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_theoretical&page=12154",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=12152",
"results": [
{
"id": "mp-583740",
"created_at": "2022-09-04T14:45:33.840494Z",
"structure_string": "Zr14 P8\n1.0\n1.814674 7.963416 0.000000\n-1.814674 7.963416 0.000000\n0.000000 3.809698 14.325088\nZr P\n14 8\ndirect\n0.340177 0.340177 0.970549 Zr\n0.995593 0.995593 0.667532 Zr\n0.175881 0.175881 0.458598 Zr\n0.824119 0.824119 0.541402 Zr\n0.568161 0.568161 0.831213 Zr\n0.000000 0.000000 0.000000 Zr\n0.431839 0.431839 0.168787 Zr\n0.794929 0.794929 0.796976 Zr\n0.004407 0.004407 0.332468 Zr\n0.803965 0.803965 0.310735 Zr\n0.205071 0.205071 0.203024 Zr\n0.196035 0.196035 0.689265 Zr\n0.659823 0.659823 0.029451 Zr\n0.500000 0.500000 0.500000 Zr\n0.625280 0.625280 0.601906 P\n0.936969 0.936969 0.852478 P\n0.374720 0.374720 0.398094 P\n0.369606 0.369606 0.659647 P\n0.063031 0.063031 0.147522 P\n0.823423 0.823423 0.112006 P\n0.630394 0.630394 0.340353 P\n0.176577 0.176577 0.887994 P\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Zr",
"P"
],
"chemical_system": "P-Zr",
"density": 6.116071861545502,
"density_atomic": 0.05313704098005494,
"volume": 414.0238070135996,
"volume_molar": 11.333225653758962,
"formula_full": "Zr14 P8",
"formula_reduced": "Zr7P4",
"formula_anonymous": "A4B7",
"energy": -188.66734413,
"energy_per_atom": -8.575788369545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.66734413,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007472,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.616000Z",
"spacegroup": 12
},
{
"id": "mp-1189316",
"created_at": "2022-09-04T14:45:33.733864Z",
"structure_string": "Ba1 Ta4 O14\n1.0\n6.506423 -3.789263 0.000000\n6.506423 3.789263 0.000000\n4.299601 0.000000 6.181059\nBa Ta O\n1 4 14\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ta\n0.500000 0.000000 0.000000 Ta\n0.000000 0.000000 0.500000 Ta\n0.000000 0.500000 0.000000 Ta\n0.933238 0.308966 0.308966 O\n0.310191 0.939341 0.939341 O\n0.308966 0.308966 0.933238 O\n0.939341 0.939341 0.310191 O\n0.939341 0.310191 0.939341 O\n0.308966 0.933238 0.308966 O\n0.066762 0.691034 0.691034 O\n0.689809 0.060659 0.060659 O\n0.691034 0.691034 0.066762 O\n0.060659 0.060659 0.689809 O\n0.060659 0.689809 0.060659 O\n0.691034 0.066762 0.691034 O\n0.335716 0.335716 0.335716 O\n0.664284 0.664284 0.664284 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Ba",
"Ta",
"O"
],
"chemical_system": "Ba-O-Ta",
"density": 5.911980362346321,
"density_atomic": 0.06233955135995499,
"volume": 304.78243082456663,
"volume_molar": 9.66022473473949,
"formula_full": "Ba1 Ta4 O14",
"formula_reduced": "BaTa4O14",
"formula_anonymous": "AB4C14",
"energy": -167.41995654,
"energy_per_atom": -8.81157666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.80195654,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9927505,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.672000Z",
"spacegroup": 166
},
{
"id": "mp-1189710",
"created_at": "2022-09-04T14:45:33.914600Z",
