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=updated_at&page=150",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=updated_at&page=148",
"results": [
{
"id": "mp-863294",
"created_at": "2022-09-04T14:39:39.850119Z",
"structure_string": "Rb4 V4 Ga4 P8 O40\n1.0\n8.172346 0.000000 0.000000\n0.000000 7.964495 0.000000\n0.000000 3.748833 13.707942\nRb V Ga P O\n4 4 4 8 40\ndirect\n0.036861 0.680154 0.206750 Rb\n0.536861 0.319846 0.293250 Rb\n0.963139 0.319846 0.793250 Rb\n0.463139 0.680154 0.706750 Rb\n0.050251 0.198415 0.132329 V\n0.550251 0.801585 0.367671 V\n0.949749 0.801585 0.867671 V\n0.449749 0.198415 0.632329 V\n0.961445 0.279871 0.473966 Ga\n0.461445 0.720129 0.026034 Ga\n0.038555 0.720129 0.526034 Ga\n0.538555 0.279871 0.973966 Ga\n0.900196 0.995886 0.350668 P\n0.400196 0.004114 0.149332 P\n0.099804 0.004114 0.649332 P\n0.599804 0.995886 0.850668 P\n0.220697 0.504179 0.959196 P\n0.720697 0.495821 0.540804 P\n0.779303 0.495821 0.040804 P\n0.279303 0.504179 0.459196 P\n0.932567 0.038018 0.240225 O\n0.432567 0.961982 0.259775 O\n0.067433 0.961982 0.759775 O\n0.567433 0.038018 0.740225 O\n0.116823 0.340116 0.005313 O\n0.616823 0.659884 0.494687 O\n0.883177 0.659884 0.994687 O\n0.383177 0.340116 0.505313 O\n0.905109 0.068858 0.069532 O\n0.405109 0.931142 0.430468 O\n0.094891 0.931142 0.930468 O\n0.594891 0.068858 0.569532 O\n0.214752 0.017519 0.127716 O\n0.714752 0.982481 0.372284 O\n0.785248 0.982481 0.872284 O\n0.285248 0.017519 0.627716 O\n0.871124 0.381421 0.128887 O\n0.371124 0.618579 0.371113 O\n0.128876 0.618579 0.871113 O\n0.628876 0.381421 0.628887 O\n0.974062 0.138453 0.392732 O\n0.474062 0.861547 0.107268 O\n0.025938 0.861547 0.607268 O\n0.525938 0.138453 0.892732 O\n0.988098 0.819727 0.397036 O\n0.488098 0.180273 0.102964 O\n0.011902 0.180273 0.602964 O\n0.511902 0.819727 0.897036 O\n0.383901 0.449754 0.918604 O\n0.883901 0.550246 0.581396 O\n0.616099 0.550246 0.081396 O\n0.116099 0.449754 0.418604 O\n0.166024 0.285214 0.203182 O\n0.666024 0.714786 0.296818 O\n0.833976 0.714786 0.796818 O\n0.333976 0.285214 0.703182 O\n0.263633 0.601913 0.038199 O\n0.763633 0.398087 0.461801 O\n0.736367 0.398087 0.961801 O\n0.236367 0.601913 0.538199 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Rb",
"V",
"Ga",
"P",
"O"
],
"chemical_system": "Ga-O-P-Rb-V",
"density": 3.1867684834467616,
"density_atomic": 0.06724716850526297,
"volume": 892.2308750487274,
"volume_molar": 8.95523319993568,
"formula_full": "Rb4 V4 Ga4 P8 O40",
"formula_reduced": "RbVGa(PO5)2",
"formula_anonymous": "ABCD2E10",
"energy": -435.5930826,
"energy_per_atom": -7.25988471,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -401.3130826,
"band_gap": 0.5916999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0022777,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.857000Z",
"spacegroup": 14
},
{
"id": "mp-1225164",
"created_at": "2022-09-04T14:39:17.240938Z",
