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=12136",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=12134",
"results": [
{
"id": "mp-1245134",
"created_at": "2022-09-04T14:48:18.138268Z",
"structure_string": "Ti30 O60\n1.0\n10.362781 -0.158463 0.100199\n-0.165744 10.623139 -0.366843\n0.105755 -0.361947 10.319711\nTi O\n30 60\ndirect\n0.232172 0.169748 0.300394 Ti\n0.784052 0.063174 0.491366 Ti\n0.490237 0.735394 0.580750 Ti\n0.807236 0.761912 0.227311 Ti\n0.325256 0.473286 0.144836 Ti\n0.508170 0.247369 0.243655 Ti\n0.033714 0.565400 0.309910 Ti\n0.587899 0.577561 0.994933 Ti\n0.748973 0.460549 0.718047 Ti\n0.541026 0.254892 0.508003 Ti\n0.403023 0.039538 0.996144 Ti\n0.007466 0.341017 0.553811 Ti\n0.091888 0.442025 0.806883 Ti\n0.065317 0.888219 0.684554 Ti\n0.119198 0.204994 0.004721 Ti\n0.324540 0.686862 0.891657 Ti\n0.835019 0.311202 0.313711 Ti\n0.228763 0.164969 0.599909 Ti\n0.548216 0.176224 0.762298 Ti\n0.580700 0.526614 0.324576 Ti\n0.900828 0.067079 0.156740 Ti\n0.789935 0.730765 0.527356 Ti\n0.854032 0.061251 0.818976 Ti\n0.280012 0.878232 0.426101 Ti\n0.012971 0.777952 0.939811 Ti\n0.658277 0.277664 0.004929 Ti\n0.212371 0.873517 0.124314 Ti\n0.202530 0.634062 0.611941 Ti\n0.875496 0.537526 0.050979 Ti\n0.686896 0.780217 0.846949 Ti\n0.978246 0.923212 0.842608 O\n0.217838 0.798538 0.276652 O\n0.803954 0.915964 0.156700 O\n0.649984 0.208084 0.356083 O\n0.409518 0.752793 0.755780 O\n0.404064 0.206580 0.640836 O\n0.792646 0.210378 0.137591 O\n0.243657 0.553712 0.789413 O\n0.704113 0.623564 0.153288 O\n0.535059 0.139064 0.097016 O\n0.487357 0.037450 0.835616 O\n0.148183 0.249783 0.454485 O\n0.639615 0.580810 0.820969 O\n0.220381 0.037931 0.437328 O\n0.611293 0.661770 0.443404 O\n0.255996 0.111486 0.950105 O\n0.908367 0.381617 0.733509 O\n0.050437 0.922156 0.078082 O\n0.762797 0.895633 0.433614 O\n0.732558 0.948743 0.868472 O\n0.506675 0.399490 0.413155 O\n0.407626 0.181111 0.381860 O\n0.930188 0.801972 0.600354 O\n0.178559 0.723895 0.006530 O\n0.632115 0.112713 0.585242 O\n0.997644 0.552296 0.916910 O\n0.445694 0.860666 0.481301 O\n0.122411 0.279220 0.693454 O\n0.322746 0.302564 0.203277 O\n0.578353 0.747316 0.988164 O\n0.927287 0.433262 0.160295 O\n0.960428 0.142962 0.951984 O\n0.158383 0.359422 0.950372 O\n0.081289 0.499758 0.625448 O\n0.120022 0.751805 0.775967 O\n0.881192 0.678379 0.363276 O\n0.735582 0.438059 0.967389 O\n0.085274 0.176853 0.181513 O\n0.515347 0.291393 0.901071 O\n0.890330 0.093003 0.327855 O\n0.739115 0.441987 0.332230 O\n0.171484 0.034739 0.686784 O\n0.947900 0.697017 0.131607 O\n0.619583 0.350985 0.651596 O\n0.987317 0.415464 0.388251 O\n0.722355 0.188030 0.849588 O\n0.885360 0.053067 0.640328 O\n0.361791 0.871212 0.001961 O\n0.839269 0.727652 0.907206 O\n0.427613 0.575038 0.247329 O\n0.195269 0.811421 0.561331 O\n0.793649 0.567263 0.600188 O\n0.132379 0.615266 0.437100 O\n0.404204 0.555415 0.988626 O\n0.565657 0.387221 0.147810 O\n0.656774 0.780235 0.663299 O\n0.853934 0.261208 0.496951 O\n0.294446 0.030351 0.186449 O\n0.365729 0.606050 0.551381 O\n0.172429 0.525342 0.188918 O\n",
"nsites": 90,
"nelements": 2,
"elements": [
"Ti",
"O"
],
"chemical_system": "O-Ti",
