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{
"id": "mp-773025",
"created_at": "2022-09-04T14:45:14.929642Z",
"structure_string": "H48 Pt1 W6 C8 N24 O24\n1.0\n8.346495 -6.558958 0.000000\n8.346495 6.558958 0.000000\n3.192245 0.000000 10.123907\nH Pt W C N O\n48 1 6 8 24 24\ndirect\n0.862740 0.042277 0.721465 H\n0.854788 0.171128 0.350427 H\n0.885387 0.209687 0.493111 H\n0.957723 0.278535 0.137260 H\n0.649573 0.145212 0.828872 H\n0.478452 0.006914 0.361961 H\n0.506889 0.114613 0.790313 H\n0.923170 0.552426 0.678755 H\n0.993086 0.638039 0.521548 H\n0.953737 0.598270 0.865032 H\n0.580416 0.273072 0.381234 H\n0.761503 0.466026 0.529327 H\n0.790313 0.506889 0.114613 H\n0.321245 0.076830 0.447574 H\n0.401731 0.134968 0.046263 H\n0.470673 0.238497 0.533974 H\n0.618766 0.419584 0.726928 H\n0.828872 0.649573 0.145212 H\n0.278535 0.137260 0.957723 H\n0.726928 0.618766 0.419584 H\n0.447574 0.321245 0.076830 H\n0.134968 0.046263 0.401730 H\n0.638039 0.521548 0.993086 H\n0.533974 0.470673 0.238497 H\n0.466026 0.529327 0.761503 H\n0.361961 0.478452 0.006914 H\n0.865032 0.953737 0.598270 H\n0.552426 0.678755 0.923170 H\n0.273072 0.381234 0.580416 H\n0.721465 0.862740 0.042277 H\n0.171128 0.350427 0.854788 H\n0.381234 0.580416 0.273072 H\n0.529327 0.761503 0.466026 H\n0.598270 0.865032 0.953737 H\n0.678755 0.923170 0.552426 H\n0.209687 0.493111 0.885387 H\n0.238497 0.533974 0.470673 H\n0.419584 0.726928 0.618766 H\n0.046263 0.401730 0.134968 H\n0.006914 0.361961 0.478452 H\n0.076830 0.447574 0.321245 H\n0.493111 0.885387 0.209687 H\n0.521548 0.993086 0.638039 H\n0.350427 0.854788 0.171128 H\n0.042277 0.721465 0.862740 H\n0.114613 0.790313 0.506889 H\n0.145212 0.828872 0.649573 H\n0.137260 0.957723 0.278535 H\n0.000000 0.000000 0.000000 Pt\n0.896567 0.287098 0.819956 W\n0.712902 0.180044 0.103433 W\n0.180044 0.103433 0.712902 W\n0.819956 0.896567 0.287098 W\n0.287098 0.819956 0.896567 W\n0.103433 0.712902 0.180044 W\n0.968638 0.312990 0.318764 C\n0.681236 0.031362 0.687010 C\n0.687010 0.681236 0.031362 C\n0.585003 0.585003 0.585003 C\n0.414997 0.414997 0.414997 C\n0.312990 0.318764 0.968638 C\n0.318764 0.968638 0.312990 C\n0.031362 0.687010 0.681236 C\n0.812994 0.011820 0.664812 N\n0.898396 0.223467 0.393032 N\n0.988180 0.335188 0.187006 N\n0.606968 0.101604 0.776533 N\n0.981546 0.616323 0.621594 N\n0.378406 0.018454 0.383677 N\n0.497908 0.301313 0.447375 N\n0.776533 0.606968 0.101604 N\n0.698687 0.552625 0.502092 N\n0.335188 0.187006 0.988180 N\n0.552625 0.502092 0.698687 N\n0.383677 0.378406 0.018454 N\n0.616323 0.621594 0.981546 N\n0.447375 0.497908 0.301313 N\n0.664812 0.812994 0.011820 N\n0.301313 0.447375 0.497908 N\n0.223467 0.393032 0.898396 N\n0.502092 0.698687 0.552625 N\n0.621594 0.981546 0.616323 N\n0.018454 0.383677 0.378406 N\n0.393032 0.898396 0.223467 N\n0.011820 0.664812 0.812994 N\n0.101604 0.776533 0.606968 N\n0.187006 0.988180 0.335188 N\n0.977916 0.080887 0.809724 O\n0.919113 0.190276 0.022084 O\n0.766927 0.091315 0.275081 O\n0.854100 0.325396 0.657982 O\n0.724919 