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{
"id": "mp-1077866",
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"structure_string": "Ba1 Zn1 B1 O3 F1\n1.0\n2.563619 -4.440319 0.000000\n2.563619 4.440319 0.000000\n0.000000 0.000000 4.363803\nBa Zn B O F\n1 1 1 3 1\ndirect\n0.000000 0.000000 0.500000 Ba\n0.333333 0.666667 0.000000 Zn\n0.666667 0.333333 0.000000 B\n0.384475 0.308995 0.000000 O\n0.691005 0.075479 0.000000 O\n0.924521 0.615525 0.000000 O\n0.333333 0.666667 0.500000 F\n",
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{
"id": "mp-1079896",
"created_at": "2022-09-04T14:40:29.698939Z",
"structure_string": "Ca2 H6 Ru1\n1.0\n0.000000 3.609247 3.609247\n3.609247 0.000000 3.609247\n3.609247 3.609247 0.000000\nCa H Ru\n2 6 1\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.762367 0.762367 0.237633 H\n0.237633 0.762367 0.237633 H\n0.762367 0.237633 0.237633 H\n0.237633 0.237633 0.762367 H\n0.762367 0.237633 0.762367 H\n0.237633 0.762367 0.762367 H\n0.000000 0.000000 0.000000 Ru\n",
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"volume": 94.03289525276101,
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"formula_full": "Ca2 H6 Ru1",
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"spacegroup": 225
},
{
"id": "mp-753401",
"created_at": "2022-09-04T14:40:14.316852Z",
"structure_string": "Sc4 Ti2 O10\n1.0\n1.939997 -5.116919 0.000000\n1.939997 5.116919 0.000000\n0.000000 0.000000 10.350562\nSc Ti O\n4 2 10\ndirect\n0.636993 0.363007 0.436612 Sc\n0.694093 0.305907 0.749603 Sc\n0.305907 0.694093 0.249603 Sc\n0.363007 0.636993 0.936612 Sc\n0.633595 0.366405 0.059118 Ti\n0.366405 0.633595 0.559118 Ti\n0.553963 0.446037 0.891575 O\n0.813957 0.186043 0.570273 O\n0.729782 0.270218 0.242009 O\n0.801220 0.198780 0.931842 O\n0.536426 0.463574 0.618969 O\n0.270218 0.729782 0.742009 O\n0.186043 0.813957 0.070273 O\n0.446037 0.553963 0.391575 O\n0.463574 0.536426 0.118969 O\n0.198780 0.801220 0.431842 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "O-Sc-Ti",
"density": 3.519534538342424,
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"volume": 205.49607317297048,
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"formula_full": "Sc4 Ti2 O10",
"formula_reduced": "Sc2TiO5",
"formula_anonymous": "AB2C5",
"energy": -151.51029423,
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"updated_at": "2021-11-28T01:34:56.713000Z",
"spacegroup": 36
},
{
"id": "mp-1079054",
"created_at": "2022-09-04T14:40:21.653536Z",
"structure_string": "Ca2 Ir2 O6\n1.0\n1.832697 -6.281071 0.000000\n1.832697 6.281071 0.000000\n0.000000 0.000000 5.591699\nCa Ir O\n2 2 6\ndirect\n0.698365 0.301635 0.750000 Ca\n0.301635 0.698365 0.250000 Ca\n0.000000 0.000000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n0.504602 0.495398 0.750000 O\n0.495398 0.504602 0.250000 O\n0.848635 0.151365 0.001721 O\n0.151365 0.848635 0.998279 O\n0.848635 0.151365 0.498279 O\n0.151365 0.848635 0.501721 O\n",
"nsites": 10,
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],
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"density": 7.230919094170888,
"density_atomic": 0.07767868186655477,
"volume": 128.73544915681154,
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"formula_full": "Ca2 Ir2 O6",
