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_gap_direct&page=31",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=29",
"results": [
{
"id": "mp-1519203",
"created_at": "2022-09-04T14:42:20.453833Z",
"structure_string": "Sr2 Ce2 Eu2 Sb2 O12\n1.0\n5.799899 0.003708 0.004514\n-0.003544 6.098716 0.009163\n-0.004442 0.002151 8.406670\nSr Ce Eu Sb O\n2 2 2 2 12\ndirect\n0.984747 0.057137 0.246670 Sr\n0.015253 0.942863 0.753330 Sr\n-0.000000 0.500000 0.000000 Ce\n0.500000 -0.000000 0.500000 Ce\n0.519048 0.561479 0.249484 Eu\n0.480952 0.438521 0.750516 Eu\n0.500000 -0.000000 0.000000 Sb\n-0.000000 0.500000 0.500000 Sb\n0.188654 0.197296 0.942815 O\n0.285543 0.680352 0.556064 O\n0.811346 0.802704 0.057185 O\n0.714457 0.319648 0.443936 O\n0.317640 0.688684 0.937375 O\n0.180160 0.222077 0.556880 O\n0.682360 0.311316 0.062625 O\n0.819840 0.777923 0.443120 O\n0.391537 0.952896 0.254068 O\n0.113838 0.466362 0.271269 O\n0.608463 0.047104 0.745932 O\n0.886162 0.533638 0.728731 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"Ce",
"Eu",
"Sb",
"O"
],
"chemical_system": "Ce-Eu-O-Sb-Sr",
"density": 6.672710723245009,
"density_atomic": 0.06725846980638182,
"volume": 297.36031844873014,
"volume_molar": 8.953728470683389,
"formula_full": "Sr2 Ce2 Eu2 Sb2 O12",
"formula_reduced": "SrCeEuSbO6",
"formula_anonymous": "ABCDE6",
"energy": -163.94685676,
"energy_per_atom": -8.197342838,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.70285676,
"band_gap": 0.1295999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 13.7890084,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.428000Z",
"spacegroup": 2
},
{
"id": "mp-998428",
"created_at": "2022-09-04T14:42:24.566142Z",
"structure_string": "Cs4 Ca4 I12\n1.0\n4.763883 0.000000 0.000000\n0.000000 10.802144 0.000000\n0.000000 0.000000 18.118847\nCs Ca I\n4 4 12\ndirect\n0.750000 0.571467 0.175242 Cs\n0.250000 0.428533 0.824758 Cs\n0.750000 0.071467 0.324758 Cs\n0.250000 0.928533 0.675242 Cs\n0.250000 0.662583 0.444131 Ca\n0.750000 0.337417 0.555869 Ca\n0.250000 0.162583 0.055869 Ca\n0.750000 0.837417 0.944131 Ca\n0.750000 0.829188 0.503422 I\n0.250000 0.170812 0.496578 I\n0.750000 0.329188 0.996578 I\n0.250000 0.670812 0.003422 I\n0.250000 0.524087 0.600539 I\n0.750000 0.475913 0.399461 I\n0.250000 0.024087 0.899461 I\n0.750000 0.975913 0.100539 I\n0.250000 0.785254 0.291476 I\n0.750000 0.214746 0.708524 I\n0.250000 0.285254 0.208524 I\n0.750000 0.714746 0.791476 I\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Cs",
"Ca",
"I"
],
"chemical_system": "Ca-Cs-I",
"density": 3.944387229344742,
"density_atomic": 0.02145005394626853,
"volume": 932.3985874394137,
"volume_molar": 28.075177689926587,
"formula_full": "Cs4 Ca4 I12",
"formula_reduced": "CsCaI3",
"formula_anonymous": "ABC3",
"energy": -66.76254895,
"energy_per_atom": -3.3381274475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.21454895,
"band_gap": 3.6642,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003616,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.329000Z",
"spacegroup": 62
},
{
"id": "mp-600257",
