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=-nelements&page=45",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=43",
"results": [
{
"id": "mp-1248208",
"created_at": "2022-09-04T14:45:08.881725Z",
"structure_string": "Na6 Ca6 Zr4 Si8 O30 F6\n1.0\n8.963994 -0.618302 0.285893\n-0.553996 10.086787 0.972208\n0.410804 1.028293 10.007834\nNa Ca Zr Si O F\n6 6 4 8 30 6\ndirect\n0.164052 0.534046 0.200748 Na\n0.177177 0.213254 0.355662 Na\n0.424599 0.845191 0.390551 Na\n0.575401 0.154809 0.609449 Na\n0.822823 0.786746 0.644338 Na\n0.835948 0.465954 0.799252 Na\n0.166618 0.515796 0.569796 Ca\n0.149209 0.063052 0.039394 Ca\n0.396980 0.358387 0.977647 Ca\n0.603020 0.641613 0.022353 Ca\n0.850791 0.936948 0.960606 Ca\n0.833382 0.484204 0.430204 Ca\n0.380229 0.851528 0.061219 Zr\n0.450750 0.488331 0.328156 Zr\n0.549250 0.511669 0.671844 Zr\n0.619771 0.148472 0.938781 Zr\n0.751964 0.379478 0.134875 Si\n0.832336 0.945204 0.348224 Si\n0.087246 0.786214 0.849818 Si\n0.949743 0.186481 0.705476 Si\n0.050257 0.813519 0.294524 Si\n0.912754 0.213786 0.150182 Si\n0.167664 0.054796 0.651776 Si\n0.248036 0.620522 0.865125 Si\n0.153366 0.854722 0.975208 O\n0.033584 0.133346 0.572359 O\n0.141010 0.890121 0.701533 O\n0.290927 0.513300 0.771403 O\n0.096175 0.237120 0.135804 O\n0.032874 0.649152 0.337622 O\n0.932420 0.896691 0.193250 O\n0.238287 0.427091 0.400815 O\n0.379674 0.707666 0.930697 O\n0.415794 0.461390 0.144723 O\n0.221081 0.886011 0.234864 O\n0.557283 0.291155 0.795953 O\n0.488481 0.706501 0.580636 O\n0.413894 0.606054 0.505007 O\n0.399167 0.079811 0.018331 O\n0.600833 0.920189 0.981669 O\n0.586106 0.393946 0.494993 O\n0.511519 0.293499 0.419364 O\n0.442717 0.708845 0.204047 O\n0.778919 0.113989 0.765136 O\n0.584206 0.538610 0.855277 O\n0.620326 0.292334 0.069303 O\n0.761713 0.572909 0.599185 O\n0.067580 0.103309 0.806750 O\n0.967126 0.350848 0.662378 O\n0.903825 0.762880 0.864196 O\n0.709073 0.486700 0.228597 O\n0.858990 0.109879 0.298467 O\n0.966416 0.866654 0.427641 O\n0.846634 0.145278 0.024792 O\n0.155038 0.505750 0.996058 F\n0.263526 0.047898 0.499921 F\n0.325730 0.125040 0.698698 F\n0.674270 0.874960 0.301302 F\n0.736474 0.952102 0.500079 F\n0.844962 0.494250 0.003942 F\n",
"nsites": 60,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Zr",
"Si",
"O",
"F"
],
"chemical_system": "Ca-F-Na-O-Si-Zr",
"density": 2.9113078826358,
"density_atomic": 0.06734737139506128,
"volume": 890.9033679731697,
"volume_molar": 8.941909142487505,
"formula_full": "Na6 Ca6 Zr4 Si8 O30 F6",
"formula_reduced": "Na3Ca3Zr2Si4(O5F)3",
"formula_anonymous": "A2B3C3D3E4F15",
"energy": -429.03788498,
"energy_per_atom": -7.150631416333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -412.31588498,
"band_gap": 3.0164,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003182,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.353000Z",
"spacegroup": 2
},
{
"id": "mp-1221075",
"created_at": "2022-09-04T14:45:19.516290Z",
"structure_string": "Na4 Ca4 Mg4 Fe4 Si16 O48\n1.0\n0.000210 -8.976331 0.000098\n-0.097145 -0.000114 10.678165\n-9.390447 0.000248 -2.560103\nNa Ca Mg Fe Si O\n4 4 4 4 16 48\ndirect\n0.798889 0.625001 0.500003 Na\n0.298908 0.874988 0.999978 Na\n0.798927 0.125029 0.500019 Na\n0.298906 0.375005 0.999989 Na\n0.198654 0.375024 0.500014 Ca\n0.698691 0.624987 0.000000 Ca\n0.198682 0.875004 0.500005 Ca\n0.698688 0.124984 0.999987 Ca\n0.406682 0.625018 0.500030 Mg\n0.906696 0.875010 0.999993 Mg\n0.406656 0.125009 0.500017 Mg\n0.906699 0.375005 0.000007 Mg\n0.600998 0.875012 0.499986 Fe\n0.101021 0.125061 0.000008 Fe\n0.600853 0.374953 0.499985 Fe\n0.101025 0.625034 0.000028 Fe\n0.091328 0.720711 0.712454 Si\n0.591330 0.970734 0.212469 Si\n0.091329 0.220741 0.712470 Si\n0.591354 0.470725 0.212466 Si\n0.091374 0.529262 0.287545 Si\n0.591351 