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{
"id": "mp-6539",
"created_at": "2022-09-04T14:47:27.353526Z",
"structure_string": "Rb8 Ti8 P8 O40\n1.0\n6.594719 0.000000 0.000000\n0.000000 10.674352 0.000000\n0.000000 0.000000 13.138024\nRb Ti P O\n8 8 8 40\ndirect\n0.192753 0.452555 0.606378 Rb\n0.807247 0.952555 0.393622 Rb\n0.307247 0.452555 0.106378 Rb\n0.692753 0.952555 0.893622 Rb\n0.282769 0.202703 0.883103 Rb\n0.717231 0.702703 0.116897 Rb\n0.217231 0.202703 0.383103 Rb\n0.782769 0.702703 0.616897 Rb\n0.762780 0.272348 0.746897 Ti\n0.237220 0.772348 0.253103 Ti\n0.737220 0.272348 0.246897 Ti\n0.262780 0.772348 0.753103 Ti\n0.998423 0.523411 0.871301 Ti\n0.001577 0.023411 0.128699 Ti\n0.501577 0.523411 0.371301 Ti\n0.498423 0.023411 0.628699 Ti\n0.002805 0.015199 0.679632 P\n0.997195 0.515199 0.320368 P\n0.497195 0.015199 0.179632 P\n0.502805 0.515199 0.820368 P\n0.835862 0.267337 0.999860 P\n0.164138 0.767337 0.000140 P\n0.664138 0.267337 0.499860 P\n0.335862 0.767337 0.500140 P\n0.959305 0.128793 0.750592 O\n0.040695 0.628793 0.249408 O\n0.540695 0.128793 0.250592 O\n0.459305 0.628793 0.749408 O\n0.043827 0.899649 0.750092 O\n0.956173 0.399649 0.249908 O\n0.456173 0.899649 0.250092 O\n0.543827 0.399649 0.749908 O\n0.192307 0.044068 0.613799 O\n0.807693 0.544068 0.386201 O\n0.307693 0.044068 0.113799 O\n0.692307 0.544068 0.886201 O\n0.814155 0.985149 0.613842 O\n0.185845 0.485149 0.386158 O\n0.685845 0.985149 0.113842 O\n0.698811 0.289454 0.095417 O\n0.314155 0.485149 0.886158 O\n0.448941 0.637804 0.277063 O\n0.948941 0.137804 0.222937 O\n0.051059 0.637804 0.777063 O\n0.957297 0.385399 0.779451 O\n0.042703 0.885399 0.220549 O\n0.542703 0.385399 0.279451 O\n0.457297 0.885399 0.720549 O\n0.480793 0.878909 0.514261 O\n0.519207 0.378909 0.485739 O\n0.019207 0.878909 0.014261 O\n0.980793 0.378909 0.985739 O\n0.462494 0.644932 0.485060 O\n0.537506 0.144932 0.514940 O\n0.037506 0.644932 0.985060 O\n0.962494 0.144932 0.014940 O\n0.203625 0.745711 0.596779 O\n0.796375 0.245711 0.403221 O\n0.296375 0.745711 0.096779 O\n0.703625 0.245711 0.903221 O\n0.198811 0.789454 0.404583 O\n0.801189 0.289454 0.595417 O\n0.301189 0.789454 0.904583 O\n0.551059 0.137804 0.722937 O\n",
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],
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"formula_full": "Rb8 Ti8 P8 O40",
"formula_reduced": "RbTiPO5",
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:08.213000Z",
"spacegroup": 33
},
{
"id": "mp-2767",
"created_at": "2022-09-04T14:47:26.667004Z",
"structure_string": "Ti1 Ga1\n1.0\n2.815705 0.000000 0.000000\n0.000000 2.815705 0.000000\n0.000000 0.000000 3.973890\nTi Ga\n1 1\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Ga\n",
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"elements": [
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"density": 6.1976827612549155,
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"formula_full": "Ti1 Ga1",
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"spacegroup": 123
},
{
"id": "mp-22397",
"created_at": "2022-09-04T14:47:27.369473Z",
"structure_string": "Nd1 Ge2 Ru2\n1.0\n-2.150001 2.150001 5.052807\n2.150001 -2.150001 5.052807\n2.150001 2.150001 -5.052807\nNd Ge Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.632656 0.632656 0.000000 Ge\n0.367344 0.367344 0.000000 Ge\n0.250000 0.750000 0.500000 Ru\n0.750000 0.250000 0.500000 Ru\n",
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],
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"density_atomic": 0.05351801281339853,
"volume": 93.4264883383006,
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"formula_full": "Nd1 Ge2 Ru2",
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"energy": -35.86702267,
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"updated_at": "2021-11-28T01:38:15.300000Z",
"spacegroup": 139
},
{
"id": "mp-13675",
"created_at": "2022-09-04T14:47:27.787144Z",