"structure_string": "Fe2 Cu2 Bi4 As4 O24\n1.0\n-0.357141 -6.224769 -0.795134\n-8.737701 -0.124357 -2.826886\n0.087107 -0.170655 -9.140068\nFe Cu Bi As O\n2 2 4 4 24\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.317610 0.099977 0.605897 Bi\n0.682390 0.900023 0.394103 Bi\n0.315582 0.598667 0.607093 Bi\n0.684418 0.401333 0.392907 Bi\n0.189495 0.153716 0.217512 As\n0.810505 0.846284 0.782488 As\n0.189531 0.653849 0.218106 As\n0.810469 0.346151 0.781894 As\n0.436088 0.050888 0.190266 O\n0.563912 0.949112 0.809734 O\n0.210565 0.329161 0.086752 O\n0.789435 0.670839 0.913248 O\n0.211217 0.829349 0.087442 O\n0.788783 0.170651 0.912558 O\n0.135245 0.176851 0.398229 O\n0.864755 0.823149 0.601771 O\n0.254613 0.604699 0.919824 O\n0.745387 0.395301 0.080176 O\n0.435994 0.550933 0.190446 O\n0.564006 0.449067 0.809554 O\n0.614509 0.628357 0.449637 O\n0.385491 0.371643 0.550363 O\n0.976510 0.059922 0.195926 O\n0.023490 0.940078 0.804074 O\n0.616162 0.128049 0.449092 O\n0.383838 0.871951 0.550908 O\n0.132999 0.675849 0.399101 O\n0.867001 0.324151 0.600899 O\n0.976997 0.560266 0.195489 O\n0.023003 0.439734 0.804511 O\n0.254605 0.104879 0.920439 O\n0.745395 0.895121 0.079561 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Fe",
"Cu",
"Bi",
"As",
"O"
],
"chemical_system": "As-Bi-Cu-Fe-O",
"density": 5.872178912356239,
"density_atomic": 0.07240041135989451,
"volume": 497.23474388906357,
"volume_molar": 8.317826717951364,
"formula_full": "Fe2 Cu2 Bi4 As4 O24",
"formula_reduced": "FeCuBi2(AsO6)2",
"formula_anonymous": "ABC2D2E12",
"energy": -229.69822996,
"energy_per_atom": -6.3805063877777775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.69822996,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0101363,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.858000Z",
"spacegroup": 2
},
{
"id": "mp-865997",
"created_at": "2022-09-04T14:39:21.274953Z",
"structure_string": "Yb1 Pr1 Zn2\n1.0\n0.000000 3.669908 3.669908\n3.669908 0.000000 3.669908\n3.669908 3.669908 0.000000\nYb Pr Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Pr\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Yb",
"Pr",
"Zn"
],
"chemical_system": "Pr-Yb-Zn",
"density": 7.471104462882051,
"density_atomic": 0.040463594905486254,
"volume": 98.85429135357572,
"volume_molar": 14.882861431532099,
"formula_full": "Yb1 Pr1 Zn2",
"formula_reduced": "YbPrZn2",
"formula_anonymous": "ABC2",
"energy": -10.18301479,
"energy_per_atom": -2.5457536975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.18301479,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0057525,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.858000Z",
"spacegroup": 225
},
{
"id": "mp-625274",
"created_at": "2022-09-04T14:39:44.803880Z",
"structure_string": "H20 I4 O24\n1.0\n18.464062 0.000000 0.000000\n0.000000 4.921963 0.000000\n0.000000 1.914683 5.176516\nH I O\n20 4 24\ndirect\n0.545465 0.638579 0.022093 H\n0.993006 0.954635 0.348413 H\n0.493006 0.045365 0.651587 H\n0.045465 0.361421 0.977907 H\n0.609630 0.196538 0.488372 H\n0.979876 0.589957 0.089462 H\n0.479876 0.410043 0.910538 H\n0.109630 0.803462 0.511628 H\n0.965264 0.355887 0.602652 H\n0.465264 0.644113 0.397348 H\n0.690244 0.789146 0.889064 H\n0.800197 0.335544 0.353965 H\n0.300197 0.664456 0.646035 H\n0.190244 0.210854 0.110936 H\n0.864127 0.758477 0.840281 H\n0.364127 0.241523 0.159719 H\n0.706944 0.491959 0.664579 H\n0.773230 0.994977 0.115783 H\n0.273230 0.005023 0.884217 H\n0.206944 0.508041 0.335421 H\n0.615715 0.172325 0.973801 I\n0.872295 0.738022 0.405329 I\n0.372295 0.261978 0.594671 I\n0.115715 0.827675 0.026199 I\n0.534904 0.460868 0.952584 O\n0.944825 0.020727 0.393736 O\n0.444825 0.979273 0.606264 O\n0.034904 0.539132 0.047416 O\n0.575110 0.185314 0.647025 O\n0.909538 0.659463 0.125236 O\n0.409538 0.340537 0.874764 O\n0.075110 0.814686 0.352975 