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{
"id": "jvasp-52522",
"created_at": "2022-09-04T14:38:17.898472Z",
"updated_at": "2022-09-04T14:38:17.898482Z",
"structure_string": "Sr8 Hf4 O16\n1.0\n0.000000 5.713437 0.000000\n2.856719 -2.856719 13.088595\n5.713437 -0.000000 -0.000000\nSr Hf O\n8 4 16\ndirect\n0.549708 0.599416 0.200292 Sr\n0.950292 0.400584 0.299708 Sr\n0.700292 0.900583 0.049709 Sr\n0.799708 0.099416 0.450292 Sr\n0.450292 0.400584 0.799709 Sr\n0.049708 0.599416 0.700292 Sr\n0.200292 0.900583 0.549709 Sr\n0.299708 0.099416 0.950292 Sr\n0.875000 0.250000 0.875000 Hf\n0.625000 0.750000 0.625001 Hf\n0.375000 0.250000 0.375000 Hf\n0.125000 0.750000 0.125000 Hf\n0.955761 0.411521 0.794240 O\n0.794240 0.088478 0.955761 O\n0.544240 0.588478 0.705761 O\n0.705760 0.911521 0.544240 O\n0.326892 0.750000 0.423109 O\n0.173108 0.250000 0.673109 O\n0.826892 0.750000 0.326892 O\n0.076892 0.250000 0.173108 O\n0.205760 0.911521 0.044240 O\n0.455760 0.411521 0.294240 O\n0.044239 0.588478 0.205761 O\n0.294240 0.088478 0.455761 O\n0.923108 0.750000 0.826893 O\n0.576892 0.250000 0.076892 O\n0.673108 0.250000 0.576892 O\n0.423108 0.750000 0.923109 O\n",
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"volume": 427.25574927625826,
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{
"id": "jvasp-49992",
"created_at": "2022-09-04T14:38:07.746391Z",
"updated_at": "2022-09-04T14:38:07.746403Z",
"structure_string": "Ga12 N4 O12\n1.0\n5.911761 0.002232 0.000895\n2.953931 5.161741 0.007435\n2.953769 1.682867 9.733867\nGa N O\n12 4 12\ndirect\n0.249772 0.251092 0.250254 Ga\n0.810870 0.319975 0.059168 Ga\n0.749785 0.751100 0.250249 Ga\n0.001097 0.492743 0.505958 Ga\n0.498423 0.009482 0.994544 Ga\n0.688672 0.182226 0.441338 Ga\n0.749783 0.251084 0.750254 Ga\n0.249790 0.751088 0.250251 Ga\n0.302083 0.842789 0.553940 Ga\n0.249761 0.251132 0.750245 Ga\n0.197450 0.659422 0.946563 Ga\n0.749745 0.751104 0.750257 Ga\n0.396129 0.343121 0.865513 N\n0.380874 0.886356 0.352813 N\n0.103409 0.159098 0.634984 N\n0.118696 0.615829 0.147690 N\n0.621755 0.118756 0.123321 O\n0.137055 0.118753 0.123319 O\n0.877798 0.383436 0.377179 O\n0.615484 0.649321 0.120618 O\n0.636065 0.629483 0.627258 O\n0.362491 0.383438 0.377184 O\n0.626813 0.112278 0.634987 O\n0.884075 0.852882 0.379883 O\n0.108069 0.629495 0.627263 O\n0.872711 0.389929 0.865519 O\n0.863458 0.872726 0.873246 O\n0.391441 0.872733 0.873243 O\n",
"nsites": 28,
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"elements": [
"Ga",
"N",
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],
"chemical_system": "Ga-N-O",
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"density_atomic": 0.09431373875482843,
"volume": 296.8814551269873,
"volume_molar": 6.38522111360122,
"formula_full": "Ga12 N4 O12",
"formula_reduced": "Ga3NO3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 1.5829343892857142,
"spacegroup": 12
},
{
"id": "jvasp-46948",
"created_at": "2022-09-04T14:38:08.336844Z",
"updated_at": "2022-09-04T14:38:08.336866Z",