"density": 3.507542945745311,
"density_atomic": 0.07934403968277887,
"volume": 1134.3007031129769,
"volume_molar": 7.5899094425703515,
"formula_full": "Ti30 O60",
"formula_reduced": "TiO2",
"formula_anonymous": "AB2",
"energy": -833.3182704500001,
"energy_per_atom": -9.25909189388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -792.0982704499999,
"band_gap": 2.4383,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.5e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:06.816000Z",
"spacegroup": 1
},
{
"id": "mp-1210558",
"created_at": "2022-09-04T14:48:21.811548Z",
"structure_string": "Nb8 Cu4 S16\n1.0\n0.000000 -3.546747 0.000000\n-8.295445 0.000000 0.000000\n0.000000 0.000000 -17.516544\nNb Cu S\n8 4 16\ndirect\n0.750000 0.873418 0.528653 Nb\n0.250000 0.126582 0.471347 Nb\n0.250000 0.626582 0.028653 Nb\n0.750000 0.373418 0.971347 Nb\n0.750000 0.560150 0.398954 Nb\n0.250000 0.439850 0.601046 Nb\n0.250000 0.939850 0.898954 Nb\n0.750000 0.060150 0.101046 Nb\n0.750000 0.689019 0.781459 Cu\n0.250000 0.310981 0.218541 Cu\n0.250000 0.810981 0.281459 Cu\n0.750000 0.189019 0.718541 Cu\n0.750000 0.640447 0.642880 S\n0.250000 0.359553 0.357120 S\n0.250000 0.859553 0.142880 S\n0.750000 0.140447 0.857120 S\n0.750000 0.654825 0.276924 S\n0.250000 0.345175 0.723076 S\n0.250000 0.845175 0.776924 S\n0.750000 0.154825 0.223076 S\n0.750000 0.991535 0.396349 S\n0.250000 0.008465 0.603651 S\n0.250000 0.508465 0.896349 S\n0.750000 0.491535 0.103651 S\n0.750000 0.837637 0.990178 S\n0.250000 0.162363 0.009822 S\n0.250000 0.662363 0.490178 S\n0.750000 0.337637 0.509822 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Nb",
"Cu",
"S"
],
"chemical_system": "Cu-Nb-S",
"density": 4.866809285268724,
"density_atomic": 0.05433000046042251,
"volume": 515.3690366779402,
"volume_molar": 11.08437457935771,
"formula_full": "Nb8 Cu4 S16",
"formula_reduced": "Nb2CuS4",
"formula_anonymous": "AB2C4",
"energy": -189.71972459,
"energy_per_atom": -6.775704449642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.67172459,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033398,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:57.479000Z",
"spacegroup": 62
},
{
"id": "mp-1234827",
"created_at": "2022-09-04T14:48:21.812001Z",
"structure_string": "Mg1 Mn3 V1 Cr2 P6 O24\n1.0\n8.366577 -0.145399 -0.104644\n4.272931 -7.601906 -0.045901\n4.274826 -2.588789 -7.254128\nMg Mn V Cr P O\n1 3 1 2 6 24\ndirect\n0.731099 0.122124 0.398878 Mg\n0.048313 0.642107 0.647626 Mn\n0.443609 0.848479 0.857217 Mn\n0.954834 0.359071 0.342077 Mn\n0.558133 0.146691 0.139336 V\n0.006911 0.997125 0.992513 Cr\n0.490037 0.508858 0.506339 Cr\n0.266866 0.242339 0.552337 P\n0.222778 0.951720 0.258127 P\n0.253826 0.555473 0.941544 P\n0.747435 0.447988 0.054192 P\n0.740986 0.043229 0.763909 P\n0.773457 0.744981 0.435998 P\n0.014504 0.084446 0.333809 O\n0.060021 0.535041 0.085351 O\n0.087472 0.291282 0.514949 O\n0.243164 0.083379 0.751576 O\n0.459435 0.178033 0.397879 O\n0.293285 0.396522 0.569710 O\n0.206857 0.930563 0.099818 O\n0.287858 0.753159 0.398507 O\n0.566582 0.601686 0.005025 O\n0.295181 0.565179 0.744159 O\n0.773564 0.236066 0.089240 O\n0.559846 0.982689 0.869329 O\n0.369898 0.044139 0.194919 O\n0.234838 0.758628 0.915841 O\n0.703828 0.424253 0.261809 O\n0.430241 0.398291 0.000381 O\n0.689122 0.232065 0.597276 O\n0.776918 0.084874 0.896776 O\n0.695423 0.606494 0.452645 O\n0.640693 0.848573 0.580615 O\n0.780965 0.908994 0.235823 O\n0.980586 0.656332 0.437956 O\n0.937956 0.469952 0.909771 O\n0.923473 0.897745 0.688172 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"Mn",
