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{
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"results": [
{
"id": "mp-560523",
"created_at": "2022-09-04T14:43:18.715367Z",
"structure_string": "La6 Si4 S16 Br2\n1.0\n3.943550 7.979864 0.000000\n-3.943550 7.979864 0.000000\n0.000000 1.406149 10.957389\nLa Si S Br\n6 4 16 2\ndirect\n0.074429 0.313982 0.816770 La\n0.392761 0.607239 0.750000 La\n0.313982 0.074429 0.316770 La\n0.607239 0.392761 0.250000 La\n0.925571 0.686018 0.183230 La\n0.686018 0.925571 0.683230 La\n0.626277 0.693790 0.969796 Si\n0.306210 0.373723 0.530204 Si\n0.693790 0.626277 0.469796 Si\n0.373723 0.306210 0.030204 Si\n0.743841 0.554396 0.658640 S\n0.145627 0.289615 0.084944 S\n0.891329 0.400971 0.355197 S\n0.279500 0.586726 0.048067 S\n0.289615 0.145627 0.584944 S\n0.445604 0.256159 0.841360 S\n0.720500 0.413274 0.951933 S\n0.413274 0.720500 0.451933 S\n0.400971 0.891329 0.855197 S\n0.854373 0.710385 0.915056 S\n0.710385 0.854373 0.415056 S\n0.554396 0.743841 0.158640 S\n0.586726 0.279500 0.548067 S\n0.256159 0.445604 0.341360 S\n0.599029 0.108671 0.144803 S\n0.108671 0.599029 0.644803 S\n0.005205 0.994795 0.250000 Br\n0.994795 0.005205 0.750000 Br\n",
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"formula_full": "La6 Si4 S16 Br2",
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"spacegroup": 15
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{
"id": "mp-1189144",
"created_at": "2022-09-04T14:43:18.737908Z",
"structure_string": "Zr4 Si8 Ni6\n1.0\n2.597119 -6.885616 0.000000\n2.597119 6.885616 0.000000\n0.000000 0.000000 6.903899\nZr Si Ni\n4 8 6\ndirect\n0.104437 0.895563 0.598397 Zr\n0.895563 0.104437 0.401603 Zr\n0.395563 0.604437 0.098397 Zr\n0.604437 0.395563 0.901603 Zr\n0.811523 0.688477 0.250000 Si\n0.688477 0.811523 0.750000 Si\n0.188477 0.311523 0.750000 Si\n0.311523 0.188477 0.250000 Si\n0.182465 0.817535 0.976872 Si\n0.817535 0.182465 0.023128 Si\n0.317535 0.682465 0.476872 Si\n0.682465 0.317535 0.523128 Si\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.977101 0.522899 0.250000 Ni\n0.522899 0.977101 0.750000 Ni\n0.022899 0.477101 0.750000 Ni\n0.477101 0.022899 0.250000 Ni\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Ni-Si-Zr",
"density": 6.333171164039923,
"density_atomic": 0.07289763378141453,
"volume": 246.9215949309613,
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"formula_full": "Zr4 Si8 Ni6",
"formula_reduced": "Zr2Si4Ni3",
"formula_anonymous": "A2B3C4",
"energy": -125.97669158,
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"spacegroup": 64
},
{
"id": "mp-556107",
"created_at": "2022-09-04T14:43:18.746989Z",
"structure_string": "Nd12 Nb10 S32\n1.0\n2.885486 -8.420864 0.000000\n2.885486 8.420864 0.000000\n0.000000 0.000000 22.948170\nNd Nb S\n12 10 32\ndirect\n0.930301 0.930301 0.670780 Nd\n0.289103 0.621877 0.673622 Nd\n0.131001 0.796119 0.172686 Nd\n0.621877 0.289103 0.326378 Nd\n0.796119 0.131001 0.172686 Nd\n0.796119 0.131001 0.827314 Nd\n0.131001 0.796119 0.827314 Nd\n0.930301 0.930301 0.329220 Nd\n0.289103 0.621877 0.326378 Nd\n0.621877 0.289103 0.673622 Nd\n0.438799 0.438799 0.173723 Nd\n0.438799 0.438799 0.826277 Nd\n0.473569 0.272055 0.500000 Nb\n0.272055 0.473569 0.500000 