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=is_stable&page=12164",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=12162",
"results": [
{
"id": "mp-647218",
"created_at": "2022-09-04T14:42:49.090779Z",
"structure_string": "Re8 P8 O44\n1.0\n6.400494 0.000000 0.000000\n0.000000 7.925307 0.000000\n0.000000 0.000000 15.493324\nRe P O\n8 8 44\ndirect\n0.250000 0.257758 0.470263 Re\n0.750000 0.051554 0.213553 Re\n0.250000 0.242242 0.970263 Re\n0.750000 0.757758 0.029737 Re\n0.250000 0.948446 0.786447 Re\n0.250000 0.551554 0.286447 Re\n0.750000 0.448446 0.713553 Re\n0.750000 0.742242 0.529737 Re\n0.750000 0.876890 0.738941 P\n0.750000 0.141063 0.433377 P\n0.250000 0.376890 0.761059 P\n0.750000 0.358938 0.933377 P\n0.750000 0.623110 0.238941 P\n0.250000 0.641062 0.066623 P\n0.250000 0.123110 0.261059 P\n0.250000 0.858938 0.566623 P\n0.750000 0.542276 0.965231 O\n0.750000 0.933949 0.109427 O\n0.250000 0.385389 0.559318 O\n0.250000 0.433949 0.390573 O\n0.750000 0.957724 0.465231 O\n0.939349 0.240061 0.467504 O\n0.939349 0.259939 0.967504 O\n0.250000 0.861259 0.665940 O\n0.750000 0.885389 0.940682 O\n0.250000 0.392474 0.860577 O\n0.559115 0.527651 0.277556 O\n0.750000 0.691188 0.768322 O\n0.750000 0.253013 0.666965 O\n0.250000 0.308812 0.231678 O\n0.059115 0.472349 0.722444 O\n0.940885 0.972349 0.777556 O\n0.060651 0.759939 0.532496 O\n0.750000 0.361259 0.834060 O\n0.750000 0.614611 0.440682 O\n0.440885 0.027651 0.222444 O\n0.440885 0.472349 0.722444 O\n0.059115 0.027651 0.222444 O\n0.250000 0.114611 0.059318 O\n0.750000 0.808812 0.268322 O\n0.250000 0.746987 0.333035 O\n0.560651 0.259939 0.967504 O\n0.750000 0.892474 0.639423 O\n0.250000 0.042276 0.534769 O\n0.940885 0.527651 0.277556 O\n0.750000 0.607526 0.139423 O\n0.439349 0.740061 0.032496 O\n0.250000 0.638741 0.165940 O\n0.250000 0.107526 0.360577 O\n0.060651 0.740061 0.032496 O\n0.750000 0.138741 0.334060 O\n0.250000 0.457724 0.034769 O\n0.250000 0.066051 0.890573 O\n0.250000 0.753013 0.833035 O\n0.560651 0.240061 0.467504 O\n0.750000 0.566051 0.609427 O\n0.750000 0.246987 0.166965 O\n0.439349 0.759939 0.532496 O\n0.250000 0.191188 0.731678 O\n0.559115 0.972349 0.777556 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Re",
"P",
"O"
],
"chemical_system": "O-P-Re",
"density": 5.158427715369449,
"density_atomic": 0.07634437748791396,
"volume": 785.9124925014755,
"volume_molar": 7.888126091477217,
"formula_full": "Re8 P8 O44",
"formula_reduced": "Re2P2O11",
"formula_anonymous": "A2B2C11",
"energy": -498.91315032000006,
"energy_per_atom": -8.315219172,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -468.68515032,
"band_gap": 0.4289999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027205,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.406000Z",
"spacegroup": 62
},
{
"id": "mp-1263350",
"created_at": "2022-09-04T14:42:49.097769Z",
