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=10230",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=updated_at&page=10228",
"results": [
{
"id": "mp-1045787",
"created_at": "2022-09-04T14:46:55.854008Z",
"structure_string": "Ca2 Co2 P8 O24\n1.0\n4.383030 6.124369 0.000000\n-4.383030 6.124369 0.000000\n0.000000 4.793987 9.028601\nCa Co P O\n2 2 8 24\ndirect\n0.952890 0.047110 0.750000 Ca\n0.047110 0.952890 0.250000 Ca\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.696131 0.682417 0.804766 P\n0.317583 0.303869 0.695234 P\n0.303869 0.317583 0.195234 P\n0.682417 0.696131 0.304766 P\n0.726310 0.281390 0.024524 P\n0.718610 0.273690 0.475476 P\n0.273690 0.718610 0.975476 P\n0.281390 0.726310 0.524524 P\n0.468243 0.679194 0.843242 O\n0.320806 0.531757 0.656758 O\n0.531757 0.320806 0.156758 O\n0.679194 0.468243 0.343242 O\n0.767836 0.497834 0.932917 O\n0.502166 0.232164 0.567083 O\n0.232164 0.502166 0.067083 O\n0.497834 0.767836 0.432917 O\n0.804816 0.651582 0.656830 O\n0.348418 0.195184 0.843170 O\n0.195184 0.348418 0.343170 O\n0.651582 0.804816 0.156830 O\n0.705229 0.864132 0.831149 O\n0.135868 0.294771 0.668851 O\n0.294771 0.135868 0.168851 O\n0.864132 0.705229 0.331149 O\n0.685015 0.195912 0.928546 O\n0.804088 0.314986 0.571454 O\n0.314986 0.804088 0.071454 O\n0.195912 0.685014 0.428546 O\n0.891007 0.170265 0.088017 O\n0.829735 0.108993 0.411983 O\n0.108993 0.829735 0.911983 O\n0.170265 0.891007 0.588017 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ca",
"Co",
"P",
"O"
],
"chemical_system": "Ca-Co-O-P",
"density": 2.8427278028625924,
"density_atomic": 0.07427048357596774,
"volume": 484.71476509476764,
"volume_molar": 8.108390399586181,
"formula_full": "Ca2 Co2 P8 O24",
"formula_reduced": "CaCo(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -277.13223717,
"energy_per_atom": -7.698117699166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -257.36823717,
"band_gap": 3.0271,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.9999459,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.001000Z",
"spacegroup": 15
},
{
"id": "mp-774396",
"created_at": "2022-09-04T14:46:59.786446Z",
"structure_string": "Li8 Mn5 Fe3 B8 O24\n1.0\n6.030761 0.000000 0.000000\n1.942767 9.542452 0.000000\n1.839459 3.962604 8.825603\nLi Mn Fe B O\n8 5 3 8 24\ndirect\n0.046305 0.467062 0.816810 Li\n0.044935 0.967064 0.314704 Li\n0.455631 0.034707 0.185061 Li\n0.544787 0.465762 0.313331 Li\n0.454325 0.533439 0.685791 Li\n0.544554 0.966383 0.815257 Li\n0.954095 0.033785 0.683819 Li\n0.952642 0.532511 0.182627 Li\n0.314305 0.293523 0.625073 Mn\n0.313036 0.793284 0.124528 Mn\n0.686881 0.206960 0.875717 Mn\n0.685780 0.705546 0.373079 Mn\n0.814581 0.793569 0.627136 Mn\n0.182658 0.202518 0.374356 Fe\n0.183308 0.709015 0.871922 Fe\n0.819572 0.290316 0.129705 Fe\n0.334992 0.367847 0.039403 B\n0.166602 0.133360 0.965371 B\n0.167351 0.632434 0.463505 B\n0.332724 0.868184 0.538861 B\n0.663456 0.133544 0.461635 B\n0.833576 0.367851 0.534311 B\n0.834142 0.867385 0.034491 B\n0.666843 0.630443 0.963093 B\n0.176495 0.015146 0.107897 O\n0.014521 0.247172 0.560667 O\n0.014882 0.745502 0.061066 O\n0.160045 