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=-energy_above_hull&page=28",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=26",
"results": [
{
"id": "mp-1101",
"created_at": "2022-09-04T14:47:40.635226Z",
"structure_string": "Tm1 As1\n1.0\n0.000000 2.875468 2.875468\n2.875468 0.000000 2.875468\n2.875468 2.875468 0.000000\nTm As\n1 1\ndirect\n0.500000 0.500000 0.500000 Tm\n0.000000 0.000000 0.000000 As\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Tm",
"As"
],
"chemical_system": "As-Tm",
"density": 8.515822342257065,
"density_atomic": 0.04206049538040321,
"volume": 47.55055740336901,
"volume_molar": 14.317807494977416,
"formula_full": "Tm1 As1",
"formula_reduced": "TmAs",
"formula_anonymous": "AB",
"energy": -12.13289215,
"energy_per_atom": -6.066446075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.13289215,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021762,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:21.788000Z",
"spacegroup": 225
},
{
"id": "mp-1214483",
"created_at": "2022-09-04T14:47:40.644606Z",
"structure_string": "Ba2 Cu2 Ru10 O22\n1.0\n2.968625 -5.141809 0.000000\n2.968625 5.141809 0.000000\n0.000000 0.000000 14.051720\nBa Cu Ru O\n2 2 10 22\ndirect\n0.333333 0.666667 0.750000 Ba\n0.666667 0.333333 0.250000 Ba\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.750000 Cu\n0.000000 0.000000 0.153014 Ru\n0.000000 0.000000 0.846986 Ru\n0.000000 0.000000 0.653014 Ru\n0.000000 0.000000 0.346986 Ru\n0.500000 0.000000 0.000000 Ru\n0.000000 0.500000 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.000000 0.500000 0.500000 Ru\n0.500000 0.500000 0.500000 Ru\n0.147201 0.294403 0.250000 O\n0.852799 0.705597 0.750000 O\n0.705597 0.852799 0.250000 O\n0.294403 0.147201 0.750000 O\n0.147201 0.852799 0.250000 O\n0.852799 0.147201 0.750000 O\n0.333333 0.666667 0.082448 O\n0.666667 0.333333 0.917552 O\n0.666667 0.333333 0.582448 O\n0.333333 0.666667 0.417552 O\n0.169378 0.338757 0.580287 O\n0.830622 0.661243 0.419713 O\n0.661243 0.830622 0.580287 O\n0.830622 0.661243 0.080287 O\n0.338757 0.169378 0.419713 O\n0.169378 0.338757 0.919713 O\n0.169378 0.830622 0.580287 O\n0.338757 0.169378 0.080287 O\n0.830622 0.169378 0.419713 O\n0.661243 0.830622 0.919713 O\n0.830622 0.169378 0.080287 O\n0.169378 0.830622 0.919713 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ba",
"Cu",
"Ru",
"O"
],
"chemical_system": "Ba-Cu-O-Ru",
"density": 6.830043291620699,
"density_atomic": 0.08392121003854147,
"volume": 428.9737955811971,
"volume_molar": 7.175946053726208,
"formula_full": "Ba2 Cu2 Ru10 O22",
"formula_reduced": "BaCuRu5O11",
"formula_anonymous": "ABC5D11",
"energy": -268.71619789,
"energy_per_atom": -7.464338830277778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.60219789,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4869421,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.750000Z",
"spacegroup": 194
},
{
"id": "mp-1027624",
"created_at": "2022-09-04T14:47:40.748930Z",
"structure_string": "Mo2 W2 Se2 S6\n1.0\n1.610961 -2.790266 0.000000\n1.610961 2.790266 0.000000\n0.000000 0.000000 36.390474\nMo W Se S\n2 2 2 6\ndirect\n0.000000 0.000000 0.093913 Mo\n0.333333 0.666667 0.281792 Mo\n0.000000 0.000000 0.469657 W\n0.333333 0.666667 0.657556 W\n0.000000 0.000000 0.704871 Se\n0.000000 0.000000 0.610238 Se\n0.000000 0.000000 0.324556 S\n0.333333 0.666667 0.051146 S\n0.333333 0.666667 0.426753 S\n0.333333 0.666667 0.136686 S\n0.333333 0.666667 0.512554 S\n0.000000 0.000000 0.239026 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-W",