0.779260 0.787510 Si\n0.091365 0.029270 0.287532 Si\n0.591330 0.279280 0.787525 Si\n0.908635 0.276948 0.288698 Si\n0.408581 0.526950 0.788645 Si\n0.908626 0.776933 0.288697 Si\n0.408609 0.026947 0.788666 Si\n0.908558 0.473039 0.711349 Si\n0.408624 0.723037 0.211324 Si\n0.908608 0.973042 0.711310 Si\n0.408599 0.223044 0.211329 Si\n0.015512 0.574072 0.647138 O\n0.515545 0.824096 0.147108 O\n0.015585 0.074084 0.647136 O\n0.515542 0.324087 0.147111 O\n0.015591 0.175893 0.352896 O\n0.515542 0.425915 0.852884 O\n0.015550 0.675890 0.352919 O\n0.515584 0.925918 0.852868 O\n0.988598 0.421422 0.347566 O\n0.488471 0.671442 0.847520 O\n0.988483 0.921430 0.347515 O\n0.488453 0.171440 0.847515 O\n0.988552 0.828558 0.652419 O\n0.488463 0.078558 0.152471 O\n0.988443 0.328559 0.652492 O\n0.488563 0.578565 0.152406 O\n0.249466 0.726741 0.637633 O\n0.749492 0.976793 0.137643 O\n0.249415 0.226820 0.637568 O\n0.749536 0.476774 0.137662 O\n0.249532 0.523226 0.362361 O\n0.749500 0.773210 0.862340 O\n0.249490 0.023213 0.362360 O\n0.749444 0.273209 0.862413 O\n0.747019 0.276303 0.361181 O\n0.247010 0.526304 0.861208 O\n0.747007 0.776304 0.361187 O\n0.247057 0.026303 0.861215 O\n0.746964 0.473692 0.638826 O\n0.247011 0.723700 0.138813 O\n0.747027 0.973717 0.638806 O\n0.246991 0.223702 0.138805 O\n0.081476 0.758224 0.885759 O\n0.581484 0.008230 0.385759 O\n0.081492 0.258224 0.885767 O\n0.581476 0.508217 0.385754 O\n0.081485 0.491790 0.114241 O\n0.581479 0.741789 0.614230 O\n0.081484 0.991789 0.114230 O\n0.581479 0.241783 0.614237 O\n0.915407 0.233325 0.115235 O\n0.415367 0.483341 0.615228 O\n0.915413 0.733319 0.115231 O\n0.415391 0.983343 0.615229 O\n0.915337 0.516635 0.884797 O\n0.415411 0.766672 0.384757 O\n0.915397 0.016657 0.884763 O\n0.415405 0.266674 0.384761 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Mg",
"Fe",
"Si",
"O"
],
"chemical_system": "Ca-Fe-Mg-Na-O-Si",
"density": 3.294545938796322,
"density_atomic": 0.08866095628717806,
"volume": 902.3137506082755,
"volume_molar": 6.792325519808214,
"formula_full": "Na4 Ca4 Mg4 Fe4 Si16 O48",
"formula_reduced": "NaCaMgFe(SiO3)4",
"formula_anonymous": "ABCDE4F12",
"energy": -621.06677879,
"energy_per_atom": -7.7633347348749995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -579.06677879,
"band_gap": 2.9279,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.42e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.749000Z",
"spacegroup": 5
},
{
"id": "mp-772306",
"created_at": "2022-09-04T14:45:19.634577Z",
"structure_string": "Na10 Li2 Fe4 P4 C4 O28\n1.0\n6.602551 0.000000 0.000000\n-0.088220 8.987990 0.000000\n-0.035210 -0.176263 10.382001\nNa Li Fe P C O\n10 2 4 4 4 28\ndirect\n0.246092 0.917561 0.629464 Na\n0.248608 0.916845 0.130985 Na\n0.498656 0.739971 0.374278 Na\n0.001065 0.739492 0.874662 Na\n0.499281 0.738937 0.874243 Na\n0.501344 0.260029 0.625722 Na\n0.500719 0.261063 0.125757 Na\n0.998935 0.260508 0.125338 Na\n0.753908 0.082439 0.370536 Na\n0.751392 0.083155 0.869015 Na\n0.004032 0.731710 0.372588 Li\n0.995969 0.268290 0.627412 Li\n0.750090 0.644412 0.641178 Fe\n0.751938 0.644938 0.143772 Fe\n0.249910 0.355588 0.358822 Fe\n0.248062 0.355062 0.856228 Fe\n0.243323 0.585257 0.598279 P\n0.249881 0.586448 0.101406 P\n0.756677 0.414743 0.401721 P\n0.750119 0.413552 0.898594 P\n0.757124 0.942659 0.615441 C\n0.750711 0.939689 0.116573 C\n0.242876 0.057341 0.384559 C\n0.249289 0.060311 0.883427 C\n0.234849 0.912772 0.391440 O\n0.251586 0.916636 0.891269 O\n0.750181 0.879019 0.727025 O\n0.751882 0.876920 0.228867 O\n0.755126 0.859714 0.511379 O\n0.751840 0.856732 0.012871 O\n0.061385 0.682051 0.643564 O\n0.436858 0.675507 0.640640 O\n0.064323 0.681437 0.145268 O\n0.440080 0.681146 0.142021 O\n0.238479 0.571693 0.448155 O\n0.763917 0.571704 0.342258 O\n0.247213 0.567044 0.951917 O\n0.749966 0.567264 0.835417 O\n0.236083 0.428296 0.657742 O\n0.761521 0.428307 0.551845 O\n0.250034 0.432736 0.164583 O\n0.752787 0.432956 0.048083 O\n0.563142 0.324493 0.359360 O\n0.938615 0.317949 0.356436 O\n0.559920 0.318854 0.857979 O\n0.935677 0.318563 0.854732 O\n0.244874 0.140286 0.488621 O\n0.248160 0.143268 0.987129 O\n0.249819 0.120981 0.272975 O\n0.248118 0.123080 0.771133 O\n0.765151 0.087228 0.608560 O\n0.748414 0.083364 0.108731 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.9299181472182205,