"created_at": "2022-09-04T14:42:21.102873Z",
"structure_string": "Ga8 H96 C32 N8 Cl24\n1.0\n13.047071 0.000000 0.000000\n0.000000 13.047071 0.000000\n0.000000 0.000000 13.047071\nGa H C N Cl\n8 96 32 8 24\ndirect\n0.053994 0.053994 0.053994 Ga\n0.053994 0.446006 0.553994 Ga\n0.446006 0.946006 0.553994 Ga\n0.946006 0.946006 0.946006 Ga\n0.553994 0.053994 0.446006 Ga\n0.553994 0.446006 0.946006 Ga\n0.946006 0.553994 0.446006 Ga\n0.446006 0.553994 0.053994 Ga\n0.924646 0.236042 0.283179 H\n0.636014 0.731019 0.577671 H\n0.363986 0.268981 0.422329 H\n0.075354 0.736042 0.216821 H\n0.758296 0.864069 0.779884 H\n0.075354 0.763958 0.716821 H\n0.635931 0.220116 0.258296 H\n0.863986 0.268981 0.077671 H\n0.135931 0.279884 0.741704 H\n0.140927 0.661855 0.650530 H\n0.231019 0.922329 0.363986 H\n0.763958 0.716821 0.075354 H\n0.349470 0.640927 0.838145 H\n0.859073 0.338145 0.349470 H\n0.077671 0.636014 0.768981 H\n0.279884 0.741704 0.135931 H\n0.258296 0.635931 0.220116 H\n0.849470 0.859073 0.161855 H\n0.864069 0.720116 0.258296 H\n0.661855 0.849470 0.640927 H\n0.241704 0.364069 0.720116 H\n0.283179 0.924646 0.236042 H\n0.575354 0.736042 0.283179 H\n0.741704 0.135931 0.279884 H\n0.720116 0.258296 0.864069 H\n0.863986 0.231019 0.577671 H\n0.716821 0.424646 0.263958 H\n0.231019 0.577671 0.863986 H\n0.650530 0.359073 0.161855 H\n0.731019 0.922329 0.136014 H\n0.422329 0.136014 0.768981 H\n0.575354 0.763958 0.783179 H\n0.922329 0.136014 0.731019 H\n0.779884 0.741704 0.364069 H\n0.577671 0.636014 0.731019 H\n0.424646 0.263958 0.716821 H\n0.263958 0.783179 0.924646 H\n0.783179 0.575354 0.763958 H\n0.422329 0.363986 0.268981 H\n0.349470 0.859073 0.338145 H\n0.838145 0.349470 0.640927 H\n0.731019 0.577671 0.636014 H\n0.241704 0.135931 0.220116 H\n0.135931 0.220116 0.241704 H\n0.577671 0.863986 0.231019 H\n0.364069 0.779884 0.741704 H\n0.364069 0.720116 0.241704 H\n0.924646 0.263958 0.783179 H\n0.716821 0.075354 0.763958 H\n0.661855 0.650530 0.140927 H\n0.783179 0.924646 0.263958 H\n0.338145 0.150530 0.359073 H\n0.779884 0.758296 0.864069 H\n0.220116 0.241704 0.135931 H\n0.216821 0.075354 0.736042 H\n0.161855 0.849470 0.859073 H\n0.650530 0.140927 0.661855 H\n0.758296 0.635931 0.279884 H\n0.736042 0.216821 0.075354 H\n0.220116 0.258296 0.635931 H\n0.216821 0.424646 0.236042 H\n0.768981 0.077671 0.636014 H\n0.359073 0.161855 0.650530 H\n0.736042 0.283179 0.575354 H\n0.838145 0.150530 0.140927 H\n0.636014 0.768981 0.077671 H\n0.140927 0.838145 0.150530 H\n0.768981 0.422329 0.136014 H\n0.161855 0.650530 0.359073 H\n0.268981 0.077671 0.863986 H\n0.236042 0.283179 0.924646 H\n0.150530 0.359073 0.338145 H\n0.424646 0.236042 0.216821 H\n0.338145 0.349470 0.859073 H\n0.763958 0.783179 0.575354 H\n0.849470 0.640927 0.661855 H\n0.236042 0.216821 0.424646 H\n0.363986 0.231019 0.922329 H\n0.258296 0.864069 0.720116 H\n0.741704 0.364069 0.779884 H\n0.864069 0.779884 0.758296 H\n0.136014 0.731019 0.922329 H\n0.640927 0.838145 0.349470 H\n0.136014 0.768981 0.422329 H\n0.077671 0.863986 0.268981 H\n0.283179 0.575354 0.736042 H\n0.635931 0.279884 0.758296 H\n0.279884 0.758296 0.635931 H\n0.640927 0.661855 