"density": 4.618278312233404,
"density_atomic": 0.0366803021197349,
"volume": 327.15106764466117,
"volume_molar": 16.417914826170264,
"formula_full": "Mo2 W2 Se2 S6",
"formula_reduced": "MoWSeS3",
"formula_anonymous": "ABCD3",
"energy": -92.57053802,
"energy_per_atom": -7.714211501666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.60853802,
"band_gap": 0.5663,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.69e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.987000Z",
"spacegroup": 156
},
{
"id": "mp-39511",
"created_at": "2022-09-04T14:47:40.423595Z",
"structure_string": "Li2 Ca2 Ta4 O12 F2\n1.0\n-3.676534 3.728825 5.220977\n3.676534 -3.728825 5.220977\n3.676534 3.728825 -5.220977\nLi Ca Ta O F\n2 2 4 12 2\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 Ta\n0.500000 0.000000 0.000000 Ta\n0.500000 0.000000 0.500000 Ta\n0.817994 0.073839 0.139124 O\n0.814944 0.064944 0.750000 O\n0.817994 0.678869 0.744155 O\n0.434715 0.073839 0.755845 O\n0.565285 0.321131 0.639124 O\n0.573837 0.323837 0.250000 O\n0.434715 0.678869 0.360876 O\n0.426163 0.676163 0.750000 O\n0.565285 0.926161 0.244155 O\n0.182006 0.321131 0.255845 O\n0.182006 0.926161 0.860876 O\n0.185056 0.935056 0.250000 O\n0.119607 0.369607 0.750000 F\n0.880393 0.630393 0.250000 F\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"Ca",
"Ta",
"O",
"F"
],
"chemical_system": "Ca-F-Li-O-Ta",
"density": 6.077333360996901,
"density_atomic": 0.07684229394081121,
"volume": 286.3006668820401,
"volume_molar": 7.837013252934163,
"formula_full": "Li2 Ca2 Ta4 O12 F2",
"formula_reduced": "LiCaTa2O6F",
"formula_anonymous": "ABCD2E6",
"energy": -193.22540089,
"energy_per_atom": -8.782972767727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.05740089,
"band_gap": 3.6629,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001729,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.242000Z",
"spacegroup": 74
},
{
"id": "mp-703426",
"created_at": "2022-09-04T14:47:40.502050Z",
"structure_string": "Mg2 H40 C8 Br4 N16 O12\n1.0\n11.848716 0.000000 0.000000\n0.000000 9.899664 0.000000\n0.000000 3.747420 10.120230\nMg H C Br N O\n2 40 8 4 16 12\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.500000 Mg\n0.709760 0.109943 0.065674 H\n0.209760 0.390057 0.934326 H\n0.290240 0.890057 0.934326 H\n0.790240 0.609943 0.065674 H\n0.785270 0.927616 0.576719 H\n0.285270 0.572384 0.423281 H\n0.214730 0.072384 0.423281 H\n0.714730 0.427616 0.576719 H\n0.683501 0.916982 0.924063 H\n0.183501 0.583018 0.075937 H\n0.316499 0.083018 0.075937 H\n0.816499 0.416982 0.924063 H\n0.567103 0.559615 0.077104 H\n0.067103 0.940385 0.922896 H\n0.432897 0.440385 0.922896 H\n0.932897 0.059615 0.077104 H\n0.414366 0.865474 0.000463 H\n0.914366 0.634526 0.999537 H\n0.585634 0.134526 0.999537 H\n0.085634 0.365474 0.000463 H\n0.393373 0.567429 0.979754 H\n0.893373 0.932571 0.020246 H\n0.606627 0.432571 0.020246 H\n0.106627 0.067429 0.979754 H\n0.873053 0.441480 0.452810 H\n0.373053 0.058520 0.547190 H\n0.126947 0.558520 0.547190 H\n0.626947 0.941480 0.452810 H\n0.596871 0.880433 0.503956 H\n0.096871 0.619567 0.496044 H\n0.403129 0.119567 0.496044 H\n0.903129 0.380433 0.503956 H\n0.759237 0.478583 