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=12139",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=12137",
"results": [
{
"id": "mp-1210327",
"created_at": "2022-09-04T14:39:42.442876Z",
"structure_string": "Pr12 Mo18 O72\n1.0\n5.995215 8.560953 0.000000\n-5.995215 8.560953 0.000000\n0.000000 5.127572 15.362442\nPr Mo O\n12 18 72\ndirect\n0.617682 0.368874 0.088765 Pr\n0.382318 0.631126 0.911235 Pr\n0.631126 0.382318 0.411235 Pr\n0.368874 0.617682 0.588765 Pr\n0.712910 0.956016 0.477154 Pr\n0.287090 0.043984 0.522846 Pr\n0.043984 0.287090 0.022846 Pr\n0.956016 0.712910 0.977154 Pr\n0.293910 0.037761 0.197281 Pr\n0.706090 0.962239 0.802719 Pr\n0.962239 0.706090 0.302719 Pr\n0.037761 0.293910 0.697281 Pr\n0.546616 0.795322 0.363150 Mo\n0.453384 0.204678 0.636850 Mo\n0.204678 0.453384 0.136850 Mo\n0.795322 0.546616 0.863150 Mo\n0.465028 0.200970 0.309558 Mo\n0.534972 0.799030 0.690442 Mo\n0.799030 0.534972 0.190442 Mo\n0.200970 0.465028 0.809558 Mo\n0.873539 0.126461 0.250000 Mo\n0.126461 0.873539 0.750000 Mo\n0.547102 0.776816 0.034160 Mo\n0.452898 0.223184 0.965840 Mo\n0.223184 0.452898 0.465840 Mo\n0.776816 0.547102 0.534160 Mo\n0.134753 0.879004 0.079069 Mo\n0.865247 0.120996 0.920931 Mo\n0.120996 0.865247 0.420931 Mo\n0.879004 0.134753 0.579069 Mo\n0.241657 0.849164 0.321397 O\n0.758343 0.150836 0.678603 O\n0.150836 0.758343 0.178603 O\n0.849164 0.241657 0.821397 O\n0.531264 0.615529 0.015710 O\n0.468736 0.384471 0.984290 O\n0.384471 0.468736 0.484290 O\n0.615529 0.531264 0.515710 O\n0.710572 0.806975 0.376523 O\n0.289428 0.193025 0.623477 O\n0.193025 0.289428 0.123477 O\n0.806975 0.710572 0.876523 O\n0.465400 0.105199 0.066599 O\n0.534600 0.894801 0.933401 O\n0.894801 0.534600 0.433401 O\n0.105199 0.465400 0.566599 O\n0.716991 0.753704 0.052093 O\n0.283009 0.246296 0.947907 O\n0.246296 0.283009 0.447907 O\n0.753704 0.716991 0.552093 O\n0.467769 0.359822 0.331239 O\n0.532231 0.640178 0.668761 O\n0.640178 0.532231 0.168761 O\n0.359822 0.467769 0.831239 O\n0.568879 0.629230 0.343015 O\n0.431121 0.370770 0.656985 O\n0.370770 0.431121 0.156985 O\n0.629230 0.568879 0.843015 O\n0.728338 0.180593 0.007049 O\n0.271662 0.819407 0.992951 O\n0.819407 0.271662 0.492951 O\n0.180593 0.728338 0.507049 O\n0.310902 0.198756 0.282025 O\n0.689098 0.801244 0.717975 O\n0.801244 0.689098 0.217975 O\n0.198756 0.310902 0.782025 O\n0.579008 0.183698 0.534841 O\n0.420992 0.816302 0.465159 O\n0.816302 0.420992 0.965159 O\n0.183698 0.579008 0.034841 O\n0.597075 0.176481 0.214271 O\n0.402925 0.823519 0.785729 O\n0.823519 0.402925 0.285729 O\n0.176481 0.597075 0.714271 O\n0.747920 0.154402 0.352727 O\n0.252080 0.845598 0.647273 O\n0.845598 0.252080 0.147273 O\n0.154402 0.747920 0.852727 O\n0.416399 0.845019 0.120568 O\n0.583601 0.154981 0.879432 O\n0.154981 0.583601 0.379432 O\n0.845019 0.416399 0.620568 O\n0.874320 0.979597 0.553167 O\n0.125680 0.020403 0.446833 O\n0.020403 0.125680 0.946833 O\n0.979597 0.874320 0.053167 O\n0.139481 0.045364 0.097220 O\n0.860519 0.954636 0.902780 O\n0.954636 0.860519 0.402780 O\n0.045364 0.139481 0.597220 O\n0.499340 0.064823 0.407691 O\n0.500660 0.935177 0.592309 O\n0.935177 0.500660 0.092309 O\n0.064823 0.499340 0.907691 O\n0.488117 0.924301 0.274352 O\n0.511883 0.075699 0.725648 O\n0.075699 0.511883 0.225648 O\n0.924301 0.488117 0.774352 O\n0.887076 0.960951 0.233870 O\n0.112924 0.039049 0.766130 O\n0.039049 0.112924 0.266130 O\n0.960951 0.887076 0.733870 O\n",
