 'na',
  'mbj_bandgap': 0.0,
  'hse_gap': 'na',
  'reference': 'auid-4e3e0fd3ac0575fb',
  'search': '-Ba-K-Ru'},
 {'jid': 'JVASP-85862',
  'spg_number': '62',
  'spg_symbol': 'Pnma',
  'formula': 'SnPd2',
  'formation_energy_peratom': -0.49196,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.0,
  'atoms': {'lattice_mat': [[0.0, -1e-16, -4.366897870579651],
    [0.0, -5.757232100000577, 0.0],
    [-8.251210740685147, 0.0, 0.0]],
   'coords': [[-0.9243344298541047, -4.575035305655093, -3.275175],
    [-3.201270570145896, -1.6964203056550926, -3.275175],
    [-7.326875570145895, -1.1821946943449073, -1.091725],
    [-5.049939429854105, -4.060809694344907, -1.091725],
    [-5.84229852697524, -2.59356567890039, -3.275175],
    [-6.534516473024761, -5.472180678900388, -3.275175],
    [-2.4089114730247623, -3.1636643210996116, -1.091725],
    [-1.7166935269752364, -0.28504932109960984, -1.091725],
    [-0.49996327819225067, -1.8923270570837838, -3.275175],
    [-3.6256417218077486, -4.770942057083784, -3.275175],
    [-7.751246721807751, -3.864902942916216, -1.091725],
    [-4.625568278192249, -0.9862879429162145, -1.091725]],
   'elements': ['Sn',
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    'Sn',
    'Sn',
    'Pd',
    'Pd',
    'Pd',
    'Pd',
    'Pd',
    'Pd',
    'Pd',
    'Pd'],
   'abc': [4.3669, 5.75723, 8.25121],
   'angles': [90.0, 90.0, 90.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},
  'slme': 'na',
  'magmom_oszicar': 0.0,
  'spillage': 'na',
  'elastic_tensor': 'na',
  'effective_masses_300K': {'p': 'na', 'n': 'na'},
  'kpoint_length_unit': 90,
  'maxdiff_mesh': 'na',
  'maxdiff_bz': 'na',
  'encut': 500,
  'optb88vdw_total_energy': -2.1543,
  'epsx': 121.5382,
  'epsy': 97.2298,
  'epsz': 137.846,
  'mepsx': 'na',
  'mepsy': 'na',
  'mepsz': 'na',
  'modes': 'na',
  'magmom_outcar': 0.0,
  'max_efg': 'na',
  'avg_elec_mass': 'na',
  'avg_hole_mass': 'na',
  'icsd': '42595,158363,158364,158365',
  'dfpt_piezo_max_eij': 'na',
  'dfpt_piezo_max_dij': 'na',
  'dfpt_piezo_max_dielectric': 'na',
  'dfpt_piezo_max_dielectric_electronic': 'na',
  'dfpt_piezo_max_dielectric_ionic': 'na',
  'max_ir_mode': 'na',
  'min_ir_mode': 'na',
  'n-Seebeck': 'na',
  'p-Seebeck': 'na',
  'n-powerfact': 'na',
  'p-powerfact': 'na',
  'ncond': 'na',
  'pcond': 'na',
  'nkappa': 'na',
  'pkappa': 'na',
  'ehull': 0.0,
  'Tc_supercon': 'na',
  'dimensionality': '3D-bulk',
  'efg': [],
  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-85862.xml target='_blank' >JVASP-85862</a>",
  'typ': 'bulk',
  'exfoliation_energy': 'na',
  'spg': '62',
  'crys': 'orthorhombic',
  'density': 10.616,
  'poisson': 'na',
  'raw_files': ['OPT-LOPTICS,JVASP-85862.zip,https://ndownloader.figshare.com/files/25257065',
   'OPT-Bandst,JVASP-85862.zip,https://ndownloader.figshare.com/files/24010364',
   'DFT-SCF,JVASP-85862.zip,https://ndownloader.figshare.com/files/23566259'],
  'nat': 12,
  'bulk_modulus_kv': 'na',
  'shear_modulus_gv': 'na',
  'mbj_bandgap': 'na',
  'hse_gap': 'na',
  'reference': 'mp-1851',
  'search': '-Pd-Sn'},
 {'jid': 'JVASP-64104',
  'spg_number': '216',
  'spg_symbol': 'F-43m',
  'formula': 'Ba4TaCu',
  'formation_energy_peratom': 1.2472,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.0,
  'atoms': {'lattice_mat': [[-0.0, 4.896339150327006, 4.896339150327006],
    [4.896339150327006, 0.0, 4.896339150327006],
    [4.896339150327006, 4.896339150327006, 0.0]],
   'coords': [[6.120806379898757, 3.671878516441303, 3.6718785164413026],
    [6.120806379898756, 6.120806379898756, 6.120806379898756],
    [3.6718785164413026, 6.120806379898756, 3.6718785164413026],
    [3.6718785164413026, 3.6718785164413026, 6.120806379898756],
    [0.0, 0.0, 0.0],
    [2.44817, 2.44817, 2.44817]],
   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Ta', 'Cu'],
   'abc': [6.92447, 6.92447, 6.92447],
   'angles': [60.0, 60.0, 60.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '']},
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  'magmom_oszicar': 4.085,
  'spillage': 'na',
  'elastic_tensor': 'na',
  'effective_masses_300K': {'p': 'na', 'n': 'na'},
  'kpoint_length_unit': 45,
  'maxdiff_mesh': 'na',
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  'encut': 600,
  'optb88vdw_total_energy': 0.06746,
  'epsx': 204.8899,
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  'epsz': 204.8899,
  'mepsx': 'na',
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  'magmom_outcar': 2.1630000000000003,
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  'avg_elec_mass': 'na',
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  'icsd': '',
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  'ncond': 'na',
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  'ehull': 1.29,
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  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64104.xml target='_blank' >JVASP-64104</a>",
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  'exfoliation_energy': 'na',
  'spg': '216',
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  'density': 5.615,
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  'reference': 'auid-e810a6c38790649e',
  'search': '-Ba-Cu-Ta'},
 {'jid': 'JVASP-14790',
  'spg_number': '221',
  'spg_symbol': 'Pm-3m',
  'formula': 'TiNi',
  'formation_energy_peratom': -0.37856,
  'func': 'OptB88vdW',
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  'atoms': {'lattice_mat': [[3.0017323781469005, -0.0, 0.0],
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   'coords': [[1.500865, 1.500865, 1.500865], [0.0, 0.0, 0.0]],
   'elements': ['Ti', 'Ni'],
   'abc': [3.00173, 3.00173, 3.00173],
   'angles': [90.0, 90.0, 90.0],
   'cartesian': True,
   'props': ['', '']},
  'slme': 'na',
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  'elastic_tensor': [[170.5, 158.2, 158.2, -0.0, -0.0, 0.0],
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   [158.2, 158.2, 170.5, -0.0, 0.0, 0.0],
   [-0.0, 0.0, -0.0, 43.5, 0.0, 0.0],
   [-0.0, 0.0, 0.0, 0.0, 43.5, 0.0],
   [0.0, -0.0, 0.0, 0.0, 0.0, 43.5]],
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  'kpoint_length_unit': 50,
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  'optb88vdw_total_energy': -3.61681,
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  'dfpt_piezo_max_eij': 'na',
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  'n-Seebeck': 6.900000000000001,
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  'ncond': 7022518.2,
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  'reference': 'mp-571',
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 {'jid': 'JVASP-15261',
  'spg_number': '194',
  'spg_symbol': 'P6_3/mmc',
  'formula': 'Ti2CS',
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    [1.60519, -0.9267585201799822, 2.81491],
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   'elements': ['Ti', 'Ti', 'Ti', 'Ti', 'C', 'C', 'S', 'S'],
   'abc': [3.210379, 3.210379, 11.25964],
   'angles': [90.0, 90.0, 120.0],
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  'n-Seebeck': -39.96,
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 {'jid': 'JVASP-86579',
  'spg_number': '139',
  'spg_symbol': 'I4/mmm',
  'formula': 'BaBi4Br2O6',
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   'angles': [96.9835, 96.9835, 90.0],
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 {'jid': 'JVASP-37034',
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 {'jid': 'JVASP-98092',
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 {'jid': 'JVASP-48167',
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 {'jid': 'JVASP-38310',
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 {'jid': 'JVASP-64726',
  'spg_number': '216',
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  'formula': 'Ba4MgZr',
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 {'jid': 'JVASP-98802',
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 {'jid': 'JVASP-38314',
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 {'jid': 'JVASP-52478',
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 {'jid': 'JVASP-16139',
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 {'jid': 'JVASP-63959',
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 {'jid': 'JVASP-64048',
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 {'jid': 'JVASP-64948',
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 {'jid': 'JVASP-38201',
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 {'jid': 'JVASP-97855',
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 {'jid': 'JVASP-88010',
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 {'jid': 'JVASP-91747',
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 {'jid': 'JVASP-52342',
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 {'jid': 'JVASP-97432',
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 {'jid': 'JVASP-15811',
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 {'jid': 'JVASP-91795',
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 {'jid': 'JVASP-39287',
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 {'jid': 'JVASP-37056',
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  'n-Seebeck': 7.63,
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  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-37056.xml target='_blank' >JVASP-37056</a>",
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  'spg': '216',
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  'density': 4.767,
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   'OPT-Bandst,JVASP-37056.zip,https://ndownloader.figshare.com/files/23885561',
   'DFT-SCF,JVASP-37056.zip,https://ndownloader.figshare.com/files/23353190'],
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  'reference': 'mp-999072',
  'search': '-Al-Ti-Zn'},
 {'jid': 'JVASP-86206',
  'spg_number': '11',
  'spg_symbol': 'P2_1/m',
  'formula': 'H3AuC2NCl',
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   'abc': [4.037744, 6.18835, 9.061895],
   'angles': [90.0, 93.2637, 90.0],
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   [-1.9, 0.5, 15.4, 0.0, 11.5, 0.0],
   [-0.0, -0.0, 0.0, -2.2, 0.0, 2.7]],
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 {'jid': 'JVASP-12124',
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  'formula': 'ZnCu3H6Cl2O6',
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 {'jid': 'JVASP-15113',
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 {'jid': 'JVASP-86028',
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  'formula': 'ScCr2AgH4O10',
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 {'jid': 'JVASP-28637',
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 {'jid': 'JVASP-86275',
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 {'jid': 'JVASP-42805',
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 {'jid': 'JVASP-97680',
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 {'jid': 'JVASP-97383',
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  'hse_gap': 'na',
  'reference': 'mp-4307',
  'search': '-Ba-Ir-O'},
 {'jid': 'JVASP-85666',
  'spg_number': '99',
  'spg_symbol': 'P4mm',
  'formula': 'CuH4Pb2Cl2O4',
  'formation_energy_peratom': -1.06144,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.267,
  'atoms': {'lattice_mat': [[5.892954091451391, 0.0, 0.0],
    [0.0, 5.892954091451391, 0.0],
    [0.0, -0.0, 5.526867852890237]],
   'coords': [[0.0, 0.0, 0.17305069847028598],
    [1.77440978066398, 4.118540219336019, 0.6560127754931943],
    [4.118540219336019, 1.77440978066398, 0.6560127754931943],
    [4.118540219336019, 4.118540219336019, 0.6560127754931943],
    [1.77440978066398, 1.77440978066398, 0.6560127754931943],
    [0.0, 2.946475, 4.02518472194605],
    [2.946475, 0.0, 4.02518472194605],
    [0.0, 0.0, 2.7196234643710664],
    [2.946475, 2.946475, 2.3041741288709683],
    [1.3885951365006328, 4.504354863499369, 5.361263007105697],
    [4.504354863499369, 1.3885951365006328, 5.361263007105697],
    [4.504354863499369, 4.504354863499369, 5.361263007105697],
    [1.3885951365006328, 1.3885951365006328, 5.361263007105697]],
   'elements': ['Cu',
    'H',
    'H',
    'H',
    'H',
    'Pb',
    'Pb',
    'Cl',
    'Cl',
    'O',
    'O',
    'O',
    'O'],
   'abc': [5.89295, 5.89295, 5.52687],
   'angles': [90.0, 90.0, 90.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '']},
  'slme': 'na',
  'magmom_oszicar': 0.992,
  'spillage': 'na',
  'elastic_tensor': 'na',
  'effective_masses_300K': {'p': 'na', 'n': 'na'},
  'kpoint_length_unit': 50,
  'maxdiff_mesh': 'na',
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  'encut': 1100,
  'optb88vdw_total_energy': -3.12911,
  'epsx': 4.6584,
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  'epsz': 4.0924,
  'mepsx': 'na',
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  'magmom_outcar': 0.9479999999999998,
  'max_efg': 'na',
  'avg_elec_mass': 'na',
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  'icsd': '81589',
  'dfpt_piezo_max_eij': 'na',
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  'dfpt_piezo_max_dielectric': 'na',
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  'max_ir_mode': 'na',
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  'ncond': 'na',
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  'ehull': 0.0223,
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  'dimensionality': 'intercalated ion',
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  'density': 5.337,
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   'OPT-Bandst,JVASP-85666.zip,https://ndownloader.figshare.com/files/24009104',
   'DFT-SCF,JVASP-85666.zip,https://ndownloader.figshare.com/files/23547170'],
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  'reference': 'mp-643378',
  'search': '-Cl-Cu-H-O-Pb'},
 {'jid': 'JVASP-65024',
  'spg_number': '216',
  'spg_symbol': 'F-43m',
  'formula': 'Mg4BeNi',
  'formation_energy_peratom': 0.55522,
  'func': 'OptB88vdW',
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    [4.783560712471797, 4.783560712471797, 4.783560712471797],
    [2.8729231157681676, 4.783560712471797, 2.872923115768167],
    [2.872923115768167, 2.872923115768167, 4.783560712471797],
    [0.0, 0.0, 0.0],
    [1.91412, 1.91412, 1.91412]],
   'elements': ['Mg', 'Mg', 'Mg', 'Mg', 'Be', 'Ni'],
   'abc': [5.413949, 5.413949, 5.413949],
   'angles': [60.0, 60.0, 60.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '']},
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  'kpoint_length_unit': 95,
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  'encut': 800,
  'optb88vdw_total_energy': 0.67273,
  'epsx': 117.8656,
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  'ncond': 'na',
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  'ehull': 0.7111,
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  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-65024.xml target='_blank' >JVASP-65024</a>",
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  'density': 2.441,
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  'reference': 'auid-0b6726cadc3374cc',
  'search': '-Be-Mg-Ni'},
 {'jid': 'JVASP-85272',
  'spg_number': '215',
  'spg_symbol': 'P-43m',
  'formula': 'C3N4',
  'formation_energy_peratom': 0.63388,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 2.767,
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    [0.0, -0.0, 3.454924191394107]],
   'coords': [[0.0, 0.0, 0.0],
    [1.727465, 0.0, 1.72746],
    [0.0, 1.727465, 1.72746],
    [0.8460900509809117, 0.8460900509809117, 0.8813732356492248],
    [2.6088399490190888, 2.6088399490190888, 0.8813732356492248],
    [0.8460900509809117, 2.6088399490190888, 2.5735467643507755],
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   'elements': ['C', 'C', 'C', 'N', 'N', 'N', 'N'],
   'abc': [3.45493, 3.45493, 3.45492],
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   'cartesian': True,
   'props': ['', '', '', '', '', '', '']},
  'slme': 0.53,
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  'spillage': 'na',
  'elastic_tensor': [[809.9, 189.8, 189.8, -0.0, 0.0, 0.0],
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   [0.0, -0.0, -0.0, 0.0, 437.2, -0.0],
   [-0.0, 0.0, 0.0, -0.0, -0.0, 437.2]],
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  'kpoint_length_unit': 25,
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  'optb88vdw_total_energy': -6.72779,
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    '0.0',
    '72.604',
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 {'jid': 'JVASP-38319',
  'spg_number': '221',
  'spg_symbol': 'Pm-3m',
  'formula': 'RbMnO3',
  'formation_energy_peratom': -1.42903,
  'func': 'OptB88vdW',
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  'atoms': {'lattice_mat': [[3.855087438902826, 0.0, 0.0],
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    [1.927545, 1.927545, 1.92753],
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    [1.927545, 1.927545, 0.0],
    [1.927545, 0.0, 1.92753]],
   'elements': ['Rb', 'Mn', 'O', 'O', 'O'],
   'abc': [3.85509, 3.85509, 3.85506],
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   'props': ['', '', '', '', '']},
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   ['O',
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    '105.545',
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 {'jid': 'JVASP-85558',
  'spg_number': '62',
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   'elements': ['Ce', 'Ce', 'Ce', 'Ce', 'Cu', 'Cu', 'Cu', 'Cu'],
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 {'jid': 'JVASP-48311',
  'spg_number': '216',
  'spg_symbol': 'F-43m',
  'formula': 'Li4MnF7',
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   'coords': [[-1.0498156429752705, 1.049819797115289, 3.1043202028847103],
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    [1.0498197971152883, 3.10432020288471, -1.0498156429752692],
    [1.0498197971152887, 1.049819797115289, 5.20395564297527],
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    [1.0423906026455798e-16, 0.0, 6.341652920491889],
    [1.0423906026455798e-16, 2.187508766351898, 4.154144154139991],
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   'elements': ['Li',
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 {'jid': 'JVASP-86155',
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 {'jid': 'JVASP-49950',
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   'abc': [3.99659, 5.762308, 5.762308],
   'angles': [81.0751, 90.0, 90.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},
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  'kpoint_length_unit': 50,
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  'encut': 1100,
  'optb88vdw_total_energy': -3.70008,
  'epsx': 10.7222,
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  'dfpt_piezo_max_dielectric_electronic': 'na',
  'dfpt_piezo_max_dielectric_ionic': 'na',
  'max_ir_mode': 'na',
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  'n-Seebeck': 'na',
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  'ncond': 'na',
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  'spg': '67',
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  'density': 2.001,
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   'DFT-SCF,JVASP-85786.zip,https://ndownloader.figshare.com/files/23566163'],
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  'reference': 'mp-696678',
  'search': '-H-N-O-P'},
 {'jid': 'JVASP-98719',
  'spg_number': '15',
  'spg_symbol': 'C2/c',
  'formula': 'AsClF8',
  'formation_energy_peratom': -1.52764,
  'func': 'OptB88vdW',
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    [3.6096982318954725, 1.9375354536716818, 7.878269749972287]],
   'elements': ['As',
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    'Cl',
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    'F',
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    'F',
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   'abc': [5.632257, 5.632261, 9.933304],
   'angles': [71.6599, 71.6598, 87.2546],
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  'reference': 'mp-27926',
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 {'jid': 'JVASP-48233',
  'spg_number': '2',
  'spg_symbol': 'P-1',
  'formula': 'Li4Mn5O10',
  'formation_energy_peratom': -1.99341,
  'func': 'OptB88vdW',
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    [-4.91351210752594, -1.8723642790976291, -6.525922471264702]],
   'elements': ['Li',
    'Li',
    'Li',
    'Li',
    'Mn',
    'Mn',
    'Mn',
    'Mn',
    'Mn',
    'O',
    'O',
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    'O',
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   'abc': [5.089446, 4.8972, 7.482411],
   'angles': [109.0987, 71.7524, 99.4338],
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  'n-Seebeck': 22.376666666666665,
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  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-48233.xml target='_blank' >JVASP-48233</a>",
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  'density': 4.599,
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  'raw_files': ['OPT-LOPTICS,JVASP-48233.zip,https://ndownloader.figshare.com/files/24826574',
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   'TBMBJ,JVASP-48233.zip,https://ndownloader.figshare.com/files/23668367',
   'DFT-SCF,JVASP-48233.zip,https://ndownloader.figshare.com/files/23430938'],
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  'mbj_bandgap': 0.0,
  'hse_gap': 'na',
  'reference': 'mp-763609',
  'search': '-Li-Mn-O'},
 {'jid': 'JVASP-89267',
  'spg_number': '2',
  'spg_symbol': 'P-1',
  'formula': 'CuWO4',
  'formation_energy_peratom': -1.80795,
