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{
"id": "mp-1522813",
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"structure_string": "Ba1 Ca1 Nd1 Bi1 O6\n1.0\n0.000000 -4.401607 -4.401607\n4.401607 0.000000 -4.401607\n4.401607 -4.401607 0.000000\nBa Ca Nd Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Nd\n0.000000 -0.000000 -0.000000 Bi\n0.760255 0.239745 0.239745 O\n0.239745 0.760255 0.760255 O\n0.760255 0.239745 0.760255 O\n0.239745 0.760255 0.239745 O\n0.760255 0.760255 0.239745 O\n0.239745 0.239745 0.760255 O\n",
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{
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"volume": 129.22355811020665,
"volume_molar": 7.782024564477041,
"formula_full": "Sr1 Mg1 Sn1 W1 O6",
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"spacegroup": 216
},
{
"id": "mp-12948",
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"structure_string": "Na2 Mg2 F6\n1.0\n1.520875 -5.061378 0.000000\n1.520875 5.061378 0.000000\n0.000000 0.000000 7.460340\nNa Mg F\n2 2 6\ndirect\n0.742943 0.257056 0.750000 Na\n0.257056 0.742943 0.250000 Na\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.626451 0.373549 0.443071 F\n0.373549 0.626451 0.943071 F\n0.626451 0.373549 0.056929 F\n0.373549 0.626451 0.556929 F\n0.071197 0.928803 0.750000 F\n0.928803 0.071197 0.250000 F\n",
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"formula_full": "Na2 Mg2 F6",
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"updated_at": "2021-11-28T01:36:16.212000Z",
"spacegroup": 63
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{
"id": "mp-697260",
"created_at": "2022-09-04T14:44:42.720054Z",
"structure_string": "Cd4 H32 C8 S8 Br8 N16\n1.0\n6.121600 0.000000 0.000000\n0.000000 13.172601 0.000000\n0.000000 0.000000 13.810666\nCd H C S Br N\n4 32 8 8 8 16\ndirect\n0.717676 0.155013 0.250000 Cd\n0.782324 0.655013 0.250000 Cd\n0.282324 0.844987 0.750000 Cd\n0.217676 0.344987 0.750000 Cd\n0.618291 0.123064 0.651630 H\n0.881709 0.623064 0.848370 H\n0.381709 0.876936 0.151630 H\n0.118291 0.376936 0.348370 H\n0.381709 0.876936 0.348370 H\n0.118291 0.376936 0.151630 H\n0.618291 0.123064 0.848370 H\n0.881709 0.623064 0.651630 H\n0.890938 0.104344 0.616918 H\n0.609062 0.604344 0.883082 H\n0.109062 0.895656 0.116918 H\n0.390938 0.395656 0.383082 H\n0.109062 0.895656 0.383082 H\n0.390938 0.395656 0.116918 H\n0.890938 0.104344 0.883082 H\n0.609062 0.604344 0.616918 H\n0.351031 0.142114 0.543568 H\n0.148969 0.642114 0.956432 H\n0.648969 0.857886 0.043568 H\n0.851031 0.357886 0.456432 H\n0.648969 0.857886 0.456432 H\n0.851031 0.357886 0.043568 H\n0.351031 0.142114 0.956432 H\n0.148969 0.642114 0.543568 H\n0.397923 0.138035 0.418481 H\n0.102077 0.638035 0.081519 H\n0.602077 0.861965 0.918481 H\n0.897923 0.361965 0.581519 H\n0.602077 0.861965 0.581519 H\n0.897923 0.361965 0.918481 H\n0.397923 0.138035 0.081519 H\n0.102077 0.638035 0.418481 H\n0.669454 0.119956 0.505555 C\n0.830546 0.619956 0.994445 C\n0.330546 0.880044 0.005555 C\n0.169454 0.380044 0.494445 C\n0.330546 0.880044 0.494445 C\n0.169454 0.380044 0.005555 C\n0.669454 0.119956 0.994445 C\n0.830546 0.619956 0.505555 