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{
"id": "mp-1027951",
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{
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},
{
"id": "mp-1219113",
"created_at": "2022-09-04T14:48:26.699366Z",
"structure_string": "Sm4 Bi4 S12\n1.0\n4.046023 0.000000 0.000000\n0.000000 10.928310 0.000000\n0.000000 0.000000 11.042445\nSm Bi S\n4 4 12\ndirect\n0.250000 0.173116 0.491562 Sm\n0.250000 0.326884 0.991562 Sm\n0.750000 0.826884 0.508438 Sm\n0.750000 0.673116 0.008438 Sm\n0.750000 0.469324 0.674749 Bi\n0.750000 0.030676 0.174749 Bi\n0.250000 0.530676 0.325251 Bi\n0.250000 0.969324 0.825251 Bi\n0.250000 0.635184 0.544311 S\n0.250000 0.864816 0.044311 S\n0.750000 0.364816 0.455689 S\n0.750000 0.135184 0.955689 S\n0.750000 0.060332 0.615525 S\n0.750000 0.439668 0.115525 S\n0.250000 0.939668 0.384475 S\n0.250000 0.560332 0.884475 S\n0.250000 0.306204 0.726168 S\n0.250000 0.193796 0.226168 S\n0.750000 0.693796 0.273832 S\n0.750000 0.806204 0.773832 S\n",
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"density": 6.1970446135046595,
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"formula_full": "Sm4 Bi4 S12",
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},
{
"id": "mp-1222587",
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"structure_string": "Li5 Tl1 In1\n1.0\n6.997461 -2.349483 0.000000\n6.997461 2.349483 0.000000\n6.208594 0.000000 3.992229\nLi Tl In\n5 1 1\ndirect\n0.650506 0.650506 0.650506 Li\n0.346985 0.346985 0.346985 Li\n0.502185 0.502185 0.502185 Li\n0.790672 0.790672 0.790672 Li\n0.208924 0.208924 0.208924 Li\n0.072442 0.072442 0.072442 Tl\n0.928286 0.928286 0.928286 In\n",
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},
{
"id": "mp-1188848",
"created_at": "2022-09-04T14:48:26.710007Z",
"structure_string": "Sm1 Tl9 Te6\n1.0\n-9.045754 0.000000 0.000000\n0.000000 9.045754 0.000000\n4.522877 -4.522877 -6.771201\nSm Tl Te\n1 9 6\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.000000 Tl\n0.798439 0.313643 0.316640 Tl\n0.518201 0.002996 0.316640 Tl\n0.002996 0.798439 0.316640 Tl\n0.313643 0.518201 0.316640 Tl\n0.201561 0.686357 0.683360 Tl\n0.481799 0.997004 0.683360 Tl\n0.997004 0.201561 0.683360 Tl\n0.686357 0.481799 0.683360 Tl\n0.235908 0.235908 0.471815 Te\n0.764092 0.764092 0.528185 Te\n0.849896 0.322457 0.000000 Te\n0.150104 0.677543 0.000000 Te\n0.677543 0.849896 0.000000 Te\n0.322457 0.150104 0.000000 Te\n",
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"density": 8.25809793129891,
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"formula_full": "Sm1 Tl9 Te6",
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{
"id": "mp-22007",
"created_at": "2022-09-04T14:48:26.767809Z",
"structure_string": "Cs1 In5 S8\n1.0\n1.966740 9.676561 0.000000\n-1.966740 9.676561 0.000000\n0.000000 1.946145 9.263045\nCs In S\n1 5 8\ndirect\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 In\n0.650247 0.650247 0.069152 In\n0.349753 0.349753 0.930848 In\n0.710294 0.710294 0.660089 In\n0.289706 0.289706 0.339911 In\n0.167147 0.167147 0.517652 S\n0.078246 0.078246 0.196221 S\n0.921754 0.921754 0.803779 S\n0.417861 0.417861 0.135278 S\n0.582139 0.582139 0.864722 S\n0.235401 0.235401 0.847646 S\n0.764599 0.764599 0.152354 S\n0.832853 0.832853 0.482348 S\n",
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],
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"density": 4.537911505706253,
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"volume": 352.5751983353619,