  'func': 'OptB88vdW',
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   'elements': ['Cu', 'Cu', 'W', 'W', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'],
   'abc': [4.709022, 4.926955, 5.917708],
   'angles': [87.7704, 83.1574, 87.3286],
   'cartesian': True,
   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},
  'slme': 'na',
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  'elastic_tensor': [[174.8, 103.5, 97.8, -33.0, -6.1, -45.2],
   [103.5, 276.4, 105.5, -48.3, -18.6, -18.1],
   [97.8, 105.5, 179.4, -13.5, -22.7, -41.1],
   [-33.0, -48.3, -13.5, 68.5, -0.8, -5.1],
   [-6.1, -18.6, -22.7, -0.8, 67.8, -0.4],
   [-45.2, -18.1, -41.1, -5.1, -0.4, 40.9]],
  'effective_masses_300K': {'p': 'na', 'n': 'na'},
  'kpoint_length_unit': 35,
  'maxdiff_mesh': 'na',
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  'optb88vdw_total_energy': -5.50988,
  'epsx': 48.0026,
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  'reference': 'mp-510632',
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 {'jid': 'JVASP-85714',
  'spg_number': '139',
  'spg_symbol': 'I4/mmm',
  'formula': 'Sr2CoO3',
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  'func': 'OptB88vdW',
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    [1.5218127333413107, 2.5171799999999998, 1.206857442097791]],
   'elements': ['Sr', 'Sr', 'Co', 'O', 'O', 'O'],
   'abc': [3.559572, 3.559572, 7.567923],
   'angles': [76.4086, 103.5914, 89.9917],
   'cartesian': True,
   'props': ['', '', '', '', '', '']},
  'slme': 'na',
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  'ehull': 0.3315,
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  'reference': 'mp-644424',
  'search': '-Co-O-Sr'},
 {'jid': 'JVASP-98039',
  'spg_number': '62',
  'spg_symbol': 'Pnma',
  'formula': 'Ho5CoSb2',
  'formation_energy_peratom': -0.74275,
  'func': 'OptB88vdW',
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  'efg': [['Li',
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    '-0.181',
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    '0.374'],
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    '-20.691',
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    '14.813',
    '25.11',
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   ['O',
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    '8.178',
    '-15.264',
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    '26.019',
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    '1.862'],
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    '-33.254',
    '18.205',
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    '18.205',
    '48.707',
    '-81.448',
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  'density': 4.102,
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 {'jid': 'JVASP-42222',
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  'formula': 'Na2BiO3',
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 {'jid': 'JVASP-38614',
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 {'jid': 'JVASP-22722',
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  'formula': 'MoBr3',
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 {'jid': 'JVASP-86679',
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 {'jid': 'JVASP-64133',
  'spg_number': '216',
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  'formula': 'Ba4SnSe',
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   'angles': [60.0, 60.0, 60.0],
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   'props': ['', '', '', '', '', '']},
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  'optb88vdw_total_energy': -0.28049,
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   'DFT-SCF,JVASP-64133.zip,https://ndownloader.figshare.com/files/23472665'],
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 {'jid': 'JVASP-90169',
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  'spg_symbol': 'P-62m',
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   'abc': [3.98348, 6.983882, 6.983869],
   'angles': [120.0, 90.0, 90.0],
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 {'jid': 'JVASP-64910',
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  'spg_symbol': 'I-4m2',
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 {'jid': 'JVASP-63917',
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 {'jid': 'JVASP-14998',
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 {'jid': 'JVASP-15432',
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   'elements': ['Si', 'Si', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'B'],
   'abc': [6.117544, 6.117544, 2.89964],
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   'props': ['', '', '', '', '', '', '', '', '']},
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 {'jid': 'JVASP-28964',
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 {'jid': 'JVASP-14915',
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 {'jid': 'JVASP-88123',
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 {'jid': 'JVASP-91891',
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 {'jid': 'JVASP-64588',
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 {'jid': 'JVASP-38283',
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    [2.20318, 2.20318, 0.0],
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   'elements': ['Rb', 'Tl', 'O', 'O', 'O'],
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   'cartesian': True,
   'props': ['', '', '', '', '']},
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  'epsx': 92.0352,
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 {'jid': 'JVASP-37407',
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    [2.031185, 0.0, 2.031185],
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 {'jid': 'JVASP-14958',
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 {'jid': 'JVASP-37424',
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  'formula': 'Ta2Be2O5',
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 {'jid': 'JVASP-36897',
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 {'jid': 'JVASP-90431',
  'spg_number': '74',
  'spg_symbol': 'Imma',
  'formula': 'MnO3',
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 {'jid': 'JVASP-48095',
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 {'jid': 'JVASP-589',
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 {'jid': 'JVASP-63969',
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 {'jid': 'JVASP-98363',
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 {'jid': 'JVASP-98301',
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 {'jid': 'JVASP-107743',
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 {'jid': 'JVASP-86978',
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 {'jid': 'JVASP-97506',
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 {'jid': 'JVASP-90438',
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 {'jid': 'JVASP-97342',
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 {'jid': 'JVASP-90539',
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 {'jid': 'JVASP-91612',
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 {'jid': 'JVASP-91750',
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 {'jid': 'JVASP-91993',
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 {'jid': 'JVASP-64544',
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  'icsd': '',
  'dfpt_piezo_max_eij': 'na',
  'dfpt_piezo_max_dij': 'na',
  'dfpt_piezo_max_dielectric': 'na',
  'dfpt_piezo_max_dielectric_electronic': 'na',
  'dfpt_piezo_max_dielectric_ionic': 'na',
  'max_ir_mode': 'na',
  'min_ir_mode': 'na',
  'n-Seebeck': 'na',
  'p-Seebeck': 'na',
  'n-powerfact': 'na',
  'p-powerfact': 'na',
  'ncond': 'na',
  'pcond': 'na',
  'nkappa': 'na',
  'pkappa': 'na',
  'ehull': 0.8123,
  'Tc_supercon': 'na',
  'dimensionality': 'intercalated ion',
  'efg': [],
  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64544.xml target='_blank' >JVASP-64544</a>",
  'typ': 'bulk',
  'exfoliation_energy': 'na',
  'spg': '216',
  'crys': 'cubic',
  'density': 4.805,
  'poisson': 'na',
  'raw_files': ['OPT-LOPTICS,JVASP-64544.zip,https://ndownloader.figshare.com/files/24862532',
   'OPT-Bandst,JVASP-64544.zip,https://ndownloader.figshare.com/files/23974172',
   'TBMBJ,JVASP-64544.zip,https://ndownloader.figshare.com/files/23686526',
   'DFT-SCF,JVASP-64544.zip,https://ndownloader.figshare.com/files/23474078'],
  'nat': 6,
  'bulk_modulus_kv': 'na',
  'shear_modulus_gv': 'na',
  'mbj_bandgap': 0.0,
  'hse_gap': 'na',
  'reference': 'auid-932ae9c0f36ef16f',
  'search': '-Ba-Te-Zn'},
 {'jid': 'JVASP-64803',
  'spg_number': '216',
  'spg_symbol': 'F-43m',
  'formula': 'Ba4CoCl',
  'formation_energy_peratom': 0.57399,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.0,
  'atoms': {'lattice_mat': [[0.0, 4.92984676002062, 4.92984676002062],
    [4.92984676002062, -0.0, 4.92984676002062],
    [4.92984676002062, 4.92984676002062, -0.0]],
   'coords': [[6.165217495243846, 3.694482504756192, 3.694482504756192],
    [6.165217495243846, 6.165217495243846, 6.165217495243846],
    [3.694482504756192, 6.165217495243846, 3.6944825047561927],
    [3.6944825047561927, 3.6944825047561927, 6.165217495243846],
    [0.0, 0.0, 0.0],
    [2.464925, 2.464925, 2.464925]],
   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Co', 'Cl'],
   'abc': [6.971861, 6.971861, 6.971861],
   'angles': [60.0, 60.0, 60.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '']},
  'slme': 'na',
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  'spillage': 'na',
  'elastic_tensor': 'na',
  'effective_masses_300K': {'p': 'na', 'n': 'na'},
  'kpoint_length_unit': 65,
  'maxdiff_mesh': 'na',
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  'encut': 650,
  'optb88vdw_total_energy': 0.03981,
  'epsx': 122.5143,
  'epsy': 122.5143,
  'epsz': 122.5143,
  'mepsx': 'na',
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  'icsd': '',
  'dfpt_piezo_max_eij': 'na',
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  'max_ir_mode': 'na',
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  'n-Seebeck': 'na',
  'p-Seebeck': 'na',
  'n-powerfact': 'na',
  'p-powerfact': 'na',
  'ncond': 'na',
  'pcond': 'na',
  'nkappa': 'na',
  'pkappa': 'na',
  'ehull': 1.2499,
  'Tc_supercon': 'na',
  'dimensionality': 'intercalated ion',
  'efg': [],
  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64803.xml target='_blank' >JVASP-64803</a>",
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  'exfoliation_energy': 'na',
  'spg': '216',
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  'density': 4.461,
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   'OPT-Bandst,JVASP-64803.zip,https://ndownloader.figshare.com/files/23975159',
   'DFT-SCF,JVASP-64803.zip,https://ndownloader.figshare.com/files/23488832'],
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  'reference': 'auid-e5b38018c9f50e0f',
  'search': '-Ba-Cl-Co'},
 {'jid': 'JVASP-64203',
  'spg_number': '216',
  'spg_symbol': 'F-43m',
  'formula': 'Ba4MgPd',
  'formation_energy_peratom': 0.49626,
  'func': 'OptB88vdW',
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  'atoms': {'lattice_mat': [[-0.0, 4.991669633599433, 4.991669633599433],
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    [6.248812546385553, 6.248812546385553, 6.248812546385553],
    [3.734522461944462, 6.248812546385553, 3.734522461944462],
    [3.734522461944462, 3.734522461944462, 6.248812546385553],
    [2.495835, 2.495835, 2.495835],
    [0.0, 0.0, 0.0]],
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   'abc': [7.059287, 7.059287, 7.059287],
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   'cartesian': True,
   'props': ['', '', '', '', '', '']},
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  'optb88vdw_total_energy': 0.5324,
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  'ehull': 0.7815,
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 {'jid': 'JVASP-64878',
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   'elements': ['Zr', 'Be', 'Be', 'Cr'],
   'abc': [4.764767, 4.764767, 4.764767],
   'angles': [135.3504, 135.3504, 64.9863],
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   'props': ['', '', '', '']},
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   [137.2, 107.6, 87.3, 0.0, 0.0, -0.0],
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  'optb88vdw_total_energy': -3.9506,
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 {'jid': 'JVASP-3657',
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 {'jid': 'JVASP-65073',
  'spg_number': '216',
  'spg_symbol': 'F-43m',
  'formula': 'ZrBePb4',
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   'elements': ['Zr', 'Be', 'Pb', 'Pb', 'Pb', 'Pb'],
   'abc': [6.261827, 6.261827, 6.261827],
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   'cartesian': True,
   'props': ['', '', '', '', '', '']},
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 {'jid': 'JVASP-98620',
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 {'jid': 'JVASP-89977',
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 {'jid': 'JVASP-97998',
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 {'jid': 'JVASP-91944',
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 {'jid': 'JVASP-91852',
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 {'jid': 'JVASP-97390',
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 {'jid': 'JVASP-50695',
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 {'jid': 'JVASP-97930',
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 {'jid': 'JVASP-63926',
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  'raw_files': ['OPT-LOPTICS,JVASP-63926.zip,https://ndownloader.figshare.com/files/24865400',
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   'TBMBJ,JVASP-63926.zip,https://ndownloader.figshare.com/files/23686079',
   'DFT-SCF,JVASP-63926.zip,https://ndownloader.figshare.com/files/23471546'],
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 {'jid': 'JVASP-98190',
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  'formula': 'Nb5Si3',
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 {'jid': 'JVASP-97755',
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 {'jid': 'JVASP-85565',
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 {'jid': 'JVASP-88373',
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 {'jid': 'JVASP-97442',
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 {'jid': 'JVASP-64057',
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 {'jid': 'JVASP-22648',
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 {'jid': 'JVASP-98735',
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    'Li',
    'Li',
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    'Sn',
    'Sn',
    'Sn',
    'Sn',
    'Sn',
    'Sn',
    'Sn'],
   'abc': [6.78064, 6.85005, 9.901945],
   'angles': [98.0828, 110.0225, 90.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '']},
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  'optb88vdw_total_energy': -1.08237,
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  'spg': '12',
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  'reference': 'mp-30254',
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 {'jid': 'JVASP-64956',
  'spg_number': '119',
  'spg_symbol': 'I-4m2',
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    [1.85768, 0.0, 2.15852],
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   'abc': [5.053591, 5.053591, 5.053591],
   'angles': [136.8651, 136.8651, 62.6456],
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   'props': ['', '', '', '']},
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 {'jid': 'JVASP-64334',
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 {'jid': 'JVASP-64739',
  'spg_number': '216',
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  'formula': 'Ba4LiNb',
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   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Li', 'Nb'],
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 {'jid': 'JVASP-64994',
  'spg_number': '216',
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  'formula': 'BeCo4Ru',
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 {'jid': 'JVASP-97864',
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 {'jid': 'JVASP-42666',
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    '0.0',
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    '0.0',
    '0.0',
    '-3.205',
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    '0.0',
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    '-0.0',
    '45.044',
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    '-0.0',
    '-0.0',
    '-17.065']],
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  'spg': '59',
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  'density': 4.768,
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  'reference': 'mp-763300',
  'search': '-Fe-Li-O'},
 {'jid': 'JVASP-1759',
  'spg_number': '194',
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   'n': [2.21, 2.21, 1.4]},
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  'density': 0.683,
  'poisson': 0.11,
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 {'jid': 'JVASP-107744',
  'spg_number': '123',
  'spg_symbol': 'P4/mmm',
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 {'jid': 'JVASP-64105',
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 {'jid': 'JVASP-86037',
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 {'jid': 'JVASP-64547',
  'spg_number': '216',
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   'props': ['', '', '', '', '', '']},
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 {'jid': 'JVASP-63970',
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  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-63970.xml target='_blank' >JVASP-63970</a>",
  'typ': 'bulk',
  'exfoliation_energy': 'na',
  'spg': '216',
  'crys': 'cubic',
  'density': 5.456,
  'poisson': 'na',
  'raw_files': ['OPT-LOPTICS,JVASP-63970.zip,https://ndownloader.figshare.com/files/24865496',
   'OPT-Bandst,JVASP-63970.zip,https://ndownloader.figshare.com/files/23976506',
   'DFT-SCF,JVASP-63970.zip,https://ndownloader.figshare.com/files/23471744'],
  'nat': 6,
  'bulk_modulus_kv': 'na',
  'shear_modulus_gv': 'na',
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  'hse_gap': 'na',
  'reference': 'auid-59aa8a3bf6249207',
  'search': '-Ba-Sb-Tc'},
 {'jid': 'JVASP-64612',
  'spg_number': '216',
  'spg_symbol': 'F-43m',
  'formula': 'Ba4SrRu',
  'formation_energy_peratom': 0.90355,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.0,
  'atoms': {'lattice_mat': [[-0.0, 5.06351634293758, 5.06351634293758],
    [5.06351634293758, 0.0, 5.06351634293758],
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    [6.30483924620589, 6.30483924620589, 6.30483924620589],
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    [0.0, 0.0, 0.0],
    [2.53176, 2.53176, 2.53176]],
   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Sr', 'Ru'],
   'abc': [7.160899, 7.160899, 7.160899],
   'angles': [60.0, 60.0, 60.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '']},
  'slme': 'na',
  'magmom_oszicar': 0.53,
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  'elastic_tensor': 'na',
  'effective_masses_300K': {'p': 'na', 'n': 'na'},
  'kpoint_length_unit': 70,
  'maxdiff_mesh': 'na',
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  'encut': 500,
  'optb88vdw_total_energy': 0.24673,
  'epsx': 157.836,
  'epsy': 157.836,
  'epsz': 157.836,
  'mepsx': 'na',
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  'mepsz': 'na',
  'modes': 'na',
  'magmom_outcar': 1.0180000000000002,
  'max_efg': 'na',
  'avg_elec_mass': 'na',
  'avg_hole_mass': 'na',
  'icsd': '',
  'dfpt_piezo_max_eij': 'na',
  'dfpt_piezo_max_dij': 'na',
  'dfpt_piezo_max_dielectric': 'na',
  'dfpt_piezo_max_dielectric_electronic': 'na',
  'dfpt_piezo_max_dielectric_ionic': 'na',
  'max_ir_mode': 'na',
  'min_ir_mode': 'na',
  'n-Seebeck': 'na',
  'p-Seebeck': 'na',
  'n-powerfact': 'na',
  'p-powerfact': 'na',
  'ncond': 'na',
  'pcond': 'na',
  'nkappa': 'na',
  'pkappa': 'na',
  'ehull': 0.9226,
  'Tc_supercon': 'na',
  'dimensionality': 'intercalated ion',
  'efg': [],
  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64612.xml target='_blank' >JVASP-64612</a>",
  'typ': 'bulk',
  'exfoliation_energy': 'na',
  'spg': '216',
  'crys': 'cubic',
  'density': 4.72,
  'poisson': 'na',
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   'OPT-Bandst,JVASP-64612.zip,https://ndownloader.figshare.com/files/23974406',
   'DFT-SCF,JVASP-64612.zip,https://ndownloader.figshare.com/files/23474222'],
  'nat': 6,
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  'shear_modulus_gv': 'na',
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  'hse_gap': 'na',
  'reference': 'auid-a86c713f574eb54d',
  'search': '-Ba-Ru-Sr'},
 {'jid': 'JVASP-64684',
  'spg_number': '216',
  'spg_symbol': 'F-43m',
  'formula': 'Ba4HfIn',
  'formation_energy_peratom': 0.70026,
  'func': 'OptB88vdW',
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  'atoms': {'lattice_mat': [[-0.0, 4.9947246609705935, 4.9947246609705935],
    [4.9947246609705935, -0.0, 4.9947246609705935],
    [4.9947246609705935, 4.9947246609705935, 0.0]],
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    [2.49736, 2.49736, 2.49736],
    [0.0, 0.0, 0.0]],
   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Hf', 'In'],
   'abc': [7.063601, 7.063601, 7.063601],
   'angles': [60.0, 60.0, 60.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '']},
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  'epsx': 190.1563,
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  'ehull': 0.9038,