0.233073 0.908685 O\n0.870526 0.445702 0.862932 O\n0.554298 0.137068 0.129474 O\n0.674604 0.342018 0.145900 O\n0.342018 0.145900 0.674604 O\n0.908685 0.724919 0.233073 O\n0.190276 0.022084 0.919113 O\n0.137068 0.129474 0.554298 O\n0.862932 0.870526 0.445702 O\n0.809724 0.977916 0.080887 O\n0.091315 0.275081 0.766927 O\n0.657982 0.854100 0.325396 O\n0.325396 0.657982 0.854100 O\n0.445702 0.862932 0.870526 O\n0.129474 0.554298 0.137068 O\n0.275081 0.766927 0.091315 O\n0.145900 0.674604 0.342018 O\n0.233073 0.908685 0.724919 O\n0.080887 0.809724 0.977916 O\n0.022084 0.919113 0.190276 O\n",
"nsites": 111,
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"elements": [
"H",
"Pt",
"W",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Pt-W",
"density": 3.239930555173032,
"density_atomic": 0.10013959915529538,
"volume": 1108.45260952026,
"volume_molar": 6.0137456219102,
"formula_full": "H48 Pt1 W6 C8 N24 O24",
"formula_reduced": "H48PtW6C8(NO)24",
"formula_anonymous": "AB6C8D24E24F48",
"energy": -730.92379319,
"energy_per_atom": -6.584899037747747,
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"energy_uncorrected": -687.80779319,
"band_gap": 2.9777,
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"total_magnetization": 0.0137842,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.009000Z",
"spacegroup": 148
},
{
"id": "mp-1201982",
"created_at": "2022-09-04T14:45:19.255975Z",
"structure_string": "K4 U2 H12 C8 Se2 O30\n1.0\n7.334825 0.000000 0.000000\n0.624000 9.009777 0.000000\n0.183143 1.140119 12.574125\nK U H C Se O\n4 2 12 8 2 30\ndirect\n0.178424 0.995041 0.757273 K\n0.821576 0.004959 0.242727 K\n0.207681 0.489969 0.659759 K\n0.792319 0.510031 0.340241 K\n0.300225 0.753727 0.275859 U\n0.699775 0.246273 0.724141 U\n0.183389 0.237714 0.461341 H\n0.816611 0.762286 0.538659 H\n0.311586 0.582790 0.904078 H\n0.688414 0.417210 0.095922 H\n0.422091 0.426531 0.897531 H\n0.577909 0.573469 0.102469 H\n0.180396 0.389007 0.975214 H\n0.819604 0.610993 0.024786 H\n0.109599 0.335564 0.104850 H\n0.890401 0.664436 0.895150 H\n0.154272 0.206643 0.010340 H\n0.845728 0.793357 0.989660 H\n0.251082 0.957293 0.046164 C\n0.748918 0.042707 0.953836 C\n0.320027 0.801514 0.012931 C\n0.679973 0.198486 0.987069 C\n0.283935 0.808517 0.527680 C\n0.716065 0.191483 0.472320 C\n0.239065 0.967030 0.471652 C\n0.760935 0.032970 0.528348 C\n0.277445 0.333383 0.295340 Se\n0.722555 0.666617 0.704660 Se\n0.054813 0.728257 0.271591 O\n0.945187 0.271743 0.728409 O\n0.543926 0.785114 0.279470 O\n0.456074 0.214886 0.720530 O\n0.231184 0.966602 0.145895 O\n0.768816 0.033398 0.854105 O\n0.360153 0.705974 0.092271 O\n0.639847 0.294026 0.907729 O\n0.217987 0.062000 0.974273 O\n0.782013 0.938000 0.025727 O\n0.329574 0.778235 0.916932 O\n0.670426 0.221765 0.083068 O\n0.233411 0.972442 0.369812 O\n0.766589 0.027558 0.630188 O\n0.302253 0.705884 0.462924 O\n0.697747 0.294116 0.537076 O\n0.297335 0.788009 0.626333 O\n0.702665 0.211991 0.373667 O\n0.211365 0.075499 0.526548 O\n0.788635 0.924501 0.473452 O\n0.169414 0.343346 0.423718 O\n0.830586 0.656654 0.576282 O\n0.090339 0.364377 0.217357 O\n0.909661 0.635623 0.782643 O\n0.372601 0.503349 0.288002 O\n0.627399 0.496651 0.711998 O\n0.297823 0.475937 0.893080 O\n0.702177 0.524063 0.106920 O\n0.106299 0.316521 0.024065 O\n0.893701 0.683479 0.975935 O\n",
