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_theoretical&page=5",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=3",
"results": [
{
"id": "mp-1227803",
"created_at": "2022-09-04T14:41:34.473323Z",
"structure_string": "Ba4 Sn8 Bi4\n1.0\n3.655367 6.335859 0.000000\n-3.655367 6.335859 0.000000\n0.000000 4.226205 11.477497\nBa Sn Bi\n4 8 4\ndirect\n0.786457 0.786457 0.640363 Ba\n0.214415 0.214415 0.359299 Ba\n0.371094 0.371094 0.888066 Ba\n0.629075 0.629075 0.113068 Ba\n0.097588 0.097588 0.123297 Sn\n0.683005 0.096112 0.123406 Sn\n0.096112 0.683005 0.123406 Sn\n0.904553 0.904553 0.872243 Sn\n0.316629 0.902786 0.875199 Sn\n0.902786 0.316629 0.875199 Sn\n0.786388 0.296433 0.625669 Sn\n0.296433 0.786388 0.625669 Sn\n0.296920 0.296920 0.623451 Bi\n0.210113 0.706700 0.375668 Bi\n0.706700 0.210113 0.375668 Bi\n0.701735 0.701735 0.380327 Bi\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ba",
"Sn",
"Bi"
],
"chemical_system": "Ba-Bi-Sn",
"density": 7.292987918144554,
"density_atomic": 0.03009582885382696,
"volume": 531.6351338157432,
"volume_molar": 20.00988505499901,
"formula_full": "Ba4 Sn8 Bi4",
"formula_reduced": "BaSn2Bi",
"formula_anonymous": "ABC2",
"energy": -62.64758765,
"energy_per_atom": -3.915474228125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.64758765,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0082659,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.677000Z",
"spacegroup": 8
},
{
"id": "mp-605824",
"created_at": "2022-09-04T14:41:34.418252Z",
"structure_string": "Cs4 C1 O4\n1.0\n6.240181 0.000000 0.000000\n0.000000 6.240181 0.000000\n0.000000 0.000000 6.240181\nCs C O\n4 1 4\ndirect\n0.770811 0.229189 0.229189 Cs\n0.229189 0.770811 0.229189 Cs\n0.770811 0.770811 0.770811 Cs\n0.229189 0.229189 0.770811 Cs\n0.500000 0.500000 0.500000 C\n0.366449 0.366449 0.366449 O\n0.633551 0.633551 0.366449 O\n0.366449 0.633551 0.633551 O\n0.633551 0.366449 0.633551 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Cs",
"C",
"O"
],
"chemical_system": "C-Cs-O",
"density": 4.1523774288227004,
"density_atomic": 0.03703829180746954,
"volume": 242.99176773009182,
"volume_molar": 16.259229208798203,
"formula_full": "Cs4 C1 O4",
"formula_reduced": "Cs4CO4",
"formula_anonymous": "AB4C4",
"energy": -46.35412111,
"energy_per_atom": -5.150457901111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.60612110999999,
"band_gap": 1.7003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008973,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.327000Z",
"spacegroup": 215
},
{
"id": "mp-1147658",
"created_at": "2022-09-04T14:41:34.491386Z",
"structure_string": "Cu6 Sn1 O8\n1.0\n0.000000 4.623574 4.623574\n4.623574 0.000000 4.623574\n4.623574 4.623574 0.000000\nCu Sn O\n6 1 8\ndirect\n0.500000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Sn\n0.359674 0.359674 0.359674 O\n0.920978 0.359674 0.359674 O\n0.359674 0.359674 0.920978 O\n0.079022 0.640326 0.640326 O\n0.359674 0.920978 0.359674 O\n0.640326 0.079022 0.640326 O\n0.640326 0.640326 0.640326 O\n0.640326 0.640326 0.079022 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Cu",
"Sn",
"O"
],
"chemical_system": "Cu-O-Sn",