0.363057 0.155819 O\n0.175376 0.515645 0.607562 O\n0.517260 0.247690 0.065625 O\n0.162711 0.861869 0.657781 O\n0.337073 0.135675 0.847907 O\n0.340359 0.634645 0.347849 O\n0.483041 0.253456 0.434063 O\n0.326042 0.485329 0.895838 O\n0.319013 0.988724 0.396998 O\n0.675633 0.016603 0.604957 O\n0.676413 0.512671 0.105395 O\n0.512664 0.748683 0.563092 O\n0.662949 0.364988 0.652035 O\n0.662807 0.865628 0.151179 O\n0.836146 0.135792 0.344889 O\n0.485702 0.751618 0.934974 O\n0.824077 0.484908 0.391359 O\n0.841998 0.634664 0.847285 O\n0.986326 0.254645 0.939393 O\n0.986802 0.753769 0.435399 O\n0.824583 0.985633 0.891386 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.165553943899901,
"density_atomic": 0.09450716769038704,
"volume": 507.89798459786454,
"volume_molar": 6.372152406184692,
"formula_full": "Li8 Mn5 Fe3 B8 O24",
"formula_reduced": "Li8Mn5Fe3(BO3)8",
"formula_anonymous": "A3B5C8D8E24",
"energy": -376.08743696,
"energy_per_atom": -7.835154936666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.49143696,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.981732,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.002000Z",
"spacegroup": 1
},
{
"id": "mp-1199161",
"created_at": "2022-09-04T14:47:04.805705Z",
"structure_string": "Na7 U5 Si4 O24\n1.0\n6.801876 -0.008709 -0.998267\n-0.194633 6.975681 -0.677513\n-0.000544 -0.011356 12.025722\nNa U Si O\n7 5 4 24\ndirect\n0.500000 0.000000 0.000000 Na\n0.250194 0.510321 0.990589 Na\n0.749806 0.489679 0.009411 Na\n0.235487 0.986762 0.446635 Na\n0.764513 0.013238 0.553365 Na\n0.240793 0.489919 0.442116 Na\n0.759207 0.510081 0.557884 Na\n0.000000 0.000000 0.000000 U\n0.828688 0.213788 0.280200 U\n0.171312 0.786212 0.719800 U\n0.557859 0.709224 0.272592 U\n0.442141 0.290776 0.727408 U\n0.350720 0.195420 0.235982 Si\n0.649280 0.804580 0.764018 Si\n0.011207 0.717263 0.230338 Si\n0.988793 0.282737 0.769662 Si\n0.166110 0.215853 0.306866 O\n0.833890 0.784147 0.693134 O\n0.508709 0.033944 0.279109 O\n0.491291 0.966056 0.720891 O\n0.501143 0.383807 0.259207 O\n0.498857 0.616193 0.740793 O\n0.736620 0.855599 0.899322 O\n0.263380 0.144401 0.100678 O\n0.984927 0.263460 0.905605 O\n0.015073 0.736540 0.094395 O\n0.873516 0.529406 0.246461 O\n0.126484 0.470594 0.753539 O\n0.232125 0.712170 0.298885 O\n0.767875 0.287830 0.701115 O\n0.883325 0.892957 0.283841 O\n0.116675 0.107043 0.716159 O\n0.807221 0.152038 0.105288 O\n0.192779 0.847962 0.894712 O\n0.858056 0.257104 0.441584 O\n0.141944 0.742896 0.558416 O\n0.510937 0.692664 0.111072 O\n0.489063 0.307336 0.888928 O\n0.609301 0.726002 0.433486 O\n0.390699 0.273998 0.566514 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Na",
"U",
"Si",
"O"
],
"chemical_system": "Na-O-Si-U",
"density": 5.377044074095637,
"density_atomic": 0.07011217261300448,
"volume": 570.5143416505789,
"volume_molar": 8.589294177546293,
"formula_full": "Na7 U5 Si4 O24",
"formula_reduced": "Na7U5(SiO6)4",
"formula_anonymous": "A4B5C7D24",
"energy": -334.16222428,
"energy_per_atom": -8.354055607,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -317.67422428,
"band_gap": 0.1013999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.002000Z",