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  'density': 5.615,
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 {'jid': 'JVASP-28356',
  'spg_number': '186',
  'spg_symbol': 'P6_3mc',
  'formula': 'PbS',
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   'coords': [[-2.0611099940227827e-06,
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   'angles': [90.0, 90.0, 120.0004],
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 {'jid': 'JVASP-42726',
  'spg_number': '1',
  'spg_symbol': 'P1',
  'formula': 'Mn3O2F4',
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   'elements': ['Mn',
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    'O',
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   'abc': [5.635184, 5.713539, 7.192193],
   'angles': [74.2534, 74.331, 73.6754],
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   'props': ['',
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  'search': '-F-Mn-O'},
 {'jid': 'JVASP-87915',
  'spg_number': '189',
  'spg_symbol': 'P-62m',
  'formula': 'CeMgPt',
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   'abc': [7.48918, 7.48918, 4.08703],
   'angles': [90.0, 90.0, 120.0],
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  'ehull': 0.0,
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  'density': 9.021,
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  'reference': 'mp-19934',
  'search': '-Ce-Mg-Pt'},
 {'jid': 'JVASP-92203',
  'spg_number': '187',
  'spg_symbol': 'P-6m2',
  'formula': 'SrHfMg6',
  'formation_energy_peratom': 0.10326,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.0,
  'atoms': {'lattice_mat': [[6.636759717647256, 0.0001185423678592, 0.0],
    [-3.318276119231825, 5.747662257543871, 0.0],
    [0.0, 0.0, 5.17231092463656]],
   'coords': [[-0.8296147444445923, 2.3949037890239855, 1.2930775],
    [2.4886846901495625, 0.4790843917831721, 3.8792325000000005],
    [-2.419080104689619, 5.309111761536968, 1.2930775],
    [2.488634277443091, 2.314434799836196, 1.2930775],
    [0.7601081862576026, 5.30892945261448, 1.2930775],
    [0.9221818836592166, 3.4061111167722964, 3.8792325000000005],
    [5.807313640619592, 0.3723198734385646, 3.8792325000000005],
    [4.055692171005217, 3.4062248149942973, 3.8792325000000005]],
   'elements': ['Sr', 'Hf', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'],
   'abc': [6.63676, 6.63676, 5.17231],
   'angles': [90.0, 90.0, 119.998],
   'cartesian': True,
   'props': ['', '', '', '', '', '', '', '']},
  'slme': 'na',
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  'spillage': 'na',
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  'effective_masses_300K': {'p': 'na', 'n': 'na'},
  'kpoint_length_unit': 70,
  'maxdiff_mesh': 'na',
  'maxdiff_bz': 'na',
  'encut': 1100,
  'optb88vdw_total_energy': 0.13447,
  'epsx': 'na',
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  'magmom_outcar': 0.0,
  'max_efg': 'na',
  'avg_elec_mass': 'na',
  'avg_hole_mass': 'na',
  'icsd': '',
  'dfpt_piezo_max_eij': 'na',
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  'dfpt_piezo_max_dielectric': 'na',
  'dfpt_piezo_max_dielectric_electronic': 'na',
  'dfpt_piezo_max_dielectric_ionic': 'na',
  'max_ir_mode': 'na',
  'min_ir_mode': 'na',
  'n-Seebeck': 'na',
  'p-Seebeck': 'na',
  'n-powerfact': 'na',
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  'ncond': 'na',
  'pcond': 'na',
  'nkappa': 'na',
  'pkappa': 'na',
  'ehull': 0.1635,
  'Tc_supercon': 'na',
  'dimensionality': 'intercalated ion',
  'efg': [],
  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-92203.xml target='_blank' >JVASP-92203</a>",
  'typ': 'bulk',
  'exfoliation_energy': 'na',
  'spg': '187',
  'crys': 'hexagonal',
  'density': 3.467,
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  'reference': 'mp-1100159',
  'search': '-Hf-Mg-Sr'},
 {'jid': 'JVASP-43637',
  'spg_number': '189',
  'spg_symbol': 'P-62m',
  'formula': 'Na2O',
  'formation_energy_peratom': -1.34086,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 2.028,
  'atoms': {'lattice_mat': [[-3.6061365842766233,
     0.0002313150271105,
     0.0007106784918334],
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    [0.0012181162484427, 3.0630269503889576, 5.3072358310063015]],
   'coords': [[-3.3636407733710953, -4.327541956134077, 0.43490282011000303],
    [-1.559852558619496, -1.5894972941475456, 3.5442079130541857],
    [-1.559559466073647, 0.8012335766878244, 4.924926858796176],
    [-3.3632954782158544, -1.2638035242003773, 1.3470838830099032],
    [-1.560087315779244, 0.8016786551792215, 2.164128645576922],
    [-3.363080109788402, -3.5857144171381257, 3.5442497920285505],
    [-1.5617835572939502, -3.059193093399913, 1.7749958076173025],
    [-3.363016839440062, 0.004556905338593907, 3.54472115925705],
    [-1.5598521327382722, 0.005016693644374764, 0.006556536349865537]],
   'elements': ['Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'O', 'O', 'O'],
   'abc': [3.60614, 6.12783, 6.12772],
   'angles': [120.0001, 89.9998, 90.0003],
   'cartesian': True,
   'props': ['', '', '', '', '', '', '', '', '']},
  'slme': 0.0,
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  'elastic_tensor': [[96.8, 45.1, 22.1, -0.0, 0.0, 0.0],
   [45.1, 96.8, 22.1, -0.0, -0.0, -0.0],
   [22.1, 22.1, 99.3, -0.0, -0.0, 0.0],
   [-0.0, -0.0, -0.0, 25.9, -0.0, 0.0],
   [0.0, -0.0, -0.0, -0.0, 31.9, 0.0],
   [0.0, -0.0, 0.0, 0.0, 0.0, 31.9]],
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  'kpoint_length_unit': 25,
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  'encut': 850,
  'optb88vdw_total_energy': -1.78301,
  'epsx': 3.2298,
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  'n-Seebeck': 'na',
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  'ncond': 'na',
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   ['Na',
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    '11.347',
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   ['O',
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  'density': 2.633,
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   'DFPT,JVASP-43637.zip,https://ndownloader.figshare.com/files/22955006',
   'OPT-LOPTICS,JVASP-43637.zip,https://ndownloader.figshare.com/files/24820640',
   'OPT-Bandst,JVASP-43637.zip,https://ndownloader.figshare.com/files/23945942',
   'TBMBJ,JVASP-43637.zip,https://ndownloader.figshare.com/files/23667203',
   'DFT-SCF,JVASP-43637.zip,https://ndownloader.figshare.com/files/23376146'],
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  'reference': 'mp-776952',
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 {'jid': 'JVASP-91894',
  'spg_number': '187',
  'spg_symbol': 'P-6m2',
  'formula': 'RbMg7',
  'formation_energy_peratom': 0.1949,
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   'coords': [[3.511949966100995e-06, 2.0276213057100194, 1.32367],
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    [1.9542001770580901, 0.8993664170698251, 3.9710099999999997],
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   'elements': ['Rb', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'],
   'abc': [7.0239, 7.023895, 5.29468],
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  'kpoint_length_unit': 95,
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  'optb88vdw_total_energy': 1.34175,
  'epsx': 254.3764,
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 {'jid': 'JVASP-97343',
  'spg_number': '139',
  'spg_symbol': 'I4/mmm',
  'formula': 'Sr3Fe2O7',
  'formation_energy_peratom': -2.4227,
  'func': 'OptB88vdW',
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    [0.0077994250579406, 0.0080811671645463, 10.379980455350287]],
   'coords': [[2.4797928236080207, 2.5693645492783865, 2.8281859609743867],
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   'elements': ['Sr',
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   'abc': [3.826989, 3.826996, 10.379986],
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  'reference': 'mp-18820',
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 {'jid': 'JVASP-98818',
  'spg_number': '216',
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  'formula': 'Ho4CdRh',
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  'func': 'OptB88vdW',
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   'elements': ['Ho',
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   'abc': [9.501894, 9.501892, 9.50189],
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   'cartesian': True,
   'props': ['',
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 {'jid': 'JVASP-44082',
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  'reference': 'mp-778826',
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 {'jid': 'JVASP-64806',
  'spg_number': '216',
  'spg_symbol': 'F-43m',
  'formula': 'Ba4InSb',
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 {'jid': 'JVASP-50767',
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  'formula': 'Li4CuF7',
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 {'jid': 'JVASP-64916',
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 {'jid': 'JVASP-43752',
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 {'jid': 'JVASP-98569',
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 {'jid': 'JVASP-64463',
  'spg_number': '216',
  'spg_symbol': 'F-43m',
  'formula': 'Ba4InGa',
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 {'jid': 'JVASP-86448',
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 {'jid': 'JVASP-65032',
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 {'jid': 'JVASP-97585',
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 {'jid': 'JVASP-38648',
  'spg_number': '221',
  'spg_symbol': 'Pm-3m',
  'formula': 'NiRuO3',
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  'n-Seebeck': -2.9,
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 {'jid': 'JVASP-37028',
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 {'jid': 'JVASP-86377',
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  'spg_symbol': 'R-3',
  'formula': 'Ce7O12',
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 {'jid': 'JVASP-64879',
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 {'jid': 'JVASP-107785',
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 {'jid': 'JVASP-98366',
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 {'jid': 'JVASP-64745',
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 {'jid': 'JVASP-64019',
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  'max_ir_mode': 'na',
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  'n-powerfact': 'na',
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  'ncond': 'na',
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  'Tc_supercon': 'na',
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  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98047.xml target='_blank' >JVASP-98047</a>",
  'typ': 'bulk',
  'exfoliation_energy': 'na',
  'spg': '2',
  'crys': 'triclinic',
  'density': 6.9,
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  'raw_files': [],
  'nat': 34,
  'bulk_modulus_kv': 'na',
  'shear_modulus_gv': 'na',
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  'reference': 'mp-542140',
  'search': '-Se-Ta-Tl'},
 {'jid': 'JVASP-90239',
  'spg_number': '189',
  'spg_symbol': 'P-62m',
  'formula': 'TaReSi',
  'formation_energy_peratom': -0.39193,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.0,
  'atoms': {'lattice_mat': [[0.0, 0.0, -3.293308934424663],
    [-3.4537306979199722, -5.9820379498911675, 0.0],
    [-3.4537081305084376, 5.982024859897191, 0.0]],
   'coords': [[-2.072242130668861, -3.5892311545333184, -1.646655],
    [-2.763011495605239, 0.00015302148204210294, -1.646655],
    [-5.52579880346431, -2.39277822914043, -1.646655],
    [-0.9034883282207234, -1.564888777915324, 0.0],
    [-5.100439286529169, 8.916876871584674e-05, 0.0],
    [-4.357141182597649, -4.417085102595446, 0.0],
    [-3.453667758480758, 1.9941259815028034, 0.0],
    [-3.4536317768351696, -1.9939026893639538, 0.0],
    [-1.731832809865805e-05, -2.9996245050799103e-05, -1.646655]],
   'elements': ['Ta', 'Ta', 'Ta', 'Re', 'Re', 'Re', 'Si', 'Si', 'Si'],
   'abc': [3.29331, 6.907464, 6.907436],
   'angles': [120.0001, 90.0, 90.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '', '', '', '']},
  'slme': 'na',
  'magmom_oszicar': 0.0,
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  'kpoint_length_unit': 70,
  'maxdiff_mesh': 'na',
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  'encut': 750,
  'optb88vdw_total_energy': -7.84163,
  'epsx': 110.9049,
  'epsy': 110.9061,
  'epsz': 180.6068,
  'mepsx': 'na',
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  'magmom_outcar': 0.0,
  'max_efg': 'na',
  'avg_elec_mass': 'na',
  'avg_hole_mass': 'na',
  'icsd': '',
  'dfpt_piezo_max_eij': 'na',
  'dfpt_piezo_max_dij': 'na',
  'dfpt_piezo_max_dielectric': 'na',
  'dfpt_piezo_max_dielectric_electronic': 'na',
  'dfpt_piezo_max_dielectric_ionic': 'na',
  'max_ir_mode': 'na',
  'min_ir_mode': 'na',
  'n-Seebeck': 'na',
  'p-Seebeck': 'na',
  'n-powerfact': 'na',
  'p-powerfact': 'na',
  'ncond': 'na',
  'pcond': 'na',
  'nkappa': 'na',
  'pkappa': 'na',
  'ehull': 0.0,
  'Tc_supercon': 'na',
  'dimensionality': '3D-bulk',
  'efg': [],
  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90239.xml target='_blank' >JVASP-90239</a>",
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  'exfoliation_energy': 'na',
  'spg': '189',
  'crys': 'hexagonal',
  'density': 14.469,
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  'nat': 9,
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  'mbj_bandgap': 'na',
  'hse_gap': 'na',
  'reference': 'mp-1079158',
  'search': '-Re-Si-Ta'},
 {'jid': 'JVASP-90773',
  'spg_number': '25',
  'spg_symbol': 'Pmm2',
  'formula': 'ZrSn',
  'formation_energy_peratom': -0.24254,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.0,
  'atoms': {'lattice_mat': [[5.354772690406681, 0.0, 0.0],
    [0.0, 6.516487915224889, 0.0],
    [0.0, 0.0, 5.354804099878139]],
   'coords': [[0.0, 1.622074704749077, 3.1200844690250924],
    [0.0, 3.258245, 0.4432744096928301],
    [0.0, 4.894415295250924, 3.1200844690250924],
    [2.677385, 3.258245, 3.126596338409838],
    [0.0, 0.0, 0.4430041772837108],
    [2.677385, 0.0, 3.1269986772224434],
    [2.677385, 1.7179452504236667, 0.44971831027051384],
    [2.677385, 4.798544749576329, 0.44971831027051384]],
   'elements': ['Zr', 'Zr', 'Zr', 'Zr', 'Sn', 'Sn', 'Sn', 'Sn'],
   'abc': [5.35477, 6.51649, 5.3548],
   'angles': [90.0, 90.0, 90.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '', '', '']},
  'slme': 'na',
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  'spillage': 'na',
  'elastic_tensor': [[160.5, 20.1, 71.3, -0.0, -0.0, 0.0],
   [20.1, 160.6, 71.3, 0.0, -0.0, -0.0],
   [71.3, 71.3, 130.9, -0.0, 0.0, 0.0],
   [-0.0, 0.0, -0.0, -2.2, -0.0, 0.0],
   [-0.0, 0.0, 0.0, -0.0, 59.1, 0.0],
   [0.0, -0.0, 0.0, 0.0, 0.0, 59.1]],
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  'kpoint_length_unit': 50,
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  'optb88vdw_total_energy': -3.39056,
  'epsx': 144.0893,
  'epsy': 165.6323,
  'epsz': 143.913,
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  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90773.xml target='_blank' >JVASP-90773</a>",
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  'density': 7.463,
  'poisson': 0.42,
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  'nat': 8,
  'bulk_modulus_kv': 86.38,
  'shear_modulus_gv': 42.49,
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  'reference': 'mp-1094263',
  'search': '-Sn-Zr'},
 {'jid': 'JVASP-64147',
  'spg_number': '216',
  'spg_symbol': 'F-43m',
  'formula': 'BaSrTe',
  'formation_energy_peratom': -0.4174,
  'func': 'OptB88vdW',
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  'atoms': {'lattice_mat': [[-0.0, 4.18984231575337, 4.18984231575337],
    [4.18984231575337, -0.0, 4.18984231575337],
    [4.18984231575337, 4.18984231575337, 0.0]],
   'coords': [[6.28476, 6.28476, 6.28476],
    [0.0, 0.0, 0.0],
    [4.18984, 4.18984, 4.18984]],
   'elements': ['Ba', 'Sr', 'Te'],
   'abc': [5.925329, 5.925329, 5.925329],
   'angles': [60.0, 60.0, 60.0],
   'cartesian': True,
   'props': ['', '', '']},
  'slme': 'na',
  'magmom_oszicar': 0.0,
  'spillage': 'na',
  'elastic_tensor': [[-8.7, 20.7, 20.7, 0.0, 0.0, -0.0],
   [20.7, -8.7, 20.7, 0.0, 0.0, -0.0],
   [20.7, 20.7, -8.7, -0.0, 0.0, -0.0],
   [0.0, 0.0, -0.0, -99.1, -0.0, -0.0],
   [0.0, 0.0, 0.0, -0.0, -99.1, -0.0],
   [-0.0, -0.0, -0.0, -0.0, -0.0, -99.1]],
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  'kpoint_length_unit': 45,
  'maxdiff_mesh': 'na',
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  'encut': 500,
  'optb88vdw_total_energy': -0.46361,
  'epsx': 39.0749,
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  'epsz': 39.0749,
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  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64147.xml target='_blank' >JVASP-64147</a>",
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  'spg': '216',
  'crys': 'cubic',
  'density': 3.98,
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  'raw_files': ['FD-ELAST,JVASP-64147.zip,https://ndownloader.figshare.com/files/23078042',
   'OPT-LOPTICS,JVASP-64147.zip,https://ndownloader.figshare.com/files/24861299',
   'OPT-Bandst,JVASP-64147.zip,https://ndownloader.figshare.com/files/23977655',
   'TBMBJ,JVASP-64147.zip,https://ndownloader.figshare.com/files/23686208',
   'DFT-SCF,JVASP-64147.zip,https://ndownloader.figshare.com/files/23472713'],
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  'hse_gap': 'na',
  'reference': 'auid-022fe116842b0508',
  'search': '-Ba-Sr-Te'},
 {'jid': 'JVASP-86784',
  'spg_number': '19',
  'spg_symbol': 'P2_12_12_1',
  'formula': 'Ag2Se',
  'formation_energy_peratom': -0.06499,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.074,
  'atoms': {'lattice_mat': [[4.550778897641889, 0.0, 0.0],
    [0.0, 7.085735949537501, 0.0],
    [0.0, 0.0, 7.543539170455897]],
   'coords': [[0.034546557771763305, 1.6385897412966308, 6.6120809008691115],
    [3.1762240197768787, 6.224437797407193, 7.151319742270963],
    [2.240843442228237, 5.4471502587033696, 2.840310900869111],
    [0.9008340197768802, 4.404172202592808, 0.39222025772903485],
    [3.6499459802231207, 0.8613022025928065, 3.3795497422709637],
    [4.516233442228236, 5.1814597412966314, 4.703229099130889],
    [1.3745559802231202, 2.6815677974071943, 4.163990257729037],
    [2.309936557771763, 1.90428025870337, 0.9314590991308905],
    [3.999981106418891, 3.4925997732678837, 2.4830760145079127],
    [0.5507988935811086, 7.035469773267887, 1.2886939854920878],
    [1.7245911064188917, 0.05027022673211807, 5.06046398549209],
    [2.8261888935811084, 3.593140226732114, 6.25484601450791]],
   'elements': ['Ag',
    'Ag',
    'Ag',
    'Ag',
    'Ag',
    'Ag',
    'Ag',
    'Ag',
    'Se',
    'Se',
    'Se',
    'Se'],
   'abc': [4.55078, 7.08574, 7.54354],
   'angles': [90.0, 90.0, 90.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},
  'slme': 'na',
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  'spillage': 'na',
  'elastic_tensor': [[81.1, 62.2, 55.5, 0.0, 0.0, -0.0],
   [62.2, 92.2, 51.1, 0.0, 0.0, -0.0],
   [55.5, 51.1, 60.1, 0.0, -0.0, -0.0],
   [0.0, 0.0, 0.0, 19.3, 0.0, 0.0],
   [0.0, 0.0, -0.0, -0.0, 13.7, 0.0],
   [-0.0, -0.0, -0.0, 0.0, 0.0, 19.7]],
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  'kpoint_length_unit': 35,
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  'encut': 1100,
  'optb88vdw_total_energy': -0.4419,
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  'icsd': '260148,261822',
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  'ncond': 'na',
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  'ehull': 0.0,
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  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86784.xml target='_blank' >JVASP-86784</a>",
  'typ': 'bulk',
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  'spg': '19',
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  'density': 8.047,
  'poisson': 0.39,
  'raw_files': ['OPT-LOPTICS,JVASP-86784.zip,https://ndownloader.figshare.com/files/25256030',
   'OPT-Bandst,JVASP-86784.zip,https://ndownloader.figshare.com/files/24010505',
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  'nat': 12,
  'bulk_modulus_kv': 63.44,
  'shear_modulus_gv': 14.85,
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  'reference': 'mp-568936',
  'search': '-Ag-Se'},
 {'jid': 'JVASP-64272',
  'spg_number': '216',
  'spg_symbol': 'F-43m',
  'formula': 'Ba4YHf',
  'formation_energy_peratom': 0.85045,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.0,
  'atoms': {'lattice_mat': [[-0.0, 5.001783968307449, 5.001783968307449],
    [5.001783968307449, 0.0, 5.001783968307449],
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   'coords': [[6.2446618937217755, 3.7589031080582482, 3.7589031080582482],
    [6.2446618937217755, 6.2446618937217755, 6.2446618937217755],
    [3.7589031080582482, 6.2446618937217755, 3.7589031080582482],
    [3.7589031080582482, 3.7589031080582482, 6.2446618937217755],
    [0.0, 0.0, 0.0],
    [2.50089, 2.50089, 2.50089]],
   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Y', 'Hf'],
   'abc': [7.073585, 7.073585, 7.073585],
   'angles': [60.0, 60.0, 60.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '']},
  'slme': 'na',
  'magmom_oszicar': 0.002,
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  'kpoint_length_unit': 40,
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  'optb88vdw_total_energy': -0.79498,