"structure_string": "Na8 Ni6 O14\n1.0\n-4.488680 -0.863847 -5.195271\n1.496226 4.319234 -5.195271\n2.992454 -3.455387 -5.195271\nNa Ni O\n8 6 14\ndirect\n0.914156 0.358768 0.211285 Na\n0.787340 0.068426 0.628442 Na\n0.645858 0.800130 0.069804 Na\n0.571429 0.142856 0.285714 Na\n0.496998 0.485583 0.501626 Na\n0.355517 0.217287 0.942988 Na\n0.228701 0.926945 0.360146 Na\n0.071429 0.642856 0.785714 Na\n0.140828 0.286196 0.574733 Ni\n0.282410 0.573458 0.142375 Ni\n0.428088 0.853838 0.716316 Ni\n0.714769 0.431875 0.855113 Ni\n0.860447 0.712255 0.429054 Ni\n0.002030 0.999516 0.996697 Ni\n0.154548 0.593602 0.446950 O\n0.410193 0.559737 0.834969 O\n0.424537 0.152169 0.623282 O\n0.732664 0.725974 0.736461 O\n0.299218 0.870646 0.013504 O\n0.233861 0.289749 0.276402 O\n0.718321 0.133544 0.948147 O\n0.580741 0.480425 0.138823 O\n0.843639 0.415067 0.557925 O\n0.908996 0.995965 0.295028 O\n0.988310 0.692111 0.124480 O\n0.120683 0.981621 0.702596 O\n0.562116 0.805289 0.432607 O\n0.022174 0.304092 0.868833 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.475186652802962,
"density_atomic": 0.09928106065787927,
"volume": 282.0276074254232,
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"formula_full": "Na8 Ni6 O14",
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"formula_anonymous": "A3B4C7",
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"spacegroup": 148
},
{
"id": "jvasp-54931",
"created_at": "2022-09-04T14:38:13.473056Z",
"updated_at": "2022-09-04T14:38:13.473065Z",
"structure_string": "K8 Co4 Cl16\n1.0\n0.000000 6.655880 -0.037461\n9.554002 0.000000 0.000000\n0.000000 -3.572107 -12.007060\nK Co Cl\n8 4 16\ndirect\n0.780418 0.353649 0.008650 K\n0.219582 0.646351 0.991350 K\n0.401883 0.405054 0.665967 K\n0.598116 0.905054 0.834033 K\n0.219582 0.853649 0.491350 K\n0.401883 0.094946 0.165967 K\n0.598117 0.594946 0.334033 K\n0.780417 0.146351 0.508650 K\n0.879925 0.647351 0.680131 Co\n0.120075 0.352649 0.319868 Co\n0.879925 0.852648 0.180131 Co\n0.120074 0.147351 0.819869 Co\n0.204278 0.539242 0.432917 Cl\n0.222527 0.401965 0.165855 Cl\n0.225777 0.690811 0.722332 Cl\n0.700131 0.659937 0.100671 Cl\n0.299868 0.159937 0.399329 Cl\n0.777472 0.901965 0.334145 Cl\n0.225777 0.809189 0.222332 Cl\n0.204277 0.960758 0.932917 Cl\n0.700131 0.840063 0.600671 Cl\n0.774223 0.190811 0.777668 Cl\n0.774223 0.309189 0.277668 Cl\n0.222527 0.098035 0.665855 Cl\n0.777472 0.598035 0.834145 Cl\n0.795722 0.039242 0.067083 Cl\n0.299868 0.340063 0.899329 Cl\n0.795722 0.460758 0.567083 Cl\n",
"nsites": 28,
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"elements": [
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"Co",
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],
"chemical_system": "Cl-Co-K",
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"density_atomic": 0.03661035672660249,
"volume": 764.8109033489457,
"volume_molar": 16.449281838393237,
"formula_full": "K8 Co4 Cl16",
"formula_reduced": "K2CoCl4",
"formula_anonymous": "AB2C4",