0.733760 H\n0.259237 0.021417 0.266240 H\n0.240763 0.521417 0.266240 H\n0.740763 0.978583 0.733760 H\n0.646527 0.285089 0.640549 H\n0.146527 0.214911 0.359451 H\n0.353473 0.714911 0.359451 H\n0.853473 0.785089 0.640549 H\n0.611600 0.731508 0.290915 C\n0.111600 0.768492 0.709085 C\n0.388400 0.268492 0.709085 C\n0.888400 0.231508 0.290915 C\n0.473076 0.677211 0.709431 C\n0.973076 0.822789 0.290569 C\n0.526924 0.322789 0.290569 C\n0.026924 0.177211 0.709431 C\n0.212407 0.437427 0.160507 Br\n0.712407 0.062573 0.839493 Br\n0.787593 0.562573 0.839493 Br\n0.287593 0.937427 0.160507 Br\n0.590287 0.855057 0.193747 N\n0.090287 0.644943 0.806253 N\n0.409713 0.144943 0.806253 N\n0.909713 0.355057 0.193747 N\n0.647971 0.720742 0.177898 N\n0.147971 0.779258 0.822102 N\n0.352029 0.279258 0.822102 N\n0.852029 0.220742 0.177898 N\n0.461204 0.526752 0.946022 N\n0.961204 0.973248 0.053978 N\n0.538796 0.473248 0.053978 N\n0.038796 0.026752 0.946022 N\n0.168569 0.335348 0.021329 N\n0.668569 0.164652 0.978671 N\n0.831431 0.664652 0.978671 N\n0.331431 0.835348 0.021329 N\n0.600192 0.664730 0.413187 O\n0.100192 0.835270 0.586813 O\n0.399808 0.335270 0.586813 O\n0.899808 0.164730 0.413187 O\n0.483270 0.585885 0.665042 O\n0.983270 0.914115 0.334958 O\n0.516730 0.414115 0.334958 O\n0.016730 0.085885 0.665042 O\n0.644204 0.378796 0.569867 O\n0.144204 0.121204 0.430133 O\n0.355796 0.621204 0.430133 O\n0.855796 0.878796 0.569867 O\n",
"nsites": 82,
"nelements": 6,
"elements": [
"Mg",
"H",
"C",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-H-Mg-N-O",
"density": 1.2879496535168784,
"density_atomic": 0.06907672275975225,
"volume": 1187.085847792674,
"volume_molar": 8.718046426355388,
"formula_full": "Mg2 H40 C8 Br4 N16 O12",
"formula_reduced": "MgH20C4Br2(N4O3)2",
"formula_anonymous": "AB2C4D6E8F20",
"energy": -430.93995408,
"energy_per_atom": -5.255365293658537,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -414.78395408,
"band_gap": 1.5996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0001101,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:21.570000Z",
"spacegroup": 14
},
{
"id": "mp-1192057",
"created_at": "2022-09-04T14:47:40.589354Z",
"structure_string": "Ag4 S4 O14\n1.0\n6.946724 0.000000 0.000000\n0.458056 7.007331 0.000000\n0.411538 3.138529 6.339125\nAg S O\n4 4 14\ndirect\n0.127674 0.797741 0.214737 Ag\n0.872326 0.202259 0.785263 Ag\n0.643234 0.780687 0.581782 Ag\n0.356766 0.219313 0.418218 Ag\n0.139918 0.716812 0.723827 S\n0.860082 0.283188 0.276173 S\n0.359134 0.300566 0.875672 S\n0.640866 0.699434 0.124328 S\n0.981944 0.651008 0.641036 O\n0.018056 0.348992 0.358964 O\n0.290284 0.816996 0.557599 O\n0.709716 0.183004 0.442401 O\n0.083589 0.833434 0.845116 O\n0.916411 0.166566 0.154884 O\n0.238984 0.498973 0.909616 O\n0.761016 0.501027 0.090384 O\n0.370239 0.141100 0.094540 O\n0.629761 0.858900 0.905460 O\n0.236622 0.249185 0.744519 O\n0.763378 0.750815 0.255481 O\n0.543623 0.387273 0.772891 O\n0.456377 0.612727 0.227109 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ag",
"S",
"O"
],
"chemical_system": "Ag-O-S",
"density": 4.217455153325683,
"density_atomic": 0.0712952651472912,
"volume": 308.5758914641735,
"volume_molar": 8.446761152453343,
"formula_full": "Ag4 S4 O14",
"formula_reduced": "Ag2S2O7",
"formula_anonymous": "A2B2C7",
"energy": -128.11472689,
