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{
"id": "mp-1205059",
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{
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"created_at": "2022-09-04T14:40:05.797297Z",
"structure_string": "Mg12 Co2 Sn2\n1.0\n4.862157 0.000000 0.000000\n0.000000 6.188643 0.000000\n0.000000 0.000000 10.578261\nMg Co Sn\n12 2 2\ndirect\n0.000000 0.246035 0.082546 Mg\n0.000000 0.753965 0.082546 Mg\n0.000000 0.500000 0.833628 Mg\n0.500000 0.239171 0.912411 Mg\n0.500000 0.760829 0.912411 Mg\n0.500000 0.500000 0.668334 Mg\n0.000000 0.746035 0.582546 Mg\n0.000000 0.253965 0.582546 Mg\n0.000000 0.000000 0.333628 Mg\n0.500000 0.739171 0.412411 Mg\n0.500000 0.260829 0.412411 Mg\n0.500000 0.000000 0.168334 Mg\n0.000000 0.500000 0.334185 Co\n0.000000 0.000000 0.834185 Co\n0.500000 0.500000 0.173938 Sn\n0.500000 0.000000 0.673938 Sn\n",
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{
"id": "mp-1216818",
"created_at": "2022-09-04T14:40:05.929383Z",
"structure_string": "V4 Co20 As4 O40\n1.0\n3.079496 9.671855 0.000000\n-3.079496 9.671855 0.000000\n0.000000 7.158692 12.875424\nV Co As O\n4 20 4 40\ndirect\n0.400147 0.400147 0.526699 V\n0.599853 0.599853 0.473301 V\n0.508754 0.508754 0.125656 V\n0.491246 0.491246 0.874344 V\n0.112073 0.112073 0.463795 Co\n0.887927 0.887927 0.536205 Co\n0.705492 0.705492 0.205975 Co\n0.294508 0.294508 0.794025 Co\n0.308568 0.308568 0.298499 Co\n0.691432 0.691432 0.701501 Co\n0.293934 0.790862 0.308571 Co\n0.790862 0.293934 0.308571 Co\n0.706066 0.209138 0.691429 Co\n0.209138 0.706066 0.691429 Co\n0.093393 0.093393 0.102865 Co\n0.906607 0.906607 0.897135 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.607256 0.110807 0.098055 Co\n0.110807 0.607256 0.098055 Co\n0.392744 0.889193 0.901945 Co\n0.889193 0.392744 0.901945 Co\n0.201169 0.201169 0.202272 As\n0.798831 0.798831 0.797728 As\n0.893574 0.893574 0.276685 As\n0.106426 0.106426 0.723315 As\n0.106510 0.106510 0.331606 O\n0.893490 0.893490 0.668394 O\n0.601580 0.601580 0.348688 O\n0.398420 0.398420 0.651312 O\n0.324145 0.788472 0.055037 O\n0.788472 0.324145 0.055037 O\n0.675855 0.211528 0.944963 O\n0.211528 0.675855 0.944963 O\n0.992865 0.992865 0.254859 O\n0.007135 0.007135 0.745141 O\n0.211676 0.683780 0.456441 O\n0.683780 0.211676 0.456441 O\n0.788324 0.316220 0.543559 O\n0.316220 0.788324 0.543559 O\n0.215264 0.215264 0.447376 O\n0.784736 0.784736 0.552624 O\n0.464387 0.038814 0.235782 O\n0.038814 0.464387 0.235782 O\n0.535613 0.961186 0.764218 O\n0.961186 0.535613 0.764218 O\n0.083024 0.616493 0.343921 O\n0.616493 0.083024 0.343921 O\n0.916976 0.383507 0.656079 O\n0.383507 0.916976 0.656079 O\n0.804529 0.804529 0.051478 O\n0.195471 0.195471 0.948522 O\n0.409527 0.409527 0.145363 O\n0.590473 0.590473 0.854637 O\n0.897780 0.897780 0.156276 O\n0.102220 0.102220 0.843724 O\n0.511077 0.511077 0.242802 O\n0.488923 0.488923 0.757198 O\n0.288813 0.288813 0.062427 O\n0.711187 0.711187 0.937573 O\n0.693373 0.693373 0.455922 O\n0.306627 0.306627 0.544078 O\n0.371747 0.937388 0.158852 O\n0.937388 0.371747 0.158852 O\n0.628253 0.062612 0.841148 O\n0.062612 0.628253 0.841148 O\n",