"nsites": 102,
"nelements": 3,
"elements": [
"Pr",
"Mo",
"O"
],
"chemical_system": "Mo-O-Pr",
"density": 4.812006215579742,
"density_atomic": 0.0646819411245355,
"volume": 1576.9471080593282,
"volume_molar": 9.310389662557064,
"formula_full": "Pr12 Mo18 O72",
"formula_reduced": "Pr2(MoO4)3",
"formula_anonymous": "A2B3C12",
"energy": -875.1328949499999,
"energy_per_atom": -8.579734264215686,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -768.03289495,
"band_gap": 3.6007,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1486254,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.794000Z",
"spacegroup": 15
},
{
"id": "mp-861267",
"created_at": "2022-09-04T14:39:38.539537Z",
"structure_string": "Li12 Mn1 V3 P4 C4 O28\n1.0\n6.624613 0.000000 0.000000\n0.000000 8.503437 0.000000\n0.000000 0.871302 9.976222\nLi Mn V P C O\n12 1 3 4 4 28\ndirect\n0.000000 0.902919 0.618428 Li\n0.000000 0.907127 0.118636 Li\n0.223604 0.721854 0.875539 Li\n0.776396 0.721854 0.875539 Li\n0.223369 0.724017 0.376402 Li\n0.776631 0.724017 0.376402 Li\n0.724743 0.277688 0.624000 Li\n0.275257 0.277688 0.624000 Li\n0.722700 0.277065 0.123308 Li\n0.277300 0.277065 0.123308 Li\n0.500000 0.095084 0.882371 Li\n0.500000 0.094644 0.382566 Li\n0.000000 0.339544 0.389760 Mn\n0.500000 0.669881 0.604033 V\n0.500000 0.670050 0.103578 V\n0.000000 0.329890 0.896899 V\n0.000000 0.587699 0.641106 P\n0.000000 0.591269 0.138118 P\n0.500000 0.411066 0.860010 P\n0.500000 0.410923 0.360354 P\n0.500000 0.964452 0.650609 C\n0.500000 0.964459 0.150397 C\n0.000000 0.035371 0.849631 C\n0.000000 0.032869 0.351040 C\n0.500000 0.924732 0.527901 O\n0.000000 0.889560 0.822549 O\n0.500000 0.924985 0.027711 O\n0.500000 0.851484 0.747357 O\n0.000000 0.886940 0.321660 O\n0.500000 0.851371 0.247129 O\n0.182414 0.690017 0.587887 O\n0.817586 0.690017 0.587887 O\n0.182936 0.692092 0.084820 O\n0.817064 0.692092 0.084820 O\n0.500000 0.577837 0.910436 O\n0.000000 0.569730 0.797979 O\n0.500000 0.577788 0.410623 O\n0.000000 0.575228 0.294881 O\n0.500000 0.430466 0.703369 O\n0.000000 0.420248 0.591415 O\n0.500000 0.430319 0.203599 O\n0.000000 0.421960 0.091682 O\n0.317517 0.308401 0.912930 O\n0.682483 0.308401 0.912930 O\n0.683261 0.308803 0.412814 O\n0.316739 0.308803 0.412814 O\n0.000000 0.148803 0.753108 O\n0.500000 0.110680 0.677620 O\n0.000000 0.145797 0.254022 O\n0.000000 0.075235 0.972445 O\n0.500000 0.110620 0.177571 O\n0.000000 0.069099 0.474006 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P-V",
"density": 2.6917500080708887,
"density_atomic": 0.09252992875042551,
"volume": 561.9803311451363,
"volume_molar": 6.5083166509758135,
"formula_full": "Li12 Mn1 V3 P4 C4 O28",
"formula_reduced": "Li12MnV3P4(CO7)4",
"formula_anonymous": "AB3C4D4E12F28",
"energy": -382.49524635,
"energy_per_atom": -7.3556778144230766,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -356.49124635,
"band_gap": 2.7204,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 14.0095162,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.098000Z",
"spacegroup": 6
},
{
"id": "mp-560997",
