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=-spacegroup&page=10180",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=10178",
"results": [
{
"id": "mp-1094075",
"created_at": "2022-09-04T14:45:00.511719Z",
"structure_string": "P10\n1.0\n19.809882 0.000000 0.000000\n0.000000 5.598318 0.000000\n0.000000 1.527253 6.157634\nP\n10\ndirect\n0.587234 0.853903 0.692006 P\n0.556863 0.828163 0.361585 P\n0.443137 0.828163 0.361585 P\n0.412766 0.853903 0.692006 P\n0.500000 0.776403 0.916956 P\n0.413233 0.452761 0.327781 P\n0.442236 0.248660 0.658664 P\n0.557764 0.248660 0.658664 P\n0.586767 0.452761 0.327781 P\n0.500000 0.385985 0.120962 P\n",
"nsites": 10,
"nelements": 1,
"elements": [
"P"
],
"chemical_system": "P",
"density": 0.7531643069387214,
"density_atomic": 0.014643560163470785,
"volume": 682.8940427305091,
"volume_molar": 41.1248404948858,
"formula_full": "P10",
"formula_reduced": "P",
"formula_anonymous": "A",
"energy": -53.45582629,
"energy_per_atom": -5.345582629,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.45582629,
"band_gap": 1.3058999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003373,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.809000Z",
"spacegroup": 6
},
{
"id": "mp-1228720",
"created_at": "2022-09-04T14:45:00.603962Z",
"structure_string": "Ba8 Sr2 Yb5 Cu15 O35\n1.0\n3.806251 0.000000 0.000000\n0.000000 14.141220 0.000000\n0.000000 3.603186 16.175081\nBa Sr Yb Cu O\n8 2 5 15 35\ndirect\n0.500000 0.985995 0.824271 Ba\n0.500000 0.387456 0.424356 Ba\n0.500000 0.787137 0.025097 Ba\n0.500000 0.187090 0.624422 Ba\n0.500000 0.586554 0.224201 Ba\n0.500000 0.613860 0.574011 Ba\n0.500000 0.012373 0.175330 Ba\n0.500000 0.411909 0.776366 Ba\n0.500000 0.815365 0.376569 Sr\n0.500000 0.215424 0.977540 Sr\n0.500000 0.999091 0.499317 Yb\n0.500000 0.799833 0.699593 Yb\n0.500000 0.199672 0.299769 Yb\n0.500000 0.399129 0.099467 Yb\n0.500000 0.599632 0.900081 Yb\n0.000000 0.985616 0.656949 Cu\n0.000000 0.785622 0.857121 Cu\n0.000000 0.185509 0.457013 Cu\n0.000000 0.385411 0.256769 Cu\n0.000000 0.585442 0.056935 Cu\n0.000000 0.813111 0.541340 Cu\n0.000000 0.613972 0.742714 Cu\n0.000000 0.012207 0.342136 Cu\n0.000000 0.212789 0.141453 Cu\n0.000000 0.412324 0.942347 Cu\n0.000000 0.200619 0.801140 Cu\n0.000000 0.001297 0.000613 Cu\n0.000000 0.400462 0.600201 Cu\n0.000000 0.601611 0.400124 Cu\n0.000000 0.801003 0.201025 Cu\n0.500000 0.974204 0.649400 O\n0.500000 0.774343 0.849627 O\n0.500000 0.173992 0.449341 O\n0.500000 0.374116 0.249458 O\n0.500000 0.574119 0.049533 O\n0.500000 0.825066 0.548562 O\n0.500000 0.625340 0.750224 O\n0.500000 0.023389 0.350037 O\n0.500000 0.224838 0.148566 O\n0.500000 0.423153 0.950293 O\n0.000000 0.105574 0.738910 O\n0.000000 0.907748 0.936852 O\n0.000000 0.306008 0.537598 O\n0.000000 0.507660 0.336739 O\n0.000000 0.705751 0.138637 O\n0.000000 0.701612 0.457729 O\n0.000000 0.494439 0.663102 O\n0.000000 0.890624 0.269281 O\n0.000000 0.101501 0.058235 O\n0.000000 0.289214 0.869841 O\n0.000000 0.300266 0.701335 O\n0.000000 0.102567 0.901778 O\n0.000000 0.501687 0.499917 O\n0.000000 0.702468 0.301482 O\n0.000000 0.901894 0.101254 O\n0.000000 0.875528 0.750333 O\n0.000000 0.275331 0.350264 O\n0.000000 0.675565 0.950300 O\n0.000000 0.074739 0.549945 O\n0.000000 0.474800 0.149830 O\n0.000000 0.724455 0.649032 O\n0.000000 0.123721 0.249112 O\n0.000000 0.523723 0.849796 O\n0.000000 0.921575 0.447642 O\n0.000000 0.321475 0.047744 O\n",