"structure_string": "Mg6 Si8 W4 O28\n1.0\n3.831695 8.730362 0.000000\n-3.831695 8.730362 0.000000\n0.000000 5.617228 8.398776\nMg Si W O\n6 8 4 28\ndirect\n0.069157 0.283749 0.102792 Mg\n0.716251 0.930843 0.397208 Mg\n0.283749 0.069157 0.602792 Mg\n0.378716 0.621284 0.750000 Mg\n0.930843 0.716251 0.897208 Mg\n0.621284 0.378716 0.250000 Mg\n0.533606 0.087632 0.713680 Si\n0.087632 0.533606 0.213680 Si\n0.511975 0.246189 0.100886 Si\n0.246189 0.511975 0.600886 Si\n0.912368 0.466394 0.786320 Si\n0.488025 0.753811 0.899114 Si\n0.753811 0.488025 0.399114 Si\n0.466394 0.912368 0.286320 Si\n0.806244 0.193756 0.750000 W\n0.193756 0.806244 0.250000 W\n0.000000 0.000000 0.000000 W\n0.000000 0.000000 0.500000 W\n0.837428 0.306992 0.334069 O\n0.915462 0.920226 0.411184 O\n0.477404 0.627952 0.084930 O\n0.920226 0.915462 0.911184 O\n0.255061 0.969995 0.297373 O\n0.064854 0.509597 0.620490 O\n0.627952 0.477404 0.584930 O\n0.030005 0.744939 0.202627 O\n0.935146 0.490403 0.379510 O\n0.629559 0.684366 0.267936 O\n0.084538 0.079774 0.588816 O\n0.744939 0.030005 0.702627 O\n0.490403 0.935146 0.879510 O\n0.306992 0.837428 0.834069 O\n0.684366 0.629559 0.767936 O\n0.969995 0.255061 0.797373 O\n0.920110 0.494396 0.928093 O\n0.370441 0.315634 0.732064 O\n0.505604 0.079890 0.571907 O\n0.315634 0.370441 0.232064 O\n0.509597 0.064854 0.120490 O\n0.079774 0.084538 0.088816 O\n0.494396 0.920110 0.428093 O\n0.522596 0.372048 0.915070 O\n0.079890 0.505604 0.071907 O\n0.372048 0.522596 0.415070 O\n0.693008 0.162572 0.165931 O\n0.162572 0.693008 0.665931 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Mg",
"Si",
"W",
"O"
],
"chemical_system": "Mg-O-Si-W",
"density": 4.591885218050638,
"density_atomic": 0.08186318799020553,
"volume": 561.9131276136429,
"volume_molar": 7.356347716046089,
"formula_full": "Mg6 Si8 W4 O28",
"formula_reduced": "Mg3Si4(WO7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -368.48463407,
"energy_per_atom": -8.01053552326087,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.49663407,
"band_gap": 0.7106999999999992,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.999123,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.625000Z",
"spacegroup": 15
},
{
"id": "mp-1191500",
"created_at": "2022-09-04T14:42:49.114542Z",
"structure_string": "Rb2 Mg2 Br6 O12\n1.0\n-5.634438 -3.729123 -2.162719\n-5.634438 3.729123 -2.162719\n-5.802607 0.000000 -13.192224\nRb Mg Br O\n2 2 6 12\ndirect\n0.690360 0.309640 0.750000 Rb\n0.309640 0.690360 0.250000 Rb\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Br\n0.500000 0.500000 0.500000 Br\n0.537022 0.891963 0.717771 Br\n0.108037 0.462977 0.782229 Br\n0.462977 0.108037 0.282229 Br\n0.891963 0.537022 0.217771 Br\n0.349825 0.831175 0.928555 O\n0.168825 0.650175 0.571445 O\n0.650175 0.168825 0.071445 O\n0.831175 0.349825 0.428555 O\n0.124066 0.305326 0.931158 O\n0.694674 0.875934 0.568842 O\n0.875934 0.694674 0.068842 O\n0.305326 0.124066 0.431158 O\n0.219631 0.056638 0.301092 O\n0.943362 0.780369 0.198908 O\n0.780369 0.943362 0.698908 O\n0.056638 0.219631 0.801092 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Rb",
