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=-decomposes_to&page=12134",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=12132",
"results": [
{
"id": "mp-1132",
"created_at": "2022-09-04T14:42:57.584763Z",
"structure_string": "Cd1 O1\n1.0\n0.000000 2.391850 2.391850\n2.391850 0.000000 2.391850\n2.391850 2.391850 0.000000\nCd O\n1 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 O\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Cd",
"O"
],
"chemical_system": "Cd-O",
"density": 7.791435499806187,
"density_atomic": 0.07307993950413479,
"volume": 27.367291401313242,
"volume_molar": 8.2404840519323,
"formula_full": "Cd1 O1",
"formula_reduced": "CdO",
"formula_anonymous": "AB",
"energy": -8.60027389,
"energy_per_atom": -4.300136945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.91327389,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.413000Z",
"spacegroup": 225
},
{
"id": "mp-1233404",
"created_at": "2022-09-04T14:42:57.585642Z",
"structure_string": "La2 Mg1 Co2 Sb2 Pb2 O12\n1.0\n5.808973 0.191764 0.310685\n0.195837 5.878604 0.022777\n0.426967 -0.009448 8.809484\nLa Mg Co Sb Pb O\n2 1 2 2 2 12\ndirect\n0.547695 0.445478 0.758481 La\n0.000432 0.071415 0.274472 La\n0.210421 0.040399 0.916354 Mg\n0.969555 0.506675 0.466684 Co\n0.651885 0.011275 0.037475 Co\n0.013914 0.525119 0.003018 Sb\n0.466256 0.016580 0.491671 Sb\n0.470548 0.549954 0.241472 Pb\n0.930744 0.905254 0.680901 Pb\n0.603837 0.964649 0.272985 O\n0.164207 0.588586 0.792860 O\n0.382810 0.078341 0.716439 O\n0.894615 0.464895 0.221235 O\n0.193250 0.826164 0.457477 O\n0.716076 0.690084 0.950744 O\n0.742083 0.206487 0.519980 O\n0.303887 0.310712 0.028405 O\n0.265531 0.283484 0.427494 O\n0.883338 0.228041 0.931161 O\n0.654383 0.722583 0.553006 O\n0.160721 0.803408 0.074352 O\n",
"nsites": 21,
"nelements": 6,
"elements": [
"La",
"Mg",
"Co",
"Sb",
"Pb",
"O"
],
"chemical_system": "Co-La-Mg-O-Pb-Sb",
"density": 7.035509994303552,
"density_atomic": 0.07006448334778759,
"volume": 299.72389713857945,
"volume_molar": 8.595140465258508,
"formula_full": "La2 Mg1 Co2 Sb2 Pb2 O12",
"formula_reduced": "La2MgCo2Sb2(PbO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -144.72591236000002,
"energy_per_atom": -6.891710112380953,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.20591236,
"band_gap": 0.8036000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0021868,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.451000Z",
"spacegroup": 1
},
{
"id": "mp-1194592",
"created_at": "2022-09-04T14:42:57.693337Z",
"structure_string": "Ag4 I12 O32\n1.0\n-4.126686 4.126686 12.074130\n4.126686 -4.126686 12.074130\n4.126686 4.126686 -12.074130\nAg I O\n4 12 32\ndirect\n0.116158 0.616158 0.500000 Ag\n0.383842 0.883842 0.500000 Ag\n0.630297 0.630297 0.000000 Ag\n0.369703 0.369703 0.000000 Ag\n0.969736 0.499063 0.030207 I\n0.468856 0.939529 0.969793 I\n0.060471 0.030264 0.529327 I\n0.500937 0.531144 0.470673 I\n0.157677 0.157677 0.000000 I\n0.842323 0.842323 0.000000 I\n0.256915 0.281069 0.480584 I\n0.800485 0.776331 0.519416 I\n0.223669 0.743085 0.024154 I\n0.718931 0.199515 0.975846 I\n0.594289 0.094289 0.500000 I\n0.905711 0.405711 0.500000 I\n0.749689 0.417419 0.816516 O\n0.600903 0.933173 0.183484 O\n0.066827 