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"updated_at": "2021-11-28T01:34:56.712000Z",
"spacegroup": 63
},
{
"id": "mp-1199532",
"created_at": "2022-09-04T14:40:07.170218Z",
"structure_string": "Er4 C12 O32\n1.0\n7.240426 0.000000 0.000000\n0.000000 8.396631 0.000000\n0.000000 0.000000 12.704328\nEr C O\n4 12 32\ndirect\n0.735198 0.472152 0.798991 Er\n0.264802 0.972152 0.701009 Er\n0.764802 0.527848 0.298991 Er\n0.235198 0.027848 0.201009 Er\n0.414288 0.214233 0.955410 C\n0.585712 0.714233 0.544590 C\n0.085712 0.785767 0.455410 C\n0.914288 0.285767 0.044590 C\n0.952519 0.726356 0.099430 C\n0.047481 0.226356 0.400570 C\n0.547481 0.273644 0.599430 C\n0.452519 0.773644 0.900570 C\n0.023035 0.643298 0.740742 C\n0.976965 0.143298 0.759258 C\n0.476965 0.356702 0.240742 C\n0.523035 0.856702 0.259258 C\n0.839857 0.370158 0.984990 O\n0.160143 0.870158 0.515010 O\n0.660143 0.629842 0.484990 O\n0.339857 0.129842 0.015010 O\n0.490127 0.299253 0.896362 O\n0.509873 0.799253 0.603638 O\n0.009873 0.700747 0.396362 O\n0.990127 0.200747 0.103638 O\n0.881131 0.727532 0.008363 O\n0.118869 0.227532 0.491637 O\n0.618869 0.272468 0.508363 O\n0.381131 0.772468 0.991637 O\n0.543849 0.653003 0.867192 O\n0.456151 0.153003 0.632808 O\n0.956151 0.346997 0.367192 O\n0.043849 0.846997 0.132808 O\n0.839581 0.233538 0.781206 O\n0.160419 0.733538 0.718794 O\n0.660419 0.766462 0.281206 O\n0.339581 0.266462 0.218794 O\n0.032101 0.539243 0.815781 O\n0.967899 0.039243 0.684219 O\n0.467899 0.460757 0.315781 O\n0.532101 0.960757 0.184219 O\n0.567693 0.399736 0.657393 O\n0.432307 0.899736 0.842607 O\n0.932307 0.600264 0.157393 O\n0.067693 0.100264 0.342607 O\n0.866816 0.650300 0.688940 O\n0.133184 0.150300 0.811060 O\n0.633184 0.349700 0.188940 O\n0.366816 0.849700 0.311060 O\n",
"nsites": 48,
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"elements": [
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"C",
"O"
],
"chemical_system": "C-Er-O",
"density": 2.8489949548445797,
"density_atomic": 0.062147026237546234,
"volume": 772.3619762034682,
"volume_molar": 9.6901511216022,
"formula_full": "Er4 C12 O32",
"formula_reduced": "ErC3O8",
"formula_anonymous": "AB3C8",
"energy": -388.66062257,
"energy_per_atom": -8.097096303541667,
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"band_gap": 0.2222000000000001,
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"updated_at": "2021-11-28T01:34:56.712000Z",
"spacegroup": 19
},
{
"id": "mp-19441",
"created_at": "2022-09-04T14:40:08.474117Z",
"structure_string": "Ca4 Cr4 Si16 O40\n1.0\n7.478860 0.000000 0.000000\n0.000000 7.478860 0.000000\n0.000000 0.000000 15.399599\nCa Cr Si O\n4 4 16 40\ndirect\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.500000 0.500000 0.500000 Ca\n0.500000 0.000000 0.080597 Cr\n0.000000 0.500000 0.419403 Cr\n0.000000 0.500000 0.919403 Cr\n0.500000 0.000000 0.580597 Cr\n0.170232 0.251982 0.648312 Si\n0.829768 0.748018 0.648312 Si\n0.251982 0.170232 0.851688 Si\n0.751982 0.329768 0.648312 Si\n0.248018 0.670232 0.648312 Si\n0.329768 0.751982 0.851688 Si\n0.670232 0.248018 0.851688 Si\n0.748018 0.829768 0.851688 Si\n0.329768 0.248018 0.351688 Si\n0.670232 0.751982 0.351688 Si\n0.248018 0.329768 0.148312 Si\n0.748018 0.170232 0.351688 Si\n0.251982 0.829768 0.351688 Si\n0.170232 0.748018 0.148312 Si\n0.829768 0.251982 