"Mg",
"Br",
"O"
],
"chemical_system": "Br-Mg-O-Rb",
"density": 3.21080778470843,
"density_atomic": 0.047745067768179744,
"volume": 460.7805796154332,
"volume_molar": 12.613115954175115,
"formula_full": "Rb2 Mg2 Br6 O12",
"formula_reduced": "RbMg(BrO2)3",
"formula_anonymous": "ABC3D6",
"energy": -93.31612907,
"energy_per_atom": -4.241642230454546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.07212907,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004021,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.566000Z",
"spacegroup": 15
},
{
"id": "mp-1103001",
"created_at": "2022-09-04T14:42:49.116635Z",
"structure_string": "Ta8 Ni2 P2\n1.0\n0.000000 0.000000 4.972788\n6.158847 0.000000 0.000000\n0.000000 6.158847 0.000000\nTa Ni P\n8 2 2\ndirect\n0.500000 0.662213 0.162603 Ta\n0.500000 0.337787 0.837397 Ta\n0.500000 0.837397 0.662213 Ta\n0.500000 0.162603 0.337787 Ta\n0.000000 0.337787 0.162603 Ta\n0.000000 0.662213 0.837397 Ta\n0.000000 0.162603 0.662213 Ta\n0.000000 0.837397 0.337787 Ta\n0.250000 0.000000 0.000000 Ni\n0.750000 0.000000 0.000000 Ni\n0.250000 0.500000 0.500000 P\n0.750000 0.500000 0.500000 P\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ta",
"Ni",
"P"
],
"chemical_system": "Ni-P-Ta",
"density": 14.322400584453266,
"density_atomic": 0.06361836017910288,
"volume": 188.62479268904065,
"volume_molar": 9.466042103326847,
"formula_full": "Ta8 Ni2 P2",
"formula_reduced": "Ta4NiP",
"formula_anonymous": "ABC4",
"energy": -122.70393583,
"energy_per_atom": -10.225327985833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.70393583,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004321,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.575000Z",
"spacegroup": 124
},
{
"id": "mp-1199144",
"created_at": "2022-09-04T14:42:49.117930Z",
"structure_string": "Pr8 Er8 S24\n1.0\n3.975539 0.000000 0.000000\n0.000000 11.050400 0.000000\n0.000000 4.302913 21.153903\nPr Er S\n8 8 24\ndirect\n0.250000 0.303169 0.765023 Pr\n0.750000 0.696831 0.234977 Pr\n0.250000 0.907829 0.863088 Pr\n0.750000 0.092171 0.136912 Pr\n0.250000 0.692414 0.731121 Pr\n0.750000 0.307586 0.268879 Pr\n0.250000 0.799135 0.535173 Pr\n0.750000 0.200865 0.464827 Pr\n0.250000 0.552167 0.417061 Er\n0.750000 0.447833 0.582939 Er\n0.250000 0.970973 0.351417 Er\n0.750000 0.029027 0.648583 Er\n0.250000 0.821131 0.046852 Er\n0.750000 0.178869 0.953148 Er\n0.250000 0.476706 0.088781 Er\n0.750000 0.523294 0.911219 Er\n0.250000 0.085074 0.037123 S\n0.750000 0.914926 0.962877 S\n0.250000 0.204657 0.367192 S\n0.750000 0.795343 0.632808 S\n0.250000 0.745793 0.324245 S\n0.750000 0.254207 0.675755 S\n0.250000 0.636317 0.963716 S\n0.750000 0.363683 0.036284 S\n0.250000 0.505030 0.221648 S\n0.750000 0.494970 0.778352 S\n0.250000 0.252307 0.175123 S\n0.750000 0.747693 0.824877 S\n0.250000 0.876009 0.164168 S\n0.750000 0.123991 0.835832 S\n0.250000 0.355651 0.515006 S\n0.750000 0.644349 0.484994 S\n0.250000 0.057586 0.555522 S\n0.750000 0.942414 0.444478 S\n0.250000 0.961841 0.728512 S\n0.750000 0.038159 0.271488 S\n0.250000 0.547589 0.633321 S\n0.750000 0.452411 0.366679 S\n0.250000 0.341407 0.900046 S\n0.750000 0.658593 0.099954 S\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Pr",