0.250311 0.667731 O\n0.582581 0.399097 0.332269 O\n0.977710 0.703591 0.266403 O\n0.437188 0.711307 0.733597 O\n0.288693 0.022290 0.725881 O\n0.296409 0.562812 0.274119 O\n0.077962 0.400517 0.154409 O\n0.246107 0.923553 0.845591 O\n0.076447 0.922038 0.322554 O\n0.599483 0.753893 0.677446 O\n0.372411 0.253563 0.214439 O\n0.039125 0.157973 0.785561 O\n0.842027 0.627589 0.881152 O\n0.746437 0.960875 0.118848 O\n0.337580 0.502967 0.699024 O\n0.803944 0.638557 0.300976 O\n0.361443 0.662420 0.165387 O\n0.497033 0.196056 0.834613 O\n0.051507 0.277230 0.248585 O\n0.028646 0.802922 0.751415 O\n0.197078 0.948493 0.225723 O\n0.722770 0.971354 0.774276 O\n0.355187 0.180928 0.359160 O\n0.821768 0.996027 0.640840 O\n0.003973 0.644813 0.825741 O\n0.819072 0.178232 0.174259 O\n0.492043 0.879435 0.276724 O\n0.602711 0.215318 0.723276 O\n0.784682 0.507957 0.387392 O\n0.120565 0.397289 0.612608 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ag",
"I",
"O"
],
"chemical_system": "Ag-I-O",
"density": 4.979406561017461,
"density_atomic": 0.0583609764150762,
"volume": 822.4673908574347,
"volume_molar": 10.318779996361268,
"formula_full": "Ag4 I12 O32",
"formula_reduced": "AgI3O8",
"formula_anonymous": "AB3C8",
"energy": -224.1396755,
"energy_per_atom": -4.669576572916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.15567550000003,
"band_gap": 2.2937000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026129,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.309000Z",
"spacegroup": 82
},
{
"id": "mp-768533",
"created_at": "2022-09-04T14:42:59.027633Z",
"structure_string": "Li8 Ti1 Mn3 P6 O24\n1.0\n8.446412 0.000000 0.000000\n-4.157877 7.431175 0.000000\n-4.196583 -2.465060 7.868542\nLi Ti Mn P O\n8 1 3 6 24\ndirect\n0.186891 0.263552 0.861721 Li\n0.625771 0.934829 0.897142 Li\n0.933832 0.664565 0.852781 Li\n0.329028 0.779044 0.585727 Li\n0.682311 0.196860 0.415240 Li\n0.066064 0.347104 0.148082 Li\n0.379729 0.069529 0.101422 Li\n0.804734 0.724188 0.143838 Li\n0.297278 0.153759 0.446077 Ti\n0.306719 0.646056 0.964395 Mn\n0.710119 0.849029 0.559853 Mn\n0.691148 0.352750 0.034211 Mn\n0.211309 0.955172 0.746020 P\n0.492981 0.540854 0.750949 P\n0.797397 0.248806 0.758734 P\n0.203379 0.762260 0.243348 P\n0.496069 0.448798 0.251282 P\n0.800998 0.050786 0.255953 P\n0.343947 0.140821 0.892208 O\n0.325748 0.482908 0.799882 O\n0.318898 0.843103 0.788558 O\n0.700571 0.566863 0.897389 O\n0.750836 0.199961 0.902821 O\n0.552759 0.731640 0.711778 O\n0.203384 0.005071 0.579805 O\n0.399068 0.382374 0.590477 O\n0.959273 0.461574 0.805264 O\n0.880518 0.132913 0.731908 O\n0.585722 0.189618 0.585826 O\n0.989012 0.838516 0.720240 O\n0.034208 0.158168 0.285984 O\n0.401960 0.816472 0.413139 O\n0.123103 0.887374 0.270357 O\n0.030840 0.551321 0.190095 O\n0.591993 0.593801 0.411290 O\n0.808168 0.025051 0.419989 O\n0.420731 0.246431 0.286305 O\n0.248553 0.807835 0.096966 O\n0.290285 0.424844 0.098977 O\n0.702731 0.169770 0.199089 O\n0.655597 0.492601 0.195614 O\n0.666341 0.863031 0.109257 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-Ti",
"density": 2.8176589980834477,
"density_atomic": 0.08504039575557051,
"volume": 493.88293206818497,
"volume_molar": 7.081506037800304,
"formula_full": "Li8 Ti1 Mn3 P6 O24",
