HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=12126",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=12124",
"results": [
{
"id": "mp-1200391",
"created_at": "2022-09-04T14:43:49.634641Z",
"structure_string": "K16 Nb16 B32 O96\n1.0\n7.435010 0.000000 0.000000\n0.000000 9.361957 0.000000\n0.000000 0.000000 32.336353\nK Nb B O\n16 16 32 96\ndirect\n0.251981 0.750956 0.063501 K\n0.748019 0.250956 0.936499 K\n0.248019 0.750956 0.563501 K\n0.751981 0.250956 0.436499 K\n0.740080 0.263049 0.060238 K\n0.259920 0.763049 0.939762 K\n0.759920 0.263049 0.560238 K\n0.240080 0.763049 0.439762 K\n0.240575 0.753860 0.188516 K\n0.759425 0.253860 0.811484 K\n0.259425 0.753860 0.688516 K\n0.740575 0.253860 0.311484 K\n0.744799 0.263443 0.185973 K\n0.255201 0.763443 0.814027 K\n0.755201 0.263443 0.685973 K\n0.244799 0.763443 0.314027 K\n0.238495 0.362342 0.101014 Nb\n0.761505 0.862342 0.898986 Nb\n0.261505 0.362342 0.601014 Nb\n0.738495 0.862342 0.398986 Nb\n0.211831 0.358537 0.349905 Nb\n0.788169 0.858537 0.650095 Nb\n0.288169 0.358537 0.849905 Nb\n0.711831 0.858537 0.150095 Nb\n0.267967 0.359285 0.476136 Nb\n0.732033 0.859285 0.523864 Nb\n0.232033 0.359285 0.976136 Nb\n0.767967 0.859285 0.023864 Nb\n0.262016 0.360949 0.224931 Nb\n0.737984 0.860949 0.775069 Nb\n0.237984 0.360949 0.724931 Nb\n0.762016 0.860949 0.275069 Nb\n0.422608 0.073372 0.258739 B\n0.577392 0.573372 0.741261 B\n0.077392 0.073372 0.758739 B\n0.922608 0.573372 0.241261 B\n0.112683 0.059102 0.004748 B\n0.887317 0.559102 0.995252 B\n0.387317 0.059102 0.504748 B\n0.612683 0.559102 0.495252 B\n0.092918 0.070535 0.245396 B\n0.907082 0.570535 0.754604 B\n0.407082 0.070535 0.745396 B\n0.592918 0.570535 0.254604 B\n0.085453 0.061852 0.382258 B\n0.914547 0.561852 0.617742 B\n0.414547 0.061852 0.882258 B\n0.585453 0.561852 0.117742 B\n0.039093 0.084019 0.131080 B\n0.960907 0.584019 0.868920 B\n0.460907 0.084019 0.631080 B\n0.539093 0.584019 0.368920 B\n0.443980 0.084618 0.002865 B\n0.556020 0.584618 0.997135 B\n0.056020 0.084618 0.502865 B\n0.943980 0.584618 0.497135 B\n0.417660 0.080629 0.371934 B\n0.582340 0.580629 0.628066 B\n0.082340 0.080629 0.871934 B\n0.917660 0.580629 0.128066 B\n0.367597 0.060609 0.122645 B\n0.632403 0.560609 0.877355 B\n0.132403 0.060609 0.622645 B\n0.867597 0.560609 0.377355 B\n0.436183 0.508399 0.242997 O\n0.563817 0.008399 0.757003 O\n0.063817 0.508399 0.742997 O\n0.936183 0.008399 0.257003 O\n0.484871 0.483409 0.474387 O\n0.515129 0.983409 0.525613 O\n0.015129 0.483409 0.974387 O\n0.984871 0.983409 0.025613 O\n0.458553 0.485215 0.096432 O\n0.541447 0.985215 0.903568 O\n0.041447 0.485215 0.596432 O\n0.958553 0.985215 0.403568 O\n0.008050 0.485875 0.361663 O\n0.991950 0.985875 0.638337 O\n0.491950 0.485875 0.861663 O\n0.508050 0.985875 0.138337 O\n0.409979 0.211577 0.353550 O\n0.590021 0.711577 0.646450 O\n0.090021 0.211577 0.853550 O\n0.909979 0.711577 0.146450 O\n0.254567 0.003030 0.257170 O\n0.745433 0.503030 0.742830 O\n0.245433 0.003030 0.757170 O\n0.754567 0.503030 0.242830 O\n0.036803 0.224036 0.119279 O\n0.963197 0.724036 0.880721 O\n0.463197 0.224036 0.619279 O\n0.536803 0.724036 0.380721 O\n0.447855 0.207924 0.243673 O\n0.552145 0.707924 0.756327 O\n0.052145 0.207924 0.743673 O\n0.947855 0.707924 0.256327 O\n0.239001 0.352547 0.420702 O\n0.760999 0.852547 0.579298 O\n0.260999 0.352547 0.920702 O\n0.739001 0.852547 0.079298 O\n0.061806 0.224659 0.491325 O\n0.938194 0.724659 0.508675 O\n0.438194 0.224659 0.991325 O\n0.561806 0.724659 0.008675 O\n0.424693 0.181241 0.483472 O\n0.575307 0.681241 0.516528 O\n0.075307 0.181241 0.983472 O\n0.924693 0.681241 0.016528 O\n0.196961 0.001635 0.130385 O\n0.803039 0.501635 0.869615 O\n0.303039 0.001635 0.630385 O\n0.696961 0.501635 0.369615 O\n0.183549 0.367304 0.046544 O\n0.816451 0.867304 0.953456 O\n0.316451 0.367304 0.546544 O\n0.683549 0.867304 0.453456 O\n0.386984 0.518786 0.354399 O\n0.613016 0.018786 0.645601 O\n0.113016 0.518786 0.854399 O\n0.886984 0.018786 0.145601 O\n0.186607 0.356220 0.294095 O\n0.813393 0.856220 0.705905 O\n0.313393 0.356220 0.794095 O\n0.686607 0.856220 0.205905 O\n0.045110 0.188136 0.363471 O\n0.954890 0.688136 0.636529 O\n0.454890 0.188136 0.863471 O\n0.545110 0.688136 0.136529 O\n0.058896 0.499669 0.222188 O\n0.941104 0.999669 0.777812 O\n0.441104 0.499669 0.722188 O\n0.558896 0.999669 0.277812 O\n0.260807 0.003190 0.381959 O\n0.739193 0.503190 0.618041 O\n0.239193 0.003190 0.881959 O\n0.760807 0.503190 0.118041 O\n0.091834 0.193636 0.223005 O\n0.908166 0.693636 0.776995 O\n0.408166 0.193636 0.723005 O\n0.591834 0.693636 0.276995 O\n0.318013 0.362316 0.170299 O\n0.681987 0.862316 0.829701 O\n0.181987 0.362316 0.670299 O\n0.818013 0.862316 0.329701 O\n0.391564 0.183346 0.100779 O\n0.608436 0.683346 0.899221 O\n0.108436 0.183346 0.600779 O\n0.891564 0.683346 0.399221 O\n0.080471 0.523399 0.118495 O\n0.919529 0.023399 0.881505 O\n0.419529 0.523399 0.618495 O\n0.580471 0.023399 0.381505 O\n0.287750 0.001304 0.006891 O\n0.712250 0.501304 0.993109 O\n0.212250 0.001304 0.506891 O\n0.787750 0.501304 0.493109 O\n0.605633 0.023770 0.012130 O\n0.394367 0.523770 0.987870 O\n0.894367 0.023770 0.512130 O\n0.105633 0.523770 0.487870 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"K",
"Nb",
"B",
"O"
],
"chemical_system": "B-K-Nb-O",
"density": 2.9465551994259567,
"density_atomic": 0.07108545481525637,
"volume": 2250.8120742256374,
"volume_molar": 8.471691959558974,
"formula_full": "K16 Nb16 B32 O96",
"formula_reduced": "KNb(BO3)2",
"formula_anonymous": "ABC2D6",
"energy": -1330.07531834,
"energy_per_atom": -8.312970739625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1264.12331834,
"band_gap": 3.5488,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0314099,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.082000Z",
"spacegroup": 33
},
{
"id": "mp-757676",
"created_at": "2022-09-04T14:43:53.636623Z",
"structure_string": "Li40 Fe10 P20 O90\n1.0\n12.745293 0.000000 -0.150291\n0.000000 7.185142 0.000000\n-2.158454 0.000000 19.324751\nLi Fe P O\n40 10 20 90\ndirect\n0.094947 0.520113 0.949489 Li\n0.091587 0.272726 0.830975 Li\n0.103668 0.013765 0.701601 Li\n0.102980 0.791128 0.561194 Li\n0.094947 0.479887 0.449489 Li\n0.091587 0.727274 0.330975 Li\n0.103668 0.986235 0.201601 Li\n0.102980 0.208872 0.061194 Li\n0.287631 0.794443 0.973639 Li\n0.300316 0.953687 0.836924 Li\n0.303363 0.542622 0.845164 Li\n0.300381 0.966589 0.642835 Li\n0.287631 0.205557 0.473639 Li\n0.300316 0.046313 0.336924 Li\n0.303363 0.457378 0.345164 Li\n0.300381 0.033411 0.142835 Li\n0.513052 0.258111 0.865071 Li\n0.500000 0.582793 0.750000 Li\n0.486948 0.258111 0.634929 Li\n0.500000 0.000000 0.500000 Li\n0.513052 0.741889 0.365071 Li\n0.500000 0.417207 0.250000 Li\n0.486948 0.741889 0.134929 Li\n0.500000 0.000000 0.000000 Li\n0.699619 0.966589 0.857165 Li\n0.696637 0.542622 0.654836 Li\n0.699684 0.953687 0.663076 Li\n0.712369 0.794443 0.526361 Li\n0.699619 0.033411 0.357165 Li\n0.696637 0.457378 0.154836 Li\n0.699684 0.046313 0.163076 Li\n0.712369 0.205557 0.026361 Li\n0.897020 0.791128 0.938806 Li\n0.896332 0.013765 0.798399 Li\n0.908413 0.272726 0.669025 Li\n0.905053 0.520113 0.550511 Li\n0.897020 0.208872 0.438806 Li\n0.896332 0.986235 0.298399 Li\n0.908413 0.727274 0.169025 Li\n0.905053 0.479887 0.050511 Li\n0.100685 0.536204 0.698715 Fe\n0.100685 0.463796 0.198715 Fe\n0.298631 0.520187 0.598613 Fe\n0.298631 0.479813 0.098613 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.701369 0.520187 0.901387 Fe\n0.701369 0.479813 0.401387 Fe\n0.899315 0.536204 0.801285 Fe\n0.899315 0.463796 0.301285 Fe\n0.100460 0.803093 0.834441 P\n0.098206 0.240585 0.568072 P\n0.100460 0.196907 0.334441 P\n0.098206 0.759415 0.068072 P\n0.292644 0.256117 0.953463 P\n0.305199 0.275509 0.741326 P\n0.292644 0.743883 0.453463 P\n0.305199 0.724491 0.241326 P\n0.503724 0.798729 0.873601 P\n0.496276 0.798729 0.626399 P\n0.503724 0.201271 0.373601 P\n0.496276 0.201271 0.126399 P\n0.694801 0.275509 0.758674 P\n0.707356 0.256117 0.546537 P\n0.694801 0.724491 0.258674 P\n0.707356 0.743883 0.046537 P\n0.901794 0.240585 0.931928 P\n0.899540 0.803093 0.665559 P\n0.901794 0.759415 0.431928 P\n0.899540 0.196907 0.165559 P\n0.016826 0.676591 0.864205 O\n0.000000 0.425554 0.750000 O\n-0.000040 0.270584 0.515522 O\n0.063464 0.006844 0.828014 O\n0.016826 0.323409 0.364205 O\n0.000000 0.574446 0.250000 O\n0.071593 0.318071 0.640144 O\n0.115009 0.755350 0.756776 O\n-0.000040 0.729416 0.015522 O\n0.063464 0.993156 0.328014 O\n0.138716 0.042081 0.585778 O\n0.206224 