"spacegroup": 2
},
{
"id": "mp-22806",
"created_at": "2022-09-04T14:46:41.760006Z",
"structure_string": "Fe2 P4 Pb1 O14\n1.0\n4.876120 0.000000 0.000000\n-2.069344 -6.900822 0.000000\n-0.366873 0.034415 -8.008684\nFe P Pb O\n2 4 1 14\ndirect\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.384720 0.770984 0.296607 P\n0.615280 0.229016 0.703393 P\n0.970687 0.381741 0.246844 P\n0.029313 0.618259 0.753156 P\n0.000000 0.000000 0.000000 Pb\n0.485937 0.757500 0.116534 O\n0.514063 0.242500 0.883466 O\n0.185872 0.904170 0.293080 O\n0.814128 0.095830 0.706920 O\n0.624061 0.821618 0.429092 O\n0.302550 0.563575 0.795809 O\n0.697450 0.436425 0.204191 O\n0.877975 0.648798 0.913282 O\n0.122025 0.351202 0.086718 O\n0.085207 0.799694 0.647995 O\n0.914793 0.200306 0.352005 O\n0.806057 0.444149 0.651571 O\n0.193943 0.555851 0.348429 O\n0.375939 0.178382 0.570908 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Fe",
"P",
"Pb",
"O"
],
"chemical_system": "Fe-O-P-Pb",
"density": 4.108592893826549,
"density_atomic": 0.07792609730911026,
"volume": 269.48609933202584,
"volume_molar": 7.728015347813341,
"formula_full": "Fe2 P4 Pb1 O14",
"formula_reduced": "Fe2P4PbO14",
"formula_anonymous": "AB2C4D14",
"energy": -155.87224514,
"energy_per_atom": -7.422487863809524,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.74224514,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0541224,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.005000Z",
"spacegroup": 2
},
{
"id": "mp-34169",
"created_at": "2022-09-04T14:46:58.375998Z",
"structure_string": "Zn1 In2 Se4\n1.0\n-2.940434 2.940434 5.758096\n2.940434 -2.940434 5.758096\n2.940434 2.940434 -5.758096\nZn In Se\n1 2 4\ndirect\n0.500000 0.500000 0.000000 Zn\n0.750000 0.250000 0.500000 In\n0.250000 0.750000 0.500000 In\n0.649826 0.130718 0.000000 Se\n0.869282 0.869282 0.519108 Se\n0.130718 0.649826 0.000000 Se\n0.350174 0.350174 0.480892 Se\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Zn",
"In",
"Se"
],
"chemical_system": "In-Se-Zn",
"density": 5.09385753704606,
"density_atomic": 0.03515088597208225,
"volume": 199.14149548206504,
"volume_molar": 17.132258813569997,
"formula_full": "Zn1 In2 Se4",
"formula_reduced": "Zn(InSe2)2",
"formula_anonymous": "AB2C4",
"energy": -26.78328451,
"energy_per_atom": -3.8261835014285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.89528451,
"band_gap": 0.8613,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.00013,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.009000Z",
"spacegroup": 121
},
{
"id": "mp-3084",
"created_at": "2022-09-04T14:47:05.337680Z",
"structure_string": "Sc2 Ni12 P7\n1.0\n4.489341 -7.775767 0.000000\n4.489341 7.775767 0.000000\n0.000000 0.000000 3.594984\nSc Ni P\n2 12 7\ndirect\n0.666667 0.333333 0.500000 Sc\n0.333333 0.666667 0.000000 Sc\n0.383261 0.433856 0.500000 Ni\n0.050595 0.616739 0.500000 Ni\n0.219859 0.093843 0.500000 Ni\n0.873984 0.780141 0.500000 Ni\n0.906157 0.126016 0.500000 Ni\n0.723627 0.878527 0.000000 Ni\n0.121473 0.845099 0.000000 Ni\n0.154901 0.276373 0.000000 Ni\n0.937196 0.373015 0.000000 Ni\n0.626985 0.564182 0.000000 Ni\n0.435818 0.062804 0.000000 Ni\n0.566144 0.949405 0.500000 Ni\n0.000000 0.000000 0.000000 P\n0.412461 0.293881 0.000000 P\n0.588235 0.706388 0.500000 P\n0.293612 0.881847 0.500000 P\n0.118153 0.411765 0.500000 P\n0.706119 0.118580 0.000000 P\n0.881420 0.587539 0.000000 P\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Sc",