"formula_reduced": "Li8TiMn3(PO4)6",
"formula_anonymous": "AB3C6D8E24",
"energy": -315.95273191,
"energy_per_atom": -7.522684093095238,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -294.46073191,
"band_gap": 0.9362,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.0271882,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.437000Z",
"spacegroup": 1
},
{
"id": "mp-1174509",
"created_at": "2022-09-04T14:42:59.028419Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n1.479165 7.569748 0.000000\n-1.479165 7.569748 0.000000\n0.000000 2.010646 9.687115\nLi Mn Co O\n7 2 3 12\ndirect\n0.924005 0.924005 0.730471 Li\n0.075995 0.075995 0.269529 Li\n0.251211 0.251211 0.732099 Li\n0.585272 0.585272 0.737427 Li\n0.748789 0.748789 0.267901 Li\n0.414728 0.414728 0.262573 Li\n0.500000 0.500000 0.500000 Li\n0.335634 0.335634 0.998757 Mn\n0.664366 0.664366 0.001243 Mn\n0.839535 0.839535 0.500787 Co\n0.000000 0.000000 0.000000 Co\n0.160465 0.160465 0.499213 Co\n0.792361 0.792361 0.895686 O\n0.945100 0.945100 0.379974 O\n0.135462 0.135462 0.887021 O\n0.451880 0.451880 0.884415 O\n0.627904 0.627904 0.381416 O\n0.284476 0.284476 0.389273 O\n0.054900 0.054900 0.620026 O\n0.207639 0.207639 0.104314 O\n0.372096 0.372096 0.618584 O\n0.715524 0.715524 0.610727 O\n0.864538 0.864538 0.112979 O\n0.548120 0.548120 0.115585 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.035967873438395,
"density_atomic": 0.11063403362136684,
"volume": 216.93143795278618,
"volume_molar": 5.443298560920352,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -152.6707918,
"energy_per_atom": -6.361282991666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.1767918,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.4400364,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.117000Z",
"spacegroup": 12
},
{
"id": "mp-1662022",
"created_at": "2022-09-04T14:42:59.036530Z",
"structure_string": "Ta8 Zn8 Cr4 O32\n1.0\n-0.063516 5.797589 -1.624843\n-0.051089 0.219577 10.141138\n10.570978 -0.120666 -0.106723\nTa Zn Cr O\n8 8 4 32\ndirect\n0.279245 0.236080 0.363357 Ta\n0.279284 0.235992 0.863344 Ta\n0.029808 0.765829 0.386083 Ta\n0.029930 0.765863 0.886087 Ta\n0.718310 0.764260 0.134236 Ta\n0.718326 0.764300 0.634193 Ta\n0.967579 0.234502 0.111489 Ta\n0.967577 0.234527 0.611530 Ta\n0.435467 0.564785 0.382416 Zn\n0.435482 0.564766 0.882408 Zn\n0.868705 0.441846 0.364479 Zn\n0.868719 0.441846 0.864487 Zn\n0.561831 0.435464 0.115166 Zn\n0.561803 0.435503 0.615188 Zn\n0.128834 0.558354 0.133136 Zn\n0.128848 0.558385 0.633134 Zn\n0.643728 0.997699 0.875232 Cr\n0.354014 0.002423 0.621950 Cr\n0.643812 0.998095 0.375100 Cr\n0.353889 0.002431 0.122258 Cr\n0.201820 0.145755 0.029417 O\n0.201700 0.145769 0.529384 O\n0.017223 0.852239 0.222060 O\n0.017215 0.852274 0.722085 O\n0.795838 0.854639 0.468151 O\n0.795827 0.854571 0.968156 O\n0.980250 0.148094 0.275515 O\n0.980243 0.148095 0.775509 O\n0.439221 0.117263 0.292843 O\n0.439176 0.117148 0.792791 O\n0.286693 0.878067 0.462734 O\n0.286631 0.878064 0.962895 O\n0.558374 0.883271 0.204563 O\n0.558246 0.883250 0.704452 O\n0.711083 0.122264 0.034488 O\n0.711063 0.122355 0.534484 O\n0.286570 0.360984 0.213629 O\n0.286577 0.360945 0.713642 O\n0.918823 0.641141 0.034178 O\n0.918822 0.641159 0.534195 O\n0.078931 0.359359 0.463569 O\n0.078892 0.359311 0.963563 O\n0.710733 0.639493 0.284051 O\n0.710721 0.639542 0.784047 O\n0.842930 0.387778 0.178241 O\n0.842926 0.387825 0.678255 O\n0.450500 0.612877 0.069593 O\n0.450483 0.612904 0.569599 O\n0.154142 0.612341 0.319394 O\n0.154141 0.612349 0.819396 O\n0.547130 0.387395 0.428027 O\n0.547126 0.387358 0.927995 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ta",