0.148312 Si\n0.751982 0.670232 0.148312 Si\n0.247768 0.104800 0.582348 O\n0.752232 0.895200 0.582348 O\n0.104800 0.247768 0.917652 O\n0.604800 0.252232 0.582348 O\n0.395200 0.747768 0.582348 O\n0.252232 0.604800 0.917652 O\n0.747768 0.395200 0.917652 O\n0.895200 0.752232 0.917652 O\n0.252232 0.395200 0.417652 O\n0.747768 0.604800 0.417652 O\n0.395200 0.252232 0.082348 O\n0.895200 0.247768 0.417652 O\n0.104800 0.752232 0.417652 O\n0.247768 0.895200 0.082348 O\n0.752232 0.104800 0.082348 O\n0.251557 0.046664 0.371677 O\n0.604800 0.747768 0.082348 O\n0.751557 0.546664 0.628323 O\n0.453336 0.248443 0.871677 O\n0.953336 0.251557 0.628323 O\n0.046664 0.748443 0.628323 O\n0.251557 0.953336 0.871677 O\n0.748443 0.046664 0.871677 O\n0.546664 0.751557 0.871677 O\n0.706347 0.706347 0.250000 O\n0.793653 0.206347 0.250000 O\n0.206347 0.793653 0.250000 O\n0.293653 0.293653 0.250000 O\n0.793653 0.793653 0.750000 O\n0.706347 0.293653 0.750000 O\n0.293653 0.706347 0.750000 O\n0.206347 0.206347 0.750000 O\n0.953336 0.748443 0.128323 O\n0.751557 0.453336 0.128323 O\n0.248443 0.546664 0.128323 O\n0.453336 0.751557 0.371677 O\n0.546664 0.248443 0.371677 O\n0.046664 0.251557 0.128323 O\n0.748443 0.953336 0.371677 O\n0.248443 0.453336 0.628323 O\n",
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],
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"density": 2.8100838238607833,
"density_atomic": 0.07430187183302246,
"volume": 861.3511129817333,
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"formula_full": "Ca4 Cr4 Si16 O40",
"formula_reduced": "CaCr(Si2O5)2",
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"energy": -533.77455433,
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"spacegroup": 130
},
{
"id": "mp-1336696",
"created_at": "2022-09-04T14:40:52.765504Z",
"structure_string": "Hg40 N40 O60\n1.0\n15.727125 0.000000 0.000000\n0.000000 15.727125 0.000000\n0.000000 0.000000 9.291854\nHg N O\n40 40 60\ndirect\n0.434268 0.565732 0.750000 Hg\n0.588958 0.588958 0.000000 Hg\n0.605854 0.031819 0.425224 Hg\n0.613345 0.676001 0.664988 Hg\n0.323999 0.386655 0.835012 Hg\n0.468181 0.105854 0.675224 Hg\n0.029421 0.259228 0.332353 Hg\n0.821186 0.677770 0.589607 Hg\n0.322230 0.178814 0.910393 Hg\n0.678814 0.177770 0.660393 Hg\n0.178814 0.322230 0.089607 Hg\n0.470579 0.759228 0.917647 Hg\n0.394146 0.968181 0.925224 Hg\n0.176001 0.886655 0.414988 Hg\n0.970579 0.740772 0.832353 Hg\n0.259228 0.029421 0.667647 Hg\n0.113345 0.823999 0.085012 Hg\n0.968181 0.394146 0.074776 Hg\n0.822230 0.321186 0.839607 Hg\n0.531819 0.894146 0.175224 Hg\n0.740772 0.970579 0.167647 Hg\n0.911042 0.088958 0.250000 Hg\n0.823999 0.113345 0.914988 Hg\n0.676001 0.613345 0.335012 Hg\n0.759228 0.470579 0.082353 Hg\n0.240772 0.529421 0.582353 Hg\n0.565732 0.434268 0.250000 Hg\n0.529421 0.240772 0.417647 Hg\n0.031819 0.605854 0.574776 Hg\n0.677770 0.821186 0.410393 Hg\n0.386655 0.323999 0.164988 Hg\n0.894146 0.531819 0.824776 Hg\n0.411042 0.411042 0.500000 Hg\n0.886655 0.176001 0.585012 Hg\n0.321186 0.822230 0.160393 Hg\n0.088958 0.911042 0.750000 Hg\n0.065732 0.065732 0.500000 Hg\n0.934268 0.934268 0.000000 Hg\n0.177770 0.678814 0.339607 Hg\n0.105854 0.468181 0.324776 Hg\n0.255085 0.255085 0.500000 N\n0.244915 0.755085 0.750000 N\n0.649863 0.525325 0.170839 N\n0.201465 