O\n0.557837 0.855506 0.128271 O\n0.923618 0.434268 0.668448 O\n0.423618 0.565732 0.331552 O\n0.057837 0.144494 0.871729 O\n0.701792 0.970894 0.929134 O\n0.788570 0.492381 0.425020 O\n0.288570 0.507619 0.574980 O\n0.201792 0.029106 0.070866 O\n0.650507 0.215356 0.265780 O\n0.829815 0.814920 0.688409 O\n0.329815 0.185080 0.311591 O\n0.150507 0.784644 0.734220 O\n0.669449 0.530800 0.777523 O\n0.815913 0.061640 0.194078 O\n0.315913 0.938360 0.805922 O\n0.169449 0.469200 0.222477 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"H",
"I",
"O"
],
"chemical_system": "H-I-O",
"density": 3.2183076948090195,
"density_atomic": 0.10203239530634883,
"volume": 470.438823433299,
"volume_molar": 5.902185028508568,
"formula_full": "H20 I4 O24",
"formula_reduced": "H5IO6",
"formula_anonymous": "AB5C6",
"energy": -239.29242031,
"energy_per_atom": -4.985258756458333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.80442031,
"band_gap": 1.8659,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.83e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.859000Z",
"spacegroup": 4
},
{
"id": "mp-1214946",
"created_at": "2022-09-04T14:39:32.421317Z",
"structure_string": "Ag4 O8\n1.0\n-2.672824 2.672824 6.028413\n2.672824 -2.672824 6.028413\n2.672824 2.672824 -6.028413\nAg O\n4 8\ndirect\n0.500000 0.500000 0.000000 Ag\n0.250000 0.750000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.750000 0.250000 0.500000 Ag\n0.342205 0.342205 0.184409 O\n0.157795 0.157795 0.815591 O\n0.092205 0.407795 0.500000 O\n0.407795 0.907795 0.315591 O\n0.907795 0.592205 0.500000 O\n0.592205 0.092205 0.684409 O\n0.657795 0.842205 0.000000 O\n0.842205 0.657795 0.000000 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ag",
"O"
],
"chemical_system": "Ag-O",
"density": 5.39287848915329,
"density_atomic": 0.06965904761197529,
"volume": 172.26764377894028,
"volume_molar": 8.64516666025264,
"formula_full": "Ag4 O8",
"formula_reduced": "AgO2",
"formula_anonymous": "AB2",
"energy": -51.03070053,
"energy_per_atom": -4.2525583775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.74270053,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.1788575,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.860000Z",
"spacegroup": 142
},
{
"id": "mp-3258",
"created_at": "2022-09-04T14:39:36.514003Z",
"structure_string": "Ca6 Ru4 O14\n1.0\n2.714222 -9.808043 0.000000\n2.714222 9.808043 0.000000\n0.000000 0.000000 5.638388\nCa Ru O\n6 4 14\ndirect\n0.554197 0.931471 0.310322 Ca\n0.445803 0.068529 0.810322 Ca\n0.068529 0.445803 0.810322 Ca\n0.931471 0.554197 0.310322 Ca\n0.267646 0.267646 0.688734 Ca\n0.732354 0.732354 0.188734 Ca\n0.653433 0.851527 0.750988 Ru\n0.346567 0.148473 0.250988 Ru\n0.148473 0.346567 0.250988 Ru\n0.851527 0.653433 0.750988 Ru\n0.068567 0.830210 0.045207 O\n0.931433 0.169790 0.545207 O\n0.169790 0.931433 0.545207 O\n0.830210 0.068567 0.045207 O\n0.525640 0.366157 0.949605 O\n0.474360 0.633843 0.449605 O\n0.633843 0.474360 0.449605 O\n0.366157 0.525640 0.949605 O\n0.156749 0.156749 0.274544 O\n0.843251 0.843251 0.774544 O\n0.126331 0.524306 0.226290 O\n0.873669 0.475694 0.726290 O\n0.475694 0.873669 0.726290 O\n0.524306 0.126331 0.226290 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ca",
"Ru",
"O"
],
"chemical_system": "Ca-O-Ru",
"density": 4.805361169885615,
"density_atomic": 0.07994633524989074,
"volume": 300.2013778990926,