"V",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Mg-Mn-O-P-V",
"density": 3.345086105368852,
"density_atomic": 0.08155869655239258,
"volume": 453.6610020027911,
"volume_molar": 7.383811922657973,
"formula_full": "Mg1 Mn3 V1 Cr2 P6 O24",
"formula_reduced": "MgMn3VCr2(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -302.24679697,
"energy_per_atom": -8.16883235054054,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -275.05679697,
"band_gap": 0.3837999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:11.087000Z",
"spacegroup": 1
},
{
"id": "mp-772198",
"created_at": "2022-09-04T14:48:23.281642Z",
"structure_string": "Be1 Bi12 O20\n1.0\n-5.057346 5.057346 5.057346\n5.057346 -5.057346 5.057346\n5.057346 5.057346 -5.057346\nBe Bi O\n1 12 20\ndirect\n0.000000 0.000000 0.000000 Be\n0.163049 0.304089 0.487002 Bi\n0.141039 0.836951 0.323953 Bi\n0.182913 0.695911 0.858961 Bi\n0.304089 0.487002 0.163049 Bi\n0.512998 0.817087 0.676047 Bi\n0.323953 0.141039 0.836951 Bi\n0.695911 0.858961 0.182913 Bi\n0.487002 0.163049 0.304089 Bi\n0.676047 0.512998 0.817087 Bi\n0.836951 0.323953 0.141039 Bi\n0.858961 0.182913 0.695911 Bi\n0.817087 0.676047 0.512998 Bi\n0.120745 0.359947 0.739922 O\n0.260078 0.620025 0.380823 O\n0.000000 0.400321 0.000000 O\n0.000000 0.000000 0.400321 O\n0.239202 0.879255 0.619177 O\n0.379975 0.640053 0.760798 O\n0.000000 0.805304 0.000000 O\n0.000000 0.000000 0.805304 O\n0.359947 0.739922 0.120745 O\n0.380823 0.260078 0.620025 O\n0.400321 0.000000 0.000000 O\n0.194696 0.194696 0.194696 O\n0.619177 0.239202 0.879255 O\n0.640053 0.760798 0.379975 O\n0.805304 0.000000 0.000000 O\n0.739922 0.120745 0.359947 O\n0.620025 0.380823 0.260078 O\n0.879255 0.619177 0.239202 O\n0.760798 0.379975 0.640053 O\n0.599679 0.599679 0.599679 O\n",
"nsites": 33,
"nelements": 3,
"elements": [
"Be",
"Bi",
"O"
],
"chemical_system": "Be-Bi-O",
"density": 9.104256024554427,
"density_atomic": 0.06378021037480613,
"volume": 517.4018681668593,
"volume_molar": 9.442020847235728,
"formula_full": "Be1 Bi12 O20",
"formula_reduced": "Be(Bi3O5)4",
"formula_anonymous": "AB12C20",
"energy": -202.94756116,
"energy_per_atom": -6.149926095757576,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.20756116,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8685469,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:20.607000Z",
"spacegroup": 197
},
{
"id": "mp-1246174",
"created_at": "2022-09-04T14:48:21.787270Z",