"energy_per_atom": -5.823396676818181,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.49672689,
"band_gap": 2.3016,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006634,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:18.705000Z",
"spacegroup": 2
},
{
"id": "mp-1218470",
"created_at": "2022-09-04T14:47:40.648548Z",
"structure_string": "Sr1 Ca1 Ni8 Sn4\n1.0\n-3.900251 3.900251 3.917071\n3.900251 -3.900251 3.917071\n3.900251 3.900251 -3.917071\nSr Ca Ni Sn\n1 1 8 4\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Ca\n0.947580 0.722581 0.496892 Ni\n0.225689 0.450688 0.503108 Ni\n0.450688 0.947580 0.224999 Ni\n0.722581 0.225689 0.775001 Ni\n0.549312 0.774311 0.496892 Ni\n0.277419 0.052420 0.503108 Ni\n0.052420 0.549312 0.775001 Ni\n0.774311 0.277419 0.224999 Ni\n0.590663 0.409337 0.500000 Sn\n0.909337 0.090663 0.500000 Sn\n0.090663 0.590663 0.181325 Sn\n0.409337 0.909337 0.818675 Sn\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Ni",
"Sn"
],
"chemical_system": "Ca-Ni-Sn-Sr",
"density": 7.469161492304883,
"density_atomic": 0.058738315419265434,
"volume": 238.34527599353274,
"volume_molar": 10.252491439386448,
"formula_full": "Sr1 Ca1 Ni8 Sn4",
"formula_reduced": "SrCa(Ni2Sn)4",
"formula_anonymous": "ABC4D8",
"energy": -70.59421425,
"energy_per_atom": -5.042443874999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.59421425,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035393,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.075000Z",
"spacegroup": 97
},
{
"id": "mp-978016",
"created_at": "2022-09-04T14:47:40.756549Z",
"structure_string": "La2 Sn4 Pd2\n1.0\n2.281417 -9.625645 0.000000\n2.281417 9.625645 0.000000\n0.000000 0.000000 4.693444\nLa Sn Pd\n2 4 2\ndirect\n0.892322 0.107678 0.750000 La\n0.107678 0.892322 0.250000 La\n0.252312 0.747688 0.750000 Sn\n0.747688 0.252312 0.250000 Sn\n0.541257 0.458743 0.750000 Sn\n0.458743 0.541257 0.250000 Sn\n0.676333 0.323667 0.750000 Pd\n0.323667 0.676333 0.250000 Pd\n",
"nsites": 8,
"nelements": 3,
"elements": [
"La",
"Sn",
"Pd"
],
"chemical_system": "La-Pd-Sn",
"density": 7.777520244160627,
"density_atomic": 0.03880912373161852,
"volume": 206.1370943421289,
"volume_molar": 15.517332474821249,
"formula_full": "La2 Sn4 Pd2",
"formula_reduced": "LaSn2Pd",
"formula_anonymous": "ABC2",
"energy": -42.57495822,
"energy_per_atom": -5.3218697775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.57495822,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004325,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:16.734000Z",
"spacegroup": 63
},
{
"id": "mp-720269",
"created_at": "2022-09-04T14:47:40.769740Z",
"structure_string": "Sr40 Fe18 Co2 Mo20 O120\n1.0\n4.889416 -0.003139 -2.815181\n-16.258072 45.959118 -28.185199\n0.029953 0.033829 11.336025\nSr Fe Co Mo O\n40 18 2 20 120\ndirect\n0.250732 0.075073 0.750388 Sr\n0.250768 0.275009 0.750716 Sr\n0.249767 0.174835 0.749405 Sr\n0.249937 0.375019 0.749469 Sr\n0.251570 0.475109 0.750493 Sr\n0.251943 0.574800 0.751155 Sr\n0.249455 0.674634 0.748879 Sr\n0.257052 0.775441 0.756314 Sr\n0.256841 0.876040 0.756449 Sr\n0.250555 0.975017 0.750351 Sr\n0.250357 0.074806 0.248840 Sr\n0.250787 0.174745 0.250559 Sr\n0.250719 0.274961 0.249241 Sr\n0.250719 0.374971 0.248750 Sr\n0.250454 0.474971 0.250286 Sr\n0.250207 0.575102 0.249215 Sr\n0.244567 0.673560 0.245438 Sr\n0.244819 0.774396 0.243522 Sr\n0.246853 0.875585 0.247367 Sr\n0.248740 