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{
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{
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{
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{
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{
"id": "mp-1025500",
"created_at": "2022-09-04T14:40:16.198402Z",
"structure_string": "Zn1 Cu2 Sn1 S4\n1.0\n-2.725961 2.725961 5.474678\n2.725961 -2.725961 5.474678\n2.725961 2.725961 -5.474678\nZn Cu Sn S\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Zn\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 0.000000 Sn\n0.891221 0.375719 0.000000 S\n0.375719 0.891221 0.000000 S\n0.108779 0.108779 0.484498 S\n0.624281 0.624281 0.515502 S\n",
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{
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"structure_string": "Sr14 Pt2 N12\n1.0\n0.000000 -6.742911 0.000000\n-6.277592 -3.371455 -6.546482\n6.277592 -3.371455 -6.546482\nSr Pt N\n14 2 12\ndirect\n0.269469 0.953815 0.046185 Sr\n0.730531 0.046185 0.953815 Sr\n0.230531 0.453815 0.546185 Sr\n0.769469 0.546185 0.453815 Sr\n0.770150 0.150872 0.586782 Sr\n0.492196 0.586782 0.150872 Sr\n0.729850 0.913218 0.349128 Sr\n0.007804 0.349128 0.913218 Sr\n0.229850 0.849128 0.413218 Sr\n0.507804 0.413218 0.849128 Sr\n0.270150 0.086782 0.650872 Sr\n0.992196 0.650872 0.086782 Sr\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.750000 0.250000 0.250000 Pt\n0.250000 0.750000 0.750000 Pt\n0.990380 0.078214 0.314328 N\n0.617077 0.314328 0.078214 N\n0.509620 0.185672 0.421786 N\n0.882923 0.421786 0.185672 N\n0.009620 0.921786 0.685672 N\n0.382923 0.685672 0.921786 N\n0.490380 0.814328 0.578214 N\n0.117077 0.578214 0.814328 N\n0.898981 0.355205 0.644795 N\n0.101019 0.644795 0.355205 N\n0.601019 0.855205 0.144795 N\n0.398981 0.144795 0.855205 N\n",
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{
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{
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{
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{
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"created_at": "2022-09-04T14:40:15.813023Z",
"structure_string": "Si4 O8\n1.0\n4.874642 -0.758159 0.078986\n-1.329407 6.432385 -2.909550\n0.514067 -1.019390 6.910833\nSi O\n4 8\ndirect\n0.896254 0.422597 0.949073 Si\n0.044486 0.959175 0.200835 Si\n0.310021 0.136324 0.889097 Si\n0.556556 0.130204 0.503097 Si\n0.390478 0.982128 0.622861 O\n0.027386 0.700840 0.135047 O\n0.110161 0.970037 0.972996 O\n0.306179 0.162041 0.400097 O\n0.145722 0.305679 0.903338 O\n0.620825 0.300472 0.044524 O\n0.738746 0.999258 0.291902 O\n0.776233 0.376747 0.710386 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 2.0335811594861832,
"density_atomic": 0.06114664892596871,
"volume": 196.24951180118808,
"volume_molar": 9.848684867900298,
"formula_full": "Si4 O8",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -99.77266053999998,
"energy_per_atom": -8.314388378333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.27666054,
"band_gap": 5.6607,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002014,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.065000Z",
"spacegroup": 1
},
{
"id": "mp-740718",
"created_at": "2022-09-04T14:40:15.821437Z",