"density": 5.275119538472801,
"density_atomic": 0.07588008780554485,
"volume": 197.68031948565948,
"volume_molar": 7.9363913961627475,
"formula_full": "Cu6 Sn1 O8",
"formula_reduced": "Cu6SnO8",
"formula_anonymous": "AB6C8",
"energy": -85.61507265,
"energy_per_atom": -5.70767151,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.11907265,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4771048,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.873000Z",
"spacegroup": 225
},
{
"id": "mp-1400159",
"created_at": "2022-09-04T14:41:34.421374Z",
"structure_string": "Al2 Bi3 O9\n1.0\n3.637476 0.000000 0.000000\n0.000000 3.637476 0.000000\n0.000000 0.000000 12.668513\nAl Bi O\n2 3 9\ndirect\n0.500000 0.500000 0.666442 Al\n0.500000 0.500000 0.333558 Al\n0.000000 0.000000 0.869185 Bi\n0.000000 0.000000 0.500000 Bi\n0.000000 0.000000 0.130815 Bi\n0.500000 0.000000 0.649928 O\n0.500000 0.000000 0.350072 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.649928 O\n0.000000 0.500000 0.350072 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.815032 O\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.184968 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Al",
"Bi",
"O"
],
"chemical_system": "Al-Bi-O",
"density": 8.17191603047054,
"density_atomic": 0.08352223768060321,
"volume": 167.62003017133353,
"volume_molar": 7.21022439919441,
"formula_full": "Al2 Bi3 O9",
"formula_reduced": "Al2(BiO3)3",
"formula_anonymous": "A2B3C9",
"energy": -89.7523975,
"energy_per_atom": -6.410885535714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.5693975,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.5228667,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.551000Z",
"spacegroup": 123
},
{
"id": "mp-1262925",
"created_at": "2022-09-04T14:41:34.433061Z",
"structure_string": "Mg8 Si12\n1.0\n5.081813 0.434142 1.299387\n-1.477009 3.236206 -0.006242\n-1.477929 -0.621007 20.299633\nMg Si\n8 12\ndirect\n0.113325 0.354431 0.813126 Mg\n0.886635 0.245468 0.186900 Mg\n0.757004 0.680457 0.942880 Mg\n0.242991 0.919743 0.057104 Mg\n0.452806 0.529863 0.284561 Mg\n0.547188 0.070287 0.715438 Mg\n0.147026 0.375268 0.426307 Mg\n0.853046 0.224378 0.573678 Mg\n0.190107 0.398252 0.948963 Si\n0.810001 0.201803 0.050983 Si\n0.440705 0.020593 0.875718 Si\n0.559652 0.579643 0.124189 Si\n0.981514 0.793019 0.313481 Si\n0.018305 0.807236 0.686592 Si\n0.658025 0.626422 0.465435 Si\n0.341760 0.972604 0.534672 Si\n0.665281 0.137490 0.372224 Si\n0.334708 0.462849 0.627825 Si\n0.706281 0.649107 0.801878 Si\n0.293681 0.951008 0.198139 Si\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.4912259735084095,
"density_atomic": 0.05645709596708057,
"volume": 354.25130636655047,
"volume_molar": 10.666756156766256,
"formula_full": "Mg8 Si12",
"formula_reduced": "Mg2Si3",
"formula_anonymous": "A2B3",
"energy": -74.2817082,
"energy_per_atom": -3.71408541,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.1337082,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010225,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.861000Z",
"spacegroup": 12
},
{
"id": "mp-757550",
"created_at": "2022-09-04T14:41:34.718539Z",
