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{
"id": "mp-851088",
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"formula_full": "Li10 V6 P16 O58",
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{
"id": "mp-1110678",
"created_at": "2022-09-04T14:45:39.225773Z",
"structure_string": "Rb2 Na1 Mo1 Cl6\n1.0\n0.000000 5.229608 5.229608\n5.229608 0.000000 5.229608\n5.229608 5.229608 0.000000\nRb Na Mo Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Mo\n0.764471 0.235529 0.235529 Cl\n0.235529 0.235529 0.764471 Cl\n0.235529 0.764471 0.764471 Cl\n0.235529 0.764471 0.235529 Cl\n0.764471 0.235529 0.764471 Cl\n0.764471 0.764471 0.235529 Cl\n",
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"formula_full": "Rb2 Na1 Mo1 Cl6",
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{
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"created_at": "2022-09-04T14:45:38.596622Z",
"structure_string": "In2 Cu1 Te3 Br1\n1.0\n6.225035 -0.037284 0.016057\n-0.038317 6.206008 -0.058135\n3.108954 3.025887 6.188164\nIn Cu Te Br\n2 1 3 1\ndirect\n0.997467 0.984102 0.989292 In\n0.733446 0.248183 0.521207 In\n0.527363 0.521282 0.987795 Cu\n0.900685 0.413911 0.747675 Te\n0.378682 0.825644 0.741701 Te\n0.579426 0.620148 0.270496 Te\n0.132931 0.136729 0.241834 Br\n",
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"elements": [
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"Te",
"Br"
],
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"volume": 239.84624498315674,
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"formula_full": "In2 Cu1 Te3 Br1",
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{
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"created_at": "2022-09-04T14:45:54.137469Z",
"structure_string": "Na2 Zn1 Sb2\n1.0\n6.577375 0.000000 0.000000\n0.000000 6.577375 0.000000\n0.000000 0.000000 14.691422\nNa Zn Sb\n2 1 2\ndirect\n0.000000 0.000000 0.625687 Na\n0.000000 0.000000 0.374313 Na\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.171087 Sb\n0.000000 0.000000 0.828913 Sb\n",
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{
"id": "mp-1227172",
"created_at": "2022-09-04T14:45:38.793530Z",
"structure_string": "Ce4 Mo6 O24\n1.0\n5.776896 3.820724 0.000000\n-5.776896 3.820724 0.000000\n0.000000 3.777077 11.334683\nCe Mo O\n4 6 24\ndirect\n0.204453 0.451928 0.590299 Ce\n0.548072 0.795547 0.909701 Ce\n0.451928 0.204453 0.090299 Ce\n0.795547 0.548072 0.409701 Ce\n0.711246 0.961778 0.577261 Mo\n0.038222 0.288754 0.922739 Mo\n0.375926 0.624074 0.250000 Mo\n0.288754 0.038222 0.422739 Mo\n0.624074 0.375926 0.750000 Mo\n0.961778 0.711246 0.077261 Mo\n0.062034 0.466388 0.787558 O\n0.427301 0.835796 0.111446 O\n0.715162 0.164996 0.460554 O\n0.533612 0.937966 0.712442 O\n0.835004 0.284838 0.039446 O\n0.164204 0.572699 0.388554 O\n0.702137 0.637400 0.785408 O\n0.071832 0.977244 0.102458 O\n0.389531 0.308165 0.455353 O\n0.362600 0.297863 0.714592 O\n0.691835 0.610469 0.044647 O\n0.022756 0.928168 0.397542 O\n0.572699 0.164204 0.888554 O\n0.937966 0.533612 0.212442 O\n0.284838 0.835004 0.539446 O\n0.164996 0.715162 0.960554 O\n0.466388 0.062034 0.287558 O\n0.835796 0.427301 0.611446 O\n0.928168 0.022756 0.897542 O\n0.297863 0.362600 0.214592 O\n0.610469 0.691835 0.544647 O\n0.308165 0.389531 0.955353 O\n0.637400 0.702137 0.285408 O\n0.977244 0.071832 0.602458 O\n",