  'epsx': 217.1065,
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  'ehull': 0.8505,
  'Tc_supercon': 'na',
  'dimensionality': 'intercalated ion',
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  'spg': '216',
  'crys': 'cubic',
  'density': 5.419,
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   'TBMBJ,JVASP-64272.zip,https://ndownloader.figshare.com/files/23686301',
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  'nat': 6,
  'bulk_modulus_kv': 'na',
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  'mbj_bandgap': 0.0,
  'hse_gap': 'na',
  'reference': 'auid-2878515cd0d44d2a',
  'search': '-Ba-Hf-Y'},
 {'jid': 'JVASP-65074',
  'spg_number': '107',
  'spg_symbol': 'I4mm',
  'formula': 'BeVSe',
  'formation_energy_peratom': -0.05497,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.0,
  'atoms': {'lattice_mat': [[-1.5569121140782975,
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   'cartesian': True,
   'props': ['', '', '']},
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 {'jid': 'JVASP-97865',
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 {'jid': 'JVASP-86906',
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 {'jid': 'JVASP-89042',
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  'formula': 'Na3Co2SbO6',
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 {'jid': 'JVASP-64335',
  'spg_number': '216',
  'spg_symbol': 'F-43m',
  'formula': 'Ba4GaPb',
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   'props': ['', '', '', '', '', '']},
  'slme': 'na',
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  'optb88vdw_total_energy': 0.49915,
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 {'jid': 'JVASP-64549',
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 {'jid': 'JVASP-90343',
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 {'jid': 'JVASP-48314',
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 {'jid': 'JVASP-64107',
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 {'jid': 'JVASP-63972',
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  'ehull': 0.7704,
  'Tc_supercon': 'na',
  'dimensionality': 'intercalated ion',
  'efg': [],
  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-63972.xml target='_blank' >JVASP-63972</a>",
  'typ': 'bulk',
  'exfoliation_energy': 'na',
  'spg': '216',
  'crys': 'cubic',
  'density': 5.994,
  'poisson': 'na',
  'raw_files': ['OPT-LOPTICS,JVASP-63972.zip,https://ndownloader.figshare.com/files/24865499',
   'OPT-Bandst,JVASP-63972.zip,https://ndownloader.figshare.com/files/23976515',
   'DFT-SCF,JVASP-63972.zip,https://ndownloader.figshare.com/files/23471750'],
  'nat': 6,
  'bulk_modulus_kv': 'na',
  'shear_modulus_gv': 'na',
  'mbj_bandgap': 'na',
  'hse_gap': 'na',
  'reference': 'auid-5a187c8d8780c074',
  'search': '-Ba-Bi-Sb'},
 {'jid': 'JVASP-64613',
  'spg_number': '216',
  'spg_symbol': 'F-43m',
  'formula': 'Ba4ScTe',
  'formation_energy_peratom': 0.22503,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.0,
  'atoms': {'lattice_mat': [[0.0, 5.106216677783796, 5.106216677783796],
    [5.106216677783796, -0.0, 5.106216677783796],
    [5.106216677783796, 5.106216677783796, 0.0]],
   'coords': [[6.387030079931276, 3.8254048138487007, 3.8254048138487007],
    [6.387030079931276, 6.387030079931276, 6.387030079931276],
    [3.8254048138487007, 6.387030079931276, 3.825404813848701],
    [3.825404813848701, 3.825404813848701, 6.387030079931276],
    [2.55311, 2.55311, 2.55311],
    [0.0, 0.0, 0.0]],
   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Sc', 'Te'],
   'abc': [7.221286, 7.221286, 7.221286],
   'angles': [60.0, 60.0, 60.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '']},
  'slme': 'na',
  'magmom_oszicar': 2.926,
  'spillage': 'na',
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  'effective_masses_300K': {'p': 'na', 'n': 'na'},
  'kpoint_length_unit': 55,
  'maxdiff_mesh': 'na',
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  'encut': 600,
  'optb88vdw_total_energy': -0.33849,
  'epsx': 127.9168,
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  'epsz': 127.9168,
  'mepsx': 155.1111,
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  'mepsz': 130.6005,
  'modes': 'na',
  'magmom_outcar': 1.301,
  'max_efg': 'na',
  'avg_elec_mass': 'na',
  'avg_hole_mass': 'na',
  'icsd': '',
  'dfpt_piezo_max_eij': 'na',
  'dfpt_piezo_max_dij': 'na',
  'dfpt_piezo_max_dielectric': 'na',
  'dfpt_piezo_max_dielectric_electronic': 'na',
  'dfpt_piezo_max_dielectric_ionic': 'na',
  'max_ir_mode': 'na',
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  'n-Seebeck': 'na',
  'p-Seebeck': 'na',
  'n-powerfact': 'na',
  'p-powerfact': 'na',
  'ncond': 'na',
  'pcond': 'na',
  'nkappa': 'na',
  'pkappa': 'na',
  'ehull': 0.8609,
  'Tc_supercon': 'na',
  'dimensionality': 'intercalated ion',
  'efg': [],
  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64613.xml target='_blank' >JVASP-64613</a>",
  'typ': 'bulk',
  'exfoliation_energy': 'na',
  'spg': '216',
  'crys': 'cubic',
  'density': 4.502,
  'poisson': 'na',
  'raw_files': ['OPT-LOPTICS,JVASP-64613.zip,https://ndownloader.figshare.com/files/24862760',
   'OPT-Bandst,JVASP-64613.zip,https://ndownloader.figshare.com/files/23974412',
   'TBMBJ,JVASP-64613.zip,https://ndownloader.figshare.com/files/23686583',
   'DFT-SCF,JVASP-64613.zip,https://ndownloader.figshare.com/files/23474225'],
  'nat': 6,
  'bulk_modulus_kv': 'na',
  'shear_modulus_gv': 'na',
  'mbj_bandgap': 0.0,
  'hse_gap': 'na',
  'reference': 'auid-a8e7883e4bbdf233',
  'search': '-Ba-Sc-Te'},
 {'jid': 'JVASP-4603',
  'spg_number': '12',
  'spg_symbol': 'C2/m',
  'formula': 'MnPS3',
  'formation_energy_peratom': -0.39732,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.179,
  'atoms': {'lattice_mat': [[5.995433144500313,
     0.0005096301496734,
     -0.9008923886931784],
    [-3.2010865681194223, 5.069346431319307, -0.9008924495675362],
    [0.0013767222717251, 0.0024979704724754, 6.767985542350749]],
   'coords': [[-0.14293029807594193, 3.383786088492563, -0.9008899999943064],
    [2.937270298075942, 1.6860739115074366, -0.9008900000056933],
    [0.1598581504099956, 0.2900350816625018, 1.0591762297956788],
    [2.6358618495900052, 4.7823249183374985, 3.9070337702043187],
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    [-0.8156443147803853, 2.079976315917582, 1.2565745551602663]],
   'elements': ['Mn', 'Mn', 'P', 'P', 'S', 'S', 'S', 'S', 'S', 'S'],
   'abc': [6.062737, 6.062746, 6.767991],
   'angles': [98.5338, 98.5338, 119.9988],
   'cartesian': True,
   'props': ['', '', '', '', '', '', '', '', '', '']},
  'slme': 'na',
  'magmom_oszicar': 9.887,
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  'elastic_tensor': [[92.6, 27.0, 4.1, 0.0, 2.5, 0.0],
   [27.0, 92.0, 3.0, 0.0, -1.5, 0.0],
   [4.1, 3.0, 25.0, 0.0, -0.2, 0.0],
   [0.0, 0.0, 0.0, 30.6, 0.0, 3.4],
   [2.5, -1.5, -0.2, 0.0, 6.6, 0.0],
   [0.0, 0.0, 0.0, 3.4, 0.0, 6.9]],
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  'kpoint_length_unit': 20,
  'maxdiff_mesh': 'na',
  'maxdiff_bz': 'na',
  'encut': 700,
  'optb88vdw_total_energy': -3.81946,
  'epsx': 42.5924,
  'epsy': 40.1642,
  'epsz': 18.01,
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   -71.22,
   -1.15,
   -0.59,
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   49.89,
   53.97,
   59.07,
   83.72,
   85.53,
   139.4,
   161.07,
   182.92,
   183.28,
   187.47,
   187.86,
   192.11,
   193.04,
   209.83,
   214.54,
   250.72,
   252.04,
   340.43,
   419.53,
   518.28,
   519.13,
   531.7,
   532.96,
   534.25],
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  'n-Seebeck': -26.636666666666667,
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    '3.753',
    '-0.07',
    '-2.044',
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    '3.665',
    '-3.709',
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    '-3.709',
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   ['S',
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    '178.797',
    '10.18',
    '-2.123',
    '10.18',
    '-94.486',
    '2.992',
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    '2.992',
    '-84.311'],
   ['S',
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    '-42.533',
    '95.54',
    '-49.053',
    '95.54',
    '78.148',
    '-88.998',
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    '-88.998',
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   ['Mn',
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    '4.675',
    '-0.156',
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    '4.473',
    '-4.843',
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  'density': 2.94,
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  'reference': 'mp-8613',
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 {'jid': 'JVASP-88565',
  'spg_number': '12',
  'spg_symbol': 'C2/m',
  'formula': 'Ca4Ni3C5',
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     8.90796e-11,
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    [0.0158985300696443, -0.0102041910252796, 9.341458038224726]],
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    [4.632464686289012, 4.363162959231098, 5.520553722585271],
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   'elements': ['Ca',
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    'C',
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   'abc': [3.760863, 5.855583, 9.341479],
   'angles': [76.2592, 78.387, 71.2684],
   'cartesian': True,
   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},
  'slme': 'na',
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  'kpoint_length_unit': 45,
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  'epsx': 26.8881,
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  'icsd': '71440',
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  'density': 3.511,
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  'reference': 'mp-28742',
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 {'jid': 'JVASP-64957',
  'spg_number': '216',
  'spg_symbol': 'F-43m',
  'formula': 'BeTcRh4',
  'formation_energy_peratom': 0.48415,
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  'atoms': {'lattice_mat': [[0.0, 3.5400784608210816, 3.5400784608210816],
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   'coords': [[0.0, 0.0, 0.0],
    [5.31012, 5.31012, 5.31012],
    [2.6519224937610533, 2.6519224937610533, 2.6519224937610533],
    [4.428237506238922, 2.6519224937610533, 4.428237506238922],
    [4.428237506238922, 4.428237506238922, 2.6519224937610533],
    [2.6519224937610533, 4.428237506238922, 4.428237506238922]],
   'elements': ['Be', 'Tc', 'Rh', 'Rh', 'Rh', 'Rh'],
   'abc': [5.006429, 5.006429, 5.006429],
   'angles': [60.0, 60.0, 60.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '']},
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  'ehull': 0.7414,
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  'density': 9.706,
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  'search': '-Be-Rh-Tc'},
 {'jid': 'JVASP-64807',
  'spg_number': '216',
  'spg_symbol': 'F-43m',
  'formula': 'Ba4SbBr',
  'formation_energy_peratom': -0.2781,
  'func': 'OptB88vdW',
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  'atoms': {'lattice_mat': [[-0.0, 4.988038855248598, 4.988038855248598],
    [4.988038855248598, 0.0, 4.988038855248598],
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   'coords': [[6.24551184133646, 3.7305631706235536, 3.7305631706235536],
    [6.24551184133646, 6.24551184133646, 6.24551184133646],
    [3.7305631706235536, 6.24551184133646, 3.7305631706235536],
    [3.7305631706235536, 3.7305631706235536, 6.24551184133646],
    [0.0, 0.0, 0.0],
    [2.49402, 2.49402, 2.49402]],
   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Sb', 'Br'],
   'abc': [7.054154, 7.054154, 7.054154],
   'angles': [60.0, 60.0, 60.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '']},
  'slme': 'na',
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  'kpoint_length_unit': 55,
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  'optb88vdw_total_energy': -0.39998,
  'epsx': 87.0569,
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  'ehull': 0.7911,
  'Tc_supercon': 'na',
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  'efg': [],
  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64807.xml target='_blank' >JVASP-64807</a>",
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  'density': 5.024,
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  'nat': 6,
  'bulk_modulus_kv': 'na',
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  'reference': 'auid-e73e5e26c4d3307e',
  'search': '-Ba-Br-Sb'},
 {'jid': 'JVASP-91658',
  'spg_number': '62',
  'spg_symbol': 'Pnma',
  'formula': 'PrCu',
  'formation_energy_peratom': -0.22181,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.0,
  'atoms': {'lattice_mat': [[0.0, 4.57122408877489, -0.0],
    [0.0, 0.0, 5.671531314611223],
    [7.411126231391635, 0.0, 0.0]],
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    [1.329646156171867, 1.142805, 0.6981630464188663],
    [2.3759188438281322, 3.428415, 3.533928046418866],
    [6.081483843828131, 3.428415, 4.973366953581134],
    [3.9712397911905133, 1.142805, 4.996169554609536],
    [0.2656747911905139, 1.142805, 3.511125445390464],
    [3.439890208809486, 3.428415, 0.6753604453904655],
    [7.145455208809487, 3.428415, 2.160404554609534]],
   'elements': ['Pr', 'Pr', 'Pr', 'Pr', 'Cu', 'Cu', 'Cu', 'Cu'],
   'abc': [4.57122, 5.67153, 7.41113],
   'angles': [90.0, 90.0, 90.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '', '', '']},
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  'kpoint_length_unit': 75,
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  'encut': 950,
  'optb88vdw_total_energy': -1.06659,
  'epsx': 128.1754,
  'epsy': 116.3713,
  'epsz': 146.1363,
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  'max_ir_mode': 'na',
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  'nkappa': 'na',
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  'ehull': 0.0,
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  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-91658.xml target='_blank' >JVASP-91658</a>",
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  'density': 7.068,
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  'hse_gap': 'na',
  'reference': 'mp-1079091',
  'search': '-Cu-Pr'},
 {'jid': 'JVASP-90119',
  'spg_number': '166',
  'spg_symbol': 'R-3m',
  'formula': 'Mg',
  'formation_energy_peratom': 0.0037,
  'func': 'OptB88vdW',
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  'atoms': {'lattice_mat': [[3.1920159244629933, -3.4475456e-09, 0.0],
    [-1.59600746821149, 2.7643664103705468, 0.0],
    [0.0, 0.0, 23.35995522182478]],
   'coords': [[0.0, 0.0, 0.0],
    [0.0, 0.0, 5.18641298569082],
    [1.5960115960099845, 0.9214557452100088, 2.6002325609892565],
    [1.5960115960099845, 0.9214557452100088, 7.7866455466800755],
    [1.5960115960099845, 0.9214557452100088, 12.973058532370729],
    [-1.5960099846212708e-06, 1.842914254789991, 10.38690146762927],
    [-1.5960099846212708e-06, 1.842914254789991, 15.573314453319925],
    [-1.5960099846212708e-06, 1.842914254789991, 20.759727439010746],
    [0.0, 0.0, 18.173547014309182]],
   'elements': ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'],
   'abc': [3.19202, 3.19202, 23.35996],
   'angles': [90.0, 90.0, 120.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '', '', '', '']},
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  'optb88vdw_total_energy': 1.13665,
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  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-90119.xml target='_blank' >JVASP-90119</a>",
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  'reference': 'mp-1094122',
  'search': '-Mg'},
 {'jid': 'JVASP-14834',
  'spg_number': '225',
  'spg_symbol': 'Fm-3m',
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     3.491674e-09,
     1.8426990813376296],
    [1.0638823593978073, 3.009114727988509, 1.8426990813376296],
    [-0.0, 0.0, 3.685398162675259]],
   'coords': [[0.0, 0.0, 0.0]],
   'elements': ['Pr'],
   'abc': [3.6854, 3.685394, 3.6854],
   'angles': [59.9999, 60.0, 60.0],
   'cartesian': True,
   'props': ['']},
  'slme': 'na',
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  'elastic_tensor': [[45.0, 27.4, 27.4, 0.0, 0.0, -0.0],
   [27.4, 45.0, 27.4, -0.0, -0.0, -0.0],
   [27.4, 27.4, 45.0, -0.0, 0.0, 0.0],
   [0.0, -0.0, -0.0, 22.0, -0.0, 0.0],
   [0.0, -0.0, 0.0, -0.0, 22.0, 0.0],
   [-0.0, -0.0, 0.0, 0.0, 0.0, 22.0]],
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  'kpoint_length_unit': 45,
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  'optb88vdw_total_energy': -2.24676,
  'epsx': 87.6524,
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  'raw_files': ['FD-ELAST,JVASP-14834.zip,https://ndownloader.figshare.com/files/22990898',
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   'OPT-Bandst,JVASP-14834.zip,https://ndownloader.figshare.com/files/23787035',
   'DFT-SCF,JVASP-14834.zip,https://ndownloader.figshare.com/files/23221157'],
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 {'jid': 'JVASP-22621',
  'spg_number': '225',
  'spg_symbol': 'Fm-3m',
  'formula': 'Rb2CoF6',
  'formation_energy_peratom': -2.42709,
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     1.33548364e-08,
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    [1.7122020035130836, 4.842840599160563, 2.9656216491678404],
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   'coords': [[5.1366075, 3.63213, 8.89686],
    [1.7122025, 1.21071, 2.96562],
    [0.0, 0.0, 0.0],
    [2.453185852861761, 3.7949292861791815, 7.613437474692171],
    [2.453185852861761, 3.7949292861791815, 4.249042525307828],
    [4.395624147138239, 1.0479107138208181, 7.613437474692172],
    [4.395624147138239, 1.0479107138208181, 4.249042525307827],
    [5.366840458091744, 3.794929286165163, 5.93124],
    [1.4819695419082568, 1.0479107138348371, 5.93124]],
   'elements': ['Rb', 'Rb', 'Co', 'F', 'F', 'F', 'F', 'F', 'F'],
   'abc': [5.931245, 5.931242, 5.93124],
   'angles': [60.0, 60.0, 60.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '', '', '', '']},
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   [18.4, 18.4, 35.2, -0.0, 0.0, -0.0],
   [-0.0, 0.0, -0.0, 11.4, 0.0, -0.0],
   [0.0, 0.0, 0.0, 0.0, 11.4, -0.0],
   [0.0, -0.0, -0.0, -0.0, -0.0, 11.4]],
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  'kpoint_length_unit': 20,
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  'encut': 800,
  'optb88vdw_total_energy': -2.50496,
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  'ehull': 0.0332,
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  'spg': '225',
  'crys': 'cubic',
  'density': 3.87,
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  'raw_files': ['FD-ELAST,JVASP-22621.zip,https://ndownloader.figshare.com/files/23038496',
   'OPT-LOPTICS,JVASP-22621.zip,https://ndownloader.figshare.com/files/24279632',
   'OPT-Bandst,JVASP-22621.zip,https://ndownloader.figshare.com/files/23837690',
   'TBMBJ,JVASP-22621.zip,https://ndownloader.figshare.com/files/23620808',
   'DFT-SCF,JVASP-22621.zip,https://ndownloader.figshare.com/files/23286452'],
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  'reference': 'mp-561078',
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 {'jid': 'JVASP-44249',
  'spg_number': '166',
  'spg_symbol': 'R-3m',
  'formula': 'ZnCoO2',
  'formation_energy_peratom': -1.06942,
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   'coords': [[0.0, 0.0, 0.0],
    [0.0, -5.000000000032756e-06, 7.604805],
    [1.6530039566053766e-17, -2.4997441751728784e-06, 3.802016456733581],
    [3.8020768748903295e-17, -7.500255824963573e-06, 11.407593543266417]],
   'elements': ['Zn', 'Co', 'O', 'O'],
   'abc': [5.354351, 5.354351, 5.354354],
   'angles': [32.3451, 32.3451, 32.345],
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   'props': ['', '', '', '']},
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  'epsx': 76.9161,
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  'n-Seebeck': 31.87,
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   ['Co',
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   ['O',
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  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-44249.xml target='_blank' >JVASP-44249</a>",
  'typ': 'bulk',
  'exfoliation_energy': 'na',
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  'crys': 'trigonal',
  'density': 6.646,
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  'nat': 4,
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  'reference': 'mp-779972',
  'search': '-Co-O-Zn'},
 {'jid': 'JVASP-48580',
  'spg_number': '14',
  'spg_symbol': 'P2_1/c',
  'formula': 'Li3MnF6',
  'formation_energy_peratom': -2.88883,
  'func': 'OptB88vdW',
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   'coords': [[0.0, 0.14571999999999985, -3.83992],
    [2.380364032019511, 0.1203491808130745, -5.767136237359232],
    [2.564445, 2.51776, -0.003],
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 {'jid': 'JVASP-64464',
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  'kpoint_length_unit': 30,
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  'dfpt_piezo_max_dielectric_ionic': 'na',
  'max_ir_mode': 'na',
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  'n-Seebeck': -260.3933333333334,
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  'n-powerfact': 1742.3066666666666,
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  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-52552.xml target='_blank' >JVASP-52552</a>",
