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{
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{
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"updated_at": "2021-11-28T01:34:26.855000Z",
"spacegroup": 122
},
{
"id": "mp-559738",
"created_at": "2022-09-04T14:39:29.898252Z",
"structure_string": "Sb8 S8 N8 Cl40\n1.0\n-7.740358 7.740358 8.300482\n7.740358 -7.740358 8.300482\n7.740358 7.740358 -8.300482\nSb S N Cl\n8 8 8 40\ndirect\n0.914969 0.625000 0.789969 Sb\n0.395026 0.125000 0.770026 Sb\n0.375000 0.604974 0.729974 Sb\n0.875000 0.645026 0.270026 Sb\n0.835031 0.125000 0.210031 Sb\n0.354974 0.625000 0.229974 Sb\n0.375000 0.164969 0.289969 Sb\n0.875000 0.085031 0.710031 Sb\n0.937017 0.849727 0.568119 S\n0.150273 0.718392 0.087289 S\n0.118897 0.531608 0.931881 S\n0.812983 0.881103 0.412711 S\n0.631103 0.062983 0.912711 S\n0.281608 0.368897 0.431881 S\n0.468392 0.400273 0.587289 S\n0.599727 0.187017 0.068119 S\n0.687126 0.125000 0.062126 N\n0.062874 0.625000 0.937874 N\n0.875000 0.793772 0.418772 N\n0.375000 0.312874 0.437874 N\n0.543772 0.125000 0.918772 N\n0.375000 0.456228 0.581228 N\n0.206228 0.625000 0.081228 N\n0.875000 0.937126 0.562126 N\n0.976538 0.630240 0.442974 Cl\n0.242947 0.125000 0.617947 Cl\n0.187267 0.533565 0.557026 Cl\n0.267707 0.941675 0.731629 Cl\n0.968405 0.284900 0.219029 Cl\n0.286078 0.460046 0.768371 Cl\n0.466435 0.023462 0.653702 Cl\n0.250624 0.031595 0.316494 Cl\n0.781595 0.500624 0.816494 Cl\n0.008746 0.040583 0.833765 Cl\n0.762504 0.625000 0.637504 Cl\n0.691675 0.517707 0.231629 Cl\n0.210046 0.536078 0.268371 Cl\n0.375000 0.757053 0.882053 Cl\n0.875000 0.237496 0.862496 Cl\n0.825019 0.991254 0.031837 Cl\n0.507053 0.625000 0.382053 Cl\n0.684129 0.965100 0.183506 Cl\n0.741254 0.075019 0.531837 Cl\n0.790583 0.258746 0.333765 Cl\n0.369760 0.812733 0.346298 Cl\n0.482293 0.713922 0.173968 Cl\n0.058325 0.789954 0.326032 Cl\n0.773462 0.716435 0.153702 Cl\n0.463922 0.732293 0.673968 Cl\n0.499376 0.315871 0.280971 Cl\n0.924981 0.456818 0.666235 Cl\n0.034900 0.218405 0.719029 Cl\n0.715100 0.934129 0.683506 Cl\n0.375000 0.012504 0.137504 Cl\n0.539954 0.308325 0.826032 Cl\n0.065871 0.749376 0.780971 Cl\n0.380240 0.226538 0.942974 Cl\n0.543182 0.209417 0.468163 Cl\n0.875000 0.492947 0.117947 Cl\n0.206818 0.174981 0.166235 Cl\n0.987496 0.125000 0.362496 Cl\n0.959417 0.793182 0.968163 Cl\n0.283565 0.437267 0.057026 Cl\n0.562733 0.619760 0.846298 Cl\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Sb",
"S",
"N",
"Cl"
],
"chemical_system": "Cl-N-S-Sb",
"density": 2.3045943450096016,
"density_atomic": 0.03217322343596787,
"volume": 1989.2318258807593,
"volume_molar": 18.717865718321477,
"formula_full": "Sb8 S8 N8 Cl40",
"formula_reduced": "SbSNCl5",
"formula_anonymous": "ABCD5",
"energy": -257.63326786,
"energy_per_atom": -4.0255198103125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -230.18526786,
"band_gap": 1.7869,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0022097,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.783000Z",
"spacegroup": 122
},
{
"id": "mp-695243",
"created_at": "2022-09-04T14:39:29.897436Z",
"structure_string": "Na4 Sr2 La4 Ti10 O30\n1.0\n2.765280 19.732726 0.000000\n-2.765280 19.732726 0.000000\n0.000000 0.755279 5.471905\nNa Sr La Ti O\n4 2 4 10 30\ndirect\n0.748799 0.051595 0.598708 Na\n0.152586 0.447469 0.198540 Na\n0.552531 0.847414 0.801460 Na\n0.948405 0.251201 0.401292 Na\n0.350091 0.649909 0.000000 Sr\n0.851679 0.148321 0.500000 Sr\n0.054225 0.346706 0.307861 La\n0.449457 0.752154 0.903477 La\n0.247846 0.550543 0.096523 La\n0.653294 0.945775 0.692139 La\n0.003766 0.298357 0.854619 Ti\n0.399488 0.702899 0.452011 Ti\n0.799377 0.099663 0.049500 Ti\n0.202774 0.497756 0.646701 Ti\n0.605417 0.895903 0.253828 Ti\n0.701643 0.996234 0.145381 Ti\n0.104097 0.394583 0.746172 Ti\n0.502244 0.797226 0.353299 Ti\n0.900337 0.200623 0.950500 Ti\n0.297101 0.600512 0.547989 Ti\n0.036738 0.869551 0.785693 O\n0.385388 0.614612 0.500000 O\n0.423021 0.286842 0.369572 O\n0.073130 0.830656 0.279323 O\n0.797456 0.000544 0.101604 O\n0.312874 0.175748 0.037231 O\n0.824252 0.687126 0.962769 O\n0.473495 0.233116 0.876792 O\n0.005394 0.394706 0.794133 O\n0.202046 0.397193 0.701996 O\n0.713158 0.576979 0.630428 O\n0.367463 0.123614 0.530566 O\n0.226433 0.083560 0.566107 O\n0.876386 0.632537 0.469434 O\n0.406544 0.794013 0.393520 O\n0.602807 0.797954 0.298004 O\n0.130449 0.963262 0.214307 O\n0.766884 0.526505 0.123208 O\n0.629801 0.479735 0.168323 O\n0.276324 0.033349 0.071343 O\n0.817897 0.182103 0.000000 O\n0.999456 0.202544 0.898396 O\n0.520265 0.370199 0.831677 O\n0.169344 0.926870 0.720677 O\n0.666234 0.443006 0.681628 O\n0.205987 0.593456 0.606480 O\n0.916440 0.773567 0.433893 O\n0.556994 0.333766 0.318372 O\n0.605294 0.994606 0.205867 O\n0.966651 0.723676 0.928657 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Na",
"Sr",
"La",
"Ti",
"O"
],
"chemical_system": "La-Na-O-Sr-Ti",
"density": 4.953744338506877,
"density_atomic": 0.08372887611518585,
"volume": 597.1655457457111,
"volume_molar": 7.192429947005784,
"formula_full": "Na4 Sr2 La4 Ti10 O30",
"formula_reduced": "Na2SrLa2Ti5O15",
"formula_anonymous": "AB2C2D5E15",
"energy": -428.41853563,
"energy_per_atom": -8.5683707126,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -407.80853563,
"band_gap": 1.8584000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029358,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.271000Z",
"spacegroup": 5
}
]
}