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{
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{
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{
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"structure_string": "Mn8 Cd12 Ge12 O48\n1.0\n-6.265662 6.265662 6.265662\n6.265662 -6.265662 6.265662\n6.265662 6.265662 -6.265662\nMn Cd Ge O\n8 12 12 48\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.250000 0.375000 0.125000 Cd\n0.750000 0.625000 0.875000 Cd\n0.750000 0.125000 0.375000 Cd\n0.125000 0.250000 0.375000 Cd\n0.375000 0.750000 0.125000 Cd\n0.250000 0.875000 0.625000 Cd\n0.875000 0.750000 0.625000 Cd\n0.625000 0.250000 0.875000 Cd\n0.375000 0.125000 0.250000 Cd\n0.625000 0.875000 0.750000 Cd\n0.125000 0.375000 0.750000 Cd\n0.875000 0.625000 0.250000 Cd\n0.250000 0.625000 0.375000 Ge\n0.750000 0.375000 0.625000 Ge\n0.750000 0.875000 0.125000 Ge\n0.375000 0.250000 0.625000 Ge\n0.625000 0.750000 0.375000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.750000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.875000 0.125000 0.750000 Ge\n0.125000 0.875000 0.250000 Ge\n0.483055 0.378757 0.297928 O\n0.516945 0.621243 0.702072 O\n0.580829 0.185127 0.202072 O\n0.919171 0.121243 0.604298 O\n0.297928 0.483055 0.378757 O\n0.314873 0.919171 0.297928 O\n0.419171 0.814873 0.797928 O\n0.080829 0.878757 0.395702 O\n0.702072 0.516945 0.621243 O\n0.685127 0.080829 0.702072 O\n0.016945 0.314873 0.895702 O\n0.202072 0.580829 0.185127 O\n0.121243 0.016945 0.202072 O\n0.983055 0.685127 0.104298 O\n0.797928 0.419171 0.814873 O\n0.878757 0.983055 0.797928 O\n0.604298 0.919171 0.121243 O\n0.185127 0.483055 0.604298 O\n0.395702 0.080829 0.878757 O\n0.814873 0.516945 0.395702 O\n0.895702 0.016945 0.314873 O\n0.378757 0.580829 0.895702 O\n0.104298 0.983055 0.685127 O\n0.621243 0.419171 0.104298 O\n0.378757 0.297928 0.483055 O\n0.580829 0.895702 0.378757 O\n0.621243 0.702072 0.516945 O\n0.419171 0.104298 0.621243 O\n0.121243 0.604298 0.919171 O\n0.016945 0.202072 0.121243 O\n0.878757 0.395702 0.080829 O\n0.983055 0.797928 0.878757 O\n0.314873 0.895702 0.016945 O\n0.919171 0.297928 0.314873 O\n0.685127 0.104298 0.983055 O\n0.080829 0.702072 0.685127 O\n0.185127 0.202072 0.580829 O\n0.483055 0.604298 0.185127 O\n0.814873 0.797928 0.419171 O\n0.516945 0.395702 0.814873 O\n0.297928 0.314873 0.919171 O\n0.702072 0.685127 0.080829 O\n0.202072 0.121243 0.016945 O\n0.797928 0.878757 0.983055 O\n0.895702 0.378757 0.580829 O\n0.104298 0.621243 0.419171 O\n0.604298 0.185127 0.483055 O\n0.395702 0.814873 0.516945 O\n",
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"formula_full": "Mn8 Cd12 Ge12 O48",
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{
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"structure_string": "Ba1 P2 Ir2\n1.0\n-1.995365 1.995365 6.396127\n1.995365 -1.995365 6.396127\n1.995365 1.995365 -6.396127\nBa P Ir\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.648623 0.648623 0.000000 P\n0.351377 0.351377 0.000000 P\n0.250000 0.750000 0.500000 Ir\n0.750000 0.250000 0.500000 Ir\n",
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{
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"structure_string": "Ho1 Cu4 Au1\n1.0\n0.000000 3.569416 3.569416\n3.569416 0.000000 3.569416\n3.569416 3.569416 0.000000\nHo Cu Au\n1 4 1\ndirect\n0.250000 0.250000 0.250000 Ho\n0.625809 0.625809 0.625809 Cu\n0.625809 0.625809 0.122572 Cu\n0.625809 0.122572 0.625809 Cu\n0.122572 0.625809 0.625809 Cu\n0.000000 0.000000 0.000000 Au\n",
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{
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"structure_string": "V4 Sb4 O16\n1.0\n5.368934 0.002685 -1.759454\n2.550137 4.569525 2.130001\n2.816124 -4.570200 7.407208\nV Sb O\n4 4 16\ndirect\n0.496448 0.496448 0.503725 V\n0.871391 0.871390 0.628574 V\n0.996452 0.996452 0.003693 V\n0.371400 0.371402 0.128460 V\n0.753338 0.753337 0.246636 Sb\n0.253352 0.253352 0.746660 Sb\n0.628415 0.628416 0.871642 Sb\n0.128393 0.128394 0.371650 Sb\n0.648778 0.648776 0.653944 O\n0.148749 0.148747 0.153967 O\n0.175225 0.569563 0.627602 O\n0.675206 0.069567 0.127623 O\n0.069565 0.675210 0.127622 O\n0.569562 0.175227 0.627602 O\n0.845794 0.845792 0.851213 O\n0.345788 0.345787 0.351211 O\n0.598580 0.598579 0.093008 O\n0.098560 0.098559 0.592992 O\n0.819260 0.436260 0.372280 O\n0.319245 0.936249 0.872270 O\n0.936250 0.319242 0.872272 O\n0.436260 0.819258 0.372280 O\n0.406992 0.406992 0.901563 O\n0.906994 0.906993 0.401516 O\n",
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{
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{
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{
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"energy_uncorrected": -56.29676166,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012975,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:08.892000Z",
"spacegroup": 194
},
{
"id": "mp-752457",
"created_at": "2022-09-04T14:48:15.536530Z",
"structure_string": "Mn6 O10 F2\n1.0\n5.431104 0.000000 0.000000\n1.507898 5.255351 0.000000\n2.045675 1.489021 6.516338\nMn O F\n6 10 2\ndirect\n0.348415 0.332548 0.160005 Mn\n0.642689 0.692678 0.332061 Mn\n0.357311 0.307322 0.667939 Mn\n0.651585 0.667452 0.839995 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.358071 0.982054 0.330181 O\n0.106092 0.099095 0.703717 O\n0.432032 0.439169 0.371472 O\n0.765963 0.767396 0.037608 O\n0.893908 0.900905 0.296283 O\n0.234037 0.232604 0.962392 O\n0.567968 0.560831 0.628528 O\n0.641929 0.017946 0.669819 O\n0.305751 0.690645 0.002001 O\n0.694249 0.309355 0.997999 O\n0.032749 0.613382 0.677622 F\n0.967251 0.386618 0.322378 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.710599018828909,
"density_atomic": 0.09677853766319212,
"volume": 185.99165098612517,
"volume_molar": 6.22259945790688,
"formula_full": "Mn6 O10 F2",
"formula_reduced": "Mn3O5F",
"formula_anonymous": "AB3C5",
"energy": -143.3895117,
"energy_per_atom": -7.966083983333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.5875117,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:44.123000Z",
"spacegroup": 2
}
]
}