"structure_string": "Na24 Sc8 N16\n1.0\n9.718016 0.000000 0.000000\n6.478678 9.162234 0.000000\n-6.478678 4.581117 7.934727\nNa Sc N\n24 8 16\ndirect\n0.205721 0.055232 0.972941 Na\n0.794279 0.760952 0.527059 Na\n0.794279 0.444768 0.767220 Na\n0.205721 0.739048 0.732780 Na\n0.259838 0.767220 0.288011 Na\n0.740162 0.732780 0.028173 Na\n0.259838 0.972941 0.471827 Na\n0.740162 0.527059 0.211989 Na\n0.683816 0.028173 0.739048 Na\n0.683816 0.288011 0.444768 Na\n0.316184 0.211989 0.760952 Na\n0.316184 0.471827 0.055232 Na\n0.794279 0.944768 0.027059 Na\n0.205721 0.239048 0.472941 Na\n0.205721 0.555232 0.232780 Na\n0.794279 0.260952 0.267220 Na\n0.740162 0.232780 0.711989 Na\n0.259838 0.267220 0.971827 Na\n0.740162 0.027059 0.528173 Na\n0.259838 0.472941 0.788011 Na\n0.316184 0.971827 0.260952 Na\n0.316184 0.711989 0.555232 Na\n0.683816 0.788011 0.239048 Na\n0.683816 0.528173 0.944768 Na\n0.221636 0.000000 0.721636 Sc\n0.778364 0.721636 0.778364 Sc\n0.778364 0.500000 0.500000 Sc\n0.221636 0.778364 0.000000 Sc\n0.778364 0.000000 0.278364 Sc\n0.221636 0.278364 0.221636 Sc\n0.221636 0.500000 0.500000 Sc\n0.778364 0.221636 0.000000 Sc\n0.000000 0.000000 0.500000 N\n0.000000 0.500000 0.000000 N\n0.000000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.500000 0.944572 0.750000 N\n0.500000 0.555428 0.250000 N\n0.000000 0.250000 0.694572 N\n0.000000 0.750000 0.805428 N\n0.610856 0.694572 0.555428 N\n0.389144 0.805428 0.944572 N\n0.500000 0.055428 0.250000 N\n0.500000 0.444572 0.750000 N\n0.000000 0.750000 0.305428 N\n0.000000 0.250000 0.194572 N\n0.389144 0.305428 0.444572 N\n0.610856 0.194572 0.055428 N\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Na",
"Sc",
"N"
],
"chemical_system": "N-Na-Sc",
"density": 2.6688777696849195,
"density_atomic": 0.06794073786520922,
"volume": 706.4980674073547,
"volume_molar": 8.86381418457304,
"formula_full": "Na24 Sc8 N16",
"formula_reduced": "Na3ScN2",
"formula_anonymous": "AB2C3",
"energy": -241.67475314,
"energy_per_atom": -5.034890690416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.89875314,
"band_gap": 1.1765,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028178,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:54.831000Z",
"spacegroup": 206
},
{
"id": "mp-1219016",
"created_at": "2022-09-04T14:48:18.153193Z",
"structure_string": "Sn2 Pb1 Se3\n1.0\n2.158998 -3.739494 0.000000\n2.158998 3.739494 0.000000\n0.000000 0.000000 10.589726\nSn Pb Se\n2 1 3\ndirect\n0.333333 0.666667 0.664740 Sn\n0.666667 0.333333 0.335260 Sn\n0.000000 0.000000 0.000000 Pb\n0.333333 0.666667 0.172990 Se\n0.666667 0.333333 0.827010 Se\n0.000000 0.000000 0.500000 Se\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Sn",
"Pb",
"Se"
],
"chemical_system": "Pb-Se-Sn",
"density": 6.618127930477818,
"density_atomic": 0.03508903710532477,
"volume": 170.99357790839744,
"volume_molar": 17.1624565870066,
"formula_full": "Sn2 Pb1 Se3",
"formula_reduced": "Sn2PbSe3",
"formula_anonymous": "AB2C3",
"energy": -26.45008782,
"energy_per_atom": -4.40834797,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.03408782,
"band_gap": 0.0060000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:59.282000Z",
"spacegroup": 164
},
{
"id": "mp-1213286",
"created_at": "2022-09-04T14:48:18.154737Z",