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"spacegroup": 14
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{
"id": "jvasp-48313",
"created_at": "2022-09-04T14:38:16.125548Z",
"updated_at": "2022-09-04T14:38:16.125587Z",
"structure_string": "Li4 Mn8 O4 F12\n1.0\n6.200205 -0.000000 0.000000\n-0.000000 6.258346 0.000000\n0.000000 0.000000 8.972500\nLi Mn O F\n4 8 4 12\ndirect\n0.749999 0.965143 0.104960 Li\n0.250000 0.034858 0.895039 Li\n0.250000 0.534858 0.604960 Li\n0.749999 0.465142 0.395039 Li\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.749999 0.260066 0.734247 Mn\n0.749999 0.760066 0.765753 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.250000 0.239935 0.234247 Mn\n0.250000 0.739935 0.265753 Mn\n0.749999 0.201064 0.514659 O\n0.250000 0.798937 0.485341 O\n0.250000 0.298937 0.014659 O\n0.749999 0.701064 0.985341 O\n0.749999 0.232251 0.976648 F\n0.250000 0.767750 0.023352 F\n0.999020 0.003902 0.758008 F\n0.500978 0.003902 0.758008 F\n0.999020 0.503902 0.741992 F\n0.500978 0.503902 0.741992 F\n0.250000 0.267749 0.476648 F\n0.749999 0.732251 0.523352 F\n0.499021 0.496099 0.258008 F\n0.000979 0.496099 0.258008 F\n0.000979 0.996099 0.241992 F\n0.499021 0.996099 0.241992 F\n",
"nsites": 28,
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],
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"density": 3.621203911131723,
"density_atomic": 0.08042275480854373,
"volume": 348.1601701739445,
"volume_molar": 7.488105542189454,
"formula_full": "Li4 Mn8 O4 F12",
"formula_reduced": "LiMn2OF3",
"formula_anonymous": "ABC2D3",
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{
"id": "jvasp-57293",
"created_at": "2022-09-04T14:38:16.689208Z",
"updated_at": "2022-09-04T14:38:16.689230Z",
"structure_string": "Nd6 B2 W2 O18\n1.0\n4.373105 -7.574440 0.000000\n4.373105 7.574440 -0.000000\n0.000000 0.000000 5.551013\nNd B W O\n6 2 2 18\ndirect\n0.725639 0.640967 0.205965 Nd\n0.084671 0.725639 0.705964 Nd\n0.359032 0.084671 0.205965 Nd\n0.915328 0.274360 0.205965 Nd\n0.640967 0.915328 0.705964 Nd\n0.274360 0.359032 0.705964 Nd\n0.000000 0.000000 0.363406 B\n0.000000 0.000000 0.863405 B\n0.333332 0.666666 0.248409 W\n0.666666 0.333332 0.748409 W\n0.483214 0.620884 0.475664 O\n0.046668 0.870749 0.355260 O\n0.379115 0.862330 0.475664 O\n0.516785 0.379115 0.975664 O\n0.529549 0.729080 0.043939 O\n0.870748 0.824078 0.855260 O\n0.862329 0.483214 0.975664 O\n0.199530 0.470450 0.043939 O\n0.729081 0.199530 0.543939 O\n0.270918 0.800469 0.043939 O\n0.620884 0.137669 0.975664 O\n0.137669 0.516785 0.475664 O\n0.470450 0.270919 0.543939 O\n0.129251 0.175921 0.355260 O\n0.800469 0.529549 0.543939 O\n0.175921 0.046669 0.855260 O\n0.953331 0.129250 0.855260 O\n0.824078 0.953330 0.355260 O\n",
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"density_atomic": 0.07614043549375847,
"volume": 367.7415268040497,
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"formula_full": "Nd6 B2 W2 O18",
"formula_reduced": "Nd3BWO9",
