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"elements": [
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"formula_anonymous": "A2B4C15",
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"is_magnetic": false,
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"updated_at": "2021-11-28T01:36:23.358000Z",
"spacegroup": 14
},
{
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{
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{
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"nsites": 248,
"nelements": 4,
"elements": [
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],
"chemical_system": "B-C-H-S",
"density": 0.9165446043685566,
"density_atomic": 0.09383954008890427,
"volume": 2642.8092013776172,
"volume_molar": 6.417487505048063,
"formula_full": "B80 H144 C16 S8",
"formula_reduced": "B10H18C2S",
"formula_anonymous": "AB2C10D18",
"energy": -1235.36269628,
"energy_per_atom": -4.981301194677419,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1231.33869628,
"band_gap": 2.1031000000000004,
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"is_magnetic": false,
"total_magnetization": 0.0026525,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.738000Z",
"spacegroup": 14
},
{
"id": "mp-24430",
"created_at": "2022-09-04T14:43:35.419148Z",
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},
{
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"updated_at": "2021-11-28T01:38:12.861000Z",
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},
{
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"nelements": 5,
"elements": [
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],
"chemical_system": "C-Cl-H-Mo-N",
"density": 1.5414326635491606,
"density_atomic": 0.08234236792276595,
"volume": 3011.81525691142,
"volume_molar": 7.313538475901667,
"formula_full": "Mo8 H148 C48 N12 Cl32",
"formula_reduced": "Mo2H37C12N3Cl8",
"formula_anonymous": "A2B3C8D12E37",
"energy": -1285.72036873,
"energy_per_atom": -5.184356325524194,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1266.07236873,
"band_gap": 0.6862999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0607517,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.299000Z",
"spacegroup": 62
},
{
"id": "mp-1199218",
"created_at": "2022-09-04T14:47:40.290822Z",
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N\n0.323297 0.225733 0.822780 N\n0.176703 0.225733 0.322780 N\n0.823297 0.725733 0.677220 N\n0.888195 0.193307 0.552457 N\n0.111805 0.693307 0.447543 N\n0.388195 0.693307 0.947543 N\n0.611805 0.193307 0.052457 N\n0.351906 0.731892 0.352868 N\n0.648094 0.231892 0.647132 N\n0.851906 0.231892 0.147132 N\n0.148094 0.731892 0.852868 N\n0.571082 0.109823 0.520818 N\n0.428918 0.609823 0.479182 N\n0.071082 0.609823 0.979182 N\n0.928918 0.109823 0.020818 N\n0.774315 0.692999 0.539035 N\n0.225685 0.192999 0.460965 N\n0.274315 0.192999 0.960965 N\n0.725685 0.692999 0.039035 N\n0.357362 0.893260 0.485601 N\n0.642638 0.393260 0.514399 N\n0.857362 0.393260 0.014399 N\n0.142638 0.893260 0.985601 N\n",
"nsites": 248,
"nelements": 4,
"elements": [
"Li",
"As",
