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{
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{
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"structure_string": "Fe1 Cu1 As2 Pb1 O10\n1.0\n5.093381 0.072749 2.006076\n-1.282999 -5.013980 -2.332953\n1.349732 4.956582 -5.751565\nFe Cu As Pb O\n1 1 2 1 10\ndirect\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Cu\n0.598527 0.221052 0.785483 As\n0.401473 0.778948 0.214517 As\n0.000000 0.000000 0.000000 Pb\n0.819477 0.612029 0.435557 O\n0.180523 0.387971 0.564443 O\n0.729097 0.004672 0.662593 O\n0.270903 0.995328 0.337407 O\n0.753908 0.958746 0.273716 O\n0.246092 0.041254 0.726284 O\n0.313522 0.485965 0.271661 O\n0.686478 0.514035 0.728339 O\n0.720968 0.307099 0.016169 O\n0.279032 0.692901 0.983831 O\n",
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{
"id": "mp-1104347",
"created_at": "2022-09-04T14:41:50.428522Z",
"structure_string": "Lu1 Mo6 S8\n1.0\n4.586980 -4.572268 0.000000\n4.586980 4.572268 0.000000\n0.029377 0.000000 6.476508\nLu Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Lu\n0.776909 0.581270 0.440704 Mo\n0.440704 0.776909 0.581270 Mo\n0.581270 0.440704 0.776909 Mo\n0.223091 0.418730 0.559296 Mo\n0.559296 0.223091 0.418730 Mo\n0.418730 0.559296 0.223091 Mo\n0.765099 0.765099 0.765099 S\n0.234901 0.234901 0.234901 S\n0.248324 0.632778 0.872406 S\n0.872406 0.248324 0.632778 S\n0.632778 0.872406 0.248324 S\n0.751676 0.367222 0.127594 S\n0.127594 0.751676 0.367222 S\n0.367222 0.127594 0.751676 S\n",
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{
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"created_at": "2022-09-04T14:41:12.416861Z",
"structure_string": "Li2 Zn2 I2 O8\n1.0\n0.000000 0.000000 -6.290038\n0.000000 -5.504980 3.145019\n-5.886309 0.000000 0.000000\nLi Zn I O\n2 2 2 8\ndirect\n0.999217 0.870999 0.250000 Li\n0.128218 0.129001 0.750000 Li\n0.562602 0.000000 0.500000 Zn\n0.562602 0.000000 0.000000 Zn\n0.091917 0.436935 0.250000 I\n0.654983 0.563065 0.750000 I\n0.820783 0.087137 0.250000 O\n0.733646 0.912863 0.750000 O\n0.324968 0.835443 0.250000 O\n0.489525 0.164557 0.750000 O\n0.243003 0.375036 0.486172 O\n0.867966 0.624964 0.513828 O\n0.243003 0.375036 0.013828 O\n0.867966 0.624964 0.986172 O\n",
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{
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{
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"structure_string": "In4 Co2 Se8\n1.0\n0.000000 5.524117 5.524117\n5.524117 0.000000 5.524117\n5.524117 5.524117 0.000000\nIn Co Se\n4 2 8\ndirect\n0.125000 0.625000 0.625000 In\n0.625000 0.125000 0.625000 In\n0.625000 0.625000 0.125000 In\n0.625000 0.625000 0.625000 In\n0.250000 0.250000 0.250000 Co\n0.000000 0.000000 0.000000 Co\n0.887225 0.370925 0.370925 Se\n0.370925 0.887225 0.370925 Se\n0.370925 0.370925 0.887225 Se\n0.370925 0.370925 0.370925 Se\n0.362775 0.879075 0.879075 Se\n0.879075 0.362775 0.879075 Se\n0.879075 0.879075 0.362775 Se\n0.879075 0.879075 0.879075 Se\n",
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"Se"
],
"chemical_system": "Co-In-Se",
"density": 5.953763171328773,
"density_atomic": 0.04152498030293114,
"volume": 337.1464573340635,
"volume_molar": 14.502453020007605,
"formula_full": "In4 Co2 Se8",
"formula_reduced": "In2CoSe4",
"formula_anonymous": "AB2C4",
"energy": -61.08641403,
"energy_per_atom": -4.363315287857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.31041403,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.8263197,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.633000Z",
"spacegroup": 227
}
]
}