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"spacegroup": 173
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{
"id": "jvasp-43069",
"created_at": "2022-09-04T14:38:07.260036Z",
"updated_at": "2022-09-04T14:38:07.260066Z",
"structure_string": "Li4 Mn4 V4 O16\n1.0\n5.956116 0.000000 0.000000\n0.000000 5.956116 0.000000\n0.000000 -0.000000 8.189684\nLi Mn V O\n4 4 4 16\ndirect\n0.000000 0.244467 0.000000 Li\n0.000000 0.755534 0.500000 Li\n0.244467 0.000000 0.250000 Li\n0.755534 0.000000 0.750000 Li\n0.253908 0.253908 0.625000 Mn\n0.253908 0.746093 0.875000 Mn\n0.746093 0.253908 0.375000 Mn\n0.746093 0.746093 0.125000 Mn\n0.777070 0.500000 0.750000 V\n0.500000 0.777070 0.500000 V\n0.500000 0.222931 0.000000 V\n0.222931 0.500000 0.250000 V\n0.730306 0.969392 0.492465 O\n0.730306 0.030609 0.007534 O\n0.731601 0.486638 0.979448 O\n0.731601 0.513363 0.520552 O\n0.513363 0.731601 0.729448 O\n0.513363 0.268399 0.770551 O\n0.486638 0.731601 0.270552 O\n0.030609 0.730306 0.242465 O\n0.268399 0.513363 0.479448 O\n0.268399 0.486638 0.020552 O\n0.269695 0.969392 0.507534 O\n0.269695 0.030609 0.992465 O\n0.969392 0.269695 0.742465 O\n0.030609 0.269695 0.257534 O\n0.486638 0.268399 0.229448 O\n0.969392 0.730306 0.757534 O\n",
"nsites": 28,
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"formula_full": "Li4 Mn4 V4 O16",
"formula_reduced": "LiMnVO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 95
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{
"id": "jvasp-51654",
"created_at": "2022-09-04T14:38:17.157679Z",
"updated_at": "2022-09-04T14:38:17.157706Z",
"structure_string": "Bi8 Pb4 S16\n1.0\n4.112157 0.000000 0.000000\n0.000000 11.841581 0.000000\n0.000000 0.000000 14.671629\nBi Pb S\n8 4 16\ndirect\n0.250000 0.397917 0.402018 Bi\n0.750001 0.602083 0.597982 Bi\n0.750001 0.066989 0.391531 Bi\n0.250000 0.897917 0.097982 Bi\n0.750001 0.102083 0.902018 Bi\n0.250000 0.433011 0.891532 Bi\n0.250000 0.933011 0.608469 Bi\n0.750001 0.566989 0.108469 Bi\n0.750001 0.747433 0.847531 Pb\n0.250000 0.752567 0.347531 Pb\n0.250000 0.252567 0.152469 Pb\n0.750001 0.247433 0.652469 Pb\n0.750001 0.262992 0.299933 S\n0.750001 0.517015 0.786428 S\n0.250000 0.663642 0.987240 S\n0.750001 0.017015 0.713572 S\n0.250000 0.482985 0.213572 S\n0.250000 0.982985 0.286428 S\n0.250000 0.163642 0.512760 S\n0.250000 0.237008 0.799933 S\n0.750001 0.762992 0.200067 S\n0.750001 0.555155 0.408889 S\n0.750001 0.336358 0.012760 S\n0.250000 0.444845 0.591111 S\n0.250000 0.737008 0.700067 S\n0.750001 0.836358 0.487240 S\n0.250000 0.944845 0.908889 S\n0.750001 0.055155 0.091111 S\n",
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],
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"density_atomic": 0.03919226088560992,
"volume": 714.4267609802695,
"volume_molar": 15.365637561907352,
"formula_full": "Bi8 Pb4 S16",
"formula_reduced": "Bi2PbS4",
"formula_anonymous": "AB2C4",
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"spacegroup": 62
},
{
"id": "jvasp-44730",