"volume_molar": 7.5327289752262026,
"formula_full": "Ca6 Ru4 O14",
"formula_reduced": "Ca3Ru2O7",
"formula_anonymous": "A2B3C7",
"energy": -176.11894094,
"energy_per_atom": -7.338289205833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.50094094,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0007802,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.861000Z",
"spacegroup": 36
},
{
"id": "mp-1041453",
"created_at": "2022-09-04T14:39:08.489651Z",
"structure_string": "Ca4 Cu8 W8 O32\n1.0\n9.058561 0.000000 0.000000\n0.000000 6.801790 0.000000\n0.000000 0.160906 13.188215\nCa Cu W O\n4 8 8 32\ndirect\n0.164263 0.121949 0.047413 Ca\n0.835737 0.878051 0.952587 Ca\n0.664263 0.878051 0.452587 Ca\n0.335737 0.121949 0.547413 Ca\n0.190361 0.765399 0.860865 Cu\n0.048614 0.387136 0.621406 Cu\n0.951386 0.612864 0.378594 Cu\n0.809639 0.234601 0.139135 Cu\n0.309639 0.765399 0.360865 Cu\n0.451386 0.387136 0.121406 Cu\n0.690361 0.234601 0.639135 Cu\n0.548614 0.612864 0.878594 Cu\n0.457515 0.094301 0.844594 W\n0.042485 0.094301 0.344594 W\n0.077211 0.606524 0.136794 W\n0.957515 0.905699 0.655406 W\n0.922789 0.393476 0.863206 W\n0.577211 0.393476 0.363206 W\n0.422789 0.606524 0.636794 W\n0.542485 0.905699 0.155406 W\n0.228830 0.025258 0.390915 O\n0.003053 0.668202 0.603531 O\n0.566252 0.189430 0.456226 O\n0.066252 0.810570 0.043774 O\n0.271170 0.025258 0.890915 O\n0.771170 0.974742 0.609085 O\n0.094976 0.088911 0.610967 O\n0.898290 0.488880 0.133566 O\n0.601710 0.488880 0.633566 O\n0.881068 0.306570 0.735623 O\n0.381068 0.693430 0.764377 O\n0.101710 0.511120 0.866434 O\n0.905024 0.911089 0.389033 O\n0.538094 0.878528 0.292569 O\n0.279848 0.435023 0.597010 O\n0.220152 0.435023 0.097010 O\n0.038094 0.121472 0.207431 O\n0.398290 0.511120 0.366434 O\n0.461906 0.121472 0.707431 O\n0.433748 0.810570 0.543774 O\n0.496947 0.668202 0.103531 O\n0.118932 0.693430 0.264377 O\n0.728830 0.974742 0.109085 O\n0.405024 0.088911 0.110967 O\n0.933748 0.189430 0.956226 O\n0.779848 0.564977 0.902990 O\n0.996947 0.331798 0.396469 O\n0.503053 0.331798 0.896469 O\n0.594976 0.911089 0.889033 O\n0.720152 0.564977 0.402990 O\n0.618932 0.306570 0.235623 O\n0.961906 0.878528 0.792569 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ca",
"Cu",
"W",
"O"
],
"chemical_system": "Ca-Cu-O-W",
"density": 5.418171573202045,
"density_atomic": 0.06399335689993382,
"volume": 812.5843449861867,
"volume_molar": 9.41057174015234,
"formula_full": "Ca4 Cu8 W8 O32",
"formula_reduced": "CaCu2(WO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -404.20122981,
"energy_per_atom": -7.773100573269231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.71322981,
"band_gap": 1.3795000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0017511,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.864000Z",
"spacegroup": 14
},
{
"id": "mp-866506",
"created_at": "2022-09-04T14:39:25.435575Z",