"structure_string": "Cd2 Pd6 O8\n1.0\n5.844106 0.000000 0.000000\n0.000000 5.844106 0.000000\n0.000000 0.000000 5.844106\nCd Pd O\n2 6 8\ndirect\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.750000 0.000000 0.500000 Pd\n0.500000 0.750000 0.000000 Pd\n0.000000 0.500000 0.750000 Pd\n0.000000 0.500000 0.250000 Pd\n0.250000 0.000000 0.500000 Pd\n0.500000 0.250000 0.000000 Pd\n0.750000 0.250000 0.250000 O\n0.250000 0.250000 0.750000 O\n0.250000 0.750000 0.250000 O\n0.750000 0.750000 0.750000 O\n0.250000 0.750000 0.750000 O\n0.750000 0.750000 0.250000 O\n0.250000 0.250000 0.250000 O\n0.750000 0.250000 0.750000 O\n",
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"elements": [
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"volume": 199.59711222383876,
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"formula_full": "Cd2 Pd6 O8",
"formula_reduced": "CdPd3O4",
"formula_anonymous": "AB3C4",
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"updated_at": "2021-11-28T01:38:12.580000Z",
"spacegroup": 223
},
{
"id": "mp-5807",
"created_at": "2022-09-04T14:47:27.404273Z",
"structure_string": "Mn4 Sb8 S16\n1.0\n3.837497 0.000000 0.000000\n0.000000 11.507331 0.000000\n0.000000 0.000000 14.692600\nMn Sb S\n4 8 16\ndirect\n0.750000 0.182210 0.833774 Mn\n0.250000 0.317790 0.333774 Mn\n0.750000 0.682210 0.666226 Mn\n0.250000 0.817790 0.166226 Mn\n0.750000 0.357801 0.556129 Sb\n0.250000 0.642199 0.443871 Sb\n0.750000 0.857801 0.943871 Sb\n0.250000 0.142199 0.056129 Sb\n0.750000 0.543080 0.116383 Sb\n0.250000 0.456920 0.883617 Sb\n0.750000 0.043080 0.383617 Sb\n0.250000 0.956920 0.616383 Sb\n0.750000 0.775420 0.511588 S\n0.250000 0.542754 0.596675 S\n0.750000 0.457246 0.403325 S\n0.250000 0.042754 0.903325 S\n0.750000 0.698783 0.230053 S\n0.250000 0.301217 0.769947 S\n0.750000 0.198783 0.269947 S\n0.250000 0.801217 0.730053 S\n0.750000 0.076467 0.683206 S\n0.250000 0.923533 0.316794 S\n0.750000 0.576467 0.816794 S\n0.250000 0.423533 0.183206 S\n0.750000 0.275420 0.988412 S\n0.250000 0.724580 0.011588 S\n0.250000 0.224580 0.488412 S\n0.750000 0.957246 0.096675 S\n",
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"elements": [
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],
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"density": 4.368464268175347,
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"volume": 648.8156392238433,
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"formula_full": "Mn4 Sb8 S16",
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"spacegroup": 62
},
{
"id": "mp-558055",
"created_at": "2022-09-04T14:47:27.802589Z",
"structure_string": "In4 Cu4 Si2 S12\n1.0\n3.430832 5.995863 0.000000\n-3.430832 5.995863 0.000000\n0.000000 4.195513 11.354956\nIn Cu Si S\n4 4 2 12\ndirect\n0.534492 0.300747 0.441250 In\n0.171775 0.311384 0.746661 In\n0.311384 0.171775 0.246661 In\n0.300747 0.534492 0.941250 In\n0.389477 0.813255 0.596938 Cu\n0.787836 0.013921 0.746412 Cu\n0.813255 0.389477 0.096938 Cu\n0.013921 0.787836 0.246412 Cu\n0.407608 0.929953 0.004453 Si\n0.929953 0.407608 0.504453 Si\n0.692355 0.149794 0.248903 S\n0.830107 0.351495 0.690836 S\n0.535731 0.031617 0.637384 S\n0.082645 0.112088 0.954825 S\n0.112088 0.082645 0.454825 S\n0.149794 0.692355 0.748903 S\n0.031617 0.535731 0.137384 S\n0.601343 0.111614 0.939439 S\n0.351495 0.830107 0.190836 S\n0.111614 0.601343 0.439439 S\n0.617108 0.616649 0.440347 S\n0.616649 0.617108 0.940347 S\n",
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"volume": 467.1610270661624,
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"formula_full": "In4 Cu4 Si2 S12",
"formula_reduced": "In2Cu2SiS6",
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{
"id": "mp-601823",
"created_at": "2022-09-04T14:47:40.232045Z",