"density_atomic": 0.08440106606330287,
"volume": 616.1059619910336,
"volume_molar": 7.135147742663874,
"formula_full": "Na10 Li2 Fe4 P4 C4 O28",
"formula_reduced": "Na5LiFe2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -366.80485366,
"energy_per_atom": -7.053939493461538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.54485366,
"band_gap": 3.6191,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0001125,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.654000Z",
"spacegroup": 2
},
{
"id": "mp-1194882",
"created_at": "2022-09-04T14:47:39.037438Z",
"structure_string": "Ba4 Mn4 P4 Cl4 O16 F4\n1.0\n8.710321 0.000000 0.000000\n0.000000 7.346113 0.000000\n0.000000 2.725395 8.640758\nBa Mn P Cl O F\n4 4 4 4 16 4\ndirect\n0.768308 0.041972 0.115416 Ba\n0.268308 0.958028 0.384584 Ba\n0.231692 0.958028 0.884584 Ba\n0.731692 0.041972 0.615416 Ba\n0.998592 0.388677 0.774002 Mn\n0.498592 0.611323 0.725998 Mn\n0.001408 0.611323 0.225998 Mn\n0.501408 0.388677 0.274002 Mn\n0.751450 0.552742 0.987909 P\n0.251450 0.447258 0.512091 P\n0.248550 0.447258 0.012091 P\n0.748550 0.552742 0.487909 P\n0.033843 0.767623 0.672463 Cl\n0.533843 0.232377 0.827537 Cl\n0.966157 0.232377 0.327537 Cl\n0.466157 0.767623 0.172463 Cl\n0.651510 0.411172 0.112044 O\n0.151510 0.588828 0.387956 O\n0.348490 0.588828 0.887956 O\n0.848490 0.411172 0.612044 O\n0.853743 0.417022 0.928781 O\n0.353743 0.582978 0.571219 O\n0.146257 0.582978 0.071219 O\n0.646257 0.417022 0.428781 O\n0.655124 0.686871 0.856070 O\n0.155124 0.313129 0.643930 O\n0.344876 0.313129 0.143930 O\n0.844876 0.686871 0.356070 O\n0.846049 0.683836 0.059313 O\n0.346049 0.316164 0.440687 O\n0.153951 0.316164 0.940687 O\n0.653951 0.683836 0.559313 O\n0.930209 0.091722 0.844240 F\n0.430209 0.908278 0.655760 F\n0.069791 0.908278 0.155760 F\n0.569791 0.091722 0.344240 F\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Ba",
"Mn",
"P",
"Cl",
"O",
"F"
],
"chemical_system": "Ba-Cl-F-Mn-O-P",
"density": 4.104828031440691,
"density_atomic": 0.06511167891972104,
"volume": 552.8962022986066,
"volume_molar": 9.248940988643456,
"formula_full": "Ba4 Mn4 P4 Cl4 O16 F4",
"formula_reduced": "BaMnPClO4F",
"formula_anonymous": "ABCDEF4",
"energy": -262.72567218,
"energy_per_atom": -7.297935338333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.75767218,
"band_gap": 2.4601,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9995821,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.739000Z",
"spacegroup": 14
},
{
"id": "mp-773113",
"created_at": "2022-09-04T14:47:39.520894Z",
"structure_string": "H48 Ru4 S4 N16 Cl8 O8\n1.0\n7.422557 0.000000 0.000000\n0.000000 9.403715 0.000000\n0.000000 0.000000 14.179456\nH Ru S N Cl O\n48 4 4 16 8 8\ndirect\n0.057830 0.663527 0.023210 H\n0.442170 0.663527 0.023210 H\n0.999291 0.206305 0.049232 H\n0.500709 0.206305 0.049232 H\n0.099483 0.364242 0.058154 H\n0.400517 0.364242 0.058154 H\n0.034594 0.936694 0.135188 H\n0.465406 0.936694 0.135188 H\n0.461553 0.790709 0.199413 H\n0.038447 0.790709 0.199413 H\n0.599097 0.923759 0.229075 H\n0.900903 0.923759 0.229075 H\n0.099097 0.423759 0.270925 H\n0.400903 0.423759 0.270925 H\n0.538447 0.290709 0.300587 H\n0.961553 0.290709 0.300587 H\n0.965406 0.436694 0.364812 H\n0.534594 0.436694 0.364812 H\n0.900517 