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{
"id": "mp-1173652",
"created_at": "2022-09-04T14:41:13.027598Z",
"structure_string": "Na2 Mg4 Fe6 P8 H36 O52\n1.0\n13.264769 0.000000 0.000000\n0.000000 9.542399 0.000000\n0.000000 7.168906 10.427929\nNa Mg Fe P H O\n2 4 6 8 36 52\ndirect\n0.862878 0.000000 0.750000 Na\n0.137122 0.000000 0.250000 Na\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.479729 0.500000 0.250000 Mg\n0.520271 0.500000 0.750000 Mg\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.405306 0.000000 0.250000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.594694 0.000000 0.750000 Fe\n0.675533 0.712804 0.048710 P\n0.675533 0.287196 0.451290 P\n0.712119 0.056002 0.368185 P\n0.712119 0.943998 0.131815 P\n0.287881 0.056002 0.868185 P\n0.287881 0.943998 0.631815 P\n0.324467 0.712804 0.548710 P\n0.324467 0.287196 0.951290 P\n0.102037 0.568737 0.806102 H\n0.102037 0.431263 0.693898 H\n0.254022 0.577783 0.607613 H\n0.254022 0.422217 0.892387 H\n0.653586 0.166901 0.840897 H\n0.653586 0.833099 0.659103 H\n0.246549 0.173273 0.663854 H\n0.246549 0.826727 0.836146 H\n0.296703 0.530759 0.324238 H\n0.296703 0.469241 0.175762 H\n0.873012 0.168789 0.038863 H\n0.873012 0.831211 0.461137 H\n0.626093 0.609511 0.875217 H\n0.626093 0.390489 0.624783 H\n0.939036 0.192563 0.176722 H\n0.939036 0.807437 0.323278 H\n0.904302 0.760606 0.690208 H\n0.904302 0.239394 0.809792 H\n0.095698 0.760606 0.190208 H\n0.095698 0.239394 0.309792 H\n0.060964 0.192563 0.676722 H\n0.060964 0.807437 0.823278 H\n0.373907 0.609511 0.375217 H\n0.373907 0.390489 0.124783 H\n0.126988 0.168789 0.538863 H\n0.126988 0.831211 0.961137 H\n0.703297 0.530759 0.824238 H\n0.703297 0.469241 0.675762 H\n0.753451 0.173273 0.163854 H\n0.753451 0.826727 0.336146 H\n0.346414 0.166901 0.340897 H\n0.346414 0.833099 0.159103 H\n0.745978 0.577783 0.107613 H\n0.745978 0.422217 0.392387 H\n0.897963 0.568737 0.306102 H\n0.897963 0.431263 0.193898 H\n0.948196 0.206926 0.012689 O\n0.948196 0.793074 0.487311 O\n0.264502 0.858441 0.554433 O\n0.264502 0.141559 0.945567 O\n0.071289 0.126190 0.339121 O\n0.071289 0.873810 0.160879 O\n0.239211 0.193621 0.733832 O\n0.239211 0.806379 0.766168 O\n0.768742 0.887619 0.434235 O\n0.768742 0.112381 0.065765 O\n0.895985 0.495249 0.398991 O\n0.895985 0.504751 0.101009 O\n0.424829 0.674044 0.619320 O\n0.424829 0.325956 0.880680 O\n0.407123 0.894606 0.152329 O\n0.407123 0.105394 0.347671 O\n0.811670 0.466083 0.715585 O\n0.811670 0.533917 0.784415 O\n0.666907 0.221847 0.592410 O\n0.666907 0.778153 0.907590 O\n0.994827 0.214605 0.117272 O\n0.994827 0.785395 0.382728 O\n0.600459 0.965791 0.139065 O\n0.600459 0.034209 0.360935 O\n0.627204 0.466305 0.654233 O\n0.627204 0.533695 0.845767 O\n0.372796 0.466305 0.154233 O\n0.372796 0.533695 0.345767 O\n0.399541 0.965791 0.639065 O\n0.399541 0.034209 0.860935 O\n0.005173 