"Er",
"S"
],
"chemical_system": "Er-Pr-S",
"density": 5.78022200300853,
"density_atomic": 0.043042299558076126,
"volume": 929.3183777513742,
"volume_molar": 13.991215204184071,
"formula_full": "Pr8 Er8 S24",
"formula_reduced": "PrErS3",
"formula_anonymous": "ABC3",
"energy": -268.99174018,
"energy_per_atom": -6.724793504500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.91974018,
"band_gap": 0.6393,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002875,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.389000Z",
"spacegroup": 11
},
{
"id": "mp-1227224",
"created_at": "2022-09-04T14:42:49.100978Z",
"structure_string": "Ca4 La4 Nb4 Co4 O24\n1.0\n5.567872 -0.001072 -0.008902\n-0.003143 11.489772 0.001377\n-0.032635 0.000373 7.982530\nCa La Nb Co O\n4 4 4 4 24\ndirect\n0.485442 0.277334 0.252520 Ca\n0.485542 0.777326 0.252520 Ca\n0.985322 0.472719 0.752632 Ca\n0.985398 0.972755 0.752664 Ca\n0.511841 0.223936 0.747488 La\n0.512298 0.723806 0.747385 La\n0.011898 0.026076 0.247472 La\n0.011891 0.526016 0.247515 La\n0.999813 0.252573 0.498545 Nb\n0.000343 0.752644 0.498495 Nb\n0.499753 0.497382 0.998431 Nb\n0.499747 0.997438 0.998531 Nb\n0.000609 0.749583 0.000241 Co\n0.500806 0.500416 0.500112 Co\n0.000549 0.249555 0.000194 Co\n0.501034 0.000503 0.500203 Co\n0.292942 0.153435 0.452882 O\n0.293370 0.653427 0.452673 O\n0.793458 0.096474 0.952636 O\n0.793222 0.596230 0.952548 O\n0.709103 0.350799 0.547010 O\n0.709716 0.850841 0.547091 O\n0.208412 0.399387 0.047019 O\n0.208812 0.899482 0.047214 O\n0.196965 0.394759 0.446740 O\n0.197354 0.894716 0.446714 O\n0.696085 0.354942 0.947160 O\n0.696245 0.855081 0.947001 O\n0.808442 0.107236 0.554731 O\n0.808720 0.607111 0.554467 O\n0.309011 0.143065 0.054528 O\n0.308820 0.642881 0.054347 O\n0.593362 0.482093 0.243248 O\n0.593789 0.982081 0.243106 O\n0.093378 0.268049 0.743318 O\n0.093684 0.767892 0.743327 O\n0.400514 0.015278 0.756917 O\n0.400731 0.515063 0.756721 O\n0.900682 0.234846 0.256841 O\n0.900896 0.734770 0.256812 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ca",
"La",
"Nb",
"Co",
"O"
],
"chemical_system": "Ca-Co-La-Nb-O",
"density": 5.55155870607807,
"density_atomic": 0.07832883053619799,
"volume": 510.66765233415373,
"volume_molar": 7.688281209837541,
"formula_full": "Ca4 La4 Nb4 Co4 O24",
"formula_reduced": "CaLaNbCoO6",
"formula_anonymous": "ABCDE6",
"energy": -337.59410778000006,
"energy_per_atom": -8.4398526945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.55410778,
"band_gap": 0.7432999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.27e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.725000Z",
"spacegroup": 7
},
{
"id": "mp-1223154",
"created_at": "2022-09-04T14:42:49.101670Z",
