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{
"id": "mp-1204253",
"created_at": "2022-09-04T14:40:11.395868Z",
"structure_string": "Cu64 Se48 O160\n1.0\n0.000000 -13.682806 0.000000\n-16.213840 0.000000 0.193928\n0.061104 0.000000 -18.018627\nCu Se O\n64 48 160\ndirect\n0.706234 0.253699 0.875100 Cu\n0.206234 0.246301 0.124900 Cu\n0.293766 0.746301 0.124900 Cu\n0.793766 0.753699 0.875100 Cu\n0.915727 0.256600 0.871345 Cu\n0.415727 0.243400 0.128655 Cu\n0.084273 0.743400 0.128655 Cu\n0.584273 0.756600 0.871345 Cu\n0.142086 0.253644 0.885520 Cu\n0.642086 0.246356 0.114480 Cu\n0.857914 0.746356 0.114480 Cu\n0.357914 0.753644 0.885520 Cu\n0.479705 0.259223 0.865551 Cu\n0.979705 0.240777 0.134449 Cu\n0.520295 0.740777 0.134449 Cu\n0.020295 0.759223 0.865551 Cu\n0.660410 0.259810 0.624913 Cu\n0.160410 0.240190 0.375087 Cu\n0.339590 0.740190 0.375087 Cu\n0.839590 0.759810 0.624913 Cu\n0.000411 0.262296 0.612302 Cu\n0.500411 0.237704 0.387698 Cu\n0.999589 0.737704 0.387698 Cu\n0.499589 0.762296 0.612302 Cu\n0.230535 0.251595 0.628471 Cu\n0.730535 0.248405 0.371529 Cu\n0.769465 0.748405 0.371529 Cu\n0.269465 0.751595 0.628471 Cu\n0.437373 0.255315 0.621689 Cu\n0.937373 0.244685 0.378311 Cu\n0.562627 0.744685 0.378311 Cu\n0.062627 0.755315 0.621689 Cu\n0.821288 0.433721 0.886761 Cu\n0.321288 0.066279 0.113239 Cu\n0.178712 0.566279 0.113239 Cu\n0.678712 0.933721 0.886761 Cu\n0.341840 0.345935 0.771904 Cu\n0.841840 0.154065 0.228096 Cu\n0.658160 0.654065 0.228096 Cu\n0.158160 0.845935 0.771904 Cu\n0.329673 0.429999 0.616185 Cu\n0.829673 0.070001 0.383815 Cu\n0.670327 0.570001 0.383815 Cu\n0.170327 0.929999 0.616185 Cu\n0.855240 0.348073 0.515041 Cu\n0.355240 0.151927 0.484959 Cu\n0.144760 0.651927 0.484959 Cu\n0.644760 0.848073 0.515041 Cu\n0.829390 0.426861 0.361995 Cu\n0.329390 0.073139 0.638005 Cu\n0.170610 0.573139 0.638005 Cu\n0.670610 0.926861 0.361995 Cu\n0.299620 0.322465 0.277065 Cu\n0.799620 0.177535 0.722935 Cu\n0.700380 0.677535 0.722935 Cu\n0.200380 0.822465 0.277065 Cu\n0.328792 0.424901 0.144994 Cu\n0.828792 0.075099 0.855006 Cu\n0.671208 0.575099 0.855006 Cu\n0.171208 0.924901 0.144994 Cu\n0.787694 0.333934 0.022567 Cu\n0.287694 0.166066 0.977433 Cu\n0.212306 0.666066 0.977433 Cu\n0.712306 0.833934 0.022567 Cu\n0.594467 0.418591 0.942731 Se\n0.094467 0.081409 0.057269 Se\n0.405533 0.581409 0.057269 Se\n0.905533 0.918591 0.942731 Se\n0.012710 0.387813 0.990505 Se\n0.512710 0.112187 0.009495 Se\n0.987290 0.612187 0.009495 Se\n0.487290 0.887813 0.990505 Se\n0.297072 0.381427 0.953379 Se\n0.797072 0.118573 0.046621 Se\n0.702928 0.618573 0.046621 Se\n0.202928 0.881427 0.953379 Se\n0.540730 0.419178 0.699223 Se\n0.040730 0.080822 0.300777 Se\n0.459270 0.580822 0.300777 Se\n0.959270 0.919178 0.699223 Se\n0.817093 0.388822 0.693503 Se\n0.317093 0.111178 0.306497 Se\n0.182907 0.611178 0.306497 Se\n0.682907 0.888822 0.693503 Se\n0.120696 0.397688 0.728676 Se\n0.620696 0.102312 0.271324 Se\n0.879304 0.602312 0.271324 Se\n0.379304 0.897688 0.728676 Se\n0.629898 0.393040 0.475855 Se\n0.129898 0.106960 0.524145 Se\n0.370102 0.606960 0.524145 Se\n0.870102 0.893040 0.475855 Se\n0.045953 