Nb\n0.074198 0.676121 0.500000 Nb\n0.426743 0.627747 0.000000 Nb\n0.867559 0.867559 0.500000 Nb\n0.833935 0.231790 0.000000 Nb\n0.627747 0.426743 0.000000 Nb\n0.025944 0.025944 0.000000 Nb\n0.231790 0.833935 0.000000 Nb\n0.676121 0.074198 0.500000 Nb\n0.442255 0.442255 0.299751 S\n0.119632 0.786384 0.299231 S\n0.203659 0.203659 0.432584 S\n0.004645 0.409197 0.431306 S\n0.623729 0.290913 0.200712 S\n0.786384 0.119633 0.700769 S\n0.947093 0.947093 0.201591 S\n0.291843 0.096844 0.070160 S\n0.004645 0.409197 0.568694 S\n0.290913 0.623729 0.200712 S\n0.497150 0.898262 0.931408 S\n0.807531 0.606863 0.570208 S\n0.291843 0.096844 0.929840 S\n0.786384 0.119633 0.299231 S\n0.807531 0.606863 0.429792 S\n0.497150 0.898262 0.068592 S\n0.606863 0.807531 0.429792 S\n0.119632 0.786384 0.700769 S\n0.442255 0.442255 0.700249 S\n0.096844 0.291843 0.929840 S\n0.623729 0.290913 0.799288 S\n0.694368 0.694368 0.067935 S\n0.290913 0.623729 0.799288 S\n0.606863 0.807531 0.570208 S\n0.898262 0.497150 0.068592 S\n0.203659 0.203659 0.567416 S\n0.947093 0.947093 0.798409 S\n0.898262 0.497150 0.931408 S\n0.096844 0.291843 0.070160 S\n0.409197 0.004645 0.568694 S\n0.409197 0.004645 0.431306 S\n0.694368 0.694368 0.932065 S\n",
"nsites": 54,
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"elements": [
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],
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"density": 5.488534281837733,
"density_atomic": 0.04842170536224928,
"volume": 1115.2023580338353,
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"formula_full": "Nd12 Nb10 S32",
"formula_reduced": "Nd6Nb5S16",
"formula_anonymous": "A5B6C16",
"energy": -397.80658071,
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"total_magnetization": 6.1e-06,
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"updated_at": "2021-11-28T01:36:09.087000Z",
"spacegroup": 38
},
{
"id": "mp-643754",
"created_at": "2022-09-04T14:43:18.782746Z",
"structure_string": "Hg2 H4 N2 Cl2\n1.0\n4.490756 0.000000 0.000000\n0.000000 5.104160 0.000000\n0.000000 0.000000 6.811053\nHg H N Cl\n2 4 2 2\ndirect\n0.000000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.816180 0.369224 0.250000 H\n0.816180 0.630776 0.750000 H\n0.183820 0.630776 0.750000 H\n0.183820 0.369224 0.250000 H\n0.000000 0.247658 0.250000 N\n0.000000 0.752342 0.750000 N\n0.500000 0.723882 0.250000 Cl\n0.500000 0.276118 0.750000 Cl\n",
"nsites": 10,
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"elements": [
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"H",
"N",
"Cl"
],
"chemical_system": "Cl-H-Hg-N",
"density": 5.362096688706002,
"density_atomic": 0.06405337261691309,
"volume": 156.11980433579126,
"volume_molar": 9.401754371337933,
"formula_full": "Hg2 H4 N2 Cl2",
"formula_reduced": "HgH2NCl",
"formula_anonymous": "ABCD2",
"energy": -39.78978752,
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"spacegroup": 51
},
{
"id": "mp-1195697",
"created_at": "2022-09-04T14:43:18.818112Z",
