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{
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{
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{
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{
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{
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"structure_string": "Tb4 Tl4 Mo8 O32\n1.0\n5.158093 0.000000 0.000000\n0.000000 8.179908 0.000000\n0.000000 0.000000 18.807186\nTb Tl Mo O\n4 4 8 32\ndirect\n0.000000 0.750000 0.006421 Tb\n0.000000 0.250000 0.993579 Tb\n0.500000 0.250000 0.493579 Tb\n0.500000 0.750000 0.506421 Tb\n0.000000 0.750000 0.769766 Tl\n0.000000 0.250000 0.230234 Tl\n0.500000 0.250000 0.730234 Tl\n0.500000 0.750000 0.269766 Tl\n0.022664 0.516286 0.399949 Mo\n0.977336 0.483714 0.600051 Mo\n0.477336 0.016286 0.100051 Mo\n0.977336 0.983714 0.399949 Mo\n0.522664 0.983714 0.899949 Mo\n0.022664 0.016286 0.600051 Mo\n0.522664 0.483714 0.100051 Mo\n0.477336 0.516286 0.899949 Mo\n0.100812 0.975415 0.312711 O\n0.899188 0.024585 0.687289 O\n0.399188 0.475415 0.187289 O\n0.899188 0.524585 0.312711 O\n0.600812 0.524585 0.812711 O\n0.100812 0.475415 0.687289 O\n0.600812 0.024585 0.187289 O\n0.399188 0.975415 0.812711 O\n0.270027 0.839997 0.098067 O\n0.729973 0.160003 0.901933 O\n0.229973 0.339997 0.401933 O\n0.729973 0.660003 0.098067 O\n0.770027 0.660003 0.598067 O\n0.270027 0.339997 0.901933 O\n0.770027 0.160003 0.401933 O\n0.229973 0.839997 0.598067 O\n0.248444 0.504627 0.035554 O\n0.751556 0.495373 0.964446 O\n0.251556 0.004627 0.464446 O\n0.751556 0.995373 0.035554 O\n0.748444 0.995373 0.535554 O\n0.248444 0.004627 0.964446 O\n0.748444 0.495373 0.464446 O\n0.251556 0.504627 0.535554 O\n0.241832 0.688862 0.409402 O\n0.758168 0.311138 0.590598 O\n0.258168 0.188862 0.090598 O\n0.758168 0.811138 0.409402 O\n0.741832 0.811138 0.909402 O\n0.241832 0.188862 0.590598 O\n0.741832 0.311138 0.090598 O\n0.258168 0.688862 0.909402 O\n",
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"elements": [
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],
"chemical_system": "Mo-O-Tb-Tl",
"density": 5.718541447212659,
"density_atomic": 0.060489477113212904,
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"volume_molar": 9.95568328145552,
"formula_full": "Tb4 Tl4 Mo8 O32",
"formula_reduced": "TbTl(MoO4)2",
"formula_anonymous": "ABC2D8",
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"energy_per_atom": -8.068077167291667,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.66770403,
"band_gap": 3.2868,
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"is_magnetic": false,
"total_magnetization": 0.0008732,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.095000Z",
"spacegroup": 60
},
{
"id": "mp-677011",
"created_at": "2022-09-04T14:44:30.317123Z",
"structure_string": "K4 Ba1 Ta6 Si4 O26\n1.0\n4.609355 -7.923845 0.000000\n4.609355 7.923845 0.000000\n0.000000 0.000000 7.872417\nK Ba Ta Si O\n4 1 6 4 26\ndirect\n0.610784 0.001014 0.000000 K\n0.594806 0.999309 0.500000 K\n0.999309 0.594806 0.500000 K\n0.001014 0.610784 0.000000 K\n0.396861 0.396861 0.500000 Ba\n0.999164 0.238129 0.751354 Ta\n0.999164 0.238129 0.248646 Ta\n0.238129 0.999164 0.248646 Ta\n0.238129 0.999164 0.751354 Ta\n0.763887 0.763887 0.250171 Ta\n0.763887 0.763887 0.749829 Ta\n0.334728 0.663794 0.792289 Si\n0.334728 0.663794 0.207711 Si\n0.663794 0.334728 0.792289 Si\n0.663794 0.334728 0.207711 Si\n0.173619 0.173619 0.239971 O\n0.768509 0.768509 0.500000 O\n0.183684 0.485442 0.724070 O\n0.183684 0.485442 0.275930 O\n0.514265 0.693636 0.722434 O\n0.514265 0.693636 0.277566 O\n0.335277 0.666358 0.000000 O\n0.823848 0.000795 0.762467 O\n0.823848 0.000795 0.237533 O\n0.305440 0.817315 0.269740 O\n0.305440 0.817315 0.730260 O\n0.004145 0.236220 0.500000 O\n0.995759 0.268395 0.000000 O\n0.000795 0.823848 0.237533 O\n0.268395 0.995759 0.000000 O\n0.236220 0.004145 0.500000 O\n0.817315 0.305440 0.269740 O\n0.817315 0.305440 0.730260 O\n0.485442 0.183684 0.724070 O\n0.485442 0.183684 0.275930 O\n0.666358 0.335277 0.000000 O\n0.173619 0.173619 0.760029 O\n0.693636 0.514265 0.722434 O\n0.693636 0.514265 0.277566 O\n0.000795 0.823848 0.762467 O\n0.737067 0.737067 0.000000 O\n",
"nsites": 41,
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"elements": [
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],
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"density_atomic": 0.07129673489080067,
"volume": 575.0613974510378,
"volume_molar": 8.446587027054768,
"formula_full": "K4 Ba1 Ta6 Si4 O26",
"formula_reduced": "K4BaTa6(Si2O13)2",
"formula_anonymous": "AB4C4D6E26",
"energy": -360.87840797,
"energy_per_atom": -8.801912389512195,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -343.01640796999993,
"band_gap": 2.8469999999999995,
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"total_magnetization": 0.0071861,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.098000Z",
"spacegroup": 38
}
]
}