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{
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{
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Cl\n0.914854 0.750000 0.585146 Cl\n0.750000 0.914854 0.250000 Cl\n0.585146 0.250000 0.914854 Cl\n0.914854 0.585146 0.250000 Cl\n0.250000 0.585146 0.750000 Cl\n0.250000 0.750000 0.914854 Cl\n0.750000 0.585146 0.914854 Cl\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.250000 0.250000 0.250000 Cd\n0.250000 0.250000 0.750000 Cd\n0.750000 0.250000 0.250000 Cd\n0.250000 0.750000 0.250000 Cd\n0.750000 0.750000 0.750000 Cd\n0.750000 0.750000 0.250000 Cd\n0.250000 0.750000 0.750000 Cd\n0.750000 0.250000 0.750000 Cd\n",
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{
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{
"id": "mp-680303",
"created_at": "2022-09-04T14:43:22.201730Z",
"structure_string": "Hg40 N40 O60\n1.0\n9.291854 0.000000 0.000000\n0.000000 15.727125 0.000000\n0.000000 0.000000 15.727125\nHg N O\n40 40 60\ndirect\n0.750000 0.565732 0.434268 Hg\n0.000000 0.588958 0.588958 Hg\n0.425224 0.031819 0.605854 Hg\n0.664988 0.676001 0.613345 Hg\n0.835012 0.386655 0.323999 Hg\n0.675224 0.105854 0.468181 Hg\n0.332353 0.259228 0.029421 Hg\n0.589607 0.677770 0.821186 Hg\n0.910393 0.178814 0.322230 Hg\n0.660393 0.177770 0.678814 Hg\n0.089607 0.322230 0.178814 Hg\n0.917647 0.759228 0.470579 Hg\n0.925224 0.968181 0.394146 Hg\n0.414988 0.886655 0.176001 Hg\n0.832353 0.740772 0.970579 Hg\n0.667647 0.029421 0.259228 Hg\n0.085012 0.823999 0.113345 Hg\n0.074776 0.394146 0.968181 Hg\n0.839607 0.321186 0.822230 Hg\n0.175224 0.894146 0.531819 Hg\n0.167647 0.970579 0.740772 Hg\n0.250000 0.088958 0.911042 Hg\n0.914988 0.113345 0.823999 Hg\n0.335012 0.613345 0.676001 Hg\n0.082353 0.470579 0.759228 Hg\n0.582353 0.529421 0.240772 Hg\n0.250000 0.434268 0.565732 Hg\n0.417647 0.240772 0.529421 Hg\n0.574776 0.605854 0.031819 Hg\n0.410393 0.821186 0.677770 Hg\n0.164988 0.323999 0.386655 Hg\n0.824776 0.531819 0.894146 Hg\n0.500000 0.411042 0.411042 Hg\n0.585012 0.176001 0.886655 Hg\n0.160393 0.822230 0.321186 Hg\n0.750000 0.911042 0.088958 Hg\n0.500000 0.065732 0.065732 Hg\n0.000000 0.934268 0.934268 Hg\n0.339607 0.678814 0.177770 Hg\n0.324776 0.468181 0.105854 Hg\n0.500000 0.255085 0.255085 N\n0.750000 0.755085 0.244915 N\n0.170839 0.525325 0.649863 N\n0.250000 0.798535 0.201465 N\n0.794670 0.071511 0.360571 N\n0.433116 0.451768 0.863350 N\n0.183116 0.636650 0.951768 N\n0.455330 0.571511 0.139429 N\n0.000000 0.298535 0.298535 N\n0.544670 0.139429 0.571511 N\n0.649396 0.458057 0.666892 N\n0.920839 0.850137 0.025325 N\n0.579161 0.974675 0.149863 N\n0.850604 0.333108 0.541943 N\n0.399396 0.833108 0.958057 N\n0.294670 0.928489 0.639429 N\n0.000000 0.744915 0.744915 N\n0.899396 0.166892 0.041943 N\n0.816884 0.951768 0.636650 N\n0.350604 0.666892 0.458057 N\n0.566884 0.863350 0.451768 N\n0.100604 0.041943 0.166892 N\n0.829161 0.649863 0.525325 N\n0.683116 0.363350 0.048232 N\n0.149396 0.541943 0.333108 N\n0.420839 0.149863 0.974675 N\n0.316884 0.048232 0.363350 N\n0.044670 0.860571 0.428489 N\n0.329161 0.350137 0.474675 N\n0.933116 0.548232 0.136650 N\n0.079161 0.025325 0.850137 N\n0.500000 0.701465 0.701465 N\n0.066884 0.136650 0.548232 N\n0.750000 0.201465 0.798535 N\n0.670839 0.474675 0.350137 N\n0.705330 0.639429 0.928489 N\n0.955330 0.428489 0.860571 N\n0.250000 0.244915 0.755085 N\n0.205330 0.360571 0.071511 N\n0.600604 0.958057 0.833108 N\n0.332630 0.396957 0.862607 O\n0.917370 0.896957 0.637393 O\n0.850630 0.810616 0.241759 O\n0.872888 0.303009 0.614589 O\n0.622888 0.885411 0.803009 O\n0.417370 0.103043 0.362607 O\n0.195255 0.697016 0.004649 O\n0.750000 0.698762 0.301238 O\n0.695255 0.302984 0.995351 O\n0.582630 0.362607 0.103043 O\n0.945255 0.495351 0.197016 O\n0.082630 0.637393 0.896957 O\n0.021943 0.546737 0.075286 O\n0.122888 0.114589 0.196991 O\n0.149370 0.241759 0.810616 O\n0.250000 0.301238 0.698762 O\n0.600630 0.258241 0.310616 