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"formula_full": "V4 Co20 As4 O40",
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{
"id": "mp-775839",
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"structure_string": "Li8 V4 F16\n1.0\n5.415755 0.000000 0.000000\n0.000000 6.049255 0.000000\n0.000000 0.000000 9.840832\nLi V F\n8 4 16\ndirect\n0.202478 0.025008 0.783068 Li\n0.814216 0.859100 0.909072 Li\n0.314216 0.640900 0.409072 Li\n0.702478 0.474992 0.283068 Li\n0.202478 0.525008 0.716932 Li\n0.814216 0.359100 0.590928 Li\n0.314216 0.140900 0.090928 Li\n0.702478 0.974992 0.216932 Li\n0.670301 0.841150 0.609634 V\n0.170301 0.658850 0.109634 V\n0.670301 0.341150 0.890366 V\n0.170301 0.158850 0.390366 V\n0.829569 0.093984 0.490762 F\n0.049535 0.930852 0.236815 F\n0.200190 0.917702 0.967700 F\n0.489712 0.715648 0.231453 F\n0.989712 0.784352 0.731453 F\n0.700190 0.582298 0.467700 F\n0.549535 0.569148 0.736815 F\n0.329569 0.406016 0.990762 F\n0.829569 0.593984 0.009238 F\n0.049535 0.430852 0.263185 F\n0.200190 0.417702 0.532300 F\n0.489712 0.215648 0.268547 F\n0.989712 0.284352 0.768547 F\n0.700190 0.082298 0.032300 F\n0.549535 0.069148 0.763185 F\n0.329569 0.906016 0.509238 F\n",
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{
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"created_at": "2022-09-04T14:40:11.821557Z",
"structure_string": "Zn3 Pd1\n1.0\n-1.883397 1.883397 4.127056\n1.883397 -1.883397 4.127056\n1.883397 1.883397 -4.127056\nZn Pd\n3 1\ndirect\n0.750000 0.250000 0.500000 Zn\n0.250000 0.750000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 Pd\n",
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{
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{
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"structure_string": "Al5 O8\n1.0\n0.000000 3.994806 3.994806\n3.994806 0.000000 3.994806\n3.994806 3.994806 0.000000\nAl O\n5 8\ndirect\n0.615726 0.128091 0.128091 Al\n0.128091 0.615726 0.128091 Al\n0.128091 0.128091 0.615726 Al\n0.128091 0.128091 0.128091 Al\n0.750000 0.750000 0.750000 Al\n0.350777 0.883074 0.883074 O\n0.883074 0.350777 0.883074 O\n0.883074 0.883074 0.350777 O\n0.883074 0.883074 0.883074 O\n0.914965 0.361678 0.361678 O\n0.361678 0.914965 0.361678 O\n0.361678 0.361678 0.914965 O\n0.361678 0.361678 0.361678 O\n",
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{
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},
{
"id": "mp-1111194",
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"structure_string": "K2 Y1 Tl1 Br6\n1.0\n0.000000 5.975299 5.975299\n5.975299 0.000000 5.975299\n5.975299 5.975299 0.000000\nK Y Tl Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Tl\n0.766252 0.233748 0.233748 Br\n0.233748 0.233748 0.766252 Br\n0.233748 0.766252 0.766252 Br\n0.233748 0.766252 0.233748 Br\n0.766252 0.233748 0.766252 Br\n0.766252 0.766252 0.233748 Br\n",