"structure_string": "Mg3 Si4 O13\n1.0\n4.676318 2.665464 0.000000\n-4.676318 2.665464 0.000000\n0.000000 1.608890 10.233859\nMg Si O\n3 4 13\ndirect\n0.500000 0.500000 0.500000 Mg\n0.175965 0.824035 0.500000 Mg\n0.824035 0.175965 0.500000 Mg\n0.411314 0.743812 0.771195 Si\n0.743812 0.411314 0.771195 Si\n0.588686 0.256188 0.228805 Si\n0.256188 0.588686 0.228805 Si\n0.562902 0.061253 0.825466 O\n0.061253 0.562902 0.825466 O\n0.437098 0.938747 0.174534 O\n0.938747 0.437098 0.174534 O\n0.558811 0.558811 0.823969 O\n0.441189 0.441189 0.176031 O\n0.458372 0.792688 0.610782 O\n0.792688 0.458372 0.610782 O\n0.541628 0.207312 0.389218 O\n0.207312 0.541628 0.389218 O\n0.123401 0.123401 0.583418 O\n0.876599 0.876599 0.416582 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Si",
"density": 2.5595915206383903,
"density_atomic": 0.07839416039861573,
"volume": 255.12104343365297,
"volume_molar": 7.681874171977659,
"formula_full": "Mg3 Si4 O13",
"formula_reduced": "Mg3Si4O13",
"formula_anonymous": "A3B4C13",
"energy": -144.87185509000005,
"energy_per_atom": -7.2435927545000025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.94085509,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:06.096000Z",
"spacegroup": 12
},
{
"id": "mp-19808",
"created_at": "2022-09-04T14:45:34.045013Z",
"structure_string": "Eu2 Zn4 Ge4\n1.0\n4.349349 0.000000 0.000000\n0.000000 4.349349 0.000000\n0.000000 0.000000 10.593255\nEu Zn Ge\n2 4 4\ndirect\n0.000000 0.500000 0.249890 Eu\n0.500000 0.000000 0.750110 Eu\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.500000 Zn\n0.500000 0.000000 0.132927 Zn\n0.000000 0.500000 0.867073 Zn\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.000000 Ge\n0.500000 0.000000 0.364630 Ge\n0.000000 0.500000 0.635370 Ge\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Eu",
"Zn",
"Ge"
],
"chemical_system": "Eu-Ge-Zn",
"density": 7.094271864295589,
"density_atomic": 0.049902471804621415,
"volume": 200.39087520858857,
"volume_molar": 12.06782057525715,
"formula_full": "Eu2 Zn4 Ge4",
"formula_reduced": "Eu(ZnGe)2",
"formula_anonymous": "AB2C2",
"energy": -48.11013716,
"energy_per_atom": -4.811013716,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.11013716,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.7564111,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:07.871000Z",
"spacegroup": 129
},
{
"id": "mp-1190121",
"created_at": "2022-09-04T14:45:34.081919Z",
"structure_string": "La3 Ni13 B2\n1.0\n-2.537029 -4.394263 -0.002757\n-2.524878 4.387247 0.001379\n-0.003088 -0.005348 -11.108179\nLa Ni B\n3 13 2\ndirect\n0.000024 0.000000 0.000138 La\n0.999884 0.000000 0.328587 La\n0.000092 0.000000 0.671495 La\n0.500072 0.000000 0.499907 Ni\n0.499919 0.499946 0.499852 Ni\n0.999973 0.500054 0.499852 Ni\n0.332585 0.665499 0.316549 Ni\n0.667086 0.334501 0.316549 Ni\n0.667256 0.334216 0.683712 Ni\n0.333040 0.665784 0.683712 Ni\n0.500272 0.000000 0.131904 Ni\n0.500351 0.499888 0.132076 Ni\n0.000463 0.500112 0.132076 Ni\n0.499741 0.000000 0.867846 Ni\n0.499636 0.500107 0.867631 Ni\n0.999529 0.499893 0.867631 Ni\n0.334031 0.668085 0.000240 B\n0.665946 0.331915 0.000240 B\n",
