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{
"id": "mp-1190486",
"created_at": "2022-09-04T14:41:09.783395Z",
"structure_string": "Sr6 Li2 Ta2 O12\n1.0\n4.724918 -4.952180 0.000000\n4.724918 4.952180 0.000000\n-0.465456 0.000000 6.828784\nSr Li Ta O\n6 2 2 12\ndirect\n0.102287 0.750000 0.397713 Sr\n0.397713 0.102287 0.750000 Sr\n0.750000 0.397713 0.102287 Sr\n0.897713 0.250000 0.602287 Sr\n0.602287 0.897713 0.250000 Sr\n0.250000 0.602287 0.897713 Sr\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.219402 0.419710 0.547505 O\n0.547505 0.219402 0.419710 O\n0.419710 0.547505 0.219402 O\n0.047505 0.919710 0.719402 O\n0.719402 0.047505 0.919710 O\n0.919710 0.719402 0.047505 O\n0.780598 0.580290 0.452495 O\n0.452495 0.780598 0.580290 O\n0.580290 0.452495 0.780598 O\n0.952495 0.080290 0.280598 O\n0.280598 0.952495 0.080290 O\n0.080290 0.280598 0.952495 O\n",
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{
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"structure_string": "Sr2 Mg1 Zn2 Sn2 P4 O16\n1.0\n5.314331 0.623539 -1.043143\n-0.780281 7.673504 -2.720983\n0.216016 -0.092669 9.868805\nSr Mg Zn Sn P O\n2 1 2 2 4 16\ndirect\n0.145743 0.736383 0.031729 Sr\n0.856547 0.243556 0.998109 Sr\n0.089299 0.723900 0.700864 Mg\n0.985194 0.269796 0.582686 Zn\n0.914078 0.659929 0.363537 Zn\n0.524863 0.855060 0.481951 Sn\n0.387045 0.208225 0.464750 Sn\n0.390154 0.451481 0.246387 P\n0.636935 0.548854 0.775420 P\n0.759487 0.963754 0.241163 P\n0.251556 0.044053 0.771876 P\n0.767463 0.511805 0.911364 O\n0.671787 0.464607 0.242428 O\n0.776479 0.694187 0.754697 O\n0.039937 0.172184 0.742839 O\n0.355730 0.591840 0.780249 O\n0.248127 0.876563 0.624782 O\n0.762721 0.125795 0.388751 O\n0.161960 0.963002 0.876120 O\n0.332680 0.284113 0.275271 O\n0.821820 0.013654 0.116220 O\n0.228222 0.455589 0.104882 O\n0.303104 0.612150 0.378093 O\n0.655947 0.384070 0.629342 O\n0.504346 0.878531 0.215402 O\n0.969899 0.830802 0.268936 O\n0.506496 0.121299 0.813403 O\n",
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"volume_molar": 9.082147224473124,
"formula_full": "Sr2 Mg1 Zn2 Sn2 P4 O16",
"formula_reduced": "Sr2MgZn2Sn2(PO4)4",
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"energy": -185.65826763,
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"spacegroup": 1
},
{
"id": "mp-768280",
"created_at": "2022-09-04T14:41:09.792908Z",
"structure_string": "Sm4 B8 O18\n1.0\n6.275341 0.000000 0.000000\n-1.417301 6.413815 0.000000\n-0.915300 -1.836834 7.331119\nSm B O\n4 8 18\ndirect\n0.113108 0.323271 0.642405 Sm\n0.452915 0.907698 0.715836 Sm\n0.547085 0.092302 0.284164 Sm\n0.886892 0.676729 0.357595 Sm\n0.005014 0.850139 0.813511 B\n0.271292 0.664944 0.019114 B\n0.373811 0.642396 0.346510 B\n0.338416 0.322509 0.074486 B\n0.661584 0.677491 0.925514 B\n0.626189 0.357604 0.653490 B\n0.728708 0.335056 0.980886 B\n0.994986 0.149861 0.186489 B\n0.065175 0.950065 0.678711 O\n0.140498 0.718835 0.861410 O\n0.228325 0.432112 0.961823 O\n0.222428 0.594090 0.474152 O\n0.239570 0.734642 0.208523 O\n0.185978 0.137741 0.118423 O\n0.424549 0.186362 0.559750 O\n0.495371 0.216135 0.983786 O\n0.542950 0.536940 0.748871 O\n0.457050 0.463060 0.251129 O\n0.504629 0.783865 0.016214 O\n0.575451 0.813638 0.440250 O\n0.814022 0.862259 0.881577 O\n0.760430 0.265358 0.791477 O\n0.777572 0.405910 0.525848 O\n0.771675 0.567888 0.038177 O\n0.859502 0.281165 0.138590 O\n0.934825 0.049935 0.321289 O\n",