"structure_string": "Ta3 Te6\n1.0\n1.833719 7.641049 0.000000\n-1.833719 7.641049 0.000000\n0.000000 3.739748 8.913803\nTa Te\n3 6\ndirect\n0.000000 0.000000 0.000000 Ta\n0.362021 0.362021 0.287235 Ta\n0.637979 0.637979 0.712765 Ta\n0.354280 0.354280 0.014124 Te\n0.645720 0.645720 0.985876 Te\n0.707110 0.707110 0.383868 Te\n0.292890 0.292890 0.616132 Te\n0.007922 0.007922 0.694241 Te\n0.992078 0.992078 0.305759 Te\n",
"nsites": 9,
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"formula_full": "Ta3 Te6",
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{
"id": "mp-1199406",
"created_at": "2022-09-04T14:47:26.949420Z",
"structure_string": "V10 Ni2 H40 N2 O44\n1.0\n8.877049 0.000000 0.000000\n3.486417 10.617393 0.000000\n3.495617 3.777871 10.027261\nV Ni H N O\n10 2 40 2 44\ndirect\n0.303013 0.264137 0.767975 V\n0.696987 0.735863 0.232025 V\n0.615350 0.229447 0.547781 V\n0.384650 0.770553 0.452219 V\n0.636525 0.285014 0.794916 V\n0.363475 0.714986 0.205084 V\n0.674932 0.509037 0.513202 V\n0.325068 0.490963 0.486798 V\n0.649152 0.451934 0.266111 V\n0.350848 0.548066 0.733889 V\n0.221554 0.268309 0.217551 Ni\n0.778446 0.731691 0.782449 Ni\n0.031217 0.110373 0.265871 H\n0.968783 0.889627 0.734129 H\n0.950436 0.179198 0.373612 H\n0.049564 0.820802 0.626388 H\n0.239926 0.168522 0.462785 H\n0.760074 0.831478 0.537215 H\n0.378569 0.252009 0.391143 H\n0.621431 0.747991 0.608857 H\n0.130580 0.487135 0.302991 H\n0.869420 0.512865 0.697009 H\n0.984699 0.482891 0.252110 H\n0.015301 0.517109 0.747890 H\n0.440246 0.393215 0.008902 H\n0.559754 0.606785 0.991098 H\n0.426672 0.436013 0.130934 H\n0.573328 0.563987 0.869066 H\n0.130466 0.381810 0.969491 H\n0.869534 0.618190 0.030509 H\n0.977423 0.342986 0.091021 H\n0.022577 0.657014 0.908979 H\n0.392797 0.130498 0.051502 H\n0.607203 0.869502 0.948498 H\n0.340117 0.020115 0.192974 H\n0.659883 0.979885 0.807026 H\n0.057491 0.962649 0.137550 H\n0.942509 0.037351 0.862450 H\n0.054383 0.108022 0.034238 H\n0.945617 0.891978 0.965762 H\n0.967451 0.170975 0.611912 H\n0.032549 0.829025 0.388088 H\n0.083808 0.249812 0.612670 H\n0.916192 0.750188 0.387330 H\n0.680099 0.099448 0.325937 H\n0.319901 0.900552 0.674063 H\n0.789648 0.071891 0.185304 H\n0.210352 0.928109 0.814696 H\n0.595318 0.162573 0.191316 H\n0.404682 0.837427 0.808684 H\n0.629225 0.995593 0.277770 H\n0.370775 0.004407 0.722230 H\n0.673149 0.082555 0.244094 N\n0.326851 0.917445 0.755906 N\n0.164901 0.176173 0.862887 O\n0.835099 0.823827 0.137113 O\n0.712580 0.119820 0.473386 O\n0.287420 0.880180 0.526614 O\n0.747720 0.209453 0.906884 O\n0.252280 0.790547 0.093116 O\n0.794278 0.620101 0.397593 O\n0.205722 0.379899 0.602407 O\n0.783377 0.573832 0.192104 O\n0.216623 0.426168 0.807896 O\n0.520050 0.642148 0.590160 O\n0.479950 0.357852 0.409840 O\n0.753269 0.340805 0.194576 O\n0.246731 0.659195 0.805424 O\n0.496634 0.556760 0.162358 O\n0.503366 0.443240 0.837642 O\n0.436186 0.164261 0.660798 O\n0.563814 0.835739 0.339202 O\n0.454644 0.206861 0.872793 O\n0.545356 0.793139 0.127207 O\n0.721303 0.181379 0.684051 O\n0.278697 0.818621 0.315949 O\n0.764829 0.418866 0.651717 O\n0.235171 0.581134 0.348283 O\n0.515052 0.594353 0.380821 O\n0.484948 0.405647 0.619179 O\n0.741746 0.374608 0.434042 O\n0.258254 0.625392 0.565958 O\n0.055264 0.144975 0.324280 O\n0.944736 0.855025 0.675720 O\n0.327626 0.190078 0.381314 O\n0.672374 0.809922 0.618686 O\n0.087484 0.430077 0.280079 O\n0.912516 0.569923 0.719921 O\n0.414968 0.362972 0.108089 O\n0.585032 0.637028 0.891911 O\n0.092095 0.346605 0.068332 O\n0.907905 0.653395 0.931668 O\n0.367604 0.108918 0.149415 O\n0.632396 0.891082 0.850585 O\n0.010829 0.056987 0.128215 O\n0.989171 0.943013 0.871785 O\n0.082157 0.166716 0.603684 O\n0.917843 0.833284 0.396316 O\n",
"nsites": 98,
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"N",
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],
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"formula_full": "V10 Ni2 H40 N2 O44",
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"energy": -627.14310931,
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{
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