"structure_string": "Li6 V6 P16 O58\n1.0\n9.721030 0.000000 0.000000\n4.825347 8.457859 0.000000\n0.141631 0.006513 14.361965\nLi V P O\n6 6 16 58\ndirect\n0.231461 0.676332 0.053819 Li\n0.678529 0.092143 0.055847 Li\n0.672056 0.229179 0.561978 Li\n0.914274 0.320170 0.443773 Li\n0.019888 0.036333 0.994149 Li\n0.049616 0.924648 0.503437 Li\n0.433753 0.567502 0.252009 V\n0.563360 0.438637 0.752967 V\n0.433934 0.002234 0.748841 V\n0.559726 0.997453 0.253150 V\n0.003256 0.436595 0.245245 V\n0.999192 0.564912 0.748067 V\n0.083283 0.219745 0.835062 P\n0.215411 0.084547 0.341570 P\n0.081840 0.693883 0.342974 P\n0.338739 0.334121 0.132907 P\n0.335706 0.332638 0.632233 P\n0.220508 0.688586 0.842079 P\n0.308784 0.778773 0.663073 P\n0.688152 0.087474 0.843908 P\n0.302543 0.917344 0.157419 P\n0.681133 0.227589 0.342242 P\n0.777734 0.308775 0.162612 P\n0.669780 0.661553 0.365986 P\n0.665705 0.670161 0.865610 P\n0.910796 0.312827 0.655477 P\n0.783130 0.915088 0.663696 P\n0.913712 0.781147 0.161323 P\n0.979895 0.235246 0.564421 O\n0.081596 0.261035 0.334182 O\n0.208897 0.992998 0.073326 O\n0.259153 0.085293 0.828727 O\n0.076662 0.381463 0.825880 O\n0.188817 0.335078 0.179530 O\n0.077885 0.537986 0.327833 O\n0.007340 0.785137 0.080212 O\n0.082874 0.653759 0.830114 O\n0.336716 0.185247 0.678946 O\n0.379195 0.080266 0.327122 O\n0.186695 0.476655 0.677791 O\n0.338345 0.336209 0.029637 O\n0.340200 0.327756 0.528835 O\n0.330618 0.487664 0.173010 O\n0.532587 0.084610 0.829578 O\n0.486462 0.185870 0.175241 O\n0.257183 0.655100 0.327270 O\n0.206256 0.802612 0.757835 O\n0.213507 0.790586 0.581067 O\n0.210967 0.766803 0.932707 O\n0.379021 0.530555 0.826477 O\n0.486630 0.331406 0.671987 O\n0.343718 0.740585 0.164536 O\n0.522321 0.382195 0.324362 O\n0.653582 0.084673 0.331928 O\n0.198480 0.001274 0.249249 O\n0.197512 0.006849 0.425564 O\n0.801959 0.004504 0.584296 O\n0.350366 0.913162 0.668373 O\n0.463505 0.618115 0.674647 O\n0.653488 0.260574 0.827894 O\n0.521609 0.662849 0.319718 O\n0.617746 0.463879 0.172704 O\n0.793642 0.205082 0.082837 O\n0.756535 0.231210 0.431921 O\n0.798938 0.211142 0.258787 O\n0.737189 0.344390 0.663369 O\n0.521701 0.816126 0.820283 O\n0.459542 0.922502 0.172766 O\n0.662064 0.522740 0.819906 O\n0.665573 0.665660 0.968577 O\n0.666525 0.660621 0.468893 O\n0.816932 0.511814 0.324654 O\n0.620471 0.923473 0.671311 O\n0.667123 0.811051 0.318970 O\n0.914893 0.347332 0.167425 O\n0.004286 0.198330 0.740568 O\n0.001816 0.199793 0.917105 O\n0.912567 0.468844 0.672028 O\n0.814856 0.665696 0.819840 O\n0.914899 0.620342 0.174104 O\n0.739196 0.918263 0.161591 O\n0.767298 0.026261 0.935100 O\n0.806043 0.987379 0.760602 O\n0.916593 0.739695 0.665780 O\n0.013614 0.783279 0.429479 O\n0.988049 0.804396 0.255442 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.490244150940527,
"density_atomic": 0.07283026044543273,
"volume": 1180.827851967309,
"volume_molar": 8.268734346366951,
"formula_full": "Li6 V6 P16 O58",
"formula_reduced": "Li3V3P8O29",
"formula_anonymous": "A3B3C8D29",
"energy": -657.06495067,
"energy_per_atom": -7.640290124069768,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -607.01895067,