"structure_string": "Dy12 Co4 Sn2\n1.0\n-4.675533 4.840325 4.990635\n4.675533 -4.840325 4.990635\n4.675533 4.840325 -4.990635\nDy Co Sn\n12 4 2\ndirect\n0.443593 0.233851 0.209742 Dy\n0.556407 0.766149 0.790258 Dy\n0.024108 0.233851 0.790258 Dy\n0.975892 0.766149 0.209742 Dy\n0.185396 0.285694 0.471090 Dy\n0.814604 0.714306 0.528910 Dy\n0.185396 0.714306 0.899702 Dy\n0.814604 0.285694 0.100298 Dy\n0.322111 0.632761 0.310650 Dy\n0.677889 0.367239 0.689350 Dy\n0.322111 0.011461 0.689350 Dy\n0.677889 0.988539 0.310650 Dy\n0.352840 0.000000 0.352840 Co\n0.647160 0.000000 0.647160 Co\n0.112152 0.612152 0.500000 Co\n0.887848 0.387848 0.500000 Co\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Dy",
"Co",
"Sn"
],
"chemical_system": "Co-Dy-Sn",
"density": 8.906528169020232,
"density_atomic": 0.03984291052564373,
"volume": 451.7742243859123,
"volume_molar": 15.11471094995438,
"formula_full": "Dy12 Co4 Sn2",
"formula_reduced": "Dy6Co2Sn",
"formula_anonymous": "AB2C6",
"energy": -97.68594856,
"energy_per_atom": -5.4269971422222225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.68594856,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000184,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:10.162000Z",
"spacegroup": 71
},
{
"id": "mp-752592",
"created_at": "2022-09-04T14:48:23.460749Z",
"structure_string": "Mn6 O10 F2\n1.0\n4.564482 0.000000 0.000000\n0.186531 5.462713 0.000000\n0.166349 0.512598 7.509198\nMn O F\n6 10 2\ndirect\n0.494830 0.495985 0.998219 Mn\n0.514313 0.842900 0.671038 Mn\n0.515636 0.176463 0.339725 Mn\n0.996816 0.326359 0.671532 Mn\n0.977626 0.653560 0.323381 Mn\n0.995353 0.000211 0.994467 Mn\n0.804228 0.366278 0.438820 O\n0.808356 0.038777 0.769368 O\n0.802572 0.704850 0.098004 O\n0.694487 0.203714 0.103635 O\n0.694051 0.536459 0.768026 O\n0.698181 0.871722 0.434741 O\n0.304896 0.128920 0.564462 O\n0.306797 0.465761 0.233073 O\n0.305779 0.796369 0.897608 O\n0.192791 0.293587 0.898132 O\n0.192850 0.630918 0.561851 F\n0.200439 0.967166 0.233921 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.679248912329929,
"density_atomic": 0.09613445451146786,
"volume": 187.23776081605357,
"volume_molar": 6.264289729008261,
"formula_full": "Mn6 O10 F2",
"formula_reduced": "Mn3O5F",
"formula_anonymous": "AB3C5",
"energy": -143.22888952,
"energy_per_atom": -7.957160528888888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.42688952,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0034488,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:09.415000Z",
"spacegroup": 1
},
{
"id": "mp-863394",
"created_at": "2022-09-04T14:48:21.820680Z",
"structure_string": "Li6 V6 P16 O58\n1.0\n4.877624 8.431031 0.000000\n-4.877624 8.431031 0.000000\n0.000000 0.062016 14.312132\nLi V P O\n6 6 16 58\ndirect\n0.907410 0.326152 0.441107 Li\n0.766811 0.327737 0.941609 Li\n0.326152 0.907410 0.941107 Li\n0.327737 0.766811 0.441609 Li\n0.984658 0.959841 0.996639 Li\n0.959841 0.984658 0.496639 Li\n0.564147 0.434977 0.747863 V\n0.434977 0.564147 0.247863 V\n0.566961 0.997087 0.253333 V\n0.440447 0.002638 0.748282 V\n0.997087 0.566961 0.753333 V\n0.002638 0.440447 0.248282 V\n0.915701 0.783279 0.160291 P\n0.783279 0.915701 0.660291 P\n0.914450 0.312621 0.656150 P\n0.664345 0.665156 0.868456 P\n0.665156 0.664345 0.368456 P\n0.776356 0.314775 0.157110 P\n0.694072 0.220350 0.337122 P\n0.312621 0.914450 0.156150 P\n0.696542 0.084936 0.843383 P\n0.314775 0.776356 0.657110 P\n0.220350 0.694072 