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{
"id": "jvasp-112214",
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{
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"structure_string": "Li2 Co2 Si2 O8\n1.0\n0.000000 5.663416 -0.000000\n2.706334 -2.831707 3.908007\n5.412668 0.000000 0.000000\nLi Co Si O\n2 2 2 8\ndirect\n-0.000000 0.500000 -0.000001 Li\n-0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 -0.000000 Co\n0.389789 0.279576 0.360211 Si\n0.610212 0.720425 0.639788 Si\n0.257695 0.015389 0.239749 O\n0.742306 0.984611 0.255138 O\n0.260609 0.506445 0.246777 O\n0.745837 0.506445 0.246777 O\n0.257695 0.015389 0.744861 O\n0.742306 0.984611 0.760250 O\n0.739392 0.493556 0.753223 O\n0.254164 0.493556 0.753223 O\n",
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{
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"updated_at": "2022-09-04T14:38:10.144263Z",
"structure_string": "Li7 Cr5 O12\n1.0\n2.490447 -4.314511 -0.014017\n2.490113 4.313388 0.007008\n-0.812980 1.408426 9.561400\nLi Cr O\n7 5 12\ndirect\n0.994277 0.499906 0.010573 Li\n0.345965 0.174940 0.010419 Li\n0.153942 0.824889 0.489567 Li\n0.505628 0.499906 0.489426 Li\n0.828976 0.174941 0.489580 Li\n0.670947 0.824889 0.010433 Li\n0.749934 0.499868 0.250000 Li\n0.416582 0.833168 0.250000 Cr\n0.583112 0.166226 0.750000 Cr\n0.917050 0.834101 0.750000 Cr\n0.083308 0.166619 0.250000 Cr\n0.250081 0.500163 0.750000 Cr\n0.548681 0.836754 0.636054 O\n0.212089 0.163577 0.636053 O\n0.432860 0.145036 0.363698 O\n0.142956 0.499900 0.364076 O\n0.712175 0.145036 0.136301 O\n0.951486 0.163577 0.863946 O\n0.356943 0.499901 0.135924 O\n0.624587 0.500161 0.865966 O\n0.067041 0.854766 0.136301 O\n0.288072 0.836754 0.863946 O\n0.875574 0.500161 0.634033 O\n0.787725 0.854766 0.363699 O\n",
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{
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{
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"structure_string": "Li7 V5 O12\n1.0\n4.982087 0.110808 -0.080503\n2.274445 4.434002 0.080503\n-0.593399 0.947457 9.435537\nLi V O\n7 5 12\ndirect\n0.244125 0.244126 0.750000 Li\n0.157981 0.660755 0.508339 Li\n0.321753 0.853736 0.990680 Li\n0.660755 0.157982 0.991661 Li\n0.853736 0.321755 0.509320 Li\n0.752042 0.752043 0.250000 Li\n0.921531 0.921532 0.750000 Li\n0.427486 0.427486 0.250000 V\n0.508473 0.001245 0.513359 V\n0.574740 0.574741 0.750000 V\n0.078631 0.078631 0.250000 V\n0.001243 0.508473 0.986642 V\n0.775969 0.058959 0.371982 O\n0.940084 0.233436 0.872843 O\n0.233434 0.940085 0.627158 O\n0.152160 0.352088 0.374597 O\n0.352088 0.152161 0.125404 O\n0.286882 0.539561 0.874131 O\n0.539560 0.286883 0.625870 O\n0.443923 0.733349 0.370390 O\n0.733348 0.443924 0.129610 O\n0.638188 0.842902 0.877764 O\n0.842901 0.638189 0.622236 O\n0.058958 0.775968 0.128018 O\n",
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{
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"structure_string": "B20 H44\n1.0\n6.702019 0.000000 -0.493554\n0.000000 8.235009 0.000000\n-0.001210 0.000000 9.918956\nB H\n20 44\ndirect\n0.296426 0.107429 0.314638 B\n0.376858 0.279689 0.882566 B\n0.123142 0.779689 0.617434 B\n0.623142 0.720311 0.117434 B\n0.379339 0.335278 0.704877 B\n0.120661 0.835278 0.795124 B\n0.620661 0.664722 0.295124 B\n0.879339 0.164722 0.204877 B\n0.526677 0.451359 0.820021 B\n0.876858 0.220311 0.382566 B\n0.473324 0.548642 0.179980 B\n0.973324 0.951359 0.679981 B\n0.703574 0.892571 0.685363 