0.765719 0.879262 O\n0.071593 0.681929 0.140144 O\n0.194991 0.332274 0.908104 O\n0.115009 0.244650 0.256776 O\n0.213577 0.402985 0.761978 O\n0.193090 0.639416 0.642080 O\n0.187828 0.356850 0.538184 O\n0.138716 0.957919 0.085778 O\n0.206224 0.234281 0.379262 O\n0.194991 0.667726 0.408104 O\n0.268802 0.070141 0.741969 O\n0.213577 0.597015 0.261978 O\n0.193090 0.360584 0.142080 O\n0.324204 0.053243 0.941716 O\n0.187828 0.643150 0.038184 O\n0.273962 0.727423 0.531712 O\n0.327221 0.313538 0.664916 O\n0.268802 0.929859 0.241970 O\n0.385676 0.386233 0.935505 O\n0.324204 0.946757 0.441716 O\n0.402842 0.327246 0.791532 O\n0.273962 0.272577 0.031712 O\n0.403911 0.766619 0.822523 O\n0.327221 0.686462 0.164916 O\n0.409416 0.675358 0.654943 O\n0.399647 0.398975 0.552651 O\n0.385676 0.613767 0.435505 O\n0.481237 0.740874 0.948646 O\n0.402842 0.672754 0.291532 O\n0.403911 0.233381 0.322523 O\n0.454093 0.999374 0.617393 O\n0.409416 0.324642 0.154943 O\n0.399647 0.601025 0.052651 O\n0.545907 0.999374 0.882607 O\n0.481237 0.259126 0.448646 O\n0.518763 0.740874 0.551354 O\n0.454093 0.000626 0.117393 O\n0.600353 0.398975 0.947349 O\n0.590584 0.675358 0.845057 O\n0.545907 0.000626 0.382607 O\n0.596089 0.766619 0.677477 O\n0.597158 0.327246 0.708468 O\n0.518763 0.259126 0.051354 O\n0.614324 0.386233 0.564495 O\n0.600353 0.601025 0.447349 O\n0.590584 0.324642 0.345057 O\n0.672779 0.313538 0.835084 O\n0.596089 0.233381 0.177477 O\n0.726038 0.727423 0.968288 O\n0.597158 0.672754 0.208468 O\n0.675796 0.053243 0.558284 O\n0.614324 0.613767 0.064495 O\n0.731198 0.070141 0.758031 O\n0.672779 0.686462 0.335084 O\n0.726038 0.272577 0.468288 O\n0.812172 0.356850 0.961816 O\n0.675796 0.946757 0.058284 O\n0.806910 0.639416 0.857920 O\n0.786423 0.402985 0.738022 O\n0.731198 0.929859 0.258030 O\n0.805009 0.332274 0.591896 O\n0.793776 0.765719 0.620738 O\n0.861284 0.042081 0.914222 O\n0.812172 0.643150 0.461816 O\n0.806910 0.360584 0.357920 O\n0.786423 0.597015 0.238022 O\n0.884991 0.755350 0.743224 O\n0.805009 0.667726 0.091896 O\n0.928407 0.318071 0.859856 O\n0.793776 0.234281 0.120738 O\n0.861284 0.957919 0.414222 O\n0.936536 0.006844 0.671986 O\n0.000040 0.270584 0.984478 O\n0.884991 0.244650 0.243224 O\n0.928407 0.681929 0.359856 O\n0.983174 0.676591 0.635795 O\n0.936536 0.993156 0.171986 O\n0.000040 0.729416 0.484478 O\n0.983174 0.323409 0.135795 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.72049319523576,
"density_atomic": 0.0905301570937426,
"volume": 1767.3668657652106,
"volume_molar": 6.652082525123827,
"formula_full": "Li40 Fe10 P20 O90",
"formula_reduced": "Li4FeP2O9",
"formula_anonymous": "AB2C4D9",
"energy": -1104.14674409,
"energy_per_atom": -6.900917150562501,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1019.75674409,
"band_gap": 0.0337999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.9944689,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.629000Z",
"spacegroup": 13
},
{
"id": "mp-728527",
"created_at": "2022-09-04T14:43:18.754163Z",
"structure_string": "Mo16 H64 O80\n1.0\n14.058399 0.000000 0.000000\n0.000000 10.598161 0.000000\n0.000000 10.300686 10.778431\nMo H O\n16 64 80\ndirect\n0.751300 0.026916 0.355725 Mo\n0.748700 0.026916 0.855725 Mo\n0.248700 0.973084 0.644275 Mo\n0.251300 0.973084 0.144275 Mo\n0.746359 0.466275 0.882589 Mo\n0.753641 0.466275 0.382589 Mo\n0.253641 0.533725 0.117411 Mo\n0.246359 0.533725 0.617411 Mo\n0.755587 0.970497 0.138971 Mo\n0.744413 0.970497 0.638971 Mo\n0.244413 0.029503 0.861029 Mo\n0.255587 0.029503 0.361029 Mo\n0.748941 0.533867 0.604384 Mo\n0.751059 0.533867 0.104384 Mo\n0.251059 0.466133 0.395616 Mo\n0.248941 0.466133 0.895616 Mo\n0.563318 0.921034 0.464729 H\n0.936682 0.921034 0.964729 H\n0.436682 0.078966 0.535271 H\n0.063318 0.078966 0.035271 H\n0.559315 0.125159 0.373744 H\n0.940685 0.125159 0.873744 H\n0.440685 0.874841 0.626256 H\n0.059315 0.874841 0.126256 H\n0.557778 0.404136 0.978658 H\n0.942222 0.404136 0.478658 H\n0.442222 0.595864 0.021342 H\n0.057778 0.595864 0.521342 H\n0.564415 0.610293 0.881645 H\n0.935585 0.610293 0.381645 H\n0.435585 0.389707 0.118355 H\n0.064415 0.389707 0.618355 H\n0.564137 0.893195 0.223931 H\n0.935863 0.893195 0.723931 H\n0.435863 0.106805 0.776069 H\n0.064137 0.106805 0.276069 H\n0.936528 0.873515 0.628695 H\n0.563472 0.873515 0.128695 H\n0.063472 0.126485 0.371305 H\n0.436528 0.126485 0.871305 H\n0.564428 0.396891 0.718683 H\n0.935572 0.396891 0.218683 H\n0.435572 0.603109 0.281317 H\n0.064428 0.603109 0.781317 H\n0.934123 0.378153 0.122917 H\n0.565877 0.378153 0.622917 H\n0.065877 0.621847 0.877083 H\n0.434123 0.621847 0.377083 H\n0.545828 0.699555 0.442395 H\n0.954172 0.699555 0.942395 H\n0.454172 0.300445 0.557605 H\n0.045828 0.300445 0.057605 H\n0.961253 0.164977 0.124152 H\n0.538747 0.164977 0.624152 H\n0.038747 0.835023 0.875848 H\n0.461253 0.835023 0.375848 H\n0.546047 0.167972 0.190526 H\n0.953953 0.167972 0.690526 H\n0.453953 0.832028 0.809474 H\n0.046047 0.832028 0.309474 H\n0.957640 0.838419 0.371186 H\n0.542360 0.838419 0.871186 H\n0.042360 0.161581 0.628814 H\n0.457640 0.161581 0.128814 H\n0.551830 0.200157 0.936206 H\n0.948170 0.200157 0.436206 H\n0.448170 0.799843 0.063794 H\n0.051830 0.799843 0.563794 H\n0.963646 0.672841 0.623042 H\n0.536354 0.672841 0.123042 H\n0.036354 0.327159 0.376958 H\n0.463646 0.327159 0.876958 H\n0.561592 0.679956 0.675106 H\n0.938408 0.679956 0.175106 H\n0.438408 0.320044 0.324894 H\n0.061592 0.320044 0.824894 H\n0.965174 0.331685 0.873141 H\n0.534826 0.331685 0.373141 H\n0.034826 0.668315 0.126859 H\n0.465174 0.668315 0.626859 H\n0.871927 0.985552 0.359686 O\n0.628073 0.985552 0.859686 O\n0.128073 0.014448 0.640314 O\n0.371927 0.014448 0.140314 O\n0.868535 0.453704 0.870983 O\n0.631465 0.453704 0.370983 O\n0.131465 0.546296 0.129017 O\n0.368535 0.546296 0.629017 O\n0.873091 0.035574 0.124304 O\n0.626909 0.035574 0.624304 O\n0.126909 0.964426 0.875696 O\n0.373091 0.964426 0.375696 O\n0.869659 0.561747 0.612234 O\n0.630341 0.561747 0.112234 O\n0.130341 0.438253 0.387766 O\n0.369659 0.438253 0.887766 O\n0.711936 0.035709 0.231978 O\n0.788064 0.035709 0.731978 O\n0.288064 0.964291 0.768022 O\n0.211936 0.964291 0.268022 O\n0.711109 0.757876 0.478601 O\n0.788891 0.757876 0.978601 O\n0.288891 0.242124 0.521399 O\n0.211109 0.242124 0.021399 O\n0.760822 0.738809 0.276965 O\n0.739178 0.738809 0.776965 O\n0.239178 0.261191 0.723035 O\n0.260822 0.261191 0.223035 O\n0.752524 0.463997 0.019300 O\n0.747476 0.463997 0.519300 O\n0.247476 0.536003 0.980700 O\n0.252524 0.536003 0.480700 O\n0.748081 0.958395 0.021320 O\n0.751919 0.958395 0.521320 O\n0.251919 0.041605 0.978680 O\n0.248081 0.041605 0.478680 O\n0.712502 0.239437 0.988079 O\n0.787498 0.239437 0.488079 O\n0.287498 0.760563 0.011921 O\n0.212502 0.760563 0.511921 O\n0.753672 0.256638 0.768102 O\n0.746328 0.256638 0.268102 O\n0.246328 0.743362 0.231898 O\n0.253672 0.743362 0.731898 O\n0.707033 0.535103 0.733333 O\n0.792967 0.535103 0.233333 O\n0.292967 0.464897 0.266667 O\n0.207033 0.464897 0.766667 O\n0.589073 0.030009 0.384319 O\n0.910927 0.030009 0.884319 O\n0.410927 0.969991 0.615681 O\n0.089073 0.969991 0.115681 O\n0.587009 0.507102 0.897941 O\n0.912991 0.507102 0.397941 O\n0.412991 0.492898 0.102059 O\n0.087009 0.492898 0.602059 O\n0.592515 0.943752 0.143723 O\n0.907485 0.943752 0.643723 O\n0.407485 0.056248 0.856277 O\n0.092515 0.056248 0.356277 O\n0.589678 0.453728 0.635600 O\n0.910322 0.453728 0.135600 O\n0.410322 0.546272 0.364400 O\n0.089678 0.546272 0.864400 O\n0.503011 0.765135 0.370624 O\n0.996989 0.765135 0.870624 O\n0.496989 0.234865 0.629376 O\n0.003011 0.234865 0.129376 O\n0.500733 0.241867 0.121771 O\n0.999267 0.241867 0.621771 O\n0.499267 0.758133 0.878229 O\n0.000733 0.758133 0.378229 O\n0.506196 0.262484 0.867595 O\n0.993804 0.262484 0.367595 O\n0.493804 0.737516 0.132405 O\n0.006196 0.737516 0.632405 O\n0.509589 0.750702 0.615431 O\n0.990411 0.750702 0.115431 O\n0.490411 0.249298 0.384569 O\n0.009589 0.249298 0.884569 O\n",
"nsites": 160,
"nelements": 3,
"elements": [
"Mo",
"H",
"O"
],
"chemical_system": "H-Mo-O",
"density": 2.9774486534167472,
"density_atomic": 0.0996318188931487,
"volume": 1605.9126670325456,
"volume_molar": 6.0443950807106255,
"formula_full": "Mo16 H64 O80",
"formula_reduced": "MoH4O5",
"formula_anonymous": "AB4C5",
"energy": -1029.8728419,
"energy_per_atom": -6.436705261875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -923.6808419,
"band_gap": 1.751,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004115,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.903000Z",