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{
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"structure_string": "Sr4 Yb2 Ta2 O12\n1.0\n5.812327 0.000000 0.000000\n0.000000 6.032237 0.000000\n0.000000 0.000000 8.457771\nSr Yb Ta O\n4 2 2 12\ndirect\n0.975037 0.462286 0.249974 Sr\n0.975037 0.537714 0.750026 Sr\n0.475037 0.962286 0.250026 Sr\n0.475037 0.037714 0.749974 Sr\n0.003700 0.000000 0.000000 Yb\n0.503700 0.500000 0.500000 Yb\n0.984347 0.000000 0.500000 Ta\n0.484347 0.500000 0.000000 Ta\n0.459661 0.529762 0.235029 O\n0.459661 0.470238 0.764971 O\n0.959661 0.029762 0.264971 O\n0.959661 0.970238 0.735029 O\n0.283853 0.183672 0.492933 O\n0.283853 0.816328 0.507067 O\n0.783853 0.683672 0.007067 O\n0.783853 0.316328 0.992933 O\n0.303526 0.230820 0.019160 O\n0.303526 0.769180 0.980840 O\n0.803526 0.730820 0.480840 O\n0.803526 0.269180 0.519160 O\n",
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{
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"structure_string": "Mn1 Co4 O8\n1.0\n2.876342 4.985849 0.000000\n-2.876342 4.985849 0.000000\n0.000000 3.476785 4.864056\nMn Co O\n1 4 8\ndirect\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.262498 0.262498 0.196053 O\n0.746532 0.282192 0.214743 O\n0.282192 0.746532 0.214743 O\n0.748520 0.748520 0.211008 O\n0.251480 0.251480 0.788992 O\n0.717808 0.253468 0.785257 O\n0.253468 0.717808 0.785257 O\n0.737502 0.737502 0.803947 O\n",
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{
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"structure_string": "Ti3 Cu2 Sb1 P6 O24\n1.0\n7.560356 -4.360651 0.000000\n7.560356 4.360651 0.000000\n5.045226 0.000000 7.121794\nTi Cu Sb P O\n3 2 1 6 24\ndirect\n0.142050 0.142050 0.142050 Ti\n0.356754 0.356754 0.356754 Ti\n0.641669 0.641669 0.641669 Ti\n0.005944 0.005944 0.005944 Cu\n0.499857 0.499857 0.499857 Cu\n0.857228 0.857228 0.857228 Sb\n0.453168 0.747878 0.043378 P\n0.747878 0.043378 0.453168 P\n0.961278 0.535647 0.254367 P\n0.254367 0.961278 0.535647 P\n0.535647 0.254367 0.961278 P\n0.043378 0.453168 0.747878 P\n0.490201 0.311903 0.122494 O\n0.122494 0.490201 0.311903 O\n0.265142 0.914960 0.060148 O\n0.311903 0.122494 0.490201 O\n0.606258 0.800475 0.024248 O\n0.430918 0.581694 0.229921 O\n0.914960 0.060148 0.265142 O\n0.581694 0.229921 0.430918 O\n0.000377 0.375923 0.195557 O\n0.229921 0.430918 0.581694 O\n0.950368 0.727989 0.092511 O\n0.195557 0.000377 0.375923 O\n0.800475 0.024248 0.606258 O\n0.060148 0.265142 0.914960 O\n0.771795 0.554799 0.419196 O\n0.024248 0.606258 0.800475 O\n0.419196 0.771795 0.554799 O\n0.092511 0.950368 0.727989 O\n0.554799 0.419196 0.771795 O\n0.375923 0.195557 0.000377 O\n0.697550 0.874418 0.501935 O\n0.727989 0.092511 0.950368 O\n0.874418 0.501935 0.697550 O\n0.501935 0.697550 0.874418 O\n",
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{
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{
