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{
"id": "mp-1019541",
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"structure_string": "Ba1 Ca3 O4\n1.0\n5.108246 0.000000 0.000000\n0.000000 5.108246 0.000000\n0.000000 0.000000 5.108246\nBa Ca O\n1 3 4\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Ca\n0.000000 0.500000 0.000000 Ca\n0.500000 0.000000 0.000000 Ca\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"formula_full": "Ba1 Ca3 O4",
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{
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"volume": 859.8959681982574,
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"formula_full": "Ba4 Ca12 Cu8 N16",
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"spacegroup": 33
},
{
"id": "mp-1183332",
"created_at": "2022-09-04T14:42:10.971667Z",
"structure_string": "Ba1 Ca3\n1.0\n-2.941174 2.941174 5.487432\n2.941174 -2.941174 5.487432\n2.941174 2.941174 -5.487432\nBa Ca\n1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750000 0.250000 0.500000 Ca\n0.250000 0.750000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n",
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"elements": [
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"density": 2.2524679537581664,
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"formula_full": "Ba1 Ca3",
"formula_reduced": "BaCa3",
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"updated_at": "2021-11-28T01:35:39.443000Z",
"spacegroup": 139
},
{
"id": "mp-1183346",
"created_at": "2022-09-04T14:40:58.867926Z",
"structure_string": "Ba2 Ca6\n1.0\n4.044745 -7.005704 0.000000\n4.044745 7.005704 0.000000\n0.000000 0.000000 6.645696\nBa Ca\n2 6\ndirect\n0.333333 0.666667 0.750000 Ba\n0.666667 0.333333 0.250000 Ba\n0.163842 0.327684 0.250000 Ca\n0.672316 0.836158 0.250000 Ca\n0.163842 0.836158 0.250000 Ca\n0.836158 0.672316 0.750000 Ca\n0.327684 0.163842 0.750000 Ca\n0.836158 0.163842 0.750000 Ca\n",
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"density": 2.2711498943443638,
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"volume": 376.62868804705505,
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"formula_full": "Ba2 Ca6",
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"spacegroup": 194
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{
"id": "mp-1227959",
"created_at": "2022-09-04T14:41:21.011242Z",
"structure_string": "Ba1 Ca3\n1.0\n13.173930 -2.009545 0.000000\n13.173930 2.009545 0.000000\n12.867396 0.000000 3.467109\nBa Ca\n1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.245744 0.245744 0.245744 Ca\n0.500000 0.500000 0.500000 Ca\n0.754256 0.754256 0.754256 Ca\n",
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"volume": 183.5737494381932,
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"formula_full": "Ba1 Ca3",
"formula_reduced": "BaCa3",
"formula_anonymous": "AB3",
"energy": -7.78158857,
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"updated_at": "2021-11-28T01:35:18.253000Z",
"spacegroup": 166
},
{
"id": "mp-1229236",
"created_at": "2022-09-04T14:44:15.457840Z",
"structure_string": "Ba2 Ca4 Yb20 O36\n1.0\n0.002966 0.000506 -3.478905\n-17.399170 0.011733 0.015166\n-8.710627 15.064115 0.005170\nBa Ca Yb O\n2 4 20 36\ndirect\n0.257781 0.334020 0.332337 Ba\n0.758348 0.666166 0.667147 Ba\n0.759180 0.682701 0.344668 Ca\n0.758964 0.973702 0.681044 Ca\n0.756535 0.344139 0.972873 Ca\n0.257013 0.653992 0.027761 Ca\n0.259870 0.104015 0.450871 Yb\n0.259865 0.442874 0.103830 Yb\n0.259277 0.451835 0.444802 Yb\n0.761499 0.897438 0.545737 Yb\n0.759725 0.555710 0.897220 Yb\n0.760525 0.548045 0.555382 Yb\n0.256426 0.441930 0.763940 Yb\n0.259828 0.794759 0.441790 Yb\n0.258289 0.764335 0.794144 Yb\n0.756380 0.557236 0.236401 Yb\n0.757731 0.205963 0.558076 Yb\n0.755696 0.234364 0.206642 Yb\n0.254371 0.759316 0.146261 Yb\n0.258200 0.095562 0.757165 Yb\n0.255992 0.144885 0.096509 Yb\n0.756717 0.241325 0.853533 Yb\n0.765110 0.904677 0.242016 Yb\n0.760949 0.854676 0.903846 Yb\n0.257780 0.320094 0.655097 Yb\n0.258187 0.025812 0.317990 Yb\n0.257044 0.096779 0.619145 O\n0.255314 0.283222 0.096956 O\n0.255084 0.619434 0.284497 O\n0.759268 0.906021 0.381242 O\n0.756927 0.715958 0.902879 O\n0.756654 0.381041 0.713326 O\n0.257908 0.443409 0.971751 O\n0.259300 0.584074 0.443432 