"nsites": 65,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Yb",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-O-Sr-Yb",
"density": 6.965877862085832,
"density_atomic": 0.07465907237646813,
"volume": 870.6242648212626,
"volume_molar": 8.06618749511563,
"formula_full": "Ba8 Sr2 Yb5 Cu15 O35",
"formula_reduced": "Ba8Sr2Yb5(Cu3O7)5",
"formula_anonymous": "A2B5C8D15E35",
"energy": -393.37013588,
"energy_per_atom": -6.051848244307693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -369.32513588,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.4316006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.067000Z",
"spacegroup": 6
},
{
"id": "mp-1320145",
"created_at": "2022-09-04T14:45:02.600257Z",
"structure_string": "Li2 Fe2 Mo2 Cl2 O8\n1.0\n5.111229 0.000991 -0.171150\n0.001688 7.062023 0.011356\n-0.006632 0.011692 7.137112\nLi Fe Mo Cl O\n2 2 2 2 8\ndirect\n0.499478 0.494492 0.504261 Li\n0.499974 0.005002 0.504868 Li\n0.819023 0.749257 0.752432 Fe\n0.180347 0.250124 0.250200 Fe\n0.999259 0.249980 0.735492 Mo\n0.001361 0.750231 0.263371 Mo\n0.312540 0.749864 0.721658 Cl\n0.686531 0.250077 0.274253 Cl\n0.153324 0.250015 0.961142 O\n0.842982 0.750917 0.038008 O\n0.251011 0.249926 0.560695 O\n0.755531 0.749807 0.440831 O\n0.795227 0.456671 0.705413 O\n0.795593 0.043557 0.706920 O\n0.203865 0.542174 0.290221 O\n0.203953 0.957906 0.290234 O\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Li",
"Fe",
"Mo",
"Cl",
"O"
],
"chemical_system": "Cl-Fe-Li-Mo-O",
"density": 3.3283859096880737,
"density_atomic": 0.062109450534770405,
"volume": 257.60974959910175,
"volume_molar": 9.696013582713404,
"formula_full": "Li2 Fe2 Mo2 Cl2 O8",
"formula_reduced": "LiFeMoClO4",
"formula_anonymous": "ABCDE4",
"energy": -117.0113209,
"energy_per_atom": -7.31320755625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.3713209,
"band_gap": 2.7275,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0002104,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.809000Z",
"spacegroup": 6
},
{
"id": "mp-1176754",
"created_at": "2022-09-04T14:45:03.233156Z",
"structure_string": "Li1 Cu5 P2 O8\n1.0\n6.195103 0.000000 0.000000\n0.000000 5.150496 0.000000\n0.000000 0.201489 5.688174\nLi Cu P O\n1 5 2 8\ndirect\n0.000000 0.505846 0.853542 Li\n0.739195 0.020851 0.630017 Cu\n0.703405 0.454468 0.352022 Cu\n0.500000 0.974528 0.271140 Cu\n0.296595 0.454468 0.352022 Cu\n0.260805 0.020851 0.630017 Cu\n0.000000 0.996107 0.147986 P\n0.500000 0.517019 0.824674 P\n0.000000 0.890153 0.895255 O\n0.000000 0.297073 0.149192 O\n0.802198 0.880216 0.291144 O\n0.712523 0.418987 0.703258 O\n0.500000 0.816832 0.826840 O\n0.500000 0.395988 0.078487 O\n0.287477 0.418987 0.703258 O\n0.197802 0.880216 0.291144 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 4.708255289732964,
"density_atomic": 0.08815552256382485,
"volume": 181.49742108800902,
"volume_molar": 6.831268858556141,
"formula_full": "Li1 Cu5 P2 O8",
"formula_reduced": "LiCu5(PO4)2",
"formula_anonymous": "AB2C5D8",
"energy": -99.04590953,
"energy_per_atom": -6.190369345625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.54990953,