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   'OPT-Bandst,JVASP-52552.zip,https://ndownloader.figshare.com/files/23967305',
   'DFT-SCF,JVASP-52552.zip,https://ndownloader.figshare.com/files/23416253'],
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  'reference': 'mp-752691',
  'search': '-Hf-O-Sr'},
 {'jid': 'JVASP-91568',
  'spg_number': '51',
  'spg_symbol': 'Pmma',
  'formula': 'YInCo2',
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  'func': 'OptB88vdW',
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   'elements': ['Y', 'Y', 'In', 'In', 'Co', 'Co', 'Co', 'Co'],
   'abc': [3.98579, 5.02157, 7.13255],
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  'optb88vdw_total_energy': -3.2734,
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  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-91568.xml target='_blank' >JVASP-91568</a>",
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  'reference': 'mp-1079716',
  'search': '-Co-In-Y'},
 {'jid': 'JVASP-85793',
  'spg_number': '11',
  'spg_symbol': 'P2_1/m',
  'formula': 'TlCuHSeO5',
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   'elements': ['Tl',
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    'H',
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    'O',
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  'reference': 'mp-696931',
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 {'jid': 'JVASP-86588',
  'spg_number': '164',
  'spg_symbol': 'P-3m1',
  'formula': 'Ba3Nb2CoO9',
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   'elements': ['Ba',
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   'abc': [5.82216, 5.822135, 7.150661],
   'angles': [89.999, 90.0024, 120.0003],
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  'optb88vdw_total_energy': -5.93427,
  'epsx': 16.8223,
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  'ehull': 0.0087,
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  'search': '-Ba-Co-Nb-O'},
 {'jid': 'JVASP-90441',
  'spg_number': '122',
  'spg_symbol': 'I-42d',
  'formula': 'KGaTe2',
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   'elements': ['K', 'K', 'Ga', 'Ga', 'Te', 'Te', 'Te', 'Te'],
   'abc': [7.933914, 7.93391, 7.235946],
   'angles': [123.2456, 123.2456, 90.0],
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  'reference': 'mp-1097013',
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 {'jid': 'JVASP-64061',
  'spg_number': '216',
  'spg_symbol': 'F-43m',
  'formula': 'Ba4MnFe',
  'formation_energy_peratom': 1.53929,
  'func': 'OptB88vdW',
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   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Mn', 'Fe'],
   'abc': [6.925489, 6.925489, 6.925489],
   'angles': [60.0, 60.0, 60.0],
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  'crys': 'cubic',
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 {'jid': 'JVASP-86734',
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 {'jid': 'JVASP-98001',
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 {'jid': 'JVASP-87047',
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 {'jid': 'JVASP-64020',
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 {'jid': 'JVASP-90175',
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 {'jid': 'JVASP-64392',
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 {'jid': 'JVASP-98302',
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 {'jid': 'JVASP-47772',
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 {'jid': 'JVASP-64148',
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 {'jid': 'JVASP-97586',
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 {'jid': 'JVASP-107745',
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  'effective_masses_300K': {'p': 'na', 'n': 'na'},
  'kpoint_length_unit': 65,
  'maxdiff_mesh': 'na',
  'maxdiff_bz': 'na',
  'encut': 500,
  'optb88vdw_total_energy': -0.47205,
  'epsx': 'na',
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  'mepsx': 'na',
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  'modes': 'na',
  'magmom_outcar': 0.0,
  'max_efg': 'na',
  'avg_elec_mass': 'na',
  'avg_hole_mass': 'na',
  'icsd': '',
  'dfpt_piezo_max_eij': 'na',
  'dfpt_piezo_max_dij': 'na',
  'dfpt_piezo_max_dielectric': 'na',
  'dfpt_piezo_max_dielectric_electronic': 'na',
  'dfpt_piezo_max_dielectric_ionic': 'na',
  'max_ir_mode': 'na',
  'min_ir_mode': 'na',
  'n-Seebeck': 'na',
  'p-Seebeck': 'na',
  'n-powerfact': 'na',
  'p-powerfact': 'na',
  'ncond': 'na',
  'pcond': 'na',
  'nkappa': 'na',
  'pkappa': 'na',
  'ehull': 0.0,
  'Tc_supercon': 'na',
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  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-107745.xml target='_blank' >JVASP-107745</a>",
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  'exfoliation_energy': 'na',
  'spg': '115',
  'crys': 'tetragonal',
  'density': 7.51,
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  'raw_files': [],
  'nat': 10,
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  'shear_modulus_gv': 'na',
  'mbj_bandgap': 'na',
  'hse_gap': 'na',
  'reference': 'mp-1220403',
  'search': '-Cu-Ga-Nd'},
 {'jid': 'JVASP-65033',
  'spg_number': '216',
  'spg_symbol': 'F-43m',
  'formula': 'BeTcCl4',
  'formation_energy_peratom': 1.24564,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.0,
  'atoms': {'lattice_mat': [[-0.0, 4.087139810321873, 4.087139810321873],
    [4.087139810321873, 0.0, 4.087139810321873],
    [4.087139810321873, 4.087139810321873, 0.0]],
   'coords': [[0.0, 0.0, 0.0],
    [2.04357, 2.04357, 2.04357],
    [5.109104983296715, 3.065170929563324, 3.065170929563324],
    [5.109104983296715, 5.109104983296715, 5.109104983296715],
    [3.065170929563324, 5.109104983296715, 3.065170929563324],
    [3.065170929563324, 3.065170929563324, 5.109104983296715]],
   'elements': ['Be', 'Tc', 'Cl', 'Cl', 'Cl', 'Cl'],
   'abc': [5.780089, 5.780089, 5.780089],
   'angles': [60.0, 60.0, 60.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '']},
  'slme': 'na',
  'magmom_oszicar': 2.864,
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  'kpoint_length_unit': 45,
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  'encut': 1050,
  'optb88vdw_total_energy': -0.461,
  'epsx': 206.2882,
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  'magmom_outcar': 2.806,
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  'avg_elec_mass': 0.0,
  'avg_hole_mass': 0.0,
  'icsd': '',
  'dfpt_piezo_max_eij': 'na',
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  'n-Seebeck': -12.07,
  'p-Seebeck': -10.45,
  'n-powerfact': 85.77,
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  'ncond': 588735.5,
  'pcond': 584319.27,
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  'pkappa': 976638910000000.0,
  'ehull': 2.3029,
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  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-65033.xml target='_blank' >JVASP-65033</a>",
  'typ': 'bulk',
  'exfoliation_energy': 'na',
  'spg': '216',
  'crys': 'cubic',
  'density': 3.026,
  'poisson': 'na',
  'raw_files': ['OPT-LOPTICS,JVASP-65033.zip,https://ndownloader.figshare.com/files/24890648',
   'OPT-Bandst,JVASP-65033.zip,https://ndownloader.figshare.com/files/23976521',
   'TBMBJ,JVASP-65033.zip,https://ndownloader.figshare.com/files/23686934',
   'DFT-SCF,JVASP-65033.zip,https://ndownloader.figshare.com/files/23489741'],
  'nat': 6,
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  'shear_modulus_gv': 'na',
  'mbj_bandgap': 0.0,
  'hse_gap': 'na',
  'reference': 'auid-118cee95a95b6c66',
  'search': '-Be-Cl-Tc'},
 {'jid': 'JVASP-64108',
  'spg_number': '216',
  'spg_symbol': 'F-43m',
  'formula': 'Ba4CaFe',
  'formation_energy_peratom': 1.00634,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.0,
  'atoms': {'lattice_mat': [[-0.0, 5.137906744010782, 5.137906744010782],
    [5.137906744010782, 0.0, 5.137906744010782],
    [5.137906744010782, 5.137906744010782, 0.0]],
   'coords': [[6.4400990729735685, 3.8357260649363827, 3.8357260649363827],
    [6.4400990729735685, 6.4400990729735685, 6.4400990729735685],
    [3.8357260649363827, 6.4400990729735685, 3.8357260649363822],
    [3.8357260649363822, 3.8357260649363822, 6.4400990729735685],
    [2.568955, 2.568955, 2.568955],
    [0.0, 0.0, 0.0]],
   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Ca', 'Fe'],
   'abc': [7.266102, 7.266102, 7.266102],
   'angles': [60.0, 60.0, 60.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '']},
  'slme': 'na',
  'magmom_oszicar': 0.03,
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  'kpoint_length_unit': 65,
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  'encut': 750,
  'optb88vdw_total_energy': 0.55778,
  'epsx': 189.7499,
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  'magmom_outcar': 0.03,
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  'ehull': 1.0133,
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   'DFT-SCF,JVASP-64108.zip,https://ndownloader.figshare.com/files/23472443'],
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  'reference': 'auid-ecad71bcd8f3ed8b',
  'search': '-Ba-Ca-Fe'},
 {'jid': 'JVASP-48391',
  'spg_number': '166',
  'spg_symbol': 'R-3m',
  'formula': 'Li4MnV3O8',
  'formation_energy_peratom': -2.30648,
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    [-0.0060418092168094, 5.904894038619786, -0.04113164744993],
    [-2.931950178736687, -2.9600840626901985, 4.1847667429868896]],
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    [0.025210027523021723, -0.00939946454059209, 4.1372014291169075],
    [-2.910146736850352, -0.01211534120619406, 4.13734916745851],
    [-2.9132265070839733, 2.940236520701084, 4.116696755008098],
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    [1.4909952355168177, 1.4705878402017896, 2.0446197781880886],
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    [4.409380359942785, 1.4061428101250242, 0.024163489831678275],
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    [1.4742474676475863, 1.5377635643666592, 4.064798769070367]],
   'elements': ['Li',
    'Li',
    'Li',
    'Li',
    'Mn',
    'V',
    'V',
    'V',
    'O',
    'O',
    'O',
    'O',
    'O',
    'O',
    'O',
    'O'],
   'abc': [5.870743, 5.905036, 5.905142],
   'angles': [120.377, 119.8047, 90.0057],
   'cartesian': True,
   'props': ['', '', '', '', '', '', '', '', '', '', '', '', '', '', '', '']},
  'slme': 'na',
  'magmom_oszicar': 9.847,
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  'kpoint_length_unit': 30,
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  'encut': 1300,
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  'ehull': 0.0883,
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  'dimensionality': 'intercalated ion',
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  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-48391.xml target='_blank' >JVASP-48391</a>",
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  'crys': 'trigonal',
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  'raw_files': ['DFT-SCF,JVASP-48391.zip,https://ndownloader.figshare.com/files/23431541'],
  'nat': 16,
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  'hse_gap': 'na',
  'reference': 'mp-763955',
  'search': '-Li-Mn-O-V'},
 {'jid': 'JVASP-98048',
  'spg_number': '63',
  'spg_symbol': 'Cmcm',
  'formula': 'HoCoSn2',
  'formation_energy_peratom': -0.25813,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.0,
  'atoms': {'lattice_mat': [[4.453635820629804, -0.0, 0.0],
    [-0.0, 3.9936170417399284, -1.0812525282137615],
    [-1e-16, 0.845116021891155, 11.037300304584802]],
   'coords': [[3.34023, 3.946926433543278, 6.662134538435129],
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    [3.34023, 3.0383426322341927, 3.306278254977143],
    [1.11341, 1.800397367765807, 6.649771745022861]],
   'elements': ['Ho', 'Ho', 'Co', 'Co', 'Sn', 'Sn', 'Sn', 'Sn'],
   'abc': [4.45364, 4.137403, 11.069608],
   'angles': [100.7708, 90.0, 90.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '', '', '']},
  'slme': 'na',
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  'optb88vdw_total_energy': -2.09515,
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  'max_ir_mode': 'na',
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  'ehull': 0.1914,
  'Tc_supercon': 'na',
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  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-98048.xml target='_blank' >JVASP-98048</a>",
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  'spg': '63',
  'crys': 'orthorhombic',
  'density': 7.645,
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  'raw_files': [],
  'nat': 8,
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  'mbj_bandgap': 0.0,
  'hse_gap': 'na',
  'reference': 'mp-542403',
  'search': '-Co-Ho-Sn'},
 {'jid': 'JVASP-64275',
  'spg_number': '216',
  'spg_symbol': 'F-43m',
  'formula': 'Ba4SbPb',
  'formation_energy_peratom': -0.00938,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.0,
  'atoms': {'lattice_mat': [[0.0, 4.973956078650634, 4.973956078650634],
    [4.973956078650634, 0.0, 4.973956078650634],
    [4.973956078650634, 4.973956078650634, 0.0]],
   'coords': [[6.223788973304554, 3.724126052735459, 3.724126052735459],
    [6.223788973304554, 6.223788973304554, 6.223788973304554],
    [3.724126052735459, 6.223788973304554, 3.724126052735459],
    [3.724126052735459, 3.724126052735459, 6.223788973304554],
    [0.0, 0.0, 0.0],
    [2.48698, 2.48698, 2.48698]],
   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Sb', 'Pb'],
   'abc': [7.034242, 7.034242, 7.034242],
   'angles': [60.0, 60.0, 60.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '']},
  'slme': 'na',
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  'kpoint_length_unit': 75,
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  'encut': 650,
  'optb88vdw_total_energy': -0.20525,
  'epsx': 131.6328,
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  'ncond': 'na',
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  'ehull': 0.7758,
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  'dimensionality': 'intercalated ion',
  'efg': [],
  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64275.xml target='_blank' >JVASP-64275</a>",
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  'exfoliation_energy': 'na',
  'spg': '216',
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  'density': 5.926,
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  'raw_files': ['OPT-LOPTICS,JVASP-64275.zip,https://ndownloader.figshare.com/files/24861671',
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   'DFT-SCF,JVASP-64275.zip,https://ndownloader.figshare.com/files/23473130'],
  'nat': 6,
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  'reference': 'auid-28f3095820996c69',
  'search': '-Ba-Pb-Sb'},
 {'jid': 'JVASP-64995',
  'spg_number': '216',
  'spg_symbol': 'F-43m',
  'formula': 'ScBe2Cu',
  'formation_energy_peratom': -0.04572,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.0,
  'atoms': {'lattice_mat': [[-2.0758681476569985,
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     2.9362955827081767],
    [2.0758681476569985, -2.0758681476569985, 2.9362955827081767],
    [2.0758681476569985, 2.0758681476569985, -2.9362955827081767]],
   'coords': [[0.0, 2.07587, 1.46815],
    [0.0, 0.0, 0.0],
    [2.07587, 0.0, 1.46815],
    [0.0, 0.0, 2.9363]],
   'elements': ['Sc', 'Be', 'Be', 'Cu'],
   'abc': [4.152148, 4.152148, 4.152148],
   'angles': [120.0065, 120.0065, 89.9887],
   'cartesian': True,
   'props': ['', '', '', '']},
  'slme': 'na',
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 {'jid': 'JVASP-48474',
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 {'jid': 'JVASP-64336',
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 {'jid': 'JVASP-64917',
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 {'jid': 'JVASP-85669',
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 {'jid': 'JVASP-97344',
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 {'jid': 'JVASP-107786',
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 {'jid': 'JVASP-91526',
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 {'jid': 'JVASP-64614',
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 {'jid': 'JVASP-97685',
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 {'jid': 'JVASP-64808',
  'spg_number': '216',
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  'formula': 'Ba4InSe',
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 {'jid': 'JVASP-64062',
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 {'jid': 'JVASP-63929',
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 {'jid': 'JVASP-64880',
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   'elements': ['Mn', 'Be', 'Co', 'Co', 'Co', 'Co'],
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   'props': ['', '', '', '', '', '']},
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 {'jid': 'JVASP-65112',
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 {'jid': 'JVASP-90543',
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 {'jid': 'JVASP-64109',
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 {'jid': 'JVASP-98821',
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 {'jid': 'JVASP-98508',
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 {'jid': 'JVASP-64149',
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 {'jid': 'JVASP-42233',
  'spg_number': '15',
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  'formula': 'LiVF4',
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 {'jid': 'JVASP-98367',
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  'formula': 'Ba3Te4O11',
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 {'jid': 'JVASP-64276',
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   'TBMBJ,JVASP-64276.zip,https://ndownloader.figshare.com/files/23686304',
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  'reference': 'auid-2926997209056b43',
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 {'jid': 'JVASP-91614',
  'spg_number': '82',
  'spg_symbol': 'I-4',
  'formula': 'ZnCu2GeTe4',
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  'func': 'OptB88vdW',
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   'elements': ['Zn', 'Cu', 'Cu', 'Ge', 'Te', 'Te', 'Te', 'Te'],
   'abc': [6.08128, 6.08128, 7.427284],
   'angles': [114.1664, 114.1664, 90.0],
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 {'jid': 'JVASP-53445',
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  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-53445.xml target='_blank' >JVASP-53445</a>",
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  'density': 10.097,
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  'reference': 'mp-675106',
  'search': '-O-Pa-Tm'},
 {'jid': 'JVASP-65034',
  'spg_number': '216',
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  'formula': 'BeRuBr4',
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   'props': ['', '', '', '', '', '']},
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 {'jid': 'JVASP-90632',
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 {'jid': 'JVASP-64550',
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 {'jid': 'JVASP-49953',
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 {'jid': 'JVASP-63930',
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  'ehull': 1.156,
  'Tc_supercon': 'na',
  'dimensionality': 'intercalated ion',
  'efg': [],
  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-63930.xml target='_blank' >JVASP-63930</a>",
  'typ': 'bulk',
  'exfoliation_energy': 'na',
  'spg': '216',
  'crys': 'cubic',
  'density': 4.434,
  'poisson': 'na',
  'raw_files': ['OPT-LOPTICS,JVASP-63930.zip,https://ndownloader.figshare.com/files/24865412',
   'OPT-Bandst,JVASP-63930.zip,https://ndownloader.figshare.com/files/23976260',
   'DFT-SCF,JVASP-63930.zip,https://ndownloader.figshare.com/files/23471573'],
  'nat': 6,
  'bulk_modulus_kv': 'na',
  'shear_modulus_gv': 'na',
  'mbj_bandgap': 'na',
  'hse_gap': 'na',
  'reference': 'auid-2f3cf9110d84ce5e',
  'search': '-Ba-V-Zn'},
 {'jid': 'JVASP-64110',
  'spg_number': '216',
  'spg_symbol': 'F-43m',
  'formula': 'Ba4SiSn',
  'formation_energy_peratom': 0.35514,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.0,
  'atoms': {'lattice_mat': [[-0.0, 4.91542173771553, 4.91542173771553],
    [4.91542173771553, 0.0, 4.91542173771553],
    [4.91542173771553, 4.91542173771553, -0.0]],
   'coords': [[6.142375964652828, 3.688468950767162, 3.688468950767162],
    [6.142375964652828, 6.142375964652828, 6.142375964652828],
    [3.688468950767162, 6.142375964652828, 3.688468950767162],
    [3.688468950767162, 3.688468950767162, 6.142375964652828],
    [2.45771, 2.45771, 2.45771],
    [0.0, 0.0, 0.0]],
   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Si', 'Sn'],
   'abc': [6.951454, 6.951454, 6.951454],
   'angles': [60.0, 60.0, 60.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '']},
  'slme': 'na',
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  'spillage': 'na',
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  'kpoint_length_unit': 70,
  'maxdiff_mesh': 'na',
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  'encut': 700,
  'optb88vdw_total_energy': -0.21559,
  'epsx': 145.8568,
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  'epsz': 145.8568,
  'mepsx': 'na',
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  'magmom_outcar': 0.0,
  'max_efg': 'na',
  'avg_elec_mass': 'na',
  'avg_hole_mass': 'na',
  'icsd': '',
  'dfpt_piezo_max_eij': 'na',
  'dfpt_piezo_max_dij': 'na',
