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_gap_direct&page=10387",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=10385",
"results": [
{
"id": "mp-1216481",
"created_at": "2022-09-04T14:45:37.006599Z",
"structure_string": "V3 Cr3 Si2\n1.0\n3.256739 -3.253072 0.000000\n3.256739 3.253072 0.000000\n0.007331 0.000000 4.603127\nV Cr Si\n3 3 2\ndirect\n0.000000 0.749951 0.250049 V\n0.749951 0.250049 0.000000 V\n0.250049 0.000000 0.749951 V\n0.500000 0.749851 0.250149 Cr\n0.749851 0.250149 0.500000 Cr\n0.250149 0.500000 0.749851 Cr\n0.250341 0.250341 0.250341 Si\n0.749659 0.749659 0.749659 Si\n",
"nsites": 8,
"nelements": 3,
"elements": [
"V",
"Cr",
"Si"
],
"chemical_system": "Cr-Si-V",
"density": 6.213883440532019,
"density_atomic": 0.08202200921366651,
"volume": 97.5347967782657,
"volume_molar": 7.342103439958882,
"formula_full": "V3 Cr3 Si2",
"formula_reduced": "V3Cr3Si2",
"formula_anonymous": "A2B3C3",
"energy": -70.59768276,
"energy_per_atom": -8.824710345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.73968276,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035591,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.217000Z",
"spacegroup": 155
},
{
"id": "mp-1105904",
"created_at": "2022-09-04T14:45:37.006903Z",
"structure_string": "C2 N12 Cl2\n1.0\n0.000000 0.000000 -7.702907\n-3.236874 -5.684190 0.000000\n-3.221826 5.674835 0.000000\nC N Cl\n2 12 2\ndirect\n0.750000 0.997335 0.999898 C\n0.250000 0.002665 0.000102 C\n0.750000 0.240365 0.118413 N\n0.750000 0.883068 0.127210 N\n0.750000 0.867651 0.756160 N\n0.250000 0.759635 0.881587 N\n0.250000 0.116932 0.872790 N\n0.250000 0.132349 0.243840 N\n0.750000 0.406271 0.311392 N\n0.750000 0.689270 0.093544 N\n0.750000 0.897154 0.593797 N\n0.250000 0.593729 0.688608 N\n0.250000 0.310730 0.906456 N\n0.250000 0.102846 0.406203 N\n0.750000 0.350947 0.674032 Cl\n0.250000 0.649053 0.325968 Cl\n",
"nsites": 16,
"nelements": 3,
"elements": [
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-N",
"density": 1.5456378083700488,
"density_atomic": 0.056625231338075926,
"volume": 282.5595520214905,
"volume_molar": 10.63508372097474,
"formula_full": "C2 N12 Cl2",
"formula_reduced": "CN6Cl",
"formula_anonymous": "ABC6",
"energy": -114.24473284,
"energy_per_atom": -7.1402958025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.68473284,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.5190015,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.551000Z",
"spacegroup": 11
},
{
"id": "mp-1186419",
"created_at": "2022-09-04T14:45:37.029782Z",
"structure_string": "Pa1 Zn1 Rh2\n1.0\n0.000000 3.286289 3.286289\n3.286289 0.000000 3.286289\n3.286289 3.286289 0.000000\nPa Zn Rh\n1 1 2\ndirect\n0.250001 0.250001 0.250001 Pa\n0.750000 0.750000 0.750000 Zn\n0.000000 0.000000 0.000000 Rh\n0.499999 0.499999 0.499999 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pa",
"Zn",
"Rh"
],
"chemical_system": "Pa-Rh-Zn",
"density": 11.749702546591736,
"density_atomic": 0.05635244142739232,
"volume": 70.98184033701231,
"volume_molar": 10.68656584783335,
"formula_full": "Pa1 Zn1 Rh2",
"formula_reduced": "PaZnRh2",
"formula_anonymous": "ABC2",
"energy": -27.99463328,
"energy_per_atom": -6.99865832,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.99463328,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0445041,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.495000Z",