"band_gap": 0.5847,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006796,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.834000Z",
"spacegroup": 1
},
{
"id": "mp-1084832",
"created_at": "2022-09-04T14:41:34.529628Z",
"structure_string": "Fe5 Co3\n1.0\n-2.770908 2.770908 2.770908\n2.770908 -2.770908 2.770908\n2.770908 2.770908 -2.770908\nFe Co\n5 3\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Fe",
"Co"
],
"chemical_system": "Co-Fe",
"density": 8.89838195165501,
"density_atomic": 0.09400775384533905,
"volume": 85.09936332657782,
"volume_molar": 6.406004306737918,
"formula_full": "Fe5 Co3",
"formula_reduced": "Fe5Co3",
"formula_anonymous": "A3B5",
"energy": -63.76556593,
"energy_per_atom": -7.97069574125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.76556593,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.8997504,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.566000Z",
"spacegroup": 229
},
{
"id": "mp-1222023",
"created_at": "2022-09-04T14:41:34.440754Z",
"structure_string": "Mg4 Ga4 Cu4\n1.0\n2.598514 -4.412026 0.000000\n2.598514 4.412026 0.000000\n0.000000 0.000000 8.366905\nMg Ga Cu\n4 4 4\ndirect\n0.667571 0.332429 0.317923 Mg\n0.336015 0.663985 0.199128 Mg\n0.336015 0.663985 0.800872 Mg\n0.667571 0.332429 0.682077 Mg\n0.164254 0.835746 0.500000 Ga\n0.336026 0.165831 0.000000 Ga\n0.834169 0.663974 0.000000 Ga\n0.832104 0.167896 0.000000 Ga\n0.999828 0.000172 0.248905 Cu\n0.999828 0.000172 0.751095 Cu\n0.661141 0.834137 0.500000 Cu\n0.165863 0.338859 0.500000 Cu\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mg",
"Ga",
"Cu"
],
"chemical_system": "Cu-Ga-Mg",
"density": 5.45551420352897,
"density_atomic": 0.06254942020228782,
"volume": 191.84830109042457,
"volume_molar": 9.627812281111652,
"formula_full": "Mg4 Ga4 Cu4",
"formula_reduced": "MgGaCu",
"formula_anonymous": "ABC",
"energy": -36.99833698,
"energy_per_atom": -3.0831947483333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.99833698,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.81e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.918000Z",
"spacegroup": 38
},
{
"id": "mp-1239172",
"created_at": "2022-09-04T14:41:34.548328Z",
"structure_string": "Mo40 O112\n1.0\n0.000000 0.000000 3.840761\n23.759016 0.000000 0.000000\n0.000000 23.759016 0.000000\nMo O\n40 112\ndirect\n0.500000 0.241452 0.073648 Mo\n0.500000 0.926352 0.241452 Mo\n0.500000 0.758548 0.926352 Mo\n0.500000 0.073648 0.758548 Mo\n0.500000 0.258548 0.573648 Mo\n0.500000 0.426352 0.258548 Mo\n0.500000 0.741452 0.426352 Mo\n0.500000 0.573648 0.741452 Mo\n0.500000 0.401225 0.098775 Mo\n0.500000 0.901225 0.401225 Mo\n0.500000 0.598775 0.901225 Mo\n0.500000 0.098775 0.598775 Mo\n0.500000 0.047833 0.340022 Mo\n0.500000 0.659978 0.047833 Mo\n0.500000 0.952167 0.659978 Mo\n0.500000 0.340022 0.952167 Mo\n0.500000 0.452167 0.840022 Mo\n0.500000 0.159978 0.452167 Mo\n0.500000 0.547833 0.159978 Mo\n0.500000 0.840022 0.547833 Mo\n0.500000 0.157459 0.220606 Mo\n0.500000 0.779394 0.157459 Mo\n0.500000 0.842541 0.779394 Mo\n0.500000 0.220606 0.842541 Mo\n0.500000 0.342541 0.720606 Mo\n0.500000 0.279394 0.342541 Mo\n0.500000 0.657459 0.279394 Mo\n0.500000 0.720606 0.657459 