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"elements": [
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],
"chemical_system": "Br-K-Tl-Y",
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"formula_full": "K2 Y1 Tl1 Br6",
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"updated_at": "2021-11-28T01:34:46.413000Z",
"spacegroup": 225
},
{
"id": "mp-1204007",
"created_at": "2022-09-04T14:40:05.410078Z",
"structure_string": "Na40 H32 Br8 O32\n1.0\n6.589049 0.000000 0.000000\n0.000000 11.826135 0.000000\n0.000000 0.000000 18.905351\nNa H Br O\n40 32 8 32\ndirect\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.648807 0.982329 0.250000 Na\n0.851193 0.482329 0.250000 Na\n0.351193 0.017671 0.750000 Na\n0.148807 0.517671 0.750000 Na\n0.107922 0.948660 0.250000 Na\n0.392078 0.448660 0.250000 Na\n0.892078 0.051340 0.750000 Na\n0.607922 0.551340 0.750000 Na\n0.542332 0.687463 0.250000 Na\n0.957668 0.187463 0.250000 Na\n0.457668 0.312537 0.750000 Na\n0.042332 0.812537 0.750000 Na\n0.866414 0.845829 0.124786 Na\n0.633586 0.345829 0.375214 Na\n0.133586 0.154171 0.624786 Na\n0.366414 0.654171 0.875214 Na\n0.133586 0.154171 0.875214 Na\n0.366414 0.654171 0.624786 Na\n0.866414 0.845829 0.375214 Na\n0.633586 0.345829 0.124786 Na\n0.623806 0.734414 0.004580 Na\n0.876194 0.234414 0.495420 Na\n0.376194 0.265586 0.504580 Na\n0.123806 0.765586 0.995420 Na\n0.376194 0.265586 0.995420 Na\n0.123806 0.765586 0.504580 Na\n0.623806 0.734414 0.495420 Na\n0.876194 0.234414 0.004580 Na\n0.254924 0.603213 0.124309 Na\n0.245076 0.103213 0.375691 Na\n0.745076 0.396787 0.624309 Na\n0.754924 0.896787 0.875691 Na\n0.745076 0.396787 0.875691 Na\n0.754924 0.896787 0.624309 Na\n0.254924 0.603213 0.375691 Na\n0.245076 0.103213 0.124309 Na\n0.131972 0.680119 0.250000 H\n0.368028 0.180119 0.250000 H\n0.868028 0.319881 0.750000 H\n0.631972 0.819881 0.750000 H\n0.894617 0.731254 0.250000 H\n0.605383 0.231254 0.250000 H\n0.105383 0.268746 0.750000 H\n0.394617 0.768746 0.750000 H\n0.871229 0.621525 0.115615 H\n0.628771 0.121525 0.384385 H\n0.128771 0.378475 0.615615 H\n0.371229 0.878475 0.884385 H\n0.128771 0.378475 0.884385 H\n0.371229 0.878475 0.615615 H\n0.871229 0.621525 0.384385 H\n0.628771 0.121525 0.115615 H\n0.629310 0.568911 0.120460 H\n0.870690 0.068911 0.379540 H\n0.370690 0.431089 0.620460 H\n0.129310 0.931089 0.879540 H\n0.370690 0.431089 0.879540 H\n0.129310 0.931089 0.620460 H\n0.629310 0.568911 0.379540 H\n0.870690 0.068911 0.120460 H\n0.880312 0.973034 0.003193 H\n0.619688 0.473034 0.496807 H\n0.119688 0.026966 0.503193 H\n0.380312 0.526966 0.996807 H\n0.119688 0.026966 0.996807 H\n0.380312 0.526966 0.503193 H\n0.880312 0.973034 0.496807 H\n0.619688 0.473034 0.003193 H\n0.375659 0.850326 0.130930 Br\n0.124341 0.350326 0.369070 Br\n0.624341 0.149674 0.630930 Br\n0.875659 0.649674 0.869070 Br\n0.624341 0.149674 0.869070 Br\n0.875659 0.649674 0.630930 Br\n0.375659 0.850326 0.369070 Br\n0.124341 0.350326 0.130930 Br\n0.156404 0.598787 0.250000 O\n0.343596 0.098787 