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"structure_string": "Bi3 P2 O10\n1.0\n5.565872 0.000000 0.000000\n-0.785913 6.748404 0.000000\n-2.328531 -2.478213 6.192543\nBi P O\n3 2 10\ndirect\n0.601076 0.823243 0.246054 Bi\n0.264472 0.589989 0.674993 Bi\n0.018174 0.997693 0.991722 Bi\n0.615351 0.388804 0.334599 P\n0.249124 0.055809 0.579075 P\n0.085508 0.910608 0.654704 O\n0.195102 0.728339 0.983720 O\n0.660165 0.771145 0.934634 O\n0.056959 0.026957 0.346090 O\n0.381187 0.486001 0.360843 O\n0.492203 0.972220 0.576184 O\n0.826307 0.418944 0.555633 O\n0.735722 0.504532 0.217482 O\n0.502622 0.145589 0.194245 O\n0.319057 0.289787 0.735988 O\n",
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"elements": [
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"P",
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],
"chemical_system": "Bi-O-P",
"density": 6.0602909244589505,
"density_atomic": 0.06448934106165388,
"volume": 232.59657724924676,
"volume_molar": 9.338195523261183,
"formula_full": "Bi3 P2 O10",
"formula_reduced": "Bi3(PO5)2",
"formula_anonymous": "A2B3C10",
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"updated_at": "2021-11-28T01:37:05.295000Z",
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},
{
"id": "mp-1022207",
"created_at": "2022-09-04T14:45:39.015348Z",
"structure_string": "Mg6 Fe1 C1\n1.0\n4.117216 -4.659396 0.000000\n4.117216 4.659396 0.000000\n0.000000 0.000000 3.762081\nMg Fe C\n6 1 1\ndirect\n0.393353 0.106726 0.500000 Mg\n0.893274 0.606647 0.500000 Mg\n0.203164 0.434133 0.000000 Mg\n0.565867 0.796836 0.000000 Mg\n0.699898 0.300102 0.000000 Mg\n0.100829 0.899171 0.000000 Mg\n0.894900 0.105100 0.500000 Fe\n0.248719 0.751281 0.500000 C\n",
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"formula_full": "Mg6 Fe1 C1",
"formula_reduced": "Mg6FeC",
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},
{
"id": "mp-1218901",
"created_at": "2022-09-04T14:45:39.487595Z",
"structure_string": "Sr3 U6 O28\n1.0\n6.926091 0.000000 0.000000\n-3.429765 9.160686 0.000000\n-3.432510 -1.371755 9.083576\nSr U O\n3 6 28\ndirect\n0.968975 0.912202 0.053700 Sr\n0.022643 0.458346 0.600882 Sr\n0.333977 0.268189 0.406396 Sr\n0.305830 0.856074 0.481786 U\n0.306825 0.341518 0.996515 U\n0.660944 0.170713 0.807122 U\n0.661024 0.666863 0.311680 U\n0.016032 0.034278 0.660837 U\n0.015393 0.519739 0.174719 U\n0.265938 0.985930 0.336965 O\n0.289647 0.481041 0.866523 O\n0.671743 0.299099 0.658941 O\n0.663465 0.783820 0.160799 O\n0.062463 0.197486 0.551076 O\n0.016217 0.662108 0.046882 O\n0.325206 0.028954 0.641207 O\n0.325226 0.497941 0.172255 O\n0.413039 0.726630 0.361329 O\n0.413682 0.220709 0.867344 O\n0.907448 0.854842 0.483770 O\n0.907259 0.342265 0.995850 O\n0.659935 0.989153 0.602433 O\n0.660048 0.462959 0.128432 O\n0.996165 0.682096 0.324881 O\n0.996901 0.187187 0.820440 O\n0.715084 0.077796 0.217306 O\n0.435255 0.482715 0.622164 O\n0.920500 0.097026 0.233372 O\n0.800112 0.597147 0.737652 O\n0.692199 0.158489 0.307559 O\n0.605430 0.583585 0.726163 O\n0.287234 0.723916 0.619258 O\n0.269190 0.194818 0.124764 O\n0.665034 0.018421 0.922026 O\n0.674699 0.518036 0.438840 O\n0.013423 0.906569 0.803286 O\n0.056015 0.408890 0.337399 O\n",
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"elements": [
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"chemical_system": "O-Sr-U",
"density": 6.162972359889002,
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"formula_full": "Sr3 U6 O28",
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"energy": -301.63362949,
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}
]
}