"H",
"N"
],
"chemical_system": "As-H-Li-N",
"density": 1.6714571053581952,
"density_atomic": 0.08140082649111402,
"volume": 3046.652112642523,
"volume_molar": 7.3981322052760685,
"formula_full": "Li12 As28 H156 N52",
"formula_reduced": "Li3As7(H3N)13",
"formula_anonymous": "A3B7C13D39",
"energy": -1222.29265083,
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"updated_at": "2021-11-28T01:38:17.406000Z",
"spacegroup": 33
},
{
"id": "mp-1202559",
"created_at": "2022-09-04T14:39:11.243340Z",
"structure_string": "Ga12 P16 H112 C28 N14 O64 F2\n1.0\n11.112588 -0.038190 -1.896594\n-4.094369 10.568235 -2.115874\n-0.017021 0.025156 21.657800\nGa P H C N O F\n12 16 112 28 14 64 2\ndirect\n0.661346 0.578919 0.073317 Ga\n0.338654 0.421081 0.926683 Ga\n0.327861 0.927465 0.425095 Ga\n0.672139 0.072535 0.574905 Ga\n0.163569 0.916368 0.255709 Ga\n0.836431 0.083632 0.744291 Ga\n0.490598 0.154700 0.326924 Ga\n0.509402 0.845300 0.673076 Ga\n0.535155 0.687642 0.829214 Ga\n0.464845 0.312358 0.170786 Ga\n0.851630 0.573721 0.256079 Ga\n0.148370 0.426279 0.743921 Ga\n0.247492 0.138534 0.378703 P\n0.752508 0.861466 0.621297 P\n0.729281 0.360800 0.122439 P\n0.270719 0.639200 0.877561 P\n0.851739 0.803854 0.193598 P\n0.148261 0.196146 0.806402 P\n0.392458 0.557443 0.682567 P\n0.607542 0.442557 0.317433 P\n0.624989 0.526060 0.921415 P\n0.375011 0.473940 0.078585 P\n0.621486 0.020073 0.423787 P\n0.378514 0.979927 0.576213 P\n0.147182 0.682438 0.311621 P\n0.852818 0.317562 0.688379 P\n0.371504 0.039168 0.178213 P\n0.628496 0.960832 0.821787 P\n0.254635 0.163446 0.558160 H\n0.745365 0.836554 0.441840 H\n0.216935 0.233447 0.497903 H\n0.783065 0.766553 0.502097 H\n0.291122 0.322669 0.575467 H\n0.708878 0.677331 0.424533 H\n0.257395 0.661386 0.058527 H\n0.742605 0.338614 0.941473 H\n0.224410 0.729893 0.997321 H\n0.775590 0.270107 0.002679 H\n0.291342 0.821355 0.074684 H\n0.708658 0.178645 0.925316 H\n0.564818 0.994179 0.121594 H\n0.435182 0.005821 0.878406 H\n0.706566 0.969899 0.145899 H\n0.293434 0.030101 0.854101 H\n0.705645 0.093524 0.111777 H\n0.294355 0.906476 0.888223 H\n0.414655 0.481970 0.383272 H\n0.585345 0.518030 0.616728 H\n0.273332 0.387257 0.395293 H\n0.726668 0.612743 0.604707 H\n0.279673 0.515865 0.363572 H\n0.720327 0.484135 0.636428 H\n0.832474 0.990703 0.275967 H\n0.167526 0.009297 0.724033 H\n0.966138 0.080510 0.335728 H\n0.033862 0.919490 0.664272 H\n0.818964 0.034513 0.353792 H\n0.181036 0.965487 0.646208 H\n0.467654 0.357653 0.666772 H\n0.532346 0.642347 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H\n0.420508 0.180810 0.953607 H\n0.733808 0.886841 0.972050 H\n0.266192 0.113159 0.027950 H\n0.816536 0.030036 0.033050 H\n0.183464 0.969964 0.966950 H\n0.810785 0.882979 0.050011 H\n0.189215 0.117021 0.949989 H\n0.427670 0.657685 0.464477 H\n0.572330 0.342315 0.535523 H\n0.412284 0.523604 0.496386 H\n0.587716 0.476396 0.503614 H\n0.266923 0.649986 0.526116 H\n0.733077 0.350014 0.473884 H\n0.175655 0.586151 0.444560 H\n0.824345 0.413849 0.555440 H\n0.187178 0.483440 0.495435 H\n0.812822 0.516560 0.504565 H\n0.747576 0.156787 0.286183 H\n0.252424 0.843213 