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{
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"structure_string": "K8 In8 S16\n1.0\n5.600282 5.601285 0.000000\n-5.600282 5.601285 0.000000\n0.000000 2.807620 14.985780\nK In S\n8 8 16\ndirect\n0.153736 0.778002 0.883815 K\n0.221998 0.846264 0.616185 K\n0.846264 0.221998 0.116185 K\n0.778002 0.153736 0.383815 K\n0.221470 0.344846 0.617630 K\n0.655154 0.778530 0.882370 K\n0.778530 0.655154 0.382370 K\n0.344846 0.221470 0.117630 K\n0.911811 0.288821 0.844214 In\n0.711179 0.088189 0.655786 In\n0.088189 0.711179 0.155786 In\n0.288821 0.911811 0.344214 In\n0.711068 0.584242 0.655346 In\n0.415758 0.288932 0.844654 In\n0.288932 0.415758 0.344654 In\n0.584242 0.711068 0.155346 In\n0.946758 0.053242 0.750000 S\n0.053242 0.946758 0.250000 S\n0.428602 0.571398 0.750000 S\n0.571398 0.428602 0.250000 S\n0.138598 0.265691 0.944022 S\n0.734309 0.861402 0.555978 S\n0.861402 0.734309 0.055978 S\n0.265691 0.138598 0.444022 S\n0.946960 0.571268 0.749424 S\n0.428732 0.053040 0.750576 S\n0.053040 0.428732 0.250576 S\n0.571268 0.946960 0.249424 S\n0.735767 0.361320 0.554007 S\n0.638680 0.264233 0.945993 S\n0.264233 0.638680 0.445993 S\n0.361320 0.735767 0.054007 S\n",
"nsites": 32,
"nelements": 3,
"elements": [
"K",
"In",
"S"
],
"chemical_system": "In-K-S",
"density": 3.080923329797001,
"density_atomic": 0.03403635644212669,
"volume": 940.1711388941062,
"volume_molar": 17.69325917784318,
"formula_full": "K8 In8 S16",
"formula_reduced": "KInS2",
"formula_anonymous": "ABC2",
"energy": -135.17565259,
"energy_per_atom": -4.2242391434375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.12765259,
"band_gap": 1.9107,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032536,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.384000Z",
"spacegroup": 15
},
{
"id": "mp-1245645",
"created_at": "2022-09-04T14:41:51.619272Z",
"structure_string": "Na2 Ca2 N2\n1.0\n3.827225 0.000000 0.000000\n-1.913613 3.314523 0.000000\n0.000000 0.000000 10.025210\nNa Ca N\n2 2 2\ndirect\n0.666668 0.333335 0.726021 Na\n0.333332 0.666665 0.226021 Na\n0.000000 0.000000 0.520018 Ca\n0.000000 0.000000 0.020018 Ca\n0.333332 0.666664 0.598601 N\n0.666668 0.333336 0.098601 N\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Na",
"Ca",
"N"
],
"chemical_system": "Ca-N-Na",
"density": 2.0127559797450063,
"density_atomic": 0.047179435458883756,
"volume": 127.17405245827749,
"volume_molar": 12.764334082056186,
"formula_full": "Na2 Ca2 N2",
"formula_reduced": "NaCaN",
"formula_anonymous": "ABC",
"energy": -25.345365370000003,
"energy_per_atom": -4.224227561666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.62336537,
"band_gap": 0.393,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003129,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.887000Z",
"spacegroup": 186
}
]
}