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{
"id": "mp-1181786",
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{
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"structure_string": "Cu4 P16 S12 Br4\n1.0\n3.943984 -11.178205 0.000000\n3.943984 11.178205 0.000000\n0.000000 0.000000 10.536982\nCu P S Br\n4 16 12 4\ndirect\n0.804968 0.804968 0.500000 Cu\n0.304968 0.304968 0.000000 Cu\n0.195032 0.195032 0.500000 Cu\n0.695032 0.695032 0.000000 Cu\n0.714904 0.285096 0.472004 P\n0.285096 0.714904 0.527996 P\n0.785096 0.214904 0.972004 P\n0.214904 0.785096 0.027996 P\n0.618148 0.381852 0.712455 P\n0.381852 0.618148 0.287545 P\n0.881852 0.118148 0.212455 P\n0.118148 0.881852 0.787545 P\n0.723352 0.560999 0.541153 P\n0.560999 0.723352 0.458847 P\n0.060999 0.223352 0.041153 P\n0.223352 0.060999 0.958847 P\n0.276648 0.439001 0.458847 P\n0.439001 0.276648 0.541153 P\n0.939001 0.776648 0.958847 P\n0.776648 0.939001 0.041153 P\n0.862118 0.548958 0.433394 S\n0.548958 0.862118 0.566606 S\n0.048958 0.362118 0.933394 S\n0.362118 0.048958 0.066606 S\n0.137882 0.451042 0.566606 S\n0.451042 0.137882 0.433394 S\n0.951042 0.637882 0.066606 S\n0.637882 0.951042 0.933394 S\n0.710324 0.289676 0.673960 S\n0.289676 0.710324 0.326040 S\n0.789676 0.210324 0.173960 S\n0.210324 0.789676 0.826040 S\n0.972521 0.027479 0.675139 Br\n0.027479 0.972521 0.324861 Br\n0.527479 0.472521 0.175139 Br\n0.472521 0.527479 0.824861 Br\n",
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{
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{
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"structure_string": "Re1 Te1 O3\n1.0\n4.005481 0.000000 0.000000\n0.000000 4.005481 0.000000\n0.000000 0.000000 4.005481\nRe Te O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Re\n0.000000 0.000000 0.000000 Te\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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{
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"structure_string": "Lu2 Nb2 O8\n1.0\n5.454317 3.515725 0.000000\n-5.454317 3.515725 0.000000\n0.000000 3.393000 3.791118\nLu Nb O\n2 2 8\ndirect\n0.128706 0.871294 0.750000 Lu\n0.871294 0.128706 0.250000 Lu\n0.607264 0.392736 0.750000 Nb\n0.392736 0.607264 0.250000 Nb\n0.783206 0.720519 0.285187 O\n0.279481 0.216794 0.214813 O\n0.216794 0.279481 0.714813 O\n0.720519 0.783206 0.785187 O\n0.124453 0.549078 0.159108 O\n0.450922 0.875547 0.340892 O\n0.875547 0.450922 0.840892 O\n0.549078 0.124453 0.659108 O\n",
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{
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{
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{
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{
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{
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"structure_string": "In4 Sb1 Te3\n1.0\n6.233387 4.419059 0.000000\n-6.233387 4.419059 0.000000\n0.000000 4.375959 4.418769\nIn Sb Te\n4 1 3\ndirect\n0.004085 0.004085 0.998571 In\n0.496178 0.496178 0.008249 In\n0.249130 0.753339 0.502642 In\n0.753339 0.249130 0.502642 In\n0.999182 0.999182 0.503508 Sb\n0.751513 0.254783 0.994086 Te\n0.254783 0.751513 0.994086 Te\n0.504944 0.504944 0.498525 Te\n",
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"elements": [
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],
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"density_atomic": 0.032862818020379936,
"volume": 243.43621399232367,
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"formula_full": "In4 Sb1 Te3",
"formula_reduced": "In4SbTe3",
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"updated_at": "2021-11-28T01:34:28.306000Z",
"spacegroup": 139
},
{
"id": "mp-1097447",
"created_at": "2022-09-04T14:39:07.614634Z",
"structure_string": "Li1 Be2 Rh1\n1.0\n-7.848453 0.000000 -4.531307\n-7.974080 -0.011112 4.748899\n-5.268939 7.640180 0.063457\nLi Be Rh\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.722149 0.000000 0.000000 Be\n0.277851 0.000000 0.000000 Be\n0.500000 0.000000 0.000000 Rh\n",
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},
{
"id": "mp-1246531",
"created_at": "2022-09-04T14:39:05.467382Z",
"structure_string": "Sr12 Y8 N16\n1.0\n6.358043 0.000000 0.000000\n0.000000 12.494639 0.000000\n0.000000 0.000000 10.233117\nSr Y N\n12 8 16\ndirect\n0.682605 0.172661 0.396168 Sr\n0.817395 0.827339 0.396168 Sr\n0.682605 0.327339 0.103832 Sr\n0.817395 0.672661 0.103832 Sr\n0.317395 0.827339 0.603832 Sr\n0.182605 0.172661 0.603832 Sr\n0.317395 0.672661 0.896168 Sr\n0.182605 0.327339 0.896168 Sr\n0.750000 0.500000 0.437741 Sr\n0.750000 -0.000000 0.062259 Sr\n0.250000 0.500000 0.562259 Sr\n0.250000 -0.000000 0.937741 Sr\n0.750000 0.500000 0.790358 Y\n0.750000 -0.000000 0.709642 Y\n0.250000 0.500000 0.209642 Y\n0.250000 -0.000000 0.290358 Y\n0.731525 0.250000 0.750000 Y\n0.768475 0.750000 0.750000 Y\n0.268475 0.750000 0.250000 Y\n0.231525 0.250000 0.250000 Y\n0.955795 0.384562 0.666598 N\n0.544205 0.615438 0.666598 N\n0.955795 0.115438 0.833402 N\n0.544205 0.884562 0.833402 N\n0.044205 0.615438 0.333402 N\n0.455795 0.384562 0.333402 N\n0.044205 0.884562 0.166598 N\n0.455795 0.115438 0.166598 N\n0.561347 0.363783 0.880682 N\n0.938653 0.636217 0.880682 N\n0.561347 0.136217 0.619318 N\n0.938653 0.863783 0.619318 N\n0.438653 0.636217 0.119318 N\n0.061347 0.363783 0.119318 N\n0.438653 0.863783 0.380682 N\n0.061347 0.136217 0.380682 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"Y",
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],
"chemical_system": "N-Sr-Y",
"density": 4.058325005707711,
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"volume": 812.9336732879918,
"volume_molar": 13.598891691900386,
"formula_full": "Sr12 Y8 N16",
"formula_reduced": "Sr3Y2N4",
"formula_anonymous": "A2B3C4",
"energy": -240.88505087,
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"band_gap": 0.7248999999999999,
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"updated_at": "2021-11-28T01:34:39.434000Z",
"spacegroup": 52
}
]
}