HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=60",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=58",
"results": [
{
"id": "mp-1143241",
"created_at": "2022-09-04T14:39:08.099142Z",
"structure_string": "Cr12 Si12 O48\n1.0\n-5.613921 5.613921 5.613921\n5.613921 -5.613921 5.613921\n5.613921 5.613921 -5.613921\nCr Si O\n12 12 48\ndirect\n0.875000 0.750000 0.625000 Cr\n0.875000 0.625000 0.250000 Cr\n0.625000 0.875000 0.750000 Cr\n0.250000 0.875000 0.625000 Cr\n0.750000 0.625000 0.875000 Cr\n0.625000 0.250000 0.875000 Cr\n0.125000 0.250000 0.375000 Cr\n0.125000 0.375000 0.750000 Cr\n0.375000 0.125000 0.250000 Cr\n0.750000 0.125000 0.375000 Cr\n0.250000 0.375000 0.125000 Cr\n0.375000 0.750000 0.125000 Cr\n0.125000 0.750000 0.875000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.875000 0.125000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.375000 0.625000 0.750000 Si\n0.250000 0.125000 0.875000 Si\n0.625000 0.375000 0.250000 Si\n0.125000 0.875000 0.250000 Si\n0.750000 0.375000 0.625000 Si\n0.875000 0.250000 0.125000 Si\n0.592280 0.903525 0.368111 O\n0.368111 0.592280 0.903525 O\n0.275831 0.311245 0.907720 O\n0.464586 0.596475 0.188755 O\n0.311245 0.903525 0.035414 O\n0.131889 0.035414 0.224169 O\n0.368111 0.275831 0.464586 O\n0.903525 0.368111 0.592280 O\n0.188755 0.224169 0.592280 O\n0.464586 0.368111 0.275831 O\n0.903525 0.035414 0.311245 O\n0.596475 0.907720 0.131889 O\n0.907720 0.131889 0.596475 O\n0.275831 0.464586 0.368111 O\n0.592280 0.188755 0.224169 O\n0.224169 0.592280 0.188755 O\n0.035414 0.311245 0.903525 O\n0.907720 0.275831 0.311245 O\n0.035414 0.224169 0.131889 O\n0.811245 0.775831 0.407720 O\n0.311245 0.907720 0.275831 O\n0.596475 0.188755 0.464586 O\n0.224169 0.131889 0.035414 O\n0.131889 0.596475 0.907720 O\n0.407720 0.096475 0.631889 O\n0.631889 0.407720 0.096475 O\n0.724169 0.688755 0.092280 O\n0.535414 0.403525 0.811245 O\n0.688755 0.096475 0.964586 O\n0.868111 0.964586 0.775831 O\n0.631889 0.724169 0.535414 O\n0.096475 0.631889 0.407720 O\n0.868111 0.403525 0.092280 O\n0.775831 0.868111 0.964586 O\n0.403525 0.811245 0.535414 O\n0.688755 0.092280 0.724169 O\n0.811245 0.535414 0.403525 O\n0.964586 0.775831 0.868111 O\n0.092280 0.724169 0.688755 O\n0.964586 0.688755 0.096475 O\n0.775831 0.407720 0.811245 O\n0.407720 0.811245 0.775831 O\n0.724169 0.535414 0.631889 O\n0.092280 0.868111 0.403525 O\n0.403525 0.092280 0.868111 O\n0.096475 0.964586 0.688755 O\n0.535414 0.631889 0.724169 O\n0.188755 0.464586 0.596475 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Cr",
"Si",
"O"
],
"chemical_system": "Cr-O-Si",
"density": 4.056698672484752,
"density_atomic": 0.10173575548053074,
"volume": 707.7157844842338,
"volume_molar": 5.919394544774834,
"formula_full": "Cr12 Si12 O48",
"formula_reduced": "CrSiO4",
"formula_anonymous": "ABC4",
"energy": -576.1603784399999,
"energy_per_atom": -8.002227478333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -519.19637844,
"band_gap": 0.734,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9992959,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.689000Z",
"spacegroup": 230
},
{