0.849470 H\n0.922329 0.363986 0.231019 H\n0.268981 0.422329 0.363986 H\n0.859073 0.161855 0.849470 H\n0.150530 0.140927 0.838145 H\n0.263958 0.716821 0.424646 H\n0.720116 0.241704 0.364069 H\n0.359073 0.338145 0.150530 H\n0.715422 0.284578 0.784578 C\n0.193700 0.774687 0.879310 C\n0.774687 0.620690 0.693700 C\n0.225313 0.120690 0.806300 C\n0.306300 0.225313 0.379310 C\n0.879310 0.306300 0.274687 C\n0.225313 0.379310 0.306300 C\n0.715422 0.215422 0.284578 C\n0.693700 0.774687 0.620690 C\n0.693700 0.725313 0.120690 C\n0.215422 0.284578 0.715422 C\n0.274687 0.620690 0.806300 C\n0.784578 0.715422 0.284578 C\n0.379310 0.193700 0.725313 C\n0.725313 0.379310 0.193700 C\n0.120690 0.806300 0.225313 C\n0.620690 0.693700 0.774687 C\n0.193700 0.725313 0.379310 C\n0.306300 0.274687 0.879310 C\n0.284578 0.715422 0.215422 C\n0.784578 0.784578 0.784578 C\n0.284578 0.784578 0.715422 C\n0.379310 0.306300 0.225313 C\n0.774687 0.879310 0.193700 C\n0.274687 0.879310 0.306300 C\n0.879310 0.193700 0.774687 C\n0.806300 0.274687 0.620690 C\n0.806300 0.225313 0.120690 C\n0.725313 0.120690 0.693700 C\n0.120690 0.693700 0.725313 C\n0.215422 0.215422 0.215422 C\n0.620690 0.806300 0.274687 C\n0.218088 0.718088 0.781912 N\n0.281912 0.281912 0.281912 N\n0.718088 0.781912 0.218088 N\n0.281912 0.218088 0.781912 N\n0.718088 0.718088 0.718088 N\n0.781912 0.281912 0.218088 N\n0.781912 0.218088 0.718088 N\n0.218088 0.781912 0.281912 N\n0.777629 0.992495 0.947022 Cl\n0.507505 0.052978 0.277629 Cl\n0.992495 0.947022 0.777629 Cl\n0.492495 0.947022 0.722371 Cl\n0.222371 0.492495 0.552978 Cl\n0.777629 0.507505 0.447022 Cl\n0.507505 0.447022 0.777629 Cl\n0.552978 0.277629 0.992495 Cl\n0.947022 0.722371 0.492495 Cl\n0.447022 0.722371 0.007505 Cl\n0.007505 0.447022 0.722371 Cl\n0.992495 0.552978 0.277629 Cl\n0.277629 0.507505 0.052978 Cl\n0.722371 0.007505 0.447022 Cl\n0.492495 0.552978 0.222371 Cl\n0.947022 0.777629 0.992495 Cl\n0.552978 0.222371 0.492495 Cl\n0.007505 0.052978 0.222371 Cl\n0.222371 0.007505 0.052978 Cl\n0.722371 0.492495 0.947022 Cl\n0.052978 0.222371 0.007505 Cl\n0.052978 0.277629 0.507505 Cl\n0.277629 0.992495 0.552978 Cl\n0.447022 0.777629 0.507505 Cl\n",
"nsites": 168,
"nelements": 5,
"elements": [
"Ga",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Ga-H-N",
"density": 1.4966966772904107,
"density_atomic": 0.07564325426895599,
"volume": 2220.9515127768273,
"volume_molar": 7.961239661355353,
"formula_full": "Ga8 H96 C32 N8 Cl24",
"formula_reduced": "GaH12C4NCl3",
"formula_anonymous": "ABC3D4E12",
"energy": -834.1409074000001,
"energy_per_atom": -4.965124448809524,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -816.5169074,
"band_gap": 3.8418,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0159302,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.017000Z",
"spacegroup": 205
},
{
"id": "mp-684783",
"created_at": "2022-09-04T14:42:21.124138Z",