"created_at": "2022-09-04T14:39:38.567773Z",
"structure_string": "K8 V8 F32\n1.0\n7.748286 0.000000 0.000000\n0.000000 7.905281 0.000000\n0.000000 0.000000 12.617795\nK V F\n8 8 32\ndirect\n0.250000 0.624223 0.515685 K\n0.750000 0.375777 0.484315 K\n0.750000 0.124223 0.984315 K\n0.250000 0.875777 0.015685 K\n0.250000 0.125227 0.527860 K\n0.750000 0.874773 0.472140 K\n0.750000 0.625227 0.972140 K\n0.250000 0.374773 0.027860 K\n0.500545 0.625431 0.248546 V\n0.000545 0.374569 0.751454 V\n0.499455 0.125431 0.251454 V\n0.999455 0.874569 0.748546 V\n0.499455 0.374569 0.751454 V\n0.999455 0.625431 0.248546 V\n0.500545 0.874569 0.748546 V\n0.000545 0.125431 0.251454 V\n0.450359 0.375501 0.248390 F\n0.950359 0.624499 0.751610 F\n0.549641 0.875501 0.251610 F\n0.049641 0.124499 0.748390 F\n0.549641 0.624499 0.751610 F\n0.049641 0.375501 0.248390 F\n0.450359 0.124499 0.748390 F\n0.950359 0.875501 0.251610 F\n0.250000 0.421783 0.783682 F\n0.750000 0.578217 0.216318 F\n0.750000 0.921783 0.716318 F\n0.250000 0.078217 0.283682 F\n0.750000 0.327717 0.719788 F\n0.250000 0.672283 0.280212 F\n0.250000 0.827717 0.780212 F\n0.750000 0.172283 0.219788 F\n0.045068 0.117268 0.101336 F\n0.545068 0.882732 0.898664 F\n0.954932 0.617268 0.398664 F\n0.454932 0.382732 0.601336 F\n0.954932 0.882732 0.898664 F\n0.454932 0.117268 0.101336 F\n0.045068 0.382732 0.601336 F\n0.545068 0.617268 0.398664 F\n0.957072 0.133013 0.401837 F\n0.457072 0.866987 0.598163 F\n0.042928 0.633013 0.098163 F\n0.542928 0.366987 0.901837 F\n0.042928 0.866987 0.598163 F\n0.542928 0.133013 0.401837 F\n0.957072 0.366987 0.901837 F\n0.457072 0.633013 0.098163 F\n",
"nsites": 48,
"nelements": 3,
"elements": [
"K",
"V",
"F"
],
"chemical_system": "F-K-V",
"density": 2.8538303840320327,
"density_atomic": 0.0621061796920852,
"volume": 772.869950107672,
"volume_molar": 9.696524226505371,
"formula_full": "K8 V8 F32",
"formula_reduced": "KVF4",
"formula_anonymous": "ABC4",
"energy": -297.74314391,
"energy_per_atom": -6.202982164791667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.35914391,
"band_gap": 1.9296,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9988752,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.819000Z",
"spacegroup": 62
},
{
"id": "mp-8075",
"created_at": "2022-09-04T14:39:34.178182Z",
"structure_string": "Na2 Be8 Sb2 O14\n1.0\n2.743826 -4.752446 0.000000\n2.743826 4.752446 0.000000\n0.000000 0.000000 8.944429\nNa Be Sb O\n2 8 2 14\ndirect\n0.666667 0.333333 0.125212 Na\n0.333333 0.666667 0.625212 Na\n0.834381 0.165619 0.813404 Be\n0.668761 0.834381 0.313404 Be\n0.165619 0.331239 0.313404 Be\n0.165619 0.834381 0.313404 Be\n0.000000 0.000000 0.060803 Be\n0.000000 0.000000 0.560803 Be\n0.331239 0.165619 0.813404 Be\n0.834381 0.668761 0.813404 Be\n0.666667 0.333333 0.500420 Sb\n0.333333 0.666667 0.000420 Sb\n0.839272 0.678544 0.628985 O\n0.000000 0.000000 0.375354 O\n0.000000 0.000000 0.875354 O\n0.160728 0.321456 0.128985 O\n0.678544 0.839272 0.128985 O\n0.839272 0.160728 0.628985 O\n0.494905 0.505095 0.371016 O\n0.989810 0.494905 0.871016 O\n0.505095 0.010190 0.871016 O\n0.494905 0.989810 0.371016 O\n0.010190 0.505095 0.371016 O\n0.505095 0.494905 0.871016 O\n0.160728 0.839272 0.128985 O\n0.321456 0.160728 0.628985 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Na",