0.974778 0.248050 Sr\n0.749793 0.024898 0.750785 Sr\n0.749546 0.125029 0.749714 Sr\n0.749281 0.225029 0.751250 Sr\n0.749281 0.325039 0.750759 Sr\n0.749213 0.425255 0.749441 Sr\n0.749643 0.525194 0.751160 Sr\n0.751260 0.625222 0.751950 Sr\n0.753147 0.724415 0.752633 Sr\n0.755181 0.825604 0.756478 Sr\n0.755433 0.926440 0.754562 Sr\n0.748057 0.025200 0.248845 Sr\n0.748430 0.124891 0.249507 Sr\n0.750063 0.224981 0.250531 Sr\n0.749232 0.324991 0.249284 Sr\n0.750233 0.425165 0.250595 Sr\n0.749268 0.524927 0.249612 Sr\n0.749445 0.624983 0.249649 Sr\n0.743159 0.723960 0.243551 Sr\n0.742948 0.824559 0.243686 Sr\n0.750545 0.925366 0.251121 Sr\n0.000539 0.000203 0.502648 Fe\n0.001869 0.100078 0.501130 Fe\n0.999544 0.200108 0.498739 Fe\n0.000000 0.300000 0.500000 Fe\n0.000456 0.399892 0.501261 Fe\n0.998131 0.499922 0.498870 Fe\n-0.000539 0.599797 0.497352 Fe\n0.000000 0.800000 0.500000 Fe\n0.004239 0.999910 0.001385 Fe\n0.998920 0.099671 0.999474 Fe\n0.998547 0.200125 0.999898 Fe\n0.000000 0.300000 0.000000 Fe\n0.001453 0.399875 0.000102 Fe\n0.995761 0.600090 -0.001385 Fe\n0.000000 0.800000 0.000000 Fe\n0.005262 0.900775 0.005187 Fe\n0.001080 0.500329 0.000526 Fe\n0.994738 0.699225 0.994813 Fe\n-0.001274 0.699477 0.498623 Co\n0.001274 0.900523 0.501377 Co\n0.500050 0.049890 0.499802 Mo\n0.498867 0.149871 0.498855 Mo\n0.499880 0.250008 0.499863 Mo\n0.500120 0.349992 0.500137 Mo\n0.501133 0.450129 0.501145 Mo\n0.499950 0.550110 0.500198 Mo\n0.498617 0.649906 0.498645 Mo\n0.499645 0.749432 0.498759 Mo\n0.501383 0.950094 0.501355 Mo\n0.500355 0.850568 0.501241 Mo\n0.500769 0.049995 0.000071 Mo\n0.500024 0.149982 -0.000122 Mo\n0.499192 0.249887 0.999528 Mo\n0.500808 0.350113 0.000472 Mo\n0.499976 0.450018 0.000122 Mo\n0.499231 0.550005 -0.000071 Mo\n0.498925 0.649773 -0.000559 Mo\n0.498541 0.749508 0.998183 Mo\n0.501075 0.950227 0.000559 Mo\n0.501459 0.850492 0.001817 Mo\n0.247750 0.124879 0.749186 O\n0.250052 0.025304 0.750481 O\n0.248933 0.225507 0.753093 O\n0.249737 0.325447 0.753228 O\n0.249099 0.424986 0.749319 O\n0.247444 0.525276 0.750095 O\n0.255785 0.626075 0.757787 O\n0.260169 0.726489 0.761324 O\n0.253769 0.825125 0.753371 O\n0.258948 0.925694 0.759587 O\n0.214225 0.071488 0.499995 O\n0.213066 0.171430 0.500905 O\n0.213605 0.271350 0.499454 O\n0.213617 0.371381 0.498040 O\n0.214087 0.471711 0.500918 O\n0.214613 0.571747 0.501391 O\n0.217989 0.670687 0.500767 O\n0.221350 0.771147 0.501008 O\n0.224286 0.870265 0.499534 O\n0.215493 0.971571 0.499372 O\n0.289532 0.022324 0.499576 O\n0.291381 0.122347 0.500023 O\n0.293673 0.222325 0.504126 O\n0.291380 0.322327 0.503216 O\n0.290421 0.422591 0.500163 O\n0.293172 0.522792 0.502440 O\n0.288904 0.622212 0.502067 O\n0.295473 0.722669 0.500664 O\n0.290687 0.821884 0.499885 O\n0.287897 0.922468 0.499483 O\n0.248962 0.025127 0.250269 O\n0.248302 0.124973 0.248627 O\n0.254844 0.225437 0.253502 O\n0.253163 0.325274 0.252797 O\n0.248490 0.425073 0.249566 O\n0.250793 0.525140 0.250443 O\n0.250949 0.624839 0.249407 O\n0.258305 0.726128 0.259341 O\n0.257523 0.825577 0.257831 O\n0.248970 0.924787 0.249856 O\n0.749207 0.074860 0.749557 O\n0.751510 0.174927 0.750434 O\n0.746837 0.274726 0.747203 O\n0.745156 0.374563 0.746498 O\n0.751698 0.475027 0.751373 O\n0.751038 0.574873 0.749731 O\n0.751030 0.675213 0.750144 O\n0.742477 0.774423 0.742169 O\n0.741695 0.873872 0.740659 O\n0.749051 