0.798535 0.250000 N\n0.360571 0.071511 0.794670 N\n0.863350 0.451768 0.433116 N\n0.951768 0.636650 0.183116 N\n0.139429 0.571511 0.455330 N\n0.298535 0.298535 0.000000 N\n0.571511 0.139429 0.544670 N\n0.666892 0.458057 0.649396 N\n0.025325 0.850137 0.920839 N\n0.149863 0.974675 0.579161 N\n0.541943 0.333108 0.850604 N\n0.958057 0.833108 0.399396 N\n0.639429 0.928489 0.294670 N\n0.744915 0.744915 0.000000 N\n0.041943 0.166892 0.899396 N\n0.636650 0.951768 0.816884 N\n0.458057 0.666892 0.350604 N\n0.451768 0.863350 0.566884 N\n0.166892 0.041943 0.100604 N\n0.525325 0.649863 0.829161 N\n0.048232 0.363350 0.683116 N\n0.333108 0.541943 0.149396 N\n0.974675 0.149863 0.420839 N\n0.363350 0.048232 0.316884 N\n0.428489 0.860571 0.044670 N\n0.474675 0.350137 0.329161 N\n0.136650 0.548232 0.933116 N\n0.850137 0.025325 0.079161 N\n0.701465 0.701465 0.500000 N\n0.548232 0.136650 0.066884 N\n0.798535 0.201465 0.750000 N\n0.350137 0.474675 0.670839 N\n0.928489 0.639429 0.705330 N\n0.860571 0.428489 0.955330 N\n0.755085 0.244915 0.250000 N\n0.071511 0.360571 0.205330 N\n0.833108 0.958057 0.600604 N\n0.862607 0.396957 0.332630 O\n0.637393 0.896957 0.917370 O\n0.241759 0.810616 0.850630 O\n0.614589 0.303009 0.872888 O\n0.803009 0.885411 0.622888 O\n0.362607 0.103043 0.417370 O\n0.004649 0.697016 0.195255 O\n0.301238 0.698762 0.750000 O\n0.995351 0.302984 0.695255 O\n0.103043 0.362607 0.582630 O\n0.197016 0.495351 0.945255 O\n0.896957 0.637393 0.082630 O\n0.075286 0.546737 0.021943 O\n0.196991 0.114589 0.122888 O\n0.810616 0.241759 0.149370 O\n0.698762 0.301238 0.250000 O\n0.310616 0.258241 0.600630 O\n0.485638 0.604083 0.425042 O\n0.495351 0.197016 0.054745 O\n0.985638 0.895917 0.324958 O\n0.741759 0.689384 0.899370 O\n0.802984 0.504649 0.445255 O\n0.689384 0.741759 0.100630 O\n0.924714 0.453263 0.521943 O\n0.104083 0.014362 0.175042 O\n0.698615 0.506670 0.746105 O\n0.006670 0.801385 0.496105 O\n0.603043 0.137393 0.167370 O\n0.514362 0.395917 0.925042 O\n0.302984 0.995351 0.304745 O\n0.395917 0.514362 0.074958 O\n0.801238 0.801238 0.000000 O\n0.993330 0.198615 0.996105 O\n0.303009 0.614589 0.127112 O\n0.014362 0.104083 0.824958 O\n0.453263 0.924714 0.478057 O\n0.137393 0.603043 0.832630 O\n0.493330 0.301385 0.753895 O\n0.575286 0.953263 0.728057 O\n0.046737 0.424714 0.771943 O\n0.385411 0.696991 0.372888 O\n0.546737 0.075286 0.978057 O\n0.198615 0.993330 0.003895 O\n0.506670 0.698615 0.253895 O\n0.189384 0.758241 0.649370 O\n0.258241 0.310616 0.399370 O\n0.885411 0.803009 0.377112 O\n0.301385 0.493330 0.246105 O\n0.953263 0.575286 0.271943 O\n0.198762 0.198762 0.500000 O\n0.424714 0.046737 0.228057 O\n0.696991 0.385411 0.627112 O\n0.504649 0.802984 0.554745 O\n0.895917 0.985638 0.675042 O\n0.396957 0.862607 0.667370 O\n0.801385 0.006670 0.503895 O\n0.697016 0.004649 0.804745 O\n0.114589 0.196991 0.877112 O\n0.758241 0.189384 0.350630 O\n0.604083 0.485638 0.574958 O\n",
"nsites": 140,
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"elements": [
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"volume": 2298.2700334349156,
"volume_molar": 9.886075461310691,
"formula_full": "Hg40 N40 O60",
"formula_reduced": "Hg2N2O3",
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"energy": -687.27653853,
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