"Be",
"Sb",
"O"
],
"chemical_system": "Be-Na-O-Sb",
"density": 4.168553044774736,
"density_atomic": 0.11145946992805418,
"volume": 233.26864928375045,
"volume_molar": 5.402987080314685,
"formula_full": "Na2 Be8 Sb2 O14",
"formula_reduced": "NaBe4SbO7",
"formula_anonymous": "ABC4D7",
"energy": -180.58508905,
"energy_per_atom": -6.9455803480769225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.96708905,
"band_gap": 3.3858999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002206,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.754000Z",
"spacegroup": 186
},
{
"id": "mp-1516690",
"created_at": "2022-09-04T14:39:38.623512Z",
"structure_string": "Ba1 Li1 Ce1 Sb1 O6\n1.0\n0.000000 -4.235196 -4.235196\n4.235196 0.000000 -4.235196\n4.235196 -4.235196 0.000000\nBa Li Ce Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Li\n-0.000000 -0.000000 -0.000000 Ce\n0.500000 0.500000 0.500000 Sb\n0.737282 0.262718 0.262718 O\n0.262718 0.737282 0.737282 O\n0.737282 0.262718 0.737282 O\n0.262718 0.737282 0.262718 O\n0.737282 0.737282 0.262718 O\n0.262718 0.262718 0.737282 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Li",
"Ce",
"Sb",
"O"
],
"chemical_system": "Ba-Ce-Li-O-Sb",
"density": 5.488121590033762,
"density_atomic": 0.06581872467262101,
"volume": 151.93244855076563,
"volume_molar": 9.149585911841685,
"formula_full": "Ba1 Li1 Ce1 Sb1 O6",
"formula_reduced": "BaLiCeSbO6",
"formula_anonymous": "ABCDE6",
"energy": -71.29726555,
"energy_per_atom": -7.129726555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.17526555,
"band_gap": 1.9094,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.722000Z",
"spacegroup": 216
},
{
"id": "mp-21541",
"created_at": "2022-09-04T14:39:42.794346Z",
"structure_string": "Ca4 V8 P8 O36\n1.0\n6.543999 0.000000 0.000000\n0.000000 7.473020 0.000000\n0.000000 0.000000 14.363890\nCa V P O\n4 8 8 36\ndirect\n0.250000 0.888387 0.278567 Ca\n0.250000 0.611613 0.778567 Ca\n0.750000 0.388387 0.221433 Ca\n0.750000 0.111613 0.721433 Ca\n0.250000 0.351614 0.381165 V\n0.750000 0.648386 0.618835 V\n0.750000 0.851614 0.118835 V\n0.250000 0.148386 0.881165 V\n0.000000 0.000000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.500000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.750000 0.359442 0.432897 P\n0.250000 0.640558 0.567103 P\n0.250000 0.859442 0.067103 P\n0.750000 0.140558 0.932897 P\n0.250000 0.388910 0.191925 P\n0.250000 0.111090 0.691925 P\n0.750000 0.888910 0.308075 P\n0.750000 0.611090 0.808075 P\n0.554278 0.605320 0.869730 O\n0.054278 0.394680 0.130270 O\n0.445722 0.105320 0.630270 O\n0.945722 0.894680 0.369730 O\n0.445722 0.394680 0.130270 O\n0.945722 0.605320 0.869730 O\n0.554278 0.894680 0.369730 O\n0.054278 0.105320 0.630270 O\n0.750000 0.327141 0.982340 O\n0.250000 0.672859 0.017660 O\n0.250000 0.827141 0.517660 O\n0.750000 0.172859 0.482340 O\n0.250000 0.124298 0.445740 O\n0.750000 0.875702 0.554260 O\n0.750000 0.624298 0.054260 O\n0.250000 0.375702 0.945740 O\n0.250000 0.215415 0.251693 O\n0.750000 0.784585 0.748307 O\n0.750000 0.715415 0.248307 O\n0.250000 0.284585 0.751693 O\n0.935374 0.130473 0.866880 O\n0.435374 0.869527 0.133120 O\n0.064626 0.630473 0.633120 O\n0.564626 0.369527 0.366880 O\n0.064626 0.869527 0.133120 O\n0.564626 0.130473 0.866880 O\n0.935374 0.369527 0.366880 O\n0.435374 0.630473 0.633120 O\n0.250000 0.498574 0.491634 O\n0.750000 0.041182 0.234257 O\n0.750000 0.458818 0.734257 O\n0.250000 0.541182 0.265743 O\n0.250000 0.001426 0.991634 O\n0.750000 0.998574 0.008366 O\n0.750000 0.501426 0.508366 O\n0.250000 0.958818 0.765743 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Ca",