0.214605 0.617272 O\n0.005173 0.785395 0.882728 O\n0.333093 0.221847 0.092410 O\n0.333093 0.778153 0.407590 O\n0.188330 0.466083 0.215585 O\n0.188330 0.533917 0.284415 O\n0.592877 0.894606 0.652329 O\n0.592877 0.105394 0.847671 O\n0.575171 0.674044 0.119320 O\n0.575171 0.325956 0.380680 O\n0.104015 0.495249 0.898991 O\n0.104015 0.504751 0.601009 O\n0.231258 0.887619 0.934235 O\n0.231258 0.112381 0.565765 O\n0.760789 0.193621 0.233832 O\n0.760789 0.806379 0.266168 O\n0.928711 0.126190 0.839121 O\n0.928711 0.873810 0.660879 O\n0.735498 0.858441 0.054433 O\n0.735498 0.141559 0.445567 O\n0.051804 0.206926 0.512689 O\n0.051804 0.793074 0.987311 O\n",
"nsites": 108,
"nelements": 6,
"elements": [
"Na",
"Mg",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Mg-Na-O-P",
"density": 2.005707983563118,
"density_atomic": 0.08182168645901954,
"volume": 1319.9434608829763,
"volume_molar": 7.360078996924849,
"formula_full": "Na2 Mg4 Fe6 P8 H36 O52",
"formula_reduced": "NaMg2Fe3P4(H9O13)2",
"formula_anonymous": "AB2C3D4E18F26",
"energy": -644.6053958,
"energy_per_atom": -5.96856847962963,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -595.3453958,
"band_gap": 0.7998,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.170000Z",
"spacegroup": 13
},
{
"id": "mp-1196794",
"created_at": "2022-09-04T14:41:14.851293Z",
"structure_string": "K2 Zn4 Ru4 C8 Cl4 O48\n1.0\n8.203387 7.652870 0.000000\n-8.203387 7.652870 0.000000\n0.000000 2.286037 9.578688\nK Zn Ru C Cl O\n2 4 4 8 4 48\ndirect\n0.849151 0.849151 0.432486 K\n0.150849 0.150849 0.567514 K\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.500000 0.000000 0.500000 Zn\n0.015712 0.015712 0.110343 Ru\n0.984288 0.984288 0.889657 Ru\n0.451424 0.451424 0.113070 Ru\n0.548576 0.548576 0.886930 Ru\n0.283437 0.529336 0.922309 C\n0.529336 0.283437 0.922309 C\n0.716563 0.470664 0.077691 C\n0.470664 0.716563 0.077691 C\n0.003538 0.241601 0.917755 C\n0.241601 0.003538 0.917755 C\n0.996462 0.758399 0.082245 C\n0.758399 0.996462 0.082245 C\n0.055174 0.055174 0.332915 Cl\n0.944826 0.944826 0.667085 Cl\n0.343903 0.343903 0.331586 Cl\n0.656097 0.656097 0.668414 Cl\n0.016909 0.193068 0.044971 O\n0.193068 0.016909 0.044971 O\n0.983091 0.806932 0.955029 O\n0.806932 0.983091 0.955029 O\n0.293884 0.468722 0.045776 O\n0.468722 0.293884 0.045776 O\n0.706116 0.531278 0.954224 O\n0.531278 0.706116 0.954224 O\n0.005058 0.836336 0.169565 O\n0.836336 0.005058 0.169565 O\n0.994942 0.163664 0.830435 O\n0.163664 0.994942 0.830435 O\n0.612932 0.440633 0.166355 O\n0.440633 0.612932 0.166355 O\n0.387068 0.559367 0.833645 O\n0.559367 0.387068 0.833645 O\n0.185124 0.556865 0.888994 O\n0.556865 0.185124 0.888994 O\n0.814876 0.443135 0.111006 O\n0.443135 0.814876 0.111006 O\n0.999611 0.352094 0.879009 O\n0.352094 0.999611 0.879009 O\n0.000389 0.647906 0.120991 O\n0.647906 0.000389 0.120991 O\n0.039644 