"created_at": "2022-09-04T14:38:12.537490Z",
"updated_at": "2022-09-04T14:38:12.537510Z",
"structure_string": "Li4 Fe5 Co3 O16\n1.0\n5.622854 0.005379 0.033894\n-2.800426 4.857887 0.000283\n-0.039746 -0.023645 9.076609\nLi Fe Co O\n4 5 3 16\ndirect\n0.663554 0.331783 0.105568 Li\n0.997469 0.998741 0.001622 Li\n0.999459 0.999748 0.503673 Li\n0.333363 0.666696 0.607571 Li\n0.668219 0.334125 0.513416 Fe\n0.343579 0.171799 0.788849 Fe\n0.332487 0.666252 0.008291 Fe\n0.170126 0.825241 0.286558 Fe\n0.170127 0.344912 0.286557 Fe\n0.659146 0.829586 0.287926 Co\n0.827697 0.657784 0.788253 Co\n0.827697 0.169934 0.788253 Co\n0.664068 0.832045 0.901750 O\n0.169949 0.834787 0.898402 O\n0.333693 0.666860 0.397866 O\n0.476815 0.519797 0.158580 O\n0.476811 0.957038 0.158578 O\n0.334731 0.167380 0.398357 O\n0.520834 0.042098 0.657459 O\n0.958772 0.479393 0.659101 O\n0.836543 0.172231 0.400179 O\n0.002123 0.001076 0.193334 O\n0.002209 0.001110 0.694543 O\n0.665431 0.332731 0.897166 O\n0.037765 0.518897 0.154244 O\n0.836544 0.664344 0.400183 O\n0.520829 0.478757 0.657463 O\n0.169946 0.335178 0.898406 O\n",
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"elements": [
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],
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"density": 4.951860011067761,
"density_atomic": 0.11286916248122107,
"volume": 248.0748451080124,
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"formula_full": "Li4 Fe5 Co3 O16",
"formula_reduced": "Li4Fe5Co3O16",
"formula_anonymous": "A3B4C5D16",
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{
"id": "jvasp-44135",
"created_at": "2022-09-04T14:38:17.827000Z",
"updated_at": "2022-09-04T14:38:17.827009Z",
"structure_string": "Li4 Mn3 Fe2 Cu3 O16\n1.0\n-5.648288 -0.003003 0.001179\n2.821350 5.091525 0.094542\n-0.001772 -0.379694 -9.227918\nLi Mn Fe Cu O\n4 3 2 3 16\ndirect\n0.661686 0.323339 0.101479 Li\n0.991856 0.983686 0.001883 Li\n0.008787 0.017566 0.512594 Li\n0.344864 0.689718 0.600046 Li\n0.825636 0.651250 0.785461 Mn\n0.663144 0.832006 0.286393 Mn\n0.168880 0.832003 0.286392 Mn\n0.667868 0.335718 0.516561 Fe\n0.323617 0.647206 0.010098 Fe\n0.170992 0.341958 0.288379 Cu\n0.833007 0.171076 0.791366 Cu\n0.338093 0.171077 0.791365 Cu\n0.159713 0.319389 0.923638 O\n0.638285 0.784538 0.909080 O\n0.346576 0.693126 0.393000 O\n0.039903 0.530731 0.156809 O\n0.490865 0.530739 0.156808 O\n0.840364 0.680701 0.395263 O\n0.542900 0.511208 0.641799 O\n0.532549 0.065085 0.642509 O\n0.337558 0.161299 0.404057 O\n0.992882 0.985749 0.190962 O\n0.992800 0.985580 0.703949 O\n0.673053 0.346082 0.888299 O\n0.476074 0.952135 0.159033 O\n0.823745 0.161300 0.404054 O\n0.968326 0.511200 0.641805 O\n0.146273 0.784535 0.909082 O\n",
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"elements": [
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"formula_full": "Li4 Mn3 Fe2 Cu3 O16",
"formula_reduced": "Li4Mn3Fe2Cu3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy_above_hull": 2.6798671455049257,
"spacegroup": 8
},