"Zn",
"Cr",
"O"
],
"chemical_system": "Cr-O-Ta-Zn",
"density": 7.147249118995582,
"density_atomic": 0.08317800126719309,
"volume": 625.1652986101476,
"volume_molar": 7.240064281726426,
"formula_full": "Ta8 Zn8 Cr4 O32",
"formula_reduced": "Ta2Zn2CrO8",
"formula_anonymous": "AB2C2D8",
"energy": -439.58386912,
"energy_per_atom": -8.453535944615384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -409.60386912,
"band_gap": 1.6847000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.261000Z",
"spacegroup": 2
},
{
"id": "mp-1214962",
"created_at": "2022-09-04T14:42:59.038373Z",
"structure_string": "Ba8 Lu16 F64\n1.0\n6.930748 0.000000 0.000000\n0.000000 8.109174 0.000000\n0.000000 0.000000 22.127559\nBa Lu F\n8 16 64\ndirect\n0.106633 0.250000 0.635475 Ba\n0.893367 0.750000 0.364525 Ba\n0.393367 0.750000 0.135475 Ba\n0.606633 0.250000 0.864525 Ba\n0.286779 0.250000 0.120487 Ba\n0.713221 0.750000 0.879513 Ba\n0.213221 0.750000 0.620487 Ba\n0.786779 0.250000 0.379513 Ba\n0.342822 0.018853 0.286636 Lu\n0.657178 0.981147 0.713364 Lu\n0.157178 0.981147 0.786636 Lu\n0.657178 0.518853 0.713364 Lu\n0.842822 0.018853 0.213364 Lu\n0.342822 0.481147 0.286636 Lu\n0.842822 0.481147 0.213364 Lu\n0.157178 0.518853 0.786636 Lu\n0.256814 0.021168 0.472229 Lu\n0.743186 0.978832 0.527771 Lu\n0.243186 0.978832 0.972229 Lu\n0.743186 0.521168 0.527771 Lu\n0.756814 0.021168 0.027771 Lu\n0.256814 0.478832 0.472229 Lu\n0.756814 0.478832 0.027771 Lu\n0.243186 0.521168 0.972229 Lu\n0.168363 0.250000 0.768151 F\n0.831637 0.750000 0.231849 F\n0.331637 0.750000 0.268151 F\n0.668363 0.250000 0.731849 F\n0.167202 0.250000 0.424587 F\n0.832798 0.750000 0.575413 F\n0.332798 0.750000 0.924587 F\n0.667202 0.250000 0.075413 F\n0.020927 0.017457 0.297369 F\n0.979073 0.982543 0.702631 F\n0.479073 0.982543 0.797369 F\n0.979073 0.517457 0.702631 F\n0.520927 0.017457 0.202631 F\n0.020927 0.482543 0.297369 F\n0.520927 0.482543 0.202631 F\n0.479073 0.517457 0.797369 F\n0.058421 0.063628 0.048958 F\n0.941579 0.936372 0.951042 F\n0.441579 0.936372 0.548958 F\n0.941579 0.563628 0.951042 F\n0.558421 0.063628 0.451042 F\n0.058421 0.436372 0.048958 F\n0.558421 0.436372 0.451042 F\n0.441579 0.563628 0.548958 F\n0.301898 0.250000 0.528397 F\n0.698102 0.750000 0.471603 F\n0.198102 0.750000 0.028397 F\n0.801898 0.250000 0.971603 F\n0.798388 0.250000 0.520899 F\n0.201612 0.750000 0.479101 F\n0.701612 0.750000 0.020899 F\n0.298388 0.250000 0.979101 F\n0.256217 0.250000 0.240843 F\n0.743783 0.750000 0.759157 F\n0.243783 0.750000 0.740843 F\n0.756217 0.250000 0.259157 F\n0.143128 0.533376 0.188005 F\n0.856872 0.466624 0.811995 F\n0.356872 0.466624 0.688005 F\n0.856872 0.033376 0.811995 F\n0.643128 0.533376 0.311995 F\n0.143128 0.966624 0.188005 F\n0.643128 0.966624 0.311995 F\n0.356872 0.033376 0.688005 F\n0.275292 0.559865 