"spacegroup": 14
},
{
"id": "mp-1247602",
"created_at": "2022-09-04T14:43:18.400453Z",
"structure_string": "Sr4 Ca28 Ti4 Mn28 O96\n1.0\n10.869111 0.000943 -0.002231\n0.001321 15.237402 -0.000925\n-0.002205 -0.000652 10.736634\nSr Ca Ti Mn O\n4 28 4 28 96\ndirect\n0.015410 0.124662 0.498199 Sr\n0.485280 0.376611 0.001797 Sr\n0.234452 0.377227 0.247301 Sr\n0.268157 0.124485 0.254892 Sr\n0.017947 0.124672 0.994386 Ca\n0.022952 0.625167 0.495614 Ca\n0.022758 0.625198 0.996210 Ca\n0.523175 0.124801 0.495837 Ca\n0.523899 0.124931 0.994890 Ca\n0.522923 0.625243 0.495267 Ca\n0.522782 0.625137 0.995768 Ca\n0.478438 0.374918 0.506288 Ca\n0.478862 0.873242 0.004119 Ca\n0.477746 0.875012 0.505502 Ca\n0.977415 0.375962 0.003596 Ca\n0.976566 0.375884 0.504802 Ca\n0.976809 0.873946 0.003815 Ca\n0.977109 0.874077 0.504360 Ca\n0.227047 0.375839 0.743677 Ca\n0.228612 0.872544 0.246099 Ca\n0.227261 0.874100 0.744739 Ca\n0.728845 0.375078 0.247036 Ca\n0.727656 0.374687 0.744708 Ca\n0.727511 0.874920 0.246013 Ca\n0.727314 0.875269 0.744864 Ca\n0.273618 0.124519 0.753862 Ca\n0.272770 0.625352 0.253540 Ca\n0.273359 0.625436 0.754426 Ca\n0.766344 0.124799 0.252948 Ca\n0.772270 0.125052 0.756062 Ca\n0.772648 0.625117 0.254410 Ca\n0.772539 0.624948 0.754811 Ca\n0.996974 0.997034 0.249543 Ti\n0.250472 0.997778 0.997690 Ti\n0.249168 0.250296 0.996603 Ti\n0.995898 0.252267 0.249896 Ti\n0.000055 0.999403 0.750604 Mn\n0.999443 0.502008 0.250855 Mn\n0.999643 0.500376 0.749733 Mn\n0.501184 0.998412 0.251569 Mn\n0.501739 0.000141 0.749827 Mn\n0.502025 0.502183 0.250897 Mn\n0.500485 0.500993 0.747940 Mn\n0.252228 0.998679 0.501725 Mn\n0.249408 0.502474 0.997021 Mn\n0.250125 0.501133 0.502327 Mn\n0.748413 0.998626 0.999483 Mn\n0.748105 0.999302 0.501257 Mn\n0.751939 0.501338 0.000865 Mn\n0.749916 0.500563 0.500448 Mn\n0.251647 0.250370 0.503395 Mn\n0.250243 0.748825 0.998390 Mn\n0.250577 0.749835 0.500377 Mn\n0.749946 0.250128 0.000011 Mn\n0.748043 0.250260 0.501518 Mn\n0.750289 0.750029 0.000129 Mn\n0.749827 0.749780 0.500110 Mn\n0.999845 0.250338 0.750493 Mn\n0.000432 0.748592 0.250676 Mn\n0.999740 0.749842 0.749885 Mn\n0.502500 0.249329 0.251940 Mn\n0.501406 0.248674 0.747958 Mn\n0.500287 0.750181 0.250443 Mn\n0.500656 0.750033 0.749929 Mn\n0.105242 0.266621 0.105095 O\n0.104514 0.271286 0.605992 O\n0.104654 0.770631 0.103281 O\n0.104027 0.770347 0.603009 O\n0.608987 0.266380 0.107353 O\n0.604088 0.269701 0.601973 O\n0.604249 0.770260 0.103282 O\n0.604007 0.770337 0.603017 O\n0.398361 0.232375 0.398723 O\n0.395498 0.230481 0.889209 O\n0.395964 0.729468 0.397013 O\n0.396562 0.729036 0.896648 O\n0.885843 0.235223 0.391763 O\n0.895717 0.230975 0.897748 O\n0.896052 0.728977 0.397322 O\n0.896148 0.729689 0.897093 O\n0.140839 0.237065 0.362122 O\n0.142775 0.231605 0.851780 O\n0.146549 0.729156 0.353124 O\n0.146036 0.729111 0.852554 O\n0.646013 0.229583 0.354737 O\n0.645835 0.230099 0.853187 O\n0.646221 0.729425 0.353105 O\n0.645984 0.729401 0.853021 O\n0.361750 0.263349 0.141260 O\n0.353850 0.269451 0.648536 O\n0.354887 0.770312 0.146389 O\n0.354159 0.770302 0.647097 O\n0.853695 0.269097 0.141666 O\n0.854546 0.270016 0.646314 O\n0.853748 0.770617 0.146688 O\n0.854022 0.770555 0.647090 O\n0.358088 0.487040 0.142693 O\n0.353880 0.481139 0.647522 O\n0.358146 0.980013 0.145568 O\n0.354090 0.979080 0.648200 O\n0.854334 0.479851 0.146434 O\n0.854013 0.479511 0.647053 O\n0.852984 0.980356 0.142046 O\n0.854499 0.979918 0.646313 O\n0.142184 0.011797 0.360496 O\n0.142941 0.017529 0.852500 O\n0.144618 0.522284 0.355114 O\n0.145587 0.521654 0.851737 O\n0.645870 0.019895 0.353609 O\n0.646631 0.020580 0.852364 O\n0.646320 0.521079 0.354330 O\n0.645109 0.519903 0.853928 O\n0.398992 0.018097 0.399213 O\n0.396757 0.018331 0.892080 O\n0.395307 0.520010 0.396717 O\n0.394764 0.522607 0.893594 O\n0.886274 0.014018 0.391652 O\n0.895660 0.018839 0.897829 O\n0.895372 0.521649 0.397569 O\n0.896121 0.520494 0.896974 O\n0.102164 0.482204 0.101768 O\n0.103378 0.480070 0.603682 O\n0.106742 0.981123 0.105928 O\n0.105177 0.978231 0.605312 O\n0.610074 0.484608 0.108775 O\n0.604380 0.480719 0.601990 O\n0.603258 0.978870 0.102008 O\n0.603671 0.979185 0.603005 O\n0.001109 0.378717 0.285127 O\n0.009884 0.375457 0.789260 O\n0.007343 0.871205 0.285161 O\n0.010156 0.874509 0.789555 O\n0.509620 0.375623 0.287707 O\n0.510670 0.375146 0.779009 O\n0.511240 0.874422 0.290373 O\n0.510522 0.874880 0.789635 O\n0.498137 0.123648 0.212055 O\n0.490865 0.124508 0.709361 O\n0.490446 0.626499 0.211652 O\n0.490302 0.625429 0.709538 O\n0.993020 0.124598 0.217829 O\n0.988026 0.124916 0.720185 O\n0.988991 0.625373 0.209980 O\n0.989362 0.625068 0.710340 O\n0.240406 0.124196 0.025246 O\n0.247189 0.124683 0.538373 O\n0.238928 0.625991 0.039223 O\n0.240042 0.625352 0.540243 O\n0.741247 0.124204 0.038398 O\n0.740780 0.124788 0.540336 O\n0.740541 0.625842 0.039030 O\n0.739708 0.625187 0.539918 O\n0.261259 0.375879 0.471095 O\n0.252715 0.377881 0.964686 O\n0.261241 0.874069 0.461072 O\n0.258674 0.872275 0.962948 O\n0.759321 0.375913 0.461948 O\n0.757806 0.375469 0.961017 O\n0.759559 0.874028 0.461369 O\n0.759526 0.874540 0.959787 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.424887277266685,
"density_atomic": 0.08998019036918718,
"volume": 1778.169165274298,
"volume_molar": 6.692740630233454,
"formula_full": "Sr4 Ca28 Ti4 Mn28 O96",
"formula_reduced": "SrCa7TiMn7O24",
"formula_anonymous": "ABC7D7E24",
"energy": -1244.23106492,
"energy_per_atom": -7.776444155750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1131.57506492,
"band_gap": 0.3636999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 84.0000051,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.420000Z",
"spacegroup": 1
},
{
"id": "mp-680345",
"created_at": "2022-09-04T14:43:35.890540Z",
"structure_string": "Tl64 Br96\n1.0\n7.866730 13.744583 0.000000\n-7.866730 13.744583 0.000000\n0.000000 9.052129 26.274287\nTl Br\n64 96\ndirect\n0.638538 0.111725 0.590878 Tl\n0.213995 0.192784 0.914895 Tl\n0.793276 0.348542 0.091977 Tl\n0.951661 0.452536 0.697561 Tl\n0.361462 0.888275 0.409122 Tl\n0.810455 0.239953 0.592080 Tl\n0.386122 0.464154 0.220000 Tl\n0.639782 0.710827 0.909838 Tl\n0.418940 0.339783 0.916365 Tl\n0.151154 0.155067 0.092281 Tl\n0.913114 0.923211 0.225378 Tl\n0.086886 0.076789 0.774622 Tl\n0.339783 0.418940 0.416365 Tl\n0.786005 0.807216 0.085105 Tl\n0.192784 0.213995 0.414895 Tl\n0.452536 0.951661 0.197561 Tl\n0.581060 0.660217 0.083635 Tl\n0.299481 0.887308 0.911856 Tl\n0.700519 0.112692 0.088144 Tl\n0.500000 0.500000 0.500000 Tl\n0.239953 0.810455 0.092080 Tl\n0.807216 0.786005 0.585105 Tl\n0.739368 0.740961 0.748520 Tl\n0.065918 0.565813 0.809924 Tl\n0.189545 0.760047 0.407920 Tl\n0.848846 0.844933 0.907719 Tl\n0.000000 0.000000 0.000000 Tl\n0.740961 0.739368 0.248520 Tl\n0.888275 0.361462 0.909122 Tl\n0.500000 0.000000 0.000000 Tl\n0.224010 0.775990 0.250000 Tl\n0.613878 0.535846 0.780000 Tl\n0.934082 0.434187 0.190076 Tl\n0.289173 0.360218 0.590162 Tl\n0.923211 0.913114 0.725378 Tl\n0.048339 0.547464 0.302439 Tl\n0.076789 0.086886 0.274622 Tl\n0.259039 0.260632 0.751480 Tl\n0.155067 0.151154 0.592281 Tl\n0.660217 0.581060 0.583635 Tl\n0.760047 0.189545 0.907920 Tl\n0.000000 0.500000 0.000000 Tl\n0.547464 0.048339 0.802439 Tl\n0.111725 0.638538 0.090878 Tl\n0.264539 0.735461 0.750000 Tl\n0.775990 0.224010 0.750000 Tl\n0.000000 0.000000 0.500000 Tl\n0.000000 0.500000 0.500000 Tl\n0.565813 0.065918 0.309924 Tl\n0.735461 0.264539 0.250000 Tl\n0.206724 0.651458 0.908023 Tl\n0.500000 0.500000 0.000000 Tl\n0.651458 0.206724 0.408023 Tl\n0.112692 0.700519 0.588144 Tl\n0.844933 0.848846 0.407719 Tl\n0.360218 0.289173 0.090162 Tl\n0.887308 0.299481 0.411856 Tl\n0.260632 0.259039 0.251480 Tl\n0.500000 0.000000 0.500000 Tl\n0.348542 0.793276 0.591977 Tl\n0.464154 0.386122 0.720000 Tl\n0.434187 0.934082 0.690076 Tl\n0.535846 0.613878 0.280000 Tl\n0.710827 0.639782 0.409838 Tl\n0.669310 0.808426 0.999199 Br\n0.713427 0.181982 0.185120 Br\n0.708269 0.431885 0.500379 Br\n0.558836 0.803526 0.313221 Br\n0.353649 0.275824 0.820771 Br\n0.031768 0.556081 0.579241 Br\n0.308020 0.512607 0.015139 Br\n0.543126 0.326485 0.305010 Br\n0.166624 0.451822 0.922236 Br\n0.291731 0.568115 0.499621 Br\n0.682608 0.993483 0.498303 Br\n0.487393 0.691980 0.484861 Br\n0.666137 0.923006 0.683654 Br\n0.307277 0.066412 0.799460 Br\n0.022385 0.159011 0.514105 Br\n0.235507 0.167960 0.184572 Br\n0.080453 0.037796 0.399758 Br\n0.832040 0.764493 0.315428 Br\n0.764493 