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"formula_full": "Cs1 In5 S8",
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"energy": -60.94766477,
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"spacegroup": 12
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{
"id": "mp-22383",
"created_at": "2022-09-04T14:48:26.783097Z",
"structure_string": "Pu1 Co2 Si2\n1.0\n-1.934939 1.934939 4.934406\n1.934939 -1.934939 4.934406\n1.934939 1.934939 -4.934406\nPu Co Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pu\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.627547 0.627547 0.000000 Si\n0.372453 0.372453 0.000000 Si\n",
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{
"id": "mp-707377",
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"structure_string": "Rb8 H8 S8 O32\n1.0\n4.783171 0.000000 0.000000\n0.000000 14.697237 0.000000\n0.000000 7.415609 13.191864\nRb H S O\n8 8 8 32\ndirect\n0.939734 0.877567 0.909795 Rb\n0.060266 0.877567 0.409795 Rb\n0.536995 0.618333 0.838921 Rb\n0.463005 0.618333 0.338921 Rb\n0.320438 0.121005 0.591242 Rb\n0.679562 0.121005 0.091242 Rb\n0.862113 0.394873 0.677206 Rb\n0.137887 0.394873 0.177206 Rb\n0.369810 0.873149 0.619946 H\n0.630190 0.873149 0.119946 H\n0.672090 0.731199 0.551995 H\n0.327910 0.731199 0.051995 H\n0.058734 0.164866 0.782765 H\n0.941266 0.164866 0.282765 H\n0.455776 0.354488 0.888817 H\n0.544224 0.354488 0.388817 H\n0.935837 0.864764 0.677057 S\n0.064163 0.864764 0.177057 S\n0.358481 0.614765 0.596365 S\n0.641519 0.614765 0.096365 S\n0.464915 0.106472 0.848404 S\n0.535085 0.106472 0.348404 S\n0.047612 0.364550 0.945508 S\n0.952388 0.364550 0.445508 S\n0.864466 0.955856 0.687722 O\n0.135534 0.955856 0.187722 O\n0.704493 0.833404 0.632556 O\n0.295507 0.833404 0.132556 O\n0.048798 0.777536 0.770200 O\n0.951202 0.777536 0.270200 O\n0.178361 0.903191 0.592665 O\n0.821639 0.903191 0.092665 O\n0.299310 0.553481 0.545977 O\n0.700690 0.553481 0.045977 O\n0.541371 0.560806 0.684575 O\n0.458629 0.560806 0.184575 O\n0.547323 0.713119 0.511128 O\n0.452677 0.713119 0.011128 O\n0.114882 0.663963 0.612814 O\n0.885118 0.663963 0.112814 O\n0.451533 0.005799 0.849576 O\n0.548467 0.005799 0.349576 O\n0.365938 0.101953 0.941130 O\n0.634062 0.101953 0.441130 O\n0.257562 0.183140 0.758091 O\n0.742438 0.183140 0.258091 O\n0.735387 0.159482 0.812282 O\n0.264613 0.159482 0.312282 O\n0.063587 0.471653 0.927880 O\n0.936413 0.471653 0.427880 O\n0.255004 0.355192 0.867772 O\n0.744996 0.355192 0.367772 O\n0.132272 0.286305 0.048371 O\n0.867728 0.286305 0.548371 O\n0.778315 0.339286 0.915239 O\n0.221685 0.339286 0.415239 O\n",
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"volume": 927.3800950400675,
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"formula_full": "Rb8 H8 S8 O32",
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{
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"created_at": "2022-09-04T14:48:26.674194Z",
"structure_string": "Sr4 Sm2 Sb2 O12\n1.0\n6.005641 0.000000 0.000000\n0.000000 5.890463 0.000000\n0.000000 5.844671 8.398886\nSr Sm Sb O\n4 2 2 12\ndirect\n0.042593 0.238636 0.750532 Sr\n0.542593 0.761364 0.749468 Sr\n0.957407 0.761364 0.249468 Sr\n0.457407 0.238636 0.250532 Sr\n0.000000 0.500000 0.000000 Sm\n0.500000 0.500000 0.500000 Sm\n0.500000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.471210 0.320337 0.767967 O\n0.971210 0.679663 0.732033 O\n0.528790 0.679663 0.232033 O\n0.028790 0.320337 0.267967 O\n0.275833 0.138848 0.548759 O\n0.775833 0.861152 0.951241 O\n0.724167 0.861152 0.451241 O\n0.224167 0.138848 0.048759 O\n0.307545 0.770374 0.954787 O\n0.807545 0.229626 0.545213 O\n0.692455 0.229626 0.045213 O\n0.192455 0.770374 0.454787 O\n",
