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{
"id": "mp-571538",
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"structure_string": "Cd10 I20\n1.0\n2.167801 -3.754742 0.000000\n2.167801 3.754742 0.000000\n0.000000 0.000000 74.052815\nCd I\n10 20\ndirect\n0.000000 0.000000 0.225002 Cd\n0.666667 0.333333 0.925002 Cd\n0.000000 0.000000 0.024995 Cd\n0.333333 0.666667 0.824986 Cd\n0.000000 0.000000 0.425008 Cd\n0.666667 0.333333 0.525002 Cd\n0.666667 0.333333 0.725000 Cd\n0.666667 0.333333 0.325015 Cd\n0.666667 0.333333 0.124984 Cd\n0.333333 0.666667 0.624975 Cd\n0.333333 0.666667 0.101691 I\n0.666667 0.333333 0.448301 I\n0.000000 0.000000 0.648274 I\n0.333333 0.666667 0.301730 I\n0.000000 0.000000 0.948296 I\n0.333333 0.666667 0.201722 I\n0.333333 0.666667 0.401729 I\n0.000000 0.000000 0.348309 I\n0.000000 0.000000 0.548294 I\n0.333333 0.666667 0.901715 I\n0.666667 0.333333 0.801692 I\n0.000000 0.000000 0.148283 I\n0.333333 0.666667 0.001710 I\n0.666667 0.333333 0.048291 I\n0.000000 0.000000 0.848285 I\n0.666667 0.333333 0.601677 I\n0.666667 0.333333 0.248299 I\n0.333333 0.666667 0.501723 I\n0.333333 0.666667 0.701716 I\n0.000000 0.000000 0.748294 I\n",
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{
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"structure_string": "Sm2 Mn2 Si2\n1.0\n3.971971 0.000000 0.000000\n0.000000 3.971971 0.000000\n0.000000 0.000000 7.332902\nSm Mn Si\n2 2 2\ndirect\n0.000000 0.500000 0.327304 Sm\n0.500000 0.000000 0.672696 Sm\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.808638 Si\n0.500000 0.000000 0.191362 Si\n",
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"formula_full": "Sm2 Mn2 Si2",
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"spacegroup": 129
},
{
"id": "mp-1018094",
"created_at": "2022-09-04T14:44:20.284554Z",
"structure_string": "Ba1 Ga1 Sn1 H1\n1.0\n2.304672 -3.991809 0.000000\n2.304672 3.991809 0.000000\n0.000000 0.000000 5.398081\nBa Ga Sn H\n1 1 1 1\ndirect\n0.333333 0.666667 0.000150 Ba\n0.000000 0.000000 0.586706 Ga\n0.666667 0.333333 0.459253 Sn\n0.000000 0.000000 0.910192 H\n",
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"formula_full": "Ba1 Ga1 Sn1 H1",
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{
"id": "mp-1197098",
"created_at": "2022-09-04T14:44:22.855808Z",
"structure_string": "Sr4 H8 C8 O16\n1.0\n7.222138 0.000000 0.000000\n0.000000 7.222138 0.000000\n0.000000 0.000000 10.543950\nSr H C O\n4 8 8 16\ndirect\n0.766230 0.233770 0.250000 Sr\n0.233770 0.766230 0.750000 Sr\n0.733770 0.733770 0.000000 Sr\n0.266230 0.266230 0.500000 Sr\n0.802018 0.144908 0.633852 H\n0.197982 0.855092 0.133852 H\n0.644908 0.697982 0.383852 H\n0.355092 0.302018 0.883852 H\n0.855092 0.197982 0.866148 H\n0.144908 0.802018 0.366148 H\n0.697982 0.644908 0.616148 H\n0.302018 0.355092 0.116148 H\n0.776403 0.227037 0.546195 C\n0.223597 0.772963 0.046195 C\n0.727037 0.723597 0.296195 C\n0.272963 0.276403 0.796195 C\n0.772963 0.223597 0.953805 C\n0.227037 0.776403 0.453805 C\n0.723597 0.727037 0.703805 C\n0.276403 0.272963 0.203805 C\n0.915937 0.264636 0.476707 O\n0.084063 0.735364 0.976707 O\n0.764636 0.584063 0.226707 O\n0.235364 0.415937 0.726707 O\n0.735364 0.084063 0.023293 O\n0.264636 0.915937 0.523293 O\n0.584063 0.764636 0.773293 O\n0.415937 0.235364 0.273293 O\n0.612545 0.272347 0.519530 O\n0.387455 0.727653 0.019530 O\n0.772347 0.887455 0.269530 O\n0.227653 0.112545 0.769530 O\n0.727653 0.387455 0.980470 O\n0.272347 0.612545 0.480470 O\n0.887455 0.772347 0.730470 O\n0.112545 0.227653 0.230470 O\n",