"nsites": 58,
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"elements": [
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"U",
"H",
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"Se",
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],
"chemical_system": "C-H-K-O-Se-U",
"density": 2.754767661030775,
"density_atomic": 0.06979855337980921,
"volume": 830.9627806237285,
"volume_molar": 8.627887640063953,
"formula_full": "K4 U2 H12 C8 Se2 O30",
"formula_reduced": "K2UH6C4SeO15",
"formula_anonymous": "ABC2D4E6F15",
"energy": -403.11324174,
"energy_per_atom": -6.950228305862068,
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"updated_at": "2021-11-28T01:36:55.218000Z",
"spacegroup": 2
},
{
"id": "mp-772639",
"created_at": "2022-09-04T14:45:22.692238Z",
"structure_string": "Na10 Li2 Mn4 P4 C4 O28\n1.0\n6.812774 0.000000 0.000000\n-0.036663 8.962663 0.000000\n-0.020245 -0.021610 10.329746\nNa Li Mn P C O\n10 2 4 4 4 28\ndirect\n0.250115 0.917126 0.879738 Na\n0.248902 0.917647 0.380579 Na\n0.001726 0.741499 0.624180 Na\n0.498384 0.741462 0.624063 Na\n0.002322 0.740710 0.123957 Na\n0.497759 0.740590 0.123860 Na\n0.501838 0.259126 0.875372 Na\n0.998179 0.258958 0.875486 Na\n0.502624 0.258509 0.376876 Na\n0.751034 0.083720 0.120599 Na\n0.994327 0.264114 0.378686 Li\n0.751114 0.083919 0.619744 Li\n0.749990 0.638698 0.888538 Mn\n0.750152 0.638207 0.388792 Mn\n0.248380 0.359085 0.610282 Mn\n0.249135 0.360369 0.112320 Mn\n0.249941 0.588841 0.850842 P\n0.247313 0.587414 0.350722 P\n0.750063 0.407363 0.647815 P\n0.752078 0.409661 0.149935 P\n0.750044 0.941098 0.865207 C\n0.753786 0.945718 0.370868 C\n0.249277 0.059946 0.631608 C\n0.248749 0.060218 0.132897 C\n0.250327 0.916572 0.641962 O\n0.250350 0.916686 0.143207 O\n0.750245 0.879496 0.979730 O\n0.749602 0.887595 0.486570 O\n0.750212 0.856288 0.762881 O\n0.749518 0.857987 0.269646 O\n0.067184 0.681238 0.892146 O\n0.433447 0.681631 0.892316 O\n0.066316 0.681472 0.392339 O\n0.432455 0.677669 0.393476 O\n0.249696 0.571079 0.700074 O\n0.750043 0.566291 0.588117 O\n0.249534 0.572322 0.200041 O\n0.750204 0.568862 0.090850 O\n0.250016 0.430793 0.911375 O\n0.751775 0.426968 0.798355 O\n0.240140 0.426948 0.408544 O\n0.757908 0.424101 0.301304 O\n0.567130 0.313122 0.607576 O\n0.930500 0.312829 0.604538 O\n0.567222 0.318380 0.108774 O\n0.933477 0.318136 0.106093 O\n0.249382 0.144281 0.734829 O\n0.246348 0.144831 0.235991 O\n0.248217 0.123324 0.517878 O\n0.249905 0.123007 0.018974 O\n0.749738 0.084692 0.852405 O\n0.761874 0.089404 0.357045 O\n",
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"elements": [
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],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.8523870105520257,