"nsites": 18,
"nelements": 3,
"elements": [
"La",
"Ni",
"B"
],
"chemical_system": "B-La-Ni",
"density": 8.080241145490032,
"density_atomic": 0.07290834389202439,
"volume": 246.8853225723738,
"volume_molar": 8.259878689493558,
"formula_full": "La3 Ni13 B2",
"formula_reduced": "La3Ni13B2",
"formula_anonymous": "A2B3C13",
"energy": -109.96671197,
"energy_per_atom": -6.109261776111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.96671197,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9989266,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:07.136000Z",
"spacegroup": 191
},
{
"id": "mp-8765",
"created_at": "2022-09-04T14:45:34.640769Z",
"structure_string": "Na4 Co2 S4\n1.0\n-2.785873 3.185992 5.717390\n2.785873 -3.185992 5.717390\n2.785873 3.185992 -5.717390\nNa Co S\n4 2 4\ndirect\n0.513516 0.856675 0.656841 Na\n0.800167 0.643325 0.156841 Na\n0.486484 0.143325 0.343159 Na\n0.199833 0.356675 0.843159 Na\n0.000000 0.250000 0.250000 Co\n0.000000 0.750000 0.750000 Co\n0.903321 0.109869 0.793452 S\n0.316417 0.609869 0.706548 S\n0.096679 0.890131 0.206548 S\n0.683583 0.390131 0.293452 S\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Na",
"Co",
"S"
],
"chemical_system": "Co-Na-S",
"density": 2.7657428340465775,
"density_atomic": 0.049264740067735284,
"volume": 202.98493377313588,
"volume_molar": 12.224038433411021,
"formula_full": "Na4 Co2 S4",
"formula_reduced": "Na2CoS2",
"formula_anonymous": "AB2C2",
"energy": -45.01107876,
"energy_per_atom": -4.501107876,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.99907876,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2118908,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:08.469000Z",
"spacegroup": 72
},
{
"id": "mp-569116",
"created_at": "2022-09-04T14:45:33.807759Z",
"structure_string": "Sc8 B24 Rh4\n1.0\n3.465928 0.000000 0.000000\n0.000000 8.929343 0.000000\n0.000000 0.000000 11.198488\nSc B Rh\n8 24 4\ndirect\n0.000000 0.944727 0.373332 Sc\n0.000000 0.055273 0.626668 Sc\n0.000000 0.555273 0.873332 Sc\n0.000000 0.181195 0.914335 Sc\n0.000000 0.818805 0.085665 Sc\n0.000000 0.681195 0.585665 Sc\n0.000000 0.318805 0.414335 Sc\n0.000000 0.444727 0.126668 Sc\n0.500000 0.368173 0.819038 B\n0.500000 0.980479 0.212893 B\n0.500000 0.554646 0.436703 B\n0.500000 0.296898 0.238157 B\n0.500000 0.203102 0.738157 B\n0.500000 0.102426 0.472370 B\n0.500000 0.796898 0.261843 B\n0.500000 0.445354 0.563297 B\n0.500000 0.246875 0.578027 B\n0.500000 0.480479 0.287107 B\n0.500000 0.703102 0.761843 B\n0.500000 0.753125 0.421973 B\n0.500000 0.519521 0.712893 B\n0.500000 0.897574 0.527630 B\n0.500000 0.054646 0.063297 B\n0.500000 0.602426 0.027630 B\n0.500000 0.746875 0.921973 B\n0.500000 0.019521 0.787107 B\n0.500000 0.397574 0.972370 B\n0.500000 0.945354 0.936703 B\n0.500000 0.631827 0.180962 B\n0.500000 0.253125 0.078027 B\n0.500000 0.868173 0.680962 B\n0.500000 0.131827 0.319038 B\n0.000000 0.141226 0.179947 Rh\n0.000000 0.358774 0.679947 Rh\n0.000000 0.858774 0.820053 Rh\n0.000000 0.641226 0.320053 Rh\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sc",
"B",
"Rh"
],