0.713817 H\n0.897928 0.198669 0.264716 H\n0.102072 0.801331 0.735284 H\n0.897434 0.377911 0.348623 H\n0.102566 0.622089 0.651377 H\n0.855193 0.277526 0.400526 H\n0.144807 0.722474 0.599474 H\n0.010453 0.314218 0.382540 H\n0.989547 0.685782 0.617460 H\n0.558449 0.405060 0.781309 H\n0.441551 0.594940 0.218691 H\n0.394998 0.300146 0.757865 H\n0.605002 0.699854 0.242136 H\n0.513137 0.216368 0.831696 H\n0.486863 0.783632 0.168304 H\n0.475766 0.114860 0.753512 H\n0.524234 0.885140 0.246488 H\n0.634850 0.227235 0.788073 H\n0.365150 0.772765 0.211927 H\n0.081026 0.324665 0.240653 H\n0.918974 0.675335 0.759347 H\n0.230812 0.343497 0.220288 H\n0.769188 0.656503 0.779712 H\n0.065791 0.120601 0.170112 H\n0.934209 0.879399 0.829888 H\n0.115374 0.197358 0.110155 H\n0.884626 0.802642 0.889845 H\n0.962946 0.185520 0.128104 H\n0.037054 0.814480 0.871896 H\n0.093997 0.216164 0.561917 C\n0.906003 0.783836 0.438083 C\n0.039261 0.311060 0.541686 C\n0.960739 0.688940 0.458314 C\n0.093509 0.708436 0.057379 C\n0.906491 0.291564 0.942621 C\n0.034466 0.799002 0.034967 C\n0.965534 0.200998 0.965033 C\n0.631221 0.916828 0.044987 C\n0.368779 0.083172 0.955013 C\n0.755786 0.929927 0.024144 C\n0.244214 0.070073 0.975856 C\n0.360928 0.563691 0.463662 C\n0.639072 0.436309 0.536338 C\n0.240260 0.570694 0.483474 C\n0.759740 0.429306 0.516526 C\n0.851605 0.181004 0.304566 C\n0.148395 0.818996 0.695434 C\n0.907612 0.294358 0.362747 C\n0.092388 0.705642 0.637253 C\n0.493684 0.308329 0.755771 C\n0.506316 0.691671 0.244229 C\n0.532045 0.211104 0.783600 C\n0.467955 0.788896 0.216400 C\n0.128203 0.323522 0.200266 C\n0.871797 0.676478 0.799734 C\n0.063998 0.199557 0.148810 C\n0.936002 0.800443 0.851190 C\n0.223025 0.235097 0.547009 N\n0.776975 0.764903 0.452991 N\n0.225569 0.732093 0.045853 N\n0.774431 0.267907 0.954147 N\n0.655056 -0.000072 0.111132 N\n0.344944 0.000072 0.888868 N\n0.329159 0.480958 0.396603 N\n0.670841 0.519042 0.603397 N\n0.869333 0.065132 0.319714 N\n0.130667 0.934868 0.680286 N\n0.499158 0.292588 0.686377 N\n0.500842 0.707412 0.313623 N\n0.120429 0.434248 0.174558 N\n0.879571 0.565752 0.825442 N\n0.801866 0.713709 0.123560 O\n0.198134 0.286291 0.876440 O\n0.645073 0.604512 0.991642 O\n0.354927 0.395488 0.008358 O\n0.486171 0.420416 0.900187 O\n0.513829 0.579584 0.099813 O\n0.687336 0.428276 0.070847 O\n0.312664 0.571724 0.929153 O\n0.192459 0.781566 0.377895 O\n0.807541 0.218434 0.622105 O\n0.293745 0.075200 0.431641 O\n0.706255 0.924800 0.568359 O\n0.487703 0.919256 0.422306 O\n0.512297 0.080744 0.577694 O\n0.688220 0.102185 0.493903 O\n0.311780 0.897815 0.506097 O\n0.140047 0.746781 0.254702 O\n0.859953 0.253219 0.745298 O\n0.138863 0.035460 0.321156 O\n0.861137 0.964540 0.678844 O\n0.243281 0.956365 0.190073 O\n0.756719 0.043635 0.809927 O\n0.996254 0.875594 0.201545 O\n0.003746 0.124406 0.798455 O\n0.364300 0.210462 0.352836 O\n0.635700 0.789538 0.647164 O\n0.485130 0.091525 0.240639 O\n0.514870 0.908474 0.759361 O\n0.388396 0.677627 0.662682 O\n0.611604 0.322373 0.337318 O\n0.604298 0.113799 0.382958 O\n0.395702 0.886201 0.617042 O\n0.344196 0.155407 0.159811 