Mo\n0.500000 0.298430 0.201570 Mo\n0.500000 0.798430 0.298430 Mo\n0.500000 0.701570 0.798430 Mo\n0.500000 0.201570 0.701570 Mo\n0.500000 0.083302 0.077327 Mo\n0.500000 0.922673 0.083302 Mo\n0.500000 0.916698 0.922673 Mo\n0.500000 0.077327 0.916698 Mo\n0.500000 0.416698 0.577327 Mo\n0.500000 0.422673 0.416698 Mo\n0.500000 0.583302 0.422673 Mo\n0.500000 0.577327 0.583302 Mo\n0.500000 0.224161 0.161625 O\n0.500000 0.838375 0.224161 O\n0.500000 0.775839 0.838375 O\n0.500000 0.161625 0.775839 O\n0.500000 0.275839 0.661625 O\n0.500000 0.338375 0.275839 O\n0.500000 0.724161 0.338375 O\n0.500000 0.661625 0.724161 O\n0.000000 0.046240 0.337624 O\n-0.000000 0.662376 0.046240 O\n-0.000000 0.953760 0.662376 O\n0.000000 0.337624 0.953760 O\n-0.000000 0.453760 0.837624 O\n-0.000000 0.162376 0.453760 O\n0.000000 0.546240 0.162376 O\n0.000000 0.837624 0.546240 O\n0.500000 0.166427 0.061432 O\n0.500000 0.938568 0.166427 O\n0.500000 0.833573 0.938568 O\n0.500000 0.061432 0.833573 O\n0.500000 0.333573 0.561432 O\n0.500000 0.438568 0.333573 O\n0.500000 0.666427 0.438568 O\n0.500000 0.561432 0.666427 O\n0.500000 0.112580 0.283012 O\n0.500000 0.716988 0.112580 O\n0.500000 0.887420 0.716988 O\n0.500000 0.283012 0.887420 O\n0.500000 0.387420 0.783012 O\n0.500000 0.216988 0.387420 O\n0.500000 0.612580 0.216988 O\n0.500000 0.783012 0.612580 O\n-0.000000 0.298822 0.201178 O\n-0.000000 0.798822 0.298822 O\n0.000000 0.701178 0.798822 O\n0.000000 0.201178 0.701178 O\n-0.000000 0.087117 0.079599 O\n-0.000000 0.920401 0.087117 O\n0.000000 0.912883 0.920401 O\n0.000000 0.079599 0.912883 O\n0.000000 0.412883 0.579599 O\n-0.000000 0.420401 0.412883 O\n-0.000000 0.587117 0.420401 O\n0.000000 0.579599 0.587117 O\n0.500000 0.389027 0.022396 O\n0.500000 0.977604 0.389027 O\n0.500000 0.610973 0.977604 O\n0.500000 0.022396 0.610973 O\n0.500000 0.110973 0.522396 O\n0.500000 0.477604 0.110973 O\n0.500000 0.889027 0.477604 O\n0.500000 0.522396 0.889027 O\n0.500000 0.272393 0.003711 O\n0.500000 0.996289 0.272393 O\n0.500000 0.727607 0.996289 O\n0.500000 0.003711 0.727607 O\n0.500000 0.227607 0.503711 O\n0.500000 0.496289 0.227607 O\n0.500000 0.772393 0.496289 O\n0.500000 0.503711 0.772393 O\n0.500000 0.315283 0.115560 O\n0.500000 0.884440 0.315283 O\n0.500000 0.684717 0.884440 O\n0.500000 0.115560 0.684717 O\n0.500000 0.184717 0.615560 O\n0.500000 0.384440 0.184717 O\n0.500000 0.815283 0.384440 O\n0.500000 0.615560 0.815283 O\n0.000000 0.397873 0.102127 O\n0.000000 0.897873 0.397873 O\n-0.000000 0.602127 0.897873 O\n-0.000000 0.102127 0.602127 O\n0.500000 0.107154 0.161471 O\n0.500000 0.838529 0.107154 O\n0.500000 0.892846 0.838529 O\n0.500000 0.161471 0.892846 O\n0.500000 0.392846 0.661471 O\n0.500000 0.338529 0.392846 O\n0.500000 0.607154 0.338529 O\n0.500000 0.661471 0.607154 O\n0.500000 0.005081 0.081382 O\n0.500000 0.918618 0.005081 O\n0.500000 0.994919 0.918618 O\n0.500000 0.081382 0.994919 O\n0.500000 0.494919 0.581382 O\n0.500000 0.418618 0.494919 O\n0.500000 0.505081 0.418618 O\n0.500000 0.581382 0.505081 O\n-0.000000 0.244162 0.078067 O\n-0.000000 0.921933 0.244162 O\n0.000000 0.755838 0.921933 O\n0.000000 0.078067 0.755838 O\n0.000000 