"id": "mp-1102613",
"created_at": "2022-09-04T14:39:08.102315Z",
"structure_string": "La3 Zn4 Pt4\n1.0\n-2.088232 3.786148 7.240561\n2.088232 -3.786148 7.240561\n2.088232 3.786148 -7.240561\nLa Zn Pt\n3 4 4\ndirect\n0.500000 0.000000 0.500000 La\n0.871814 0.871814 0.000000 La\n0.128186 0.128186 0.000000 La\n0.480810 0.673829 0.806981 Zn\n0.866848 0.673829 0.193019 Zn\n0.133152 0.326171 0.806981 Zn\n0.519190 0.326171 0.193019 Zn\n0.282481 0.782481 0.500000 Pt\n0.717519 0.217519 0.500000 Pt\n0.801541 0.500000 0.301541 Pt\n0.198459 0.500000 0.698459 Pt\n",
"nsites": 11,
"nelements": 3,
"elements": [
"La",
"Zn",
"Pt"
],
"chemical_system": "La-Pt-Zn",
"density": 10.57798845389507,
"density_atomic": 0.048037914412391525,
"volume": 228.98579454487134,
"volume_molar": 12.536224425360503,
"formula_full": "La3 Zn4 Pt4",
"formula_reduced": "La3(ZnPt)4",
"formula_anonymous": "A3B4C4",
"energy": -54.04251798,
"energy_per_atom": -4.91295618,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.04251798,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022353,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.997000Z",
"spacegroup": 71
},
{
"id": "mp-40134",
"created_at": "2022-09-04T14:39:08.103123Z",
"structure_string": "Zn1 Si1 H12 O6 F6\n1.0\n4.287414 -4.781663 0.000000\n4.287414 4.781663 0.000000\n-1.045474 0.000000 6.336656\nZn Si H O F\n1 1 12 6 6\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Si\n0.944772 0.600612 0.792652 H\n0.811629 0.317138 0.196004 H\n0.803996 0.188371 0.682862 H\n0.792652 0.944772 0.600612 H\n0.682862 0.803996 0.188371 H\n0.600612 0.792652 0.944772 H\n0.399388 0.207348 0.055228 H\n0.317138 0.196004 0.811629 H\n0.207348 0.055228 0.399388 H\n0.196004 0.811629 0.317138 H\n0.188371 0.682862 0.803996 H\n0.055228 0.399388 0.207348 H\n0.938895 0.302013 0.125968 O\n0.874032 0.061105 0.697987 O\n0.697987 0.874032 0.061105 O\n0.302013 0.125968 0.938895 O\n0.125968 0.938895 0.302013 O\n0.061105 0.697987 0.874032 O\n0.728072 0.440070 0.634438 F\n0.634438 0.728072 0.440070 F\n0.559930 0.365562 0.271928 F\n0.440070 0.634438 0.728072 F\n0.365562 0.271928 0.559930 F\n0.271928 0.559930 0.365562 F\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Zn",
"Si",
"H",
"O",
"F"
],
"chemical_system": "F-H-O-Si-Zn",
"density": 2.016923266311591,
"density_atomic": 0.10007113709246335,
"volume": 259.8151750386989,
"volume_molar": 6.017859829488782,
"formula_full": "Zn1 Si1 H12 O6 F6",
"formula_reduced": "ZnSiH12(OF)6",
"formula_anonymous": "ABC6D6E12",
"energy": -137.28030452000002,
"energy_per_atom": -5.280011712307693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.38630452,
"band_gap": 5.0995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007458,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.866000Z",
"spacegroup": 148
},
{
"id": "mp-1027171",
"created_at": "2022-09-04T14:39:08.107724Z",