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"density_atomic": 0.10167103072955477,
"volume": 295.06930130176494,
"volume_molar": 5.923162887980266,
"formula_full": "Sm4 B8 O18",
"formula_reduced": "Sm2B4O9",
"formula_anonymous": "A2B4C9",
"energy": -259.62859549,
"energy_per_atom": -8.654286516333334,
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"updated_at": "2021-11-28T01:35:14.637000Z",
"spacegroup": 2
},
{
"id": "mp-1179918",
"created_at": "2022-09-04T14:41:09.795113Z",
"structure_string": "Pr2 B8 Rh8\n1.0\n5.392387 0.000000 0.000000\n0.000000 5.392387 0.000000\n0.000000 0.000000 7.573830\nPr B Rh\n2 8 8\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Pr\n0.831547 0.500000 0.152115 B\n0.168453 0.500000 0.152115 B\n0.000000 0.331547 0.652115 B\n0.000000 0.668453 0.652115 B\n0.668453 0.000000 0.347885 B\n0.331547 0.000000 0.347885 B\n0.500000 0.168453 0.847885 B\n0.500000 0.831547 0.847885 B\n0.251459 0.500000 0.857165 Rh\n0.748541 0.500000 0.857165 Rh\n0.000000 0.751459 0.357165 Rh\n0.000000 0.248541 0.357165 Rh\n0.248541 0.000000 0.642835 Rh\n0.751459 0.000000 0.642835 Rh\n0.500000 0.748541 0.142835 Rh\n0.500000 0.251459 0.142835 Rh\n",
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"elements": [
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"chemical_system": "B-Pr-Rh",
"density": 8.984268559662624,
"density_atomic": 0.0817325118685013,
"volume": 220.23059843015758,
"volume_molar": 7.368109241141356,
"formula_full": "Pr2 B8 Rh8",
"formula_reduced": "Pr(BRh)4",
"formula_anonymous": "AB4C4",
"energy": -131.43613156,
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"updated_at": "2021-11-28T01:35:17.535000Z",
"spacegroup": 137
},
{
"id": "mp-510633",
"created_at": "2022-09-04T14:41:09.805561Z",
"structure_string": "Pb8 C4 Br8 O12\n1.0\n8.479716 0.000000 0.000000\n0.000000 8.479716 0.000000\n0.000000 0.000000 9.232097\nPb C Br O\n8 4 8 12\ndirect\n0.163591 0.663591 0.250675 Pb\n0.336409 0.163591 0.250675 Pb\n0.663591 0.836409 0.250675 Pb\n0.663591 0.836409 0.749325 Pb\n0.336409 0.163591 0.749325 Pb\n0.836409 0.336409 0.250675 Pb\n0.163591 0.663591 0.749325 Pb\n0.836409 0.336409 0.749325 Pb\n0.324163 0.824163 0.000000 C\n0.175837 0.324163 0.000000 C\n0.824163 0.675837 0.000000 C\n0.675837 0.175837 0.000000 C\n0.000000 0.000000 0.236624 Br\n0.500000 0.500000 0.763376 Br\n0.000000 0.000000 0.763376 Br\n0.500000 0.500000 0.236624 Br\n0.349840 0.849840 0.500000 Br\n0.150160 0.349840 0.500000 Br\n0.849840 0.650160 0.500000 Br\n0.650160 0.150160 0.500000 Br\n0.214025 0.714025 0.000000 O\n0.285975 0.214025 0.000000 O\n0.714025 0.785975 0.000000 O\n0.785975 0.285975 0.000000 O\n0.372839 0.872839 0.124798 O\n0.127161 0.372839 0.124798 O\n0.872839 0.627161 0.124798 O\n0.872839 0.627161 0.875202 O\n0.127161 0.372839 0.875202 O\n0.627161 0.127161 0.124798 O\n0.372839 0.872839 0.875202 O\n0.627161 0.127161 0.875202 O\n",
"nsites": 32,
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"elements": [
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"Br",
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],