"band_gap": 0.5029000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002051,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.023000Z",
"spacegroup": 6
},
{
"id": "mp-762116",
"created_at": "2022-09-04T14:45:03.711664Z",
"structure_string": "Li4 Cu16 P12 O48\n1.0\n6.402945 0.000000 0.000000\n0.000000 8.933288 0.000000\n0.000000 0.027923 14.898086\nLi Cu P O\n4 16 12 48\ndirect\n0.000000 0.160581 0.483606 Li\n0.500000 0.338960 0.320610 Li\n0.500000 0.333380 0.987117 Li\n0.000000 0.643395 0.016048 Li\n0.750925 0.017975 0.663914 Cu\n0.242043 0.008167 0.002202 Cu\n0.243822 0.003326 0.331338 Cu\n0.249075 0.017975 0.663914 Cu\n0.757957 0.008167 0.002202 Cu\n0.756178 0.003326 0.331338 Cu\n0.243552 0.491311 0.164330 Cu\n0.244735 0.481031 0.829554 Cu\n0.756448 0.491311 0.164330 Cu\n0.755265 0.481031 0.829554 Cu\n0.244921 0.490150 0.493216 Cu\n0.755079 0.490150 0.493216 Cu\n0.000000 0.640610 0.681812 Cu\n0.500000 0.862878 0.854131 Cu\n0.500000 0.850940 0.185448 Cu\n0.500000 0.859383 0.517172 Cu\n0.500000 0.180011 0.152508 P\n0.500000 0.177640 0.485565 P\n0.500000 0.179494 0.816410 P\n0.000000 0.319157 0.318149 P\n0.000000 0.326807 0.647820 P\n0.000000 0.317070 0.987116 P\n0.500000 0.683504 0.353840 P\n0.500000 0.684622 0.682295 P\n0.500000 0.685267 0.017442 P\n0.000000 0.812784 0.175159 P\n0.000000 0.812045 0.846960 P\n0.000000 0.818849 0.510475 P\n0.299895 0.121929 0.108259 O\n0.298813 0.120569 0.773160 O\n0.298376 0.117723 0.440761 O\n0.701187 0.120569 0.773160 O\n0.701624 0.117723 0.440761 O\n0.700105 0.121929 0.108259 O\n0.500000 0.139941 0.253865 O\n0.500000 0.126035 0.584143 O\n0.500000 0.130767 0.917283 O\n0.000000 0.141897 0.974160 O\n0.000000 0.142025 0.306608 O\n0.000000 0.149194 0.632758 O\n0.500000 0.358285 0.136760 O\n0.500000 0.352226 0.465916 O\n0.500000 0.356648 0.809404 O\n0.000000 0.371960 0.084526 O\n0.000000 0.355920 0.419643 O\n0.000000 0.377702 0.746514 O\n0.202083 0.379309 0.274826 O\n0.200354 0.382469 0.601838 O\n0.201960 0.376483 0.941720 O\n0.799646 0.382469 0.601838 O\n0.798040 0.376483 0.941720 O\n0.797917 0.379309 0.274826 O\n0.301692 0.616029 0.057734 O\n0.300687 0.619382 0.394517 O\n0.698308 0.616029 0.057734 O\n0.699313 0.619382 0.394517 O\n0.301469 0.613765 0.724289 O\n0.698531 0.613765 0.724289 O\n0.500000 0.659720 0.249952 O\n0.500000 0.665226 0.914093 O\n0.500000 0.663443 0.579711 O\n0.000000 0.638432 0.190007 O\n0.000000 0.639326 0.869570 O\n0.000000 0.645239 0.534264 O\n0.500000 0.857517 0.706998 O\n0.500000 0.861426 0.039364 O\n0.500000 0.862067 0.371148 O\n0.000000 0.862448 0.412433 O\n0.000000 0.850409 0.074471 O\n0.000000 0.836845 0.744033 O\n0.801382 0.879153 0.221582 O\n0.803118 0.883879 0.890274 O\n0.198618 0.879153 0.221582 O\n0.196882 0.883879 0.890274 O\n0.802233 0.884673 0.559286 O\n0.197767 0.884673 0.559286 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 4.256094244214451,
"density_atomic": 0.09387898885810785,
"volume": 852.1608612648666,
"volume_molar": 6.414790820874823,
"formula_full": "Li4 Cu16 P12 O48",
"formula_reduced": "LiCu4(PO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -529.89539304,