"Ni",
"P"
],
"chemical_system": "Ni-P-Sc",
"density": 6.689112385545186,
"density_atomic": 0.08366937098824455,
"volume": 250.98790336251574,
"volume_molar": 7.197545157649272,
"formula_full": "Sc2 Ni12 P7",
"formula_reduced": "Sc2Ni12P7",
"formula_anonymous": "A2B7C12",
"energy": -135.77615937,
"energy_per_atom": -6.465531398571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.77615937,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2588211,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.010000Z",
"spacegroup": 174
},
{
"id": "mp-1096761",
"created_at": "2022-09-04T14:47:01.360339Z",
"structure_string": "K1 Rb2 Na1\n1.0\n-7.847777 8.597362 11.123070\n7.847777 -8.597362 11.123070\n7.847777 8.597362 -11.123070\nK Rb Na\n1 2 1\ndirect\n0.500000 0.000000 0.500000 K\n0.228982 0.000000 0.228982 Rb\n0.771018 0.000000 0.771018 Rb\n0.000000 0.000000 0.000000 Na\n",
"nsites": 4,
"nelements": 3,
"elements": [
"K",
"Rb",
"Na"
],
"chemical_system": "K-Na-Rb",
"density": 0.1288999073123344,
"density_atomic": 0.001332488478020395,
"volume": 3001.902129722413,
"volume_molar": 451.9469293233038,
"formula_full": "K1 Rb2 Na1",
"formula_reduced": "KRb2Na",
"formula_anonymous": "ABC2",
"energy": -2.3038454,
"energy_per_atom": -0.57596135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.3038454,
"band_gap": 0.0781,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022486,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.010000Z",
"spacegroup": 71
},
{
"id": "mp-1180310",
"created_at": "2022-09-04T14:47:00.983756Z",
"structure_string": "Na4 S2 O10\n1.0\n3.257557 -7.193331 0.000000\n3.257557 7.193331 0.000000\n0.000000 0.000000 5.653082\nNa S O\n4 2 10\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.304841 0.695159 0.750000 Na\n0.695159 0.304841 0.250000 Na\n0.817007 0.182993 0.750000 S\n0.182993 0.817007 0.250000 S\n0.859599 0.140401 0.250000 O\n0.140401 0.859599 0.750000 O\n0.682060 0.959898 0.927677 O\n0.959898 0.682060 0.072323 O\n0.682060 0.959898 0.572323 O\n0.959898 0.682060 0.427677 O\n0.317940 0.040102 0.072323 O\n0.040102 0.317940 0.927677 O\n0.317940 0.040102 0.427677 O\n0.040102 0.317940 0.572323 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"S",
"O"
],
"chemical_system": "Na-O-S",
"density": 1.9811300840831179,
"density_atomic": 0.0603924479250129,
"volume": 264.9337880767247,
"volume_molar": 9.971678524237786,
"formula_full": "Na4 S2 O10",
"formula_reduced": "Na2SO5",
"formula_anonymous": "AB2C5",
"energy": -78.83674869000001,
"energy_per_atom": -4.9272967931250005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.96674869,
"band_gap": 0.2221,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.012000Z",
"spacegroup": 63
},
{
"id": "mp-1183797",
"created_at": "2022-09-04T14:46:55.825114Z",