  'dfpt_piezo_max_dielectric': 'na',
  'dfpt_piezo_max_dielectric_electronic': 'na',
  'dfpt_piezo_max_dielectric_ionic': 'na',
  'max_ir_mode': 'na',
  'min_ir_mode': 'na',
  'n-Seebeck': 'na',
  'p-Seebeck': 'na',
  'n-powerfact': 'na',
  'p-powerfact': 'na',
  'ncond': 'na',
  'pcond': 'na',
  'nkappa': 'na',
  'pkappa': 'na',
  'ehull': 0.8972,
  'Tc_supercon': 'na',
  'dimensionality': 'intercalated ion',
  'efg': [],
  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64110.xml target='_blank' >JVASP-64110</a>",
  'typ': 'bulk',
  'exfoliation_energy': 'na',
  'spg': '216',
  'crys': 'cubic',
  'density': 4.866,
  'poisson': 'na',
  'raw_files': ['OPT-LOPTICS,JVASP-64110.zip,https://ndownloader.figshare.com/files/24861143',
   'OPT-Bandst,JVASP-64110.zip,https://ndownloader.figshare.com/files/23977394',
   'DFT-SCF,JVASP-64110.zip,https://ndownloader.figshare.com/files/23472518'],
  'nat': 6,
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  'hse_gap': 'na',
  'reference': 'auid-ee5a5b16a51d240d',
  'search': '-Ba-Si-Sn'},
 {'jid': 'JVASP-86105',
  'spg_number': '166',
  'spg_symbol': 'R-3m',
  'formula': 'Bi2Te3',
  'formation_energy_peratom': 0.00814,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.0,
  'atoms': {'lattice_mat': [[4.274650382426439,
     -0.1128941782683512,
     8.783286635037765],
    [1.9343606322531857, 3.813610882616394, 8.783286639914659],
    [-0.1894120108730302, -0.1128941866606651, 9.766417291914262]],
   'coords': [[1.1671671115404598, 0.6956603724272836, 5.299717365932628],
    [3.5882798409894785, 2.1387032463641753, 16.293184414014192],
    [5.990441528669067, 3.5704508322565585, 27.200601086517402],
    [2.3777849530743187, 1.4172184510925787, 10.796730035534347],
    [4.7846365657266405, 2.851761347859386, 21.725442098001274]],
   'elements': ['Bi', 'Bi', 'Te', 'Te', 'Te'],
   'abc': [9.768908, 9.768907, 9.768909],
   'angles': [27.0604, 27.0605, 27.0605],
   'cartesian': True,
   'props': ['', '', '', '', '']},
  'slme': 'na',
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  'spillage': 'na',
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  'effective_masses_300K': {'p': 'na', 'n': 'na'},
  'kpoint_length_unit': 100,
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  'encut': 500,
  'optb88vdw_total_energy': -1.20013,
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  'icsd': '20289',
  'dfpt_piezo_max_eij': 'na',
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  'dfpt_piezo_max_dielectric': 'na',
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  'dfpt_piezo_max_dielectric_ionic': 'na',
  'max_ir_mode': 'na',
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  'n-Seebeck': 'na',
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  'ncond': 'na',
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  'nkappa': 'na',
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  'ehull': 0.2469,
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  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86105.xml target='_blank' >JVASP-86105</a>",
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  'spg': '166',
  'crys': 'trigonal',
  'density': 7.813,
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  'raw_files': ['OPT-LOPTICS,JVASP-86105.zip,https://ndownloader.figshare.com/files/25258154',
   'OPT-Bandst,JVASP-86105.zip,https://ndownloader.figshare.com/files/24011114',
   'DFT-SCF,JVASP-86105.zip,https://ndownloader.figshare.com/files/23566697'],
  'nat': 5,
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  'reference': 'mp-568390',
  'search': '-Bi-Te'},
 {'jid': 'JVASP-64278',
  'spg_number': '216',
  'spg_symbol': 'F-43m',
  'formula': 'KBaZr',
  'formation_energy_peratom': 1.37274,
  'func': 'OptB88vdW',
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  'atoms': {'lattice_mat': [[0.0, 4.305853257198316, 4.305853257198316],
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    [4.305853257198316, 4.305853257198316, 0.0]],
   'coords': [[0.0, 0.0, 0.0],
    [6.458775000000001, 6.458775000000001, 6.458775000000001],
    [4.30585, 4.30585, 4.30585]],
   'elements': ['K', 'Ba', 'Zr'],
   'abc': [6.089391, 6.089391, 6.089391],
   'angles': [60.0, 60.0, 60.0],
   'cartesian': True,
   'props': ['', '', '']},
  'slme': 'na',
  'magmom_oszicar': 4.457,
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  'kpoint_length_unit': 65,
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  'optb88vdw_total_energy': -0.02178,
  'epsx': 106.1057,
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  'ehull': 1.3756,
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  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64278.xml target='_blank' >JVASP-64278</a>",
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   'OPT-Bandst,JVASP-64278.zip,https://ndownloader.figshare.com/files/23978084',
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  'reference': 'auid-29ad1b504a383ed5',
  'search': '-Ba-K-Zr'},
 {'jid': 'JVASP-91995',
  'spg_number': '194',
  'spg_symbol': 'P6_3/mmc',
  'formula': 'PaZn3',
  'formation_energy_peratom': -0.06982,
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  'atoms': {'lattice_mat': [[6.308306269051304, -2.6294233e-09, 0.0],
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   'coords': [[1.7918003022986777e-07, 3.6421018210499825, 3.2682812845599907],
    [3.1541566666600005, 1.8210427157999922, 1.0894256422800108],
    [-1.7457093611446601, 4.649986987823206, 1.0894256422800108],
    [3.15416166571144, 3.8368294388003368, 3.2682812845599907],
    [1.4084389731538762, 0.8131684753228804, 3.2682812845599907],
    [4.899872515304696, 0.8131684753267795, 3.2682812845599907],
    [1.4884485953310664e-06, 1.626326024349649, 1.0894256422800108],
    [1.7457178726961302, 4.649986987827104, 1.0894256422800108]],
   'elements': ['Pa', 'Pa', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'],
   'abc': [6.30831, 6.308302, 4.35772],
   'angles': [90.0, 90.0, 120.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '', '', '']},
  'slme': 'na',
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  'optb88vdw_total_energy': -0.08652,
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 {'jid': 'JVASP-37701',
  'spg_number': '194',
  'spg_symbol': 'P6_3/mmc',
  'formula': 'Y3Sn',
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    [1.7487327745024168, -1.0096268431802924, 4.1813775],
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    [5.054547225497582, -1.0096268431802917, 4.1813775],
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   'elements': ['Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Sn', 'Sn'],
   'abc': [6.803277, 6.803277, 5.57517],
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  'slme': 'na',
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  'spillage': 0.286,
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  'kpoint_length_unit': 50,
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  'optb88vdw_total_energy': -3.47158,
  'epsx': 169.6232,
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  'n-Seebeck': 10.520000000000001,
  'p-Seebeck': 9.84,
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  'ncond': 1241498.9333333333,
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   ['Sn',
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  'reference': 'mp-982243',
  'search': '-Sn-Y'},
 {'jid': 'JVASP-64022',
  'spg_number': '216',
  'spg_symbol': 'F-43m',
  'formula': 'Ba4CrCo',
  'formation_energy_peratom': 1.20808,
  'func': 'OptB88vdW',
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  'atoms': {'lattice_mat': [[-0.0, 4.951019438019404, 4.951019438019404],
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   'coords': [[6.184085882134749, 3.717949166845193, 3.717949166845193],
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    [3.717949166845193, 6.184085882134749, 3.717949166845193],
    [3.717949166845193, 3.717949166845193, 6.184085882134749],
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    [2.47551, 2.47551, 2.47551]],
   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Cr', 'Co'],
   'abc': [7.0018, 7.0018, 7.0018],
   'angles': [60.0, 60.0, 60.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '']},
  'slme': 'na',
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  'kpoint_length_unit': 45,
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 {'jid': 'JVASP-97444',
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 {'jid': 'JVASP-48170',
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 {'jid': 'JVASP-97816',
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 {'jid': 'JVASP-50405',
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 {'jid': 'JVASP-64111',
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  'kpoint_length_unit': 40,
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  'encut': 800,
  'optb88vdw_total_energy': -0.25908,
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  'icsd': '',
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  'max_ir_mode': 'na',
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  'n-Seebeck': 'na',
  'p-Seebeck': 'na',
  'n-powerfact': 'na',
  'p-powerfact': 'na',
  'ncond': 'na',
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  'ehull': 1.4313,
  'Tc_supercon': 'na',
  'dimensionality': 'intercalated ion',
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  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64111.xml target='_blank' >JVASP-64111</a>",
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  'exfoliation_energy': 'na',
  'spg': '216',
  'crys': 'cubic',
  'density': 5.019,
  'poisson': 'na',
  'raw_files': ['OPT-Bandst,JVASP-64111.zip,https://ndownloader.figshare.com/files/23977400',
   'DFT-SCF,JVASP-64111.zip,https://ndownloader.figshare.com/files/23472524'],
  'nat': 6,
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  'shear_modulus_gv': 'na',
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  'reference': 'auid-ef54da13758bd91b',
  'search': '-Ba-Cl-Tc'},
 {'jid': 'JVASP-86279',
  'spg_number': '166',
  'spg_symbol': 'R-3m',
  'formula': 'Ca3SiBr2',
  'formation_energy_peratom': -1.14567,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.0,
  'atoms': {'lattice_mat': [[4.363837794553772,
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     10.666128156622202],
    [2.149699434974533, 3.798158190958283, 10.666128163314028],
    [0.1084182422165707, 0.0642903570569181, 11.523784417257422]],
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    [0.0, 0.0, 0.0],
    [5.799817344233675, 3.439219620485923, 28.776832032750157],
    [3.31098, 1.9633700000000003, 16.42802],
    [4.732726972849231, 2.806448289226242, 23.482272126027624],
    [1.8892330271507685, 1.120291710773758, 9.373767873972376]],
   'elements': ['Ca', 'Ca', 'Ca', 'Si', 'Br', 'Br'],
   'abc': [11.524477, 11.524477, 11.524469],
   'angles': [21.7116, 21.7116, 21.7116],
   'cartesian': True,
   'props': ['', '', '', '', '', '']},
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  'kpoint_length_unit': 65,
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  'encut': 500,
  'optb88vdw_total_energy': -1.5133,
  'epsx': 35.8627,
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  'epsz': 16.0907,
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  'icsd': '89540',
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  'max_ir_mode': 'na',
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  'n-Seebeck': 'na',
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  'ncond': 'na',
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  'nkappa': 'na',
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  'ehull': 0.219,
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  'dimensionality': 'intercalated ion',
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  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-86279.xml target='_blank' >JVASP-86279</a>",
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  'exfoliation_energy': 'na',
  'spg': '166',
  'crys': 'trigonal',
  'density': 2.787,
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  'raw_files': ['OPT-LOPTICS,JVASP-86279.zip,https://ndownloader.figshare.com/files/25259351',
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   'DFT-SCF,JVASP-86279.zip,https://ndownloader.figshare.com/files/23567120'],
  'nat': 6,
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  'hse_gap': 'na',
  'reference': 'mp-570032',
  'search': '-Br-Ca-Si'},
 {'jid': 'JVASP-85930',
  'spg_number': '11',
  'spg_symbol': 'P2_1/m',
  'formula': 'BiPO4',
  'formation_energy_peratom': -2.05465,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 3.86,
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   'coords': [[3.681456047468441, 4.115104849867671, 3.597504382649184],
    [0.5820939525315597, 0.6542551501323298, -5.617350812391822e-06],
    [1.4783840278759899, 1.649146264163831, 3.597502886496585],
    [2.785165972124011, 3.1202137358361663, -7.113503413650311e-06],
    [0.8257590916797587, 0.9209795317662872, 2.3828391096131214],
    [3.088411622252753, 1.604597096732659, 5.6872875807312856e-05],
    [3.437790908320243, 3.848380468233711, 5.980349109613116],
    [3.437850174552503, 3.8484735756369792, 1.2145797442850963],
    [0.8256998254474961, 0.9208864243630205, 4.812089744285097],
    [1.1751383777472453, 3.164762903267343, 3.5975668728758037],
    [3.0182201025887556, 1.5128206908389517, 3.5975498090601725],
    [1.245329897411246, 3.256539309161045, 3.980906016962264e-05]],
   'elements': ['Bi', 'Bi', 'P', 'P', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'],
   'abc': [4.755366, 4.753891, 7.19502],
   'angles': [90.0, 90.0, 95.4425],
   'cartesian': True,
   'props': ['', '', '', '', '', '', '', '', '', '', '', '']},
  'slme': 'na',
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  'optb88vdw_total_energy': -5.05327,
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  'ehull': 0.0055,
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  'reference': 'mp-558798',
  'search': '-Bi-O-P'},
 {'jid': 'JVASP-64959',
  'spg_number': '216',
  'spg_symbol': 'F-43m',
  'formula': 'LaBe2Rh',
  'formation_energy_peratom': 0.2198,
  'func': 'OptB88vdW',
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   'elements': ['La', 'Be', 'Be', 'Rh'],
   'abc': [4.620133, 4.620133, 4.620133],
   'angles': [120.0156, 120.0156, 89.9729],
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  'epsx': 135.295,
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  'search': '-Be-La-Rh'},
 {'jid': 'JVASP-64618',
  'spg_number': '216',
  'spg_symbol': 'F-43m',
  'formula': 'Ba4YMn',
  'formation_energy_peratom': 1.2297,
  'func': 'OptB88vdW',
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  'atoms': {'lattice_mat': [[-0.0, 4.959593363384682, 4.959593363384682],
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   'coords': [[6.18900085517578, 3.7301741852341963, 3.7301741852341963],
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    [3.7301741852341963, 6.18900085517578, 3.7301741852341967],
    [3.7301741852341967, 3.7301741852341967, 6.18900085517578],
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    [2.479795, 2.479795, 2.479795]],
   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Y', 'Mn'],
   'abc': [7.013919, 7.013919, 7.013919],
   'angles': [60.0, 60.0, 60.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '']},
  'slme': 'na',
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  'optb88vdw_total_energy': -0.13937,
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  'ehull': 1.234,
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  'reference': 'auid-ab1dcf9a2c4a805f',
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 {'jid': 'JVASP-64393',
  'spg_number': '216',
  'spg_symbol': 'F-43m',
  'formula': 'BaNaIn',
  'formation_energy_peratom': 0.16113,
  'func': 'OptB88vdW',
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   'elements': ['Ba', 'Na', 'In'],
   'abc': [5.745327, 5.745327, 5.745327],
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   'props': ['', '', '']},
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  'kpoint_length_unit': 45,
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  'optb88vdw_total_energy': 0.80091,
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  'n-Seebeck': 7.93,
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 {'jid': 'JVASP-15346',
  'spg_number': '139',
  'spg_symbol': 'I4/mmm',
  'formula': 'TbSi2Pd2',
  'formation_energy_peratom': -0.88518,
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   'elements': ['Tb', 'Si', 'Si', 'Pd', 'Pd'],
   'abc': [4.177167, 4.177174, 5.78634],
   'angles': [111.1586, 111.1586, 90.0],
   'cartesian': True,
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 {'jid': 'JVASP-64282',
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 {'jid': 'JVASP-63933',
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 {'jid': 'JVASP-64063',
  'spg_number': '216',
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  'formula': 'BaSrTi',
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 {'jid': 'JVASP-64023',
  'spg_number': '216',
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  'formula': 'Ba4SnTe',
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 {'jid': 'JVASP-88374',
  'spg_number': '148',
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  'formula': 'Ba2CaB6O12',
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 {'jid': 'JVASP-107746',
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 {'jid': 'JVASP-64881',
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    [0.0, 0.0, 5.166]],
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   'angles': [142.8565, 142.8565, 53.5408],
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   'props': ['', '', '', '']},
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  'optb88vdw_total_energy': -1.70131,
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    '-0.0',
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 {'jid': 'JVASP-64338',
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  'formula': 'Ba4YPb',
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 {'jid': 'JVASP-64555',
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 {'jid': 'JVASP-97588',
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  'reference': 'mp-13093',
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 {'jid': 'JVASP-63977',
  'spg_number': '216',
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 {'jid': 'JVASP-14620',
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  'bulk_modulus_kv': 45.19,
  'shear_modulus_gv': 6.45,
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  'reference': 'mp-140',
  'search': '-Ga'},
 {'jid': 'JVASP-86159',
  'spg_number': '8',
  'spg_symbol': 'Cm',
  'formula': 'Ca3SiBr2',
  'formation_energy_peratom': -1.15984,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.0,
  'atoms': {'lattice_mat': [[4.428712142345245,
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    [2.2269872163634057, 3.829208309616257, 0.9469565852653463],
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   'coords': [[5.53431903696033, 3.262069948896822, 7.687317872151193],
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    [0.1717296375357792, 0.10122185420827787, 0.120450388798181],
    [3.045458987828625, 1.795072263983748, 8.564715948289885],
    [1.3597574642064756, 0.8014763211803219, 5.001821604702032]],
   'elements': ['Ca', 'Ca', 'Ca', 'Si', 'Br', 'Br'],
   'abc': [4.529791, 4.529798, 11.976475],
   'angles': [75.3063, 75.3063, 57.1887],
   'cartesian': True,
   'props': ['', '', '', '', '', '']},
  'slme': 'na',
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  'spillage': 'na',
  'elastic_tensor': [[16.1, 13.6, 9.6, -0.0, -1.1, 0.0],
   [13.6, 36.8, 13.0, 0.0, -1.1, -0.0],
   [9.6, 13.0, 26.7, -0.0, -0.7, 0.0],
   [-0.0, 0.0, -0.0, -37.1, -0.0, 73.9],
   [-1.1, -1.1, -0.7, -0.0, 4.2, 0.0],
   [0.0, -0.0, 0.0, 73.9, 0.0, -114.0]],
  'effective_masses_300K': {'p': 'na', 'n': 'na'},
  'kpoint_length_unit': 35,
  'maxdiff_mesh': 'na',
  'maxdiff_bz': 'na',
  'encut': 500,
  'optb88vdw_total_energy': -1.52747,
  'epsx': 16.7975,
  'epsy': 22.4157,
  'epsz': 14.4217,
  'mepsx': 18.3931,
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  'avg_elec_mass': 'na',
  'avg_hole_mass': 'na',
  'icsd': '89545',
  'dfpt_piezo_max_eij': 'na',
  'dfpt_piezo_max_dij': 'na',
  'dfpt_piezo_max_dielectric': 'na',
  'dfpt_piezo_max_dielectric_electronic': 'na',
  'dfpt_piezo_max_dielectric_ionic': 'na',
  'max_ir_mode': 'na',
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  'n-Seebeck': 'na',
  'p-Seebeck': 'na',
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  'ncond': 'na',
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  'ehull': 0.2049,
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   'TBMBJ,JVASP-86159.zip,https://ndownloader.figshare.com/files/23704508',
   'DFT-SCF,JVASP-86159.zip,https://ndownloader.figshare.com/files/23566814'],
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  'reference': 'mp-568791',
  'search': '-Br-Ca-Si'},
 {'jid': 'JVASP-89980',
  'spg_number': '189',
  'spg_symbol': 'P-62m',
  'formula': 'ThGaIr',
  'formation_energy_peratom': -0.95834,
  'func': 'OptB88vdW',
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   'coords': [[-2.156714747701281, -3.7355338584131275, -2.02493],
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   'abc': [4.04986, 7.337132, 7.337113],
   'angles': [120.0, 90.0, 90.0],
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  'reference': 'mp-1079844',
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 {'jid': 'JVASP-86212',