0.337915 0.453477 O\n0.337915 0.039644 0.453477 O\n0.960356 0.662085 0.546523 O\n0.662085 0.960356 0.546523 O\n0.107583 0.378993 0.545525 O\n0.378993 0.107583 0.545525 O\n0.892417 0.621007 0.454475 O\n0.621007 0.892417 0.454475 O\n0.191643 0.623517 0.352084 O\n0.623517 0.191643 0.352084 O\n0.808357 0.376483 0.647916 O\n0.376483 0.808357 0.647916 O\n0.267240 0.783882 0.650339 O\n0.783882 0.267240 0.650339 O\n0.732760 0.216118 0.349661 O\n0.216118 0.732760 0.349661 O\n0.604820 0.473397 0.465643 O\n0.473397 0.604820 0.465643 O\n0.395180 0.526603 0.534357 O\n0.526603 0.395180 0.534357 O\n0.063609 0.396982 0.154941 O\n0.396982 0.063609 0.154941 O\n0.936391 0.603018 0.845059 O\n0.603018 0.936391 0.845059 O\n",
"nsites": 70,
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"elements": [
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"Ru",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-K-O-Ru-Zn",
"density": 2.416178251695761,
"density_atomic": 0.058202880765439356,
"volume": 1202.689610538414,
"volume_molar": 10.34680875035987,
"formula_full": "K2 Zn4 Ru4 C8 Cl4 O48",
"formula_reduced": "KZn2Ru2C4(ClO12)2",
"formula_anonymous": "AB2C2D2E4F24",
"energy": -406.59012084,
"energy_per_atom": -5.808430297714286,
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"updated_at": "2021-11-28T01:35:18.408000Z",
"spacegroup": 12
},
{
"id": "mp-1180020",
"created_at": "2022-09-04T14:41:15.172785Z",
"structure_string": "Na2 Mn6 Cu2 H48 S8 O48\n1.0\n9.171681 -6.160170 0.000000\n9.171681 6.160170 0.000000\n5.034197 0.000000 9.834851\nNa Mn Cu H S O\n2 6 2 48 8 48\ndirect\n0.503548 0.503548 0.503548 Na\n0.003548 0.003548 0.003548 Na\n0.971750 0.492539 0.068159 Mn\n0.492539 0.068159 0.971750 Mn\n0.068159 0.971750 0.492539 Mn\n0.568159 0.992539 0.471750 Mn\n0.992539 0.471750 0.568159 Mn\n0.471750 0.568159 0.992539 Mn\n0.272052 0.272052 0.272052 Cu\n0.772052 0.772052 0.772052 Cu\n0.612755 0.295310 0.337811 H\n0.295310 0.337811 0.612755 H\n0.337811 0.612755 0.295310 H\n0.837811 0.795310 0.112755 H\n0.795310 0.112755 0.837811 H\n0.112755 0.837811 0.795310 H\n0.669640 0.239308 0.461562 H\n0.239308 0.461562 0.669640 H\n0.461562 0.669640 0.239308 H\n0.961562 0.739308 0.169640 H\n0.739308 0.169640 0.961562 H\n0.169640 0.961562 0.739308 H\n0.711403 0.634473 0.445583 H\n0.634473 0.445583 0.711403 H\n0.445583 0.711403 0.634473 H\n0.945583 0.134473 0.211403 H\n0.134473 0.211403 0.945583 H\n0.211403 0.945583 0.134473 H\n0.725081 0.608941 0.309376 H\n0.608941 0.309376 0.725081 H\n0.309376 0.725081 0.608941 H\n0.809376 0.108941 0.225081 H\n0.108941 0.225081 0.809376 H\n0.225081 0.809376 0.108941 H\n0.898249 0.392613 0.362182 H\n0.392613 0.362182 0.898249 H\n0.362182 0.898249 0.392613 H\n0.862182 0.892613 0.398249 H\n0.892613 0.398249 0.862182 H\n0.398249 0.862182 0.892613 H\n0.789608 0.382682 0.309288 H\n0.382682 0.309288 0.789608 