"structure_string": "Ce4 Si10 Ni6\n1.0\n-2.869913 4.782286 5.675093\n2.869913 -4.782286 5.675093\n2.869913 4.782286 -5.675093\nCe Si Ni\n4 10 6\ndirect\n0.892094 0.629922 0.262172 Ce\n0.107906 0.370078 0.737828 Ce\n0.632250 0.870078 0.762172 Ce\n0.367750 0.129922 0.237828 Ce\n0.243098 0.890892 0.352206 Si\n0.756903 0.109108 0.647794 Si\n0.461314 0.609108 0.852206 Si\n0.538686 0.390892 0.147794 Si\n0.735617 0.985617 0.250000 Si\n0.264383 0.514383 0.250000 Si\n0.264383 0.014383 0.750000 Si\n0.735617 0.485617 0.750000 Si\n0.000000 0.750000 0.750000 Si\n0.000000 0.250000 0.250000 Si\n0.978129 0.866629 0.111500 Ni\n0.021871 0.133371 0.888500 Ni\n0.244871 0.633371 0.611500 Ni\n0.755129 0.366629 0.388500 Ni\n0.500000 0.750000 0.250000 Ni\n0.500000 0.250000 0.750000 Ni\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ce",
"Si",
"Ni"
],
"chemical_system": "Ce-Ni-Si",
"density": 6.361020188197327,
"density_atomic": 0.06419374974342087,
"volume": 311.5568116824297,
"volume_molar": 9.381194873442022,
"formula_full": "Ce4 Si10 Ni6",
"formula_reduced": "Ce2Si5Ni3",
"formula_anonymous": "A2B3C5",
"energy": -127.55769509,
"energy_per_atom": -6.3778847545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.26769509,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1971225,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.016000Z",
"spacegroup": 72
},
{
"id": "mp-1202072",
"created_at": "2022-09-04T14:46:59.212645Z",
"structure_string": "Sn4 N16 F32\n1.0\n6.034142 0.000000 0.000000\n0.000000 10.645410 0.000000\n0.000000 0.000000 14.843853\nSn N F\n4 16 32\ndirect\n0.750000 0.625972 0.750000 Sn\n0.250000 0.874028 0.250000 Sn\n0.250000 0.374028 0.250000 Sn\n0.750000 0.125972 0.750000 Sn\n0.277897 0.815083 0.928982 N\n0.222103 0.815083 0.571018 N\n0.777897 0.684917 0.071018 N\n0.722103 0.684917 0.428982 N\n0.722103 0.184917 0.071018 N\n0.777897 0.184917 0.428982 N\n0.222103 0.315083 0.928982 N\n0.277897 0.315083 0.571018 N\n0.207459 0.908733 0.911543 N\n0.292541 0.908733 0.588457 N\n0.707459 0.591267 0.088457 N\n0.792541 0.591267 0.411543 N\n0.792541 0.091267 0.088457 N\n0.707459 0.091267 0.411543 N\n0.292541 0.408733 0.911543 N\n0.207459 0.408733 0.588457 N\n0.680125 0.623776 0.882246 F\n0.819875 0.623776 0.617754 F\n0.180125 0.876224 0.117754 F\n0.319875 0.876224 0.382246 F\n0.319875 0.376224 0.117754 F\n0.180125 0.376224 0.382246 F\n0.819875 0.123776 0.882246 F\n0.680125 0.123776 0.617754 F\n0.988357 0.496960 0.771888 F\n0.511643 0.496960 0.728112 F\n0.488357 0.003040 0.228112 F\n0.011643 0.003040 0.271888 F\n0.011643 0.503040 0.228112 F\n0.488357 0.503040 0.271888 F\n0.511643 0.996960 0.771888 F\n0.988357 0.996960 0.728112 F\n0.984235 0.755406 0.773316 F\n0.515765 0.755406 0.726684 F\n0.484235 0.744594 0.226684 F\n0.015765 0.744594 0.273316 F\n0.015765 0.244594 0.226684 F\n0.484235 0.244594 0.273316 F\n0.515765 0.255406 0.773316 F\n0.984235 0.255406 0.726684 F\n0.753836 0.849076 0.014450 F\n0.746164 0.849076 0.485550 F\n0.253836 0.650924 0.985550 F\n0.246164 0.650924 0.514450 F\n0.246164 0.150924 0.985550 F\n0.253836 0.150924 0.514450 F\n0.746164 0.349076 0.014450 F\n0.753836 0.349076 0.485550 F\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Sn",