0.864242 0.441846 H\n0.599483 0.864242 0.441846 H\n0.000709 0.706305 0.450768 H\n0.499291 0.706305 0.450768 H\n0.557830 0.163527 0.476790 H\n0.942170 0.163527 0.476790 H\n0.057830 0.836473 0.523210 H\n0.442170 0.836473 0.523210 H\n0.999291 0.293695 0.549232 H\n0.500709 0.293695 0.549232 H\n0.099483 0.135758 0.558154 H\n0.400517 0.135758 0.558154 H\n0.034594 0.563306 0.635188 H\n0.465406 0.563306 0.635188 H\n0.038447 0.709291 0.699413 H\n0.461553 0.709291 0.699413 H\n0.599097 0.576241 0.729075 H\n0.900903 0.576241 0.729075 H\n0.099097 0.076241 0.770925 H\n0.400903 0.076241 0.770925 H\n0.538447 0.209291 0.800587 H\n0.961553 0.209291 0.800587 H\n0.534594 0.063306 0.864812 H\n0.965406 0.063306 0.864812 H\n0.599483 0.635758 0.941846 H\n0.900517 0.635758 0.941846 H\n0.499291 0.793695 0.950768 H\n0.000709 0.793695 0.950768 H\n0.557830 0.336473 0.976790 H\n0.942170 0.336473 0.976790 H\n0.750000 0.780113 0.085277 Ru\n0.250000 0.280113 0.414723 Ru\n0.750000 0.719887 0.585277 Ru\n0.250000 0.219887 0.914723 Ru\n0.750000 0.592303 0.166512 S\n0.250000 0.092303 0.333488 S\n0.750000 0.907697 0.666512 S\n0.250000 0.407697 0.833488 S\n0.049383 0.290534 0.011439 N\n0.450617 0.290534 0.011439 N\n0.545185 0.868145 0.173234 N\n0.954815 0.868145 0.173234 N\n0.045185 0.368145 0.326766 N\n0.454815 0.368145 0.326766 N\n0.950617 0.790534 0.488561 N\n0.549383 0.790534 0.488561 N\n0.049383 0.209466 0.511439 N\n0.450617 0.209466 0.511439 N\n0.545185 0.631855 0.673234 N\n0.954815 0.631855 0.673234 N\n0.045185 0.131855 0.826766 N\n0.454815 0.131855 0.826766 N\n0.549383 0.709466 0.988561 N\n0.950617 0.709466 0.988561 N\n0.750000 0.007585 0.003926 Cl\n0.250000 0.565871 0.150877 Cl\n0.750000 0.065871 0.349123 Cl\n0.250000 0.507585 0.496074 Cl\n0.750000 0.492415 0.503926 Cl\n0.250000 0.934129 0.650877 Cl\n0.750000 0.434129 0.849123 Cl\n0.250000 0.992415 0.996074 Cl\n0.750000 0.445797 0.130218 O\n0.250000 0.101604 0.230071 O\n0.750000 0.601604 0.269929 O\n0.250000 0.945797 0.369782 O\n0.750000 0.054203 0.630218 O\n0.250000 0.398396 0.730071 O\n0.750000 0.898396 0.769929 O\n0.250000 0.554203 0.869782 O\n",
"nsites": 88,
"nelements": 6,
"elements": [
"H",
"Ru",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-H-N-O-Ru-S",
"density": 2.0412739983882138,
"density_atomic": 0.0889139907176861,
"volume": 989.7205073092699,
"volume_molar": 6.772995690994356,
"formula_full": "H48 Ru4 S4 N16 Cl8 O8",
"formula_reduced": "H12RuSN4(ClO)2",
"formula_anonymous": "ABC2D2E4F12",
"energy": -471.9992257500001,
"energy_per_atom": -5.36362756534091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -455.81522575,
"band_gap": 1.9291,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004209,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.188000Z",
"spacegroup": 62
},
{
"id": "mp-1214427",
"created_at": "2022-09-04T14:45:21.043195Z",
"structure_string": "Ba2 Er2 Al6 Si2 N8 O6\n1.0\n3.068920 -5.315525 0.000000\n3.068920 5.315525 0.000000\n0.000000 0.000000 10.147746\nBa Er Al Si N O\n2 2 6 2 8 6\ndirect\n0.666667 0.333333 0.553107 Ba\n0.333333 0.666667 0.053107 Ba\n0.666667 0.333333 0.937490 Er\n0.333333 0.666667 0.437490 Er\n0.165414 0.330829 0.737927 Al\n0.165414 0.834586 0.737927 Al\n0.834586 0.669171 0.237927 Al\n0.669171 0.834586 0.737927 Al\n0.834586 0.165414 0.237927 Al\n0.330829 0.165414 0.237927 Al\n0.000000 0.000000 0.000713 Si\n0.000000 0.000000 0.500713 Si\n0.000000 0.000000 0.819180 N\n0.000000 0.000000 0.319180 N\n0.154242 0.308484 0.556681 N\n0.154242 0.845758 0.556681 N\n0.845758 0.691516 0.056681 N\n0.691516 0.845758 0.556681 N\n0.845758 0.154242 0.056681 N\n0.308484 0.154242 0.056681 N\n0.489496 0.978992 0.793038 O\n0.489496 0.510504 0.793038 O\n0.510504 0.021008 0.293038 O\n0.021008 0.510504 0.793038 O\n0.510504 0.489496 0.293038 O\n0.978992 0.489496 0.293038 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Ba",