0.417622 0.427392 Se\n0.545953 0.082378 0.572608 Se\n0.954047 0.582378 0.572608 Se\n0.454047 0.917622 0.427392 Se\n0.342768 0.366995 0.450939 Se\n0.842768 0.133005 0.549061 Se\n0.657232 0.633005 0.549061 Se\n0.157232 0.866995 0.450939 Se\n0.524914 0.372757 0.242905 Se\n0.024914 0.127243 0.757095 Se\n0.475086 0.627243 0.757095 Se\n0.975086 0.872757 0.242905 Se\n0.819912 0.370402 0.198330 Se\n0.319912 0.129598 0.801670 Se\n0.180088 0.629598 0.801670 Se\n0.680088 0.870402 0.198330 Se\n0.101242 0.407813 0.202906 Se\n0.601242 0.092187 0.797094 Se\n0.898758 0.592187 0.797094 Se\n0.398758 0.907813 0.202906 Se\n0.807592 0.320937 0.916849 O\n0.307592 0.179063 0.083151 O\n0.192408 0.679063 0.083151 O\n0.692408 0.820937 0.916849 O\n0.334272 0.323587 0.665098 O\n0.834272 0.176413 0.334902 O\n0.665728 0.676413 0.334902 O\n0.165728 0.823587 0.665098 O\n0.835758 0.320441 0.410240 O\n0.335758 0.179559 0.589760 O\n0.164242 0.679559 0.589760 O\n0.664242 0.820441 0.410240 O\n0.311718 0.310090 0.171105 O\n0.811718 0.189910 0.828895 O\n0.688282 0.689909 0.828895 O\n0.188282 0.810091 0.171105 O\n0.670513 0.413637 0.016270 O\n0.170513 0.086363 0.983730 O\n0.329487 0.586363 0.983730 O\n0.829487 0.913637 0.016270 O\n0.590304 0.312553 0.917137 O\n0.090304 0.187447 0.082863 O\n0.409696 0.687447 0.082863 O\n0.909696 0.812553 0.917137 O\n0.674237 0.453004 0.872254 O\n0.174237 0.046996 0.127746 O\n0.325763 0.546996 0.127746 O\n0.825763 0.953004 0.872254 O\n0.023304 0.309389 0.920951 O\n0.523304 0.190611 0.079049 O\n0.976696 0.690611 0.079049 O\n0.476696 0.809389 0.920951 O\n0.943821 0.456630 0.942043 O\n0.443821 0.043370 0.057957 O\n0.056179 0.543370 0.057957 O\n0.556179 0.956630 0.942043 O\n0.929258 0.342708 0.050297 O\n0.429258 0.157292 0.949703 O\n0.070742 0.657292 0.949703 O\n0.570742 0.842708 0.050297 O\n0.222026 0.294746 0.970018 O\n0.722026 0.205254 0.029982 O\n0.777974 0.705254 0.029982 O\n0.277974 0.794746 0.970018 O\n0.370897 0.382642 0.028209 O\n0.870897 0.117358 0.971791 O\n0.629103 0.617358 0.971791 O\n0.129103 0.882642 0.028209 O\n0.374078 0.342524 0.882086 O\n0.874078 0.157476 0.117914 O\n0.625922 0.657476 0.117914 O\n0.125922 0.842524 0.882086 O\n0.453894 0.477116 0.654903 O\n0.953894 0.022884 0.345097 O\n0.546106 0.522884 0.345097 O\n0.046106 0.977116 0.654903 O\n0.544558 0.332789 0.635807 O\n0.044558 0.167211 0.364193 O\n0.455442 0.667211 0.364193 O\n0.955442 0.832789 0.635807 O\n0.481243 0.375933 0.771777 O\n0.981243 0.124067 0.228223 O\n0.518757 0.624067 0.228223 O\n0.018757 0.875933 0.771777 O\n0.735878 0.306799 0.709065 O\n0.235878 0.193201 0.290935 O\n0.264122 0.693201 0.290935 O\n0.764122 0.806799 0.709065 O\n0.884465 0.388833 0.771850 O\n0.384465 0.111167 0.228150 O\n0.115535 0.611167 0.228150 O\n0.615535 0.888833 0.771850 O\n0.895956 0.347138 0.623913 O\n0.395956 0.152862 0.376087 O\n0.104044 0.652862 0.376087 O\n0.604044 0.847138 0.623913 O\n0.199659 0.353963 0.792489 O\n0.699659 0.146037 0.207511 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O\n0.527190 0.914443 0.504334 O\n0.269137 0.366926 0.527179 O\n0.769137 0.133074 0.472821 O\n0.730863 0.633074 0.472821 O\n0.230863 0.866926 