"chemical_system": "B-Rh-Sc",
"density": 4.938521759023951,
"density_atomic": 0.10387333357473466,
"volume": 346.5759570919977,
"volume_molar": 5.797581104554805,
"formula_full": "Sc8 B24 Rh4",
"formula_reduced": "Sc2B6Rh",
"formula_anonymous": "AB2C6",
"energy": -266.51104696,
"energy_per_atom": -7.403084637777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -266.51104696,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0059714,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.936000Z",
"spacegroup": 55
},
{
"id": "mp-561551",
"created_at": "2022-09-04T14:45:33.917475Z",
"structure_string": "Y4 Si4 O14\n1.0\n8.154554 0.000000 0.000000\n0.000000 5.096384 0.000000\n0.000000 2.388477 7.025475\nY Si O\n4 4 14\ndirect\n0.507797 0.730744 0.748284 Y\n0.492203 0.269256 0.251716 Y\n0.007797 0.269256 0.251716 Y\n0.992203 0.730744 0.748284 Y\n0.750000 0.213967 0.867050 Si\n0.750000 0.653959 0.426863 Si\n0.250000 0.786033 0.132950 Si\n0.250000 0.346041 0.573137 Si\n0.584755 0.283791 0.965888 O\n0.084755 0.716209 0.034112 O\n0.919120 0.831584 0.407321 O\n0.250000 0.509224 0.335267 O\n0.580880 0.831584 0.407321 O\n0.415245 0.716209 0.034112 O\n0.419120 0.168416 0.592679 O\n0.750000 0.430519 0.312331 O\n0.250000 0.569481 0.687669 O\n0.750000 0.928952 0.814486 O\n0.750000 0.490776 0.664733 O\n0.080880 0.168416 0.592679 O\n0.915245 0.283791 0.965888 O\n0.250000 0.071048 0.185514 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Y",
"Si",
"O"
],
"chemical_system": "O-Si-Y",
"density": 3.935411544654483,
"density_atomic": 0.0753502385451444,
"volume": 291.9698785932734,
"volume_molar": 7.992198666221833,
"formula_full": "Y4 Si4 O14",
"formula_reduced": "Y2Si2O7",
"formula_anonymous": "A2B2C7",
"energy": -197.2667375,
"energy_per_atom": -8.966669886363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.6487375,
"band_gap": 5.176900000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010169,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.369000Z",
"spacegroup": 11
},
{
"id": "mp-557620",
"created_at": "2022-09-04T14:45:33.837902Z",
"structure_string": "Ni4 Ag6 O8\n1.0\n1.504977 -2.606697 0.000000\n1.504977 2.606697 0.000000\n0.000000 0.000000 28.042553\nNi Ag O\n4 6 8\ndirect\n0.666667 0.333333 0.140913 Ni\n0.666667 0.333333 0.359087 Ni\n0.333333 0.666667 0.859087 Ni\n0.333333 0.666667 0.640913 Ni\n0.666667 0.333333 0.959297 Ag\n0.333333 0.666667 0.040703 Ag\n0.333333 0.666667 0.459297 Ag\n0.666667 0.333333 0.750000 Ag\n0.666667 0.333333 0.540703 Ag\n0.333333 0.666667 0.250000 Ag\n0.666667 0.333333 0.823410 O\n0.000000 0.000000 0.101873 O\n0.000000 0.000000 0.601873 O\n0.000000 0.000000 0.898127 O\n0.000000 0.000000 0.398127 O\n0.333333 0.666667 0.323410 O\n0.666667 0.333333 0.676590 O\n0.333333 0.666667 0.176590 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ni",
"Ag",
"O"
],
"chemical_system": "Ag-Ni-O",
"density": 7.622423094557928,
"density_atomic": 0.08180965197501185,
"volume": 220.02293819191368,
"volume_molar": 7.361161690113801,
"formula_full": "Ni4 Ag6 O8",
"formula_reduced": "Ni2Ag3O4",
"formula_anonymous": "A2B3C4",