"Er",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-Ba-Er-N-O-Si",
"density": 5.192500432560123,
"density_atomic": 0.07853116343517748,
"volume": 331.07875730710856,
"volume_molar": 7.66847261211264,
"formula_full": "Ba2 Er2 Al6 Si2 N8 O6",
"formula_reduced": "BaErAl3SiN4O3",
"formula_anonymous": "ABCD3E3F4",
"energy": -204.06934379,
"energy_per_atom": -7.848820915,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.05934379,
"band_gap": 2.6118999999999994,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.949000Z",
"spacegroup": 186
},
{
"id": "mp-1233872",
"created_at": "2022-09-04T14:46:22.130827Z",
"structure_string": "Mg1 Fe3 Ni2 Sb1 P6 O24\n1.0\n8.689920 -0.060767 -0.042895\n4.323817 7.538108 -0.042893\n4.323817 2.484348 7.117083\nMg Fe Ni Sb P O\n1 3 2 1 6 24\ndirect\n0.124238 0.124238 0.124238 Mg\n0.245708 0.245708 0.245707 Fe\n0.363273 0.363273 0.363273 Fe\n0.643224 0.643225 0.643224 Fe\n0.993957 0.993961 0.993961 Ni\n0.500048 0.500046 0.500047 Ni\n0.846035 0.846035 0.846035 Sb\n0.044633 0.743726 0.440989 P\n0.440990 0.044633 0.743726 P\n0.743726 0.440990 0.044633 P\n0.250517 0.544610 0.940469 P\n0.544610 0.940469 0.250517 P\n0.940470 0.250517 0.544610 P\n0.107047 0.309317 0.494683 O\n0.309317 0.494682 0.107047 O\n0.048121 0.892694 0.246071 O\n0.494683 0.107047 0.309317 O\n0.014131 0.829264 0.578948 O\n0.244388 0.591930 0.430504 O\n0.246071 0.048121 0.892694 O\n0.430504 0.244388 0.591931 O\n0.190825 0.379777 0.993001 O\n0.591931 0.430503 0.244389 O\n0.087798 0.738769 0.932755 O\n0.379777 0.993000 0.190825 O\n0.578949 0.014131 0.829264 O\n0.892694 0.246072 0.048121 O\n0.405909 0.564979 0.747474 O\n0.829263 0.578949 0.014131 O\n0.564979 0.747474 0.405909 O\n0.738769 0.932755 0.087798 O\n0.747474 0.405909 0.564978 O\n0.993001 0.190825 0.379777 O\n0.514662 0.893266 0.660384 O\n0.932755 0.087798 0.738769 O\n0.660384 0.514663 0.893266 O\n0.893266 0.660385 0.514663 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"Fe",
"Ni",
"Sb",
"P",
"O"
],
"chemical_system": "Fe-Mg-Ni-O-P-Sb",
"density": 3.536294404295645,
"density_atomic": 0.0787312681326117,
"volume": 469.9530552166227,
"volume_molar": 7.64898229488258,
"formula_full": "Mg1 Fe3 Ni2 Sb1 P6 O24",
"formula_reduced": "MgFe3Ni2Sb(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -277.37710729,
"energy_per_atom": -7.496678575405406,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -249.03910729,
"band_gap": 0.1364,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.288000Z",
"spacegroup": 146
},
{
"id": "mp-699466",
"created_at": "2022-09-04T14:47:41.958730Z",
"structure_string": "Zn4 P4 H28 C8 N16 O20\n1.0\n5.153989 0.000000 0.000000\n0.000000 10.732437 0.000000\n0.000000 1.449880 13.742838\nZn P H C N O\n4 4 28 8 16 20\ndirect\n0.203702 0.642114 0.999318 Zn\n0.703702 0.857886 0.000682 Zn\n0.796298 0.357886 0.000682 Zn\n0.296298 0.142114 0.999318 Zn\n0.225023 0.881500 0.125802 P\n0.725023 0.618500 0.874198 P\n0.774977 0.118500 0.874198 P\n0.274977 0.381500 0.125802 P\n0.997490 0.930539 0.446245 H\n0.497490 0.569461 0.553755 H\n0.002510 0.069461 0.553755 H\n0.502510 0.430539 0.446245 H\n0.155503 0.886188 0.340019 H\n0.655503 0.613812 0.659981 H\n0.844497 0.113812 0.659981 H\n0.344497 0.386188 0.340019 H\n0.453297 0.984543 0.269230 H\n0.953297 0.515457 0.730770 H\n0.546703 0.015457 0.730770 H\n0.046703 0.484543 0.269230 H\n0.901459 0.268298 0.348619 H\n0.401459 0.231702 0.651381 H\n0.098541 0.731702 0.651381 H\n0.598541 0.768298 0.348619 H\n0.637249 0.211709 0.425476 H\n0.137249 0.288291 0.574524 H\n0.362751 0.788291 0.574524 H\n0.862751 0.711709 0.425476 H\n0.980737 0.180736 0.209982 H\n0.480737 0.319264 0.790018 H\n0.019263 0.819264 0.790018 H\n0.519263 0.680736 0.209982 H\n0.771518 