"structure_string": "Al8 H48 N16 Cl24\n1.0\n6.586838 0.000000 0.000000\n0.000000 11.505036 0.000000\n0.000000 0.000000 18.326803\nAl H N Cl\n8 48 16 24\ndirect\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.054905 0.760174 0.250000 Al\n0.445095 0.260174 0.250000 Al\n0.945095 0.239826 0.750000 Al\n0.554905 0.739826 0.750000 Al\n0.794977 0.581768 0.387560 H\n0.705023 0.081768 0.112440 H\n0.205023 0.418232 0.887560 H\n0.294977 0.918232 0.612440 H\n0.205023 0.418232 0.612440 H\n0.294977 0.918232 0.887560 H\n0.794977 0.581768 0.112440 H\n0.705023 0.081768 0.387560 H\n0.827902 0.688309 0.445088 H\n0.672098 0.188309 0.054912 H\n0.172098 0.311691 0.945088 H\n0.327902 0.811691 0.554912 H\n0.172098 0.311691 0.554912 H\n0.327902 0.811691 0.945088 H\n0.827902 0.688309 0.054912 H\n0.672098 0.188309 0.445088 H\n0.649124 0.590615 0.459993 H\n0.850876 0.090615 0.040007 H\n0.350876 0.409385 0.959993 H\n0.149124 0.909385 0.540007 H\n0.350876 0.409385 0.540007 H\n0.149124 0.909385 0.959993 H\n0.649124 0.590615 0.040007 H\n0.850876 0.090615 0.459993 H\n0.854391 0.545984 0.626425 H\n0.645609 0.045984 0.873575 H\n0.145609 0.454016 0.126425 H\n0.354391 0.954016 0.373575 H\n0.145609 0.454016 0.373575 H\n0.354391 0.954016 0.126425 H\n0.854391 0.545984 0.873575 H\n0.645609 0.045984 0.626425 H\n0.869312 0.670339 0.582863 H\n0.630688 0.170339 0.917137 H\n0.130688 0.329661 0.082863 H\n0.369312 0.829661 0.417137 H\n0.130688 0.329661 0.417137 H\n0.369312 0.829661 0.082863 H\n0.869312 0.670339 0.917137 H\n0.630688 0.170339 0.582863 H\n0.072964 0.614201 0.620168 H\n0.427036 0.114201 0.879832 H\n0.927036 0.385799 0.120168 H\n0.572964 0.885799 0.379832 H\n0.927036 0.385799 0.379832 H\n0.572964 0.885799 0.120168 H\n0.072964 0.614201 0.879832 H\n0.427036 0.114201 0.620168 H\n0.297043 0.899135 0.557438 N\n0.202957 0.399135 0.942562 N\n0.702957 0.100865 0.057438 N\n0.797043 0.600865 0.442562 N\n0.702957 0.100865 0.442562 N\n0.797043 0.600865 0.057438 N\n0.297043 0.899135 0.942562 N\n0.202957 0.399135 0.557438 N\n0.943506 0.593023 0.591484 N\n0.556494 0.093023 0.908516 N\n0.056494 0.406977 0.091484 N\n0.443506 0.906977 0.408516 N\n0.056494 0.406977 0.408516 N\n0.443506 0.906977 0.091484 N\n0.943506 0.593023 0.908516 N\n0.556494 0.093023 0.591484 N\n0.266035 0.626227 0.468205 Cl\n0.233965 0.126227 0.031795 Cl\n0.733965 0.373773 0.968205 Cl\n0.766035 0.873773 0.531795 Cl\n0.733965 0.373773 0.531795 Cl\n0.766035 0.873773 0.968205 Cl\n0.266035 0.626227 0.031795 Cl\n0.233965 0.126227 0.468205 Cl\n0.951734 0.854677 0.345426 Cl\n0.548266 0.354677 0.154574 Cl\n0.048266 0.145323 0.845426 Cl\n0.451734 0.645323 0.654574 Cl\n0.048266 0.145323 0.654574 Cl\n0.451734 0.645323 0.845426 Cl\n0.951734 0.854677 0.154574 Cl\n0.548266 0.354677 0.345426 Cl\n0.921528 0.587545 0.250000 Cl\n0.578472 0.087545 0.250000 Cl\n0.078472 0.412455 0.750000 Cl\n0.421528 0.912455 0.750000 Cl\n0.120305 0.246080 0.250000 Cl\n0.379695 0.746080 0.250000 Cl\n0.879695 0.753920 0.750000 Cl\n0.620305 0.253920 0.750000 Cl\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Al",
"H",
"N",
"Cl"
],
"chemical_system": "Al-Cl-H-N",
"density": 1.6012050743773096,
"density_atomic": 0.06912251911243614,
"volume": 1388.838271994173,
"volume_molar": 8.712270382108413,
"formula_full": "Al8 H48 N16 Cl24",
"formula_reduced": "AlH6N2Cl3",
"formula_anonymous": "AB2C3D6",
"energy": -474.57169391,
"energy_per_atom": -4.943455144895833,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -454.05969391,
"band_gap": 5.0498,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001096,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.517000Z",
"spacegroup": 62
}
]
}