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{
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"created_at": "2022-09-04T14:48:26.676696Z",
"structure_string": "Ta2 Zn4 Ag2 O12\n1.0\n7.519894 0.000000 0.000000\n0.000000 5.621094 0.000000\n0.000000 1.281751 5.548530\nTa Zn Ag O\n2 4 2 12\ndirect\n0.000000 0.000000 0.500000 Ta\n0.500000 0.000000 0.500000 Ta\n0.750000 0.965921 0.054996 Zn\n0.750000 0.477165 0.541079 Zn\n0.250000 0.522835 0.458921 Zn\n0.250000 0.034079 0.945004 Zn\n0.000000 0.500000 0.000000 Ag\n0.500000 0.500000 0.000000 Ag\n0.437954 0.154099 0.156810 O\n0.576373 0.723403 0.370287 O\n0.562046 0.845901 0.843190 O\n0.076373 0.276597 0.629713 O\n0.250000 0.853754 0.549327 O\n0.423627 0.276597 0.629713 O\n0.923627 0.723403 0.370287 O\n0.062046 0.154099 0.156810 O\n0.750000 0.358896 0.907814 O\n0.937954 0.845901 0.843190 O\n0.250000 0.641104 0.092186 O\n0.750000 0.146246 0.450673 O\n",
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},
{
"id": "mp-1047431",
"created_at": "2022-09-04T14:48:26.680189Z",
"structure_string": "Zn2 Bi4 O8\n1.0\n1.657069 -5.657134 0.000000\n1.657069 5.657134 0.000000\n0.000000 0.000000 11.200120\nZn Bi O\n2 4 8\ndirect\n0.604060 0.395940 0.750000 Zn\n0.395940 0.604060 0.250000 Zn\n0.132602 0.867398 0.076790 Bi\n0.867398 0.132602 0.923210 Bi\n0.132602 0.867398 0.423210 Bi\n0.867398 0.132602 0.576790 Bi\n0.778859 0.221141 0.382604 O\n0.221141 0.778859 0.617396 O\n0.221141 0.778859 0.882604 O\n0.778859 0.221141 0.117396 O\n0.998131 0.001869 0.250000 O\n0.001869 0.998131 0.750000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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],
"chemical_system": "Bi-O-Zn",
"density": 8.657017415615362,
"density_atomic": 0.06667120515331462,
"volume": 209.98570474024163,
"volume_molar": 9.03259622523953,
"formula_full": "Zn2 Bi4 O8",
"formula_reduced": "Zn(BiO2)2",
"formula_anonymous": "AB2C4",
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"energy_per_atom": -5.515748177142856,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.72447448,
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"updated_at": "2021-11-28T01:39:45.535000Z",
"spacegroup": 63
},
{
"id": "mp-24242",
"created_at": "2022-09-04T14:48:26.698893Z",
"structure_string": "Cu4 H4 O4 F4\n1.0\n6.469159 0.000000 0.000000\n0.000000 5.076604 0.000000\n0.000000 2.221189 4.911083\nCu H O F\n4 4 4 4\ndirect\n0.379736 0.012216 0.758979 Cu\n0.879736 0.987784 0.741021 Cu\n0.620264 0.987784 0.241021 Cu\n0.120264 0.012216 0.258979 Cu\n0.135211 0.612506 0.752893 H\n0.635211 0.387494 0.747107 H\n0.864789 0.387494 0.247107 H\n0.364789 0.612506 0.252893 H\n0.360312 0.831364 0.163862 O\n0.860312 0.168636 0.336138 O\n0.639688 0.168636 0.836138 O\n0.139688 0.831364 0.663862 O\n0.391326 0.282236 0.371327 F\n0.891326 0.717764 0.128673 F\n0.608674 0.717764 0.628673 F\n0.108674 0.282236 0.871327 F\n",
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"elements": [
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],
"chemical_system": "Cu-F-H-O",
"density": 4.099770733421384,
"density_atomic": 0.09920226670194218,
"volume": 161.28663721034462,
"volume_molar": 6.070567699923432,
"formula_full": "Cu4 H4 O4 F4",
"formula_reduced": "CuHOF",
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"updated_at": "2021-11-28T01:39:08.474000Z",
"spacegroup": 14
}
]
}