0.062918 0.172257 H\n0.271518 0.437082 0.827743 H\n0.228482 0.937082 0.827743 H\n0.728482 0.562918 0.172257 H\n0.311447 0.037497 0.398498 C\n0.811447 0.462503 0.601502 C\n0.688553 0.962503 0.601502 C\n0.188553 0.537497 0.398498 C\n0.685182 0.129004 0.302072 C\n0.185182 0.370996 0.697928 C\n0.314818 0.870996 0.697928 C\n0.814818 0.629004 0.302072 C\n0.146535 0.940842 0.397116 N\n0.646535 0.559158 0.602884 N\n0.853465 0.059158 0.602884 N\n0.353465 0.440842 0.397116 N\n0.486798 0.045804 0.320550 N\n0.986798 0.454196 0.679450 N\n0.513202 0.954196 0.679450 N\n0.013202 0.545804 0.320550 N\n0.747663 0.210215 0.364742 N\n0.247663 0.289785 0.635258 N\n0.252337 0.789785 0.635258 N\n0.752337 0.710215 0.364742 N\n0.821384 0.123535 0.221125 N\n0.321384 0.376465 0.778875 N\n0.178616 0.876465 0.778875 N\n0.678616 0.623535 0.221125 N\n0.429953 0.608323 0.892688 O\n0.929953 0.891677 0.107312 O\n0.570047 0.391677 0.107312 O\n0.070047 0.108323 0.892688 O\n0.350691 0.796921 0.049514 O\n0.850691 0.703079 0.950486 O\n0.649309 0.203079 0.950486 O\n0.149309 0.296921 0.049514 O\n0.142214 0.512435 0.106683 O\n0.642214 0.987565 0.893317 O\n0.857786 0.487565 0.893317 O\n0.357786 0.012435 0.106683 O\n0.290795 0.824763 0.229575 O\n0.790795 0.675237 0.770425 O\n0.709205 0.175237 0.770425 O\n0.209205 0.324763 0.229575 O\n0.312310 0.112985 0.461951 O\n0.812310 0.387015 0.538049 O\n0.687690 0.887015 0.538049 O\n0.187690 0.612985 0.461951 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Zn",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-Zn",
"density": 2.3022067323126247,
"density_atomic": 0.10523779132586157,
"volume": 760.1831907730324,
"volume_molar": 5.722412722776418,
"formula_full": "Zn4 P4 H28 C8 N16 O20",
"formula_reduced": "ZnPH7C2N4O5",
"formula_anonymous": "ABC2D4E5F7",
"energy": -519.1666157,
"energy_per_atom": -6.489582696249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -499.6506157,
"band_gap": 4.0413,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016686,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.066000Z",
"spacegroup": 14
},
{
"id": "mp-1197013",
"created_at": "2022-09-04T14:47:41.956578Z",
"structure_string": "B8 As4 H52 C12 Br12 N4\n1.0\n11.556031 0.000000 0.000000\n0.000000 6.780312 0.000000\n-4.207610 0.000000 18.255279\nB As H C Br N\n8 4 52 12 12 4\ndirect\n0.793857 0.614933 0.147028 B\n0.206143 0.114933 0.352972 B\n0.206143 0.385067 0.852972 B\n0.793857 0.885067 0.647028 B\n0.688007 0.564633 0.313716 B\n0.311993 0.064633 0.186284 B\n0.311993 0.435367 0.686284 B\n0.688007 0.935367 0.813716 B\n0.820207 0.514692 0.255774 As\n0.179793 0.014692 0.244226 As\n0.179793 0.485308 0.744226 As\n0.820207 0.985308 0.755774 As\n0.595987 0.515040 0.273196 H\n0.404013 0.015040 0.226804 H\n0.404013 0.484960 0.726804 H\n0.595987 0.984960 0.773196 H\n0.695933 0.738048 0.328979 H\n0.304067 0.238048 0.171021 H\n0.304067 0.261952 0.671021 H\n0.695933 0.761952 0.828979 H\n0.853842 0.297800 0.255300 H\n0.146158 0.797800 0.244700 H\n0.146158 0.702200 0.744700 H\n0.853842 0.202200 0.755300 H\n0.939864 0.596731 0.295582 H\n0.060136 0.096731 0.204418 H\n0.060136 0.403269 0.704418 H\n0.939864 0.903269 0.795582 H\n0.827343 0.635426 0.452485 H\n0.172657 0.135426 0.047515 H\n0.172657 0.364574 0.547515 H\n0.827343 0.864574 0.952485 H\n0.823939 0.393723 0.490757 H\n0.176061 0.893723 0.009243 H\n0.176061 0.606277 0.509243 H\n0.823939 0.106277 0.990757 H\n0.892701 0.430849 0.415094 H\n0.107299 0.930849 0.084906 H\n0.107299 0.569151 0.584906 H\n0.892701 0.069151 0.915094 H\n0.608886 0.418532 0.472450 H\n0.391114 0.918532 0.027550 H\n0.391114 0.581468 0.527550 H\n0.608886 0.081468 0.972450 H\n0.621024 0.663265 0.437942 H\n0.378976 0.163265 0.062058 H\n0.378976 0.336735 0.562058 H\n0.621024 0.836735 0.937942 H\n0.521021 0.490100 0.384315 