"V",
"P",
"O"
],
"chemical_system": "Ca-O-P-V",
"density": 3.289697599022172,
"density_atomic": 0.07972170669093662,
"volume": 702.4435668079659,
"volume_molar": 7.553953634417919,
"formula_full": "Ca4 V8 P8 O36",
"formula_reduced": "CaV2P2O9",
"formula_anonymous": "AB2C2D9",
"energy": -464.61559919,
"energy_per_atom": -8.296707128392857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -426.28359919,
"band_gap": 1.5018000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.774000Z",
"spacegroup": 62
},
{
"id": "mp-1027293",
"created_at": "2022-09-04T14:39:34.185928Z",
"structure_string": "Mo2 W2 Se2 S6\n1.0\n1.613545 -2.794743 0.000000\n1.613545 2.794743 0.000000\n0.000000 0.000000 36.417093\nMo W Se S\n2 2 2 6\ndirect\n0.000000 0.000000 0.093902 Mo\n0.333333 0.666667 0.657603 Mo\n0.000000 0.000000 0.469656 W\n0.333333 0.666667 0.281753 W\n0.333333 0.666667 0.422475 Se\n0.333333 0.666667 0.516852 Se\n0.000000 0.000000 0.324589 S\n0.000000 0.000000 0.700203 S\n0.333333 0.666667 0.051276 S\n0.333333 0.666667 0.136537 S\n0.000000 0.000000 0.238933 S\n0.000000 0.000000 0.614968 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-W",
"density": 4.600131148202131,
"density_atomic": 0.03653616973656513,
"volume": 328.4416534771703,
"volume_molar": 16.482682239055524,
"formula_full": "Mo2 W2 Se2 S6",
"formula_reduced": "MoWSeS3",
"formula_anonymous": "ABCD3",
"energy": -92.56710018,
"energy_per_atom": -7.713925015,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.60510018,
"band_gap": 0.5671999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001636,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.693000Z",
"spacegroup": 156
},
{
"id": "mp-1217927",
"created_at": "2022-09-04T14:39:36.247295Z",
"structure_string": "Ta4 Ti4 Fe4 O24\n1.0\n4.709406 -0.000208 -0.000079\n0.000055 -4.708904 9.090678\n0.000417 -9.418762 -0.000493\nTa Ti Fe O\n4 4 4 24\ndirect\n0.499847 0.833931 0.832988 Ta\n0.499954 0.834100 0.332950 Ta\n0.000060 0.334079 0.333021 Ta\n0.000155 0.333868 0.833080 Ta\n0.500104 0.499311 0.000324 Ti\n0.500214 0.499372 0.500365 Ti\n0.999911 0.999241 0.000279 Ti\n0.999781 0.999374 0.500343 Ti\n0.500113 0.168163 0.166110 Fe\n0.000128 0.667731 0.166040 Fe\n0.499939 0.167588 0.666085 Fe\n0.999853 0.667624 0.665976 Fe\n0.192567 0.165470 0.013557 O\n0.192566 0.165386 0.513557 O\n0.807421 0.165348 0.321094 O\n0.807434 0.165336 0.821035 O\n0.307426 0.665412 0.013596 O\n0.307436 0.665364 0.513599 O\n0.692575 0.665311 0.821062 O\n0.692575 0.665323 0.321128 O\n0.199999 0.496210 0.851934 O\n0.200023 0.496207 0.351975 O\n0.799731 0.496139 0.151896 O\n0.799702 0.496207 0.651836 O\n0.300004 0.996260 0.351966 O\n0.299984 0.996220 0.851924 O\n0.700241 0.996167 0.151924 O\n0.700276 0.996201 0.651843 O\n0.196981 0.837895 0.679454 O\n0.197009 0.837848 0.179524 O\n0.803234 0.837875 0.982638 O\n0.803211 0.837832 0.482663 O\n0.302981 0.337908 0.179508 O\n0.302999 0.337918 0.679454 O\n0.696797 0.337937 0.982618 O\n0.696769 0.337851 0.482646 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ta",