"chemical_system": "Br-C-O-Pb",
"density": 6.345764136409296,
"density_atomic": 0.04820443589241844,
"volume": 663.8393211657299,
"volume_molar": 12.492918231508975,
"formula_full": "Pb8 C4 Br8 O12",
"formula_reduced": "Pb2CBr2O3",
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"energy": -190.64044298,
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"spacegroup": 127
},
{
"id": "mp-1208961",
"created_at": "2022-09-04T14:41:09.809966Z",
"structure_string": "Sm4 In8 Cl20\n1.0\n8.204892 0.000000 0.000000\n0.000000 8.729919 0.000000\n0.000000 0.000000 13.066152\nSm In Cl\n4 8 20\ndirect\n0.926054 0.750000 0.503928 Sm\n0.073946 0.250000 0.496072 Sm\n0.426054 0.250000 0.996072 Sm\n0.573946 0.750000 0.003928 Sm\n0.950602 0.005617 0.827483 In\n0.049398 0.994383 0.172517 In\n0.450602 0.994383 0.672517 In\n0.049398 0.505617 0.172517 In\n0.549398 0.005617 0.327483 In\n0.950602 0.494383 0.827483 In\n0.549398 0.494383 0.327483 In\n0.450602 0.505617 0.672517 In\n0.116051 0.750000 0.677059 Cl\n0.883949 0.250000 0.322941 Cl\n0.616051 0.250000 0.822941 Cl\n0.383949 0.750000 0.177059 Cl\n0.839218 0.042851 0.574195 Cl\n0.160782 0.957149 0.425805 Cl\n0.339218 0.957149 0.925805 Cl\n0.160782 0.542851 0.425805 Cl\n0.660782 0.042851 0.074195 Cl\n0.839218 0.457149 0.574195 Cl\n0.660782 0.457149 0.074195 Cl\n0.339218 0.542851 0.925805 Cl\n0.587304 0.750000 0.508493 Cl\n0.412696 0.250000 0.491507 Cl\n0.087304 0.250000 0.991507 Cl\n0.912696 0.750000 0.008493 Cl\n0.659021 0.750000 0.800420 Cl\n0.340979 0.250000 0.199580 Cl\n0.159021 0.250000 0.699580 Cl\n0.840979 0.750000 0.300420 Cl\n",
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"formula_full": "Sm4 In8 Cl20",
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{
"id": "mp-567666",
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"structure_string": "Ba6 Bi2 N2\n1.0\n3.890248 -6.738108 0.000000\n3.890248 6.738108 0.000000\n0.000000 0.000000 6.803944\nBa Bi N\n6 2 2\ndirect\n0.157285 0.842715 0.250000 Ba\n0.842715 0.685429 0.750000 Ba\n0.314571 0.157285 0.750000 Ba\n0.842715 0.157285 0.750000 Ba\n0.685429 0.842715 0.250000 Ba\n0.157285 0.314571 0.250000 Ba\n0.333333 0.666667 0.750000 Bi\n0.666667 0.333333 0.250000 Bi\n0.000000 0.000000 0.000000 N\n0.000000 0.000000 0.500000 N\n",
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"elements": [
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"volume": 356.7023593659776,
"volume_molar": 21.48111817526022,
"formula_full": "Ba6 Bi2 N2",
"formula_reduced": "Ba3BiN",
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"energy": -44.45894738,
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"updated_at": "2021-11-28T01:35:12.862000Z",
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{
"id": "mp-601265",
"created_at": "2022-09-04T14:41:09.824273Z",