0.837122 P\n0.329317 0.337589 0.634406 P\n0.337589 0.329317 0.134406 P\n0.084936 0.696542 0.343383 P\n0.219670 0.085548 0.337102 P\n0.085548 0.219670 0.837102 P\n0.008581 0.791953 0.427431 O\n0.915091 0.740427 0.671430 O\n0.791953 0.008581 0.927431 O\n0.740427 0.915091 0.171430 O\n0.921279 0.619913 0.173108 O\n0.811620 0.665979 0.823276 O\n0.913501 0.469777 0.673498 O\n0.990960 0.209431 0.915949 O\n0.914779 0.348520 0.172413 O\n0.665979 0.811620 0.323276 O\n0.619913 0.921279 0.673108 O\n0.814713 0.514423 0.327873 O\n0.663770 0.658432 0.972321 O\n0.658432 0.663770 0.472321 O\n0.669160 0.513137 0.826283 O\n0.469777 0.913501 0.173498 O\n0.514423 0.814713 0.827873 O\n0.742675 0.342785 0.672307 O\n0.791141 0.197665 0.240159 O\n0.798280 0.206662 0.416961 O\n0.785136 0.240342 0.065311 O\n0.618473 0.472586 0.174237 O\n0.513137 0.669160 0.326283 O\n0.653109 0.262544 0.837117 O\n0.472586 0.618473 0.674237 O\n0.348520 0.914779 0.672413 O\n0.799577 0.004125 0.750730 O\n0.798766 0.992656 0.575400 O\n0.209431 0.990960 0.415949 O\n0.655024 0.084454 0.335107 O\n0.538723 0.381052 0.327186 O\n0.342785 0.742675 0.172307 O\n0.477966 0.337538 0.679340 O\n0.381052 0.538723 0.827186 O\n0.206662 0.798280 0.916961 O\n0.240342 0.785136 0.565311 O\n0.197665 0.791141 0.740159 O\n0.262544 0.653109 0.337117 O\n0.480960 0.183469 0.180650 O\n0.541434 0.077410 0.829298 O\n0.337538 0.477966 0.179340 O\n0.334280 0.331405 0.031222 O\n0.331405 0.334280 0.531222 O\n0.183469 0.480960 0.680650 O\n0.381130 0.080273 0.327545 O\n0.334640 0.186609 0.681442 O\n0.084454 0.655024 0.835107 O\n0.004125 0.799577 0.250730 O\n0.992656 0.798766 0.075400 O\n0.077410 0.541434 0.329298 O\n0.186609 0.334640 0.181442 O\n0.080273 0.381131 0.827545 O\n0.260976 0.083254 0.839013 O\n0.237106 0.977534 0.063992 O\n0.194349 0.017616 0.238854 O\n0.083254 0.260976 0.339013 O\n0.977534 0.237106 0.563992 O\n0.017616 0.194349 0.738854 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.4980733319789903,
"density_atomic": 0.07305923449759157,
"volume": 1177.1270338568224,
"volume_molar": 8.242819407310547,
"formula_full": "Li6 V6 P16 O58",
"formula_reduced": "Li3V3P8O29",
"formula_anonymous": "A3B3C8D29",
"energy": -657.3998357400001,
"energy_per_atom": -7.644184136511629,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -607.35383574,
"band_gap": 1.2322,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.29e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:40.924000Z",
"spacegroup": 9
},
{
"id": "mp-1224392",
"created_at": "2022-09-04T14:48:18.165888Z",
"structure_string": "K12 In4 P8 O32\n1.0\n5.706128 7.960627 0.000000\n-5.706128 7.960627 0.000000\n0.000000 0.039773 9.956235\nK In P O\n12 4 8 32\ndirect\n0.359996 0.640004 0.250000 K\n0.640004 0.359996 0.750000 K\n0.132004 0.359372 0.293366 K\n0.640628 0.867996 0.206634 K\n0.867996 0.640628 0.706634 K\n0.359372 0.132004 0.793366 K\n0.894796 0.105204 0.250000 K\n0.105204 0.894796 0.750000 K\n0.514811 0.303720 0.090998 K\n0.696280 0.485189 0.409002 K\n0.485189 0.696280 0.909002 K\n0.303720 0.514811 0.590998 K\n0.013364 0.735805 0.074754 In\n0.264195 0.986636 0.425246 In\n0.986636 0.264195 0.925246 In\n0.735805 0.013364 0.574754 