"energy_per_atom": -6.623692413000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -496.9193930400001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0002022,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.195000Z",
"spacegroup": 6
},
{
"id": "mp-1224770",
"created_at": "2022-09-04T14:45:05.032707Z",
"structure_string": "Fe3 Ni1 As4\n1.0\n3.468575 0.000000 0.000000\n0.000000 5.262785 0.000000\n0.000000 0.023115 5.922915\nFe Ni As\n3 1 4\ndirect\n0.500000 0.999621 0.200101 Fe\n0.000000 0.496668 0.706603 Fe\n0.000000 0.997218 0.799272 Fe\n0.500000 0.502836 0.299326 Ni\n0.500000 0.707465 0.908174 As\n0.500000 0.195961 0.586908 As\n0.000000 0.291702 0.079404 As\n0.000000 0.808528 0.420211 As\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Fe",
"Ni",
"As"
],
"chemical_system": "As-Fe-Ni",
"density": 8.077226701003305,
"density_atomic": 0.07399251157895846,
"volume": 108.1190492022032,
"volume_molar": 8.138851664162917,
"formula_full": "Fe3 Ni1 As4",
"formula_reduced": "Fe3NiAs4",
"formula_anonymous": "AB3C4",
"energy": -51.73401114,
"energy_per_atom": -6.4667513925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.73401114,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008374,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.907000Z",
"spacegroup": 6
},
{
"id": "mp-675541",
"created_at": "2022-09-04T14:45:06.084715Z",
"structure_string": "K4 Sn10 Cl24\n1.0\n10.187392 0.000000 0.000000\n0.000000 11.721504 0.000000\n0.000000 5.729121 10.479480\nK Sn Cl\n4 10 24\ndirect\n0.500000 0.618612 0.319333 K\n0.000000 0.297476 0.098284 K\n0.000000 0.990630 0.005324 K\n0.500000 0.015249 0.983120 K\n0.000000 0.490793 0.366114 Sn\n0.500000 0.375865 0.120328 Sn\n0.500000 0.149855 0.516305 Sn\n0.000000 0.110741 0.514839 Sn\n0.229880 0.843071 0.430581 Sn\n0.770120 0.843071 0.430581 Sn\n0.288402 0.714214 0.862687 Sn\n0.711598 0.714214 0.862687 Sn\n0.244997 0.425530 0.717640 Sn\n0.755003 0.425530 0.717640 Sn\n0.288949 0.860002 0.219912 Cl\n0.711051 0.860002 0.219912 Cl\n0.769540 0.486561 0.080407 Cl\n0.230460 0.486561 0.080407 Cl\n0.231638 0.210478 0.916011 Cl\n0.768362 0.210478 0.916011 Cl\n0.257442 0.430968 0.481244 Cl\n0.742558 0.430968 0.481244 Cl\n0.263843 0.087667 0.424878 Cl\n0.736157 0.087667 0.424878 Cl\n0.000000 0.987524 0.300281 Cl\n0.500000 0.147116 0.162972 Cl\n0.233773 0.898714 0.899261 Cl\n0.766227 0.898714 0.899261 Cl\n0.000000 0.866460 0.661863 Cl\n0.500000 0.906936 0.676116 Cl\n0.000000 0.641161 0.470191 Cl\n0.500000 0.724727 0.507384 Cl\n0.000000 0.686422 0.153644 Cl\n0.500000 0.694001 0.006547 Cl\n0.000000 0.465259 0.794788 Cl\n0.500000 0.469431 0.873942 Cl\n0.000000 0.182931 0.684278 Cl\n0.500000 0.216900 0.694506 Cl\n",
"nsites": 38,
"nelements": 3,
"elements": [
"K",
"Sn",
"Cl"
],
"chemical_system": "Cl-K-Sn",
"density": 2.911869542399673,
"density_atomic": 0.030366693478168897,
"volume": 1251.3710136837522,
"volume_molar": 19.831401019440634,
"formula_full": "K4 Sn10 Cl24",
"formula_reduced": "K2Sn5Cl12",
"formula_anonymous": "A2B5C12",
"energy": -146.56786255999998,
"energy_per_atom": -3.8570490147368415,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.83186256,
"band_gap": 2.4961,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.237000Z",
"spacegroup": 6
},
{
"id": "mp-775017",
"created_at": "2022-09-04T14:45:06.360099Z",