0.255838 0.578067 O\n-0.000000 0.421933 0.255838 O\n-0.000000 0.744162 0.421933 O\n0.000000 0.578067 0.744162 O\n0.500000 0.235761 0.264239 O\n0.500000 0.735761 0.235761 O\n0.500000 0.764239 0.735761 O\n0.500000 0.264239 0.764239 O\n0.500000 0.097767 0.402233 O\n0.500000 0.597767 0.097767 O\n0.500000 0.902233 0.597767 O\n0.500000 0.402233 0.902233 O\n-0.000000 0.163704 0.220480 O\n-0.000000 0.779520 0.163704 O\n0.000000 0.836296 0.779520 O\n0.000000 0.220480 0.836296 O\n0.000000 0.336296 0.720480 O\n-0.000000 0.279520 0.336296 O\n-0.000000 0.663704 0.279520 O\n0.000000 0.720480 0.663704 O\n",
"nsites": 152,
"nelements": 2,
"elements": [
"Mo",
"O"
],
"chemical_system": "Mo-O",
"density": 4.311687415468793,
"density_atomic": 0.07010829491539897,
"volume": 2168.0744080771233,
"volume_molar": 8.58976925236455,
"formula_full": "Mo40 O112",
"formula_reduced": "Mo5O14",
"formula_anonymous": "A5B14",
"energy": -1280.3618066,
"energy_per_atom": -8.423432938157895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1075.3378066,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.999836,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.050000Z",
"spacegroup": 127
},
{
"id": "mp-1037486",
"created_at": "2022-09-04T14:41:34.560324Z",
"structure_string": "Mg30 Zn1 Cu1 O32\n1.0\n8.516703 0.000000 0.000000\n0.000000 8.516703 0.000000\n0.000000 0.000000 8.521393\nMg Zn Cu O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250542 0.250542 0.000000 Mg\n0.250542 0.749458 0.000000 Mg\n0.749458 0.250542 0.000000 Mg\n0.749458 0.749458 0.000000 Mg\n0.249978 0.249978 0.500000 Mg\n0.249978 0.750022 0.500000 Mg\n0.750022 0.249978 0.500000 Mg\n0.750022 0.750022 0.500000 Mg\n0.000000 0.250014 0.249914 Mg\n0.000000 0.749986 0.249914 Mg\n0.500000 0.250312 0.249320 Mg\n0.500000 0.749688 0.249320 Mg\n0.000000 0.250014 0.750086 Mg\n0.000000 0.749986 0.750086 Mg\n0.500000 0.250312 0.750680 Mg\n0.500000 0.749688 0.750680 Mg\n0.250014 0.000000 0.249914 Mg\n0.250312 0.500000 0.249320 Mg\n0.749986 0.000000 0.249914 Mg\n0.749688 0.500000 0.249320 Mg\n0.250014 0.000000 0.750086 Mg\n0.250312 0.500000 0.750680 Mg\n0.749986 0.000000 0.750086 Mg\n0.749688 0.500000 0.750680 Mg\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.253465 O\n0.000000 0.500000 0.250199 O\n0.500000 0.000000 0.250199 O\n0.500000 0.500000 0.252492 O\n0.000000 0.000000 0.746535 O\n0.000000 0.500000 0.749801 O\n0.500000 0.000000 0.749801 O\n0.500000 0.500000 0.747508 O\n0.249982 0.249982 0.249699 O\n0.249982 0.750018 0.249699 O\n0.750018 0.249982 0.249699 O\n0.750018 0.750018 0.249699 O\n0.249982 0.249982 0.750301 O\n0.249982 0.750018 0.750301 O\n0.750018 0.249982 0.750301 O\n0.750018 0.750018 0.750301 O\n0.000000 0.253341 0.000000 O\n0.000000 0.746659 0.000000 O\n0.500000 0.246342 0.000000 O\n0.500000 0.753658 0.000000 O\n0.000000 0.250123 0.500000 O\n0.000000 0.749877 0.500000 O\n0.500000 0.250145 0.500000 O\n0.500000 0.749855 0.500000 O\n0.253341 0.000000 0.000000 O\n0.246342 0.500000 0.000000 O\n0.746659 0.000000 0.000000 O\n0.753658 0.500000 0.000000 O\n0.250123 0.000000 0.500000 O\n0.250145 0.500000 0.500000 O\n0.749877 0.000000 0.500000 O\n0.749855 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Zn",