0.832040 0.815428 Br\n0.855814 0.047835 0.818739 Br\n0.968232 0.443919 0.420759 Br\n0.692723 0.933588 0.200540 Br\n0.167960 0.235507 0.684572 Br\n0.673515 0.456874 0.194990 Br\n0.081912 0.603419 0.422819 Br\n0.111156 0.411376 0.078452 Br\n0.209814 0.453351 0.702443 Br\n0.888844 0.588624 0.921548 Br\n0.221701 0.937630 0.681675 Br\n0.333863 0.076994 0.316346 Br\n0.076994 0.333863 0.816346 Br\n0.181982 0.713427 0.685120 Br\n0.047835 0.855814 0.318739 Br\n0.803526 0.558836 0.813221 Br\n0.143897 0.694340 0.209247 Br\n0.451822 0.166624 0.422236 Br\n0.396581 0.918088 0.077181 Br\n0.993483 0.682608 0.998303 Br\n0.037796 0.080453 0.899758 Br\n0.840989 0.977615 0.985895 Br\n0.453830 0.505202 0.600404 Br\n0.693143 0.401717 0.682117 Br\n0.933588 0.692723 0.700540 Br\n0.790186 0.546649 0.297557 Br\n0.159011 0.022385 0.014105 Br\n0.806860 0.147594 0.485788 Br\n0.808426 0.669310 0.499199 Br\n0.691980 0.487393 0.984861 Br\n0.598283 0.306857 0.817883 Br\n0.456874 0.673515 0.694990 Br\n0.147594 0.806860 0.985788 Br\n0.977615 0.840989 0.485895 Br\n0.856103 0.305660 0.790753 Br\n0.778299 0.062370 0.318325 Br\n0.694340 0.143897 0.709247 Br\n0.401717 0.693143 0.182117 Br\n0.646351 0.724176 0.179229 Br\n0.305660 0.856103 0.290753 Br\n0.919547 0.962204 0.600242 Br\n0.196474 0.441164 0.186779 Br\n0.556081 0.031768 0.079241 Br\n0.548178 0.833376 0.577764 Br\n0.603419 0.081912 0.922819 Br\n0.286573 0.818018 0.814880 Br\n0.923006 0.666137 0.183654 Br\n0.411376 0.111156 0.578452 Br\n0.724176 0.646351 0.679229 Br\n0.918088 0.396581 0.577181 Br\n0.431885 0.708269 0.000379 Br\n0.006517 0.317392 0.001697 Br\n0.443919 0.968232 0.920759 Br\n0.441164 0.196474 0.686779 Br\n0.306857 0.598283 0.317883 Br\n0.833376 0.548178 0.077764 Br\n0.275824 0.353649 0.320771 Br\n0.505202 0.453830 0.100404 Br\n0.191574 0.330690 0.500801 Br\n0.453351 0.209814 0.202443 Br\n0.066412 0.307277 0.299460 Br\n0.193140 0.852406 0.514212 Br\n0.330690 0.191574 0.000801 Br\n0.317392 0.006517 0.501697 Br\n0.546649 0.790186 0.797557 Br\n0.937630 0.221701 0.181675 Br\n0.062370 0.778299 0.818325 Br\n0.962204 0.919547 0.100242 Br\n0.852406 0.193140 0.014212 Br\n0.588624 0.888844 0.421548 Br\n0.952165 0.144186 0.681261 Br\n0.326485 0.543126 0.805010 Br\n0.568115 0.291731 0.999621 Br\n0.494798 0.546170 0.899596 Br\n0.512607 0.308020 0.515139 Br\n0.144186 0.952165 0.181261 Br\n0.546170 0.494798 0.399596 Br\n0.818018 0.286573 0.314880 Br\n",
"nsites": 160,
"nelements": 2,
"elements": [
"Tl",
"Br"
],
"chemical_system": "Br-Tl",
"density": 6.0646812018361,
"density_atomic": 0.028160037875270147,
"volume": 5681.810539768852,
"volume_molar": 21.385414276337254,
"formula_full": "Tl64 Br96",
"formula_reduced": "Tl2Br3",
"formula_anonymous": "A2B3",
"energy": -477.11844329,
"energy_per_atom": -2.9819902705625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -425.85444329,
"band_gap": 1.2594,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005032,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.001000Z",
"spacegroup": 15
},
{
"id": "mp-651768",
"created_at": "2022-09-04T14:46:11.004340Z",
"structure_string": "Cs8 Xe24 O24 F104\n1.0\n14.378188 0.000000 0.000000\n0.000000 14.378188 0.000000\n0.000000 0.000000 14.378188\nCs Xe O F\n8 24 24 104\ndirect\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Cs\n0.000000 0.500000 0.500000 Cs\n0.500000 0.500000 0.000000 Cs\n0.500000 0.000000 0.000000 Cs\n0.000000 0.000000 0.500000 Cs\n0.500000 0.000000 0.500000 Cs\n0.000000 0.500000 0.000000 Cs\n0.023872 0.744617 0.251284 Xe\n0.748716 0.976128 0.255383 Xe\n0.748716 0.523872 0.755383 Xe\n0.744617 0.251284 0.023872 Xe\n0.248716 0.976128 0.244617 Xe\n0.976128 0.255383 0.748716 Xe\n0.523872 0.755383 0.748716 Xe\n0.244617 0.251284 0.476128 Xe\n0.744617 0.248716 0.523872 Xe\n0.476128 0.255383 0.751284 Xe\n0.251284 0.476128 0.244617 Xe\n0.755383 0.751284 0.023872 Xe\n0.255383 0.751284 0.476128 Xe\n0.476128 0.244617 0.251284 Xe\n0.751284 0.023872 0.755383 Xe\n0.244617 0.248716 0.976128 Xe\n0.251284 0.023872 0.744617 Xe\n0.023872 0.755383 0.751284 Xe\n0.755383 0.748716 0.523872 Xe\n0.255383 0.748716 0.976128 Xe\n0.751284 0.476128 0.255383 Xe\n0.976128 0.244617 0.248716 Xe\n0.248716 0.523872 0.744617 Xe\n0.523872 0.744617 0.248716 Xe\n0.100392 0.255852 0.778934 O\n0.255852 0.721066 0.600392 O\n0.755852 0.721066 0.899608 O\n0.221066 0.899608 0.744148 O\n0.600392 0.244148 0.221066 O\n0.399608 0.744148 0.278934 O\n0.278934 0.100392 0.244148 O\n0.278934 0.399608 0.744148 O\n0.600392 0.255852 0.721066 O\n0.721066 0.899608 0.755852 O\n0.778934 0.100392 0.255852 O\n0.221066 0.600392 0.244148 O\n0.244148 0.221066 0.600392 O\n0.100392 0.244148 0.278934 O\n0.255852 0.778934 0.100392 O\n0.899608 0.755852 0.721066 O\n0.755852 0.778934 0.399608 O\n0.744148 0.221066 0.899608 O\n0.778934 0.399608 0.755852 O\n0.744148 0.278934 0.399608 O\n0.899608 0.744148 0.221066 O\n0.399608 0.755852 0.778934 O\n0.244148 0.278934 0.100392 O\n0.721066 0.600392 0.255852 O\n0.502366 0.313379 0.372390 F\n0.678502 0.456556 0.134792 F\n0.489951 0.120308 0.320162 F\n0.956556 0.134792 0.821498 F\n0.678502 0.043444 0.634792 F\n0.372390 0.502366 0.313379 F\n0.456556 0.365208 0.178502 F\n0.632292 0.052583 0.828583 F\n0.620308 0.320162 0.010049 F\n0.052583 0.671417 0.132292 F\n0.043444 0.865208 0.178502 F\n0.956556 0.365208 0.321498 F\n0.120308 0.320162 0.489951 F\n0.305991 0.305991 0.305991 F\n0.828583 0.867708 0.552583 F\n0.510049 0.879692 0.679838 F\n0.447417 0.171417 0.132292 F\n0.620308 0.179838 0.510049 F\n0.947417 0.171417 0.367708 F\n0.552583 0.828583 0.867708 F\n0.194009 0.694009 0.805991 F\n0.828583 0.632292 0.052583 F\n0.186621 0.872390 0.502366 F\n0.171417 0.132292 0.447417 F\n0.867708 0.552583 0.828583 F\n0.313379 0.372390 0.502366 F\n0.052583 0.828583 0.632292 F\n0.947417 0.328583 0.867708 F\n0.120308 0.179838 0.989951 F\n0.497634 0.813379 0.127610 F\n0.867708 0.947417 0.328583 F\n0.813379 0.372390 0.997634 F\n0.821498 0.543444 0.634792 F\n0.805991 0.305991 0.194009 F\n0.879692 0.679838 0.510049 F\n0.872390 0.997634 0.686621 F\n0.694009 0.805991 0.194009 F\n0.543444 0.865208 0.321498 F\n0.002366 0.186621 0.627610 F\n0.171417 0.367708 0.947417 F\n0.997634 0.813379 0.372390 F\n0.497634 0.686621 0.627610 F\n0.305991 0.194009 0.805991 F\n0.634792 0.821498 0.543444 F\n0.632292 0.447417 0.328583 F\n0.194009 0.805991 0.305991 F\n0.686621 0.627610 0.497634 F\n0.367708 0.552583 0.671417 F\n0.865208 0.321498 0.543444 F\n0.679838 0.510049 0.879692 F\n0.627610 0.497634 0.686621 F\n0.820162 0.010049 0.879692 F\n0.002366 0.313379 0.127610 F\n0.989951 0.120308 0.179838 F\n0.679838 0.989951 0.379692 F\n0.367708 0.947417 0.171417 F\n0.627610 0.002366 0.186621 F\n0.686621 0.872390 0.997634 F\n0.456556 0.134792 0.678502 F\n0.872390 0.502366 0.186621 F\n0.989951 0.379692 0.679838 F\n0.127610 0.497634 0.813379 F\n0.328583 0.867708 0.947417 F\n0.865208 0.178502 0.043444 F\n0.821498 0.956556 0.134792 F\n0.694009 0.694009 0.694009 F\n0.043444 0.634792 0.678502 F\n0.447417 0.328583 0.632292 F\n0.132292 0.447417 0.171417 F\n0.127610 0.002366 0.313379 F\n0.379692 0.679838 0.989951 F\n0.879692 0.820162 0.010049 F\n0.134792 0.678502 0.456556 F\n0.502366 0.186621 0.872390 F\n0.543444 0.634792 0.821498 F\n0.132292 0.052583 0.671417 F\n0.178502 0.456556 0.365208 F\n0.372390 0.997634 0.813379 F\n0.179838 0.510049 0.620308 F\n0.320162 0.489951 0.120308 F\n0.634792 0.678502 0.043444 F\n0.010049 0.620308 0.320162 F\n0.813379 0.127610 0.497634 F\n0.365208 0.178502 0.456556 F\n0.178502 0.043444 0.865208 F\n0.321498 0.543444 0.865208 F\n0.010049 0.879692 0.820162 F\n0.671417 0.367708 0.552583 F\n0.510049 0.620308 0.179838 F\n0.805991 0.194009 0.694009 F\n0.997634 0.686621 0.872390 F\n0.379692 0.820162 0.489951 F\n0.186621 0.627610 0.002366 F\n0.328583 0.632292 0.447417 F\n0.820162 0.489951 0.379692 F\n0.552583 0.671417 0.367708 F\n0.320162 0.010049 0.620308 F\n0.313379 0.127610 0.002366 F\n0.321498 0.956556 0.365208 F\n0.365208 0.321498 0.956556 F\n0.179838 0.989951 0.120308 F\n0.134792 0.821498 0.956556 F\n0.489951 0.379692 0.820162 F\n0.671417 0.132292 0.052583 F\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Cs",
"Xe",
"O",
"F"
],
"chemical_system": "Cs-F-O-Xe",
"density": 3.6725913691780785,
"density_atomic": 0.053827908939889604,
"volume": 2972.435733639111,
"volume_molar": 11.18776649251787,
"formula_full": "Cs8 Xe24 O24 F104",
"formula_reduced": "CsXe3O3F13",
"formula_anonymous": "AB3C3D13",
"energy": -451.2768903,
"energy_per_atom": -2.820480564375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -386.7408903,