"energy": -86.89276566,
"energy_per_atom": -4.82737587,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.23276566,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011699,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.245000Z",
"spacegroup": 194
},
{
"id": "mp-557062",
"created_at": "2022-09-04T14:45:33.932483Z",
"structure_string": "Zn20 S20\n1.0\n1.926504 -3.336802 0.000000\n1.926504 3.336802 0.000000\n0.000000 0.000000 63.024839\nZn S\n20 20\ndirect\n0.333333 0.666667 0.950007 Zn\n0.000000 0.000000 0.150013 Zn\n0.666667 0.333333 0.400009 Zn\n0.666667 0.333333 0.900024 Zn\n0.000000 0.000000 0.850009 Zn\n0.666667 0.333333 0.700008 Zn\n0.666667 0.333333 0.100012 Zn\n0.666667 0.333333 0.550009 Zn\n0.000000 0.000000 0.650012 Zn\n0.333333 0.666667 0.050024 Zn\n0.000000 0.000000 0.000009 Zn\n0.000000 0.000000 0.450023 Zn\n0.333333 0.666667 0.200008 Zn\n0.333333 0.666667 0.300023 Zn\n0.333333 0.666667 0.500008 Zn\n0.000000 0.000000 0.350008 Zn\n0.666667 0.333333 0.250009 Zn\n0.333333 0.666667 0.600023 Zn\n0.666667 0.333333 0.800019 Zn\n0.333333 0.666667 0.750009 Zn\n0.666667 0.333333 0.587518 S\n0.666667 0.333333 0.137486 S\n0.333333 0.666667 0.637485 S\n0.666667 0.333333 0.837457 S\n0.333333 0.666667 0.337484 S\n0.333333 0.666667 0.987458 S\n0.333333 0.666667 0.087485 S\n0.333333 0.666667 0.237458 S\n0.666667 0.333333 0.737458 S\n0.666667 0.333333 0.937485 S\n0.000000 0.000000 0.887517 S\n0.666667 0.333333 0.437518 S\n0.666667 0.333333 0.287518 S\n0.000000 0.000000 0.487484 S\n0.333333 0.666667 0.787518 S\n0.000000 0.000000 0.387458 S\n0.000000 0.000000 0.037518 S\n0.000000 0.000000 0.187486 S\n0.333333 0.666667 0.537458 S\n0.000000 0.000000 0.687485 S\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9950828368916604,
"density_atomic": 0.04936485873142778,
"volume": 810.2930106135256,
"volume_molar": 12.199246416897061,
"formula_full": "Zn20 S20",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -150.40113705,
"energy_per_atom": -3.76002842625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.34113705,
"band_gap": 2.0301,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.71e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:06.962000Z",
"spacegroup": 156
},
{
"id": "mp-569858",
"created_at": "2022-09-04T14:45:33.980152Z",
"structure_string": "U2 Bi4\n1.0\n4.483576 0.000000 0.000000\n0.000000 4.483576 0.000000\n0.000000 0.000000 9.017485\nU Bi\n2 4\ndirect\n0.500000 0.000000 0.716935 U\n0.000000 0.500000 0.283065 U\n0.500000 0.500000 0.000000 Bi\n0.000000 0.500000 0.643959 Bi\n0.000000 0.000000 0.000000 Bi\n0.500000 0.000000 0.356041 Bi\n",
"nsites": 6,
"nelements": 2,
"elements": [
"U",
"Bi"
],
"chemical_system": "Bi-U",
"density": 12.018260686245085,
"density_atomic": 0.03309914308013471,
"volume": 181.2735751337639,
"volume_molar": 18.194249758732703,
"formula_full": "U2 Bi4",
"formula_reduced": "UBi2",
"formula_anonymous": "AB2",
"energy": -37.88205624,
"energy_per_atom": -6.31367604,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.88205624,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.3389331,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.058000Z",
