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"structure_string": "Zn4 Cr2 W2 O12\n1.0\n5.248933 -0.001365 0.006037\n-0.001368 5.286518 -0.003602\n0.032825 -0.005246 7.711310\nZn Cr W O\n4 2 2 12\ndirect\n0.008836 0.028928 0.250236 Zn\n0.490712 0.528585 0.249613 Zn\n0.991174 0.971071 0.749761 Zn\n0.509283 0.471433 0.750382 Zn\n0.499928 0.999933 0.999968 Cr\n0.000118 0.499979 0.500093 Cr\n0.000010 0.500013 0.999979 W\n0.499964 0.999989 0.500015 W\n0.672992 0.323524 0.431630 O\n0.826028 0.823174 0.067633 O\n0.326989 0.676485 0.568344 O\n0.173973 0.176838 0.932374 O\n0.177423 0.172855 0.560668 O\n0.323235 0.672693 0.939399 O\n0.822571 0.827169 0.439311 O\n0.676766 0.327320 0.060609 O\n0.114508 0.415003 0.249398 O\n0.384892 0.914675 0.250604 O\n0.615112 0.085336 0.749393 O\n0.885488 0.584998 0.750589 O\n",
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{
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"structure_string": "Si41\n1.0\n-6.245230 6.245230 6.245230\n6.245230 -6.245230 6.245230\n6.245230 6.245230 -6.245230\nSi\n41\ndirect\n0.786567 0.391799 0.132608 Si\n0.394768 0.740808 0.608201 Si\n0.653960 0.867392 0.259192 Si\n0.653960 0.259192 0.867392 Si\n0.786567 0.132608 0.391799 Si\n0.394768 0.608201 0.740808 Si\n0.259192 0.653960 0.867392 Si\n0.132608 0.786567 0.391799 Si\n0.608201 0.394768 0.740808 Si\n0.391799 0.786567 0.132608 Si\n0.740808 0.394768 0.608201 Si\n0.867392 0.653960 0.259192 Si\n0.740808 0.608201 0.394768 Si\n0.867392 0.259192 0.653960 Si\n0.391799 0.132608 0.786567 Si\n0.608201 0.740808 0.394768 Si\n0.259192 0.867392 0.653960 Si\n0.132608 0.391799 0.786567 Si\n0.213433 0.346040 0.605232 Si\n0.605232 0.213433 0.346040 Si\n0.346040 0.605232 0.213433 Si\n0.346040 0.213433 0.605232 Si\n0.213433 0.605232 0.346040 Si\n0.605232 0.346040 0.213433 Si\n0.000000 0.000000 0.217376 Si\n0.000000 0.217376 0.000000 Si\n0.782624 0.782624 0.782624 Si\n0.217376 0.000000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.000000 0.359283 0.223216 Si\n0.640717 0.863933 0.640717 Si\n0.776784 0.776784 0.136067 Si\n0.776784 0.136067 0.776784 Si\n0.000000 0.223216 0.359283 Si\n0.640717 0.640717 0.863933 Si\n0.136067 0.776784 0.776784 Si\n0.223216 0.000000 0.359283 Si\n0.359283 0.000000 0.223216 Si\n0.863933 0.640717 0.640717 Si\n0.359283 0.223216 0.000000 Si\n0.223216 0.359283 0.000000 Si\n",
"nsites": 41,
"nelements": 1,
"elements": [
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],
"chemical_system": "Si",
"density": 1.9625006580513351,
"density_atomic": 0.04208027348084233,
"volume": 974.3282685333749,
"volume_molar": 14.311077998914786,
"formula_full": "Si41",
"formula_reduced": "Si",
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.94220064,
"band_gap": 1.1141000000000003,
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"is_magnetic": false,
"total_magnetization": 0.0033333,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.162000Z",
"spacegroup": 217
},
{
"id": "mp-758474",
"created_at": "2022-09-04T14:44:28.840669Z",
"structure_string": "Li4 V3 O4 F8\n1.0\n5.681021 0.000000 0.000000\n-0.554058 5.738542 0.000000\n-1.154245 -1.031498 6.362512\nLi V O F\n4 3 4 8\ndirect\n0.879851 0.680319 0.463935 Li\n0.689037 0.399243 0.839340 Li\n0.402149 0.860642 0.668273 Li\n0.157521 0.366879 0.610880 Li\n0.600467 0.133853 0.330852 V\n0.313584 0.591614 0.131099 V\n0.004868 0.014998 0.991670 V\n0.866166 0.081674 0.246048 O\n0.543521 0.424700 0.208386 O\n0.334022 0.931219 0.137695 O\n0.113557 0.301593 0.989584 O\n0.932740 0.677811 0.010885 F\n0.819673 0.382777 0.578421 F\n0.613136 0.841163 0.459794 F\n0.386915 0.189129 0.532306 F\n0.682440 0.049520 0.853470 F\n0.179866 0.597024 0.390015 F\n0.404746 0.581998 0.841198 F\n0.075740 0.893844 0.716151 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
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"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.174797451724588,
"density_atomic": 0.09160032768534156,
"volume": 207.4228387617493,
"volume_molar": 6.574365957168623,
"formula_full": "Li4 V3 O4 F8",
"formula_reduced": "Li4V3(OF2)4",
"formula_anonymous": "A3B4C4D8",
"energy": -125.13946964,
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"energy_uncorrected": -113.59546964,
"band_gap": 1.384,
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"total_magnetization": 3.0000203,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.706000Z",
"spacegroup": 1
}
]
}