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{
"id": "mp-752607",
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"structure_string": "Li2 V2 F6\n1.0\n5.006268 -2.677430 0.000000\n5.006268 2.677430 0.000000\n3.574337 0.000000 4.410835\nLi V F\n2 2 6\ndirect\n0.138584 0.138584 0.138584 Li\n0.861416 0.861416 0.861416 Li\n0.344107 0.344107 0.344107 V\n0.655893 0.655893 0.655893 V\n0.437720 0.753121 0.057880 F\n0.057880 0.437720 0.753121 F\n0.246879 0.942120 0.562280 F\n0.753121 0.057880 0.437720 F\n0.942120 0.562280 0.246879 F\n0.562280 0.246879 0.942120 F\n",
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{
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"structure_string": "Tl8 Cd3 N42\n1.0\n8.710374 0.000000 0.000000\n-4.246637 9.798544 0.000000\n-3.565225 -3.850307 10.635145\nTl Cd N\n8 3 42\ndirect\n0.495114 0.762779 0.819438 Tl\n0.240492 0.498060 0.489157 Tl\n0.029665 0.797325 0.847935 Tl\n0.759508 0.501940 0.510843 Tl\n0.150340 0.144338 0.684026 Tl\n0.504886 0.237221 0.180562 Tl\n0.849660 0.855662 0.315974 Tl\n0.970335 0.202675 0.152065 Tl\n0.197841 0.640275 0.136041 Cd\n0.802159 0.359725 0.863959 Cd\n0.500000 0.000000 0.500000 Cd\n0.329346 0.194421 0.451300 N\n0.897891 0.598756 0.999639 N\n0.930095 0.530984 0.261463 N\n0.529273 0.127784 0.921952 N\n0.055791 0.514636 0.254222 N\n0.521177 0.348954 0.747612 N\n0.794068 0.642038 0.013758 N\n0.205932 0.357962 0.986242 N\n0.153066 0.725664 0.618168 N\n0.404511 0.436569 0.305534 N\n0.273173 0.866959 0.276169 N\n0.469870 0.197607 0.455772 N\n0.558401 0.457235 0.722099 N\n0.304402 0.312583 0.974072 N\n0.102109 0.401244 0.000361 N\n0.320961 0.769671 0.014389 N\n0.470727 0.872216 0.078048 N\n0.069905 0.469016 0.738537 N\n0.809747 0.808560 0.554596 N\n0.755333 0.066365 0.443844 N\n0.944209 0.485364 0.745778 N\n0.616888 0.973348 0.136889 N\n0.190253 0.191440 0.445404 N\n0.193585 0.455216 0.729551 N\n0.199597 0.828930 0.586711 N\n0.153300 0.985499 0.151797 N\n0.244667 0.933635 0.556156 N\n0.441599 0.542765 0.277901 N\n0.595489 0.563431 0.694466 N\n0.530130 0.802393 0.544228 N\n0.478823 0.651046 0.252388 N\n0.726827 0.133041 0.723831 N\n0.806415 0.544784 0.270449 N\n0.383112 0.026652 0.863111 N\n0.846700 0.014501 0.848203 N\n0.679039 0.230329 0.985611 N\n0.670654 0.805579 0.548700 N\n0.800403 0.171070 0.413289 N\n0.846934 0.274336 0.381832 N\n0.695598 0.687417 0.025928 N\n0.786372 0.071339 0.785485 N\n0.213628 0.928661 0.214515 N\n",
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{
"id": "mp-541375",
"created_at": "2022-09-04T14:43:55.883579Z",