"structure_string": "Ca4 Sn8 S20\n1.0\n7.137427 0.000000 0.000000\n0.000000 10.512443 0.000000\n0.000000 3.864055 12.288442\nCa Sn S\n4 8 20\ndirect\n0.708935 0.056819 0.826968 Ca\n0.208935 0.943181 0.673032 Ca\n0.291065 0.943181 0.173032 Ca\n0.791065 0.056819 0.326968 Ca\n0.109033 0.368250 0.693701 Sn\n0.609033 0.631750 0.806299 Sn\n0.890967 0.631750 0.306299 Sn\n0.390967 0.368250 0.193701 Sn\n0.937311 0.323895 0.034042 Sn\n0.437311 0.676105 0.465958 Sn\n0.062689 0.676105 0.965958 Sn\n0.562689 0.323895 0.534042 Sn\n0.884732 0.205246 0.626401 S\n0.384732 0.794754 0.873599 S\n0.115268 0.794754 0.373599 S\n0.615268 0.205246 0.126401 S\n0.486603 0.098192 0.001254 S\n0.986603 0.901808 0.498746 S\n0.513397 0.901808 0.998746 S\n0.013397 0.098192 0.501254 S\n0.940079 0.228734 0.883786 S\n0.440079 0.771266 0.616214 S\n0.059921 0.771266 0.116214 S\n0.559921 0.228734 0.383786 S\n0.393183 0.184829 0.697818 S\n0.893183 0.815171 0.802182 S\n0.606817 0.815171 0.302182 S\n0.106817 0.184829 0.197818 S\n0.225559 0.472365 0.958061 S\n0.725559 0.527635 0.541939 S\n0.774441 0.527635 0.041939 S\n0.274441 0.472365 0.458061 S\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 3.154027704928978,
"density_atomic": 0.034706260395796426,
"volume": 922.0238549203012,
"volume_molar": 17.3517419950246,
"formula_full": "Ca4 Sn8 S20",
"formula_reduced": "CaSn2S5",
"formula_anonymous": "AB2C5",
"energy": -153.75930780000002,
"energy_per_atom": -4.8049783687500005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.6993078,
"band_gap": 1.2572,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033671,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.866000Z",
"spacegroup": 14
},
{
"id": "mp-753407",
"created_at": "2022-09-04T14:39:38.314748Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n-0.000065 4.959359 -0.000178\n-4.800767 -2.479614 -0.056790\n-0.922608 -0.000425 12.705250\nLi Fe P O\n4 4 4 16\ndirect\n0.323985 0.644607 0.373975 Li\n0.323899 0.644062 0.874138 Li\n0.679379 0.355387 0.126025 Li\n0.679837 0.355939 0.625861 Li\n0.983231 0.998286 0.000254 Fe\n0.984884 0.001656 0.499748 Fe\n0.961461 0.000070 0.749989 Fe\n0.960401 0.999968 0.250017 Fe\n0.318543 0.625225 0.121885 P\n0.319618 0.625304 0.621979 P\n0.693313 0.374776 0.378113 P\n0.694313 0.374695 0.878019 P\n0.903103 0.704844 0.370291 O\n0.904417 0.705094 0.870929 O\n0.198267 0.295158 0.129722 O\n0.199336 0.294909 0.629080 O\n0.503782 0.735192 0.220936 O\n0.505369 0.734886 0.721018 O\n0.768585 0.264827 0.279064 O\n0.770471 0.265132 0.778979 O\n0.515046 0.728232 0.020262 O\n0.518030 0.729719 0.520601 O\n0.786828 0.271746 0.479738 O\n0.788337 0.270257 0.979397 O\n0.063475 0.718630 0.116790 O\n0.064114 0.717343 0.617264 O\n0.344855 0.281385 0.383200 O\n0.346783 0.282671 0.882725 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.4610104592052378,
"density_atomic": 0.0924830659570631,
"volume": 302.75812885571395,
"volume_molar": 6.511614529297597,
"formula_full": "Li4 Fe4 P4 O16",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy": -209.15143914,
"energy_per_atom": -7.469694255,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.13543914,
"band_gap": 3.2069,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0005872,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.866000Z",
"spacegroup": 5
},
{
"id": "mp-1445439",
"created_at": "2022-09-04T14:39:36.382426Z",
"structure_string": "Te2 N4\n1.0\n2.019187 5.451038 0.000000\n-2.019187 5.451038 0.000000\n0.000000 1.475456 3.757309\nTe N\n2 4\ndirect\n0.625218 0.625218 0.125700 Te\n0.374782 0.374782 0.874300 Te\n0.826181 0.826181 0.910127 N\n0.173819 0.173819 0.089873 N\n0.576087 0.576087 0.675222 N\n0.423913 0.423913 0.324778 N\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Te",
"N"
],
"chemical_system": "N-Te",
"density": 6.248322331570299,
"density_atomic": 0.07254184396890871,