O\n0.655804 0.844593 0.840189 O\n0.500612 0.590100 0.746072 O\n0.499388 0.409900 0.253928 O\n0.631977 0.620864 0.878171 O\n0.368023 0.379136 0.121829 O\n0.611646 0.298418 0.149730 O\n0.388354 0.701582 0.850270 O\n0.829518 0.720054 0.243995 O\n0.170482 0.279946 0.756005 O\n0.839520 0.462352 0.179824 O\n0.160480 0.537648 0.820176 O\n0.007060 0.593705 0.308618 O\n0.992940 0.406295 0.691382 O\n0.257974 0.488743 0.694331 O\n0.742026 0.511257 0.305669 O\n0.194901 0.234208 0.410526 O\n0.805099 0.765792 0.589474 O\n0.778300 0.262403 0.091481 O\n0.221700 0.737597 0.908519 O\n0.778361 0.893485 0.203082 O\n0.221639 0.106515 0.796918 O\n0.727577 0.469670 0.912839 O\n0.272423 0.530330 0.087161 O\n0.231756 0.602378 0.304934 O\n0.768244 0.397622 0.695066 O\n0.407970 0.965531 0.123461 O\n0.592030 0.034469 0.876539 O\n0.419928 0.465721 0.630576 O\n0.580072 0.534279 0.369424 O\n0.701619 0.947214 0.396840 O\n0.298381 0.052786 0.603160 O\n0.343553 0.966223 0.317670 F\n0.656447 0.033777 0.682330 F\n",
"nsites": 248,
"nelements": 7,
"elements": [
"Ga",
"P",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-Ga-H-N-O-P",
"density": 1.9866506545356952,
"density_atomic": 0.09761629704311203,
"volume": 2540.559389283854,
"volume_molar": 6.169196069115728,
"formula_full": "Ga12 P16 H112 C28 N14 O64 F2",
"formula_reduced": "Ga6P8H56C14N7O32F",
"formula_anonymous": "AB6C7D8E14F32G56",
"energy": -1490.44740552,
"energy_per_atom": -6.009868570645161,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1445.55540552,
"band_gap": 4.2694,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.501000Z",
"spacegroup": 2
},
{
"id": "mp-1198718",
"created_at": "2022-09-04T14:42:10.848893Z",
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"nsites": 248,
"nelements": 5,
"elements": [
"Li",
"Si",
"H",
"C",
"N"
],
"chemical_system": "C-H-Li-N-Si",
"density": 0.9087305503622741,
"density_atomic": 0.09307572743927524,
"volume": 2664.497037230259,
"volume_molar": 6.470151698711121,
"formula_full": "Li8 Si8 H152 C48 N32",
"formula_reduced": "LiSiH19(C3N2)2",
"formula_anonymous": "ABC4D6E19",
"energy": -1352.69934771,
"energy_per_atom": -5.4544328536693545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1341.14734771,
"band_gap": 3.1236,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1234139,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.735000Z",
"spacegroup": 14
},
{
"id": "mp-1198926",
"created_at": "2022-09-04T14:39:58.391942Z",
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N\n0.628364 0.426886 0.462186 N\n0.128364 0.073114 0.537814 N\n0.371636 0.926886 0.037814 N\n0.871636 0.573114 0.962186 N\n0.371636 0.573114 0.537814 N\n0.871636 0.926886 0.462186 N\n0.628364 0.073114 0.962186 N\n0.128364 0.426886 0.037814 N\n0.549466 0.168641 0.304069 Cl\n0.049466 0.331359 0.695931 Cl\n0.450534 0.668641 0.195931 Cl\n0.950534 0.831359 0.804069 Cl\n0.450534 0.831359 0.695931 Cl\n0.950534 0.668641 0.304069 Cl\n0.549466 0.331359 0.804069 Cl\n0.049466 0.168641 0.195931 Cl\n0.814860 0.256908 0.330966 Cl\n0.314860 0.243092 0.669034 Cl\n0.185140 0.756908 0.169034 Cl\n0.685140 0.743092 