"structure_string": "Fe3 Ni1 P4 O16\n1.0\n5.898840 0.000000 0.000000\n0.000000 4.870375 0.000000\n0.000000 0.032743 9.944483\nFe Ni P O\n3 1 4 16\ndirect\n0.000000 0.468043 0.773311 Fe\n0.500000 0.533810 0.226629 Fe\n0.500000 0.967313 0.725423 Fe\n0.000000 0.048466 0.277342 Ni\n0.500000 0.082951 0.403188 P\n0.500000 0.416214 0.904339 P\n0.000000 0.582444 0.101959 P\n0.000000 0.918388 0.592981 P\n0.500000 0.152681 0.553025 O\n0.299148 0.233664 0.328509 O\n0.700852 0.233664 0.328509 O\n0.000000 0.227783 0.617003 O\n0.000000 0.267636 0.114976 O\n0.297073 0.271158 0.828586 O\n0.702927 0.271158 0.828586 O\n0.500000 0.346397 0.053288 O\n0.000000 0.643944 0.950028 O\n0.794877 0.723271 0.173184 O\n0.205123 0.723271 0.173184 O\n0.500000 0.726292 0.880827 O\n0.500000 0.774502 0.382226 O\n0.797620 0.771612 0.669192 O\n0.202380 0.771612 0.669192 O\n0.000000 0.843723 0.444511 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Fe",
"Ni",
"P",
"O"
],
"chemical_system": "Fe-Ni-O-P",
"density": 3.5228331652132923,
"density_atomic": 0.08400400923587109,
"volume": 285.7006495084238,
"volume_molar": 7.16887302734647,
"formula_full": "Fe3 Ni1 P4 O16",
"formula_reduced": "Fe3Ni(PO4)4",
"formula_anonymous": "AB3C4D16",
"energy": -185.18981614,
"energy_per_atom": -7.716242339166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.88881614,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.916000Z",
"spacegroup": 6
},
{
"id": "mp-1247605",
"created_at": "2022-09-04T14:45:06.826401Z",
"structure_string": "Ca32 Ti12 Mn20 O96\n1.0\n10.865151 0.000000 -0.001553\n0.000000 15.229453 0.000000\n-0.001535 0.000000 10.708203\nCa Ti Mn O\n32 12 20 96\ndirect\n0.019421 0.125000 0.496228 Ca\n0.019435 0.125000 0.995943 Ca\n0.022571 0.625000 0.497430 Ca\n0.019420 0.625000 0.994784 Ca\n0.524285 0.125000 0.495572 Ca\n0.524311 0.125000 0.995243 Ca\n0.523554 0.625000 0.495704 Ca\n0.523986 0.625000 0.995146 Ca\n0.480454 0.374706 0.004256 Ca\n0.479380 0.376113 0.505613 Ca\n0.480454 0.875294 0.004256 Ca\n0.479380 0.873887 0.505613 Ca\n0.976026 0.375777 0.002798 Ca\n0.976251 0.375817 0.505128 Ca\n0.976026 0.874223 0.002798 Ca\n0.976251 0.874183 0.505128 Ca\n0.230340 0.375304 0.246906 Ca\n0.229217 0.376531 0.744642 Ca\n0.230340 0.874696 0.246906 Ca\n0.229217 0.873469 0.744643 Ca\n0.725912 0.374830 0.245844 Ca\n0.726417 0.375170 0.744987 Ca\n0.725912 0.875170 0.245844 Ca\n0.726417 0.874830 0.744988 Ca\n0.274215 0.125000 0.253982 Ca\n0.274395 0.125000 0.753788 Ca\n0.274161 0.625000 0.255544 Ca\n0.272884 0.625000 0.751847 Ca\n0.769257 0.125000 0.255179 Ca\n0.769210 0.125000 0.754772 Ca\n0.769063 0.625000 0.254604 Ca\n0.772952 0.625000 0.755124 Ca\n0.998665 0.999905 0.250073 Ti\n0.998436 0.999246 0.749773 Ti\n0.998884 0.499766 0.250407 Ti\n0.251226 0.999832 0.000057 Ti\n0.251063 0.999308 0.500768 Ti\n0.250744 0.499978 0.999217 Ti\n0.251226 0.250168 0.000057 Ti\n0.251063 0.250692 0.500768 Ti\n0.250744 0.750022 0.999217 Ti\n0.998665 0.250095 0.250073 Ti\n0.998436 0.250754 0.749773 Ti\n0.998884 0.750234 0.250407 Ti\n0.000790 0.501361 0.749645 Mn\n0.501517 0.000255 0.251713 Mn\n0.501688 0.000074 0.751608 Mn\n0.500366 0.499519 0.251483 Mn\n0.501552 0.500723 0.750009 Mn\n0.251805 0.501287 0.498889 Mn\n0.748353 0.999842 0.001730 Mn\n0.748312 0.999650 0.501614 Mn\n0.748522 0.499313 