"structure_string": "Te2 Mo2 W2 Se2 S4\n1.0\n1.656635 -2.869376 0.000000\n1.656635 2.869376 0.000000\n0.000000 0.000000 39.328293\nTe Mo W Se S\n2 2 2 2 4\ndirect\n0.666667 0.333333 0.422021 Te\n0.666667 0.333333 0.519865 Te\n0.333333 0.666667 0.093729 Mo\n0.666667 0.333333 0.657936 Mo\n0.333333 0.666667 0.470908 W\n0.666667 0.333333 0.280323 W\n0.333333 0.666667 0.323141 Se\n0.333333 0.666667 0.237481 Se\n0.333333 0.666667 0.696760 S\n0.666667 0.333333 0.054895 S\n0.666667 0.333333 0.132541 S\n0.333333 0.666667 0.619148 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 4.889487746660254,
"density_atomic": 0.032094592037559426,
"volume": 373.8947666309865,
"volume_molar": 18.763724283992932,
"formula_full": "Te2 Mo2 W2 Se2 S4",
"formula_reduced": "TeMoWSeS2",
"formula_anonymous": "ABCDE2",
"energy": -86.87955624,
"energy_per_atom": -7.23996302,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.92355624,
"band_gap": 1.0100999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0673213,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.716000Z",
"spacegroup": 156
},
{
"id": "mp-850221",
"created_at": "2022-09-04T14:39:08.109713Z",
"structure_string": "H56 Ru2 S4 N12 O20\n1.0\n10.053462 0.000000 0.000000\n0.000000 6.332615 0.000000\n0.000000 1.217439 12.579172\nH Ru S N O\n56 2 4 12 20\ndirect\n0.623323 0.835519 0.332494 H\n0.876677 0.835519 0.832494 H\n0.376677 0.164481 0.667506 H\n0.123323 0.164481 0.167506 H\n0.497158 0.680922 0.371966 H\n0.002842 0.680922 0.871966 H\n0.502842 0.319078 0.628034 H\n0.997158 0.319078 0.128034 H\n0.471202 0.903974 0.298253 H\n0.028798 0.903974 0.798253 H\n0.528798 0.096026 0.701747 H\n0.971202 0.096026 0.201747 H\n0.376925 0.620457 0.522663 H\n0.123075 0.620457 0.022663 H\n0.623075 0.379543 0.477337 H\n0.876925 0.379543 0.977337 H\n0.378459 0.716468 0.641741 H\n0.121541 0.716468 0.141741 H\n0.621541 0.283532 0.358259 H\n0.878459 0.283532 0.858259 H\n0.271001 0.804377 0.550390 H\n0.228999 0.804377 0.050390 H\n0.728999 0.195623 0.449610 H\n0.771001 0.195623 0.949610 H\n0.034529 0.150380 0.411331 H\n0.465471 0.150380 0.911331 H\n0.965471 0.849620 0.588669 H\n0.534529 0.849620 0.088669 H\n0.891380 0.047273 0.423523 H\n0.608620 0.047273 0.923523 H\n0.108620 0.952727 0.576477 H\n0.391380 0.952727 0.076477 H\n0.767482 0.390319 0.657805 H\n0.732518 0.390319 0.157805 H\n0.232518 0.609681 0.342195 H\n0.267482 0.609681 0.842195 H\n0.791485 0.141719 0.685257 H\n0.708515 0.141719 0.185257 H\n0.208515 0.858281 0.314743 H\n0.291485 0.858281 0.814743 H\n0.097194 0.566390 0.640072 H\n0.402806 0.566390 0.140072 H\n0.902806 0.433610 0.359928 H\n0.597194 0.433610 0.859928 H\n0.995977 0.351220 0.653726 H\n0.504023 0.351220 0.153726 H\n0.004023 0.648780 0.346274 H\n0.495977 0.648780 0.846274 H\n0.139380 0.339697 0.581081 H\n0.360620 0.339697 0.081081 H\n0.860620 0.660303 0.418919 H\n0.639380 0.660303 0.918919 H\n0.144908 0.334442 0.714934 H\n0.355092 0.334442 0.214935 H\n0.855092 0.665558 0.285066 H\n0.644908 0.665558 0.785066 H\n0.500000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.676689 0.811889 0.578200 S\n0.823311 0.811889 0.078200 S\n0.323311 0.188111 0.421800 S\n0.176689 0.188111 0.921800 S\n0.527802 0.836612 0.360214 N\n0.972198 0.836612 0.860214 N\n0.472198 0.163388 0.639786 N\n0.027802 0.163388 0.139786 N\n0.367168 0.755152 0.561660 N\n0.132832 0.755152 0.061660 N\n0.632832 0.244848 0.438340 