"N",
"F"
],
"chemical_system": "F-N-Sn",
"density": 2.2759650916841085,
"density_atomic": 0.05453543480463269,
"volume": 953.508488311946,
"volume_molar": 11.042619870133374,
"formula_full": "Sn4 N16 F32",
"formula_reduced": "Sn(NF2)4",
"formula_anonymous": "AB4C8",
"energy": -258.49132603,
"energy_per_atom": -4.970987039038461,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.70732603,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0153157,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.019000Z",
"spacegroup": 56
},
{
"id": "mp-1068446",
"created_at": "2022-09-04T14:46:56.073754Z",
"structure_string": "Sc1 Au4\n1.0\n-3.332762 3.332762 2.050032\n3.332762 -3.332762 2.050032\n3.332762 3.332762 -2.050032\nSc Au\n1 4\ndirect\n0.000000 0.000000 0.000000 Sc\n0.601246 0.797219 0.398464 Au\n0.398754 0.202781 0.601536 Au\n0.202781 0.601246 0.804027 Au\n0.797219 0.398754 0.195973 Au\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Sc",
"Au"
],
"chemical_system": "Au-Sc",
"density": 15.183509004789059,
"density_atomic": 0.05489600890002104,
"volume": 91.08130263360701,
"volume_molar": 10.970088501274804,
"formula_full": "Sc1 Au4",
"formula_reduced": "ScAu4",
"formula_anonymous": "AB4",
"energy": -22.16540617,
"energy_per_atom": -4.433081234,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.16540617,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008488,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.020000Z",
"spacegroup": 87
},
{
"id": "mp-1034325",
"created_at": "2022-09-04T14:46:41.677377Z",
"structure_string": "Mg14 Cd1 Sn1 O16\n1.0\n8.748821 0.000000 0.000000\n0.000000 8.776880 0.000000\n0.000000 0.000000 4.412389\nMg Cd Sn O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.254896 0.500000 Mg\n0.000000 0.745104 0.500000 Mg\n0.500000 0.250942 0.500000 Mg\n0.500000 0.749058 0.500000 Mg\n0.259520 0.000000 0.500000 Mg\n0.255959 0.500000 0.500000 Mg\n0.740479 0.000000 0.500000 Mg\n0.744041 0.500000 0.500000 Mg\n0.258111 0.252627 0.000000 Mg\n0.258111 0.747373 0.000000 Mg\n0.741889 0.252627 -0.000000 Mg\n0.741889 0.747373 0.000000 Mg\n0.000000 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 Sn\n0.272344 0.000000 0.000000 O\n0.269007 0.500000 0.000000 O\n0.727656 0.000000 0.000000 O\n0.730993 0.500000 0.000000 O\n0.249582 0.250316 0.500000 O\n0.249582 0.749684 0.500000 O\n0.750418 0.250316 0.500000 O\n0.750418 0.749684 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.254654 0.000000 O\n0.000000 0.745346 0.000000 O\n0.500000 0.250972 -0.000000 O\n0.500000 0.749028 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Cd",
"Sn",
"O"
],
"chemical_system": "Cd-Mg-O-Sn",
"density": 4.055004739197707,
"density_atomic": 0.09444663592526358,
"volume": 338.8156675619645,
"volume_molar": 6.376236380473488,
"formula_full": "Mg14 Cd1 Sn1 O16",
"formula_reduced": "Mg14CdSnO16",
"formula_anonymous": "ABC14D16",
"energy": -193.51250949,
"energy_per_atom": -6.0472659215625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.52050949,
"band_gap": 3.5546000000000006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.023000Z",
"spacegroup": 47
}
]
}