0.000202 Mn\n0.750097 0.500546 0.501880 Mn\n0.251805 0.748713 0.498889 Mn\n0.748353 0.250158 0.001730 Mn\n0.748312 0.250350 0.501614 Mn\n0.748522 0.750687 0.000202 Mn\n0.750097 0.749454 0.501880 Mn\n0.000790 0.748639 0.749645 Mn\n0.501517 0.249745 0.251713 Mn\n0.501688 0.249926 0.751608 Mn\n0.500366 0.750481 0.251483 Mn\n0.501552 0.749277 0.750009 Mn\n0.105064 0.270283 0.103893 O\n0.104981 0.269615 0.603688 O\n0.105612 0.770235 0.104917 O\n0.104235 0.770246 0.602553 O\n0.602890 0.270430 0.102455 O\n0.602732 0.270504 0.602349 O\n0.602891 0.770297 0.102634 O\n0.603890 0.770300 0.602940 O\n0.397207 0.230867 0.393977 O\n0.397621 0.230224 0.893945 O\n0.397075 0.728881 0.397264 O\n0.396661 0.730250 0.893136 O\n0.892715 0.230788 0.397511 O\n0.893039 0.231292 0.897539 O\n0.892525 0.730504 0.397341 O\n0.896298 0.729672 0.897472 O\n0.145210 0.230234 0.354053 O\n0.144225 0.230350 0.853703 O\n0.146719 0.730028 0.355563 O\n0.143532 0.729733 0.852666 O\n0.647035 0.229624 0.352405 O\n0.647132 0.229580 0.852582 O\n0.646285 0.729668 0.352804 O\n0.646730 0.729455 0.852669 O\n0.357233 0.269163 0.147641 O\n0.356963 0.268824 0.647664 O\n0.356722 0.769489 0.147265 O\n0.354266 0.770151 0.646899 O\n0.852301 0.269775 0.143862 O\n0.852427 0.269441 0.643880 O\n0.852887 0.769710 0.143960 O\n0.853856 0.770784 0.647342 O\n0.356722 0.480510 0.147265 O\n0.354266 0.479848 0.646899 O\n0.357233 0.980836 0.147641 O\n0.356963 0.981175 0.647664 O\n0.852888 0.480289 0.143960 O\n0.853857 0.479215 0.647341 O\n0.852301 0.980224 0.143862 O\n0.852427 0.980558 0.643880 O\n0.145210 0.019765 0.354053 O\n0.144225 0.019649 0.853703 O\n0.146719 0.519971 0.355563 O\n0.143532 0.520266 0.852666 O\n0.647034 0.020375 0.352405 O\n0.647131 0.020419 0.852582 O\n0.646284 0.520331 0.352804 O\n0.646729 0.520544 0.852669 O\n0.397207 0.019132 0.393977 O\n0.397621 0.019775 0.893945 O\n0.397075 0.521118 0.397264 O\n0.396661 0.519749 0.893136 O\n0.892714 0.019211 0.397512 O\n0.893038 0.018707 0.897539 O\n0.892525 0.519495 0.397341 O\n0.896298 0.520327 0.897472 O\n0.105612 0.479764 0.104918 O\n0.104235 0.479753 0.602553 O\n0.105064 0.979716 0.103893 O\n0.104981 0.980384 0.603688 O\n0.602891 0.479702 0.102633 O\n0.603890 0.479699 0.602939 O\n0.602890 0.979569 0.102456 O\n0.602732 0.979495 0.602349 O\n0.008691 0.375038 0.287335 O\n0.008999 0.377386 0.786302 O\n0.008692 0.874962 0.287335 O\n0.009000 0.872614 0.786302 O\n0.510647 0.374942 0.290675 O\n0.510284 0.375258 0.790214 O\n0.510647 0.875058 0.290675 O\n0.510284 0.874742 0.790214 O\n0.490097 0.125000 0.210402 O\n0.490288 0.125000 0.710324 O\n0.489751 0.625000 0.210802 O\n0.490207 0.625000 0.709859 O\n0.990856 0.125000 0.212504 O\n0.990587 0.125000 0.712765 O\n0.992209 0.625000 0.213258 O\n0.988796 0.625000 0.709564 O\n0.240796 0.125000 0.037040 O\n0.241097 0.125000 0.536934 O\n0.240898 0.625000 0.036727 O\n0.240270 0.625000 0.539761 O\n0.739412 0.125000 0.040831 O\n0.739198 0.125000 0.540726 O\n0.740341 0.625000 0.039697 O\n0.738918 0.625000 0.540538 O\n0.258942 0.377457 0.462997 O\n0.259353 0.374995 0.962585 O\n0.258943 0.872543 0.462998 O\n0.259354 0.875005 0.962586 O\n0.760137 0.375231 0.460649 O\n0.759538 0.374993 0.960122 O\n0.760137 0.874769 0.460649 O\n0.759538 0.875007 0.960123 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 4.209338306283954,