0.377772 F\n0.724708 0.440135 0.622228 F\n0.224708 0.440135 0.877772 F\n0.724708 0.059865 0.622228 F\n0.775292 0.559865 0.122228 F\n0.275292 0.940135 0.377772 F\n0.775292 0.940135 0.122228 F\n0.224708 0.059865 0.877772 F\n0.060164 0.004877 0.554624 F\n0.939836 0.995123 0.445376 F\n0.439836 0.995123 0.054624 F\n0.939836 0.504877 0.445376 F\n0.560164 0.004877 0.945376 F\n0.060164 0.495123 0.554624 F\n0.560164 0.495123 0.945376 F\n0.439836 0.504877 0.054624 F\n0.431379 0.250000 0.334553 F\n0.568621 0.750000 0.665447 F\n0.068621 0.750000 0.834553 F\n0.931379 0.250000 0.165447 F\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Ba",
"Lu",
"F"
],
"chemical_system": "Ba-F-Lu",
"density": 6.828390991012501,
"density_atomic": 0.07076075159471555,
"volume": 1243.6272653521658,
"volume_molar": 8.510566414687059,
"formula_full": "Ba8 Lu16 F64",
"formula_reduced": "BaLu2F8",
"formula_anonymous": "AB2C8",
"energy": -599.7192402,
"energy_per_atom": -6.814991365909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -570.1512402,
"band_gap": 7.3128,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0061119,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.703000Z",
"spacegroup": 62
},
{
"id": "mp-1516327",
"created_at": "2022-09-04T14:42:59.038724Z",
"structure_string": "K1 Sr1 Tb1 W1 O6\n1.0\n-0.000000 -4.202945 -4.202945\n4.202945 -0.000000 -4.202945\n4.202945 -4.202945 0.000000\nK Sr Tb W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Sr\n-0.000000 -0.000000 -0.000000 Tb\n0.500000 0.500000 0.500000 W\n0.732283 0.267717 0.267717 O\n0.267717 0.732283 0.732283 O\n0.732283 0.267717 0.732283 O\n0.267717 0.732283 0.267717 O\n0.732283 0.732283 0.267717 O\n0.267717 0.267717 0.732283 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Sr",
"Tb",
"W",
"O"
],
"chemical_system": "K-O-Sr-Tb-W",
"density": 6.323758395822002,
"density_atomic": 0.06734554685887222,
"volume": 148.48791741131407,
"volume_molar": 8.942151398101881,
"formula_full": "K1 Sr1 Tb1 W1 O6",
"formula_reduced": "KSrTbWO6",
"formula_anonymous": "ABCDE6",
"energy": -79.49559190000001,
"energy_per_atom": -7.94955919,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.9355919,
"band_gap": 2.8873999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.297000Z",
"spacegroup": 216
},
{
"id": "mp-850788",
"created_at": "2022-09-04T14:42:59.044426Z",
"structure_string": "V6 O6 F12\n1.0\n5.237071 0.000000 0.000000\n-2.575025 4.723102 0.000000\n-0.288539 -0.362643 12.800346\nV O F\n6 6 12\ndirect\n0.168847 0.388981 0.335822 V\n0.172840 0.309874 0.838338 V\n0.500000 0.000000 0.500000 V\n0.500000 0.000000 0.000000 V\n0.827160 0.690126 0.161662 V\n0.831153 0.611019 0.664178 V\n0.303788 0.196643 0.937413 O\n0.696212 0.803357 0.062587 O\n0.021357 0.469403 0.720847 O\n0.978643 0.530597 0.279153 O\n0.405735 0.660607 0.415462 O\n0.594265 0.339393 0.584538 O\n0.568721 0.535940 0.777348 F\n0.431279 0.464060 0.222652 F\n0.090256 0.993291 0.743367 F\n0.909744 0.006709 0.256633 F\n0.910807 0.200948 0.445638 F\n0.636477 0.852619 0.614597 F\n0.768465 0.121290 0.881636 F\n0.768260 0.343569 0.082078 F\n0.231740 0.656431 0.917922 F\n0.231535 0.878710 0.118364 F\n0.363523 0.147381 0.385403 F\n0.089193 0.799052 0.554362 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.3021319257879123,
