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"id": "mp-1196041",
"created_at": "2022-09-04T14:39:09.045740Z",
"structure_string": "Al4 H64 S6 O56\n1.0\n6.065281 0.045661 -0.053935\n1.026234 7.444893 0.331717\n-0.262831 0.304080 27.340622\nAl H S O\n4 64 6 56\ndirect\n0.509384 0.259718 0.598787 Al\n0.490616 0.740282 0.401213 Al\n0.495988 0.281118 0.902207 Al\n0.504012 0.718882 0.097794 Al\n0.702934 0.540493 0.605896 H\n0.297066 0.459507 0.394104 H\n0.473750 0.566845 0.637818 H\n0.526250 0.433155 0.362182 H\n0.304112 0.483415 0.532871 H\n0.695888 0.516585 0.467129 H\n0.318231 0.284387 0.510986 H\n0.681769 0.715613 0.489014 H\n0.571753 0.944210 0.564673 H\n0.428247 0.055790 0.435327 H\n0.313150 0.977729 0.583827 H\n0.686850 0.022271 0.416173 H\n0.697652 0.259260 0.683287 H\n0.302348 0.740740 0.316713 H\n0.673801 0.046423 0.674097 H\n0.326199 0.953577 0.325903 H\n0.120052 0.408187 0.614205 H\n0.879948 0.591813 0.385795 H\n0.194719 0.278928 0.663666 H\n0.805281 0.721072 0.336334 H\n0.899920 0.110700 0.578574 H\n0.100080 0.889300 0.421426 H\n0.808029 0.243964 0.531656 H\n0.191971 0.756036 0.468344 H\n0.536415 0.116152 0.819850 H\n0.463585 0.883848 0.180150 H\n0.730543 0.244813 0.823268 H\n0.269457 0.755187 0.176732 H\n0.552139 0.953857 0.936463 H\n0.447861 0.046143 0.063537 H\n0.287756 0.997963 0.918033 H\n0.712244 0.002037 0.081967 H\n0.808972 0.249938 0.967306 H\n0.191028 0.750062 0.032694 H\n0.885961 0.112288 0.924131 H\n0.114039 0.887712 0.075869 H\n0.307783 0.496691 0.965355 H\n0.692217 0.503309 0.034645 H\n0.324937 0.293336 0.988908 H\n0.675063 0.706664 0.011092 H\n0.699884 0.557592 0.892428 H\n0.300116 0.442408 0.107572 H\n0.494076 0.571235 0.850733 H\n0.505924 0.428765 0.149267 H\n0.110650 0.451246 0.886259 H\n0.889350 0.548754 0.113741 H\n0.138401 0.322338 0.840924 H\n0.861599 0.677662 0.159076 H\n0.530311 0.959886 0.756758 H\n0.469689 0.040114 0.243242 H\n0.300202 0.086182 0.760501 H\n0.699798 0.913818 0.239499 H\n0.378713 0.779569 0.797572 H\n0.621287 0.220431 0.202428 H\n0.276970 0.604096 0.785522 H\n0.723030 0.395904 0.214478 H\n0.819934 0.764283 0.720997 H\n0.180066 0.235717 0.279003 H\n0.574348 0.781348 0.699402 H\n0.425652 0.218652 0.300598 H\n0.242502 0.632227 0.698979 H\n0.757498 0.367773 0.301021 H\n0.221700 0.776392 0.654272 H\n0.778300 0.223608 0.345728 H\n0.989388 0.755240 0.561983 S\n0.010612 0.244760 0.438017 S\n0.977253 0.765730 0.938757 S\n0.022747 0.234270 0.061243 S\n0.976206 0.380255 0.742492 S\n0.023794 0.619745 0.257508 S\n0.776939 0.828669 0.534759 O\n0.223061 0.171331 0.465241 O\n0.065031 0.902962 0.590205 O\n0.934969 0.097038 0.409795 O\n0.952202 0.604682 0.596888 O\n0.047798 0.395318 0.403112 O\n0.163107 0.690381 0.526697 O\n0.836893 0.309619 0.473303 O\n0.042807 0.929641 0.912904 O\n0.957193 0.070359 0.087096 O\n0.762907 0.819095 0.963854 O\n0.237093 0.180905 0.036146 O\n0.154246 0.688524 0.975600 O\n0.845754 0.311476 0.024400 O\n0.946578 0.629231 0.902658 O\n0.053422 0.370769 0.097342 O\n0.755385 0.399583 0.717164 O\n0.244615 0.600417 0.282836 O\n0.139958 0.245196 0.718047 O\n0.860042 0.754804 0.281953 O\n0.961307 0.314233 0.794512 