"density_atomic": 0.09029907978084213,
"volume": 1771.8895960880614,
"volume_molar": 6.669105349263657,
"formula_full": "Ca32 Ti12 Mn20 O96",
"formula_reduced": "Ca8Ti3Mn5O24",
"formula_anonymous": "A3B5C8D24",
"energy": -1279.7097789099998,
"energy_per_atom": -7.998186118187499,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1180.39777891,
"band_gap": 0.5830000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 59.999949,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.608000Z",
"spacegroup": 6
},
{
"id": "mp-1219279",
"created_at": "2022-09-04T14:45:06.811975Z",
"structure_string": "Sm12 Co4 Si6\n1.0\n4.437722 0.000000 0.000000\n0.000000 11.568143 0.000000\n0.000000 5.762087 10.138218\nSm Co Si\n12 4 6\ndirect\n0.000000 0.235274 0.774235 Sm\n0.000000 0.767747 0.001754 Sm\n0.000000 0.000015 0.230769 Sm\n0.500000 0.758791 0.231583 Sm\n0.500000 0.232646 0.011002 Sm\n0.500000 0.007268 0.765937 Sm\n0.000000 0.857578 0.624863 Sm\n0.000000 0.622806 0.511225 Sm\n0.000000 0.509464 0.866187 Sm\n0.500000 0.138121 0.375552 Sm\n0.500000 0.385015 0.478338 Sm\n0.500000 0.476506 0.140636 Sm\n0.750284 0.000140 0.000478 Co\n0.249716 0.000140 0.000478 Co\n0.000000 0.562044 0.285387 Co\n0.000000 0.289570 0.148479 Co\n0.000000 0.336989 0.327433 Si\n0.500000 0.666023 0.666857 Si\n0.000000 0.151211 0.560814 Si\n0.500000 0.440037 0.711773 Si\n0.500000 0.713963 0.845552 Si\n0.500000 0.848649 0.440667 Si\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sm",
"Co",
"Si"
],
"chemical_system": "Co-Si-Sm",
"density": 7.046509953982309,
"density_atomic": 0.042270493122207084,
"volume": 520.4576141659004,
"volume_molar": 14.24667732782192,
"formula_full": "Sm12 Co4 Si6",
"formula_reduced": "Sm6Co2Si3",
"formula_anonymous": "A2B3C6",
"energy": -126.73556975,
"energy_per_atom": -5.760707715909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.16156975,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1286258,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.604000Z",
"spacegroup": 6
},
{
"id": "mp-707515",
"created_at": "2022-09-04T14:45:09.391789Z",
"structure_string": "Mg16 Si8 H1 O32\n1.0\n11.657463 0.000000 0.000000\n0.000000 5.778187 0.000000\n0.000000 0.026719 8.404392\nMg Si H O\n16 8 1 32\ndirect\n0.500000 0.749939 0.782833 Mg\n0.500000 0.250257 0.217258 Mg\n0.251756 0.248352 0.249111 Mg\n0.748244 0.248352 0.249111 Mg\n0.877295 0.000629 0.999337 Mg\n0.122866 0.499409 0.998918 Mg\n0.122705 0.000629 0.999337 Mg\n0.877134 0.499409 0.998918 Mg\n0.000000 0.243678 0.274794 Mg\n0.000000 0.758560 0.728457 Mg\n0.748600 0.751931 0.751138 Mg\n0.251400 0.751931 0.751138 Mg\n0.379479 0.499523 0.500743 Mg\n0.620678 0.000423 0.500634 Mg\n0.620521 0.499523 0.500743 Mg\n0.379322 0.000423 0.500634 Mg\n0.630079 0.749864 0.133394 Si\n0.369921 0.749864 0.133394 Si\n0.369782 0.250137 0.866700 Si\n0.630218 0.250137 0.866700 Si\n0.133976 0.254452 0.634551 Si\n0.866024 0.254452 0.634551 Si\n0.859841 0.745903 0.360771 Si\n0.140159 0.745903 0.360771 Si\n0.000000 0.533400 0.493052 H\n0.500000 0.750357 0.035131 O\n0.500000 0.249658 0.965073 O\n0.500000 0.750049 0.537474 O\n0.500000 0.249892 0.462918 O\n0.740291 0.751161 0.006984 O\n0.259709 0.751161 0.006984 O\n0.259875 0.248984 