0.975161 0.750593 O\n0.706828 0.077208 0.497560 O\n0.709579 0.177409 0.499837 O\n0.708620 0.277673 0.496784 O\n0.706327 0.377675 0.495874 O\n0.708619 0.477653 0.499977 O\n0.710468 0.577676 0.500424 O\n0.712103 0.677532 0.500517 O\n0.704527 0.877331 0.499336 O\n0.709313 0.778116 0.500115 O\n0.711096 0.977788 0.497933 O\n0.221384 0.070618 0.998007 O\n0.225156 0.170809 0.001353 O\n0.218296 0.270847 0.998252 O\n0.217773 0.370822 0.997668 O\n0.224975 0.470642 0.000988 O\n0.221245 0.570506 0.998529 O\n0.216666 0.671750 0.003843 O\n0.213111 0.771610 0.000595 O\n0.208638 0.870723 0.995741 O\n0.216215 0.971265 0.001027 O\n0.785387 0.028253 0.498609 O\n0.785913 0.128289 0.499082 O\n0.786383 0.228619 0.501960 O\n0.786395 0.328650 0.500546 O\n0.785775 0.528512 0.500005 O\n0.786934 0.428570 0.499095 O\n0.784507 0.628429 0.500628 O\n0.775714 0.729735 0.500466 O\n0.778650 0.828853 0.498992 O\n0.782011 0.929313 0.499233 O\n0.283872 0.021639 -0.000323 O\n0.282067 0.121567 -0.000025 O\n0.286156 0.221517 0.001787 O\n0.284445 0.321705 0.001374 O\n0.281079 0.421533 -0.000491 O\n0.285022 0.521329 0.000384 O\n0.286387 0.621257 0.999746 O\n0.290804 0.721779 0.004327 O\n0.283588 0.821081 -0.000884 O\n0.285489 0.921060 0.998752 O\n0.752556 0.074724 0.249905 O\n0.750901 0.175014 0.250681 O\n0.750263 0.274554 0.246772 O\n0.751067 0.374493 0.246907 O\n0.752250 0.475121 0.250814 O\n0.749948 0.574696 0.249519 O\n0.741052 0.674306 0.240413 O\n0.739831 0.873511 0.238676 O\n0.746231 0.774875 0.246629 O\n0.744215 0.973925 0.242213 O\n0.714978 0.078671 0.999616 O\n0.715555 0.278295 0.998626 O\n0.718921 0.178467 0.000491 O\n0.713844 0.378483 0.998213 O\n0.717933 0.478433 0.000025 O\n0.716128 0.578361 0.000323 O\n0.716412 0.778919 0.000884 O\n0.714511 0.678940 0.001248 O\n0.709196 0.878221 0.995673 O\n0.713613 0.978743 0.000254 O\n0.778755 0.029494 0.001471 O\n0.775025 0.129358 0.999012 O\n0.782227 0.229178 0.002332 O\n0.781704 0.329153 0.001748 O\n0.774844 0.429192 0.998647 O\n0.778616 0.529382 0.001993 O\n0.783785 0.628735 0.998973 O\n0.791362 0.729277 0.004259 O\n0.786889 0.828390 -0.000595 O\n0.783334 0.928250 0.996157 O\n",
"nsites": 200,
"nelements": 5,
"elements": [
"Sr",
"Fe",
"Co",
"Mo",
"O"
],
"chemical_system": "Co-Fe-Mo-O-Sr",
"density": 5.498580649957593,
"density_atomic": 0.07822079582414534,
"volume": 2556.8648067661775,
"volume_molar": 7.6988998853180615,
"formula_full": "Sr40 Fe18 Co2 Mo20 O120",
"formula_reduced": "Sr20Fe9Co(MoO6)10",
"formula_anonymous": "AB9C10D20E60",
"energy": -1551.92860347,
"energy_per_atom": -7.75964301735,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1361.56460347,
"band_gap": 0.2971000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.7159157,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.957000Z",
"spacegroup": 2
},
{
"id": "mp-1197420",
"created_at": "2022-09-04T14:47:40.807442Z",
"structure_string": "Mg2 Cr2 H44 O30\n1.0\n-6.839433 0.000000 0.000000\n3.193345 6.277560 0.000000\n-0.206726 -0.725822 -17.563404\nMg Cr H O\n2 2 44 30\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.408172 0.679192 0.202446 Cr\n0.591828 0.320808 0.797554 Cr\n0.557117 0.763847 0.047710 H\n0.442883 0.236153 0.952290 H\n0.568822 0.813874 0.960418 H\n0.431178 0.186126 0.039582 H\n0.106962 0.399365 0.067864 H\n0.893038 0.600635 0.932136 H\n0.849036 0.260954 0.074410 H\n0.150964 0.739046 0.925590 