B\n0.796426 0.392571 0.814639 B\n0.128237 0.108910 0.172989 B\n0.203574 0.607430 0.185362 B\n0.371763 0.608910 0.327012 B\n0.871763 0.891090 0.827012 B\n0.628237 0.391090 0.672989 B\n0.026676 0.048642 0.320020 B\n0.225451 0.323397 0.927539 H\n0.542004 0.838913 0.067488 H\n0.957996 0.338913 0.432513 H\n0.243852 0.389029 0.634453 H\n0.256149 0.889029 0.865548 H\n0.756149 0.610971 0.365548 H\n0.743852 0.110971 0.134453 H\n0.478653 0.588879 0.838368 H\n0.021347 0.088879 0.661633 H\n0.521347 0.411121 0.161633 H\n0.978653 0.911121 0.338368 H\n0.042004 0.661088 0.567488 H\n0.552451 0.369091 0.927398 H\n0.357204 0.516428 0.417766 H\n0.947550 0.869092 0.572603 H\n0.447550 0.630909 0.072603 H\n0.052450 0.130909 0.427398 H\n0.328547 0.202030 0.759727 H\n0.171453 0.702030 0.740274 H\n0.671453 0.797970 0.240274 H\n0.828547 0.297970 0.259727 H\n0.508936 0.264545 0.628634 H\n0.991065 0.764545 0.871367 H\n0.491064 0.735455 0.371367 H\n0.008936 0.235455 0.128634 H\n0.789233 0.304418 0.696456 H\n0.710768 0.804418 0.803545 H\n0.857204 0.983572 0.917766 H\n0.210767 0.695582 0.303545 H\n0.289233 0.195582 0.196456 H\n0.274549 0.823397 0.572462 H\n0.774549 0.676603 0.072462 H\n0.725451 0.176603 0.427539 H\n0.419312 0.003751 0.303866 H\n0.080688 0.503751 0.196135 H\n0.580688 -0.003751 0.696135 H\n0.919313 0.496250 0.803866 H\n0.334749 0.214688 0.393843 H\n0.165251 0.714688 0.106157 H\n0.665251 0.785312 0.606158 H\n0.834749 0.285312 0.893844 H\n0.142796 0.016428 0.082235 H\n0.457996 0.161088 0.932513 H\n0.642796 0.483572 0.582235 H\n",
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{
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"updated_at": "2022-09-04T14:37:27.543922Z",
"structure_string": "Mg1 Ni1 H2\n1.0\n3.271010 -0.000000 0.000000\n-0.000000 3.271010 -0.000000\n0.000000 -0.000000 3.197257\nMg Ni H\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500001 Ni\n0.000000 0.500000 0.500001 H\n0.500000 0.000000 0.500001 H\n",
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{
"id": "jvasp-112007",
"created_at": "2022-09-04T14:38:41.690930Z",
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"structure_string": "Sn1 H24 C13 O4\n1.0\n5.012808 -0.013217 1.038620\n-0.145451 6.862983 1.796035\n-0.085167 -0.029635 10.414974\nSn H C O\n1 24 13 4\ndirect\n0.941903 0.647401 0.981296 Sn\n0.603781 0.949868 0.340995 H\n0.699395 0.322763 0.147298 H\n0.517490 0.533972 0.179485 H\n0.188669 0.942043 0.780579 H\n0.138699 0.735584 0.716297 H\n0.426241 0.825222 0.501682 H\n0.819757 0.467784 0.243995 H\n0.004313 0.852755 0.407412 H\n0.257907 0.723389 0.326746 H\n0.393063 0.054400 0.149767 H\n0.068283 0.133669 0.210352 H\n0.864497 0.890346 0.750376 H\n0.482495 0.501081 0.453298 H\n0.757104 0.202995 0.438681 H\n0.900559 0.194365 0.698183 H\n0.961885 0.392614 0.760582 H\n0.652781 0.162846 0.929942 H\n0.325557 0.382350 0.618502 H\n0.425668 0.170038 0.821268 H\n0.919773 0.492103 0.519109 H\n0.585885 0.080781 0.600733 H\n0.154197 0.116962 0.519401 H\n0.320081 0.246154 0.357538 H\n0.685506 0.606238 0.621474 H\n0.575835 0.257331 0.844501 C\n0.345678 0.131347 0.447396 C\n0.809382 0.324349 0.725205 C\n0.738929 0.464675 0.599073 C\n0.513610 0.391866 0.544677 C\n0.564719 0.195226 0.509653 C\n0.438112 0.425119 0.893586 C\n0.202821 0.868636 0.341346 C\n0.407985 0.937859 0.409486 C\n0.080464 0.897552 0.115584 C\n0.713505 0.469526 0.161927 C\n0.047284 0.828871 0.781393 C\n0.188966 0.005806 0.201706 C\n0.855329 0.930199 0.081467 O\n0.567249 0.577564 0.885272 O\n0.184272 0.402990 0.942640 O\n0.225511 0.759289 0.079528 O\n",