"structure_string": "Sr4 H24 C8 O24\n1.0\n6.790154 0.000000 0.000000\n0.000000 8.402443 0.000000\n0.000000 0.000000 12.758988\nSr H C O\n4 24 8 24\ndirect\n0.197099 0.338554 0.609375 Sr\n0.802901 0.838554 0.890625 Sr\n0.302901 0.661446 0.109375 Sr\n0.697099 0.161446 0.390625 Sr\n0.489117 0.393548 0.049964 H\n0.418232 0.868575 0.619005 H\n0.606210 0.119873 0.173872 H\n0.223535 0.371630 0.340687 H\n0.010883 0.606452 0.549964 H\n0.989117 0.106452 0.950036 H\n0.688700 0.514422 0.784520 H\n0.551764 0.763122 0.330766 H\n0.188700 0.985578 0.215480 H\n0.393790 0.619873 0.326128 H\n0.893790 0.880127 0.673872 H\n0.311300 0.014422 0.715480 H\n0.948236 0.236878 0.830766 H\n0.811300 0.485578 0.284520 H\n0.510883 0.893548 0.450036 H\n0.051764 0.736878 0.669234 H\n0.106210 0.380127 0.826128 H\n0.276465 0.628370 0.840687 H\n0.776465 0.871630 0.159313 H\n0.448236 0.263122 0.169234 H\n0.581768 0.368575 0.880995 H\n0.081768 0.131425 0.119005 H\n0.723535 0.128370 0.659313 H\n0.918232 0.631425 0.380995 H\n0.359908 0.128137 0.930843 C\n0.640092 0.628137 0.569157 C\n0.859908 0.371863 0.069157 C\n0.940559 0.551821 0.313688 C\n0.140092 0.871863 0.430843 C\n0.440559 0.948179 0.686312 C\n0.559441 0.448179 0.813688 C\n0.059441 0.051821 0.186312 C\n0.290372 0.689500 0.905951 O\n0.134453 0.974349 0.489671 O\n0.003167 0.344194 0.435065 O\n0.094586 0.557588 0.261315 O\n0.594586 0.942412 0.738685 O\n0.117667 0.614214 0.600571 O\n0.209628 0.310500 0.405951 O\n0.634453 0.525651 0.510328 O\n0.790372 0.810500 0.094049 O\n0.709628 0.189500 0.594049 O\n0.005305 0.331324 0.782326 O\n0.996833 0.844194 0.064935 O\n0.365547 0.025651 0.989672 O\n0.617667 0.885786 0.399429 O\n0.994695 0.831324 0.717674 O\n0.503167 0.155806 0.564935 O\n0.496833 0.655806 0.935065 O\n0.905414 0.057588 0.238685 O\n0.505305 0.168676 0.217674 O\n0.382333 0.385786 0.100571 O\n0.882333 0.114214 0.899429 O\n0.865547 0.474349 0.010329 O\n0.405414 0.442412 0.761315 O\n0.494695 0.668676 0.282326 O\n",
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"formula_full": "Sr4 H24 C8 O24",
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"spacegroup": 19
},
{
"id": "mp-673301",
"created_at": "2022-09-04T14:41:09.833296Z",
"structure_string": "La2 H6 O6\n1.0\n3.832232 0.000000 0.000000\n0.000000 6.616844 0.000000\n0.000000 3.264868 5.810183\nLa H O\n2 6 6\ndirect\n0.000000 0.333710 0.335627 La\n0.500000 0.660889 0.675606 La\n0.000000 0.861833 0.856971 H\n0.000000 0.857393 0.307067 H\n0.000000 0.281245 0.861725 H\n0.500000 0.133604 0.148691 H\n0.500000 0.141773 0.714931 H\n0.500000 0.720607 0.140879 H\n0.000000 0.911472 0.693093 O\n0.000000 0.690569 0.407144 O\n0.000000 0.392099 0.918337 O\n0.500000 0.088153 0.311451 O\n0.500000 0.307728 0.605730 O\n0.500000 0.603868 0.091783 O\n",
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"elements": [
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{
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"formula_full": "Mg2 Si2 O6",
"formula_reduced": "MgSiO3",
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{
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"formula_full": "Hf2 Sn2 O6",
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{
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"structure_string": "Sn1 Sb2 Te4\n1.0\n14.215136 -2.192454 0.000000\n14.215136 2.192454 0.000000\n13.876985 0.000000 3.782356\nSn Sb Te\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Sn\n0.425050 0.425050 0.425050 Sb\n0.574950 0.574950 0.574950 Sb\n0.130952 0.130952 0.130952 Te\n0.869048 0.869048 0.869048 Te\n0.288325 0.288325 0.288325 Te\n0.711675 0.711675 0.711675 Te\n",
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]
}