H\n0.042370 0.964552 0.155377 H\n0.957630 0.035448 0.844623 H\n0.123402 0.810942 0.109718 H\n0.876598 0.189058 0.890282 H\n0.299891 0.118953 0.384925 H\n0.700109 0.881047 0.615075 H\n0.077467 0.080609 0.344382 H\n0.922533 0.919391 0.655618 H\n0.772570 0.240342 0.523823 H\n0.227430 0.759658 0.476177 H\n0.714689 0.137152 0.440089 H\n0.285311 0.862848 0.559911 H\n0.799696 0.667247 0.400312 H\n0.200304 0.332753 0.599688 H\n0.601326 0.685919 0.440816 H\n0.398674 0.314081 0.559184 H\n0.280404 0.575729 0.363916 H\n0.719596 0.424271 0.636084 H\n0.241367 0.447347 0.438111 H\n0.758633 0.552653 0.561889 H\n0.568018 0.130564 0.156989 H\n0.431982 0.869436 0.843011 H\n0.603458 0.365369 0.145345 H\n0.396542 0.634631 0.854655 H\n0.542713 0.055881 0.317530 H\n0.457287 0.944119 0.682470 H\n0.656951 0.297186 0.344365 H\n0.343049 0.702814 0.655635 H\n0.754076 0.580961 0.270683 H\n0.245924 0.419039 0.729317 H\n0.972823 0.567851 0.293686 H\n0.027177 0.432149 0.706314 H\n0.063823 0.245125 0.244972 H\n0.936177 0.754875 0.755028 H\n0.836753 0.036749 0.241265 H\n0.163247 0.963251 0.758735 H\n0.659784 0.826089 0.005814 O\n0.340216 0.173911 0.994186 O\n0.983009 0.262944 0.051149 O\n0.016991 0.737056 0.948851 O\n0.047159 0.899700 0.104874 O\n0.952841 0.100300 0.895126 O\n0.149493 0.102869 0.395056 O\n0.850507 0.897131 0.604944 O\n0.806095 0.151734 0.485634 O\n0.193905 0.848266 0.514366 O\n0.757748 0.720106 0.448091 O\n0.242252 0.279894 0.551909 O\n0.300682 0.661192 0.116845 O\n0.699318 0.338808 0.883155 O\n0.209116 0.546248 0.264888 O\n0.790884 0.453752 0.735112 O\n0.544209 0.938629 0.230197 O\n0.455791 0.061371 0.769803 O\n0.583206 0.576548 0.198525 O\n0.416794 0.423452 0.801475 O\n0.313494 0.593174 0.419525 O\n0.686506 0.406826 0.580475 O\n0.606918 0.240156 0.118550 O\n0.393082 0.759844 0.881450 O\n0.561358 0.152686 0.362995 O\n0.438642 0.847314 0.637005 O\n0.830594 0.554027 0.313717 O\n0.169406 0.445973 0.686283 O\n0.997328 0.088169 0.247095 O\n0.002672 0.911831 0.752905 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
"Mg",
"Cr",
"H",
"O"
],
"chemical_system": "Cr-H-Mg-O",
"density": 1.490649297731752,
"density_atomic": 0.10343676741796681,
"volume": 754.0838905455926,
"volume_molar": 5.822050427838451,
"formula_full": "Mg2 Cr2 H44 O30",
"formula_reduced": "MgCrH22O15",
"formula_anonymous": "ABC15D22",
"energy": -430.57985242,
"energy_per_atom": -5.520254518205128,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -405.97185242000006,
"band_gap": 3.138,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003186,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:19.341000Z",
"spacegroup": 2
},
{
"id": "mp-1207670",
"created_at": "2022-09-04T14:47:41.020560Z",
"structure_string": "Yb4 Sn4 F28\n1.0\n6.001340 0.000000 0.000000\n0.000000 9.202303 0.000000\n0.000000 5.952897 10.384971\nYb Sn F\n4 4 28\ndirect\n0.247949 0.795751 0.255291 Yb\n0.752051 0.204249 0.744709 Yb\n0.747949 0.204249 0.244709 Yb\n0.252051 0.795751 0.755291 Yb\n0.746148 0.736239 0.040933 Sn\n0.253852 0.263761 0.959067 Sn\n0.246148 0.263761 0.459067 Sn\n0.753852 0.736239 0.540933 Sn\n0.980245 0.746011 0.409766 F\n0.019755 0.253989 0.590234 F\n0.480245 0.253989 0.090234 F\n0.519755 0.746011 0.909766 F\n0.495477 0.716639 0.155893 F\n0.504523 0.283361 0.844107 F\n0.995477 0.283361 0.344107 F\n0.004523 0.716639 0.655893 F\n0.969064 0.725614 0.167590 F\n0.030936 