"band_gap": 2.7343,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0032851,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:24.760000Z",
"spacegroup": 205
},
{
"id": "mp-1211231",
"created_at": "2022-09-04T14:46:12.918916Z",
"structure_string": "Na12 Be12 B12 P24 O100\n1.0\n12.565053 -0.000000 -0.000000\n-0.000000 12.565053 0.000000\n-0.000000 -0.000000 12.565053\nNa Be B P O\n12 12 12 24 100\ndirect\n0.375272 0.375272 0.375272 Na\n0.124728 0.624728 0.875272 Na\n0.624728 0.875272 0.124728 Na\n0.875272 0.124728 0.624728 Na\n0.659368 0.659368 0.659368 Na\n0.840632 0.340632 0.159368 Na\n0.340632 0.159368 0.840632 Na\n0.159368 0.840632 0.340632 Na\n0.091416 0.091416 0.091416 Na\n0.408584 0.908584 0.591416 Na\n0.908584 0.591416 0.408584 Na\n0.591416 0.408584 0.908584 Na\n0.185138 0.565046 0.374478 Be\n0.314862 0.434954 0.874478 Be\n0.814862 0.065046 0.125522 Be\n0.374478 0.185138 0.565046 Be\n0.685138 0.934954 0.625522 Be\n0.874478 0.314862 0.434954 Be\n0.125522 0.814862 0.065046 Be\n0.625522 0.685138 0.934954 Be\n0.565046 0.374478 0.185138 Be\n0.065046 0.125522 0.814862 Be\n0.934954 0.625522 0.685138 Be\n0.434954 0.874478 0.314862 Be\n0.124943 0.136614 0.386209 B\n0.375057 0.863386 0.886209 B\n0.875057 0.636614 0.113791 B\n0.386209 0.124943 0.136614 B\n0.624943 0.363386 0.613791 B\n0.886209 0.375057 0.863386 B\n0.113791 0.875057 0.636614 B\n0.613791 0.624943 0.363386 B\n0.136614 0.386209 0.124943 B\n0.636614 0.113791 0.875057 B\n0.363386 0.613791 0.624943 B\n0.863386 0.886209 0.375057 B\n0.088972 0.355440 0.337960 P\n0.411027 0.644560 0.837960 P\n0.911027 0.855440 0.162040 P\n0.337960 0.088972 0.355440 P\n0.588973 0.144560 0.662040 P\n0.837960 0.411027 0.644560 P\n0.162040 0.911027 0.855440 P\n0.662040 0.588973 0.144560 P\n0.355440 0.337960 0.088972 P\n0.855440 0.162040 0.911027 P\n0.144560 0.662040 0.588973 P\n0.644560 0.837960 0.411027 P\n0.088206 0.605452 0.160479 P\n0.411794 0.394548 0.660479 P\n0.911794 0.105452 0.339521 P\n0.160479 0.088206 0.605452 P\n0.588206 0.894548 0.839521 P\n0.660479 0.411794 0.394548 P\n0.339521 0.911794 0.105452 P\n0.839521 0.588206 0.894548 P\n0.605452 0.160479 0.088206 P\n0.105452 0.339521 0.911794 P\n0.894548 0.839521 0.588206 P\n0.394548 0.660479 0.411794 P\n0.077519 0.115429 0.688817 O\n0.422481 0.884571 0.188817 O\n0.922481 0.615429 0.811183 O\n0.688817 0.077519 0.115429 O\n0.577519 0.384571 0.311183 O\n0.188817 0.422481 0.884571 O\n0.811183 0.922481 0.615429 O\n0.311183 0.577519 0.384571 O\n0.115429 0.688817 0.077519 O\n0.615429 0.811183 0.922481 O\n0.384571 0.311183 0.577519 O\n0.884571 0.188817 0.422481 O\n0.136708 0.627139 0.269945 O\n0.363292 0.372861 0.769945 O\n0.863292 0.127139 0.230055 O\n0.269945 0.136708 0.627139 O\n0.636708 0.872861 0.730055 O\n0.769945 0.363292 0.372861 O\n0.230055 0.863292 0.127139 O\n0.730055 0.636708 0.872861 O\n0.627139 0.269945 0.136708 O\n0.127139 0.230055 0.863292 O\n0.872861 0.730055 0.636708 O\n0.372861 0.769945 0.363292 O\n0.171242 0.439240 0.365111 O\n0.328758 0.560760 0.865111 O\n0.828758 0.939240 0.134889 O\n0.365111 0.171242 0.439240 O\n0.671242 0.060760 0.634889 O\n0.865111 0.328758 0.560760 O\n0.134889 0.828758 0.939240 O\n0.634889 0.671242 0.060760 O\n0.439240 0.365111 0.171242 O\n0.939240 0.134889 0.828758 O\n0.060760 0.634889 0.671242 O\n0.560760 0.865111 0.328758 O\n0.035793 0.100590 0.318392 O\n0.464207 0.899410 0.818392 O\n0.964207 0.600590 0.181608 O\n0.318392 0.035793 0.100590 O\n0.535793 0.399410 0.681608 O\n0.818392 0.464207 0.899410 O\n0.181608 0.964207 0.600590 O\n0.681608 0.535793 0.399410 O\n0.100590 0.318392 0.035793 O\n0.600590 0.181608 0.964207 O\n0.399410 0.681608 0.535793 O\n0.899410 0.818392 0.464207 O\n0.144926 0.250198 0.371292 O\n0.355074 0.749802 0.871292 O\n0.855074 0.750198 0.128708 O\n0.371292 0.144926 0.250198 O\n0.644926 0.249802 0.628708 O\n0.871292 0.355074 0.749802 O\n0.128708 0.855074 0.750198 O\n0.628708 0.644926 0.249802 O\n0.250198 0.371292 0.144926 O\n0.750198 0.128708 0.855074 O\n0.249802 0.628708 0.644926 O\n0.749802 0.871292 0.355074 O\n0.873976 0.873976 0.873976 O\n0.626024 0.126024 0.373976 O\n0.126024 0.373976 0.626024 O\n0.373976 0.626024 0.126024 O\n0.123326 0.614953 0.478911 O\n0.376674 0.385047 0.978911 O\n0.876674 0.114953 0.021089 O\n0.478911 0.123326 0.614953 O\n0.623326 0.885047 0.521089 O\n0.978911 0.376674 0.385047 O\n0.021089 0.876674 0.114953 O\n0.521089 0.623326 0.885047 O\n0.614953 0.478911 0.123326 O\n0.114953 0.021089 0.876674 O\n0.885047 0.521089 0.623326 O\n0.385047 0.978911 0.376674 O\n0.069169 0.348995 0.213775 O\n0.430831 0.651005 0.713775 O\n0.930831 0.848995 0.286225 O\n0.213775 0.069169 0.348995 O\n0.569169 0.151005 0.786225 O\n0.713775 0.430831 0.651005 O\n0.286225 0.930831 0.848995 O\n0.786225 0.569169 0.151005 O\n0.348995 0.213775 0.069169 O\n0.848995 0.286225 0.930831 O\n0.151005 0.786225 0.569169 O\n0.651005 0.713775 0.430831 O\n0.105110 0.120027 0.499678 O\n0.394890 0.879973 0.999678 O\n0.894890 0.620027 0.000322 O\n0.499678 0.105110 0.120027 O\n0.605110 0.379973 0.500322 O\n0.999678 0.394890 0.879973 O\n0.000322 0.894890 0.620027 O\n0.500322 0.605110 0.379973 O\n0.120027 0.499678 0.105110 O\n0.620027 0.000322 0.894890 O\n0.379973 0.500322 0.605110 O\n0.879973 0.999678 0.394890 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"Na",
"Be",
"B",
"P",
"O"
],
"chemical_system": "B-Be-Na-O-P",
"density": 2.39153285121769,
"density_atomic": 0.08065420378809912,
"volume": 1983.7775650276606,
"volume_molar": 7.466617333204141,
"formula_full": "Na12 Be12 B12 P24 O100",
"formula_reduced": "Na3Be3B3P6O25",
"formula_anonymous": "A3B3C3D6E25",
"energy": -1192.91246742,
"energy_per_atom": -7.455702921375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1124.21246742,
"band_gap": 1.0103,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.648000Z",
"spacegroup": 213
},
{
"id": "mp-849805",
"created_at": "2022-09-04T14:46:10.892198Z",
"structure_string": "B48 H84 C16 S8 I4\n1.0\n14.101530 0.000000 0.000000\n0.000000 9.832462 0.000000\n0.000000 5.522135 12.554002\nB H C S I\n48 84 16 8 4\ndirect\n0.811349 0.314015 0.732269 B\n0.118203 0.647322 0.384792 B\n0.069772 0.749002 0.256733 B\n0.237385 0.708952 0.379115 B\n0.156978 0.866538 0.171349 B\n0.262619 0.841716 0.248274 B\n0.043570 0.804398 0.361070 B\n0.149009 0.780238 0.438037 B\n0.067171 0.940460 0.228766 B\n0.238720 0.900432 0.352947 B\n0.311349 0.685985 0.767731 B\n0.188134 0.998612 0.223991 B\n0.618911 0.042560 0.159886 B\n0.381797 0.647322 0.884792 B\n0.118911 0.957440 0.340114 B\n0.688134 0.001388 0.276009 B\n0.430228 0.749002 0.756733 B\n0.738720 0.099568 0.147053 B\n0.262615 0.708952 0.879115 B\n0.567171 0.059540 0.271234 B\n0.343022 0.866538 0.671349 B\n0.649009 0.219762 0.061963 B\n0.237381 0.841716 0.748274 B\n0.543570 0.195602 0.138930 B\n0.456430 0.804398 0.861070 B\n0.762619 0.158284 0.251726 B\n0.350991 0.780238 0.938037 B\n0.656978 0.133462 0.328651 B\n0.432829 0.940460 0.728766 B\n0.737385 0.291048 0.120885 B\n0.261280 0.900432 0.852947 B\n0.569772 0.250998 0.243267 B\n0.311866 0.998612 0.723991 B\n0.881089 0.042560 0.659886 B\n0.618203 0.352678 0.115208 B\n0.381089 0.957440 0.840114 B\n0.811866 0.001388 0.776009 B\n0.688651 0.314015 0.232269 B\n0.761280 0.099568 0.647053 B\n0.932829 0.059540 0.771234 B\n0.850991 0.219762 0.561963 B\n0.956430 0.195602 0.638930 B\n0.737381 0.158284 0.751726 B\n0.843022 0.133462 0.828651 B\n0.762615 0.291048 0.620885 B\n0.930228 0.250998 0.743267 B\n0.881797 0.352678 0.615208 B\n0.188651 0.685985 0.267731 B\n0.842808 0.104507 0.922121 H\n0.071495 0.100843 0.919666 H\n0.267600 0.169104 0.901973 H\n0.368950 0.291801 0.721084 H\n0.993790 0.188659 0.981810 H\n0.114640 0.246596 0.957692 H\n0.350318 0.246891 0.966658 H\n0.906991 0.476403 0.559868 H\n0.646769 0.246660 0.968797 H\n0.115908 0.444084 0.643209 H\n0.450731 0.364965 0.789035 H\n0.184894 0.397580 0.761394 H\n0.788737 0.411545 0.758605 H\n0.505201 0.738205 0.282778 H\n0.855883 0.747958 0.278502 H\n0.340509 0.852711 0.210828 H\n0.288737 0.588455 0.741395 H\n0.966919 0.794086 0.400562 H\n0.684894 0.602420 0.738606 H\n0.950731 0.635035 0.710965 H\n0.615908 0.555916 0.856791 H\n0.146769 0.753340 0.531203 H\n0.406991 0.523597 0.940132 H\n0.850318 0.753109 0.533342 H\n0.614640 0.753404 0.542308 H\n0.711396 0.876842 0.332012 H\n0.319399 0.053575 0.027920 H\n0.493790 0.811341 0.518190 H\n0.798010 0.045808 0.111200 H\n0.005990 0.021752 0.176648 H\n0.868950 0.708199 0.778916 H\n0.505990 0.978248 0.323352 H\n0.767600 0.830896 0.598027 H\n0.298010 