"density_atomic": 0.07580079250543569,
"volume": 316.6193809685955,
"volume_molar": 7.944693664737282,
"formula_full": "V6 O6 F12",
"formula_reduced": "VOF2",
"formula_anonymous": "ABC2",
"energy": -175.20000485999998,
"energy_per_atom": -7.300000202499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.33400486,
"band_gap": 1.2292999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999071,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.810000Z",
"spacegroup": 2
},
{
"id": "mp-774639",
"created_at": "2022-09-04T14:42:59.049514Z",
"structure_string": "Li8 Mn4 Si4 O16\n1.0\n5.074527 0.000000 0.000000\n0.000000 6.360495 0.000000\n0.000000 0.000000 11.057646\nLi Mn Si O\n8 4 4 16\ndirect\n0.705524 0.870277 0.595029 Li\n0.196294 0.117095 0.673676 Li\n0.696294 0.617095 0.826324 Li\n0.205524 0.370277 0.904971 Li\n0.794476 0.870277 0.095029 Li\n0.303706 0.117095 0.173676 Li\n0.803706 0.617095 0.326324 Li\n0.294476 0.370277 0.404971 Li\n0.700799 0.362648 0.586447 Mn\n0.200799 0.862648 0.913553 Mn\n0.799201 0.362648 0.086447 Mn\n0.299201 0.862648 0.413553 Mn\n0.190331 0.618209 0.664480 Si\n0.690331 0.118209 0.835520 Si\n0.309669 0.618209 0.164480 Si\n0.809669 0.118209 0.335520 Si\n0.301867 0.834611 0.598769 O\n0.284026 0.403802 0.590060 O\n0.864673 0.624719 0.665191 O\n0.803207 0.110751 0.695021 O\n0.303207 0.610751 0.804979 O\n0.364673 0.124719 0.834809 O\n0.784026 0.903802 0.909940 O\n0.801867 0.334611 0.901231 O\n0.198133 0.834611 0.098769 O\n0.215974 0.403802 0.090060 O\n0.635327 0.624719 0.165191 O\n0.696793 0.110751 0.195021 O\n0.196793 0.610751 0.304979 O\n0.135327 0.124719 0.334809 O\n0.715974 0.903802 0.409940 O\n0.698133 0.334611 0.401231 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 2.9945009569456853,
"density_atomic": 0.08966042907322187,
"volume": 356.9021510466669,
"volume_molar": 6.716609347343154,
"formula_full": "Li8 Mn4 Si4 O16",
"formula_reduced": "Li2MnSiO4",
"formula_anonymous": "ABC2D4",
"energy": -238.5051236,
"energy_per_atom": -7.4532851125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.8411236,
"band_gap": 2.8799,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9979296,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.006000Z",
"spacegroup": 33
},
{
"id": "mp-1197280",
"created_at": "2022-09-04T14:42:59.053558Z",
"structure_string": "K2 Ga4 Ni2 P6 H8 O28\n1.0\n6.415493 5.142095 -2.018579\n6.415493 -5.142095 -2.018579\n-0.009005 0.000000 -8.896310\nK Ga Ni P H O\n2 4 2 6 8 28\ndirect\n0.366165 0.633835 0.250000 K\n0.633835 0.366165 0.750000 K\n0.097778 0.247280 0.430638 Ga\n0.752720 0.902222 0.069362 Ga\n0.902222 0.752720 0.569362 Ga\n0.247280 0.097778 0.930638 Ga\n0.727808 0.272192 0.250000 Ni\n0.272192 0.727808 0.750000 Ni\n0.998191 0.001809 0.250000 P\n0.001809 0.998191 0.750000 P\n0.835938 0.580202 0.320123 P\n0.419798 0.164062 0.179877 P\n0.164062 0.419798 0.679877 P\n0.580202 0.835938 0.820123 P\n0.913386 0.363158 0.952425 H\n0.636842 0.086614 0.547575 H\n0.086614 0.636842 0.047575 H\n0.363158 0.913386 0.452425 H\n0.771485 0.510424 0.014782 H\n0.489576 0.228515 0.485218 H\n0.228515 0.489576 0.985218 H\n0.510424 0.771485 0.514782 H\n0.968603 0.149434 0.615999 O\n0.850566 0.031397 0.884001 