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-O-Ta-Ti",
"density": 6.270094456250702,
"density_atomic": 0.08927595327306201,
"volume": 403.2440839907848,
"volume_molar": 6.745535095638247,
"formula_full": "Ta4 Ti4 Fe4 O24",
"formula_reduced": "TaTiFeO6",
"formula_anonymous": "ABCD6",
"energy": -336.90950406,
"energy_per_atom": -9.358597335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.39750406,
"band_gap": 1.3284000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.219000Z",
"spacegroup": 102
},
{
"id": "mp-1210924",
"created_at": "2022-09-04T14:39:42.881265Z",
"structure_string": "Li2 Tb4 Ru2 O12\n1.0\n5.761518 0.000000 0.000000\n0.000000 5.326993 0.000000\n0.000000 5.224684 7.622361\nLi Tb Ru O\n2 4 2 12\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.079588 0.728665 0.751684 Tb\n0.920412 0.271335 0.248316 Tb\n0.579588 0.271335 0.748316 Tb\n0.420412 0.728665 0.251684 Tb\n0.500000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.457653 0.872149 0.745153 O\n0.542347 0.127851 0.254847 O\n0.957653 0.127851 0.754847 O\n0.042347 0.872149 0.245153 O\n0.795088 0.765455 0.562145 O\n0.204912 0.234545 0.437855 O\n0.295088 0.234545 0.937855 O\n0.704912 0.765455 0.062145 O\n0.320839 0.639190 0.555670 O\n0.679161 0.360810 0.444330 O\n0.820839 0.360810 0.944330 O\n0.179161 0.639190 0.055670 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Tb",
"Ru",
"O"
],
"chemical_system": "Li-O-Ru-Tb",
"density": 7.4083750311748195,
"density_atomic": 0.08549120394226305,
"volume": 233.9421961294066,
"volume_molar": 7.044164173974069,
"formula_full": "Li2 Tb4 Ru2 O12",
"formula_reduced": "LiTb2RuO6",
"formula_anonymous": "ABC2D6",
"energy": -157.59290758,
"energy_per_atom": -7.879645379,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.34890758,
"band_gap": 0.3348,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.0041222,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.092000Z",
"spacegroup": 14
},
{
"id": "mp-1030292",
"created_at": "2022-09-04T14:39:37.167007Z",
"structure_string": "Te4 Mo2 W2 Se4\n1.0\n1.719334 -2.977974 0.000000\n1.719334 2.977974 0.000000\n0.000000 0.000000 39.116342\nTe Mo W Se\n4 2 2 4\ndirect\n0.333333 0.666667 0.046509 Te\n0.333333 0.666667 0.421958 Te\n0.333333 0.666667 0.141338 Te\n0.333333 0.666667 0.517371 Te\n0.000000 0.000000 0.093909 Mo\n0.333333 0.666667 0.281774 Mo\n0.000000 0.000000 0.469633 W\n0.333333 0.666667 0.657539 W\n0.000000 0.000000 0.323653 Se\n0.000000 0.000000 0.699478 Se\n0.000000 0.000000 0.239980 Se\n0.000000 0.000000 0.615606 Se\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"Se"
],
"chemical_system": "Mo-Se-Te-W",
"density": 5.744870866451569,
"density_atomic": 0.029957934205008193,
"volume": 400.56166482914267,
"volume_molar": 20.101989405508654,
"formula_full": "Te4 Mo2 W2 Se4",
"formula_reduced": "Te2MoWSe2",
"formula_anonymous": "ABC2D2",
"energy": -82.15277207999999,
"energy_per_atom": -6.846064339999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.57677208,
"band_gap": 1.6154000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013523,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.069000Z",