N\n0.867168 0.244848 0.938340 N\n0.095712 0.400790 0.647086 N\n0.404288 0.400790 0.147086 N\n0.904288 0.599210 0.352914 N\n0.595712 0.599210 0.852914 N\n0.715747 0.882129 0.686566 O\n0.784253 0.882129 0.186566 O\n0.284253 0.117871 0.313434 O\n0.215747 0.117871 0.813434 O\n0.648791 0.574049 0.596695 O\n0.851209 0.574049 0.096695 O\n0.351209 0.425951 0.403305 O\n0.148791 0.425951 0.903305 O\n0.805107 0.835403 0.509905 O\n0.694893 0.835403 0.009905 O\n0.194893 0.164597 0.490095 O\n0.305107 0.164597 0.990095 O\n0.943428 0.155909 0.380484 O\n0.556572 0.155909 0.880484 O\n0.056572 0.844091 0.619516 O\n0.443428 0.844091 0.119516 O\n0.832086 0.283546 0.690104 O\n0.667914 0.283546 0.190104 O\n0.167914 0.716454 0.309896 O\n0.332086 0.716454 0.809896 O\n",
"nsites": 94,
"nelements": 5,
"elements": [
"H",
"Ru",
"S",
"N",
"O"
],
"chemical_system": "H-N-O-Ru-S",
"density": 1.8141082795837842,
"density_atomic": 0.11737539644250525,
"volume": 800.8492652550455,
"volume_molar": 5.130667024370703,
"formula_full": "H56 Ru2 S4 N12 O20",
"formula_reduced": "H28RuS2(N3O5)2",
"formula_anonymous": "AB2C6D10E28",
"energy": -512.36915491,
"energy_per_atom": -5.450735690531915,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -494.29715491,
"band_gap": 2.3276000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002186,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.803000Z",
"spacegroup": 14
},
{
"id": "mp-1200714",
"created_at": "2022-09-04T14:39:08.111194Z",
"structure_string": "Yb12 Ge52 Pt16\n1.0\n12.906412 0.000000 0.000000\n0.000000 12.906412 0.000000\n0.000000 0.000000 9.092874\nYb Ge Pt\n12 52 16\ndirect\n0.000000 0.000000 0.999502 Yb\n0.000000 0.000000 0.499502 Yb\n0.500000 0.500000 0.001913 Yb\n0.500000 0.500000 0.501913 Yb\n0.127873 0.377328 0.258378 Yb\n0.872127 0.622672 0.258378 Yb\n0.377328 0.872127 0.758378 Yb\n0.622672 0.127873 0.758378 Yb\n0.872127 0.377328 0.758378 Yb\n0.127873 0.622672 0.758378 Yb\n0.622672 0.872127 0.258378 Yb\n0.377328 0.127873 0.258378 Yb\n0.171194 0.171194 0.105033 Ge\n0.828806 0.828806 0.105033 Ge\n0.171194 0.828806 0.605033 Ge\n0.828806 0.171194 0.605033 Ge\n0.247094 0.247094 0.757732 Ge\n0.752906 0.752906 0.757732 Ge\n0.247094 0.752906 0.257732 Ge\n0.752906 0.247094 0.257732 Ge\n0.172512 0.172512 0.412448 Ge\n0.827488 0.827488 0.412448 Ge\n0.172512 0.827488 0.912448 Ge\n0.827488 0.172512 0.912448 Ge\n0.314576 0.314576 0.036316 Ge\n0.685424 0.685424 0.036316 Ge\n0.314576 0.685424 0.536316 Ge\n0.685424 0.314576 0.536316 Ge\n0.310909 0.310909 0.510256 Ge\n0.689091 0.689091 0.510256 Ge\n0.310909 0.689091 0.010256 Ge\n0.689091 0.310909 0.010256 Ge\n0.119976 0.616365 0.370986 Ge\n0.880024 0.383635 0.370986 Ge\n0.616365 0.880024 0.870986 Ge\n0.383635 0.119976 0.870986 Ge\n0.880024 0.616365 0.870986 Ge\n0.119976 0.383635 0.870986 Ge\n0.383635 0.880024 0.370986 Ge\n0.616365 0.119976 0.370986 Ge\n0.344408 0.498525 0.255250 Ge\n0.655592 0.501475 0.255250 Ge\n0.498525 0.655592 0.755250 Ge\n0.501475 0.344408 0.755250 Ge\n0.655592 0.498525 0.755250 Ge\n0.344408 0.501475 0.755250 Ge\n0.501475 0.655592 0.255250 Ge\n0.498525 0.344408 0.255250 Ge\n0.075065 