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"volume": 549.9648117929034,
"volume_molar": 9.19990419351048,
"formula_full": "Sr4 H8 C8 O16",
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"spacegroup": 92
},
{
"id": "mp-23465",
"created_at": "2022-09-04T14:44:20.518221Z",
"structure_string": "Cs2 Te1 Cl6\n1.0\n0.000000 5.428022 5.428022\n5.428022 0.000000 5.428022\n5.428022 5.428022 0.000000\nCs Te Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 Te\n0.763307 0.236693 0.763307 Cl\n0.236693 0.236693 0.763307 Cl\n0.763307 0.763307 0.236693 Cl\n0.236693 0.763307 0.236693 Cl\n0.236693 0.763307 0.763307 Cl\n0.763307 0.236693 0.236693 Cl\n",
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"elements": [
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"volume": 319.85621466005097,
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"formula_full": "Cs2 Te1 Cl6",
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"formula_anonymous": "AB2C6",
"energy": -31.51596939,
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},
{
"id": "mp-1196974",
"created_at": "2022-09-04T14:44:20.565532Z",
"structure_string": "Sr4 Co8 B4 P4 O28\n1.0\n9.085707 0.000000 0.000000\n0.000000 6.529620 0.000000\n0.000000 3.662879 9.478284\nSr Co B P O\n4 8 4 4 28\ndirect\n0.703036 0.164547 0.485973 Sr\n0.203036 0.835453 0.014027 Sr\n0.296964 0.835453 0.514027 Sr\n0.796964 0.164547 0.985973 Sr\n0.821616 0.708298 0.855406 Co\n0.321616 0.291702 0.644594 Co\n0.178384 0.291702 0.144594 Co\n0.678384 0.708298 0.355406 Co\n0.053637 0.430335 0.379303 Co\n0.553637 0.569665 0.120697 Co\n0.946363 0.569665 0.620697 Co\n0.446363 0.430335 0.879303 Co\n0.622675 0.535822 0.670162 B\n0.122675 0.464178 0.829838 B\n0.377325 0.464178 0.329838 B\n0.877325 0.535822 0.170162 B\n0.008990 0.041258 0.691377 P\n0.508990 0.958742 0.808623 P\n0.991010 0.958742 0.308623 P\n0.491010 0.041258 0.191377 P\n0.955008 0.271133 0.590646 O\n0.455008 0.728867 0.909354 O\n0.044992 0.728867 0.409354 O\n0.544992 0.271133 0.090646 O\n0.977038 0.989710 0.850694 O\n0.477038 0.010290 0.649306 O\n0.022962 0.010290 0.149306 O\n0.522962 0.989710 0.350694 O\n0.912575 0.876297 0.647525 O\n0.412575 0.123703 0.852475 O\n0.087425 0.123703 0.352475 O\n0.587425 0.876297 0.147525 O\n0.664133 0.496464 0.809154 O\n0.164133 0.503536 0.690846 O\n0.335867 0.503536 0.190846 O\n0.835867 0.496464 0.309154 O\n0.972174 0.469171 0.853281 O\n0.472174 0.530829 0.646719 O\n0.027826 0.530829 0.146719 O\n0.527826 0.469171 0.353281 O\n0.176240 0.015751 0.674559 O\n0.676240 0.984249 0.825441 O\n0.823760 0.984249 0.325441 O\n0.323760 0.015751 0.174559 O\n0.773268 0.576935 0.065041 O\n0.273268 0.423065 0.434959 O\n0.226732 0.423065 0.934959 O\n0.726732 0.576935 0.565041 O\n",
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"formula_full": "Sr4 Co8 B4 P4 O28",
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{
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"structure_string": "Li2 Nb2 O6\n1.0\n5.080433 -2.642424 0.000000\n5.080433 2.642424 0.000000\n3.706062 0.000000 4.365583\nLi Nb O\n2 2 6\ndirect\n0.637810 0.637810 0.637810 Li\n0.362190 0.362190 0.362190 Li\n0.855609 0.855609 0.855609 Nb\n0.144391 0.144391 0.144391 Nb\n0.783916 0.045837 0.437851 O\n0.437851 0.783916 0.045837 O\n0.045837 0.437851 0.783916 O\n0.216084 0.954163 0.562149 O\n0.562149 0.216084 0.954163 O\n0.954163 0.562149 0.216084 O\n",