"structure_string": "Na4 Pr8 Br18 N2 O2\n1.0\n11.826132 0.000000 0.000000\n0.000000 8.801057 0.000000\n0.000000 2.794213 9.442487\nNa Pr Br N O\n4 8 18 2 2\ndirect\n0.989564 0.719898 0.572780 Na\n0.512890 0.721154 0.572370 Na\n0.489564 0.280102 0.427220 Na\n0.012890 0.278846 0.427630 Na\n0.752159 0.906632 0.835762 Pr\n0.751964 0.893578 0.211148 Pr\n0.038277 0.794600 0.046931 Pr\n0.451920 0.799965 0.045733 Pr\n0.538277 0.205400 0.953068 Pr\n0.951920 0.200035 0.954267 Pr\n0.251964 0.106422 0.788852 Pr\n0.252159 0.093368 0.164238 Pr\n0.004789 0.992055 0.304588 Br\n0.498797 0.992892 0.304439 Br\n0.752410 0.853147 0.534162 Br\n0.249613 0.752638 0.854716 Br\n0.596383 0.617021 0.880663 Br\n0.903663 0.614275 0.877698 Br\n0.249730 0.733213 0.261159 Br\n0.589893 0.603323 0.309773 Br\n0.911465 0.600499 0.313576 Br\n0.089893 0.396677 0.690227 Br\n0.411465 0.399501 0.686424 Br\n0.749730 0.266787 0.738841 Br\n0.403663 0.385725 0.122302 Br\n0.096383 0.382979 0.119337 Br\n0.749613 0.247362 0.145284 Br\n0.252410 0.146853 0.465838 Br\n0.504789 0.007945 0.695412 Br\n0.998797 0.007108 0.695561 Br\n0.873703 0.942509 0.014691 N\n0.373703 0.057491 0.985309 N\n0.622780 0.943668 0.014548 O\n0.122780 0.056332 0.985452 O\n",
"nsites": 34,
"nelements": 5,
"elements": [
"Na",
"Pr",
"Br",
"N",
"O"
],
"chemical_system": "Br-N-Na-O-Pr",
"density": 4.591508728746407,
"density_atomic": 0.03459512989434816,
"volume": 982.7972926777366,
"volume_molar": 17.40748127956543,
"formula_full": "Na4 Pr8 Br18 N2 O2",
"formula_reduced": "Na2Pr4Br9NO",
"formula_anonymous": "ABC2D4E9",
"energy": -178.51371145,
"energy_per_atom": -5.250403277941176,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.80571145,
"band_gap": 3.0999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.7e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.599000Z",
"spacegroup": 4
},
{
"id": "mp-1032937",
"created_at": "2022-09-04T14:42:24.709552Z",
"structure_string": "Y1 Mg6 Fe1 O8\n1.0\n8.981450 0.000000 0.000000\n0.000000 4.399110 0.000000\n0.000000 0.000000 4.399110\nY Mg Fe O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.272656 0.000000 0.500000 Mg\n0.727344 0.000000 0.500000 Mg\n0.272656 0.500000 0.000000 Mg\n0.727344 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Fe\n0.246454 0.000000 0.000000 O\n0.753546 0.000000 0.000000 O\n0.251498 0.500000 0.500000 O\n0.748502 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Y",
"Mg",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-O-Y",
"density": 3.998962880922828,
"density_atomic": 0.09205425822621137,
"volume": 173.8105363978066,
"volume_molar": 6.541946973491843,
"formula_full": "Y1 Mg6 Fe1 O8",
"formula_reduced": "YMg6FeO8",
"formula_anonymous": "ABC6D8",
"energy": -107.67731735,
"energy_per_atom": -6.729832334375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.92531735,
"band_gap": 1.0746000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.1965366,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.944000Z",
"spacegroup": 123
},
{
"id": "mp-1223469",
"created_at": "2022-09-04T14:42:24.723965Z",
"structure_string": "K1 Li1 Zn3 O4\n1.0\n1.681940 5.860655 0.000000\n-1.681940 5.860655 0.000000\n0.000000 5.793340 5.911587\nK Li Zn O\n1 1 3 4\ndirect\n0.995044 0.995044 0.003651 K\n0.180053 0.180053 0.187384 Li\n0.803094 0.803094 0.838828 Zn\n0.630082 0.630082 0.540709 Zn\n0.377304 0.377304 0.438955 Zn\n0.234857 0.234857 0.368195 O\n0.773329 0.773329 0.629838 O\n0.404490 0.404490 0.823295 O\n0.601747 0.601747 0.169146 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