0.574391 0.090312 Ge\n0.924935 0.425609 0.090312 Ge\n0.574391 0.924935 0.590312 Ge\n0.425609 0.075065 0.590312 Ge\n0.924935 0.574391 0.590312 Ge\n0.075065 0.425609 0.590312 Ge\n0.425609 0.924935 0.090312 Ge\n0.574391 0.075065 0.090312 Ge\n0.040997 0.178518 0.752151 Ge\n0.959003 0.821482 0.752151 Ge\n0.178518 0.959003 0.252151 Ge\n0.821482 0.040997 0.252151 Ge\n0.959003 0.178518 0.252151 Ge\n0.040997 0.821482 0.252151 Ge\n0.821482 0.959003 0.752151 Ge\n0.178518 0.040997 0.752151 Ge\n0.250835 0.501021 0.004721 Pt\n0.749165 0.498979 0.004721 Pt\n0.501021 0.749165 0.504721 Pt\n0.498979 0.250835 0.504721 Pt\n0.749165 0.501021 0.504721 Pt\n0.250835 0.498979 0.504721 Pt\n0.498979 0.749165 0.004721 Pt\n0.501021 0.250835 0.004721 Pt\n0.001800 0.251172 0.004267 Pt\n0.998200 0.748828 0.004267 Pt\n0.251172 0.998200 0.504267 Pt\n0.748828 0.001800 0.504267 Pt\n0.998200 0.251172 0.504267 Pt\n0.001800 0.748828 0.504267 Pt\n0.748828 0.998200 0.004267 Pt\n0.251172 0.001800 0.004267 Pt\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Yb",
"Ge",
"Pt"
],
"chemical_system": "Ge-Pt-Yb",
"density": 9.839575555053496,
"density_atomic": 0.052817490722482686,
"volume": 1514.6497666907642,
"volume_molar": 11.401792621391177,
"formula_full": "Yb12 Ge52 Pt16",
"formula_reduced": "Yb3Ge13Pt4",
"formula_anonymous": "A3B4C13",
"energy": -393.66302094,
"energy_per_atom": -4.920787761750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -393.66302094,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0061255,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.376000Z",
"spacegroup": 101
},
{
"id": "mp-24128",
"created_at": "2022-09-04T14:39:08.116617Z",
"structure_string": "Re2 H8 N2 O8\n1.0\n-3.124780 3.124780 6.128517\n3.124780 -3.124780 6.128517\n3.124780 3.124780 -6.128517\nRe H N O\n2 8 2 8\ndirect\n0.750000 0.250000 0.500000 Re\n0.000000 0.000000 0.000000 Re\n0.156535 0.573074 0.329518 H\n0.323074 0.493556 0.916538 H\n0.593465 0.676926 0.170482 H\n0.426926 0.756444 0.583462 H\n0.243556 0.827018 0.670482 H\n0.506444 0.422982 0.829518 H\n0.577018 0.406535 0.083462 H\n0.172982 0.843465 0.416538 H\n0.500000 0.500000 0.000000 N\n0.250000 0.750000 0.500000 N\n0.033219 0.444156 0.813125 O\n0.970094 0.283219 0.089063 O\n0.716781 0.805844 0.686875 O\n0.555844 0.368969 0.589063 O\n0.779906 0.966781 0.410937 O\n0.631031 0.220094 0.186875 O\n0.194156 0.881031 0.910937 O\n0.118969 0.029906 0.313125 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Re",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-Re",
"density": 3.721802376108568,
"density_atomic": 0.08355562972467505,
"volume": 239.3614896554809,
"volume_molar": 7.20734291614295,
"formula_full": "Re2 H8 N2 O8",
"formula_reduced": "ReH4NO4",
"formula_anonymous": "ABC4D4",
"energy": -136.74036578,
"energy_per_atom": -6.8370182889999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.52236578,
"band_gap": 4.0864,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012393,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.468000Z",
"spacegroup": 88
},
{
"id": "mp-1214826",
"created_at": "2022-09-04T14:39:08.125185Z",
