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{
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{
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"created_at": "2022-09-04T14:44:27.217062Z",
"structure_string": "Zn2 H40 S4 N4 O28\n1.0\n13.013145 0.000000 0.000000\n0.000000 6.525206 0.000000\n0.000000 3.341196 8.960383\nZn H S N O\n2 40 4 4 28\ndirect\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.187733 0.807092 0.567989 H\n0.687733 0.192908 0.932011 H\n0.812267 0.192908 0.432011 H\n0.312267 0.807092 0.067989 H\n0.205756 0.598522 0.747736 H\n0.705756 0.401478 0.752264 H\n0.794244 0.401478 0.252264 H\n0.294244 0.598522 0.247736 H\n0.016533 0.455707 0.525796 H\n0.516533 0.544293 0.974204 H\n0.983467 0.544293 0.474204 H\n0.483467 0.455707 0.025796 H\n0.079900 0.680508 0.673956 H\n0.579900 0.319492 0.826044 H\n0.920100 0.319492 0.326044 H\n0.420100 0.680508 0.173956 H\n0.413685 0.666661 0.725004 H\n0.913685 0.333339 0.774996 H\n0.586315 0.333339 0.274996 H\n0.086315 0.666661 0.225004 H\n0.377421 0.890893 0.745989 H\n0.877421 0.109107 0.754011 H\n0.622579 0.109107 0.254011 H\n0.122579 0.890893 0.245989 H\n0.402033 0.044697 0.234459 H\n0.902033 0.955303 0.265541 H\n0.597967 0.955303 0.765541 H\n0.097967 0.044697 0.734459 H\n0.316390 0.001991 0.356754 H\n0.816390 0.998009 0.143246 H\n0.683610 0.998009 0.643246 H\n0.183610 0.001991 0.856754 H\n0.564184 0.685522 0.399793 H\n0.064184 0.314478 0.100207 H\n0.435816 0.314478 0.600207 H\n0.935816 0.685522 0.899793 H\n0.642624 0.694091 0.524404 H\n0.142624 0.305909 0.975596 H\n0.357376 0.305909 0.475596 H\n0.857376 0.694091 0.024404 H\n0.352045 0.227852 0.894570 S\n0.852045 0.772148 0.605430 S\n0.647955 0.772148 0.105430 S\n0.147955 0.227852 0.394570 S\n0.158360 0.701180 0.665803 N\n0.658360 0.298820 0.834197 N\n0.841640 0.298820 0.334197 N\n0.341640 0.701180 0.165803 N\n0.265436 0.375771 0.898339 O\n0.765436 0.624229 0.601661 O\n0.734564 0.624229 0.101661 O\n0.234564 0.375771 0.398339 O\n0.402924 0.138249 0.041922 O\n0.902924 0.861751 0.458078 O\n0.597076 0.861751 0.958078 O\n0.097076 0.138249 0.541922 O\n0.428248 0.353476 0.778998 O\n0.928248 0.646524 0.721002 O\n0.571752 0.646524 0.221002 O\n0.071752 0.353476 0.278998 O\n0.311289 0.037923 0.855888 O\n0.811289 0.962077 0.644112 O\n0.688711 0.962077 0.144112 O\n0.188711 0.037923 0.355888 O\n0.397932 0.822338 0.672748 O\n0.897932 0.177662 0.827252 O\n0.602068 0.177662 0.327252 O\n0.102068 0.822338 0.172748 O\n0.390387 0.972409 0.343051 O\n0.890387 0.027591 0.156949 O\n0.609613 0.027591 0.656949 O\n0.109613 0.972409 0.843051 O\n0.568896 0.711351 0.495577 O\n0.068896 0.288649 0.004423 O\n0.431104 0.288649 0.504423 O\n0.931104 0.711351 0.995577 O\n",
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{
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"created_at": "2022-09-04T14:46:09.733565Z",