"spacegroup": 129
},
{
"id": "mp-1195189",
"created_at": "2022-09-04T14:45:34.069213Z",
"structure_string": "Tb4 P16 H4 O48\n1.0\n7.214654 0.000000 0.000000\n0.000000 9.805517 0.000000\n0.000000 2.668805 13.578024\nTb P H O\n4 16 4 48\ndirect\n0.557933 0.440834 0.729213 Tb\n0.057933 0.059166 0.270787 Tb\n0.442067 0.559166 0.270787 Tb\n0.942067 0.940834 0.729213 Tb\n0.178388 0.372771 0.901341 P\n0.678389 0.127229 0.098659 P\n0.821612 0.627229 0.098659 P\n0.321612 0.872771 0.901341 P\n0.651502 0.688980 0.897997 P\n0.151502 0.811020 0.102003 P\n0.348498 0.311020 0.102003 P\n0.848498 0.188980 0.897997 P\n0.288614 0.205159 0.613287 P\n0.788614 0.294841 0.386713 P\n0.711386 0.794841 0.386713 P\n0.211386 0.705159 0.613287 P\n0.899429 0.288387 0.594141 P\n0.399429 0.211613 0.405859 P\n0.100571 0.711613 0.405859 P\n0.600571 0.788387 0.594141 P\n0.140409 0.557639 0.793757 H\n0.640409 0.942361 0.206243 H\n0.859591 0.442361 0.206243 H\n0.359591 0.057639 0.793757 H\n0.023836 0.261961 0.942862 O\n0.523836 0.238039 0.057138 O\n0.976164 0.738039 0.057138 O\n0.476164 0.761961 0.942862 O\n0.268135 0.402361 0.000606 O\n0.768135 0.097639 0.999394 O\n0.731865 0.597639 0.999394 O\n0.231865 0.902361 0.000606 O\n0.120782 0.312139 0.581727 O\n0.620782 0.187861 0.418273 O\n0.879218 0.687861 0.418273 O\n0.379218 0.812139 0.581727 O\n0.328264 0.144424 0.515449 O\n0.828264 0.355576 0.484551 O\n0.671736 0.855576 0.484551 O\n0.171736 0.644424 0.515449 O\n0.314458 0.325145 0.833996 O\n0.814458 0.174855 0.166004 O\n0.685542 0.674855 0.166004 O\n0.185542 0.825145 0.833996 O\n0.579263 0.588124 0.839282 O\n0.079263 0.911876 0.160718 O\n0.420737 0.411876 0.160718 O\n0.920737 0.088124 0.839282 O\n0.788741 0.797139 0.855200 O\n0.288741 0.702861 0.144800 O\n0.211259 0.202861 0.144800 O\n0.711259 0.297139 0.855200 O\n0.450128 0.289260 0.636877 O\n0.950128 0.210740 0.363123 O\n0.549872 0.710740 0.363123 O\n0.049872 0.789260 0.636877 O\n0.228614 0.083437 0.691396 O\n0.728614 0.416563 0.308604 O\n0.771386 0.916563 0.308604 O\n0.271386 0.583437 0.691396 O\n0.859674 0.135393 0.617577 O\n0.359674 0.364607 0.382423 O\n0.140326 0.864607 0.382423 O\n0.640326 0.635393 0.617577 O\n0.831006 0.380271 0.660893 O\n0.331006 0.119729 0.339107 O\n0.168994 0.619729 0.339107 O\n0.668994 0.880271 0.660893 O\n0.077090 0.510681 0.857066 O\n0.577090 0.989319 0.142934 O\n0.922910 0.489319 0.142934 O\n0.422910 0.010681 0.857066 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Tb",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-Tb",
"density": 3.290260192347658,
"density_atomic": 0.07495660699281811,
"volume": 960.5557520352888,
"volume_molar": 8.034169370255787,
"formula_full": "Tb4 P16 H4 O48",
"formula_reduced": "TbP4HO12",
"formula_anonymous": "ABC4D12",
"energy": -556.8309762,
"energy_per_atom": -7.733763558333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -523.8549762,
"band_gap": 5.865,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.28e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:11.598000Z",
"spacegroup": 14
}
]
}