  'spg_number': '23',
  'spg_symbol': 'I222',
  'formula': 'BaAg2SnSe4',
  'formation_energy_peratom': -0.7482,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.111,
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    [-3.6268085153551612, 5.462199867658721, -1.4182454195074534],
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   'elements': ['Ba', 'Ag', 'Ag', 'Sn', 'Se', 'Se', 'Se', 'Se'],
   'abc': [6.708312, 6.708265, 6.708309],
   'angles': [102.1839, 111.1145, 115.3865],
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   'props': ['', '', '', '', '', '', '', '']},
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  'density': 5.705,
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  'reference': 'mp-569114',
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 {'jid': 'JVASP-32216',
  'spg_number': '15',
  'spg_symbol': 'C2/c',
  'formula': 'ZnH4C2O6',
  'formation_energy_peratom': -1.16569,
  'func': 'OptB88vdW',
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   'elements': ['Zn',
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    'O',
    'O',
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   'abc': [5.509537, 6.265646, 8.247024],
   'angles': [80.1844, 70.4864, 63.9177],
   'cartesian': True,
   'props': ['',
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  'kpoint_length_unit': 20,
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 {'jid': 'JVASP-42545',
  'spg_number': '14',
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  'formula': 'Rb3InO3',
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   'angles': [73.7289, 73.2339, 60.1028],
   'cartesian': True,
   'props': ['',
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  'optb88vdw_total_energy': -1.14431,
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  'icsd': '80112,26214',
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  'dfpt_piezo_max_dielectric': 'na',
  'dfpt_piezo_max_dielectric_electronic': 'na',
  'dfpt_piezo_max_dielectric_ionic': 'na',
  'max_ir_mode': 'na',
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  'n-Seebeck': 'na',
  'p-Seebeck': 'na',
  'n-powerfact': 'na',
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  'ncond': 'na',
  'pcond': 'na',
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  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-97394.xml target='_blank' >JVASP-97394</a>",
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  'spg': '9',
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  'density': 4.49,
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  'reference': 'mp-5151',
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 {'jid': 'JVASP-18826',
  'spg_number': '225',
  'spg_symbol': 'Fm-3m',
  'formula': 'MnAlFe2',
  'formation_energy_peratom': -0.19524,
  'func': 'OptB88vdW',
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    [1.156973984784277, 3.272415302373261, 2.0039373178458364],
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    [1.1569725, 0.818105, 2.0039375],
    [3.4709175, 2.454315, 6.0118125]],
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   'abc': [4.007875, 4.007878, 4.00787],
   'angles': [60.0, 60.0, 60.0],
   'cartesian': True,
   'props': ['', '', '', '']},
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  'magmom_oszicar': 2.039,
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   [-0.0, 0.0, -0.0, 0.0, 0.0, 100.6]],
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  'kpoint_length_unit': 35,
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  'optb88vdw_total_energy': -4.45244,
  'epsx': 146.0516,
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  'mepsx': 221.0066,
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   140.96,
   153.72,
   156.27,
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   238.01,
   242.68,
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  'n-Seebeck': 0.38999999999999996,
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  'ncond': 362154.79000000004,
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  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-18826.xml target='_blank' >JVASP-18826</a>",
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  'exfoliation_energy': 'na',
  'spg': '225',
  'crys': 'cubic',
  'density': 7.062,
  'poisson': 0.35,
  'raw_files': ['FD-ELAST,JVASP-18826.zip,https://ndownloader.figshare.com/files/23068607',
   'FD-ELAST,JVASP-18826.zip,https://ndownloader.figshare.com/files/23037557',
   'OPT-LOPTICS,JVASP-18826.zip,https://ndownloader.figshare.com/files/24261083',
   'OPT-Bandst,JVASP-18826.zip,https://ndownloader.figshare.com/files/23832443',
   'TBMBJ,JVASP-18826.zip,https://ndownloader.figshare.com/files/23619029',
   'DFT-SCF,JVASP-18826.zip,https://ndownloader.figshare.com/files/23265716'],
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  'reference': 'mp-31185',
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 {'jid': 'JVASP-86979',
  'spg_number': '15',
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   'elements': ['Th', 'Th', 'C', 'C', 'C', 'C'],
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   'props': ['', '', '', '', '', '']},
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  'reference': 'mp-7224',
  'search': '-C-Th'},
 {'jid': 'JVASP-64960',
  'spg_number': '216',
  'spg_symbol': 'F-43m',
  'formula': 'BeFe4Re',
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   'props': ['', '', '', '', '', '']},
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  'dimensionality': 'intercalated ion',
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 {'jid': 'JVASP-91751',
  'spg_number': '198',
  'spg_symbol': 'P2_13',
  'formula': 'GaPd',
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  'func': 'OptB88vdW',
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    [0.4572974272462186, 0.4572974272462186, 0.4572974272462186],
    [0.5423906405102076, 3.0224756405102076, 4.417779359489792],
    [3.0224756405102076, 4.417779359489792, 0.5423906405102076],
    [4.417779359489792, 0.5423906405102076, 3.0224756405102076],
    [1.9376943594897924, 1.9376943594897924, 1.9376943594897924]],
   'elements': ['Ga', 'Ga', 'Ga', 'Ga', 'Pd', 'Pd', 'Pd', 'Pd'],
   'abc': [4.96017, 4.96017, 4.96017],
   'angles': [90.0, 90.0, 90.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '', '', '']},
  'slme': 'na',
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 {'jid': 'JVASP-12019',
  'spg_number': '12',
  'spg_symbol': 'C2/m',
  'formula': 'CoO2',
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  'func': 'OptB88vdW',
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   'abc': [2.818396, 2.818397, 9.780653],
   'angles': [82.4047, 82.4047, 59.9954],
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   'props': ['', '', '']},
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  'exfoliation_energy': 1.66,
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  'density': 2.271,
  'poisson': 0.25,
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   'angles': [75.1803, 90.0, 90.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '', '', '']},
  'slme': 'na',
  'magmom_oszicar': 0.0,
  'spillage': 'na',
  'elastic_tensor': 'na',
  'effective_masses_300K': {'p': 'na', 'n': 'na'},
  'kpoint_length_unit': 35,
  'maxdiff_mesh': 'na',
  'maxdiff_bz': 'na',
  'encut': 650,
  'optb88vdw_total_energy': -1.82606,
  'epsx': 14.4553,
  'epsy': 11.5428,
  'epsz': 11.3671,
  'mepsx': 'na',
  'mepsy': 'na',
  'mepsz': 'na',
  'modes': 'na',
  'magmom_outcar': 0.0,
  'max_efg': 'na',
  'avg_elec_mass': 'na',
  'avg_hole_mass': 'na',
  'icsd': '',
  'dfpt_piezo_max_eij': 'na',
  'dfpt_piezo_max_dij': 'na',
  'dfpt_piezo_max_dielectric': 'na',
  'dfpt_piezo_max_dielectric_electronic': 'na',
  'dfpt_piezo_max_dielectric_ionic': 'na',
  'max_ir_mode': 'na',
  'min_ir_mode': 'na',
  'n-Seebeck': 'na',
  'p-Seebeck': 'na',
  'n-powerfact': 'na',
  'p-powerfact': 'na',
  'ncond': 'na',
  'pcond': 'na',
  'nkappa': 'na',
  'pkappa': 'na',
  'ehull': 0.247,
  'Tc_supercon': 'na',
  'dimensionality': '1D-bulk',
  'efg': [],
  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-91659.xml target='_blank' >JVASP-91659</a>",
  'typ': 'bulk',
  'exfoliation_energy': 'na',
  'spg': '38',
  'crys': 'orthorhombic',
  'density': 6.607,
  'poisson': 'na',
  'raw_files': [],
  'nat': 8,
  'bulk_modulus_kv': 'na',
  'shear_modulus_gv': 'na',
  'mbj_bandgap': 'na',
  'hse_gap': 'na',
  'reference': 'mp-1079101',
  'search': '-Pb-S'},
 {'jid': 'JVASP-63934',
  'spg_number': '216',
  'spg_symbol': 'F-43m',
  'formula': 'Ba4VCr',
  'formation_energy_peratom': 1.16087,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.0,
  'atoms': {'lattice_mat': [[0.0, 5.004301514431302, 5.004301514431302],
    [5.004301514431302, 0.0, 5.004301514431302],
    [5.004301514431302, 5.004301514431302, 0.0]],
   'coords': [[6.256627502098072, 3.751977502201912, 3.751977502201912],
    [6.256627502098072, 6.256627502098072, 6.256627502098072],
    [3.751977502201912, 6.256627502098072, 3.751977502201912],
    [3.751977502201912, 3.751977502201912, 6.256627502098072],
    [0.0, 0.0, 0.0],
    [2.50215, 2.50215, 2.50215]],
   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'V', 'Cr'],
   'abc': [7.077149, 7.077149, 7.077149],
   'angles': [60.0, 60.0, 60.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '']},
  'slme': 'na',
  'magmom_oszicar': 0.306,
  'spillage': 'na',
  'elastic_tensor': 'na',
  'effective_masses_300K': {'p': 'na', 'n': 'na'},
  'kpoint_length_unit': 40,
  'maxdiff_mesh': 'na',
  'maxdiff_bz': 'na',
  'encut': 650,
  'optb88vdw_total_energy': -0.65184,
  'epsx': 255.209,
  'epsy': 255.209,
  'epsz': 255.209,
  'mepsx': 'na',
  'mepsy': 'na',
  'mepsz': 'na',
  'modes': 'na',
  'magmom_outcar': 0.8729999999999998,
  'max_efg': 'na',
  'avg_elec_mass': 'na',
  'avg_hole_mass': 'na',
  'icsd': '',
  'dfpt_piezo_max_eij': 'na',
  'dfpt_piezo_max_dij': 'na',
  'dfpt_piezo_max_dielectric': 'na',
  'dfpt_piezo_max_dielectric_electronic': 'na',
  'dfpt_piezo_max_dielectric_ionic': 'na',
  'max_ir_mode': 'na',
  'min_ir_mode': 'na',
  'n-Seebeck': 'na',
  'p-Seebeck': 'na',
  'n-powerfact': 'na',
  'p-powerfact': 'na',
  'ncond': 'na',
  'pcond': 'na',
  'nkappa': 'na',
  'pkappa': 'na',
  'ehull': 1.1933,
  'Tc_supercon': 'na',
  'dimensionality': 'intercalated ion',
  'efg': [],
  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-63934.xml target='_blank' >JVASP-63934</a>",
  'typ': 'bulk',
  'exfoliation_energy': 'na',
  'spg': '216',
  'crys': 'cubic',
  'density': 4.321,
  'poisson': 'na',
  'raw_files': ['OPT-LOPTICS,JVASP-63934.zip,https://ndownloader.figshare.com/files/24865421',
   'OPT-Bandst,JVASP-63934.zip,https://ndownloader.figshare.com/files/23976278',
   'DFT-SCF,JVASP-63934.zip,https://ndownloader.figshare.com/files/23471579'],
  'nat': 6,
  'bulk_modulus_kv': 'na',
  'shear_modulus_gv': 'na',
  'mbj_bandgap': 'na',
  'hse_gap': 'na',
  'reference': 'auid-32ed97c3c63599db',
  'search': '-Ba-Cr-V'},
 {'jid': 'JVASP-48103',
  'spg_number': '31',
  'spg_symbol': 'Pmn2_1',
  'formula': 'Mn3O5F',
  'formation_energy_peratom': -1.90267,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.0,
  'atoms': {'lattice_mat': [[4.496207811888019, 0.0, 0.0],
    [0.0, 4.499213934701176, 0.0],
    [0.0, 0.0, 8.832154674540032]],
   'coords': [[0.05351253344162888, 1.106515742524989, 1.5459051853268173],
    [4.40531943899555, 1.0284978416622335, 4.416075],
    [0.05351253344162888, 1.106515742524989, 7.286244814673183],
    [2.1572144389955517, 3.470712158337766, 0.0],
    [2.3016175334416293, 3.3926942574750103, 2.8701698146731847],
    [2.3016175334416293, 3.3926942574750103, 5.9619801853268175],
    [3.621576402278513, 1.985563256950065, 5.873724078791575],
    [3.621576402278513, 1.985563256950065, 2.9584259212084243],
    [1.373471402278515, 2.5136467430499363, 7.374500921208425],
    [1.373471402278515, 2.5136467430499363, 1.457649078791575],
    [3.134235875444058, 4.268847880023025, 7.377264919405645],
    [0.8584129887304935, 0.2853839540201674, 0.0],
    [3.134235875444058, 4.268847880023025, 1.4548850805943583],
    [0.8861308754440588, 0.2303621199769741, 5.870960080594355],
    [0.8861308754440588, 0.2303621199769741, 2.96118991940564],
    [3.1065179887304923, 4.2138260459798325, 4.416075],
    [1.3505944234155334, 2.456838974950137, 4.416075],
    [3.598699423415532, 2.042371025049864, 0.0]],
   'elements': ['Mn',
    'Mn',
    'Mn',
    'Mn',
    'Mn',
    'Mn',
    'O',
    'O',
    'O',
    'O',
    'O',
    'O',
    'O',
    'O',
    'O',
    'O',
    'F',
    'F'],
   'abc': [4.49621, 4.49921, 8.83215],
   'angles': [90.0, 90.0, 90.0],
   'cartesian': True,
   'props': ['',
    '',
    '',
    '',
    '',
    '',
    '',
    '',
    '',
    '',
    '',
    '',
    '',
    '',
    '',
    '',
    '',
    '']},
  'slme': 'na',
  'magmom_oszicar': 'na',
  'spillage': 'na',
  'elastic_tensor': 'na',
  'effective_masses_300K': {'p': [0.0, 0.0, 0.0], 'n': [0.0, 0.0, 0.0]},
  'kpoint_length_unit': 35,
  'maxdiff_mesh': 'na',
  'maxdiff_bz': 'na',
  'encut': 1250,
  'optb88vdw_total_energy': -5.54294,
  'epsx': 'na',
  'epsy': 'na',
  'epsz': 'na',
  'mepsx': 'na',
  'mepsy': 'na',
  'mepsz': 'na',
  'modes': 'na',
  'magmom_outcar': 19.089,
  'max_efg': 'na',
  'avg_elec_mass': 0.0,
  'avg_hole_mass': 0.0,
  'icsd': '',
  'dfpt_piezo_max_eij': 'na',
  'dfpt_piezo_max_dij': 'na',
  'dfpt_piezo_max_dielectric': 'na',
  'dfpt_piezo_max_dielectric_electronic': 'na',
  'dfpt_piezo_max_dielectric_ionic': 'na',
  'max_ir_mode': 'na',
  'min_ir_mode': 'na',
  'n-Seebeck': 8.796666666666667,
  'p-Seebeck': 7.489999999999999,
  'n-powerfact': 226.40666666666667,
  'p-powerfact': 208.39,
  'ncond': 841642.2966666667,
  'pcond': 845366.7966666667,
  'nkappa': 1054600233333333.4,
  'pkappa': 1058433443333333.4,
  'ehull': 0.0,
  'Tc_supercon': 'na',
  'dimensionality': '3D-bulk',
  'efg': [],
  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-48103.xml target='_blank' >JVASP-48103</a>",
  'typ': 'bulk',
  'exfoliation_energy': 'na',
  'spg': '31',
  'crys': 'orthorhombic',
  'density': 4.904,
  'poisson': 'na',
  'raw_files': ['DFT-SCF,JVASP-48103.zip,https://ndownloader.figshare.com/files/23430356'],
  'nat': 18,
  'bulk_modulus_kv': 'na',
  'shear_modulus_gv': 'na',
  'mbj_bandgap': 'na',
  'hse_gap': 'na',
  'reference': 'mp-763303',
  'search': '-F-Mn-O'},
 {'jid': 'JVASP-64283',
  'spg_number': '216',
  'spg_symbol': 'F-43m',
  'formula': 'BaYIn',
  'formation_energy_peratom': 0.4196,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.0,
  'atoms': {'lattice_mat': [[0.0, 3.852051785372815, 3.852051785372815],
    [3.852051785372815, 0.0, 3.852051785372815],
    [3.852051785372815, 3.852051785372815, -0.0]],
   'coords': [[5.778075, 5.778075, 5.778075],
    [3.85205, 3.85205, 3.85205],
    [0.0, 0.0, 0.0]],
   'elements': ['Ba', 'Y', 'In'],
   'abc': [5.447621, 5.447621, 5.447621],
   'angles': [60.0, 60.0, 60.0],
   'cartesian': True,
   'props': ['', '', '']},
  'slme': 'na',
  'magmom_oszicar': 0.0,
  'spillage': 'na',
  'elastic_tensor': 'na',
  'effective_masses_300K': {'p': 'na', 'n': 'na'},
  'kpoint_length_unit': 70,
  'maxdiff_mesh': 'na',
  'maxdiff_bz': 'na',
  'encut': 500,
  'optb88vdw_total_energy': -0.54549,
  'epsx': 107.2224,
  'epsy': 107.2224,
  'epsz': 107.2224,
  'mepsx': 'na',
  'mepsy': 'na',
  'mepsz': 'na',
  'modes': 'na',
  'magmom_outcar': 0.0,
  'max_efg': 'na',
  'avg_elec_mass': 'na',
  'avg_hole_mass': 'na',
  'icsd': '',
  'dfpt_piezo_max_eij': 'na',
  'dfpt_piezo_max_dij': 'na',
  'dfpt_piezo_max_dielectric': 'na',
  'dfpt_piezo_max_dielectric_electronic': 'na',
  'dfpt_piezo_max_dielectric_ionic': 'na',
  'max_ir_mode': 'na',
  'min_ir_mode': 'na',
  'n-Seebeck': 'na',
  'p-Seebeck': 'na',
  'n-powerfact': 'na',
  'p-powerfact': 'na',
  'ncond': 'na',
  'pcond': 'na',
  'nkappa': 'na',
  'pkappa': 'na',
  'ehull': 0.8283,
  'Tc_supercon': 'na',
  'dimensionality': '3D-bulk',
  'efg': [],
  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64283.xml target='_blank' >JVASP-64283</a>",
  'typ': 'bulk',
  'exfoliation_energy': 'na',
  'spg': '216',
  'crys': 'cubic',
  'density': 4.954,
  'poisson': 'na',
  'raw_files': ['OPT-LOPTICS,JVASP-64283.zip,https://ndownloader.figshare.com/files/24861692',
   'OPT-Bandst,JVASP-64283.zip,https://ndownloader.figshare.com/files/23978090',
   'DFT-SCF,JVASP-64283.zip,https://ndownloader.figshare.com/files/23473166'],
  'nat': 3,
  'bulk_modulus_kv': 'na',
  'shear_modulus_gv': 'na',
  'mbj_bandgap': 'na',
  'hse_gap': 'na',
  'reference': 'auid-2b024ae2e0c0f113',
  'search': '-Ba-In-Y'},
 {'jid': 'JVASP-64024',
  'spg_number': '216',
  'spg_symbol': 'F-43m',
  'formula': 'Ba4MgPt',
  'formation_energy_peratom': 0.49906,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.0,
  'atoms': {'lattice_mat': [[0.0, 4.9082744345175895, 4.9082744345175895],
    [4.9082744345175895, -0.0, 4.9082744345175895],
    [4.9082744345175895, 4.9082744345175895, -0.0]],
   'coords': [[6.1492239984153505, 3.667320909854639, 3.667320909854639],
    [6.1492239984153505, 6.1492239984153505, 6.1492239984153505],
    [3.667320909854639, 6.1492239984153505, 3.667320909854639],
    [3.667320909854639, 3.667320909854639, 6.1492239984153505],
    [2.454135, 2.454135, 2.454135],
    [0.0, 0.0, 0.0]],
   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Mg', 'Pt'],
   'abc': [6.941342, 6.941342, 6.941342],
   'angles': [60.0, 60.0, 60.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '']},
  'slme': 'na',
  'magmom_oszicar': 0.0,
  'spillage': 'na',
  'elastic_tensor': 'na',
  'effective_masses_300K': {'p': 'na', 'n': 'na'},
  'kpoint_length_unit': 65,
  'maxdiff_mesh': 'na',
  'maxdiff_bz': 'na',
  'encut': 650,
  'optb88vdw_total_energy': 0.32221,
  'epsx': 178.1789,
  'epsy': 178.1789,
  'epsz': 178.1789,
  'mepsx': 'na',
  'mepsy': 'na',
  'mepsz': 'na',
  'modes': 'na',
  'magmom_outcar': 0.0,
  'max_efg': 'na',
  'avg_elec_mass': 'na',
  'avg_hole_mass': 'na',
  'icsd': '',
  'dfpt_piezo_max_eij': 'na',
  'dfpt_piezo_max_dij': 'na',
  'dfpt_piezo_max_dielectric': 'na',
  'dfpt_piezo_max_dielectric_electronic': 'na',
  'dfpt_piezo_max_dielectric_ionic': 'na',
  'max_ir_mode': 'na',
  'min_ir_mode': 'na',
  'n-Seebeck': 'na',
  'p-Seebeck': 'na',
  'n-powerfact': 'na',
  'p-powerfact': 'na',
  'ncond': 'na',
  'pcond': 'na',
  'nkappa': 'na',
  'pkappa': 'na',
  'ehull': 0.8376,
  'Tc_supercon': 'na',
  'dimensionality': 'intercalated ion',
  'efg': [],
  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64024.xml target='_blank' >JVASP-64024</a>",
  'typ': 'bulk',
  'exfoliation_energy': 'na',
  'spg': '216',
  'crys': 'cubic',
  'density': 5.397,
  'poisson': 'na',
  'raw_files': ['OPT-LOPTICS,JVASP-64024.zip,https://ndownloader.figshare.com/files/24865610',
   'OPT-Bandst,JVASP-64024.zip,https://ndownloader.figshare.com/files/23976845',
   'DFT-SCF,JVASP-64024.zip,https://ndownloader.figshare.com/files/23472020'],
  'nat': 6,
  'bulk_modulus_kv': 'na',
  'shear_modulus_gv': 'na',
  'mbj_bandgap': 'na',
  'hse_gap': 'na',
  'reference': 'auid-9305665ef511315c',
  'search': '-Ba-Mg-Pt'},
 {'jid': 'JVASP-64064',
  'spg_number': '216',
  'spg_symbol': 'F-43m',
  'formula': 'Ba4TiSi',
  'formation_energy_peratom': 0.92931,
  'func': 'OptB88vdW',
  'optb88vdw_bandgap': 0.0,
  'atoms': {'lattice_mat': [[0.0, 4.920264584239658, 4.920264584239658],
    [4.920264584239658, -0.0, 4.920264584239658],
    [4.920264584239658, 4.920264584239658, 0.0]],
   'coords': [[6.142489797560541, 3.6980351226995145, 3.6980351226995145],
    [6.142489797560541, 6.142489797560541, 6.142489797560541],
    [3.6980351226995145, 6.142489797560541, 3.698035122699514],
    [3.698035122699514, 3.698035122699514, 6.142489797560541],
    [0.0, 0.0, 0.0],
    [2.46013, 2.46013, 2.46013]],
   'elements': ['Ba', 'Ba', 'Ba', 'Ba', 'Ti', 'Si'],
   'abc': [6.958298, 6.958298, 6.958298],
   'angles': [60.0, 60.0, 60.0],
   'cartesian': True,
   'props': ['', '', '', '', '', '']},
  'slme': 'na',
  'magmom_oszicar': 0.59,
  'spillage': 'na',
  'elastic_tensor': 'na',
  'effective_masses_300K': {'p': 'na', 'n': 'na'},
  'kpoint_length_unit': 55,
  'maxdiff_mesh': 'na',
  'maxdiff_bz': 'na',
  'encut': 650,
  'optb88vdw_total_energy': -0.39828,
  'epsx': 197.7859,
  'epsy': 197.7859,
  'epsz': 197.7859,
  'mepsx': 'na',
  'mepsy': 'na',
  'mepsz': 'na',
  'modes': 'na',
  'magmom_outcar': 0.289,
  'max_efg': 'na',
  'avg_elec_mass': 'na',
  'avg_hole_mass': 'na',
  'icsd': '',
  'dfpt_piezo_max_eij': 'na',
  'dfpt_piezo_max_dij': 'na',
  'dfpt_piezo_max_dielectric': 'na',
  'dfpt_piezo_max_dielectric_electronic': 'na',
  'dfpt_piezo_max_dielectric_ionic': 'na',
  'max_ir_mode': 'na',
  'min_ir_mode': 'na',
  'n-Seebeck': 'na',
  'p-Seebeck': 'na',
  'n-powerfact': 'na',
  'p-powerfact': 'na',
  'ncond': 'na',
  'pcond': 'na',
  'nkappa': 'na',
  'pkappa': 'na',
  'ehull': 1.1973,
  'Tc_supercon': 'na',
  'dimensionality': 'intercalated ion',
  'efg': [],
  'xml_data_link': "<a href=https://www.ctcms.nist.gov/~knc6/static/JARVIS-DFT/JVASP-64064.xml target='_blank' >JVASP-64064</a>",
  'typ': 'bulk',
  'exfoliation_energy': 'na',
  'spg': '216',
  'crys': 'cubic',
  'density': 4.358,
  'poisson': 'na',
  'raw_files': ['OPT-LOPTICS,JVASP-64064.zip,https://ndownloader.figshare.com/files/24860951',
   'OPT-Bandst,JVASP-64064.zip,https://ndownloader.figshare.com/files/23977118',
   'DFT-SCF,JVASP-64064.zip,https://ndownloader.figshare.com/files/23472221'],
  'nat': 6,
  'bulk_modulus_kv': 'na',
  'shear_modulus_gv': 'na',
  'mbj_bandgap': 'na',
  'hse_gap': 'na',
  'reference': 'auid-b990df8d6002ff44',
  'search': '-Ba-Si-Ti'},
 ...]