"K",
"Li",
"Zn",
"O"
],
"chemical_system": "K-Li-O-Zn",
"density": 4.363692803321864,
"density_atomic": 0.07722390746567313,
"volume": 116.54421921087841,
"volume_molar": 7.798285476135621,
"formula_full": "K1 Li1 Zn3 O4",
"formula_reduced": "KLiZn3O4",
"formula_anonymous": "ABC3D4",
"energy": -42.92946313,
"energy_per_atom": -4.769940347777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.18146313,
"band_gap": 1.6430000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.663000Z",
"spacegroup": 8
},
{
"id": "mp-1043372",
"created_at": "2022-09-04T14:42:20.958982Z",
"structure_string": "Mg4 Ti4 Si16 O40\n1.0\n7.337546 0.000000 0.000000\n0.000000 7.337546 0.000000\n0.000000 0.000000 15.020545\nMg Ti Si O\n4 4 16 40\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.570295 Ti\n0.000000 0.500000 0.929705 Ti\n0.000000 0.500000 0.429705 Ti\n0.500000 0.000000 0.070295 Ti\n0.159319 0.240338 0.645957 Si\n0.840681 0.759662 0.645957 Si\n0.240338 0.159319 0.854043 Si\n0.740338 0.340681 0.645957 Si\n0.259662 0.659319 0.645957 Si\n0.340681 0.740338 0.854043 Si\n0.659319 0.259662 0.854043 Si\n0.759662 0.840681 0.854043 Si\n0.340681 0.259662 0.354043 Si\n0.659319 0.740338 0.354043 Si\n0.259662 0.340681 0.145957 Si\n0.759662 0.159319 0.354043 Si\n0.240338 0.840681 0.354043 Si\n0.159319 0.759662 0.145957 Si\n0.840681 0.240338 0.145957 Si\n0.740338 0.659319 0.145957 Si\n0.229599 0.088209 0.575344 O\n0.770401 0.911791 0.575344 O\n0.088209 0.229599 0.924656 O\n0.588209 0.270401 0.575344 O\n0.411791 0.729599 0.575344 O\n0.270401 0.588209 0.924656 O\n0.729599 0.411791 0.924656 O\n0.911791 0.770401 0.924656 O\n0.270401 0.411791 0.424656 O\n0.729599 0.588209 0.424656 O\n0.411791 0.270401 0.075344 O\n0.911791 0.229599 0.424656 O\n0.088209 0.770401 0.424656 O\n0.229599 0.911791 0.075344 O\n0.770401 0.088209 0.075344 O\n0.250204 0.060497 0.373642 O\n0.588209 0.729599 0.075344 O\n0.750204 0.560497 0.626358 O\n0.439503 0.249796 0.873642 O\n0.939503 0.250204 0.626358 O\n0.060497 0.749796 0.626358 O\n0.250204 0.939503 0.873642 O\n0.749796 0.060497 0.873642 O\n0.560497 0.750204 0.873642 O\n0.690454 0.690454 0.250000 O\n0.809546 0.190454 0.250000 O\n0.190454 0.809546 0.250000 O\n0.309546 0.309546 0.250000 O\n0.809546 0.809546 0.750000 O\n0.690454 0.309546 0.750000 O\n0.309546 0.690454 0.750000 O\n0.190454 0.190454 0.750000 O\n0.939503 0.749796 0.126358 O\n0.750204 0.439503 0.126358 O\n0.249796 0.560497 0.126358 O\n0.439503 0.750204 0.373642 O\n0.560497 0.249796 0.373642 O\n0.060497 0.250204 0.126358 O\n0.749796 0.939503 0.373642 O\n0.249796 0.439503 0.626358 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Si",
"O"
],
"chemical_system": "Mg-O-Si-Ti",
"density": 2.829573865349147,
"density_atomic": 0.07913937377982996,
"volume": 808.699853729592,
"volume_molar": 7.6095380496109595,
"formula_full": "Mg4 Ti4 Si16 O40",
"formula_reduced": "MgTi(Si2O5)2",