0.954192 0.388800 H\n0.994799 0.738205 0.782778 H\n0.644117 0.747958 0.778502 H\n0.819399 0.946425 0.472080 H\n0.211396 0.123158 0.167988 H\n0.571495 0.899157 0.580334 H\n0.342808 0.895493 0.577879 H\n0.159491 0.852711 0.710828 H\n0.466919 0.205914 0.099438 H\n0.533081 0.794086 0.900562 H\n0.840509 0.147289 0.289172 H\n0.657192 0.104507 0.422121 H\n0.428505 0.100843 0.419666 H\n0.788604 0.876842 0.832012 H\n0.180601 0.053575 0.527920 H\n0.355883 0.252042 0.221498 H\n0.005201 0.261795 0.217222 H\n0.701990 0.045808 0.611200 H\n0.232400 0.169104 0.401973 H\n0.494010 0.021752 0.676648 H\n0.131050 0.291801 0.221084 H\n0.994010 0.978248 0.823352 H\n0.201990 0.954192 0.888800 H\n0.506210 0.188659 0.481810 H\n0.680601 0.946425 0.972080 H\n0.288604 0.123158 0.667988 H\n0.385360 0.246596 0.457692 H\n0.149682 0.246891 0.466658 H\n0.593009 0.476403 0.059868 H\n0.853231 0.246660 0.468797 H\n0.384092 0.444084 0.143209 H\n0.049269 0.364965 0.289035 H\n0.315106 0.397580 0.261394 H\n0.033081 0.205914 0.599438 H\n0.711263 0.411545 0.258605 H\n0.659491 0.147289 0.789172 H\n0.144117 0.252042 0.721498 H\n0.494799 0.261795 0.717222 H\n0.211263 0.588455 0.241395 H\n0.815106 0.602420 0.238606 H\n0.549269 0.635035 0.210965 H\n0.884092 0.555916 0.356791 H\n0.353231 0.753340 0.031203 H\n0.093009 0.523597 0.440132 H\n0.649682 0.753109 0.033342 H\n0.885360 0.753404 0.042308 H\n0.006210 0.811341 0.018190 H\n0.631050 0.708199 0.278916 H\n0.732400 0.830896 0.098027 H\n0.928505 0.899157 0.080334 H\n0.157192 0.895493 0.077879 H\n0.331017 0.148801 0.952083 C\n0.435849 0.273213 0.765454 C\n0.054136 0.204102 0.928014 C\n0.127861 0.359477 0.723930 C\n0.627861 0.640523 0.776070 C\n0.554136 0.795898 0.571986 C\n0.935849 0.726787 0.734546 C\n0.831017 0.851199 0.547917 C\n0.168983 0.148801 0.452083 C\n0.064151 0.273213 0.265454 C\n0.445864 0.204102 0.428014 C\n0.372139 0.359477 0.223930 C\n0.872139 0.640523 0.276070 C\n0.945864 0.795898 0.071986 C\n0.564151 0.726787 0.234546 C\n0.668983 0.851199 0.047917 C\n0.021001 0.344647 0.800054 S\n0.571127 0.894737 0.115048 S\n0.521001 0.655353 0.699946 S\n0.928873 0.894737 0.615048 S\n0.071127 0.105263 0.384952 S\n0.478999 0.344647 0.300054 S\n0.428873 0.105263 0.884952 S\n0.978999 0.655353 0.199946 S\n0.349652 0.557609 0.477326 I\n0.150348 0.557609 0.977326 I\n0.849652 0.442391 0.022674 I\n0.650348 0.442391 0.522674 I\n",
"nsites": 160,
"nelements": 5,
"elements": [
"B",
"H",
"C",
"S",
"I"
],
"chemical_system": "B-C-H-I-S",
"density": 1.4881142467214188,
"density_atomic": 0.0919198436213007,
"volume": 1740.6469995660761,
"volume_molar": 6.551513278036606,
"formula_full": "B48 H84 C16 S8 I4",
"formula_reduced": "B12H21C4S2I",
"formula_anonymous": "AB2C4D12E21",
"energy": -830.90657831,
"energy_per_atom": -5.1931661144375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -825.36657831,
"band_gap": 4.1333,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.463000Z",
"spacegroup": 14
},
{
"id": "mp-1456",
"created_at": "2022-09-04T14:41:03.079581Z",
"structure_string": "Fe64 O96\n1.0\n8.525216 0.000000 0.000000\n0.000000 8.525216 0.000000\n0.000000 0.000000 25.593016\nFe O\n64 96\ndirect\n0.247385 0.513415 0.710799 Fe\n0.752615 0.486585 0.210799 Fe\n0.013415 0.252615 0.460799 Fe\n0.986585 0.747385 0.960799 Fe\n0.486585 0.752615 0.789201 Fe\n0.513415 0.247385 0.289201 Fe\n0.252615 0.013415 0.539201 Fe\n0.747385 0.986585 0.039201 Fe\n0.757371 0.498720 0.543965 Fe\n0.242629 0.501280 0.043965 Fe\n0.998720 0.742629 0.293965 Fe\n0.001280 0.257371 0.793965 Fe\n0.501280 0.242629 0.956035 Fe\n0.498720 0.757371 0.456035 Fe\n0.742629 0.998720 0.706035 Fe\n0.257371 0.001280 0.206035 Fe\n0.993514 0.741328 0.626199 Fe\n0.006486 0.258672 0.126199 Fe\n0.241328 0.506486 0.376199 Fe\n0.758672 0.493514 0.876199 Fe\n0.258672 0.006486 0.873801 Fe\n0.741328 0.993514 0.373801 Fe\n0.506486 0.241328 0.623801 Fe\n0.493514 0.758672 0.123801 Fe\n0.110403 0.889597 0.750000 Fe\n0.889597 0.110403 0.250000 Fe\n0.389597 0.389597 0.500000 Fe\n0.610403 0.610403 0.000000 Fe\n0.884542 0.121299 0.585941 Fe\n0.115458 0.878701 0.085941 Fe\n0.621299 0.615458 0.335941 Fe\n0.378701 0.384542 0.835941 Fe\n0.878701 0.115458 0.914059 Fe\n0.121299 0.884542 0.414059 Fe\n0.615458 0.621299 0.664059 Fe\n0.384542 0.378701 0.164059 Fe\n0.885506 0.368895 0.668678 Fe\n0.114494 0.631105 0.168678 Fe\n0.868895 0.614494 0.418678 Fe\n0.131105 0.385506 0.918678 Fe\n0.631105 0.114494 0.831322 Fe\n0.368895 0.885506 0.331322 Fe\n0.614494 0.868895 0.581322 Fe\n0.385506 0.131105 0.081322 Fe\n0.356707 0.876026 0.661975 Fe\n0.643293 0.123974 0.161975 Fe\n0.376026 0.143293 0.411975 Fe\n0.623974 0.856707 0.911975 Fe\n0.123974 0.643293 0.838025 Fe\n0.876026 0.356707 0.338025 Fe\n0.143293 0.376026 0.588025 Fe\n0.856707 0.623974 0.088025 Fe\n0.363373 0.130514 0.746377 Fe\n0.636627 0.869486 0.246377 Fe\n0.630514 0.136627 0.496377 Fe\n0.369486 0.863373 0.996377 Fe\n0.869486 0.636627 0.753623 Fe\n0.130514 0.363373 0.253623 Fe\n0.136627 0.630514 0.503623 Fe\n0.863373 0.369486 0.003623 Fe\n0.624437 0.375563 0.750000 Fe\n0.375563 0.624437 0.250000 Fe\n0.875563 0.875563 0.500000 Fe\n0.124437 0.124437 0.000000 Fe\n0.108998 0.640482 0.755196 O\n0.891002 0.359518 0.255196 O\n0.140482 0.391002 0.505196 O\n0.859518 0.608998 0.005196 O\n0.359518 0.891002 0.744804 O\n0.640482 0.108998 0.244804 O\n0.391002 0.140482 0.494804 O\n0.608998 0.859518 0.994804 O\n0.859463 0.611504 0.671611 O\n0.140537 0.388496 0.171611 O\n0.111504 0.640537 0.421611 O\n0.888496 0.359463 0.921611 O\n0.388496 0.140537 0.828389 O\n0.611504 0.859463 0.328389 O\n0.640537 0.111504 0.578389 O\n0.359463 0.888496 0.078389 O\n0.886204 0.362324 0.588002 O\n0.113796 0.637676 0.088002 O\n0.862324 0.613796 0.338002 O\n0.137676 0.386204 0.838002 O\n0.637676 0.113796 0.911998 O\n0.362324 0.886204 0.411998 O\n0.613796 0.862324 0.661998 O\n0.386204 0.137676 0.161998 O\n0.617284 0.135277 0.752354 O\n0.382716 0.864723 0.252354 O\n0.635277 0.882716 0.502354 O\n0.364723 0.117284 0.002354 O\n0.864723 0.382716 0.747646 O\n0.135277 0.617284 0.247646 O\n0.882716 0.635277 0.497646 O\n0.117284 0.364723 0.997646 O\n0.392550 0.111838 0.670094 O\n0.607450 0.888162 0.170094 O\n0.611838 0.107450 0.420094 O\n0.388162 0.892550 0.920094 O\n0.888162 0.607450 0.829906 O\n0.111838 0.392550 0.329906 O\n0.107450 0.611838 0.579906 O\n0.892550 0.388162 0.079906 O\n0.383208 0.893862 0.584326 O\n0.616792 0.106138 0.084326 O\n0.393862 0.116792 0.334326 O\n0.606138 0.883208 0.834326 O\n0.106138 0.616792 0.915674 O\n0.893862 0.383208 0.415674 O\n0.116792 0.393862 0.665674 O\n0.883208 0.606138 0.165674 O\n0.878573 0.868425 0.745340 O\n0.121427 0.131575 0.245340 O\n0.368425 0.621427 0.495340 O\n0.631575 0.378573 0.995340 O\n0.131575 0.121427 0.754660 O\n0.868425 0.878573 0.254660 O\n0.621427 0.368425 0.504660 O\n0.378573 0.631575 0.004660 O\n0.631971 0.383026 0.669800 O\n0.368029 0.616974 0.169800 O\n0.883026 0.868029 0.419800 O\n0.116974 0.131971 0.919800 O\n0.616974 0.368029 0.830200 O\n0.383026 0.631971 0.330200 O\n0.868029 0.883026 0.580200 O\n0.131971 0.116974 0.080200 O\n0.113213 0.140431 0.577532 O\n0.886787 0.859569 0.077532 O\n0.640431 0.386787 0.327532 O\n0.359569 0.613213 0.827532 O\n0.859569 0.886787 0.922468 O\n0.140431 0.113213 0.422468 O\n0.386787 0.640431 0.672468 O\n0.613213 0.359569 0.172468 O\n0.858295 0.136712 0.663093 O\n0.141705 0.863288 0.163093 O\n0.636712 0.641705 0.413093 O\n0.363288 0.358295 0.913093 O\n0.863288 0.141705 0.836907 O\n0.136712 0.858295 0.336907 O\n0.641705 0.636712 0.586907 O\n0.358295 0.363288 0.086907 O\n0.128806 0.858629 0.669833 O\n0.871194 0.141371 0.169833 O\n0.358629 0.371194 0.419833 O\n0.641371 0.628806 0.919833 O\n0.141371 0.871194 0.830167 O\n0.858629 0.128806 0.330167 O\n0.371194 0.358629 0.580167 O\n0.628806 0.641371 0.080167 O\n0.631324 0.616574 0.748085 O\n0.368676 0.383426 0.248085 O\n0.116574 0.868676 0.498085 O\n0.883426 0.131324 0.998085 O\n0.383426 0.368676 0.751915 O\n0.616574 0.631324 0.251915 O\n0.868676 0.116574 0.501915 O\n0.131324 0.883426 0.001915 O\n",
"nsites": 160,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 4.561835814321036,
"density_atomic": 0.08601768135449032,
"volume": 1860.0826885883926,
"volume_molar": 7.001049859949091,
"formula_full": "Fe64 O96",
"formula_reduced": "Fe2O3",
"formula_anonymous": "A2B3",
"energy": -1271.1226494,
"energy_per_atom": -7.94451655875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1060.7866494,
"band_gap": 1.5673,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 320.043733,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.985000Z",