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{
"id": "mp-1200486",
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"structure_string": "Ba8 Sn4 Se20\n1.0\n0.000000 -9.071303 0.000000\n-8.775763 0.000000 3.731563\n-8.838288 0.000000 -9.041048\nBa Sn Se\n8 4 20\ndirect\n0.136958 0.744384 0.176367 Ba\n0.636958 0.755616 0.323633 Ba\n0.863042 0.255616 0.823633 Ba\n0.363042 0.244384 0.676367 Ba\n0.626244 0.309491 0.153918 Ba\n0.126244 0.190509 0.346082 Ba\n0.373756 0.690509 0.846082 Ba\n0.873756 0.809491 0.653918 Ba\n0.793291 0.355286 0.482314 Sn\n0.293291 0.144714 0.017686 Sn\n0.206709 0.644714 0.517686 Sn\n0.706709 0.855286 0.982314 Sn\n0.321843 0.498722 0.403965 Se\n0.821843 0.001278 0.096035 Se\n0.678157 0.501278 0.596035 Se\n0.178157 0.998722 0.903965 Se\n0.508172 0.679954 0.104199 Se\n0.008172 0.820046 0.395801 Se\n0.491828 0.320046 0.895801 Se\n0.991828 0.179954 0.604199 Se\n0.872792 0.487508 0.276262 Se\n0.372791 0.012492 0.223738 Se\n0.127209 0.512492 0.723738 Se\n0.627208 0.987508 0.776262 Se\n0.575631 0.197205 0.443117 Se\n0.075631 0.302795 0.056883 Se\n0.424369 0.802795 0.556883 Se\n0.924369 0.697205 0.943117 Se\n0.759586 0.040861 0.400250 Se\n0.259586 0.459139 0.099750 Se\n0.240414 0.959139 0.599750 Se\n0.740414 0.540861 0.900250 Se\n",
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"formula_full": "Ba8 Sn4 Se20",
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{
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"structure_string": "Th6 Co1 Br15\n1.0\n-5.875306 5.875306 5.875306\n5.875306 -5.875306 5.875306\n5.875306 5.875306 -5.875306\nTh Co Br\n6 1 15\ndirect\n0.762635 0.762635 0.000000 Th\n0.237365 0.000000 0.237365 Th\n0.762635 0.000000 0.762635 Th\n0.000000 0.762635 0.762635 Th\n0.000000 0.237365 0.237365 Th\n0.237365 0.237365 0.000000 Th\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Br\n0.000000 0.500000 0.500000 Br\n0.500000 0.500000 0.000000 Br\n0.501109 0.750554 0.750554 Br\n0.750554 0.000000 0.249446 Br\n0.498891 0.249446 0.249446 Br\n0.249446 0.249446 0.498891 Br\n0.249446 0.750554 0.000000 Br\n0.000000 0.249446 0.750554 Br\n0.000000 0.750554 0.249446 Br\n0.249446 0.000000 0.750554 Br\n0.249446 0.498891 0.249446 Br\n0.750554 0.249446 0.000000 Br\n0.750554 0.501109 0.750554 Br\n0.750554 0.750554 0.501109 Br\n",
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{
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"structure_string": "Ba2 Zn1 N2\n1.0\n-2.110529 2.110529 6.527481\n2.110529 -2.110529 6.527481\n2.110529 2.110529 -6.527481\nBa Zn N\n2 1 2\ndirect\n0.655391 0.655391 0.000000 Ba\n0.344609 0.344609 0.000000 Ba\n0.000000 0.000000 0.000000 Zn\n0.858455 0.858455 0.000000 N\n0.141545 0.141545 0.000000 N\n",
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{
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"created_at": "2022-09-04T14:44:20.281276Z",
"structure_string": "Sr20 Au20\n1.0\n4.819416 0.000000 0.000000\n0.000000 6.233213 0.000000\n0.000000 2.970550 40.317460\nSr Au\n20 20\ndirect\n0.750000 0.941845 0.086424 Sr\n0.250000 0.058155 0.913576 Sr\n0.750000 0.659453 0.186316 Sr\n0.250000 0.340547 0.813684 Sr\n0.750000 0.842805 0.286563 Sr\n0.250000 0.157195 0.713437 Sr\n0.750000 0.035730 0.386353 Sr\n0.250000 0.964270 0.613647 Sr\n0.750000 0.762777 0.486359 Sr\n0.250000 0.237223 0.513641 Sr\n0.750000 0.478106 0.586085 Sr\n0.250000 0.521894 0.413915 Sr\n0.750000 0.655012 0.686002 Sr\n0.250000 0.344988 0.313998 Sr\n0.750000 0.853244 0.786055 Sr\n0.250000 0.146756 0.213945 