0.993542 O\n0.740125 0.248984 0.993542 O\n0.874540 0.987177 0.260595 O\n0.128554 0.507003 0.255460 O\n0.127955 0.493339 0.742893 O\n0.873997 0.013631 0.739588 O\n0.126003 0.013631 0.739588 O\n0.872045 0.493339 0.742893 O\n0.871446 0.507003 0.255460 O\n0.125460 0.987177 0.260595 O\n0.000000 0.274305 0.532030 O\n0.000000 0.713836 0.468527 O\n0.000000 0.249136 0.032501 O\n0.000000 0.751094 0.967651 O\n0.241198 0.251670 0.505139 O\n0.758802 0.251670 0.505139 O\n0.756914 0.748667 0.494802 O\n0.243086 0.748667 0.494802 O\n0.372386 0.488951 0.758130 O\n0.627640 0.012534 0.757418 O\n0.627749 0.987382 0.242946 O\n0.372466 0.511316 0.242379 O\n0.627534 0.511316 0.242379 O\n0.372251 0.987382 0.242946 O\n0.372360 0.012534 0.757418 O\n0.627614 0.488951 0.758130 O\n",
"nsites": 57,
"nelements": 4,
"elements": [
"Mg",
"Si",
"H",
"O"
],
"chemical_system": "H-Mg-O-Si",
"density": 3.304446207174179,
"density_atomic": 0.10068688763019612,
"volume": 566.1114504735732,
"volume_molar": 5.981057615087065,
"formula_full": "Mg16 Si8 H1 O32",
"formula_reduced": "Mg16Si8HO32",
"formula_anonymous": "AB8C16D32",
"energy": -404.32589722,
"energy_per_atom": -7.093436793333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -382.34189722,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007655,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.903000Z",
"spacegroup": 6
},
{
"id": "mp-759196",
"created_at": "2022-09-04T14:45:07.491648Z",
"structure_string": "Li6 Fe4 Co6 O20\n1.0\n2.876584 0.000000 0.000000\n0.000000 5.258028 0.000000\n0.000000 1.603445 23.284320\nLi Fe Co O\n6 4 6 20\ndirect\n0.000000 0.801904 0.604166 Li\n0.500000 0.794054 0.100852 Li\n0.000000 0.436217 0.787746 Li\n0.500000 0.159785 0.912884 Li\n0.500000 0.428866 0.286528 Li\n0.000000 0.168740 0.411155 Li\n0.000000 0.902868 0.301452 Fe\n0.000000 0.499405 0.503907 Fe\n0.000000 0.305962 0.095829 Fe\n0.500000 0.092018 0.198471 Fe\n0.500000 0.907979 0.800493 Co\n0.000000 0.693914 0.896123 Co\n0.500000 0.510808 0.995099 Co\n0.500000 0.688442 0.401816 Co\n0.500000 0.296627 0.604426 Co\n0.000000 0.102885 0.701969 Co\n0.500000 0.999124 0.653174 O\n0.500000 0.793598 0.942557 O\n0.000000 0.808946 0.754579 O\n0.000000 0.978923 0.144820 O\n0.000000 0.805237 0.446496 O\n0.500000 0.594559 0.846357 O\n0.500000 0.780137 0.254367 O\n0.500000 0.607234 0.557695 O\n0.000000 0.394239 0.947333 O\n0.000000 0.569727 0.356201 O\n0.000000 0.400859 0.649997 O\n0.000000 0.628793 0.039863 O\n0.500000 0.383916 0.450068 O\n0.500000 0.208963 0.750577 O\n0.500000 0.425432 0.142425 O\n0.000000 0.182896 0.559391 O\n0.000000 0.010220 0.848957 O\n0.000000 0.222427 0.251302 O\n0.500000 0.215395 0.042954 O\n0.500000 0.001264 0.357911 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-Li-O",
"density": 4.42560069772764,
"density_atomic": 0.10222073198752263,
"volume": 352.1790472444892,
"volume_molar": 5.89131054230279,
"formula_full": "Li6 Fe4 Co6 O20",
"formula_reduced": "Li3Fe2Co3O10",
"formula_anonymous": "A2B3C3D10",
"energy": -244.47081177,
"energy_per_atom": -6.790855882500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.87881177,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.1986671,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.068000Z",
"spacegroup": 6
}
]
}