"structure_string": "La4 S7\n1.0\n-2.884312 2.884312 8.053597\n2.884312 -2.884312 8.053597\n2.884312 2.884312 -8.053597\nLa S\n4 7\ndirect\n0.109065 0.619966 0.000000 La\n0.619966 0.109065 0.000000 La\n0.380034 0.380034 0.489099 La\n0.890935 0.890935 0.510901 La\n0.438040 0.923063 0.000000 S\n0.923063 0.438040 0.000000 S\n0.076937 0.076937 0.514976 S\n0.561960 0.561960 0.485024 S\n0.500000 0.000000 0.500000 S\n0.000000 0.500000 0.500000 S\n0.000000 0.000000 0.000000 S\n",
"nsites": 11,
"nelements": 2,
"elements": [
"La",
"S"
],
"chemical_system": "La-S",
"density": 4.833393404253677,
"density_atomic": 0.04104481725291374,
"volume": 267.9997314208804,
"volume_molar": 14.672110056897605,
"formula_full": "La4 S7",
"formula_reduced": "La4S7",
"formula_anonymous": "A4B7",
"energy": -73.48597226,
"energy_per_atom": -6.680542932727272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.96497226,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2050775,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.583000Z",
"spacegroup": 121
},
{
"id": "mp-799423",
"created_at": "2022-09-04T14:42:49.103664Z",
"structure_string": "Li14 Mn2 O6 F6\n1.0\n5.477357 0.000000 0.000000\n-2.218001 5.651655 0.000000\n-0.231834 -3.076443 9.656327\nLi Mn O F\n14 2 6 6\ndirect\n0.002067 0.124426 0.775123 Li\n0.488025 0.127222 0.253639 Li\n0.509342 0.444898 0.603435 Li\n0.999585 0.587093 0.880006 Li\n0.044110 0.219169 0.554682 Li\n0.520386 0.269823 0.048549 Li\n0.928465 0.292176 0.333576 Li\n0.474955 0.798714 0.944237 Li\n0.953509 0.728773 0.461260 Li\n0.981781 0.398602 0.109999 Li\n0.501873 0.605661 0.382465 Li\n0.484593 0.882647 0.722991 Li\n0.042799 0.843421 0.259353 Li\n0.563168 0.686975 0.184730 Li\n0.028057 0.897237 0.044581 Mn\n0.536728 0.065276 0.482797 Mn\n0.324862 0.881862 0.191542 O\n0.142691 0.793571 0.957482 O\n0.662169 0.863762 0.441310 O\n0.704575 0.517987 0.124661 O\n0.345278 0.189356 0.534560 O\n0.803306 0.498584 0.374770 O\n0.174098 0.456647 0.617105 F\n0.820854 0.876368 0.704147 F\n0.319480 0.531038 0.882398 F\n0.822997 0.160924 0.050941 F\n0.154614 0.127974 0.292933 F\n0.665636 0.129818 0.786730 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 2.3166740583977554,
"density_atomic": 0.09366975325428217,
"volume": 298.9225339794515,
"volume_molar": 6.429119914143357,
"formula_full": "Li14 Mn2 O6 F6",
"formula_reduced": "Li7Mn(OF)3",
"formula_anonymous": "AB3C3D7",
"energy": -108.92830441,
"energy_per_atom": -3.8902965860714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.69830441,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9684379,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.053000Z",
"spacegroup": 1
},
{
"id": "mp-1196680",
"created_at": "2022-09-04T14:42:49.110113Z",