Sr\n0.750000 0.573722 0.886077 Sr\n0.250000 0.426278 0.113923 Sr\n0.750000 0.749243 0.986258 Sr\n0.250000 0.250757 0.013742 Sr\n0.750000 0.455879 0.057959 Au\n0.250000 0.544121 0.942041 Au\n0.750000 0.173583 0.158225 Au\n0.250000 0.826417 0.841775 Au\n0.750000 0.355523 0.258170 Au\n0.250000 0.644477 0.741830 Au\n0.750000 0.549329 0.358248 Au\n0.250000 0.450671 0.641752 Au\n0.750000 0.274701 0.457921 Au\n0.250000 0.725299 0.542079 Au\n0.750000 0.992534 0.557827 Au\n0.250000 0.007466 0.442173 Au\n0.750000 0.168848 0.657551 Au\n0.250000 0.831152 0.342449 Au\n0.750000 0.364640 0.757596 Au\n0.250000 0.635360 0.242404 Au\n0.750000 0.089459 0.857648 Au\n0.250000 0.910541 0.142352 Au\n0.750000 0.262366 0.957878 Au\n0.250000 0.737634 0.042122 Au\n",
"nsites": 40,
"nelements": 2,
"elements": [
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],
"chemical_system": "Au-Sr",
"density": 7.80358106533422,
"density_atomic": 0.03302633978046494,
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"volume_molar": 18.234357182875268,
"formula_full": "Sr20 Au20",
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"updated_at": "2021-11-28T01:36:37.885000Z",
"spacegroup": 11
},
{
"id": "mp-1194897",
"created_at": "2022-09-04T14:44:23.602617Z",
"structure_string": "Na8 Lu4 C8 O24 F4\n1.0\n3.044761 8.738519 0.000000\n-3.044761 8.738519 0.000000\n0.000000 0.746278 11.272738\nNa Lu C O F\n8 4 8 24 4\ndirect\n0.483476 0.294290 0.882025 Na\n0.705710 0.516524 0.617975 Na\n0.516524 0.705710 0.117975 Na\n0.294290 0.483476 0.382025 Na\n0.833031 0.648423 0.858543 Na\n0.351577 0.166969 0.641457 Na\n0.166969 0.351577 0.141457 Na\n0.648423 0.833031 0.358543 Na\n0.093705 0.784931 0.629750 Lu\n0.215069 0.906295 0.870250 Lu\n0.906295 0.215069 0.370250 Lu\n0.784931 0.093705 0.129750 Lu\n0.640465 0.234980 0.615875 C\n0.765020 0.359535 0.884125 C\n0.359535 0.765020 0.384125 C\n0.234980 0.640465 0.115875 C\n0.874351 0.712737 0.580599 C\n0.287263 0.125649 0.919401 C\n0.125649 0.287263 0.419401 C\n0.712737 0.874351 0.080599 C\n0.428176 0.420542 0.586012 O\n0.579458 0.571824 0.913988 O\n0.571824 0.579458 0.413988 O\n0.420542 0.428176 0.086012 O\n0.698233 0.095339 0.699633 O\n0.904661 0.301767 0.800367 O\n0.301767 0.904661 0.300367 O\n0.095339 0.698233 0.199633 O\n0.188392 0.825186 0.437222 O\n0.174814 0.811608 0.062778 O\n0.811608 0.174814 0.562778 O\n0.825186 0.188392 0.937222 O\n0.997358 0.615134 0.677462 O\n0.384866 0.002642 0.822538 O\n0.002642 0.384866 0.322538 O\n0.615134 0.997358 0.177462 O\n0.927521 0.773804 0.498580 O\n0.226196 0.072479 0.001420 O\n0.072479 0.226196 0.501420 O\n0.773804 0.927521 0.998580 O\n0.708099 0.754742 0.567364 O\n0.245258 0.291901 0.932636 O\n0.291901 0.245258 0.432636 O\n0.754742 0.708099 0.067364 O\n0.179329 0.705253 0.818940 F\n0.294747 0.820671 0.681060 F\n0.820671 0.294747 0.181060 F\n0.705253 0.179329 0.318940 F\n",
"nsites": 48,
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"elements": [
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"C",
"O",
"F"
],
"chemical_system": "C-F-Lu-Na-O",
"density": 3.98580628765169,
"density_atomic": 0.08001856991287237,
"volume": 599.8607579748607,
"volume_molar": 7.525929001926883,
"formula_full": "Na8 Lu4 C8 O24 F4",
"formula_reduced": "Na2LuC2O6F",
"formula_anonymous": "ABC2D2E6",
"energy": -354.36460040000003,
"energy_per_atom": -7.382595841666667,
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"updated_at": "2021-11-28T01:36:41.689000Z",
"spacegroup": 15
}
]
}