In\n0.497989 0.203002 0.427646 P\n0.796998 0.502011 0.072354 P\n0.502011 0.796998 0.572354 P\n0.203002 0.497989 0.927646 P\n0.962633 0.235926 0.583890 P\n0.764074 0.037367 0.916110 P\n0.037367 0.764074 0.416110 P\n0.235926 0.962633 0.083890 P\n0.642085 0.093498 0.370074 O\n0.906502 0.357915 0.129926 O\n0.357915 0.906502 0.629926 O\n0.093498 0.642085 0.870074 O\n0.027161 0.180901 0.724600 O\n0.819099 0.972839 0.775400 O\n0.972839 0.819099 0.275400 O\n0.180901 0.027161 0.224600 O\n0.467324 0.356142 0.369766 O\n0.643858 0.532676 0.130234 O\n0.532676 0.643858 0.630234 O\n0.356142 0.467324 0.869766 O\n0.368756 0.149703 0.394114 O\n0.850297 0.631244 0.105886 O\n0.631244 0.850297 0.605886 O\n0.149703 0.368756 0.894114 O\n0.912812 0.399819 0.574173 O\n0.600181 0.087188 0.925827 O\n0.087188 0.600181 0.425827 O\n0.399819 0.912812 0.074173 O\n0.523778 0.200706 0.584507 O\n0.799294 0.476222 0.915493 O\n0.476222 0.799294 0.415493 O\n0.200706 0.523778 0.084507 O\n0.828329 0.186470 0.552962 O\n0.813530 0.171671 0.947038 O\n0.171671 0.813530 0.447038 O\n0.186470 0.828329 0.052962 O\n0.080013 0.165617 0.476240 O\n0.834383 0.919987 0.023760 O\n0.919987 0.834383 0.523760 O\n0.165617 0.080013 0.976240 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"K",
"In",
"P",
"O"
],
"chemical_system": "In-K-O-P",
"density": 3.0993088845086127,
"density_atomic": 0.061911896510473435,
"volume": 904.5111385099738,
"volume_molar": 9.726952491240928,
"formula_full": "K12 In4 P8 O32",
"formula_reduced": "K3In(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -369.91183586,
"energy_per_atom": -6.6055684975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -347.92783586,
"band_gap": 3.3889,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:44.852000Z",
"spacegroup": 15
},
{
"id": "mp-974906",
"created_at": "2022-09-04T14:48:18.166337Z",
"structure_string": "Mn2 Sn6\n1.0\n3.219632 -5.576567 0.000000\n3.219632 5.576567 0.000000\n0.000000 0.000000 5.464165\nMn Sn\n2 6\ndirect\n0.666667 0.333333 0.250000 Mn\n0.333333 0.666667 0.750000 Mn\n0.829034 0.170966 0.750000 Sn\n0.341933 0.170966 0.750000 Sn\n0.829034 0.658067 0.750000 Sn\n0.170966 0.829034 0.250000 Sn\n0.658067 0.829034 0.250000 Sn\n0.170966 0.341933 0.250000 Sn\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Mn",
"Sn"
],
"chemical_system": "Mn-Sn",
"density": 6.9577024222766966,
"density_atomic": 0.04077209491447876,
"volume": 196.21263064309912,
"volume_molar": 14.770251007782903,
"formula_full": "Mn2 Sn6",
"formula_reduced": "MnSn3",
"formula_anonymous": "AB3",
"energy": -40.1460279,
"energy_per_atom": -5.0182534875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.1460279,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.1770338,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:47.085000Z",
"spacegroup": 194
},
{
"id": "mp-1215064",
"created_at": "2022-09-04T14:48:18.180704Z",
