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{
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"results": [
{
"id": "mp-1248784",
"created_at": "2022-09-04T14:47:56.735477Z",
"structure_string": "Si2 Bi13 Sb2 O28\n1.0\n6.030716 -0.249089 1.060433\n1.471142 10.237967 0.356179\n-0.745263 0.024227 12.592640\nSi Bi Sb O\n2 13 2 28\ndirect\n0.262703 0.337906 0.994044 Si\n0.737303 0.660318 0.006565 Si\n0.086326 0.638350 0.565455 Bi\n0.663265 0.360683 0.151003 Bi\n0.328260 0.362640 0.669644 Bi\n0.915217 0.360184 0.434827 Bi\n0.337031 0.637572 0.849726 Bi\n0.289042 0.918342 0.458524 Bi\n0.207082 0.654327 0.139568 Bi\n0.000586 0.999018 0.000048 Bi\n0.453066 0.992734 0.150828 Bi\n0.793724 0.343905 0.860722 Bi\n0.673074 0.635935 0.330834 Bi\n0.547948 0.005609 0.849250 Bi\n0.712034 0.080256 0.541482 Bi\n0.907999 0.999568 0.280191 Sb\n0.093231 0.998889 0.719869 Sb\n0.655806 0.424868 0.311283 O\n0.202392 0.437429 0.524612 O\n0.992571 0.324137 0.002001 O\n0.419649 0.199222 0.985667 O\n0.799167 0.561033 0.475819 O\n0.345187 0.573695 0.689331 O\n0.043782 0.098565 0.582132 O\n0.957343 0.899839 0.417920 O\n0.579748 0.798785 0.014925 O\n0.097213 0.878626 0.163366 O\n0.312937 0.415783 0.101333 O\n0.023656 0.594250 0.273324 O\n0.240816 0.857394 0.627064 O\n0.784070 0.099509 0.153008 O\n0.676732 0.571304 0.115885 O\n0.007229 0.674566 0.998567 O\n0.217629 0.898788 0.846922 O\n0.904336 0.119716 0.836869 O\n0.760443 0.141162 0.372929 O\n0.201452 0.071513 0.278622 O\n0.799782 0.926921 0.721513 O\n0.323650 0.426914 0.884834 O\n0.359959 0.100568 0.724633 O\n0.673199 0.289208 0.556666 O\n0.687165 0.582290 0.899386 O\n0.641197 0.897949 0.275475 O\n0.977777 0.404337 0.727308 O\n0.328253 0.709322 0.443536 O\n",
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"O"
],
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"formula_full": "Si2 Bi13 Sb2 O28",
"formula_reduced": "Si2Bi13(SbO14)2",
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"energy": -288.63050341,
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"updated_at": "2021-11-28T01:38:17.341000Z",
"spacegroup": 2
},
{
"id": "mp-540805",
"created_at": "2022-09-04T14:46:18.619586Z",
"structure_string": "Ba8 Ge4 S16\n1.0\n6.901672 0.000000 0.000000\n0.000000 9.094944 0.000000\n0.000000 0.000000 12.590504\nBa Ge S\n8 4 16\ndirect\n0.750000 0.873308 0.080537 Ba\n0.250000 0.126692 0.919463 Ba\n0.750000 0.373308 0.419463 Ba\n0.250000 0.626692 0.580537 Ba\n0.750000 0.521374 0.830763 Ba\n0.250000 0.478626 0.169237 Ba\n0.750000 0.021374 0.669237 Ba\n0.250000 0.978626 0.330763 Ba\n0.750000 0.271054 0.071794 Ge\n0.250000 0.728946 0.928206 Ge\n0.750000 0.771054 0.428206 Ge\n0.250000 0.228946 0.571794 Ge\n0.750000 0.512968 0.094462 S\n0.250000 0.487032 0.905538 S\n0.750000 0.012968 0.405538 S\n0.250000 0.987032 0.594462 S\n0.750000 0.192669 0.903210 S\n0.250000 0.807331 0.096790 S\n0.750000 0.692669 0.596790 S\n0.250000 0.307331 0.403210 S\n0.485942 0.170880 0.140569 S\n0.985942 0.829120 0.859431 S\n0.014058 0.670880 0.359431 S\n0.514058 0.329120 0.640569 S\n0.514058 0.829120 0.859431 S\n0.014058 0.170880 0.140569 S\n0.985942 0.329120 0.640569 S\n0.485942 0.670880 0.359431 S\n",