0.830966 Cl\n0.185140 0.743092 0.669034 Cl\n0.685140 0.756908 0.330966 Cl\n0.814860 0.243092 0.830966 Cl\n0.314860 0.256908 0.169034 Cl\n0.840622 0.144153 0.469894 Cl\n0.340622 0.355847 0.530106 Cl\n0.159378 0.644153 0.030106 Cl\n0.659378 0.855847 0.969894 Cl\n0.159378 0.855847 0.530106 Cl\n0.659378 0.644153 0.469894 Cl\n0.840622 0.355847 0.969894 Cl\n0.340622 0.144153 0.030106 Cl\n0.786598 0.049795 0.326789 Cl\n0.286598 0.450205 0.673211 Cl\n0.213402 0.549795 0.173211 Cl\n0.713402 0.950205 0.826789 Cl\n0.213402 0.950205 0.673211 Cl\n0.713402 0.549795 0.326789 Cl\n0.786598 0.450205 0.826789 Cl\n0.286598 0.049795 0.173211 Cl\n0.574643 0.060641 0.442776 Cl\n0.074643 0.439359 0.557224 Cl\n0.425357 0.560641 0.057224 Cl\n0.925357 0.939359 0.942776 Cl\n0.425357 0.939359 0.557224 Cl\n0.925357 0.560641 0.442776 Cl\n0.574643 0.439359 0.942776 Cl\n0.074643 0.060641 0.057224 Cl\n0.904076 0.463698 0.149841 Cl\n0.404076 0.036302 0.850159 Cl\n0.095924 0.963698 0.350159 Cl\n0.595924 0.536302 0.649841 Cl\n0.095924 0.536302 0.850159 Cl\n0.595924 0.963698 0.149841 Cl\n0.904076 0.036302 0.649841 Cl\n0.404076 0.463698 0.350159 Cl\n",
"nsites": 248,
"nelements": 6,
"elements": [
"Re",
"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Re-S",
"density": 2.2203171893955416,
"density_atomic": 0.06607861456164282,
"volume": 3753.105322277119,
"volume_molar": 9.113600216878217,
"formula_full": "Re8 H96 C24 S24 N48 Cl48",
"formula_reduced": "ReH12C3S3(NCl)6",
"formula_anonymous": "AB3C3D6E6F12",
"energy": -1383.39971652,
"energy_per_atom": -5.578224663387097,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1324.52771652,
"band_gap": 1.0428,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0001263,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.828000Z",
"spacegroup": 61
},
{
"id": "mp-23857",
"created_at": "2022-09-04T14:42:42.122641Z",
"structure_string": "Co8 Cu8 H144 N48 Cl40\n1.0\n13.658963 0.000000 7.886005\n4.552987 12.877793 7.886005\n0.000000 0.000000 15.772011\nH N Cl Co Cu\n144 48 40 8 8\ndirect\n0.942641 0.054645 0.155331 H\n0.445355 0.344669 0.152617 H\n0.152617 0.557359 0.445355 H\n0.445355 0.152617 0.557359 H\n0.344669 0.557359 0.152617 H\n0.344669 0.152617 0.445355 H\n0.152617 0.344669 0.557359 H\n0.155331 0.942641 0.054645 H\n0.054645 0.155331 0.942641 H\n0.347383 0.942641 0.155331 H\n0.054645 0.347383 0.155331 H\n0.347383 0.054645 0.942641 H\n0.155331 0.054645 0.347383 H\n0.942641 0.155331 0.347383 H\n0.942641 0.347383 0.054645 H\n0.152617 0.445355 0.344669 H\n0.557359 0.152617 0.344669 H\n0.557359 0.445355 0.152617 H\n0.445355 0.557359 0.344669 H\n0.344669 0.445355 0.557359 H\n0.557359 0.344669 0.445355 H\n0.155331 0.347383 0.942641 H\n0.347383 0.155331 0.054645 H\n0.054645 0.942641 0.347383 H\n0.057359 0.945355 0.844669 H\n0.554645 0.655331 0.847383 H\n0.847383 0.442641 0.554645 H\n0.554645 0.847383 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H\n0.612286 0.816315 0.073158 H\n0.073158 0.998241 0.612286 H\n0.880667 0.977601 0.186833 H\n0.522399 0.313167 0.045101 H\n0.045101 0.619333 0.522399 H\n0.522399 0.045101 0.619333 H\n0.313167 