"spacegroup": 92
},
{
"id": "mp-600156",
"created_at": "2022-09-04T14:39:40.888907Z",
"structure_string": "H88 Rh4 C12 N24 O32\n1.0\n9.784810 0.000000 0.000000\n0.000000 10.376104 0.000000\n0.000000 0.000000 13.374281\nH Rh C N O\n88 4 12 24 32\ndirect\n0.233809 0.854818 0.279368 H\n0.068671 0.265730 0.562090 H\n0.478360 0.856213 0.662661 H\n0.150191 0.488870 0.334169 H\n0.916733 0.282361 0.918566 H\n0.666525 0.240263 0.777965 H\n0.251803 0.429657 0.937919 H\n0.751803 0.070343 0.562081 H\n0.766191 0.145182 0.720632 H\n0.143074 0.597984 0.848996 H\n0.666525 0.240263 0.222035 H\n0.521640 0.143787 0.662661 H\n0.609362 0.855635 0.856671 H\n0.733809 0.645182 0.220632 H\n0.734880 0.926557 0.079731 H\n0.021640 0.356213 0.837339 H\n0.266191 0.354818 0.220632 H\n0.233809 0.854818 0.720632 H\n0.251803 0.429657 0.062081 H\n0.583267 0.782361 0.581434 H\n0.143074 0.597984 0.151004 H\n0.390638 0.144365 0.856671 H\n0.083267 0.717639 0.918566 H\n0.324135 0.810610 0.500000 H\n0.766191 0.145182 0.279368 H\n0.478360 0.856213 0.337339 H\n0.166525 0.259737 0.722035 H\n0.166525 0.259737 0.277965 H\n0.301089 0.831545 0.000000 H\n0.416733 0.217639 0.581434 H\n0.801089 0.668455 0.500000 H\n0.916733 0.282361 0.081434 H\n0.609362 0.855635 0.143329 H\n0.068671 0.265730 0.437910 H\n0.431329 0.765730 0.062090 H\n0.265120 0.073443 0.079731 H\n0.824135 0.689390 0.000000 H\n0.890638 0.355635 0.356671 H\n0.748197 0.570343 0.937919 H\n0.521640 0.143787 0.337339 H\n0.751803 0.070343 0.437919 H\n0.248197 0.929657 0.437919 H\n0.109362 0.644365 0.643329 H\n0.431329 0.765730 0.937910 H\n0.765120 0.426557 0.420269 H\n0.650191 0.011130 0.834169 H\n0.765120 0.426557 0.579731 H\n0.734880 0.926557 0.920269 H\n0.643074 0.902016 0.348996 H\n0.675865 0.189390 0.500000 H\n0.833475 0.740263 0.277965 H\n0.349809 0.988870 0.834169 H\n0.234880 0.573443 0.579731 H\n0.856926 0.402016 0.848996 H\n0.849809 0.511130 0.334169 H\n0.643074 0.902016 0.651004 H\n0.333475 0.759737 0.777965 H\n0.733809 0.645182 0.779368 H\n0.109362 0.644365 0.356671 H\n0.021640 0.356213 0.162661 H\n0.356926 0.097984 0.348996 H\n0.248197 0.929657 0.562081 H\n0.349809 0.988870 0.165831 H\n0.931329 0.734270 0.562090 H\n0.175865 0.310610 0.000000 H\n0.978360 0.643787 0.162661 H\n0.568671 0.234270 0.937910 H\n0.856926 0.402016 0.151004 H\n0.748197 0.570343 0.062081 H\n0.266191 0.354818 0.779368 H\n0.234880 0.573443 0.420269 H\n0.849809 0.511130 0.665831 H\n0.568671 0.234270 0.062090 H\n0.265120 0.073443 0.920269 H\n0.583267 0.782361 0.418566 H\n0.890638 0.355635 0.643329 H\n0.833475 0.740263 0.722035 H\n0.978360 0.643787 0.837339 H\n0.650191 0.011130 0.165831 H\n0.416733 0.217639 0.418566 H\n0.333475 0.759737 0.222035 H\n0.150191 0.488870 0.665831 H\n0.198911 0.331545 0.500000 H\n0.390638 0.144365 0.143329 H\n0.356926 0.097984 0.651004 H\n0.931329 0.734270 0.437910 H\n0.083267 0.717639 0.081434 H\n0.698911 0.168455 0.000000 H\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.000000 Rh\n0.500000 0.000000 0.000000 Rh\n0.000000 0.500000 0.500000 Rh\n0.978897 0.926321 0.673907 C\n0.478897 0.573679 0.173907 C\n0.498059 0.424395 0.500000 C\n0.521103 0.426321 0.826093 C\n0.478897 0.573679 0.826093 C\n0.021103 0.073679 0.673907 C\n0.021103 0.073679 0.326093 C\n0.501941 0.575605 0.500000 C\n0.521103 0.426321 0.173907 C\n0.001941 0.924395 0.000000 C\n0.978897 0.926321 0.326093 C\n0.998059 0.075605 0.000000 C\n0.360494 0.059041 0.111012 N\n0.193670 0.408989 0.000000 N\n0.360494 0.059041 0.888988 N\n0.860494 0.440959 0.388988 N\n0.594409 0.181326 0.000000 N\n0.941420 0.370208 0.887109 N\n0.860494 0.440959 0.611012 N\n0.558580 0.870208 0.387109 N\n0.058580 0.629792 0.887109 N\n0.306330 0.908989 0.500000 N\n0.441420 0.129792 0.612891 N\n0.094409 0.318674 0.500000 N\n0.941420 0.370208 0.112891 N\n0.905591 0.681326 0.500000 N\n0.558580 0.870208 0.612891 N\n0.139506 0.559041 0.611012 N\n0.639506 0.940959 0.111012 N\n0.405591 0.818674 0.000000 N\n0.639506 0.940959 0.888988 N\n0.693670 0.091011 0.500000 N\n0.058580 0.629792 0.112891 N\n0.806330 0.591011 0.000000 N\n0.139506 0.559041 0.388988 N\n0.441420 0.129792 0.387109 N\n0.172173 0.348010 0.750929 O\n0.926102 0.156538 0.668314 O\n0.852383 0.899925 0.676934 O\n0.647617 0.399925 0.176934 O\n0.073898 0.843462 0.331686 O\n0.327827 0.848010 0.749071 O\n0.426102 0.343462 0.168314 O\n0.381415 0.371160 0.500000 O\n0.672173 0.151990 0.250929 O\n0.573898 0.656538 0.831686 O\n0.881415 0.128840 0.000000 O\n0.426102 0.343462 0.831686 O\n0.573898 0.656538 0.168314 O\n0.926102 0.156538 0.331686 O\n0.352383 0.600075 0.823066 O\n0.172173 0.348010 0.249071 O\n0.827827 0.651990 0.249071 O\n0.388401 0.634582 0.500000 O\n0.111599 0.134582 0.000000 O\n0.073898 0.843462 0.668314 O\n0.672173 0.151990 0.749071 O\n0.147617 0.100075 0.676934 O\n0.618585 0.628840 0.500000 O\n0.147617 0.100075 0.323066 O\n0.888401 0.865418 0.000000 O\n0.611599 0.365418 0.500000 O\n0.118585 0.871160 0.000000 O\n0.852383 0.899925 0.323066 O\n0.352383 0.600075 0.176934 O\n0.827827 0.651990 0.750929 O\n0.327827 0.848010 0.250929 O\n0.647617 0.399925 0.823066 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"H",
"Rh",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Rh",
"density": 1.8252933763899624,
"density_atomic": 0.11783188516369364,
"volume": 1357.8667588804665,
"volume_molar": 5.110790472064469,
"formula_full": "H88 Rh4 C12 N24 O32",
"formula_reduced": "H22RhC3(N3O4)2",
"formula_anonymous": "AB3C6D8E22",
"energy": -939.84855106,
"energy_per_atom": -5.874053444125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -909.20055106,
"band_gap": 3.1407,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.448000Z",
"spacegroup": 58
},
{
"id": "mp-680294",
"created_at": "2022-09-04T14:40:28.120716Z",
"structure_string": "Tl64 Cl96\n1.0\n13.121155 0.000000 0.000000\n0.000000 15.196302 0.000000\n0.000000 0.000000 25.213768\nTl Cl\n64 96\ndirect\n0.256663 0.920187 0.664388 Tl\n0.229334 0.395385 0.659497 Tl\n0.423447 0.129804 0.250000 Tl\n0.247714 0.391247 0.004321 Tl\n0.424432 0.119727 0.443070 Tl\n0.590508 0.360919 0.525652 Tl\n0.756663 0.579813 0.835612 Tl\n0.747714 0.108753 0.004321 Tl\n0.076553 0.629804 0.750000 Tl\n0.752286 0.608753 0.995679 Tl\n0.924432 0.380273 0.056930 Tl\n0.087932 0.130850 0.750000 Tl\n0.582372 0.356847 0.161226 Tl\n0.909492 0.860919 0.025652 Tl\n0.247714 0.391247 0.495679 Tl\n0.575568 0.880273 0.943070 Tl\n0.575568 0.880273 0.556930 Tl\n0.082372 0.143153 0.161226 Tl\n0.924432 0.380273 0.443070 Tl\n0.270666 0.895385 0.159497 Tl\n0.270666 0.895385 0.340503 Tl\n0.909492 0.860919 0.474348 Tl\n0.752286 0.608753 0.504321 Tl\n0.576553 0.870196 0.750000 Tl\n0.756663 0.579813 0.664388 Tl\n0.590508 0.360919 0.974348 Tl\n0.075979 0.672543 0.156689 Tl\n0.252286 0.891247 0.504321 Tl\n0.575979 0.827457 0.343311 Tl\n0.747714 0.108753 0.495679 Tl\n0.243337 0.420187 0.164388 Tl\n0.575979 0.827457 0.156689 Tl\n0.229334 0.395385 0.840503 Tl\n0.256663 0.920187 0.835612 Tl\n0.082372 0.143153 0.338774 Tl\n0.729334 0.104615 0.659497 Tl\n0.243337 0.420187 0.335612 Tl\n0.075568 0.619727 0.943070 Tl\n0.424021 0.172543 0.843311 Tl\n0.917628 0.856847 0.661226 Tl\n0.090508 0.139081 0.974348 Tl\n0.770666 0.604615 0.340503 Tl\n0.075979 0.672543 0.343311 Tl\n0.417629 0.643153 0.661226 Tl\n0.924021 0.327457 0.656689 Tl\n0.924021 0.327457 0.843311 Tl\n0.417629 0.643153 0.838774 Tl\n0.912068 0.869150 0.250000 Tl\n0.770666 0.604615 0.159497 Tl\n0.090508 0.139081 0.525652 Tl\n0.409492 0.639081 0.474348 Tl\n0.917628 0.856847 0.838774 Tl\n0.424021 0.172543 0.656689 Tl\n0.252286 0.891247 0.995679 Tl\n0.424432 0.119727 0.056930 Tl\n0.587932 0.369150 0.750000 Tl\n0.923447 0.370196 0.250000 Tl\n0.075568 0.619727 0.556930 Tl\n0.743337 0.079813 0.164388 Tl\n0.582372 0.356847 0.338774 Tl\n0.743337 0.079813 0.335612 Tl\n0.412068 0.630850 0.250000 Tl\n0.729334 0.104615 0.840503 Tl\n0.409492 0.639081 0.025652 Tl\n0.342792 0.778083 0.928261 Cl\n0.917613 0.626676 0.054005 Cl\n0.082387 0.373324 0.945995 Cl\n0.256907 0.549375 0.750000 Cl\n0.515672 0.978236 0.826547 Cl\n0.686480 0.485421 0.434790 Cl\n0.917613 0.626676 0.445995 Cl\n0.157208 0.278083 0.071739 Cl\n0.597065 0.188687 0.750000 Cl\n0.164703 0.764836 0.453408 Cl\n0.842792 0.721917 0.928261 Cl\n0.211484 0.592667 0.250000 Cl\n0.813520 0.985421 0.934790 Cl\n0.087351 0.909054 0.562513 Cl\n0.596786 0.358027 0.850715 Cl\n0.891248 0.704981 0.750000 Cl\n0.403214 0.641973 0.149285 Cl\n0.391248 0.795019 0.750000 Cl\n0.788516 0.407333 0.750000 Cl\n0.711484 0.907333 0.250000 