"formula_anonymous": "ABC4D10",
"energy": -517.93758429,
"energy_per_atom": -8.09277475453125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -490.45758429,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0671881,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.748000Z",
"spacegroup": 130
},
{
"id": "mp-777852",
"created_at": "2022-09-04T14:42:24.748923Z",
"structure_string": "Li8 Mn6 Fe2 B8 O24\n1.0\n5.256724 0.000000 0.000000\n0.030408 9.095367 0.000000\n0.201187 0.272244 10.495543\nLi Mn Fe B O\n8 6 2 8 24\ndirect\n0.146319 0.174845 0.668436 Li\n0.186256 0.160815 0.167750 Li\n0.322640 0.330578 0.416973 Li\n0.336844 0.325641 0.917023 Li\n0.647962 0.673876 0.667168 Li\n0.688384 0.660241 0.167910 Li\n0.819156 0.832522 0.417879 Li\n0.835889 0.825687 0.918146 Li\n0.177414 0.498219 0.132517 Mn\n0.158765 0.839237 0.633768 Mn\n0.331144 0.663965 0.382999 Mn\n0.331609 0.998821 0.883840 Mn\n0.679116 0.000016 0.135337 Mn\n0.829626 0.496260 0.881289 Mn\n0.653976 0.338934 0.630543 Fe\n0.838474 0.164861 0.385219 Fe\n0.173780 0.829517 0.126329 B\n0.159723 0.500020 0.625223 B\n0.334672 0.998930 0.377278 B\n0.327887 0.666917 0.875155 B\n0.673829 0.329397 0.126618 B\n0.657668 0.003487 0.625058 B\n0.836553 0.495752 0.376204 B\n0.827239 0.167065 0.874646 B\n0.096501 0.480617 0.346437 O\n0.089041 0.179418 0.860728 O\n0.173976 0.789163 0.844975 O\n0.194358 0.875713 0.417473 O\n0.214445 0.134677 0.362912 O\n0.215933 0.534995 0.917241 O\n0.276543 0.363317 0.612305 O\n0.289877 0.965000 0.096448 O\n0.301924 0.627007 0.596357 O\n0.322387 0.710206 0.167388 O\n0.413655 0.314370 0.111611 O\n0.404689 0.017354 0.665935 O\n0.594293 0.987526 0.348027 O\n0.589422 0.678632 0.860298 O\n0.673047 0.288223 0.843171 O\n0.694951 0.372753 0.416951 O\n0.722658 0.632756 0.362251 O\n0.717472 0.034915 0.917967 O\n0.788362 0.465234 0.095585 O\n0.766943 0.865646 0.610609 O\n0.802479 0.129799 0.595704 O\n0.822565 0.211182 0.168356 O\n0.913641 0.815178 0.111991 O\n0.905317 0.510111 0.663569 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.200950005201166,
"density_atomic": 0.09565351243925908,
"volume": 501.8111596318062,
"volume_molar": 6.295786329669931,
"formula_full": "Li8 Mn6 Fe2 B8 O24",
"formula_reduced": "Li4Mn3Fe(BO3)4",
"formula_anonymous": "AB3C4D4E12",
"energy": -377.59564513,
"energy_per_atom": -7.866575940208333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.58764513,
"band_gap": 3.0309,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 38.000051,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.885000Z",
"spacegroup": 1
},
{
"id": "mp-1203200",
"created_at": "2022-09-04T14:42:24.763201Z",
"structure_string": "Al4 Pb12 O4 F36\n1.0\n5.793160 0.000000 0.000000\n0.000000 5.737366 0.000000\n0.000000 3.609355 24.675321\nAl Pb O F\n4 12 4 36\ndirect\n0.184432 0.895517 0.407586 Al\n0.315568 0.895517 0.907586 Al\n0.815568 0.104483 0.592414 Al\n0.684432 0.104483 0.092414 Al\n0.673961 0.381692 0.439166 Pb\n0.826039 0.381692 0.939166 Pb\n0.326039 0.618308 0.560834 Pb\n0.173961 0.618308 0.060834 Pb\n0.676054 0.943030 0.310197 Pb\n0.823946 0.943030 0.810197 