"spacegroup": 156
},
{
"id": "mp-1224650",
"created_at": "2022-09-04T14:39:36.916317Z",
"structure_string": "H2 W4 C18 N2 O20\n1.0\n-0.004022 0.029948 7.163955\n-1.426892 9.172358 3.335893\n-12.740864 0.067512 0.289710\nH W C N O\n2 4 18 2 20\ndirect\n0.256547 0.190586 0.297729 H\n0.743453 0.809414 0.702271 H\n0.070199 0.389865 0.271526 W\n0.929801 0.610135 0.728474 W\n0.248465 0.027442 0.234779 W\n0.751535 0.972558 0.765221 W\n0.496359 0.045909 0.154822 C\n0.503641 0.954091 0.845178 C\n0.188521 0.417897 0.120750 C\n0.811479 0.582103 0.879250 C\n0.965736 0.336711 0.421750 C\n0.034264 0.663289 0.578250 C\n0.090296 0.118735 0.092119 C\n0.909704 0.881265 0.907881 C\n0.314947 0.415233 0.343292 C\n0.685053 0.584767 0.656708 C\n0.821984 0.365140 0.203422 C\n0.178016 0.634860 0.796578 C\n0.419841 0.920392 0.372571 C\n0.580159 0.079608 0.627429 C\n0.992697 0.022883 0.312304 C\n0.007303 0.977117 0.687696 C\n0.305335 0.826754 0.193952 C\n0.694665 0.173246 0.806048 C\n0.932764 0.591756 0.263456 N\n0.067236 0.408244 0.736544 N\n0.250566 0.433838 0.037134 O\n0.749434 0.566162 0.962866 O\n0.515468 0.855877 0.448552 O\n0.484532 0.144123 0.551448 O\n0.632505 0.057468 0.107737 O\n0.367495 0.942532 0.892263 O\n0.677900 0.359103 0.168992 O\n0.322100 0.640897 0.831008 O\n0.007591 0.168199 0.010023 O\n0.992409 0.831801 0.989977 O\n0.444151 0.435869 0.382626 O\n0.555849 0.564131 0.617374 O\n0.907116 0.308921 0.504724 O\n0.092884 0.691079 0.495276 O\n0.343101 0.709572 0.172484 O\n0.656899 0.290428 0.827516 O\n0.846740 0.024994 0.355520 O\n0.153260 0.975006 0.644480 O\n0.850372 0.719036 0.257222 O\n0.149628 0.280964 0.742778 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"H",
"W",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-W",
"density": 2.5876288468243387,
"density_atomic": 0.055073569861458366,
"volume": 835.2463825336981,
"volume_molar": 10.934720184562467,
"formula_full": "H2 W4 C18 N2 O20",
"formula_reduced": "HW2C9NO10",
"formula_anonymous": "ABC2D9E10",
"energy": -371.98384132000007,
"energy_per_atom": -8.086605246086958,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -340.13384132,
"band_gap": 1.8539,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0021904,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.642000Z",
"spacegroup": 2
},
{
"id": "mp-648384",
"created_at": "2022-09-04T14:39:39.313900Z",
"structure_string": "K8 B40 O64\n1.0\n8.181695 0.000000 0.000000\n0.000000 12.478736 0.000000\n0.000000 0.000000 17.198597\nK B O\n8 40 64\ndirect\n0.598249 0.141370 0.824275 K\n0.401751 0.858630 0.175725 K\n0.098249 0.141370 0.675725 K\n0.901751 0.858630 0.324275 K\n0.901751 0.641370 0.824275 K\n0.401751 0.641370 0.675725 K\n0.098249 0.358630 0.175725 K\n0.598249 0.358630 0.324275 K\n0.534571 0.068996 0.554542 B\n0.439249 0.776824 0.981291 B\n0.767959 0.446801 0.491259 B\n0.708634 0.860279 0.989133 B\n0.291366 0.360279 0.510867 B\n0.721905 0.228899 0.189311 B\n0.939249 0.776824 0.518709 B\n0.721905 0.271101 0.689311 B\n0.232041 0.946801 0.008741 B\n0.732041 0.553199 0.991259 B\n0.708634 0.639721 0.489133 B\n0.465429 0.931004 0.445458 B\n0.291366 0.139721 0.010867 B\n0.534571 0.431004 0.054542 B\n0.060751 0.223176 0.481291 B\n0.439249 0.723176 