O\n0.031397 0.850566 0.384001 O\n0.149434 0.968603 0.115999 O\n0.701340 0.495567 0.309980 O\n0.504433 0.298660 0.190020 O\n0.298660 0.504433 0.690020 O\n0.495567 0.701340 0.809980 O\n0.972573 0.171139 0.302569 O\n0.828861 0.027427 0.197431 O\n0.027427 0.828861 0.697431 O\n0.171139 0.972573 0.802569 O\n0.798668 0.390148 0.013847 O\n0.609852 0.201332 0.486153 O\n0.201332 0.609852 0.986153 O\n0.390148 0.798668 0.513847 O\n0.297003 0.116075 0.338486 O\n0.883925 0.702997 0.161514 O\n0.702997 0.883925 0.661514 O\n0.116075 0.297003 0.838486 O\n0.232297 0.323774 0.540627 O\n0.676226 0.767703 0.959373 O\n0.767703 0.676226 0.459373 O\n0.323774 0.232297 0.040627 O\n0.008805 0.463889 0.338199 O\n0.536111 0.991195 0.161801 O\n0.991195 0.536111 0.661801 O\n0.463889 0.008805 0.838199 O\n",
"nsites": 50,
"nelements": 6,
"elements": [
"K",
"Ga",
"Ni",
"P",
"H",
"O"
],
"chemical_system": "Ga-H-K-Ni-O-P",
"density": 3.1572346495960746,
"density_atomic": 0.08515725916019669,
"volume": 587.1490051827604,
"volume_molar": 7.071787912609105,
"formula_full": "K2 Ga4 Ni2 P6 H8 O28",
"formula_reduced": "KGa2NiP3(H2O7)2",
"formula_anonymous": "ABC2D3E4F14",
"energy": -334.59194384,
"energy_per_atom": -6.6918388768,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.27394384,
"band_gap": 4.1711,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0010604,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.470000Z",
"spacegroup": 15
},
{
"id": "mp-557082",
"created_at": "2022-09-04T14:42:59.060785Z",
"structure_string": "H24 O12\n1.0\n3.965586 0.000000 0.000000\n0.000000 8.192032 0.000000\n0.000000 0.134908 8.260544\nH O\n24 12\ndirect\n0.607781 0.301336 0.159532 H\n0.688861 0.530768 0.977742 H\n0.055873 0.970386 0.476069 H\n0.962871 0.527480 0.466918 H\n0.983067 0.824243 0.594801 H\n0.016495 0.096642 0.168469 H\n0.107781 0.698664 0.840468 H\n0.766547 0.673087 0.096118 H\n0.516495 0.903358 0.831531 H\n0.266547 0.326913 0.903882 H\n0.858102 0.155747 0.791424 H\n0.640849 0.800158 0.340901 H\n0.188861 0.469232 0.022258 H\n0.462871 0.472520 0.533082 H\n0.358102 0.844253 0.208576 H\n0.239345 0.593671 0.336923 H\n0.555873 0.029614 0.523931 H\n0.438298 0.023203 0.971777 H\n0.140849 0.199842 0.659099 H\n0.895751 0.344576 0.286602 H\n0.483067 0.175757 0.405199 H\n0.739345 0.406329 0.663077 H\n0.395751 0.655424 0.713398 H\n0.938298 0.976797 0.028223 H\n0.377272 0.111972 0.496173 O\n0.617857 0.996848 0.891040 O\n0.117857 0.003152 0.108960 O\n0.877272 0.888028 0.503827 O\n0.643222 0.505811 0.611891 O\n0.368845 0.389964 0.995354 O\n0.000816 0.246334 0.748264 O\n0.868845 0.610036 0.004646 O\n0.500816 0.753666 0.251736 O\n0.750042 0.254245 0.247802 O\n0.250042 0.745755 0.752198 O\n0.143222 0.494189 0.388109 O\n",
"nsites": 36,
"nelements": 2,
"elements": [
"H",
"O"
],
"chemical_system": "H-O",
"density": 1.3377153125981216,
"density_atomic": 0.1341512856651227,
"volume": 268.3537457096429,
"volume_molar": 4.489066750379766,
"formula_full": "H24 O12",
"formula_reduced": "H2O",
"formula_anonymous": "AB2",
"energy": -185.70266816,
"energy_per_atom": -5.158407448888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.45866816,
"band_gap": 5.6674,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.040000Z",
"spacegroup": 4
}
]
}