"nsites": 28,
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"elements": [
"Ba",
"Ge",
"S"
],
"chemical_system": "Ba-Ge-S",
"density": 3.996791263433962,
"density_atomic": 0.035429136774243856,
"volume": 790.3099694022276,
"volume_molar": 16.997706713469675,
"formula_full": "Ba8 Ge4 S16",
"formula_reduced": "Ba2GeS4",
"formula_anonymous": "AB2C4",
"energy": -148.17068238,
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"band_gap": 2.2853,
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"updated_at": "2021-11-28T01:37:17.496000Z",
"spacegroup": 62
},
{
"id": "mp-1234210",
"created_at": "2022-09-04T14:41:52.320744Z",
"structure_string": "Mg1 P4 Br12 O4\n1.0\n6.347372 -0.490248 -0.011412\n-0.801190 10.996882 0.042942\n-0.020679 0.046649 11.386784\nMg P Br O\n1 4 12 4\ndirect\n0.618795 0.814043 0.245537 Mg\n0.365933 0.310009 0.244350 P\n0.638705 0.676059 0.745417 P\n0.907300 0.181977 0.745006 P\n0.094082 0.850705 0.243830 P\n0.842094 0.648570 0.593775 Br\n0.828938 0.024457 0.252316 Br\n0.336492 0.772721 0.405828 Br\n0.699870 0.143605 0.898832 Br\n0.184216 0.350339 0.399349 Br\n0.842891 0.649744 0.898213 Br\n0.391317 0.514868 0.746497 Br\n0.698791 0.143042 0.591457 Br\n0.106668 0.035529 0.746443 Br\n0.181567 0.356128 0.090995 Br\n0.342857 0.774007 0.083093 Br\n0.647113 0.454610 0.245409 Br\n0.559869 0.795076 0.744011 O\n0.028995 0.306945 0.743988 O\n0.418420 0.184408 0.242800 O\n0.900504 0.750657 0.242999 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
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"P",
"Br",
"O"
],
"chemical_system": "Br-Mg-O-P",
"density": 2.4604639177238314,
"density_atomic": 0.026571334912099395,
"volume": 790.3253663946534,
"volume_molar": 22.66405048870084,
"formula_full": "Mg1 P4 Br12 O4",
"formula_reduced": "MgP4(Br3O)4",
"formula_anonymous": "AB4C4D12",
"energy": -90.34472196000002,
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"updated_at": "2021-11-28T01:35:31.085000Z",
"spacegroup": 1
},
{
"id": "mp-16699",
"created_at": "2022-09-04T14:44:56.023476Z",
"structure_string": "Li24 Gd4 B12 O36\n1.0\n16.604852 0.000000 0.000000\n0.000000 6.762531 0.000000\n0.000000 1.949207 7.038297\nLi Gd B O\n24 4 12 36\ndirect\n0.035087 0.444550 0.693288 Li\n0.552140 0.583064 0.861189 Li\n0.052140 0.916936 0.138811 Li\n0.447860 0.416936 0.138811 Li\n0.496308 0.824220 0.071551 Li\n0.996308 0.675780 0.928449 Li\n0.503692 0.175780 0.928449 Li\n0.003692 0.324220 0.071551 Li\n0.530044 0.329899 0.546684 Li\n0.030044 0.170101 0.453316 Li\n0.469956 0.670101 0.453316 Li\n0.969956 0.829899 0.546684 Li\n0.794306 0.134383 0.714172 Li\n0.294306 0.365617 0.285828 Li\n0.205694 0.865617 0.285828 Li\n0.705694 0.634383 0.714172 Li\n0.535087 0.055450 0.306712 Li\n0.947860 0.083064 0.861189 Li\n0.464913 0.944550 0.693288 Li\n0.964913 0.555450 0.306712 Li\n0.704225 0.046884 0.439166 Li\n0.204225 0.453116 0.560834 Li\n0.295775 0.953116 0.560834 Li\n0.795775 0.546884 0.439166 Li\n0.810386 0.347301 0.079553 Gd\n0.310386 