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{
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{
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{
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{
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"structure_string": "Te6 Mo3 W1 S2\n1.0\n1.725932 -2.989402 0.000000\n1.725932 2.989402 0.000000\n0.000000 0.000000 39.273381\nTe Mo W S\n6 3 1 2\ndirect\n0.333333 0.666667 0.328938 Te\n0.333333 0.666667 0.704818 Te\n0.666667 0.333333 0.046805 Te\n0.666667 0.333333 0.140924 Te\n0.333333 0.666667 0.234814 Te\n0.333333 0.666667 0.610166 Te\n0.333333 0.666667 0.093850 Mo\n0.333333 0.666667 0.469650 Mo\n0.666667 0.333333 0.281868 Mo\n0.666667 0.333333 0.657525 W\n0.666667 0.333333 0.431730 S\n0.666667 0.333333 0.507660 S\n",
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{
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"structure_string": "Tb4 Co14 B6\n1.0\n-2.519894 -4.364584 0.000005\n-2.517601 4.363260 -0.000003\n0.000007 0.000011 -12.725760\nTb Co B\n4 14 6\ndirect\n0.999980 0.000000 0.000072 Tb\n0.999994 0.000000 0.500077 Tb\n0.999989 0.000000 0.261207 Tb\n0.000007 0.000000 0.738555 Tb\n0.333365 0.666769 0.999976 Co\n0.666596 0.333231 0.999976 Co\n0.499993 0.000000 0.154977 Co\n0.499986 0.500005 0.154962 Co\n0.999981 0.499995 0.154962 Co\n0.500001 0.000000 0.845041 Co\n0.500003 0.499999 0.845132 Co\n0.000004 0.500001 0.845132 Co\n0.499989 0.000000 0.384346 Co\n0.499986 0.500003 0.384344 Co\n0.999982 0.499997 0.384344 Co\n0.499997 0.000000 0.615693 Co\n0.499997 0.500000 0.615703 Co\n0.999997 0.500000 0.615703 Co\n0.333331 0.666680 0.500045 B\n0.666651 0.333320 0.500045 B\n0.333338 0.666721 0.268248 B\n0.666617 0.333279 0.268248 B\n0.666554 0.333095 0.731605 B\n0.333459 0.666905 0.731605 B\n",
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{
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"created_at": "2022-09-04T14:40:41.698568Z",
"structure_string": "Li5 Fe6 P5 O24\n1.0\n6.503593 0.000000 0.000000\n-0.021543 6.858221 0.000000\n-3.176821 -3.069489 9.544738\nLi Fe P O\n5 6 5 24\ndirect\n0.754043 0.765116 0.515994 Li\n0.531492 0.520226 0.020081 Li\n0.759244 0.225024 0.475199 Li\n0.015358 0.503536 0.034901 Li\n0.484128 0.987625 0.981611 Li\n0.888887 0.379444 0.243119 Fe\n0.813229 0.873536 0.243687 Fe\n0.629887 0.649626 0.753919 Fe\n0.384558 0.853387 0.243926 Fe\n0.232342 0.244926 0.457289 Fe\n0.124430 0.109297 0.756375 Fe\n0.996314 0.994373 0.001101 P\n0.479108 0.379161 0.255561 P\n0.619834 0.237324 0.747126 P\n0.250782 0.762734 0.508842 P\n0.126063 0.509820 0.749794 P\n0.973517 0.218851 0.075321 O\n0.951524 0.156643 0.328334 O\n0.867356 0.601028 0.176338 O\n0.914658 0.612754 0.715428 O\n0.691787 0.474854 0.378916 O\n0.557596 0.268524 0.128744 O\n0.528839 0.825347 0.106466 O\n0.667933 0.920856 0.384269 O\n0.802444 0.106725 0.720172 O\n0.760805 0.891802 0.911309 O\n0.703799 0.446208 0.866545 O\n0.370929 0.218302 0.302588 O\n0.332939 0.542176 0.213972 O\n0.522704 0.310371 0.611365 O\n0.491396 0.751241 0.590607 O\n0.246228 0.898602 0.410544 O\n0.088676 0.866499 0.101618 O\n0.446638 0.128553 0.781753 O\n0.330665 0.646377 0.775176 O\n0.155300 0.533756 0.429554 O\n0.098916 0.860946 0.593591 O\n0.094300 0.305237 0.620986 O\n0.161352 0.420713 0.875301 O\n0.150004 0.998482 0.912579 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.5441087924007313,
"density_atomic": 0.09395743430301931,
"volume": 425.7246943440069,
"volume_molar": 6.409435085868963,
"formula_full": "Li5 Fe6 P5 O24",
"formula_reduced": "Li5Fe6P5O24",
"formula_anonymous": "A5B5C6D24",
"energy": -298.15582174,
"energy_per_atom": -7.453895543500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -268.13182174,
"band_gap": 1.4103999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.0065967,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.296000Z",
"spacegroup": 1
},
{
"id": "mp-1097194",
"created_at": "2022-09-04T14:40:41.721426Z",
"structure_string": "Na1 Sr2 Cd1\n1.0\n-6.965216 7.092508 10.037121\n6.965216 -7.092508 10.037121\n6.965216 7.092508 -10.037121\nNa Sr Cd\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.265388 0.265388 Sr\n0.000000 0.734612 0.734612 Sr\n0.000000 0.500000 0.500000 Cd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"Sr",
"Cd"
],
"chemical_system": "Cd-Na-Sr",
"density": 0.2600782152147767,
"density_atomic": 0.00201677020669811,
"volume": 1983.3692439104732,
"volume_molar": 298.603219147091,
"formula_full": "Na1 Sr2 Cd1",
"formula_reduced": "NaSr2Cd",
"formula_anonymous": "ABC2",
"energy": -1.50535984,
"energy_per_atom": -0.37633996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1.50535984,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.7926383,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.255000Z",
"spacegroup": 71
}
]
}