"structure_string": "Cd4 H16 Br12 N4\n1.0\n4.390028 0.000000 0.000000\n0.000000 9.213814 0.000000\n0.000000 0.000000 16.164504\nCd H Br N\n4 16 12 4\ndirect\n0.750000 0.332558 0.558679 Cd\n0.250000 0.667442 0.441321 Cd\n0.750000 0.832558 0.941321 Cd\n0.250000 0.167442 0.058679 Cd\n0.750000 0.177040 0.337307 H\n0.250000 0.822960 0.662693 H\n0.750000 0.677040 0.162693 H\n0.250000 0.322960 0.837307 H\n0.750000 0.011761 0.385791 H\n0.250000 0.988239 0.614209 H\n0.750000 0.511761 0.114209 H\n0.250000 0.488239 0.885791 H\n0.560144 0.034559 0.296214 H\n0.060144 0.965441 0.703786 H\n0.939856 0.534559 0.203786 H\n0.439856 0.465441 0.796214 H\n0.439856 0.965441 0.703786 H\n0.939856 0.034559 0.296214 H\n0.060144 0.465441 0.796214 H\n0.560144 0.534559 0.203786 H\n0.750000 0.217860 0.711174 Br\n0.250000 0.782140 0.288826 Br\n0.750000 0.717860 0.788826 Br\n0.250000 0.282140 0.211174 Br\n0.250000 0.163099 0.500967 Br\n0.750000 0.836901 0.499033 Br\n0.250000 0.663099 0.999033 Br\n0.750000 0.336901 0.000967 Br\n0.750000 0.465178 0.401649 Br\n0.250000 0.534822 0.598351 Br\n0.750000 0.965178 0.098351 Br\n0.250000 0.034822 0.901649 Br\n0.750000 0.066003 0.329275 N\n0.250000 0.933997 0.670725 N\n0.750000 0.566003 0.170725 N\n0.250000 0.433997 0.829275 N\n",
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{
"id": "mp-562127",
"created_at": "2022-09-04T14:39:05.227241Z",
"structure_string": "Sr4 Co8 As8 H16 O40\n1.0\n13.109288 0.000000 0.000000\n0.000000 7.590701 0.000000\n0.000000 3.834848 8.399987\nSr Co As H O\n4 8 8 16 40\ndirect\n0.129859 0.994783 0.256302 Sr\n0.870141 0.005217 0.743698 Sr\n0.370141 0.994783 0.756302 Sr\n0.629859 0.005217 0.243698 Sr\n0.251104 0.507498 0.996252 Co\n0.748896 0.492502 0.003748 Co\n0.500000 0.500000 0.000000 Co\n0.248896 0.507498 0.496252 Co\n0.751104 0.492502 0.503748 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.132662 0.218803 0.830328 As\n0.632662 0.781197 0.669672 As\n0.881524 0.221220 0.318425 As\n0.367338 0.218803 0.330328 As\n0.118476 0.778780 0.681575 As\n0.867338 0.781197 0.169672 As\n0.618476 0.221220 0.818425 As\n0.381524 0.778780 0.181575 As\n0.415086 0.107208 0.102816 H\n0.874894 0.442180 0.790593 H\n0.915086 0.892792 0.397184 H\n0.872554 0.678424 0.606703 H\n0.872266 0.241897 0.961794 H\n0.584914 0.892792 0.897184 H\n0.127734 0.758103 0.038206 H\n0.125106 0.557820 0.209407 H\n0.372554 0.321576 0.893297 H\n0.627734 0.241897 0.461794 H\n0.627446 0.678424 0.106703 H\n0.372266 0.758103 0.538206 H\n0.084914 0.107208 0.602816 H\n0.374894 0.557820 0.709407 H\n0.625106 0.442180 0.290593 H\n0.127446 0.321576 0.393297 H\n0.861537 0.003642 0.014378 O\n0.138463 0.996358 0.985622 O\n0.272428 0.756774 0.288090 O\n0.376568 0.452398 0.888010 O\n0.623432 0.547602 0.111990 O\n0.258218 0.267188 0.213857 O\n0.887989 0.970995 0.455185 O\n0.638463 0.003642 0.514378 O\n0.968376 0.770047 0.296350 O\n0.992772 0.256443 0.212357 O\n0.122799 0.677142 0.546350 O\n0.376870 0.386461 0.413284 O\n0.377201 0.677142 0.046350 O\n0.622799 0.322858 0.953650 O\n0.124809 0.612265 0.085032 O\n0.241782 0.267188 0.713857 O\n0.492772 0.743557 0.287643 O\n0.876568 0.547602 0.611990 O\n0.624809 0.387735 0.414968 O\n0.875191 0.387735 0.914968 O\n0.112011 0.029005 0.544815 O\n0.123130 0.386461 0.913284 O\n0.758218 0.732812 0.286143 O\n0.612011 0.970995 0.955185 O\n0.877201 0.322858 0.453650 O\n0.387989 0.029005 0.044815 O\n0.375191 0.612265 0.585032 O\n0.007228 0.743557 0.787643 O\n0.772428 0.243226 0.211910 O\n0.876870 0.613539 0.086716 O\n0.727572 0.243226 0.711910 O\n0.227572 0.756774 0.788090 O\n0.361537 0.996358 0.485622 O\n0.741782 0.732812 0.786143 O\n0.623130 0.613539 0.586716 O\n0.031624 0.229953 0.703650 O\n0.507228 0.256443 0.712357 O\n0.123432 0.452398 0.388010 O\n0.531624 0.770047 0.796350 O\n0.468376 0.229953 0.203650 O\n",