"structure_string": "V4 Ga4 Te8 O32\n1.0\n8.105443 0.000000 0.000000\n0.000000 5.020677 0.000000\n-6.862792 0.000000 16.660433\nV Ga Te O\n4 4 8 32\ndirect\n0.272595 0.220169 0.427593 V\n0.272595 0.279831 0.927593 V\n0.727405 0.779831 0.572407 V\n0.727405 0.720169 0.072407 V\n0.987371 0.740194 0.325164 Ga\n0.987371 0.759806 0.825164 Ga\n0.012629 0.259806 0.674836 Ga\n0.012629 0.240194 0.174836 Ga\n0.671860 0.264289 0.222263 Te\n0.671860 0.235711 0.722263 Te\n0.328140 0.735711 0.777737 Te\n0.328140 0.764289 0.277737 Te\n0.794333 0.156531 0.430602 Te\n0.794333 0.343469 0.930602 Te\n0.205667 0.843469 0.569398 Te\n0.205667 0.656531 0.069398 Te\n0.760941 0.570252 0.286646 O\n0.760941 0.929748 0.786646 O\n0.239059 0.429748 0.713354 O\n0.239059 0.070252 0.213354 O\n0.967388 0.912228 0.422751 O\n0.967388 0.587772 0.922751 O\n0.032612 0.087772 0.577249 O\n0.032612 0.412228 0.077249 O\n0.223113 0.932253 0.360592 O\n0.223113 0.567747 0.860592 O\n0.776887 0.067747 0.639408 O\n0.776887 0.432253 0.139408 O\n0.103268 0.571522 0.250704 O\n0.103268 0.928478 0.750704 O\n0.896732 0.428478 0.749296 O\n0.896732 0.071522 0.249296 O\n0.096087 0.438953 0.401861 O\n0.096087 0.061047 0.901861 O\n0.903913 0.561047 0.598139 O\n0.903913 0.938953 0.098139 O\n0.631957 0.100242 0.320832 O\n0.631957 0.399758 0.820832 O\n0.368043 0.899758 0.679168 O\n0.368043 0.600242 0.179168 O\n0.667541 0.895969 0.468291 O\n0.667541 0.604031 0.968291 O\n0.332459 0.104031 0.531709 O\n0.332459 0.395969 0.031709 O\n0.443552 0.372991 0.418125 O\n0.443552 0.127009 0.918125 O\n0.556448 0.627009 0.581875 O\n0.556448 0.872991 0.081875 O\n",
"nsites": 48,
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"formula_full": "V4 Ga4 Te8 O32",
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{
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"structure_string": "Ca1 I2\n1.0\n2.272690 -3.936415 0.000000\n2.272690 3.936415 0.000000\n0.000000 0.000000 8.056872\nCa I\n1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666667 0.219058 I\n0.666667 0.333333 0.780942 I\n",
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{
"id": "mp-755072",
"created_at": "2022-09-04T14:43:18.859773Z",
"structure_string": "Na4 O2\n1.0\n3.688824 0.000000 0.000000\n0.000000 5.111625 0.000000\n0.000000 0.000000 5.403532\nNa O\n4 2\ndirect\n0.500000 0.824962 0.203654 Na\n0.000000 0.324962 0.296346 Na\n0.000000 0.675038 0.703654 Na\n0.500000 0.175038 0.796346 Na\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
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{
"id": "mp-1189116",
"created_at": "2022-09-04T14:43:18.757908Z",
"structure_string": "Lu12 Co4\n1.0\n0.000000 0.000000 6.120835\n6.824176 0.000000 0.000000\n0.000000 9.108132 0.000000\nLu Co\n12 4\ndirect\n0.323191 0.676624 0.065490 Lu\n0.176809 0.176624 0.434510 Lu\n0.676809 0.323376 0.565490 Lu\n0.823191 0.823376 0.934510 Lu\n0.676809 0.323376 0.934510 Lu\n0.823191 0.823376 0.565490 Lu\n0.323191 0.676624 0.434510 Lu\n0.176809 0.176624 0.065490 Lu\n0.866092 0.540428 0.250000 Lu\n0.633908 0.040428 0.250000 Lu\n0.133908 0.459572 0.750000 Lu\n0.366092 0.959572 0.750000 Lu\n0.048557 0.889115 0.250000 Co\n0.451443 0.389115 0.250000 Co\n0.951443 0.110885 0.750000 Co\n0.548557 0.610885 0.750000 Co\n",
"nsites": 16,
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"formula_full": "Lu12 Co4",
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{