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"structure_string": "Sn2 H24 C12 F4\n1.0\n4.421855 -0.064144 0.274256\n1.428171 4.195667 0.329308\n-0.011557 -0.140125 19.251801\nSn H C F\n2 24 12 4\ndirect\n0.314439 0.714661 0.536515 Sn\n0.212519 0.443385 0.059705 Sn\n0.830859 -0.012115 0.902186 H\n0.490517 0.962416 0.955348 H\n0.384142 0.598007 0.876695 H\n0.750371 0.557058 0.829965 H\n0.077571 0.740294 0.367266 H\n0.695086 0.394127 0.442199 H\n0.573967 0.798295 0.411847 H\n0.286716 0.256684 0.292383 H\n0.650113 0.159636 0.334181 H\n0.355534 0.770504 0.245674 H\n0.717484 0.682558 0.287713 H\n0.150606 0.364179 0.410857 H\n0.543756 0.128699 0.784995 H\n0.177244 0.163069 0.830430 H\n0.721678 0.506765 0.725382 H\n0.669398 0.844334 0.669180 H\n0.649986 0.300395 0.621558 H\n0.590048 0.274589 0.177458 H\n0.254732 0.409964 0.657184 H\n0.947144 0.201011 0.219125 H\n0.961953 0.757604 0.171708 H\n0.641376 0.782212 0.120328 H\n0.132547 0.704744 0.761196 H\n0.104446 0.057887 0.711106 H\n0.444533 0.360831 0.317643 C\n0.548358 0.728165 0.856402 C\n0.487518 0.602141 0.431751 C\n0.267790 0.523665 0.382968 C\n0.674708 0.843291 0.917066 C\n0.560719 0.572901 0.263746 C\n0.740529 0.395561 0.200473 C\n0.545131 0.682480 0.693294 C\n0.269682 0.863671 0.741475 C\n0.846369 0.610903 0.145912 C\n0.448720 0.502063 0.638318 C\n0.381163 -0.005745 0.803825 C\n0.083602 0.990617 0.040777 F\n0.196029 0.200627 0.539089 F\n0.822958 0.824944 0.536970 F\n0.874119 0.558916 0.953705 F\n",
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{
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"structure_string": "Ga1 B1 N2\n1.0\n2.834168 0.000000 -0.000000\n-0.000000 2.834168 -0.000000\n0.000000 0.000000 4.257583\nGa B N\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 B\n0.500000 0.000000 0.198290 N\n0.000000 0.500000 0.801710 N\n",
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],
"chemical_system": "B-Ga-N",
"density": 5.270529146267954,
"density_atomic": 0.11696224288919632,
"volume": 34.19907058202862,
"volume_molar": 5.148790422653787,
"formula_full": "Ga1 B1 N2",
"formula_reduced": "GaBN2",
"formula_anonymous": "ABC2",
"energy_above_hull": 3.428527852083333,
"spacegroup": 115
},
{
"id": "jvasp-112175",
"created_at": "2022-09-04T14:38:44.530145Z",
"updated_at": "2022-09-04T14:38:44.530162Z",
"structure_string": "Cd1 H8 C6 O4\n1.0\n3.710755 -0.114924 -0.273016\n-1.233857 4.399242 -0.117171\n0.204102 -0.099605 10.027644\nCd H C O\n1 8 6 4\ndirect\n0.006226 0.786290 0.787368 Cd\n0.242237 0.576539 0.433686 H\n0.709347 0.619117 0.483665 H\n0.163125 0.040396 0.334154 H\n0.377905 0.492234 0.189339 H\n0.303333 0.953341 0.091092 H\n0.770525 0.996096 0.141019 H\n0.634676 0.080271 0.385407 H\n0.849450 0.532130 0.240592 H\n0.707397 0.257737 0.978752 C\n0.578436 0.128091 0.110856 C\n0.569043 0.362562 0.222430 C\n0.305048 0.314878 0.595975 C\n0.434190 0.444452 0.463882 C\n0.443549 0.209953 0.352313 C\n0.899059 0.537739 0.978002 O\n0.387166 0.498881 0.701687 O\n0.113225 0.034922 0.596739 O\n0.625296 0.073791 0.873025 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 2.6223480663476058,
"density_atomic": 0.11696232115265943,
"volume": 162.44547656677543,
"volume_molar": 5.148786977423175,
"formula_full": "Cd1 H8 C6 O4",
"formula_reduced": "CdH8(C3O2)2",
"formula_anonymous": "AB4C6D8",
"energy_above_hull": 4.252808092105263,
"spacegroup": 2
}
]
}