{
"id": "jvasp-44763",
"created_at": "2022-09-04T14:38:04.785382Z",
"updated_at": "2022-09-04T14:38:04.785406Z",
"structure_string": "Li4 Mn3 Fe1 P4 O16\n1.0\n0.000000 4.733451 0.000152\n6.080743 0.000000 0.000000\n0.000000 -0.011694 -10.418954\nLi Mn Fe P O\n4 3 1 4 16\ndirect\n0.002613 0.249177 0.002352 Li\n0.002613 0.750822 0.002352 Li\n0.498138 0.750849 0.498570 Li\n0.498138 0.249151 0.498570 Li\n0.971081 0.500000 0.718753 Mn\n0.528322 0.500000 0.219152 Mn\n0.474530 0.000000 0.781251 Mn\n0.032142 0.000000 0.281552 Fe\n0.080734 0.500000 0.407704 P\n0.413165 0.500000 0.908903 P\n0.591002 0.000000 0.094225 P\n0.913495 0.000000 0.589077 P\n0.211523 0.703705 0.336458 O\n0.237417 0.000000 0.592386 O\n0.266688 0.000000 0.097016 O\n0.279610 0.297003 0.838693 O\n0.279610 0.702996 0.838693 O\n0.287518 0.500000 0.046672 O\n0.714092 0.000000 0.955823 O\n0.779354 0.202601 0.659513 O\n0.726849 0.202804 0.163778 O\n0.736991 0.500000 0.906392 O\n0.756860 0.500000 0.406938 O\n0.779354 0.797398 0.659513 O\n0.211523 0.296295 0.336458 O\n0.788237 0.000000 0.451013 O\n0.726849 0.797196 0.163778 O\n0.211554 0.500000 0.544412 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-Mn-O-P",
"density": 3.4790722727086094,
"density_atomic": 0.09336828724106933,
"volume": 299.88769021441163,
"volume_molar": 6.449878152365934,
"formula_full": "Li4 Mn3 Fe1 P4 O16",
"formula_reduced": "Li4Mn3Fe(PO4)4",
"formula_anonymous": "AB3C4D4E16",
"energy_above_hull": 3.1031023294334976,
"spacegroup": 6
},
{
"id": "jvasp-87211",
"created_at": "2022-09-04T14:38:17.839324Z",
"updated_at": "2022-09-04T14:38:17.839348Z",
"structure_string": "Pb12 Br8 O8\n1.0\n5.943695 -0.000000 0.000000\n-0.000000 9.911420 0.000000\n0.000000 0.000000 12.317916\nPb Br O\n12 8 8\ndirect\n0.250000 0.077421 0.079299 Pb\n0.749999 0.922579 0.920702 Pb\n0.749999 0.577421 0.420701 Pb\n0.250000 0.422579 0.579299 Pb\n0.250000 0.366103 0.287357 Pb\n0.749999 0.633897 0.712643 Pb\n0.749999 0.866103 0.212643 Pb\n0.250000 0.133897 0.787357 Pb\n0.250000 0.790468 0.556369 Pb\n0.749999 0.209532 0.443631 Pb\n0.749999 0.290468 0.943631 Pb\n0.250000 0.709531 0.056369 Pb\n0.250000 0.693629 0.309971 Br\n0.749999 0.306371 0.690029 Br\n0.749999 0.193629 0.190029 Br\n0.250000 0.806371 0.809972 Br\n0.749999 0.927276 0.629386 Br\n0.749999 0.572724 0.129385 Br\n0.250000 0.072724 0.370615 Br\n0.250000 0.427276 0.870615 Br\n0.996457 0.112330 0.922692 O\n0.996457 0.387670 0.422692 O\n0.496457 0.612330 0.577309 O\n0.003542 0.887670 0.077308 O\n0.503542 0.112330 0.922692 O\n0.003542 0.612330 0.577309 O\n0.503542 0.387670 0.422692 O\n0.496457 0.887670 0.077308 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Pb",
"Br",
"O"
],
"chemical_system": "Br-O-Pb",
"density": 7.445386610074302,
"density_atomic": 0.038585878967064224,
"volume": 725.6540669683844,
"volume_molar": 15.607110479821705,
"formula_full": "Pb12 Br8 O8",
"formula_reduced": "Pb3(BrO)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.708533952857143,
"spacegroup": 62
}
]
}