0.250000 O\n0.843596 0.401213 0.750000 O\n0.656404 0.901213 0.750000 O\n0.839588 0.807662 0.250000 O\n0.660412 0.307662 0.250000 O\n0.160412 0.192338 0.750000 O\n0.339588 0.692338 0.750000 O\n0.910112 0.659301 0.071815 O\n0.589888 0.159301 0.428185 O\n0.089888 0.340699 0.571815 O\n0.410112 0.840699 0.928185 O\n0.089888 0.340699 0.928185 O\n0.410112 0.840699 0.571815 O\n0.910112 0.659301 0.428185 O\n0.589888 0.159301 0.071815 O\n0.592027 0.539794 0.166827 O\n0.907973 0.039794 0.333173 O\n0.407973 0.460206 0.666827 O\n0.092027 0.960206 0.833173 O\n0.407973 0.460206 0.833173 O\n0.092027 0.960206 0.666827 O\n0.592027 0.539794 0.333173 O\n0.907973 0.039794 0.166827 O\n0.841592 0.893721 0.999842 O\n0.658408 0.393721 0.500158 O\n0.158408 0.106279 0.499842 O\n0.341592 0.606279 0.000158 O\n0.158408 0.106279 0.000158 O\n0.341592 0.606279 0.499842 O\n0.841592 0.893721 0.500158 O\n0.658408 0.393721 0.999842 O\n",
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"elements": [
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],
"chemical_system": "Br-H-Na-O",
"density": 2.3705545914368042,
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"volume": 1473.161344499133,
"volume_molar": 7.9210580167541345,
"formula_full": "Na40 H32 Br8 O32",
"formula_reduced": "Na5H4BrO4",
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"energy": -511.5506485,
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"spacegroup": 62
},
{
"id": "mp-1196423",
"created_at": "2022-09-04T14:40:05.414787Z",
"structure_string": "Sr4 Ti4 O8 F24\n1.0\n10.458404 0.000000 0.000000\n0.000000 6.174379 0.000000\n0.000000 4.663148 10.765371\nSr Ti O F\n4 4 8 24\ndirect\n0.716352 0.276787 0.554432 Sr\n0.216352 0.723213 0.945568 Sr\n0.283648 0.723213 0.445568 Sr\n0.783648 0.276787 0.054432 Sr\n0.530404 0.631843 0.751803 Ti\n0.030404 0.368157 0.748197 Ti\n0.469596 0.368157 0.248197 Ti\n0.969596 0.631843 0.251803 Ti\n0.681049 0.902704 0.998814 O\n0.181049 0.097296 0.501186 O\n0.318951 0.097296 0.001186 O\n0.818951 0.902704 0.498814 O\n0.936322 0.675582 0.907566 O\n0.436322 0.324418 0.592434 O\n0.063678 0.324418 0.092434 O\n0.563678 0.675582 0.407566 O\n0.631102 0.911754 0.698987 F\n0.131102 0.088246 0.801013 F\n0.368898 0.088246 0.301013 F\n0.868898 0.911754 0.198987 F\n0.647828 0.519602 0.662084 F\n0.147828 0.480398 0.837916 F\n0.352172 0.480398 0.337916 F\n0.852172 0.519602 0.162084 F\n0.914983 0.230897 0.673785 F\n0.414983 0.769103 0.826215 F\n0.085017 0.769103 0.326215 F\n0.585017 0.230897 0.173785 F\n0.929243 0.240346 0.897848 F\n0.429243 0.759654 0.602152 F\n0.070757 0.759654 0.102152 F\n0.570757 0.240346 0.397848 F\n0.935922 0.644547 0.700202 F\n0.435922 0.355453 0.799798 F\n0.064078 0.355453 0.299798 F\n0.564078 0.644547 0.200202 F\n0.632172 0.497813 0.894171 F\n0.132172 0.502187 0.605829 F\n0.367828 0.502187 0.105829 F\n0.867828 0.497813 0.394171 F\n",
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"formula_full": "Sr4 Ti4 O8 F24",
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}
]
}