H\n0.478979 0.990100 0.115685 H\n0.478979 0.509900 0.615685 H\n0.521021 0.009900 0.884315 H\n0.762859 0.168312 0.351951 H\n0.237141 0.668312 0.148049 H\n0.237141 0.831688 0.648049 H\n0.762859 0.331688 0.851951 H\n0.691187 0.147983 0.427059 H\n0.308813 0.647983 0.072941 H\n0.308813 0.852017 0.572941 H\n0.691187 0.352017 0.927059 H\n0.604581 0.195783 0.336603 H\n0.395419 0.695783 0.163397 H\n0.395419 0.804217 0.663397 H\n0.604581 0.304217 0.836603 H\n0.819985 0.477343 0.440282 C\n0.180015 0.977343 0.059718 C\n0.180015 0.522657 0.559718 C\n0.819985 0.022657 0.940282 C\n0.606406 0.507836 0.423273 C\n0.393594 0.007836 0.076727 C\n0.393594 0.492164 0.576727 C\n0.606406 0.992164 0.923273 C\n0.689620 0.222725 0.374884 C\n0.310380 0.722725 0.125116 C\n0.310380 0.777275 0.625116 C\n0.689620 0.277275 0.874884 C\n0.935491 0.531545 0.106460 Br\n0.064509 0.031545 0.393540 Br\n0.064509 0.468455 0.893540 Br\n0.935491 0.968455 0.606460 Br\n0.781133 0.912584 0.149573 Br\n0.218867 0.412584 0.350427 Br\n0.218867 0.087416 0.850427 Br\n0.781133 0.587416 0.649573 Br\n0.642599 0.489971 0.088812 Br\n0.357401 0.989971 0.411188 Br\n0.357401 0.510029 0.911188 Br\n0.642599 0.010029 0.588812 Br\n0.703911 0.439844 0.388044 N\n0.296089 0.939844 0.111956 N\n0.296089 0.560156 0.611956 N\n0.703911 0.060156 0.888044 N\n",
"nsites": 92,
"nelements": 6,
"elements": [
"B",
"As",
"H",
"C",
"Br",
"N"
],
"chemical_system": "As-B-Br-C-H-N",
"density": 1.8546745380060223,
"density_atomic": 0.06431925060584011,
"volume": 1430.3649239291124,
"volume_molar": 9.362890119638921,
"formula_full": "B8 As4 H52 C12 Br12 N4",
"formula_reduced": "B2AsH13C3Br3N",
"formula_anonymous": "ABC2D3E3F13",
"energy": -440.8330203399999,
"energy_per_atom": -4.791663264565217,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -432.98102034,
"band_gap": 4.675000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1075605,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:16.897000Z",
"spacegroup": 14
},
{
"id": "mp-1234391",
"created_at": "2022-09-04T14:46:22.514068Z",
"structure_string": "Mg1 V3 Co1 Sn2 P6 O24\n1.0\n9.175448 0.414712 0.201788\n4.201210 -7.341919 -0.003904\n4.274726 -2.420797 -7.040742\nMg V Co Sn P O\n1 3 1 2 6 24\ndirect\n0.653066 0.172034 0.427828 Mg\n0.061277 0.628473 0.664243 V\n0.442047 0.844403 0.853427 V\n0.949191 0.354612 0.340555 V\n0.524453 0.163671 0.139856 Co\n0.946272 0.012221 0.008421 Sn\n0.470401 0.634106 0.489555 Sn\n0.255723 0.246614 0.540088 P\n0.242552 0.958823 0.253585 P\n0.250692 0.539077 0.958696 P\n0.758143 0.455912 0.031601 P\n0.759026 0.026380 0.742868 P\n0.758687 0.740558 0.473424 P\n0.075669 0.121565 0.279124 O\n0.079647 0.508689 0.104646 O\n0.107182 0.284611 0.482186 O\n0.278739 0.058760 0.707312 O\n0.431852 0.246804 0.377790 O\n0.214725 0.411991 0.605391 O\n0.301928 0.958345 0.056300 O\n0.207316 0.766706 0.408237 O\n0.613951 0.638190 0.987227 O\n0.228553 0.623340 0.755796 O\n0.736579 0.285036 0.023930 O\n0.611578 0.007322 0.715148 O\n0.392532 0.960981 0.295149 O\n0.281131 0.693297 0.976300 O\n0.753636 0.388605 0.239930 O\n0.406088 0.362213 0.959800 O\n0.782727 0.215370 0.578374 O\n0.719474 0.027983 0.938504 O\n0.792330 0.615578 0.370380 O\n0.572828 0.750380 0.617023 O\n0.758373 0.949955 0.326693 O\n0.894657 0.661559 0.566735 O\n0.939885 0.473149 0.904496 O\n0.925662 0.861136 0.713445 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"V",
"Co",
"Sn",
"P",
"O"
],
"chemical_system": "Co-Mg-O-P-Sn-V",
"density": 3.530178747971322,
"density_atomic": 0.07539379280872113,
"volume": 490.7565811667197,
"volume_molar": 7.9875816504928405,
"formula_full": "Mg1 V3 Co1 Sn2 P6 O24",
"formula_reduced": "MgV3CoSn2(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -289.02055584,
"energy_per_atom": -7.811366374054054,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.79455584,