C\n0.866184 0.104412 0.417641 S\n0.633816 0.604412 0.082359 S\n0.133816 0.895588 0.917641 S\n0.366184 0.395588 0.582359 S\n0.133816 0.895588 0.582359 S\n0.366184 0.395588 0.917641 S\n0.866184 0.104412 0.082359 S\n0.633816 0.604412 0.417641 S\n0.744825 0.361275 0.250000 Br\n0.755175 0.861275 0.250000 Br\n0.255175 0.638725 0.750000 Br\n0.244825 0.138725 0.750000 Br\n0.286282 0.122471 0.250000 Br\n0.213718 0.622471 0.250000 Br\n0.713718 0.877529 0.750000 Br\n0.786282 0.377529 0.750000 Br\n0.732307 0.116319 0.598117 N\n0.767693 0.616319 0.901883 N\n0.267693 0.883681 0.098117 N\n0.232307 0.383681 0.401883 N\n0.267693 0.883681 0.401883 N\n0.232307 0.383681 0.098117 N\n0.732307 0.116319 0.901883 N\n0.767693 0.616319 0.598117 N\n0.457864 0.135588 0.487429 N\n0.042136 0.635588 0.012571 N\n0.542136 0.864412 0.987429 N\n0.957864 0.364412 0.512571 N\n0.542136 0.864412 0.512571 N\n0.957864 0.364412 0.987429 N\n0.457864 0.135588 0.012571 N\n0.042136 0.635588 0.487429 N\n",
"nsites": 76,
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"elements": [
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"C",
"S",
"Br",
"N"
],
"chemical_system": "Br-C-Cd-H-N-S",
"density": 2.5316023337344737,
"density_atomic": 0.06824368731690401,
"volume": 1113.6561195334875,
"volume_molar": 8.824465671139537,
"formula_full": "Cd4 H32 C8 S8 Br8 N16",
"formula_reduced": "CdH8C2S2(BrN2)2",
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"energy": -405.95766029,
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"updated_at": "2021-11-28T01:36:40.953000Z",
"spacegroup": 62
},
{
"id": "mp-1227965",
"created_at": "2022-09-04T14:43:21.023765Z",
"structure_string": "Ba1 Bi1 Cl1 O2\n1.0\n-2.048262 2.048262 6.904244\n2.048262 -2.048262 6.904244\n2.048262 2.048262 -6.904244\nBa Bi Cl O\n1 1 1 2\ndirect\n0.862346 0.862346 0.000000 Ba\n0.172994 0.172994 0.000000 Bi\n0.481167 0.481167 0.000000 Cl\n0.741746 0.241746 0.500000 O\n0.241746 0.741746 0.500000 O\n",
"nsites": 5,
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"elements": [
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],
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"volume": 115.86363201347203,
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"formula_full": "Ba1 Bi1 Cl1 O2",
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{
"id": "mp-776154",
"created_at": "2022-09-04T14:43:15.441299Z",
"structure_string": "Al4 Fe4 O12\n1.0\n4.868112 0.000063 0.000002\n0.000066 5.121179 0.000003\n0.000002 0.000004 7.339769\nAl Fe O\n4 4 12\ndirect\n0.000000 0.500001 0.000000 Al\n0.000000 0.500001 0.500000 Al\n0.500001 0.000000 0.000000 Al\n0.500001 0.000000 0.500000 Al\n0.476285 0.436926 0.750002 Fe\n0.523715 0.563071 0.249999 Fe\n0.023741 0.936918 0.750003 Fe\n0.976260 0.063076 0.250000 Fe\n0.138329 0.436511 0.250000 O\n0.361672 0.936500 0.250000 O\n0.638328 0.063502 0.750000 O\n0.861671 0.563489 0.749999 O\n0.190029 0.193649 0.571665 O\n0.190029 0.193648 0.928336 O\n0.309977 0.693647 0.928332 O\n0.309976 0.693648 0.571667 O\n0.690023 0.306353 0.071668 O\n0.690023 0.306354 0.428333 O\n0.809970 0.806353 0.071663 O\n0.809971 0.806353 0.428335 O\n",