Pb\n0.323946 0.056970 0.689803 Pb\n0.176054 0.056970 0.189803 Pb\n0.143800 0.469073 0.311766 Pb\n0.356200 0.469073 0.811766 Pb\n0.856200 0.530927 0.688234 Pb\n0.643800 0.530927 0.188234 Pb\n0.721268 0.637764 0.506479 O\n0.778732 0.637764 0.006479 O\n0.278732 0.362236 0.493521 O\n0.221268 0.362236 0.993521 O\n0.362033 0.166492 0.390124 F\n0.137967 0.166492 0.890124 F\n0.637967 0.833508 0.609876 F\n0.862033 0.833508 0.109876 F\n0.132733 0.908695 0.333263 F\n0.367267 0.908695 0.833263 F\n0.867267 0.091305 0.666737 F\n0.632733 0.091305 0.166737 F\n0.243291 0.882847 0.477637 F\n0.256709 0.882847 0.977637 F\n0.756709 0.117153 0.522363 F\n0.743291 0.117153 0.022363 F\n0.032148 0.612862 0.415471 F\n0.467852 0.612862 0.915471 F\n0.967852 0.387138 0.584529 F\n0.532148 0.387138 0.084529 F\n0.450994 0.728015 0.396183 F\n0.049006 0.728015 0.896183 F\n0.549006 0.271985 0.603817 F\n0.950994 0.271985 0.103817 F\n0.916829 0.068693 0.407485 F\n0.583171 0.068693 0.907485 F\n0.083171 0.931307 0.592515 F\n0.416829 0.931307 0.092515 F\n0.916614 0.754886 0.245249 F\n0.583386 0.754886 0.745249 F\n0.083386 0.245114 0.754751 F\n0.416614 0.245114 0.254751 F\n0.920771 0.255203 0.248404 F\n0.579229 0.255203 0.748404 F\n0.079229 0.744797 0.751596 F\n0.420771 0.744797 0.251596 F\n0.731576 0.475315 0.340737 F\n0.768424 0.475315 0.840737 F\n0.268424 0.524685 0.659263 F\n0.231576 0.524685 0.159263 F\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Al",
"Pb",
"O",
"F"
],
"chemical_system": "Al-F-O-Pb",
"density": 6.767047947113267,
"density_atomic": 0.06828056987883677,
"volume": 820.1454688994464,
"volume_molar": 8.819699031051195,
"formula_full": "Al4 Pb12 O4 F36",
"formula_reduced": "AlPb3OF9",
"formula_anonymous": "ABC3D9",
"energy": -298.23234553,
"energy_per_atom": -5.32557759875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -278.85234553,
"band_gap": 0.1367000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0001887,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.352000Z",
"spacegroup": 14
},
{
"id": "mp-3963",
"created_at": "2022-09-04T14:42:25.033126Z",
"structure_string": "K8 C4 O12\n1.0\n9.870396 0.000000 0.000000\n0.000000 5.731759 0.000000\n0.000000 0.911710 7.088921\nK C O\n8 4 12\ndirect\n0.768176 0.742042 0.524637 K\n0.268176 0.257958 0.975363 K\n0.231824 0.257958 0.475363 K\n0.731824 0.742042 0.024637 K\n0.581558 0.241538 0.306440 K\n0.081558 0.758462 0.193560 K\n0.418442 0.758462 0.693560 K\n0.918442 0.241538 0.806440 K\n0.584112 0.251097 0.744176 C\n0.915888 0.251097 0.244176 C\n0.415888 0.748903 0.255824 C\n0.084112 0.748903 0.755824 C\n0.845734 0.062473 0.224193 O\n0.345734 0.937527 0.275807 O\n0.154266 0.937527 0.775807 O\n0.654266 0.062473 0.724193 O\n0.859015 0.428232 0.310787 O\n0.640985 0.428232 0.810787 O\n0.140985 0.571768 0.689213 O\n0.359015 0.571768 0.189213 O\n0.956696 0.738086 0.806414 O\n0.456696 0.261914 0.693586 O\n0.043304 0.261914 0.193586 O\n0.543304 0.738086 0.306414 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"K",
"C",
"O"
],
"chemical_system": "C-K-O",
"density": 2.28892614712756,
"density_atomic": 0.059842345429133456,