0.527179 O\n0.422983 0.286479 0.470517 O\n0.922983 0.213521 0.529483 O\n0.577017 0.713521 0.529483 O\n0.077017 0.786479 0.470517 O\n0.265012 0.322212 0.384311 O\n0.765012 0.177788 0.615689 O\n0.734988 0.677788 0.615689 O\n0.234988 0.822212 0.384311 O\n0.453432 0.442378 0.197824 O\n0.953432 0.057622 0.802176 O\n0.546568 0.557622 0.802176 O\n0.046568 0.942378 0.197824 O\n0.532878 0.292751 0.174704 O\n0.032878 0.207249 0.825296 O\n0.467122 0.707249 0.825296 O\n0.967122 0.792751 0.174704 O\n0.441511 0.326114 0.302377 O\n0.941511 0.173886 0.697623 O\n0.558489 0.673886 0.697623 O\n0.058489 0.826114 0.302377 O\n0.744964 0.328470 0.127738 O\n0.244964 0.171530 0.872262 O\n0.255036 0.671530 0.872262 O\n0.755036 0.828470 0.127738 O\n0.747871 0.362344 0.274241 O\n0.247871 0.137656 0.725759 O\n0.252129 0.637656 0.725759 O\n0.752129 0.862344 0.274241 O\n0.902250 0.290496 0.213882 O\n0.402250 0.209504 0.786118 O\n0.097750 0.709504 0.786118 O\n0.597750 0.790496 0.213882 O\n0.181748 0.447542 0.136083 O\n0.681748 0.052458 0.863917 O\n0.818252 0.552458 0.863917 O\n0.318252 0.947542 0.136083 O\n0.176339 0.394995 0.276038 O\n0.676339 0.105005 0.723962 O\n0.823661 0.605005 0.723962 O\n0.323661 0.894995 0.276038 O\n0.097046 0.306487 0.165153 O\n0.597046 0.193513 0.834847 O\n0.902954 0.693513 0.834847 O\n0.402954 0.806487 0.165153 O\n",
"nsites": 272,
"nelements": 3,
"elements": [
"Cu",
"Se",
"O"
],
"chemical_system": "Cu-O-Se",
"density": 4.327365993061194,
"density_atomic": 0.06804618349937748,
"volume": 3997.2851673964697,
"volume_molar": 8.85007865291239,
"formula_full": "Cu64 Se48 O160",
"formula_reduced": "Cu4Se3O10",
"formula_anonymous": "A3B4C10",
"energy": -1513.3022028500002,
"energy_per_atom": -5.5636110398897065,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1403.38220285,
"band_gap": 0.1667,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9982898,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.539000Z",
"spacegroup": 14
},
{
"id": "mp-1196671",
"created_at": "2022-09-04T14:40:39.562934Z",
"structure_string": "Li4 Zn4 Si8 H188 C68 N16\n1.0\n9.980764 0.000000 -1.873681\n0.000000 14.249683 0.000000\n0.030418 0.000000 21.664825\nLi Zn Si H C N\n4 4 8 188 68 16\ndirect\n0.275871 0.024353 0.815460 Li\n0.724129 0.524353 0.684540 Li\n0.724129 0.975647 0.184540 Li\n0.275871 0.475647 0.315460 Li\n0.248626 0.848008 0.890485 Zn\n0.751374 0.348008 0.609515 Zn\n0.751374 0.151992 0.109515 Zn\n0.248626 0.651992 0.390485 Zn\n0.064553 0.769063 0.983852 Si\n0.935447 0.269063 0.516148 Si\n0.935447 0.230937 0.016148 Si\n0.064553 0.730937 0.483852 Si\n0.325440 0.667655 0.973579 Si\n0.674560 0.167655 0.526421 Si\n0.674560 0.332345 0.026421 Si\n0.325440 0.832345 0.473579 Si\n0.178723 0.768357 0.779323 H\n0.821277 0.268357 0.720677 H\n0.821277 0.231643 0.220677 H\n0.178723 0.731643 0.279323 H\n0.302744 0.853575 0.773195 H\n0.697256 0.353575 0.726805 H\n0.697256 0.146425 0.226805 H\n0.302744 0.646425 0.273195 H\n0.348809 0.744670 0.810602 H\n0.651191 0.244670 0.689398 H\n0.651191 0.255330 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"nsites": 288,
"nelements": 6,
"elements": [
"Li",
"Zn",
"Si",
"H",