0.481291 B\n0.791366 0.139721 0.489133 B\n0.965429 0.931004 0.054542 B\n0.791366 0.360279 0.989133 B\n0.267959 0.053199 0.508741 B\n0.221905 0.271101 0.810689 B\n0.034571 0.431004 0.445458 B\n0.267959 0.446801 0.008741 B\n0.965429 0.568996 0.554542 B\n0.732041 0.946801 0.491259 B\n0.208634 0.639721 0.010867 B\n0.208634 0.860279 0.510867 B\n0.034571 0.068996 0.945458 B\n0.221905 0.228899 0.310689 B\n0.767959 0.053199 0.991259 B\n0.278095 0.771101 0.810689 B\n0.278095 0.728899 0.310689 B\n0.778095 0.771101 0.689311 B\n0.939249 0.723176 0.018709 B\n0.060751 0.276824 0.981291 B\n0.560751 0.276824 0.518709 B\n0.560751 0.223176 0.018709 B\n0.232041 0.553199 0.508741 B\n0.778095 0.728899 0.189311 B\n0.465429 0.568996 0.945458 B\n0.843758 0.860001 0.509668 O\n0.605742 0.776195 0.978190 O\n0.879069 0.477194 0.556422 O\n0.688994 0.709622 0.648486 O\n0.188994 0.709622 0.851514 O\n0.376253 0.678570 0.267137 O\n0.877740 0.083211 0.923810 O\n0.894258 0.223805 0.478190 O\n0.894258 0.276195 0.978190 O\n0.120931 0.522806 0.443578 O\n0.311006 0.209622 0.851514 O\n0.373962 0.664740 0.981406 O\n0.670651 0.540147 0.470052 O\n0.843758 0.639999 0.009668 O\n0.105742 0.776195 0.521810 O\n0.170651 0.540147 0.029948 O\n0.873962 0.664740 0.518594 O\n0.156242 0.139999 0.490332 O\n0.623747 0.321430 0.732863 O\n0.623747 0.178570 0.232863 O\n0.122260 0.583211 0.576190 O\n0.670651 0.959853 0.970052 O\n0.379069 0.477194 0.943578 O\n0.329349 0.040147 0.029948 O\n0.620931 0.977194 0.556422 O\n0.876253 0.678570 0.232863 O\n0.373962 0.835260 0.481406 O\n0.879069 0.022806 0.056422 O\n0.126038 0.164740 0.981406 O\n0.656242 0.139999 0.009668 O\n0.376253 0.821430 0.767137 O\n0.622260 0.916789 0.423810 O\n0.156242 0.360001 0.990332 O\n0.876253 0.821430 0.732863 O\n0.123747 0.321430 0.767137 O\n0.329349 0.459853 0.529948 O\n0.123747 0.178570 0.267137 O\n0.811006 0.209622 0.648486 O\n0.311006 0.290378 0.351514 O\n0.170651 0.959853 0.529948 O\n0.873962 0.835260 0.018594 O\n0.379069 0.022806 0.443578 O\n0.394258 0.223805 0.021810 O\n0.377740 0.083211 0.576190 O\n0.120931 0.977194 0.943578 O\n0.626038 0.335260 0.018594 O\n0.105742 0.723805 0.021810 O\n0.811006 0.290378 0.148486 O\n0.829349 0.040147 0.470052 O\n0.343758 0.639999 0.490332 O\n0.622260 0.583211 0.923810 O\n0.394258 0.276195 0.521810 O\n0.656242 0.360001 0.509668 O\n0.688994 0.790378 0.148486 O\n0.188994 0.790378 0.351514 O\n0.126038 0.335260 0.481406 O\n0.620931 0.522806 0.056422 O\n0.343758 0.860001 0.990332 O\n0.377740 0.416789 0.076190 O\n0.829349 0.459853 0.970052 O\n0.122260 0.916789 0.076190 O\n0.877740 0.416789 0.423810 O\n0.605742 0.723805 0.478190 O\n0.626038 0.164740 0.518594 O\n",
"nsites": 112,
"nelements": 3,
"elements": [
"K",
"B",
"O"
],
"chemical_system": "B-K-O",
"density": 1.6730779660576776,
"density_atomic": 0.06378390730459399,
"volume": 1755.9288029369955,
"volume_molar": 9.441473585557937,
"formula_full": "K8 B40 O64",
"formula_reduced": "KB5O8",
"formula_anonymous": "AB5C8",
"energy": -876.17970356,
"energy_per_atom": -7.8230330675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -832.21170356,
"band_gap": 4.1369,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008656,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.548000Z",
"spacegroup": 61
}
]
}