"volume": 82.71088342573132,
"volume_molar": 8.301609706228417,
"formula_full": "Te2 N4",
"formula_reduced": "TeN2",
"formula_anonymous": "AB2",
"energy": -33.08803186,
"energy_per_atom": -5.5146719766666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.64403186,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001432,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.867000Z",
"spacegroup": 12
},
{
"id": "mp-1214381",
"created_at": "2022-09-04T14:39:41.914494Z",
"structure_string": "Ba2 Pr2 Cu2 Te6\n1.0\n2.263444 -7.561003 0.000000\n2.263444 7.561003 0.000000\n0.000000 0.000000 11.815316\nBa Pr Cu Te\n2 2 2 6\ndirect\n0.252616 0.747384 0.250000 Ba\n0.747384 0.252616 0.750000 Ba\n0.000000 0.000000 0.000000 Pr\n0.000000 0.000000 0.500000 Pr\n0.535243 0.464757 0.250000 Cu\n0.464757 0.535243 0.750000 Cu\n0.640101 0.359899 0.067948 Te\n0.359899 0.640101 0.932052 Te\n0.359899 0.640101 0.567948 Te\n0.640101 0.359899 0.432052 Te\n0.929578 0.070422 0.250000 Te\n0.070422 0.929578 0.750000 Te\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Ba",
"Pr",
"Cu",
"Te"
],
"chemical_system": "Ba-Cu-Pr-Te",
"density": 5.95033372279594,
"density_atomic": 0.029672678060090635,
"volume": 404.4124354296097,
"volume_molar": 20.295238427096006,
"formula_full": "Ba2 Pr2 Cu2 Te6",
"formula_reduced": "BaPrCuTe3",
"formula_anonymous": "ABCD3",
"energy": -57.96344003,
"energy_per_atom": -4.830286669166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.431440030000005,
"band_gap": 0.5658000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010799,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.867000Z",
"spacegroup": 63
},
{
"id": "mp-1220882",
"created_at": "2022-09-04T14:39:39.752011Z",
"structure_string": "Nb12 Pb1 Se16\n1.0\n7.081735 0.000000 0.000000\n-0.001460 10.058100 0.000000\n-3.534522 -5.025890 8.711929\nNb Pb Se\n12 1 16\ndirect\n0.928676 0.487049 0.106701 Nb\n0.428712 0.486926 0.107096 Nb\n0.130909 0.619612 0.512802 Nb\n0.632999 0.622534 0.512864 Nb\n0.067185 0.892870 0.379293 Nb\n0.564199 0.893817 0.381339 Nb\n0.571288 0.513074 0.892904 Nb\n0.071324 0.512951 0.893299 Nb\n0.367001 0.377466 0.487136 Nb\n0.869091 0.380388 0.487198 Nb\n0.435801 0.106183 0.618661 Nb\n0.932815 0.107130 0.620707 Nb\n0.500000 0.000000 0.000000 Pb\n0.512632 0.335770 0.278465 Se\n0.014920 0.337791 0.279536 Se\n0.706028 0.940540 0.661835 Se\n0.204976 0.942593 0.664056 Se\n0.402028 0.721810 0.057689 Se\n0.904763 0.720656 0.059308 Se\n0.985080 0.662209 0.720464 Se\n0.487368 0.664230 0.721535 Se\n0.795024 0.057407 0.335944 Se\n0.293972 0.059460 0.338165 Se\n0.095237 0.279344 0.940692 Se\n0.597972 0.278190 0.942311 Se\n0.708520 0.333988 0.666192 Se\n0.207849 0.332776 0.666416 Se\n0.792151 0.667224 0.333584 Se\n0.291480 0.666012 0.333808 Se\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Nb",
"Pb",
"Se"
],
"chemical_system": "Nb-Pb-Se",
"density": 6.918517365461616,
"density_atomic": 0.04673347226712314,
"volume": 620.540237931377,
"volume_molar": 12.886140207126356,
"formula_full": "Nb12 Pb1 Se16",
"formula_reduced": "Nb12PbSe16",
"formula_anonymous": "AB12C16",
"energy": -211.55754911,
"energy_per_atom": -7.295087900344828,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.00554911,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018502,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.868000Z",
"spacegroup": 2
}
]
}