0.619333 0.045101 H\n0.313167 0.045101 0.522399 H\n0.045101 0.313167 0.619333 H\n0.186833 0.880667 0.977601 H\n0.977601 0.186833 0.880667 H\n0.454899 0.880667 0.186833 H\n0.977601 0.454899 0.186833 H\n0.454899 0.977601 0.880667 H\n0.186833 0.977601 0.454899 H\n0.880667 0.186833 0.454899 H\n0.880667 0.454899 0.977601 H\n0.045101 0.522399 0.313167 H\n0.619333 0.045101 0.313167 H\n0.619333 0.522399 0.045101 H\n0.522399 0.619333 0.313167 H\n0.313167 0.522399 0.619333 H\n0.619333 0.313167 0.522399 H\n0.186833 0.454899 0.880667 H\n0.454899 0.186833 0.977601 H\n0.977601 0.880667 0.454899 H\n0.119333 0.022399 0.813167 H\n0.477601 0.686833 0.954899 H\n0.954899 0.380667 0.477601 H\n0.477601 0.954899 0.380667 H\n0.686833 0.380667 0.954899 H\n0.686833 0.954899 0.477601 H\n0.954899 0.686833 0.380667 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Cl\n0.309536 0.309536 0.571393 Cl\n0.571393 0.309536 0.309536 Cl\n0.309536 0.571393 0.309536 Cl\n0.928607 0.190464 0.190464 Cl\n0.190464 0.928607 0.190464 Cl\n0.190464 0.190464 0.928607 Cl\n0.309536 0.309536 0.309536 Cl\n0.809536 0.809536 0.809536 Cl\n0.690464 0.690464 0.428607 Cl\n0.428607 0.690464 0.690464 Cl\n0.690464 0.428607 0.690464 Cl\n0.071393 0.809536 0.809536 Cl\n0.809536 0.071393 0.809536 Cl\n0.809536 0.809536 0.071393 Cl\n0.690464 0.690464 0.690464 Cl\n0.750000 0.095420 0.404580 Cl\n0.404580 0.095420 0.250000 Cl\n0.250000 0.750000 0.404580 Cl\n0.404580 0.250000 0.750000 Cl\n0.095420 0.750000 0.250000 Cl\n0.095420 0.250000 0.404580 Cl\n0.250000 0.095420 0.750000 Cl\n0.404580 0.750000 0.095420 Cl\n0.095420 0.404580 0.750000 Cl\n0.750000 0.404580 0.250000 Cl\n0.750000 0.250000 0.095420 Cl\n0.250000 0.404580 0.095420 Cl\n0.250000 0.904580 0.595420 Cl\n0.595420 0.904580 0.750000 Cl\n0.750000 0.250000 0.595420 Cl\n0.595420 0.750000 0.250000 Cl\n0.904580 0.250000 0.750000 Cl\n0.904580 0.750000 0.595420 Cl\n0.750000 0.904580 0.250000 Cl\n0.595420 0.250000 0.904580 Cl\n0.904580 0.595420 0.250000 Cl\n0.250000 0.595420 0.750000 Cl\n0.250000 0.750000 0.904580 Cl\n0.750000 0.595420 0.904580 Cl\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.250000 0.250000 0.250000 Cu\n0.250000 0.250000 0.750000 Cu\n0.750000 0.250000 0.250000 Cu\n0.250000 0.750000 0.250000 Cu\n0.750000 0.750000 0.750000 Cu\n0.750000 0.750000 0.250000 Cu\n0.250000 0.750000 0.750000 Cu\n0.750000 0.250000 0.750000 Cu\n",
"nsites": 248,
"nelements": 5,
"elements": [
"H",
"N",
"Cl",
"Co",
"Cu"
],
"chemical_system": "Cl-Co-Cu-H-N",
"density": 1.9245994907983826,
"density_atomic": 0.08939339700531249,
"volume": 2774.254120640049,
"volume_molar": 6.736672910687257,
"formula_full": "Co8 Cu8 H144 N48 Cl40",
"formula_reduced": "CoCuH18N6Cl5",
"formula_anonymous": "ABC5D6E18",
"energy": -1221.68940062,
"energy_per_atom": -4.926166937983871,
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"energy_uncorrected": -1179.80140062,
"band_gap": 0.4956,
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"total_magnetization": 8.0000006,
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"updated_at": "2021-11-28T01:35:57.055000Z",
"spacegroup": 228
}
]
}