"C",
"N"
],
"chemical_system": "C-H-Li-N-Si-Zn",
"density": 0.9398518780970717,
"density_atomic": 0.09344452437216075,
"volume": 3082.0425480789513,
"volume_molar": 6.4446159905696225,
"formula_full": "Li4 Zn4 Si8 H188 C68 N16",
"formula_reduced": "LiZnSi2H47C17N4",
"formula_anonymous": "ABC2D4E17F47",
"energy": -1510.98761233,
"energy_per_atom": -5.246484765034722,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1505.21161233,
"band_gap": 2.8368,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.861000Z",
"spacegroup": 14
},
{
"id": "mp-1202086",
"created_at": "2022-09-04T14:45:35.692831Z",
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"updated_at": "2021-11-28T01:35:57.115000Z",
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{
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{
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0.435630 C\n0.773581 0.450956 0.395744 C\n0.617256 0.409626 0.830997 C\n0.386135 0.494872 0.138390 C\n0.033164 0.722159 0.673186 C\n0.450956 0.773581 0.895744 C\n0.687896 0.092929 0.104001 C\n0.147275 0.018466 0.812099 C\n0.539560 0.046131 0.347477 C\n0.562601 0.334856 0.064686 C\n0.971082 0.960123 0.338893 C\n0.532257 0.354841 0.876293 C\n0.981162 0.371586 0.105050 C\n0.133134 0.046842 0.613869 C\n0.348184 0.380212 0.243563 C\n0.438072 0.197801 0.331990 C\n0.342464 0.474081 0.275261 C\n0.226419 0.549044 0.604256 C\n0.412305 0.894831 0.561439 C\n0.550300 0.744781 0.843083 C\n0.043498 0.020811 0.225982 C\n0.781420 0.140897 0.064370 C\n0.496664 0.329925 0.454916 C\n0.551416 0.537427 0.572246 C\n0.494872 0.386135 0.638390 C\n0.055157 0.231435 0.132354 C\n0.334856 0.562601 0.564686 C\n0.956502 0.979189 0.774018 C\n0.911615 0.090875 0.421560 C\n0.657536 0.525919 0.724739 C\n0.537427 0.551416 0.072246 C\n0.632217 0.245930 0.472354 C\n0.028918 0.039877 0.661107 C\n0.046842 0.133134 0.113869 C\n0.467743 0.645159 0.123707 C\n0.847402 0.535465 0.283541 C\n0.020811 0.043498 0.725982 C\n0.088385 0.909125 0.578440 C\n0.002319 0.356739 0.213242 C\n0.568715 0.635434 0.158502 C\n0.046131 0.539560 0.847477 C\n0.431285 0.364566 0.841498 C\n0.389757 0.370204 0.674621 C\n0.242502 0.400481 0.770804 C\n0.940464 0.775548 0.801092 C\n0.092929 0.687896 0.604001 C\n0.218580 0.859104 0.935630 C\n0.613742 0.049626 0.224234 C\n0.581962 0.362884 0.735642 C\n0.380212 0.348184 0.743563 C\n0.049626 0.613742 0.724234 C\n0.468320 0.481984 0.580796 C\n0.643261 0.997681 0.286758 C\n0.610243 0.629796 0.325379 C\n0.619788 0.651816 0.256437 C\n0.382744 0.590374 0.169003 C\n0.966836 0.277841 0.326814 C\n0.953869 0.460440 0.152523 C\n0.744781 0.550300 0.343083 C\n0.110247 0.688988 0.960391 C\n0.866866 0.953158 0.386131 C\n0.717417 0.297244 0.461374 C\n0.311012 0.889753 0.539609 C\n0.518016 0.531680 0.919204 C\n0.462573 0.448584 0.927754 C\n0.120961 0.056029 0.746518 C\n0.755545 0.545012 0.062676 C\n0.017468 0.035598 0.363356 C\n0.464535 0.152598 0.216459 C\n0.802199 0.561928 0.168010 C\n0.629796 0.610243 0.825379 C\n0.245930 0.632217 0.972354 C\n0.172146 0.965721 0.564538 C\n0.474081 0.342464 0.775261 C\n0.965721 0.172146 0.064538 C\n0.670075 0.503336 0.045084 C\n0.018466 