"volume": 401.0537994106748,
"volume_molar": 10.063343468266202,
"formula_full": "K8 C4 O12",
"formula_reduced": "K2CO3",
"formula_anonymous": "AB2C3",
"energy": -155.98326465,
"energy_per_atom": -6.49930269375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.73926465,
"band_gap": 3.649,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0040015,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.203000Z",
"spacegroup": 14
},
{
"id": "mp-756850",
"created_at": "2022-09-04T14:42:20.458639Z",
"structure_string": "Lu6 Al6 O18\n1.0\n3.229392 -5.618361 0.000000\n3.229392 5.618361 0.000000\n0.000000 0.000000 10.246096\nLu Al O\n6 6 18\ndirect\n0.831430 0.168570 0.500000 Lu\n0.831430 0.168570 0.000000 Lu\n0.168570 0.831430 0.500000 Lu\n0.168570 0.831430 0.000000 Lu\n0.500000 0.500000 0.000000 Lu\n0.500000 0.500000 0.500000 Lu\n0.556244 0.834321 0.250000 Al\n0.165679 0.443756 0.750000 Al\n0.834321 0.556244 0.250000 Al\n0.443756 0.165679 0.750000 Al\n0.881716 0.881716 0.750000 Al\n0.118284 0.118284 0.250000 Al\n0.892773 0.162665 0.750000 O\n0.837335 0.107226 0.250000 O\n0.479397 0.833639 0.085989 O\n0.479397 0.833639 0.414011 O\n0.166361 0.520603 0.585989 O\n0.166361 0.520603 0.914011 O\n0.833639 0.479397 0.085989 O\n0.833639 0.479397 0.414011 O\n0.520603 0.166361 0.585989 O\n0.520603 0.166361 0.914011 O\n0.107227 0.837335 0.250000 O\n0.162665 0.892774 0.750000 O\n0.441963 0.441963 0.750000 O\n0.814525 0.814525 0.581027 O\n0.814525 0.814525 0.918973 O\n0.185475 0.185475 0.081027 O\n0.185475 0.185475 0.418973 O\n0.558037 0.558037 0.250000 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Lu",
"Al",
"O"
],
"chemical_system": "Al-Lu-O",
"density": 6.697751032351873,
"density_atomic": 0.08068678897776412,
"volume": 371.8080788698567,
"volume_molar": 7.463601955531528,
"formula_full": "Lu6 Al6 O18",
"formula_reduced": "LuAlO3",
"formula_anonymous": "ABC3",
"energy": -249.86806762,
"energy_per_atom": -8.328935587333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -237.50206762,
"band_gap": 3.7125,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.559000Z",
"spacegroup": 63
},
{
"id": "mp-13097",
"created_at": "2022-09-04T14:42:37.900881Z",
"structure_string": "Na2 Zn2 As2\n1.0\n4.192733 0.000000 0.000000\n0.000000 4.192733 0.000000\n0.000000 0.000000 7.154267\nNa Zn As\n2 2 2\ndirect\n0.000000 0.500000 0.648604 Na\n0.500000 0.000000 0.351396 Na\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.782514 As\n0.000000 0.500000 0.217486 As\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Na",
"Zn",
"As"
],
"chemical_system": "As-Na-Zn",
"density": 4.31280566003115,
"density_atomic": 0.04770805297350311,
"volume": 125.76493120212596,
"volume_molar": 12.622901972848643,
"formula_full": "Na2 Zn2 As2",
"formula_reduced": "NaZnAs",
"formula_anonymous": "ABC",
"energy": -17.0328193,
"energy_per_atom": -2.838803216666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.0328193,
"band_gap": 0.3575999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005462,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.671000Z",
"spacegroup": 129
}
]
}