H\n0.309288 0.789608 0.382682 H\n0.809288 0.882682 0.289608 H\n0.882682 0.289608 0.809288 H\n0.289608 0.809288 0.882682 H\n0.744810 0.466441 0.050991 H\n0.466441 0.050991 0.744810 H\n0.050991 0.744810 0.466441 H\n0.550991 0.966441 0.244810 H\n0.966441 0.244810 0.550991 H\n0.244810 0.550991 0.966441 H\n0.843357 0.311399 0.083257 H\n0.311399 0.083257 0.843357 H\n0.083257 0.843357 0.311399 H\n0.583257 0.811399 0.343357 H\n0.811399 0.343357 0.583257 H\n0.343357 0.583257 0.811399 H\n0.182281 0.182281 0.182281 S\n0.682281 0.682281 0.682281 S\n0.676263 0.734577 0.002208 S\n0.734577 0.002208 0.676263 S\n0.002208 0.676263 0.734577 S\n0.502208 0.234577 0.176263 S\n0.234577 0.176263 0.502208 S\n0.176263 0.502208 0.234577 S\n0.648657 0.323619 0.389821 O\n0.323619 0.389821 0.648657 O\n0.389821 0.648657 0.323619 O\n0.889821 0.823619 0.148657 O\n0.823619 0.148657 0.889821 O\n0.148657 0.889821 0.823619 O\n0.659087 0.650000 0.382398 O\n0.650000 0.382398 0.659087 O\n0.382398 0.659087 0.650000 O\n0.882398 0.150000 0.159087 O\n0.150000 0.159087 0.882398 O\n0.159087 0.882398 0.150000 O\n0.860871 0.430259 0.282014 O\n0.430259 0.282014 0.860871 O\n0.282014 0.860871 0.430259 O\n0.782014 0.930259 0.360871 O\n0.930259 0.360871 0.782014 O\n0.360871 0.782014 0.930259 O\n0.790097 0.680641 0.071615 O\n0.680641 0.071615 0.790098 O\n0.071615 0.790098 0.680641 O\n0.571615 0.180641 0.290097 O\n0.180641 0.290097 0.571615 O\n0.290097 0.571615 0.180641 O\n0.101814 0.564038 0.121531 O\n0.564038 0.121531 0.101814 O\n0.121531 0.101814 0.564038 O\n0.621531 0.064038 0.601814 O\n0.064038 0.601814 0.621531 O\n0.601814 0.621531 0.064038 O\n0.839069 0.409321 0.026797 O\n0.409321 0.026797 0.839069 O\n0.026797 0.839069 0.409321 O\n0.526797 0.909321 0.339069 O\n0.909321 0.339069 0.526797 O\n0.339069 0.526797 0.909321 O\n0.853548 0.055140 0.576159 O\n0.055140 0.576159 0.853548 O\n0.576159 0.853548 0.055140 O\n0.076159 0.555140 0.353548 O\n0.555140 0.353548 0.076159 O\n0.353548 0.076159 0.555140 O\n0.118524 0.287921 0.069688 O\n0.287921 0.069688 0.118524 O\n0.069688 0.118524 0.287921 O\n0.569688 0.787921 0.618524 O\n0.787921 0.618524 0.569688 O\n0.618524 0.569688 0.787921 O\n",
"nsites": 114,
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"elements": [
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"H",
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"O"
],
"chemical_system": "Cu-H-Mn-Na-O-S",
"density": 2.3542250054874154,
"density_atomic": 0.10258064665716023,
"volume": 1111.3207385112803,
"volume_molar": 5.870640277914108,
"formula_full": "Na2 Mn6 Cu2 H48 S8 O48",
"formula_reduced": "NaMn3CuH24(SO6)4",
"formula_anonymous": "ABC3D4E24F24",
"energy": -666.49990102,
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"updated_at": "2021-11-28T01:35:17.354000Z",
"spacegroup": 161
},
{
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