0.152699 0.920447 Gd\n0.189614 0.652699 0.920447 Gd\n0.689614 0.847301 0.079553 Gd\n0.135094 0.161767 0.917246 B\n0.864906 0.838233 0.082754 B\n0.364906 0.661767 0.917246 B\n0.635094 0.338233 0.082754 B\n0.614468 0.688666 0.440328 B\n0.114468 0.811334 0.559672 B\n0.385532 0.311334 0.559672 B\n0.885532 0.188666 0.440328 B\n0.880074 0.500449 0.712428 B\n0.380074 0.999551 0.287572 B\n0.119926 0.499551 0.287572 B\n0.619926 0.000449 0.712428 B\n0.673295 0.526270 0.004076 O\n0.173295 0.973730 0.995924 O\n0.684451 0.167147 0.149085 O\n0.326705 0.473730 0.995924 O\n0.577649 0.576785 0.604868 O\n0.077649 0.923215 0.395132 O\n0.422351 0.423215 0.395132 O\n0.922351 0.076785 0.604868 O\n0.696992 0.726470 0.423952 O\n0.196992 0.773530 0.576048 O\n0.303008 0.273530 0.576048 O\n0.803008 0.226470 0.423952 O\n0.931852 0.270774 0.277928 O\n0.431852 0.229226 0.722072 O\n0.068148 0.729226 0.722072 O\n0.568148 0.770774 0.277928 O\n0.912230 0.587156 0.536547 O\n0.412230 0.912844 0.463453 O\n0.087770 0.412844 0.463453 O\n0.587770 0.087156 0.536547 O\n0.701177 0.944499 0.737539 O\n0.201177 0.555501 0.262461 O\n0.298823 0.055501 0.262461 O\n0.798823 0.444499 0.737539 O\n0.926908 0.459502 0.877265 O\n0.426908 0.040498 0.122735 O\n0.073092 0.540498 0.122735 O\n0.573092 0.959502 0.877265 O\n0.946857 0.823843 0.085844 O\n0.446857 0.676157 0.914156 O\n0.053143 0.176157 0.914156 O\n0.553143 0.323843 0.085844 O\n0.815549 0.667147 0.149085 O\n0.315549 0.832853 0.850915 O\n0.184451 0.332853 0.850915 O\n0.826705 0.026270 0.004076 O\n",
"nsites": 76,
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"elements": [
"Li",
"Gd",
"B",
"O"
],
"chemical_system": "B-Gd-Li-O",
"density": 3.1543007191036714,
"density_atomic": 0.09616160981913856,
"volume": 790.3361865815406,
"volume_molar": 6.262520741204816,
"formula_full": "Li24 Gd4 B12 O36",
"formula_reduced": "Li6Gd(BO3)3",
"formula_anonymous": "AB3C6D9",
"energy": -573.80548367,
"energy_per_atom": -7.550072153552631,
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"updated_at": "2021-11-28T01:36:43.381000Z",
"spacegroup": 14
},
{
"id": "mp-775974",
"created_at": "2022-09-04T14:48:28.986517Z",
"structure_string": "Ba8 Li16 Ni8 O24\n1.0\n13.755324 0.000000 0.000000\n0.000000 5.437543 0.000000\n0.000000 3.683607 10.566769\nBa Li Ni O\n8 16 8 24\ndirect\n0.893545 0.692167 0.574396 Ba\n0.699765 0.047712 0.678281 Ba\n0.199765 0.952288 0.821719 Ba\n0.393545 0.307833 0.925604 Ba\n0.606455 0.692167 0.074396 Ba\n0.800235 0.047712 0.178281 Ba\n0.300235 0.952288 0.321719 Ba\n0.106455 0.307833 0.425604 Ba\n0.167730 0.749022 0.589438 Li\n0.491611 0.232892 0.519602 Li\n0.357399 0.772076 0.624398 Li\n0.563736 0.505727 0.683323 Li\n0.063736 0.494273 0.816677 Li\n0.857399 0.227924 0.875602 Li\n0.667730 0.250978 0.910562 Li\n0.008389 0.232892 0.019602 Li\n0.991611 0.767108 0.980398 Li\n0.332270 0.749022 0.089438 Li\n0.142601 0.772076 0.124398 Li\n0.936264 0.505727 0.183323 Li\n0.436264 0.494273 0.316677 Li\n0.642601 0.227924 0.375602 Li\n0.508389 0.767108 0.480398 Li\n0.832270 0.250978 0.410562 Li\n0.308685 0.344359 0.582678 