O\n0.425042 0.604083 0.485638 O\n0.054745 0.197016 0.495351 O\n0.324958 0.895917 0.985638 O\n0.899370 0.689384 0.741759 O\n0.445255 0.504649 0.802984 O\n0.100630 0.741759 0.689384 O\n0.521943 0.453263 0.924714 O\n0.175042 0.014362 0.104083 O\n0.746105 0.506670 0.698615 O\n0.496105 0.801385 0.006670 O\n0.167370 0.137393 0.603043 O\n0.925042 0.395917 0.514362 O\n0.304745 0.995351 0.302984 O\n0.074958 0.514362 0.395917 O\n0.000000 0.801238 0.801238 O\n0.996105 0.198615 0.993330 O\n0.127112 0.614589 0.303009 O\n0.824958 0.104083 0.014362 O\n0.478057 0.924714 0.453263 O\n0.832630 0.603043 0.137393 O\n0.753895 0.301385 0.493330 O\n0.728057 0.953263 0.575286 O\n0.771943 0.424714 0.046737 O\n0.372888 0.696991 0.385411 O\n0.978057 0.075286 0.546737 O\n0.003895 0.993330 0.198615 O\n0.253895 0.698615 0.506670 O\n0.649370 0.758241 0.189384 O\n0.399370 0.310616 0.258241 O\n0.377112 0.803009 0.885411 O\n0.246105 0.493330 0.301385 O\n0.271943 0.575286 0.953263 O\n0.500000 0.198762 0.198762 O\n0.228057 0.046737 0.424714 O\n0.627112 0.385411 0.696991 O\n0.554745 0.802984 0.504649 O\n0.675042 0.985638 0.895917 O\n0.667370 0.862607 0.396957 O\n0.503895 0.006670 0.801385 O\n0.804745 0.004649 0.697016 O\n0.877112 0.196991 0.114589 O\n0.350630 0.189384 0.758241 O\n0.574958 0.485638 0.604083 O\n",
"nsites": 140,
"nelements": 3,
"elements": [
"Hg",
"N",
"O"
],
"chemical_system": "Hg-N-O",
"density": 6.895580436812933,
"density_atomic": 0.06091538329408612,
"volume": 2298.2700334349156,
"volume_molar": 9.886075461310691,
"formula_full": "Hg40 N40 O60",
"formula_reduced": "Hg2N2O3",
"formula_anonymous": "A2B2C3",
"energy": -686.38823644,
"energy_per_atom": -4.902773117428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -645.16823644,
"band_gap": 1.0062,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.448000Z",
"spacegroup": 96
},
{
"id": "mp-1235004",
"created_at": "2022-09-04T14:43:22.193432Z",
"structure_string": "Sm2 Mg1 Mo2 I8 O30\n1.0\n-6.518282 0.041606 2.915552\n-0.039866 0.013100 -7.168322\n0.106383 -14.547960 0.028884\nSm Mg Mo I O\n2 1 2 8 30\ndirect\n0.098024 0.441303 0.430448 Sm\n0.910555 0.575685 0.954031 Sm\n0.068093 0.100331 0.639202 Mg\n0.587411 0.777388 0.271642 Mo\n0.423092 0.218706 0.776109 Mo\n0.502334 0.748549 0.035670 I\n0.510154 0.262316 0.527769 I\n0.750988 0.291269 0.192654 I\n0.234311 0.684766 0.695000 I\n0.163139 0.954206 0.312191 I\n0.837005 0.055240 0.824847 I\n0.744910 0.855801 0.516331 I\n0.233731 0.137750 0.051058 I\n0.391916 0.693000 0.152080 O\n0.605565 0.295753 0.649227 O\n0.264444 0.627112 0.970010 O\n0.746477 0.400485 0.468219 O\n0.590782 0.538972 0.027866 O\n0.406688 0.462189 0.527949 O\n0.753185 0.031209 0.181117 O\n0.242616 0.953162 0.677288 O\n0.913029 0.405770 0.094930 O\n0.075903 0.559713 0.596545 O\n0.938729 0.380053 0.286268 O\n0.053801 0.605896 0.788119 O\n0.429954 0.987135 0.290144 O\n0.568419 0.014920 0.792839 O\n0.238630 0.191807 0.376600 O\n0.765835 0.814888 0.882454 O\n0.108179 0.775524 0.409626 O\n0.887594 0.232160 0.920287 O\n0.520875 0.913556 0.522679 O\n0.466211 0.088272 0.043869 O\n0.797333 0.863107 0.644821 O\n0.233765 0.183679 0.173721 O\n0.960912 0.120862 0.516991 O\n0.035955 0.876362 0.040601 O\n0.768776 0.925250 0.364303 O\n0.237512 0.085718 0.859853 O\n0.391866 0.601583 0.339198 O\n0.614605 0.411141 0.839016 O\n0.727360 0.642314 0.229486 O\n0.254892 0.326211 0.717184 O\n",
"nsites": 43,
"nelements": 5,
"elements": [
"Sm",
"Mg",
"Mo",
"I",
"O"
],
"chemical_system": "I-Mg-Mo-O-Sm",
"density": 4.903387142594179,
"density_atomic": 0.06310460730031592,
"volume": 681.4082495650794,
"volume_molar": 9.543107892804922,
"formula_full": "Sm2 Mg1 Mo2 I8 O30",
"formula_reduced": "Sm2MgMo2(I4O15)2",
"formula_anonymous": "AB2C2D8E30",
"energy": -257.12778755,
"energy_per_atom": -5.979715989534884,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -230.11378755,
"band_gap": 2.6443,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.777000Z",
"spacegroup": 1
}
]
}