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"structure_string": "Hf3 Sn1\n1.0\n4.437307 0.000000 0.000000\n0.000000 4.437307 0.000000\n0.000000 0.000000 4.437307\nHf Sn\n3 1\ndirect\n0.000000 0.500000 0.500000 Hf\n0.500000 0.000000 0.500000 Hf\n0.500000 0.500000 0.000000 Hf\n0.000000 0.000000 0.000000 Sn\n",
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{
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"structure_string": "K2 Dy4 Cu4 S9\n1.0\n3.917648 -0.001856 0.519986\n1.865358 6.850421 0.947783\n-0.000229 -0.013127 15.192828\nK Dy Cu S\n2 4 4 9\ndirect\n0.024489 0.709287 0.231891 K\n0.970290 0.283519 0.770684 K\n0.655024 0.743256 0.944961 Dy\n0.342174 0.253605 0.054640 Dy\n0.768062 0.862060 0.603897 Dy\n0.236776 0.139185 0.395308 Dy\n0.242781 0.736116 0.770912 Cu\n0.751260 0.261825 0.227768 Cu\n0.576383 0.321911 0.538777 Cu\n0.431203 0.680175 0.460717 Cu\n0.141147 0.150537 0.575390 S\n0.865568 0.850500 0.423654 S\n0.346440 0.079007 0.221649 S\n0.391183 0.592398 0.625950 S\n0.697375 0.495481 0.103085 S\n0.301441 0.502096 0.896185 S\n0.650377 0.920115 0.778045 S\n0.613342 0.409027 0.373140 S\n0.998774 0.997464 0.000377 S\n",
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"total_magnetization": 0.002944,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.277000Z",
"spacegroup": 12
},
{
"id": "mp-973339",
"created_at": "2022-09-04T14:43:18.798288Z",
"structure_string": "Lu3 Th1\n1.0\n-2.494600 2.494600 4.885214\n2.494600 -2.494600 4.885214\n2.494600 2.494600 -4.885214\nLu Th\n3 1\ndirect\n0.750000 0.250000 0.500000 Lu\n0.250000 0.750000 0.500000 Lu\n0.500000 0.500000 0.000000 Lu\n0.000000 0.000000 0.000000 Th\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Lu",
"Th"
],
"chemical_system": "Lu-Th",
"density": 10.336287810907105,
"density_atomic": 0.03289383964657125,
"volume": 121.60331669936097,
"volume_molar": 18.307807251160263,
"formula_full": "Lu3 Th1",
"formula_reduced": "Lu3Th",
"formula_anonymous": "AB3",
"energy": -20.82030879,
"energy_per_atom": -5.2050771975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.82030879,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0339133,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.523000Z",
"spacegroup": 139
},
{
"id": "mp-1112943",
"created_at": "2022-09-04T14:43:18.814150Z",
"structure_string": "Cs2 Ag1 Sb1 Br6\n1.0\n0.000000 5.689253 5.689253\n5.689253 0.000000 5.689253\n5.689253 5.689253 0.000000\nCs Ag Sb Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Sb\n0.751554 0.248446 0.248446 Br\n0.248446 0.248446 0.751554 Br\n0.248446 0.751554 0.751554 Br\n0.248446 0.751554 0.248446 Br\n0.751554 0.248446 0.751554 Br\n0.751554 0.751554 0.248446 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Ag",
"Sb",
"Br"
],
"chemical_system": "Ag-Br-Cs-Sb",
"density": 4.395385730695127,
"density_atomic": 0.027152152410641724,
"volume": 368.29492736939363,
"volume_molar": 22.17923893812465,
"formula_full": "Cs2 Ag1 Sb1 Br6",
"formula_reduced": "Cs2AgSbBr6",
"formula_anonymous": "ABC2D6",
"energy": -32.67772011,
"energy_per_atom": -3.2677720110000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.473720109999995,
"band_gap": 1.1916000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004946,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.131000Z",
"spacegroup": 225
}
]
}