O\n0.259800 0.972215 0.582665 O\n0.758320 0.554666 0.029382 O\n0.758090 0.414728 0.558437 O\n0.757960 0.028459 0.413111 O\n0.258105 0.299866 0.529021 O\n0.255655 0.171855 0.300374 O\n0.255984 0.522739 0.175898 O\n0.758633 0.700200 0.475544 O\n0.757741 0.825791 0.697996 O\n0.756809 0.476501 0.824536 O\n0.265255 0.798038 0.310733 O\n0.261016 0.893055 0.796823 O\n0.256155 0.310041 0.891159 O\n0.758262 0.206805 0.689880 O\n0.753848 0.103727 0.206354 O\n0.753431 0.689797 0.108391 O\n0.257342 0.632832 0.803754 O\n0.256999 0.564362 0.632746 O\n0.257910 0.803132 0.563977 O\n0.757245 0.365890 0.197809 O\n0.757087 0.434442 0.368784 O\n0.757552 0.197762 0.434945 O\n0.266640 0.997873 0.197480 O\n0.261254 0.807374 0.998618 O\n0.255955 0.197635 0.802242 O\n0.757375 0.002776 0.805080 O\n0.757063 0.190330 0.002212 O\n0.754778 0.807602 0.191738 O\n",
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"formula_full": "Ba2 Ca4 Yb20 O36",
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"updated_at": "2021-11-28T01:36:24.357000Z",
"spacegroup": 6
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{
"id": "mp-1228139",
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"structure_string": "Ba1 Ca2 Y6 O12\n1.0\n0.000000 0.000000 -3.409997\n-5.161342 -8.939712 0.000000\n-5.161329 8.939704 0.000000\nBa Ca Y O\n1 2 6 12\ndirect\n0.750000 0.000006 0.000003 Ba\n0.750000 0.666672 0.333336 Ca\n0.250000 0.333331 0.666665 Ca\n0.750000 0.349531 0.001233 Y\n0.750000 0.998771 0.348297 Y\n0.750000 0.651700 0.650471 Y\n0.250000 0.653172 0.998983 Y\n0.250000 0.001015 0.654189 Y\n0.250000 0.345814 0.346828 Y\n0.750000 0.889505 0.696371 O\n0.750000 0.303635 0.193138 O\n0.750000 0.806868 0.110496 O\n0.250000 0.099128 0.281188 O\n0.250000 0.718797 0.817931 O\n0.250000 0.182060 0.900873 O\n0.750000 0.136280 0.607776 O\n0.750000 0.392221 0.528504 O\n0.750000 0.471495 0.863723 O\n0.250000 0.867466 0.395108 O\n0.250000 0.604893 0.472359 O\n0.250000 0.527642 0.132531 O\n",
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{
"id": "mp-1214597",
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"structure_string": "Ba8 Ca16 W8 N32\n1.0\n9.452556 0.000000 0.000000\n0.000000 10.299392 0.000000\n0.000000 0.000000 11.729395\nBa Ca W N\n8 16 8 32\ndirect\n0.179930 0.737854 0.881008 Ba\n0.820070 0.262146 0.118992 Ba\n0.320070 0.237854 0.118992 Ba\n0.820070 0.762146 0.381008 Ba\n0.679930 0.762146 0.881008 Ba\n0.179930 0.237854 0.618992 Ba\n0.679930 0.262146 0.618992 Ba\n0.320070 0.737854 0.381008 Ba\n0.033876 0.621597 0.603576 Ca\n0.966124 0.378403 0.396424 Ca\n0.466124 0.121597 0.396424 Ca\n0.966124 0.878403 0.103576 Ca\n0.533876 0.878403 0.603576 Ca\n0.033876 0.121597 0.896424 Ca\n0.533876 0.378403 0.896424 Ca\n0.466124 0.621597 0.103576 Ca\n0.378163 0.541437 0.636084 Ca\n0.621837 0.458563 0.363916 Ca\n0.121837 0.041437 0.363916 Ca\n0.621837 0.958563 0.136084 Ca\n0.878163 0.958563 0.636084 Ca\n0.378163 0.041437 0.863916 Ca\n0.878163 0.458563 0.863916 Ca\n0.121837 0.541437 0.136084 Ca\n0.200884 0.902989 0.613522 W\n0.799116 0.097011 0.386478 W\n0.299116 0.402989 0.386478 W\n0.799116 0.597011 0.113522 W\n0.700884 0.597011 0.613522 W\n0.200884 0.402989 0.886478 W\n0.700884 0.097011 0.886478 W\n0.299116 0.902989 0.113522 W\n0.307740 0.763940 0.672155 N\n0.692260 0.236060 0.327845 N\n0.192260 0.263940 0.327845 N\n0.692260 0.736060 0.172155 N\n0.807740 0.736060 0.672155 N\n0.307740 0.263940 0.827845 N\n0.807740 0.236060 0.827845 N\n0.192260 0.763940 0.172155 N\n0.321881 0.510558 0.972531 N\n0.678119 0.489442 0.027469 N\n0.178119 0.010558 0.027469 N\n0.678119 0.989442 0.472531 N\n0.821881 0.989442 0.972531 N\n0.321881 0.010558 0.527469 N\n0.821881 0.489442 0.527469 N\n0.178119 0.510558 0.472531 N\n0.112820 0.498255 0.768238 N\n0.887180 0.501745 0.231762 N\n0.387180 0.998255 0.231762 N\n0.887180 0.001745 0.268238 N\n0.612820 0.001745 0.768238 N\n0.112820 0.998255 0.731762 N\n0.612820 0.501745 0.731762 N\n0.387180 0.498255 0.268238 N\n0.061666 0.841568 0.512559 N\n0.938334 0.158432 0.487441 N\n0.438334 0.341568 0.487441 N\n0.938334 0.658432 0.012559 N\n0.561666 0.658432 0.512559 N\n0.061666 0.341568 0.987441 N\n0.561666 0.158432 0.987441 N\n0.438334 0.841568 0.012559 N\n",
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{
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}