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 “na” strings with None so that the data is in a suitable format.

This cleaning is necessary for ParquetDB as when the data gets converted to pyarrow tables the typing on the values have to be consistent. In Jarvis, they specify missing values as a string “na”, which has conflicts with the innate type of the property.

[2]:
# Define the storage directory for the dataset
store_dir = os.path.join(config.data_dir, 'external', 'Jarvis', 'dft_3d')
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('dft_3d', 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)

# Replace "na" values with None
print("Replacing 'na' values with None...")
df = df.replace("na", None)

# Clean nested dictionaries in the 'effective_masses_300K' column
print("Cleaning 'effective_masses_300K' dictionaries...")
def clean_mass_dict(d):
    if isinstance(d, dict):
        return {k: None if v == 'na' else v for k, v in d.items()}
    return d

df['effective_masses_300K'] = df['effective_masses_300K'].apply(clean_mass_dict)

print("Data cleaning complete.")
Loading dataset...
Converting to pandas DataFrame and cleaning dataset...
Replacing 'na' values with None...
Cleaning 'effective_masses_300K' dictionaries...
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.

[3]:
print("Creating ParquetDB database...")
db_path = os.path.join(data_dir, 'external', 'Jarvis', 'dft_3d', "DFT3D")
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\dft_3d\DFT3D

• Number of columns: 72
• Number of rows: 75993
• Number of files: 1
• Number of rows per file: [75993]
• Number of row groups per file: [3]
• Serialized metadata size per file: [33100] Bytes

############################################################
METADATA
############################################################

############################################################
COLUMN DETAILS
############################################################
• Columns:
    - mepsz
    - Tc_supercon
    - max_ir_mode
    - poisson
    - dfpt_piezo_max_eij
    - epsy
    - typ
    - spg_number
    - pkappa
    - bulk_modulus_kv
    - atoms.props
    - formation_energy_peratom
    - mbj_bandgap
    - n-powerfact
    - search
    - dfpt_piezo_max_dielectric_electronic
    - encut
    - pcond
    - nat
    - nkappa
    - n-Seebeck
    - effective_masses_300K.p
    - mepsy
    - ehull
    - kpoint_length_unit
    - magmom_oszicar
    - dfpt_piezo_max_dielectric_ionic
    - elastic_tensor
    - func
    - min_ir_mode
    - dfpt_piezo_max_dij
    - mepsx
    - xml_data_link
    - avg_hole_mass
    - spillage
    - ncond
    - atoms.coords
    - avg_elec_mass
    - raw_files
    - id
    - magmom_outcar
    - reference
    - spg
    - atoms.elements
    - max_efg
    - epsz
    - icsd
    - optb88vdw_bandgap
    - slme
    - modes
    - formula
    - atoms.cartesian
    - atoms.abc
    - atoms.lattice_mat
    - hse_gap
    - optb88vdw_total_energy
    - exfoliation_energy
    - shear_modulus_gv
    - spg_symbol
    - epsx
    - p-powerfact
    - maxdiff_mesh
    - maxdiff_bz
    - crys
    - atoms.angles
    - efg
    - p-Seebeck
    - density
    - effective_masses_300K.n
    - jid
    - dimensionality
    - dfpt_piezo_max_dielectric

[4]:
file_sizes = db.get_file_sizes(verbose=True)
row_group_sizes_per_file = db.get_row_group_sizes_per_file(verbose=True)

DFT3D_0.parquet: 38.08940124511719 MB
File: DFT3D_0.parquet
     0: 29.752275466918945 MB
     1: 26.32348346710205 MB
     2: 6.722073554992676 MB

Reading the Full Table

In this step, we perform a full table read from the database. We also monitor the memory allocated by PyArrow before and after reading the data.

[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")

# Read the entire table with nested structures rebuilt
table = db.read(rebuild_nested_struct=True)
print(f"Total allocated bytes after reading: {pa.total_allocated_bytes() / 10**6:.2f} MB")

# Example: Access and display information from specific columns
atoms = table['atoms'].combine_chunks()
print(f"Length of 'atoms' column: {len(atoms)}")

elastic_tensor = table['elastic_tensor'].combine_chunks().to_numpy_ndarray()
print(f"Shape of 'elastic_tensor' column: {elastic_tensor.shape}")
print("First elastic tensor:")
print(elastic_tensor[0])

modes = table['modes'].combine_chunks().to_numpy_ndarray()
print(f"Shape of 'modes' column: {modes.shape}")
print("First mode:")
print(modes[0])

# Clean up memory
del table
del atoms
del elastic_tensor
del modes

Full Table Read Example
Total allocated bytes before reading: 0.00 MB
Total allocated bytes after reading: 133.17 MB
Length of 'atoms' column: 75993
Shape of 'elastic_tensor' column: (75993, 6, 6)
First elastic tensor:
[[0. 0. 0. 0. 0. 0.]
 [0. 0. 0. 0. 0. 0.]
 [0. 0. 0. 0. 0. 0.]
 [0. 0. 0. 0. 0. 0.]
 [0. 0. 0. 0. 0. 0.]
 [0. 0. 0. 0. 0. 0.]]
Shape of 'modes' column: (75993, 9)
First mode:
[0. 0. 0. 0. 0. 0. 0. 0. 0.]

Reading Data in Batches

For larger datasets, it may be more efficient to process data in batches. The following example demonstrates how to read data in batches using a generator. In this case, we load only the atoms column in batches of 10,000 records.

[6]:
print("\nBatching Example")
time.sleep(0.5)
print(f"Total allocated bytes before creating generator: {pa.total_allocated_bytes() / 10**6:.2f} MB")

generator = db.read(columns=['atoms'], load_format='batches', batch_size=10000, rebuild_nested_struct=True)
print(f"Total allocated bytes after creating generator: {pa.total_allocated_bytes() / 10**6:.2f} MB")

for i, record_batch in enumerate(generator):
    print(f"Processing batch {i}")
    # Optionally, convert the batch to a pandas DataFrame
    # df_batch = record_batch.to_pandas()
    print(f"Bytes allocated for batch {i}: {pa.total_allocated_bytes() / 10**6:.2f} MB")

    # Free memory for the current batch
    del record_batch

Batching Example
Total allocated bytes before creating generator: 0.00 MB
Total allocated bytes after creating generator: 0.07 MB
Processing batch 0
Bytes allocated for batch 0: 83.37 MB
Processing batch 1
Bytes allocated for batch 1: 81.21 MB
Processing batch 2
Bytes allocated for batch 2: 81.21 MB
Processing batch 3
Bytes allocated for batch 3: 81.34 MB
Processing batch 4
Bytes allocated for batch 4: 65.01 MB
Processing batch 5
Bytes allocated for batch 5: 65.01 MB
Processing batch 6
Bytes allocated for batch 6: 65.00 MB
Processing batch 7
Bytes allocated for batch 7: 65.01 MB
Processing batch 8
Bytes allocated for batch 8: 65.00 MB
Processing batch 9
Bytes allocated for batch 9: 60.49 MB

Plotting the n-Seebeck of the dataset

[7]:
table = db.read(columns=['n-Seebeck'])
print(table.shape)


import matplotlib.pyplot as plt

# Convert to numpy array and remove any None/null values
seebeck_values = table['n-Seebeck'].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('n-Seebeck')
plt.ylabel('Frequency')
plt.title('Distribution of n-Seebeck Values')
plt.grid(True, alpha=0.3)
plt.show()

# Clean up memory
del table
del seebeck_values
(151986, 1)
../../_images/examples_notebooks_Example_3_-_Jarvis-dft_3d_15_1.png

Conclusion

In this tutorial, we demonstrated how to use the ParquetDB package to:

  • Download and extract a dataset

  • Load and clean the data using Pandas

  • Create a ParquetDB database and inspect its schema

  • Read the data both in full and in batches

Feel free to modify and extend this tutorial to suit your data processing needs.