"structure_string": "Zn4 B12 O36\n1.0\n7.058623 0.000000 0.000000\n0.000000 8.655688 0.000000\n0.000000 0.000000 8.961442\nZn B O\n4 12 36\ndirect\n0.250000 0.962974 0.223656 Zn\n0.250000 0.462974 0.276344 Zn\n0.750000 0.037026 0.776344 Zn\n0.750000 0.537026 0.723656 Zn\n0.433078 0.252816 0.079458 B\n0.066922 0.752816 0.420542 B\n0.933078 0.747184 0.920542 B\n0.566922 0.247184 0.579458 B\n0.566922 0.747184 0.920542 B\n0.933078 0.247184 0.579458 B\n0.066922 0.252816 0.079458 B\n0.433078 0.752816 0.420542 B\n0.250000 0.298881 0.852467 B\n0.250000 0.798881 0.647533 B\n0.750000 0.701119 0.147533 B\n0.750000 0.201119 0.352467 B\n0.465375 0.387008 0.161855 O\n0.034625 0.887008 0.338145 O\n0.965375 0.612992 0.838145 O\n0.534625 0.112992 0.661855 O\n0.534625 0.612992 0.838145 O\n0.965375 0.112992 0.661855 O\n0.034625 0.387008 0.161855 O\n0.465375 0.887008 0.338145 O\n0.250000 0.164257 0.118542 O\n0.250000 0.664257 0.381458 O\n0.750000 0.835743 0.881458 O\n0.750000 0.335743 0.618542 O\n0.583005 0.126540 0.109165 O\n0.916995 0.626540 0.390835 O\n0.083005 0.873460 0.890835 O\n0.416995 0.373460 0.609165 O\n0.416995 0.873460 0.890835 O\n0.083005 0.373460 0.609165 O\n0.916995 0.126540 0.109165 O\n0.583005 0.626540 0.390835 O\n0.419572 0.286971 0.916339 O\n0.080428 0.786971 0.583661 O\n0.919572 0.713029 0.083661 O\n0.580428 0.213029 0.416339 O\n0.580428 0.713029 0.083661 O\n0.919572 0.213029 0.416339 O\n0.080428 0.286971 0.916339 O\n0.419572 0.786971 0.583661 O\n0.250000 0.304264 0.679540 O\n0.250000 0.804264 0.820460 O\n0.750000 0.695736 0.320460 O\n0.750000 0.195736 0.179540 O\n0.250000 0.742042 0.138459 O\n0.250000 0.242042 0.361541 O\n0.750000 0.257958 0.861541 O\n0.750000 0.757958 0.638459 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Zn",
"B",
"O"
],
"chemical_system": "B-O-Zn",
"density": 2.9338076615926165,
"density_atomic": 0.09497381090818195,
"volume": 547.5193582604804,
"volume_molar": 6.3408435466720805,
"formula_full": "Zn4 B12 O36",
"formula_reduced": "Zn(BO3)3",
"formula_anonymous": "AB3C9",
"energy": -317.69839344,
"energy_per_atom": -6.10958448923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -317.69839344,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9998254,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.724000Z",
"spacegroup": 62
},
{
"id": "mp-1222202",
"created_at": "2022-09-04T14:42:49.133274Z",
"structure_string": "Mg2 Fe2 Si4 O8\n1.0\n2.908016 0.000000 0.000000\n0.000000 8.751995 0.000000\n0.000000 0.000000 9.587903\nMg Fe Si O\n2 2 4 8\ndirect\n0.500000 0.158934 0.171393 Mg\n0.500000 0.658934 0.828607 Mg\n0.000000 0.645343 0.319963 Fe\n0.000000 0.145343 0.680037 Fe\n0.000000 0.483757 0.100835 Si\n0.000000 0.983757 0.899165 Si\n0.500000 0.984650 0.396816 Si\n0.500000 0.484650 0.603184 Si\n0.000000 0.798351 0.868324 O\n0.000000 0.298351 0.131676 O\n0.500000 0.299624 0.633370 O\n0.500000 0.799624 0.366630 O\n0.000000 0.509633 0.497517 O\n0.000000 0.009633 0.502483 O\n0.500000 0.510099 0.996302 O\n0.500000 0.010099 0.003698 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Mg-O-Si",
"density": 2.7262952393707556,
"density_atomic": 0.06556808480283845,
"volume": 244.02115828320427,
"volume_molar": 9.184561022498102,
"formula_full": "Mg2 Fe2 Si4 O8",
"formula_reduced": "MgFe(SiO2)2",