"structure_string": "Ca6 Al12 O72\n1.0\n7.076160 -12.256268 0.000000\n7.076160 12.256268 0.000000\n0.000000 0.000000 9.226773\nCa Al O\n6 12 72\ndirect\n0.235447 0.323256 0.250000 Ca\n0.764553 0.676744 0.750000 Ca\n0.676744 0.912192 0.250000 Ca\n0.323256 0.087808 0.750000 Ca\n0.087808 0.764553 0.250000 Ca\n0.912192 0.235447 0.750000 Ca\n0.049624 0.433280 0.050407 Al\n0.950376 0.566720 0.949593 Al\n0.566720 0.616343 0.050407 Al\n0.950376 0.566720 0.550407 Al\n0.433280 0.383657 0.949593 Al\n0.049624 0.433280 0.449593 Al\n0.383657 0.950376 0.050407 Al\n0.433280 0.383657 0.550407 Al\n0.616343 0.049624 0.949593 Al\n0.566720 0.616343 0.449593 Al\n0.616343 0.049624 0.550407 Al\n0.383657 0.950376 0.449593 Al\n0.959044 0.524868 0.250000 O\n0.040956 0.475132 0.750000 O\n0.475132 0.434176 0.250000 O\n0.524868 0.565824 0.750000 O\n0.565824 0.040956 0.250000 O\n0.434176 0.959044 0.750000 O\n0.519339 0.061303 0.119271 O\n0.480661 0.938697 0.880729 O\n0.938697 0.458035 0.119271 O\n0.480661 0.938697 0.619271 O\n0.061303 0.541965 0.880729 O\n0.519339 0.061303 0.380729 O\n0.541965 0.480661 0.119271 O\n0.061303 0.541965 0.619271 O\n0.458035 0.519339 0.880729 O\n0.938697 0.458035 0.380729 O\n0.458035 0.519339 0.619271 O\n0.541965 0.480661 0.380729 O\n0.324603 0.326106 0.063368 O\n0.675397 0.673894 0.936632 O\n0.673894 0.998496 0.063368 O\n0.675397 0.673894 0.563368 O\n0.326106 0.001504 0.936632 O\n0.324603 0.326106 0.436632 O\n0.001504 0.675397 0.063368 O\n0.326106 0.001504 0.563368 O\n0.998496 0.324603 0.936632 O\n0.673894 0.998496 0.436632 O\n0.998496 0.324603 0.563368 O\n0.001504 0.675397 0.436632 O\n0.085773 0.349678 0.173404 O\n0.914227 0.650322 0.826596 O\n0.650322 0.736095 0.173404 O\n0.914227 0.650322 0.673404 O\n0.349678 0.263905 0.826596 O\n0.085773 0.349678 0.326596 O\n0.263905 0.914227 0.173404 O\n0.349678 0.263905 0.673404 O\n0.736095 0.085773 0.826596 O\n0.650322 0.736095 0.326596 O\n0.736095 0.085773 0.673404 O\n0.263905 0.914227 0.326596 O\n0.170361 0.565102 0.120854 O\n0.829639 0.434898 0.879146 O\n0.434898 0.605259 0.120854 O\n0.829639 0.434898 0.620854 O\n0.565102 0.394741 0.879146 O\n0.170361 0.565102 0.379146 O\n0.394741 0.829639 0.120854 O\n0.565102 0.394741 0.620854 O\n0.605259 0.170361 0.879146 O\n0.434898 0.605259 0.379146 O\n0.605259 0.170361 0.620854 O\n0.394741 0.829639 0.379146 O\n0.168887 0.615170 0.250000 O\n0.831113 0.384830 0.750000 O\n0.384830 0.553717 0.250000 O\n0.615170 0.446283 0.750000 O\n0.446283 0.831113 0.250000 O\n0.553717 0.168887 0.750000 O\n0.078904 0.103041 0.032368 O\n0.921096 0.896959 0.967632 O\n0.896959 0.975863 0.032368 O\n0.921096 0.896959 0.532368 O\n0.103041 0.024137 0.967632 O\n0.078904 0.103041 0.467632 O\n0.024137 0.921096 0.032368 O\n0.103041 0.024137 0.532368 O\n0.975863 0.078904 0.967632 O\n0.896959 0.975863 0.467632 O\n0.975863 0.078904 0.532368 O\n0.024137 0.921096 0.467632 O\n",
"nsites": 90,
"nelements": 3,
"elements": [
"Ca",
"Al",
"O"
],
"chemical_system": "Al-Ca-O",
"density": 1.7806644816143131,
"density_atomic": 0.05623501102365021,
"volume": 1600.426466745949,
"volume_molar": 10.708881620859515,
"formula_full": "Ca6 Al12 O72",
"formula_reduced": "CaAl2O12",
"formula_anonymous": "AB2C12",
"energy": -490.7642241,
"energy_per_atom": -5.452935823333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -490.7642241,
"band_gap": 0.2124999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.5307023,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:01.245000Z",
"spacegroup": 176
}
]
}