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{
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"id": "mp-561270",
"created_at": "2022-09-04T14:41:21.477931Z",
"structure_string": "Sn4 H16 C8 N4 O16 F4\n1.0\n9.841243 0.000000 0.000000\n0.000000 7.804601 0.000000\n0.000000 2.963073 8.126817\nSn H C N O F\n4 16 8 4 16 4\ndirect\n0.813159 0.005551 0.623128 Sn\n0.313159 0.494449 0.376872 Sn\n0.186841 0.994449 0.376872 Sn\n0.686841 0.505551 0.623128 Sn\n0.751756 0.721184 0.999793 H\n0.251756 0.778816 0.000207 H\n0.736969 0.028284 0.162584 H\n0.649758 0.542131 0.012082 H\n0.125916 0.831705 0.860289 H\n0.248244 0.278816 0.000207 H\n0.625916 0.668295 0.139711 H\n0.236969 0.471716 0.837416 H\n0.874084 0.168295 0.139711 H\n0.263031 0.971716 0.837416 H\n0.763031 0.528284 0.162584 H\n0.149758 0.957869 0.987918 H\n0.748244 0.221184 0.999793 H\n0.850242 0.042131 0.012082 H\n0.374084 0.331705 0.860289 H\n0.350242 0.457869 0.987918 H\n0.010423 0.622067 0.299490 C\n0.483956 0.930535 0.278914 C\n0.510423 0.877933 0.700510 C\n0.016044 0.430535 0.278914 C\n0.989577 0.377933 0.700510 C\n0.516044 0.069465 0.721086 C\n0.983956 0.569465 0.721086 C\n0.489577 0.122067 0.299490 C\n0.304937 0.385709 0.920974 N\n0.804937 0.114291 0.079026 N\n0.695063 0.614291 0.079026 N\n0.195063 0.885709 0.920974 N\n0.599375 0.202335 0.288285 O\n0.631500 0.152875 0.686750 O\n0.087515 0.630201 0.767474 O\n0.131500 0.347125 0.313250 O\n0.900625 0.702335 0.288285 O\n0.368500 0.847125 0.313250 O\n0.412485 0.130201 0.767474 O\n0.627945 0.817567 0.671777 O\n0.099375 0.297665 0.711715 O\n0.587515 0.869799 0.232526 O\n0.912485 0.369799 0.232526 O\n0.372055 0.182433 0.328223 O\n0.868500 0.652875 0.686750 O\n0.127945 0.682433 0.328223 O\n0.872055 0.317567 0.671777 O\n0.400625 0.797665 0.711715 O\n0.647977 0.407350 0.878036 F\n0.147977 0.092650 0.121964 F\n0.852023 0.907350 0.878036 F\n0.352023 0.592650 0.121964 F\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Sn",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-Sn",
"density": 2.5939454268512394,
"density_atomic": 0.0833071356668582,
"volume": 624.196229815725,
"volume_molar": 7.2288414573300095,
"formula_full": "Sn4 H16 C8 N4 O16 F4",
"formula_reduced": "SnH4C2NO4F",
"formula_anonymous": "ABCD2E4F4",
"energy": -333.73819228,
"energy_per_atom": -6.41804215923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.45419228,
"band_gap": 2.5469,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0045619,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:14.855000Z",
"spacegroup": 14
}
]
}