0.147275 0.312099 C\n0.535465 0.847402 0.783541 C\n0.953158 0.866866 0.886131 C\n0.244455 0.454988 0.937324 C\n0.409626 0.617256 0.330997 C\n0.105169 0.587695 0.938561 C\n0.587695 0.105169 0.438561 C\n0.590374 0.382744 0.669003 C\n0.613865 0.505128 0.861610 C\n0.688988 0.110247 0.460391 C\n0.754070 0.367783 0.027646 C\n0.364566 0.431285 0.341498 C\n0.964402 0.982532 0.136644 C\n0.056029 0.120961 0.246518 C\n0.768565 0.944843 0.367646 C\n0.599519 0.757498 0.729196 C\n0.635434 0.568715 0.658502 C\n0.481984 0.468320 0.080796 C\n0.702756 0.282583 0.038626 C\n0.035598 0.017468 0.863356 C\n0.059536 0.224452 0.198908 C\n0.297244 0.717417 0.961374 C\n0.356739 0.002319 0.713242 C\n0.379403 0.065858 0.214710 Cl\n0.824840 0.366055 0.587882 Cl\n0.751410 0.688642 0.004931 Cl\n0.248590 0.311358 0.995069 Cl\n0.697052 0.962910 0.068382 Cl\n0.922178 0.189678 0.887140 Cl\n0.065858 0.379403 0.714710 Cl\n0.688642 0.751410 0.504931 Cl\n0.962910 0.697052 0.568382 Cl\n0.302948 0.037090 0.931618 Cl\n0.453221 0.953181 0.376608 Cl\n0.546779 0.046819 0.623392 Cl\n0.633945 0.175160 0.912118 Cl\n0.810322 0.077822 0.612860 Cl\n0.037090 0.302948 0.431618 Cl\n0.934142 0.620597 0.285290 Cl\n0.953181 0.453221 0.876608 Cl\n0.175160 0.633945 0.412118 Cl\n0.189678 0.922178 0.387140 Cl\n0.311358 0.248590 0.495069 Cl\n0.046819 0.546779 0.123392 Cl\n0.366055 0.824840 0.087882 Cl\n0.620597 0.934142 0.785290 Cl\n0.077822 0.810322 0.112860 Cl\n",
"nsites": 184,
"nelements": 2,
"elements": [
"C",
"Cl"
],
"chemical_system": "C-Cl",
"density": 1.8763731695732895,
"density_atomic": 0.07498997816775722,
"volume": 2453.6612024126825,
"volume_molar": 8.030594096891319,
"formula_full": "C160 Cl24",
"formula_reduced": "C20Cl3",
"formula_anonymous": "A3B20",
"energy": -1490.46355708,
"energy_per_atom": -8.100345418913044,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1475.72755708,
"band_gap": 1.2382,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001511,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.291000Z",
"spacegroup": 15
},
{
"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 0.333228 H\n0.594784 0.310898 0.683392 H\n0.405216 0.689102 0.316608 H\n0.439891 0.201782 0.658857 H\n0.560109 0.798218 0.341143 H\n0.148418 0.511598 0.214503 H\n0.851583 0.488402 0.785497 H\n0.180867 0.459080 0.143080 H\n0.819133 0.540920 0.856920 H\n0.026393 0.415413 0.150587 H\n0.973607 0.584587 0.849413 H\n0.029792 0.118803 0.536407 H\n0.970208 0.881197 0.463593 H\n0.107580 0.224340 0.614097 H\n0.892420 0.775660 0.385903 H\n0.947058 0.296140 0.554959 H\n0.052942 0.703860 0.445041 H\n0.104605 0.408293 0.566620 H\n0.895395 0.591707 0.433380 H\n0.022280 0.299303 0.489173 H\n0.977720 0.700697 0.510827 H\n0.103078 0.718048 0.109459 H\n0.896922 0.281952 0.890541 H\n0.033483 0.609786 0.031743 H\n0.966517 0.390214 0.968257 H\n0.940515 0.779897 0.046883 H\n0.059485 0.220103 0.953117 H\n0.019783 0.787137 0.982467 H\n0.980217 0.212863 0.017533 H\n0.095385 0.897612 0.059908 H\n0.904615 0.102388 0.940092 H\n0.566208 0.943683 0.011640 H\n0.433792 0.056317 0.988360 H\n0.579492 0.819190 0.046393 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
}
]
}