"structure_string": "Al5 Sb3 O16\n1.0\n5.822218 4.766315 0.000000\n-5.822218 4.766315 0.000000\n0.000000 0.086041 4.524643\nAl Sb O\n5 3 16\ndirect\n0.613294 0.864386 0.999270 Al\n0.386706 0.135614 0.000730 Al\n0.135614 0.386706 0.000730 Al\n0.864386 0.613294 0.999270 Al\n0.000000 0.000000 0.000000 Al\n0.769231 0.230769 0.500000 Sb\n0.230769 0.769231 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.410291 0.918153 0.211065 O\n0.589709 0.081847 0.788935 O\n0.081847 0.589709 0.788935 O\n0.918153 0.410291 0.211065 O\n0.790230 0.025280 0.244318 O\n0.209770 0.974720 0.755682 O\n0.974720 0.209770 0.755682 O\n0.025280 0.790230 0.244318 O\n0.830228 0.830228 0.818519 O\n0.169772 0.169772 0.181481 O\n0.541909 0.277688 0.286673 O\n0.458091 0.722312 0.713327 O\n0.722312 0.458091 0.713327 O\n0.277688 0.541909 0.286673 O\n0.651600 0.651600 0.199755 O\n0.348400 0.348400 0.800245 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Al",
"Sb",
"O"
],
"chemical_system": "Al-O-Sb",
"density": 5.00020340062613,
"density_atomic": 0.09557091059798452,
"volume": 251.12243725452305,
"volume_molar": 6.301227771420856,
"formula_full": "Al5 Sb3 O16",
"formula_reduced": "Al5Sb3O16",
"formula_anonymous": "A3B5C16",
"energy": -171.65612059,
"energy_per_atom": -7.152338357916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.66412059,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.0000896,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.922000Z",
"spacegroup": 12
},
{
"id": "mp-1173070",
"created_at": "2022-09-04T14:39:08.135073Z",
"structure_string": "Cu9 Se5\n1.0\n2.929408 6.517447 0.000000\n-2.929408 6.517447 0.000000\n0.000000 6.318347 6.529317\nCu Se\n9 5\ndirect\n0.472141 0.144503 0.291090 Cu\n0.855497 0.527859 0.708910 Cu\n0.265761 0.946431 0.085078 Cu\n0.062393 0.611662 0.325941 Cu\n0.388338 0.937607 0.674059 Cu\n0.640369 0.359631 0.500000 Cu\n0.053569 0.734239 0.914922 Cu\n0.866713 0.399586 0.130727 Cu\n0.600414 0.133287 0.869273 Cu\n0.994256 0.208712 0.593010 Se\n0.414779 0.585221 0.000000 Se\n0.791288 0.005744 0.406990 Se\n0.194365 0.417881 0.788084 Se\n0.582119 0.805635 0.211916 Se\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Cu",
"Se"
],
"chemical_system": "Cu-Se",
"density": 6.438607991231629,
"density_atomic": 0.056152993635222165,
"volume": 249.31885361172357,
"volume_molar": 10.72452307551167,
"formula_full": "Cu9 Se5",
"formula_reduced": "Cu9Se5",
"formula_anonymous": "A5B9",
"energy": -57.1089301,
"energy_per_atom": -4.079209292857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.7489301,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0106795,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.042000Z",
"spacegroup": 5
},
{
"id": "mp-757592",
"created_at": "2022-09-04T14:39:08.138548Z",