"Cu",
"O"
],
"chemical_system": "Cu-Mg-O-Zn",
"density": 3.6808088337205285,
"density_atomic": 0.10354434230020537,
"volume": 618.092679698957,
"volume_molar": 5.8160017498011145,
"formula_full": "Mg30 Zn1 Cu1 O32",
"formula_reduced": "Mg30ZnCuO32",
"formula_anonymous": "ABC30D32",
"energy": -399.36187195,
"energy_per_atom": -6.24002924921875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.37787195,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.848000Z",
"spacegroup": 123
},
{
"id": "mp-1072192",
"created_at": "2022-09-04T14:41:34.460697Z",
"structure_string": "Ti2 S4\n1.0\n2.310173 -4.001338 0.000000\n2.310173 4.001338 0.000000\n0.000000 0.000000 4.978660\nTi S\n2 4\ndirect\n0.333333 0.666667 0.250000 Ti\n0.666667 0.333333 0.750000 Ti\n0.000000 0.000000 0.500000 S\n0.000000 0.000000 0.000000 S\n0.333333 0.666667 0.750000 S\n0.666667 0.333333 0.250000 S\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ti",
"S"
],
"chemical_system": "S-Ti",
"density": 4.041041179932122,
"density_atomic": 0.06518670717318581,
"volume": 92.04330545581027,
"volume_molar": 9.238295691176091,
"formula_full": "Ti2 S4",
"formula_reduced": "TiS2",
"formula_anonymous": "AB2",
"energy": -37.51837646,
"energy_per_atom": -6.2530627433333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.50637646,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0132202,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.848000Z",
"spacegroup": 194
},
{
"id": "mp-1233511",
"created_at": "2022-09-04T14:41:34.697116Z",
"structure_string": "Mg1 V4 P4 O20\n1.0\n4.847631 -0.151203 1.811862\n1.176743 9.568625 3.428840\n-0.041262 0.017280 7.421348\nMg V P O\n1 4 4 20\ndirect\n0.259428 0.695123 0.569313 Mg\n0.016563 0.502793 0.032547 V\n0.985561 0.760996 0.246378 V\n0.465712 0.254566 0.771655 V\n0.950170 0.024164 0.489747 V\n0.595829 0.051152 0.187336 P\n0.373129 0.447686 0.320398 P\n0.345707 0.943942 0.787429 P\n0.684998 0.544683 0.703918 P\n0.287157 0.080917 0.297840 O\n0.159086 0.401519 0.257547 O\n0.058590 0.838740 0.397520 O\n0.271691 0.846765 0.000603 O\n0.278352 0.597236 0.343543 O\n0.294536 0.098536 0.788470 O\n0.385193 0.348527 0.529252 O\n0.204224 0.326918 0.921870 O\n0.770324 0.096807 0.284428 O\n0.178004 0.910900 0.669923 O\n0.657177 0.435239 0.165579 O\n0.385964 0.582061 0.828979 O\n0.840456 0.156875 0.581971 O\n0.645466 0.139963 0.966475 O\n0.918438 0.576493 0.764964 O\n0.671771 0.895631 0.201138 O\n0.690017 0.646125 0.491728 O\n0.924522 0.654705 0.094619 O\n0.655841 0.913468 0.675602 O\n0.721099 0.389969 0.709589 O\n",
"nsites": 29,
"nelements": 4,
"elements": [
"Mg",
"V",
"P",
"O"
],
"chemical_system": "Mg-O-P-V",
"density": 3.2244321805720366,
"density_atomic": 0.08380358021244935,
"volume": 346.0472682250863,
"volume_molar": 7.18601847884464,
"formula_full": "Mg1 V4 P4 O20",
"formula_reduced": "MgV4(PO5)4",
"formula_anonymous": "AB4C4D20",
"energy": -233.55873565,
"energy_per_atom": -8.053749505172414,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.01873565,
"band_gap": 1.2360000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.967000Z",
"spacegroup": 1
}
]
}