"formula_anonymous": "ABC2D4",
"energy": -114.96137633,
"energy_per_atom": -7.185086020625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.95337633,
"band_gap": 1.7073000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999753,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.883000Z",
"spacegroup": 26
},
{
"id": "mp-555850",
"created_at": "2022-09-04T14:42:49.135254Z",
"structure_string": "Lu2 S2 F2\n1.0\n8.325980 -1.984611 0.000000\n8.325980 1.984611 0.000000\n7.852921 0.000000 3.404740\nLu S F\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Lu\n0.390789 0.390789 0.390789 S\n0.609211 0.609211 0.609211 S\n0.167365 0.167365 0.167365 F\n0.832635 0.832635 0.832635 F\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Lu",
"S",
"F"
],
"chemical_system": "F-Lu-S",
"density": 6.671465533910488,
"density_atomic": 0.05332446958345511,
"volume": 112.51870008026502,
"volume_molar": 11.293390833592989,
"formula_full": "Lu2 S2 F2",
"formula_reduced": "LuSF",
"formula_anonymous": "ABC",
"energy": -40.78100512,
"energy_per_atom": -6.7968341866666675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.85100512,
"band_gap": 2.6141,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036099,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.420000Z",
"spacegroup": 166
},
{
"id": "mp-777650",
"created_at": "2022-09-04T14:42:49.158340Z",
"structure_string": "Li4 Nb4 Ni4 O16\n1.0\n6.063720 0.000000 -0.000003\n0.000000 6.063760 0.000002\n-0.000006 0.000001 8.597723\nLi Nb Ni O\n4 4 4 16\ndirect\n0.000000 0.234502 0.000000 Li\n0.000000 0.765498 0.500000 Li\n0.234502 0.000000 0.250000 Li\n0.765498 0.000000 0.750000 Li\n0.254671 0.254671 0.624999 Nb\n0.254671 0.745328 0.874999 Nb\n0.745329 0.254671 0.375000 Nb\n0.745329 0.745329 0.125000 Nb\n0.243566 0.500000 0.249998 Ni\n0.499999 0.243572 0.000000 Ni\n0.500004 0.756429 0.500000 Ni\n0.756432 0.499998 0.750000 Ni\n0.002133 0.257112 0.254116 O\n0.002131 0.742888 0.245885 O\n0.257113 0.002129 0.995885 O\n0.257113 0.997870 0.504116 O\n0.257494 0.493742 0.007261 O\n0.257493 0.506258 0.492739 O\n0.493742 0.257494 0.242739 O\n0.493741 0.742508 0.257261 O\n0.506257 0.257494 0.757262 O\n0.506258 0.742508 0.742739 O\n0.742507 0.506257 0.507262 O\n0.742505 0.493745 0.992739 O\n0.742886 0.002130 0.004116 O\n0.742889 0.997868 0.495884 O\n0.997869 0.257112 0.745884 O\n0.997868 0.742887 0.754115 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Nb",
"Ni",
"O"
],
"chemical_system": "Li-Nb-Ni-O",
"density": 4.675729938772902,
"density_atomic": 0.08857138575259314,
"volume": 316.12918508707236,
"volume_molar": 6.799194467637295,
"formula_full": "Li4 Nb4 Ni4 O16",
"formula_reduced": "LiNbNiO4",
"formula_anonymous": "ABCD4",
"energy": -217.54701815,
"energy_per_atom": -7.7695363625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.39101815,
"band_gap": 2.977,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9998633,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.415000Z",
"spacegroup": 95
}
]
}