"structure_string": "Li1 Ca3 Fe5 Sn3 O16\n1.0\n9.449786 0.011897 0.000000\n0.014083 11.047462 0.000000\n0.000000 0.000000 3.129838\nLi Ca Fe Sn O\n1 3 5 3 16\ndirect\n0.229620 0.357503 0.750000 Li\n0.260787 0.851200 0.250000 Ca\n0.738939 0.147028 0.750000 Ca\n0.747220 0.660582 0.250000 Ca\n0.427639 0.100982 0.250000 Fe\n0.432549 0.617901 0.250000 Fe\n0.585218 0.891030 0.750000 Fe\n0.919185 0.392576 0.250000 Fe\n0.926059 0.884684 0.250000 Fe\n0.072403 0.111563 0.750000 Sn\n0.088242 0.601996 0.750000 Sn\n0.554567 0.388864 0.750000 Sn\n0.020371 0.710827 0.250000 O\n0.090946 0.928642 0.750000 O\n0.121491 0.470478 0.250000 O\n0.210666 0.160780 0.250000 O\n0.284328 0.677986 0.750000 O\n0.385824 0.982767 0.750000 O\n0.412699 0.423604 0.250000 O\n0.487588 0.210076 0.750000 O\n0.521453 0.790659 0.250000 O\n0.592483 0.569100 0.750000 O\n0.623646 0.024813 0.250000 O\n0.706770 0.334458 0.250000 O\n0.781591 0.826681 0.750000 O\n0.885539 0.517581 0.750000 O\n0.918565 0.080569 0.250000 O\n0.973609 0.285069 0.750000 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Ca",
"Fe",
"Sn",
"O"
],
"chemical_system": "Ca-Fe-Li-O-Sn",
"density": 5.176225373625683,
"density_atomic": 0.0856943875502577,
"volume": 326.74251838930144,
"volume_molar": 7.027462278633077,
"formula_full": "Li1 Ca3 Fe5 Sn3 O16",
"formula_reduced": "LiCa3Fe5Sn3O16",
"formula_anonymous": "AB3C3D5E16",
"energy": -202.49703076,
"energy_per_atom": -7.232036812857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.22503076,
"band_gap": 0.8642000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.9999862,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.217000Z",
"spacegroup": 6
},
{
"id": "mp-31463",
"created_at": "2022-09-04T14:39:08.141605Z",
"structure_string": "Tb20 Bi12\n1.0\n8.302245 0.000000 0.000000\n0.000000 9.587123 0.000000\n0.000000 0.000000 12.111782\nTb Bi\n20 12\ndirect\n0.352577 0.750000 0.214462 Tb\n0.852577 0.750000 0.285538 Tb\n0.647423 0.250000 0.785538 Tb\n0.147423 0.250000 0.714462 Tb\n0.693559 0.562669 0.057970 Tb\n0.193559 0.937331 0.442030 Tb\n0.306441 0.062669 0.942030 Tb\n0.806441 0.437331 0.557970 Tb\n0.306441 0.437331 0.942030 Tb\n0.806441 0.062669 0.557970 Tb\n0.693559 0.937331 0.057970 Tb\n0.193559 0.562669 0.442030 Tb\n0.475428 0.250000 0.488269 Tb\n0.975428 0.250000 0.011731 Tb\n0.524572 0.750000 0.511731 Tb\n0.024572 0.750000 0.988269 Tb\n0.313170 0.250000 0.219530 Tb\n0.813170 0.250000 0.280470 Tb\n0.686830 0.750000 0.780470 Tb\n0.186830 0.750000 0.719530 Tb\n0.408599 0.750000 0.956943 Bi\n0.908599 0.750000 0.543057 Bi\n0.591401 0.250000 0.043057 Bi\n0.091401 0.250000 0.456943 Bi\n0.564759 0.995502 0.325282 Bi\n0.064759 0.504498 0.174718 Bi\n0.435241 0.495502 0.674718 Bi\n0.935241 0.004498 0.825282 Bi\n0.435241 0.004498 0.674718 Bi\n0.935241 0.495502 0.825282 Bi\n0.564759 0.504498 0.325282 Bi\n0.064759 0.995502 0.174718 Bi\n",
"nsites": 32,
"nelements": 2,
"elements": [
"Tb",
"Bi"
],
"chemical_system": "Bi-Tb",
"density": 9.794557549868808,
"density_atomic": 0.03319388525472277,
"volume": 964.0329763882369,
"volume_molar": 18.14231962841162,
"formula_full": "Tb20 Bi12",
"formula_reduced": "Tb5Bi3",
"formula_anonymous": "A3B5",
"energy": -161.73022626,
"energy_per_atom": -5.054069570625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.73022626,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022246,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.245000Z",
"spacegroup": 62
},
{
"id": "mp-532656",
"created_at": "2022-09-04T14:39:06.162797Z",