0.274386 0.832410 F\n0.469064 0.274386 0.332410 F\n0.530936 0.725614 0.667590 F\n0.760148 0.490395 0.113710 F\n0.239852 0.509605 0.886290 F\n0.260148 0.509605 0.386290 F\n0.739852 0.490395 0.613710 F\n0.006431 0.249338 0.083696 F\n0.993569 0.750662 0.916304 F\n0.506431 0.750662 0.416304 F\n0.493569 0.249338 0.583696 F\n0.753512 0.983986 0.451939 F\n0.246488 0.016014 0.548061 F\n0.253512 0.016014 0.048061 F\n0.746488 0.983986 0.951939 F\n0.507513 0.995294 0.248912 F\n0.492487 0.004706 0.751088 F\n0.007513 0.004706 0.251088 F\n0.992487 0.995294 0.748912 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Yb",
"Sn",
"F"
],
"chemical_system": "F-Sn-Yb",
"density": 4.919047296847014,
"density_atomic": 0.06277004669035081,
"volume": 573.5219566999942,
"volume_molar": 9.593972089438862,
"formula_full": "Yb4 Sn4 F28",
"formula_reduced": "YbSnF7",
"formula_anonymous": "ABC7",
"energy": -188.05049101,
"energy_per_atom": -5.223624750277778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.11449101,
"band_gap": 1.0354,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9978254,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:17.599000Z",
"spacegroup": 14
},
{
"id": "mp-569141",
"created_at": "2022-09-04T14:47:38.549522Z",
"structure_string": "Lu33 Te12\n1.0\n1.973253 15.316171 0.000000\n-1.973253 15.316171 0.000000\n0.000000 4.711442 20.742163\nLu Te\n33 12\ndirect\n0.745030 0.745030 0.072995 Lu\n0.032020 0.032020 0.165312 Lu\n0.967980 0.967980 0.834688 Lu\n0.172124 0.172124 0.434921 Lu\n0.574198 0.574198 0.037852 Lu\n0.714309 0.714309 0.543948 Lu\n0.393810 0.393810 0.778957 Lu\n0.757427 0.757427 0.345687 Lu\n0.561422 0.561422 0.413708 Lu\n0.536038 0.536038 0.692077 Lu\n0.425802 0.425802 0.962148 Lu\n0.873100 0.873100 0.092201 Lu\n0.130711 0.130711 0.630920 Lu\n0.606190 0.606190 0.221043 Lu\n0.126900 0.126900 0.907799 Lu\n0.827876 0.827876 0.565079 Lu\n0.438578 0.438578 0.586292 Lu\n0.254970 0.254970 0.927005 Lu\n0.968124 0.968124 0.444901 Lu\n0.203893 0.203893 0.218870 Lu\n0.285691 0.285691 0.456052 Lu\n0.869289 0.869289 0.369080 Lu\n0.000000 0.000000 0.000000 Lu\n0.796107 0.796107 0.781130 Lu\n0.463962 0.463962 0.307923 Lu\n0.659130 0.659130 0.745117 Lu\n0.340870 0.340870 0.254883 Lu\n0.543488 0.543488 0.882219 Lu\n0.150881 0.150881 0.096029 Lu\n0.849119 0.849119 0.903971 Lu\n0.456512 0.456512 0.117781 Lu\n0.031876 0.031876 0.555099 Lu\n0.242573 0.242573 0.654313 Lu\n0.784042 0.784042 0.194378 Te\n0.958103 0.958103 0.689232 Te\n0.612635 0.612635 0.527440 Te\n0.215958 0.215958 0.805622 Te\n0.079986 0.079986 0.774610 Te\n0.387365 0.387365 0.472560 Te\n0.041897 0.041897 0.310768 Te\n0.658193 0.658193 0.328288 Te\n0.920014 0.920014 0.225390 Te\n0.678225 0.678225 0.979980 Te\n0.321775 0.321775 0.020020 Te\n0.341807 0.341807 0.671712 Te\n",
"nsites": 45,
"nelements": 2,
"elements": [
"Lu",
"Te"
],
"chemical_system": "Lu-Te",
"density": 9.675176583497787,
"density_atomic": 0.035891821325804166,
"volume": 1253.7675252397285,
"volume_molar": 16.77858781624555,
"formula_full": "Lu33 Te12",
"formula_reduced": "Lu11Te4",
"formula_anonymous": "A4B11",
"energy": -219.89796117,
"energy_per_atom": -4.886621359333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.83396117,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5529023,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:07.651000Z",
"spacegroup": 12
}
]
}