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"formula_full": "Al4 Fe4 O12",
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{
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"created_at": "2022-09-04T14:42:57.580231Z",
"structure_string": "Sr2 Y1 Nb1 O6\n1.0\n0.000000 -4.222384 -4.222384\n4.222384 0.000000 -4.222384\n4.222384 -4.222384 0.000000\nSr Y Nb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Y\n-0.000000 0.000000 -0.000000 Nb\n0.762304 0.237696 0.237696 O\n0.237696 0.762304 0.762304 O\n0.762304 0.237696 0.762304 O\n0.237696 0.762304 0.237696 O\n0.762304 0.762304 0.237696 O\n0.237696 0.237696 0.762304 O\n",
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{
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"created_at": "2022-09-04T14:43:01.711035Z",
"structure_string": "Sb4 O4 F4\n1.0\n3.572746 0.000000 0.000000\n0.000000 4.348989 0.000000\n0.000000 0.000000 12.576527\nSb O F\n4 4 4\ndirect\n0.250000 0.330281 0.152007 Sb\n0.750000 0.830281 0.347993 Sb\n0.250000 0.169719 0.652007 Sb\n0.750000 0.669719 0.847993 Sb\n0.750000 0.468872 0.248342 O\n0.250000 0.968872 0.251658 O\n0.750000 0.031128 0.748342 O\n0.250000 0.531128 0.751658 O\n0.750000 0.069035 0.088607 F\n0.250000 0.569035 0.411393 F\n0.750000 0.430965 0.588607 F\n0.250000 0.930965 0.911393 F\n",
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"volume": 195.41197692253272,
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"formula_full": "Sb4 O4 F4",
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{
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"structure_string": "Mn2 H20 S2 O18\n1.0\n6.179864 0.000000 0.000000\n2.160962 5.952557 0.000000\n1.603329 2.344940 10.585514\nMn H S O\n2 20 2 18\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.729471 0.898090 0.852185 H\n0.270529 0.101910 0.147815 H\n0.764772 0.709223 0.982432 H\n0.235228 0.290777 0.017568 H\n0.639349 0.360599 0.872135 H\n0.360651 0.639401 0.127865 H\n0.879508 0.344076 0.792620 H\n0.120492 0.655924 0.207380 H\n0.621289 0.337419 0.628540 H\n0.378711 0.662581 0.371460 H\n0.544494 0.612834 0.613369 H\n0.455506 0.387166 0.386631 H\n0.818749 0.872470 0.625477 H\n0.181251 0.127530 0.374523 H\n0.092089 0.824442 0.605720 H\n0.907911 0.175558 0.394280 H\n0.286131 0.613644 0.867937 H\n0.713869 0.386356 0.132063 H\n0.269462 0.419335 0.807731 H\n0.730538 0.580665 0.192269 H\n0.343166 0.025736 0.714265 S\n0.656834 0.974264 0.285735 S\n0.285787 0.919407 0.847886 O\n0.714213 0.080593 0.152114 O\n0.172698 0.262282 0.679501 O\n0.827302 0.737718 0.320499 O\n0.337679 0.879162 0.628843 O\n0.662321 0.120838 0.371157 O\n0.579313 0.048384 0.704746 O\n0.420687 0.951616 0.295254 O\n0.834104 0.816673 0.921016 O\n0.165896 0.183327 0.078984 O\n0.808466 0.320822 0.878932 O\n0.191534 0.679178 0.121068 O\n0.674055 0.473570 0.600714 O\n0.325945 0.526430 0.399286 O\n0.965200 0.770235 0.593919 O\n0.034800 0.229765 0.406081 O\n0.339718 0.445308 0.875043 O\n0.660282 0.554692 0.124957 O\n",
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"formula_full": "Mn2 H20 S2 O18",
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{
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]
}