Ni\n0.976370 0.068559 0.711278 Ni\n0.476370 0.931441 0.788722 Ni\n0.808685 0.655641 0.917322 Ni\n0.191315 0.344359 0.082678 Ni\n0.523630 0.068559 0.211278 Ni\n0.023630 0.931441 0.288722 Ni\n0.691315 0.655641 0.417322 Ni\n0.603146 0.446215 0.528083 O\n0.260102 0.046987 0.559478 O\n0.264624 0.470715 0.710352 O\n0.882148 0.203992 0.589260 O\n0.499296 0.841426 0.645548 O\n0.054355 0.817143 0.680704 O\n0.764624 0.529285 0.789648 O\n0.554355 0.182857 0.819296 O\n0.999296 0.158574 0.854452 O\n0.382148 0.796008 0.910740 O\n0.896854 0.446215 0.028083 O\n0.760102 0.953013 0.940522 O\n0.239898 0.046987 0.059478 O\n0.103146 0.553785 0.971917 O\n0.617852 0.203992 0.089260 O\n0.000704 0.841426 0.145548 O\n0.445645 0.817143 0.180704 O\n0.235376 0.470715 0.210352 O\n0.945645 0.182857 0.319296 O\n0.500704 0.158574 0.354452 O\n0.117852 0.796008 0.410740 O\n0.735376 0.529285 0.289648 O\n0.739898 0.953013 0.440522 O\n0.396854 0.553785 0.471917 O\n",
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"volume": 790.3432385743411,
"volume_molar": 8.499211127515972,
"formula_full": "Ba8 Li16 Ni8 O24",
"formula_reduced": "BaLi2NiO3",
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"energy": -320.00899342,
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"updated_at": "2021-11-28T01:39:45.711000Z",
"spacegroup": 14
},
{
"id": "mp-1195347",
"created_at": "2022-09-04T14:43:03.523066Z",
"structure_string": "Pr6 Ge26 Pt8\n1.0\n6.533595 6.529667 0.000000\n-6.533595 6.529667 0.000000\n0.000000 0.066781 9.262818\nPr Ge Pt\n6 26 8\ndirect\n0.000193 0.999440 0.503013 Pr\n0.999440 0.000193 0.003013 Pr\n0.748478 0.499913 0.251860 Pr\n0.499913 0.748478 0.751860 Pr\n0.499288 0.254905 0.753940 Pr\n0.254905 0.499288 0.253940 Pr\n0.002428 0.497706 0.749770 Ge\n0.497706 0.002428 0.249770 Ge\n0.151175 0.170671 0.255139 Ge\n0.170671 0.151175 0.755139 Ge\n0.166510 0.840467 0.752934 Ge\n0.840467 0.166510 0.252934 Ge\n0.687424 0.501436 0.614834 Ge\n0.501436 0.687424 0.114834 Ge\n0.385249 0.002560 0.505865 Ge\n0.002560 0.385249 0.005865 Ge\n0.999787 0.668455 0.100750 Ge\n0.668455 0.999787 0.600750 Ge\n0.502097 0.260339 0.141601 Ge\n0.260339 0.502097 0.641601 Ge\n0.001311 0.665355 0.409764 Ge\n0.665355 0.001311 0.909764 Ge\n0.212964 0.871874 0.252850 Ge\n0.871874 0.212964 0.752850 Ge\n0.378172 0.996745 0.986245 Ge\n0.996745 0.378172 0.486245 Ge\n0.662612 0.501933 0.917886 Ge\n0.501933 0.662612 0.417886 Ge\n0.885354 0.749967 0.753524 Ge\n0.749967 0.885354 0.253524 Ge\n0.496919 0.346504 0.423184 Ge\n0.346504 0.496919 0.923184 Ge\n0.748843 0.250548 0.503694 Pt\n0.250548 0.748843 0.003694 Pt\n0.252526 0.748240 0.502868 Pt\n0.748240 0.252526 0.002868 Pt\n0.754885 0.752025 0.501861 Pt\n0.752025 0.754885 0.001861 Pt\n0.249609 0.247093 0.006718 Pt\n0.247093 0.249609 0.506718 Pt\n",
"nsites": 40,
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"formula_full": "Pr6 Ge26 Pt8",
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"energy": -218.30316723000004,
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},
{
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