Cl\n0.369470 0.234393 0.327411 Cl\n0.164703 0.764836 0.046592 Cl\n0.608752 0.204981 0.250000 Cl\n0.903214 0.858027 0.149285 Cl\n0.484328 0.021764 0.326547 Cl\n0.587351 0.590946 0.562513 Cl\n0.587351 0.590946 0.937487 Cl\n0.403214 0.641973 0.350715 Cl\n0.440573 0.457238 0.250000 Cl\n0.015672 0.521764 0.673453 Cl\n0.869470 0.265607 0.172589 Cl\n0.903214 0.858027 0.350715 Cl\n0.402935 0.811313 0.250000 Cl\n0.596786 0.358027 0.649285 Cl\n0.087351 0.909054 0.937487 Cl\n0.813520 0.985421 0.565210 Cl\n0.835297 0.235164 0.546592 Cl\n0.984328 0.478236 0.326547 Cl\n0.417613 0.873324 0.054005 Cl\n0.686480 0.485421 0.065210 Cl\n0.657208 0.221917 0.071739 Cl\n0.842792 0.721917 0.571739 Cl\n0.186480 0.014579 0.434790 Cl\n0.243093 0.049375 0.250000 Cl\n0.515672 0.978236 0.673453 Cl\n0.082387 0.373324 0.554005 Cl\n0.342792 0.778083 0.571739 Cl\n0.097065 0.311313 0.750000 Cl\n0.940573 0.042762 0.250000 Cl\n0.664703 0.735164 0.453408 Cl\n0.096786 0.141973 0.649285 Cl\n0.984328 0.478236 0.173453 Cl\n0.610634 0.667902 0.250000 Cl\n0.417613 0.873324 0.445995 Cl\n0.335297 0.264836 0.546592 Cl\n0.834597 0.479378 0.555974 Cl\n0.912649 0.090946 0.437487 Cl\n0.335297 0.264836 0.953408 Cl\n0.313520 0.514579 0.934790 Cl\n0.110634 0.832098 0.250000 Cl\n0.130530 0.734393 0.827411 Cl\n0.015672 0.521764 0.826547 Cl\n0.912649 0.090946 0.062513 Cl\n0.657208 0.221917 0.428261 Cl\n0.902935 0.688687 0.250000 Cl\n0.665403 0.979378 0.444026 Cl\n0.108752 0.295019 0.250000 Cl\n0.756907 0.950625 0.750000 Cl\n0.869470 0.265607 0.327411 Cl\n0.630530 0.765607 0.827411 Cl\n0.582387 0.126676 0.554005 Cl\n0.186480 0.014579 0.065210 Cl\n0.165403 0.520622 0.055974 Cl\n0.334597 0.020622 0.555974 Cl\n0.334597 0.020622 0.944026 Cl\n0.559427 0.542762 0.750000 Cl\n0.582387 0.126676 0.945995 Cl\n0.157208 0.278083 0.428261 Cl\n0.484328 0.021764 0.173453 Cl\n0.412649 0.409054 0.437487 Cl\n0.369470 0.234393 0.172589 Cl\n0.412649 0.409054 0.062513 Cl\n0.165403 0.520622 0.444026 Cl\n0.130530 0.734393 0.672589 Cl\n0.288516 0.092667 0.750000 Cl\n0.313520 0.514579 0.565210 Cl\n0.743093 0.450625 0.250000 Cl\n0.389366 0.332098 0.750000 Cl\n0.835297 0.235164 0.953408 Cl\n0.834597 0.479378 0.944026 Cl\n0.664703 0.735164 0.046592 Cl\n0.630530 0.765607 0.672589 Cl\n0.889366 0.167902 0.750000 Cl\n0.665403 0.979378 0.055974 Cl\n0.096786 0.141973 0.850715 Cl\n0.059427 0.957238 0.750000 Cl\n",
"nsites": 160,
"nelements": 2,
"elements": [
"Tl",
"Cl"
],
"chemical_system": "Cl-Tl",
"density": 5.444581148164382,
"density_atomic": 0.03182528112058415,
"volume": 5027.449699305695,
"volume_molar": 18.922506095649105,
"formula_full": "Tl64 Cl96",
"formula_reduced": "Tl2Cl3",
"formula_anonymous": "A2B3",
"energy": -532.4622931499999,
"energy_per_atom": -3.3278893321874996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -473.51829315,
"band_gap": 1.6868000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001214,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.747000Z",
"spacegroup": 62
},
{
"id": "mp-29654",
"created_at": "2022-09-04T14:40:24.391304Z",
"structure_string": "B72 H88\n1.0\n10.904469 0.000000 0.000000\n0.000000 11.156665 0.000000\n0.000000 0.000000 12.471880\nB H\n72 88\ndirect\n0.493673 0.927140 0.468840 B\n0.493673 0.572860 0.031160 B\n0.006327 0.427140 0.531160 B\n0.006327 0.072860 0.968840 B\n0.506327 0.072860 0.531160 B\n0.506327 0.427140 0.968840 B\n0.993673 0.572860 0.468840 B\n0.993673 0.927140 0.031160 B\n0.602463 0.935901 0.359124 B\n0.602463 0.564099 0.140876 B\n0.897537 0.435901 0.640876 B\n0.897537 0.064099 0.859124 B\n0.397537 0.064099 0.640876 B\n0.397537 0.435901 0.859124 B\n0.102463 0.564099 0.359124 B\n0.102463 0.935901 0.140876 B\n0.764873 0.997183 0.396331 B\n0.764873 0.502817 0.103669 B\n0.735127 0.497183 0.603669 B\n0.735127 0.002817 0.896331 B\n0.235127 0.002817 0.603669 B\n0.235127 0.497183 0.896331 B\n0.264873 0.502817 0.396331 B\n0.264873 0.997183 0.103669 B\n0.793497 0.045218 0.530871 B\n0.793497 0.454782 0.969129 B\n0.706503 0.545218 0.469129 B\n0.706503 0.954782 0.030871 B\n0.206503 0.954782 0.469129 B\n0.206503 0.545218 0.030871 B\n0.293497 0.454782 0.530871 B\n0.293497 0.045218 0.969129 B\n0.669146 0.140747 0.563712 B\n0.669146 0.359253 0.936288 B\n0.830854 0.640747 0.436288 B\n0.830854 0.859253 0.063712 B\n0.330854 0.859253 0.436288 B\n0.330854 0.640747 0.063712 B\n0.169146 0.359253 0.563712 B\n0.169146 0.140747 0.936288 B\n0.498707 0.056076 0.387284 B\n0.498707 0.443924 0.112716 B\n0.001293 0.556076 0.612716 B\n0.001293 0.943924 0.887284 B\n0.501293 0.943924 0.612716 B\n0.501293 0.556076 0.887284 B\n0.998707 0.443924 0.387284 B\n0.998707 0.056076 0.112716 B\n0.647885 0.085606 0.341682 B\n0.647885 0.414394 0.158318 B\n0.852115 0.585606 0.658318 B\n0.852115 0.914394 0.841682 B\n0.352115 0.914394 0.658318 B\n0.352115 0.585606 0.841682 B\n0.147885 0.414394 0.341682 B\n0.147885 0.085606 0.158318 B\n0.746799 0.150208 0.438775 B\n0.746799 0.349792 0.061225 B\n0.753201 0.650208 0.561225 B\n0.753201 0.849792 0.938775 B\n0.253201 0.849792 0.561225 B\n0.253201 0.650208 0.938775 B\n0.246799 0.349792 0.438775 B\n0.246799 0.150208 0.061225 B\n0.585019 0.173719 0.448025 B\n0.585019 0.326281 0.051975 B\n0.914981 0.673719 0.551975 B\n0.914981 0.826281 0.948025 B\n0.414981 0.826281 0.551975 B\n0.414981 0.673719 0.948025 B\n0.085019 0.326281 0.448025 B\n0.085019 0.173719 0.051975 B\n0.767289 0.937385 0.488265 H\n0.767289 0.562615 0.011735 H\n0.732711 0.437385 0.511735 H\n0.732711 0.062615 0.988265 H\n0.232711 0.062615 0.511735 H\n0.232711 0.437385 0.988265 H\n0.267289 0.562615 0.488265 H\n0.267289 0.937385 0.011735 H\n0.704264 0.035611 0.603123 H\n0.704264 0.464389 0.896877 H\n0.795736 0.535611 0.396877 H\n0.795736 0.964389 0.103123 H\n0.295736 0.964389 0.396877 H\n0.295736 0.535611 0.103123 H\n0.204264 0.464389 0.603123 H\n0.204264 0.035611 0.896877 H\n0.599487 0.868119 0.445443 H\n0.599487 0.631881 0.054557 H\n0.900513 0.368119 0.554557 H\n0.900513 0.131881 0.945443 H\n0.400513 0.131881 0.554557 H\n0.400513 0.368119 0.945443 H\n0.099487 0.631881 0.445443 H\n0.099487 0.868119 0.054557 H\n0.592911 0.869270 0.284854 H\n0.592911 0.630730 0.215146 H\n0.907089 0.369270 0.715146 H\n0.907089 0.130730 0.784854 H\n0.407089 0.130730 0.715146 H\n0.407089 0.369270 0.784854 H\n0.092910 0.630730 0.284854 H\n0.092910 0.869270 0.215146 H\n0.849140 0.959528 0.345570 H\n0.849140 0.540472 0.154430 H\n0.650860 0.459528 0.654430 H\n0.650860 0.040472 0.845570 H\n0.150860 0.040472 0.654430 H\n0.150860 0.459528 0.845570 H\n0.349140 0.540472 0.345570 H\n0.812127 0.230439 0.411681 H\n0.349140 0.959528 0.154430 H\n0.887960 0.464331 0.922058 H\n0.612040 0.535669 0.422058 H\n0.612040 0.964331 0.077942 H\n0.112040 0.964331 0.422058 H\n0.112040 0.535669 0.077942 H\n0.387960 0.464331 0.577942 H\n0.387960 0.035669 0.922058 H\n0.675344 0.208222 0.637684 H\n0.675344 0.291778 0.862316 H\n0.824656 0.708222 0.362316 H\n0.824656 0.791778 0.137684 H\n0.324656 0.791778 0.362316 H\n0.324656 0.708222 0.137684 H\n0.175344 0.291778 0.637684 H\n0.175344 0.208222 0.862316 H\n0.414417 0.083482 0.331699 H\n0.414417 0.416518 0.168301 H\n0.085583 0.583482 0.668301 H\n0.085583 0.916518 0.831699 H\n0.585583 0.916518 0.668301 H\n0.585583 0.583482 0.831699 H\n0.914417 0.416518 0.331699 H\n0.914417 0.083482 0.168301 H\n0.659981 0.114929 0.250210 H\n0.659981 0.385071 0.249790 H\n0.840019 0.614929 0.749790 H\n0.840019 0.885071 0.750210 H\n0.340019 0.885071 0.749790 H\n0.340019 0.614929 0.750210 H\n0.159981 0.385071 0.250210 H\n0.159981 0.114929 0.249790 H\n0.045235 0.273187 0.057943 H\n0.045235 0.226813 0.442057 H\n0.454765 0.773187 0.942057 H\n0.454765 0.726813 0.557943 H\n0.954765 0.726813 0.942057 H\n0.954765 0.773187 0.557943 H\n0.545235 0.226813 0.057943 H\n0.545235 0.273187 0.442057 H\n0.312127 0.230439 0.088319 H\n0.312127 0.269561 0.411681 H\n0.187873 0.730439 0.911681 H\n0.187873 0.769561 0.588319 H\n0.687873 0.769561 0.911681 H\n0.687873 0.730439 0.588319 H\n0.812127 0.269561 0.088319 H\n0.887960 0.035669 0.577942 H\n",
"nsites": 160,
"nelements": 2,
"elements": [
"B",
"H"
],
"chemical_system": "B-H",
"density": 0.9489488354674772,
"density_atomic": 0.10545062160412663,
"volume": 1517.2978363338416,
"volume_molar": 5.710863215778647,
"formula_full": "B72 H88",
"formula_reduced": "B9H11",
"formula_anonymous": "A9B11",
"energy": -809.71706496,
"energy_per_atom": -5.060731656,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -793.9650649600001,
"band_gap": 2.9118,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.160000Z",
"spacegroup": 56
}
]
}