"structure_string": "Li8 Fe8 B16 O40\n1.0\n10.836024 0.000000 0.000000\n0.000000 5.483918 0.000000\n0.000000 2.209500 11.818919\nLi Fe B O\n8 8 16 40\ndirect\n0.625121 0.367532 0.061359 Li\n0.874879 0.867532 0.061359 Li\n0.112213 0.118743 0.439146 Li\n0.387787 0.618743 0.439146 Li\n0.612213 0.381257 0.560854 Li\n0.887787 0.881257 0.560854 Li\n0.125121 0.132468 0.938641 Li\n0.374879 0.632468 0.938641 Li\n0.376774 0.270651 0.238199 Fe\n0.874688 0.249405 0.258801 Fe\n0.123226 0.770651 0.238199 Fe\n0.625312 0.749405 0.258801 Fe\n0.374688 0.250595 0.741199 Fe\n0.876774 0.229349 0.761801 Fe\n0.125312 0.750595 0.741199 Fe\n0.623226 0.729349 0.761801 Fe\n0.369937 0.143681 0.003331 B\n0.130063 0.643681 0.003331 B\n0.119173 0.308957 0.165471 B\n0.380827 0.808957 0.165471 B\n0.627672 0.204690 0.336243 B\n0.872328 0.704690 0.336243 B\n0.388061 0.157222 0.507919 B\n0.888061 0.342778 0.492081 B\n0.111939 0.657222 0.507919 B\n0.611939 0.842778 0.492081 B\n0.127672 0.295310 0.663757 B\n0.372328 0.795310 0.663757 B\n0.619173 0.191043 0.834529 B\n0.880827 0.691043 0.834529 B\n0.869937 0.356319 0.996669 B\n0.630063 0.856319 0.996669 B\n0.396204 0.318906 0.067182 O\n0.111145 0.385963 0.048661 O\n0.821191 0.298699 0.102556 O\n0.103796 0.818906 0.067182 O\n0.388855 0.885963 0.048661 O\n0.678809 0.798699 0.102556 O\n0.044988 0.120095 0.219658 O\n0.554378 0.115128 0.257788 O\n0.198910 0.430945 0.226530 O\n0.455012 0.620095 0.219658 O\n0.705003 0.402864 0.298797 O\n0.945622 0.615128 0.257788 O\n0.301090 0.930945 0.226530 O\n0.794997 0.902864 0.298797 O\n0.356194 0.255419 0.399589 O\n0.627733 0.102314 0.452297 O\n0.927940 0.190060 0.421201 O\n0.143806 0.755419 0.399589 O\n0.872267 0.602314 0.452297 O\n0.572060 0.690060 0.421201 O\n0.427940 0.309940 0.578799 O\n0.127733 0.397686 0.547703 O\n0.856194 0.244581 0.600411 O\n0.072060 0.809940 0.578799 O\n0.372267 0.897686 0.547703 O\n0.643806 0.744581 0.600411 O\n0.205003 0.097136 0.701203 O\n0.698910 0.069055 0.773470 O\n0.054378 0.384872 0.742212 O\n0.294997 0.597136 0.701203 O\n0.544988 0.379905 0.780342 O\n0.801090 0.569055 0.773470 O\n0.445622 0.884872 0.742212 O\n0.955012 0.879905 0.780342 O\n0.321191 0.201301 0.897444 O\n0.611145 0.114037 0.951339 O\n0.896204 0.181094 0.932818 O\n0.178809 0.701301 0.897444 O\n0.888855 0.614037 0.951339 O\n0.603796 0.681094 0.932818 O\n",
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{
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{
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{
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"density_atomic": 0.10253306951123002,
"volume": 1170.3541166965347,
"volume_molar": 5.873364358159998,
"formula_full": "C120",
"formula_reduced": "C",
"formula_anonymous": "A",
"energy": -1023.52351202,
"energy_per_atom": -8.529362600166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1023.52351202,
"band_gap": 0.1060000000000003,
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"is_magnetic": false,
"total_magnetization": 1.55e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.024000Z",
"spacegroup": 58
}
]
}