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{
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{
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{
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"structure_string": "K2 Mg1 B12 H20 O30\n1.0\n7.616530 0.000000 0.000000\n-0.251524 7.872888 0.000000\n-0.870262 -3.510242 10.324638\nK Mg B H O\n2 1 12 20 30\ndirect\n0.736860 0.366615 0.402125 K\n0.263140 0.633385 0.597875 K\n0.000000 0.000000 0.000000 Mg\n0.357554 0.153918 0.443771 B\n0.642446 0.846082 0.556229 B\n0.459499 0.758942 0.044104 B\n0.540501 0.241058 0.955896 B\n0.332555 0.015326 0.205209 B\n0.667445 0.984674 0.794791 B\n0.166792 0.699542 0.115599 B\n0.833208 0.300458 0.884401 B\n0.114949 0.567833 0.292164 B\n0.885051 0.432167 0.707836 B\n0.129876 0.895199 0.353257 B\n0.870124 0.104801 0.646743 B\n0.396472 0.307623 0.632308 H\n0.603528 0.692377 0.367692 H\n0.302486 0.970111 0.870741 H\n0.697514 0.029889 0.129259 H\n0.121147 0.051509 0.598097 H\n0.878853 0.948491 0.401903 H\n0.283947 0.465765 0.859299 H\n0.716053 0.534235 0.140701 H\n0.020718 0.358027 0.039151 H\n0.979282 0.641973 0.960849 H\n0.130579 0.976768 0.782006 H\n0.869421 0.023232 0.217994 H\n0.192978 0.284872 0.761637 H\n0.807022 0.715128 0.238363 H\n0.284912 0.187635 0.103340 H\n0.715088 0.812365 0.896660 H\n0.124938 0.304855 0.263534 H\n0.875062 0.695145 0.736466 H\n0.386989 0.429833 0.056874 H\n0.613011 0.570167 0.943126 H\n0.210048 0.114354 0.141949 O\n0.789952 0.885646 0.858051 O\n0.419353 0.133820 0.325797 O\n0.580647 0.866180 0.674203 O\n0.224561 0.041502 0.458725 O\n0.775439 0.958498 0.541275 O\n0.101242 0.417655 0.331311 O\n0.898758 0.582345 0.668689 O\n0.110857 0.553071 0.162398 O\n0.889143 0.446929 0.837602 O\n0.133665 0.730588 0.387461 O\n0.866335 0.269412 0.612539 O\n0.029404 0.747875 0.033722 O\n0.970596 0.252125 0.966278 O\n0.562647 0.705987 0.453673 O\n0.437353 0.294013 0.546327 O\n0.822600 0.075435 0.149527 O\n0.177400 0.924565 0.850473 O\n0.466648 0.935110 0.118024 O\n0.533352 0.064890 0.881976 O\n0.406415 0.299953 0.034880 O\n0.593585 0.700047 0.965120 O\n0.221586 0.866838 0.229103 O\n0.778414 0.133162 0.770897 O\n0.721819 0.614026 0.230660 O\n0.278181 0.385974 0.769340 O\n0.324356 0.638097 0.043864 O\n0.675644 0.361903 0.956136 O\n0.054584 0.065601 0.675025 O\n0.945416 0.934399 0.324975 O\n",
"nsites": 65,
"nelements": 5,
"elements": [
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"B",
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],
"chemical_system": "B-H-K-Mg-O",
"density": 1.9643378682430457,
"density_atomic": 0.10498984461294511,
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"volume_molar": 5.735926919599877,
"formula_full": "K2 Mg1 B12 H20 O30",
"formula_reduced": "K2MgB12(H2O3)10",
"formula_anonymous": "AB2C12D20E30",
"energy": -438.99685287,
"energy_per_atom": -6.7537977364615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -418.38685287,
"band_gap": 5.5415,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0028245,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.750000Z",
"spacegroup": 2
},
{
"id": "mp-20257",
"created_at": "2022-09-04T14:39:26.209829Z",
"structure_string": "As2 Pd6 Pb4\n1.0\n3.475008 -6.070481 0.000000\n3.475008 6.070481 0.000000\n0.000000 0.000000 5.901028\nAs Pd Pb\n2 6 4\ndirect\n0.706903 0.706903 0.295250 As\n0.293097 0.293097 0.795250 As\n0.664288 0.423853 0.000042 Pd\n0.335712 0.576147 0.500042 Pd\n0.946754 0.946754 0.979354 Pd\n0.053246 0.053246 0.479354 Pd\n0.423853 0.664288 0.000042 Pd\n0.576147 0.335712 0.500042 Pd\n0.015148 0.656842 0.692656 Pb\n0.984852 0.343158 0.192656 Pb\n0.343158 0.984852 0.192656 Pb\n0.656842 0.015148 0.692656 Pb\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Pd",
"Pb"
],
"chemical_system": "As-Pb-Pd",
"density": 10.786147714415653,
"density_atomic": 0.048199736291410035,
"volume": 248.9640177168063,
"volume_molar": 12.494136323881179,
"formula_full": "As2 Pd6 Pb4",
"formula_reduced": "AsPd3Pb2",
"formula_anonymous": "AB2C3",
"energy": -59.2549591,
"energy_per_atom": -4.937913258333333,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:23.751000Z",
"spacegroup": 36
},
{
"id": "mp-1301803",
"created_at": "2022-09-04T14:39:06.735326Z",
"structure_string": "Sr6 Co4 O12\n1.0\n4.684753 2.840516 3.548971\n-5.023153 2.901698 3.951977\n-0.119013 -5.475561 3.545776\nSr Co O\n6 4 12\ndirect\n0.618242 0.888840 0.254172 Sr\n0.884127 0.250041 0.615903 Sr\n0.245919 0.611300 0.881686 Sr\n0.115856 0.749982 0.384087 Sr\n0.754070 0.388675 0.118313 Sr\n0.381769 0.111140 0.745823 Sr\n0.499993 0.500012 0.500010 Co\n0.000017 0.000005 0.999996 Co\n0.242077 0.250086 0.257617 Co\n0.757923 0.749943 0.742399 Co\n0.532221 0.208035 0.390157 O\n0.213329 0.417530 0.522117 O\n0.427233 0.561073 0.234550 O\n0.022783 0.917476 0.713679 O\n0.890110 0.707742 0.032321 O\n0.734619 0.060886 0.926463 O\n0.467772 0.791955 0.609848 O\n0.786647 0.582511 0.477895 O\n0.572757 0.438913 0.765455 O\n0.977232 0.082554 0.286308 O\n0.109906 0.292223 0.967675 O\n0.265396 0.939077 0.073526 O\n",
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-O-Sr",
"density": 5.318754309015446,
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"volume": 297.67000720139816,
"volume_molar": 8.148230379077425,
"formula_full": "Sr6 Co4 O12",
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"formula_anonymous": "A2B3C6",
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"updated_at": "2021-11-28T01:34:23.754000Z",
"spacegroup": 15
}
]
}