"band_gap": 1.1261,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.127000Z",
"spacegroup": 1
},
{
"id": "mp-1233101",
"created_at": "2022-09-04T14:46:17.816780Z",
"structure_string": "Ba6 Ca1 Nb2 Ir1 Cl2 O12\n1.0\n6.202629 -0.123756 -0.422468\n-3.210255 5.298821 0.402252\n-1.016752 0.523930 15.744539\nBa Ca Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.269618 0.721911 0.366339 Ba\n0.425460 0.588959 0.769190 Ba\n0.730382 0.278089 0.633661 Ba\n0.761973 0.253248 0.880882 Ba\n0.238027 0.746752 0.119118 Ba\n0.574540 0.411041 0.230810 Ba\n0.500000 0.500000 0.000000 Ca\n0.102388 0.911171 0.810584 Nb\n0.897612 0.088829 0.189416 Nb\n0.000000 0.000000 0.000000 Ir\n0.671907 0.328213 0.428007 Cl\n0.328093 0.671787 0.571993 Cl\n0.268879 0.190421 0.905587 O\n0.388784 0.117166 0.743520 O\n0.121447 0.388264 0.253545 O\n0.878553 0.611736 0.746455 O\n0.905913 0.084389 0.759414 O\n0.731121 0.809579 0.094413 O\n0.094087 0.915611 0.240586 O\n0.182646 0.258718 0.090043 O\n0.738348 0.266412 0.116296 O\n0.817354 0.741282 0.909957 O\n0.611216 0.882834 0.256480 O\n0.261652 0.733588 0.883704 O\n",
"nsites": 24,
"nelements": 6,
"elements": [
"Ba",
"Ca",
"Nb",
"Ir",
"Cl",
"O"
],
"chemical_system": "Ba-Ca-Cl-Ir-Nb-O",
"density": 4.91560911280444,
"density_atomic": 0.04720761476959021,
"volume": 508.39255736894614,
"volume_molar": 12.756714757550705,
"formula_full": "Ba6 Ca1 Nb2 Ir1 Cl2 O12",
"formula_reduced": "Ba6CaNb2Ir(ClO6)2",
"formula_anonymous": "ABC2D2E6F12",
"energy": -174.81954718,
"energy_per_atom": -7.284147799166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.34754718,
"band_gap": 0.0786999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9976375,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.566000Z",
"spacegroup": 12
},
{
"id": "mp-698440",
"created_at": "2022-09-04T14:47:58.708007Z",
"structure_string": "Si4 B4 H4 C12 N4 Cl8\n1.0\n10.236609 0.000000 0.000000\n0.000000 8.459422 0.000000\n0.000000 1.191877 8.848156\nSi B H C N Cl\n4 4 4 12 4 8\ndirect\n0.947217 0.347863 0.754340 Si\n0.447217 0.152137 0.245660 Si\n0.052783 0.652137 0.245660 Si\n0.552783 0.847863 0.754340 Si\n0.929656 0.414092 0.057464 B\n0.429656 0.085908 0.942536 B\n0.070344 0.585908 0.942536 B\n0.570344 0.914092 0.057464 B\n0.105714 0.328032 0.950085 H\n0.605714 0.171968 0.049915 H\n0.894286 0.671968 0.049915 H\n0.394286 0.828032 0.950085 H\n0.002712 0.441182 0.557438 C\n0.502712 0.058818 0.442562 C\n0.997288 0.558818 0.442562 C\n0.497288 0.941182 0.557438 C\n0.053931 0.284295 0.589245 C\n0.553931 0.215705 0.410755 C\n0.946069 0.715705 0.410755 C\n0.446069 0.784295 0.589245 C\n0.036438 0.167869 0.696342 C\n0.536438 0.332131 0.303658 C\n0.963562 0.832131 0.303658 C\n0.463562 0.667869 0.696342 C\n0.031033 0.407920 0.920600 N\n0.531033 0.092080 0.079400 N\n0.968967 0.592080 0.079400 N\n0.468967 0.907920 0.920600 N\n0.954587 0.262121 0.215270 Cl\n0.454587 0.237879 0.784730 Cl\n0.045413 0.737879 0.784730 Cl\n0.545413 0.762121 0.215270 Cl\n0.760552 0.414518 0.975752 Cl\n0.260552 0.085482 0.024248 Cl\n0.239448 0.585482 0.024248 Cl\n0.739448 0.914518 0.975752 Cl\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Si",
"B",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "B-C-Cl-H-N-Si",
"density": 1.3943715898295794,
"density_atomic": 0.046984317673745384,
"volume": 766.2131064663015,
"volume_molar": 12.817342164713706,
"formula_full": "Si4 B4 H4 C12 N4 Cl8",
"formula_reduced": "SiBHC3NCl2",
"formula_anonymous": "ABCDE2F3",
"energy": -219.34939916,
"energy_per_atom": -6.093038865555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -212.99339916,
"band_gap": 0.7866,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0009592,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.938000Z",
"spacegroup": 14
}
]
}