O\n0.038693 0.685767 0.205488 O\n0.058295 0.559983 0.740267 O\n0.941705 0.440017 0.259733 O\n0.555841 0.498045 0.611088 O\n0.444159 0.501955 0.388912 O\n0.378851 0.355602 0.536607 O\n0.621149 0.644398 0.463393 O\n0.459918 0.023286 0.583415 O\n0.540082 0.976714 0.416585 O\n0.650675 0.171666 0.658723 O\n0.349325 0.828334 0.341277 O\n0.224721 0.300976 0.627093 O\n0.775279 0.699024 0.372907 O\n0.791759 0.218586 0.567654 O\n0.208241 0.781414 0.432346 O\n0.614514 0.191906 0.842087 O\n0.385486 0.808094 0.157913 O\n0.432723 0.046666 0.920870 O\n0.567277 0.953334 0.079130 O\n0.783025 0.223775 0.932310 O\n0.216975 0.776225 0.067690 O\n0.382587 0.369916 0.962290 O\n0.617413 0.630084 0.037710 O\n0.555772 0.515227 0.884362 O\n0.444228 0.484773 0.115638 O\n0.204714 0.343478 0.873504 O\n0.795286 0.656522 0.126496 O\n0.415731 0.004747 0.780459 O\n0.584269 0.995253 0.219541 O\n0.406705 0.646658 0.800805 O\n0.593295 0.353342 0.199195 O\n0.691513 0.853008 0.709039 O\n0.308487 0.146992 0.290961 O\n0.331477 0.695428 0.674880 O\n0.668523 0.304572 0.325120 O\n",
"nsites": 130,
"nelements": 4,
"elements": [
"Al",
"H",
"S",
"O"
],
"chemical_system": "Al-H-O-S",
"density": 1.6985770182210034,
"density_atomic": 0.1054718338005852,
"volume": 1232.5565538738051,
"volume_molar": 5.709714663145059,
"formula_full": "Al4 H64 S6 O56",
"formula_reduced": "Al2H32S3O28",
"formula_anonymous": "A2B3C28D32",
"energy": -738.00836335,
"energy_per_atom": -5.676987410384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -699.53636335,
"band_gap": 4.6645,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002147,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.984000Z",
"spacegroup": 2
},
{
"id": "mp-19310",
"created_at": "2022-09-04T14:39:14.691387Z",
"structure_string": "Na3 Co1 N6 O12\n1.0\n5.521362 -3.970389 0.000000\n5.521362 3.970389 0.000000\n2.666272 0.000000 6.256231\nNa Co N O\n3 1 6 12\ndirect\n0.736397 0.736397 0.736397 Na\n0.263603 0.263603 0.263603 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Co\n0.796081 0.171220 0.816427 N\n0.203919 0.828780 0.183573 N\n0.171220 0.816427 0.796081 N\n0.828780 0.183573 0.203919 N\n0.183573 0.203919 0.828780 N\n0.816427 0.796081 0.171220 N\n0.304588 0.912696 0.244188 O\n0.244188 0.304588 0.912697 O\n0.755812 0.695412 0.087304 O\n0.237567 0.233635 0.629335 O\n0.233635 0.629335 0.237567 O\n0.766365 0.370665 0.762433 O\n0.912697 0.244188 0.304588 O\n0.629335 0.237567 0.233635 O\n0.762433 0.766365 0.370665 O\n0.695412 0.087303 0.755812 O\n0.087304 0.755812 0.695412 O\n0.370665 0.762433 0.766365 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Na",
"Co",
"N",
"O"
],
"chemical_system": "Co-N-Na-O",
"density": 2.445338981127864,
"density_atomic": 0.08020484952177143,
"volume": 274.2976282753096,
"volume_molar": 7.508449670945775,
"formula_full": "Na3 Co1 N6 O12",
"formula_reduced": "Na3Co(NO2)6",
"formula_anonymous": "AB3C6D12",
"energy": -143.63838632,
"energy_per_atom": -6.52901756,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.75638632,
"band_gap": 2.5223,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.971000Z",
"spacegroup": 148
}
]
}