"density_atomic": 0.08244278448067809,
"volume": 630.7404623407293,
"volume_molar": 7.304630475467982,
"formula_full": "Na10 Li2 Mn4 P4 C4 O28",
"formula_reduced": "Na5LiMn2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -373.79489754,
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"spacegroup": 1
},
{
"id": "mp-1209124",
"created_at": "2022-09-04T14:45:23.174078Z",
"structure_string": "Sr4 Ca2 Cu4 Bi4 I2 O16\n1.0\n5.214930 0.000000 0.000000\n0.000000 5.481615 0.000000\n0.000000 0.000000 19.120353\nSr Ca Cu Bi I O\n4 2 4 4 2 16\ndirect\n0.000000 0.496144 0.682122 Sr\n0.500000 0.003856 0.682122 Sr\n0.000000 0.503856 0.317878 Sr\n0.500000 0.996144 0.317878 Sr\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.000000 0.999864 0.583606 Cu\n0.500000 0.500136 0.583606 Cu\n0.000000 0.000136 0.416394 Cu\n0.500000 0.499864 0.416394 Cu\n0.000000 0.032765 0.169509 Bi\n0.500000 0.467235 0.169509 Bi\n0.000000 0.967235 0.830491 Bi\n0.500000 0.532765 0.830491 Bi\n0.000000 0.500000 0.000000 I\n0.500000 0.000000 0.000000 I\n0.750000 0.750000 0.584219 O\n0.250000 0.750000 0.584219 O\n0.000000 0.420297 0.183576 O\n0.500000 0.079703 0.183576 O\n0.000000 0.980271 0.277998 O\n0.500000 0.519729 0.277998 O\n0.750000 0.250000 0.415781 O\n0.250000 0.250000 0.415781 O\n0.000000 0.579703 0.816424 O\n0.500000 0.920297 0.816424 O\n0.000000 0.019729 0.722002 O\n0.500000 0.480271 0.722002 O\n0.750000 0.250000 0.582806 O\n0.250000 0.250000 0.582806 O\n0.750000 0.750000 0.417194 O\n0.250000 0.750000 0.417194 O\n",
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],
"chemical_system": "Bi-Ca-Cu-I-O-Sr",
"density": 6.168902819730907,
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"volume": 546.5789712906787,
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"formula_full": "Sr4 Ca2 Cu4 Bi4 I2 O16",
"formula_reduced": "Sr2CaCu2Bi2IO8",
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"energy": -187.67812723,
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"updated_at": "2021-11-28T01:37:01.224000Z",
"spacegroup": 53
},
{
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{
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"structure_string": "K1 Li1 Ni2 H3 Se2 O10\n1.0\n4.029052 3.318053 -1.780177\n4.578368 -4.415687 -2.468214\n0.493659 -0.827690 -7.978234\nK Li Ni H Se O\n1 1 2 3 2 10\ndirect\n0.437928 0.534826 0.519817 K\n0.191175 0.195139 0.041899 Li\n0.942915 0.551750 0.043742 Ni\n0.541119 0.908977 0.989895 Ni\n0.696196 0.698585 0.782828 H\n0.285585 0.324231 0.234983 H\n0.446927 0.508467 0.019729 H\n0.882441 0.917864 0.282904 Se\n0.113105 0.055234 0.713663 Se\n0.810038 0.764868 0.523944 O\n0.230701 0.200540 0.481571 O\n0.219534 0.875335 0.220834 O\n0.849745 0.218954 0.196763 O\n0.800752 0.132353 0.779733 O\n0.161118 0.779964 0.782946 O\n0.643443 0.651596 0.924313 O\n0.290944 0.405746 0.094384 O\n0.774873 0.747570 0.172488 O\n0.279225 0.125766 0.824563 O\n",
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{
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