"structure_string": "K8 Fe4 Sn4 P12 O48\n1.0\n10.094794 0.000000 0.000000\n0.000000 10.094794 0.000000\n0.000000 0.000000 10.094794\nK Fe Sn P O\n8 4 4 12 48\ndirect\n0.062847 0.437153 0.562847 K\n0.201878 0.798122 0.298122 K\n0.298122 0.201878 0.798122 K\n0.437153 0.562847 0.062847 K\n0.562847 0.062847 0.437153 K\n0.701878 0.701878 0.701878 K\n0.798122 0.298122 0.201878 K\n0.937153 0.937153 0.937153 K\n0.146600 0.146600 0.146600 Fe\n0.353400 0.853400 0.646600 Fe\n0.646600 0.353400 0.853400 Fe\n0.853400 0.646600 0.353400 Fe\n0.086138 0.586138 0.913862 Sn\n0.413862 0.413862 0.413862 Sn\n0.586138 0.913862 0.086138 Sn\n0.913862 0.086138 0.586138 Sn\n0.040501 0.770893 0.624231 P\n0.124231 0.459499 0.229107 P\n0.229107 0.124231 0.459499 P\n0.270893 0.875769 0.959499 P\n0.375769 0.540501 0.729107 P\n0.459499 0.229107 0.124231 P\n0.540501 0.729107 0.375769 P\n0.624231 0.040501 0.770893 P\n0.729107 0.375769 0.540501 P\n0.770893 0.624231 0.040501 P\n0.875769 0.959499 0.270893 P\n0.959499 0.270893 0.875769 P\n0.998039 0.416758 0.843693 O\n0.012571 0.692551 0.755269 O\n0.018972 0.549205 0.291965 O\n0.049205 0.208035 0.981028 O\n0.081862 0.313443 0.238566 O\n0.083242 0.156307 0.498039 O\n0.156307 0.498039 0.083242 O\n0.186557 0.761434 0.581862 O\n0.192551 0.744731 0.987429 O\n0.208035 0.981028 0.049205 O\n0.238566 0.081862 0.313443 O\n0.244731 0.512571 0.807449 O\n0.255269 0.487429 0.307449 O\n0.261434 0.918138 0.813443 O\n0.291965 0.018972 0.549205 O\n0.307449 0.255269 0.487429 O\n0.313443 0.238566 0.081862 O\n0.343693 0.501961 0.583242 O\n0.416758 0.843693 0.998039 O\n0.418138 0.686557 0.738566 O\n0.450795 0.791965 0.481028 O\n0.481028 0.450795 0.791965 O\n0.487429 0.307449 0.255269 O\n0.501961 0.583242 0.343693 O\n0.498039 0.083242 0.156307 O\n0.512571 0.807449 0.244731 O\n0.518972 0.950795 0.708035 O\n0.549205 0.291965 0.018972 O\n0.581862 0.186557 0.761434 O\n0.583242 0.343693 0.501961 O\n0.656307 0.001961 0.916758 O\n0.686557 0.738566 0.418138 O\n0.692551 0.755269 0.012571 O\n0.708035 0.518972 0.950795 O\n0.738566 0.418138 0.686557 O\n0.744731 0.987429 0.192551 O\n0.755269 0.012571 0.692551 O\n0.761434 0.581862 0.186557 O\n0.791965 0.481028 0.450795 O\n0.807449 0.244731 0.512571 O\n0.813443 0.261434 0.918138 O\n0.843693 0.998039 0.416758 O\n0.916758 0.656307 0.001961 O\n0.918138 0.813443 0.261434 O\n0.950795 0.708035 0.518972 O\n0.981028 0.049205 0.208035 O\n0.987429 0.192551 0.744731 O\n0.001961 0.916758 0.656307 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
"K",
"Fe",
"Sn",
"P",
"O"
],
"chemical_system": "Fe-K-O-P-Sn",
"density": 3.4715947793418565,
"density_atomic": 0.07387903422424277,
"volume": 1028.7086288827156,
"volume_molar": 8.151352847576732,
"formula_full": "K8 Fe4 Sn4 P12 O48",
"formula_reduced": "K2FeSn(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -552.8248135700001,
"energy_per_atom": -7.274010704868422,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -510.82481357,
"band_gap": 2.6995999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0032907,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.949000Z",
"spacegroup": 198
}
]
}