"spacegroup": 225
},
{
"id": "mp-755981",
"created_at": "2022-09-04T14:45:37.041508Z",
"structure_string": "Li4 Fe3 Ni1 O8\n1.0\n5.761277 0.000000 0.000000\n-2.804896 5.096982 0.000000\n-0.060035 -3.283343 4.841034\nLi Fe Ni O\n4 3 1 8\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Ni\n0.749743 0.032232 0.242390 O\n0.257905 0.033889 0.228762 O\n0.718871 0.527611 0.217745 O\n0.250257 0.967768 0.757610 O\n0.265851 0.540587 0.226815 O\n0.742095 0.966111 0.771238 O\n0.281129 0.472389 0.782255 O\n0.734149 0.459413 0.773185 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Li-Ni-O",
"density": 4.461987748444315,
"density_atomic": 0.11255116469670988,
"volume": 142.15756934292938,
"volume_molar": 5.350580579266134,
"formula_full": "Li4 Fe3 Ni1 O8",
"formula_reduced": "Li4Fe3NiO8",
"formula_anonymous": "AB3C4D8",
"energy": -104.5067809,
"energy_per_atom": -6.53167380625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.7017809,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9996841,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.469000Z",
"spacegroup": 2
},
{
"id": "mp-17394",
"created_at": "2022-09-04T14:45:37.042212Z",
"structure_string": "Na4 Y4 Ge4 O16\n1.0\n5.335024 0.000000 0.000000\n0.000000 6.526514 0.000000\n0.000000 0.000000 11.532002\nNa Y Ge O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.500000 Na\n0.003942 0.750000 0.277667 Y\n0.996058 0.250000 0.722333 Y\n0.496058 0.750000 0.777667 Y\n0.503942 0.250000 0.222333 Y\n0.945685 0.250000 0.402721 Ge\n0.554315 0.250000 0.902721 Ge\n0.054315 0.750000 0.597279 Ge\n0.445685 0.750000 0.097279 Ge\n0.792331 0.457204 0.326058 O\n0.292331 0.542796 0.173942 O\n0.207669 0.957204 0.673942 O\n0.707669 0.042796 0.826058 O\n0.207669 0.542796 0.673942 O\n0.707669 0.457204 0.826058 O\n0.792331 0.042796 0.326058 O\n0.292331 0.957204 0.173942 O\n0.174172 0.750000 0.454715 O\n0.674172 0.250000 0.045285 O\n0.825828 0.250000 0.545285 O\n0.325828 0.750000 0.954715 O\n0.728033 0.750000 0.610524 O\n0.228033 0.250000 0.889476 O\n0.271967 0.250000 0.389476 O\n0.771967 0.750000 0.110524 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Na",
"Y",
"Ge",
"O"
],
"chemical_system": "Ge-Na-O-Y",
"density": 4.111224319052908,
"density_atomic": 0.06973256990710078,
"volume": 401.5340326235244,
"volume_molar": 8.636051658533201,
"formula_full": "Na4 Y4 Ge4 O16",
"formula_reduced": "NaYGeO4",
"formula_anonymous": "ABCD4",
"energy": -208.99877548,
"energy_per_atom": -7.464241981428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.00677548,
"band_gap": 3.647,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020223,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:11.773000Z",
"spacegroup": 62
},
{
"id": "mp-863672",
"created_at": "2022-09-04T14:45:55.689803Z",
"structure_string": "Er1 Mg1 Cd2\n1.0\n0.000000 3.593443 3.593443\n3.593443 0.000000 3.593443\n3.593443 3.593443 0.000000\nEr Mg Cd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Cd\n0.750000 0.750000 0.750000 Cd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Er",
"Mg",
"Cd"
],
"chemical_system": "Cd-Er-Mg",
"density": 7.450457464842123,
"density_atomic": 0.04310202897808988,
"volume": 92.80305579195183,
"volume_molar": 13.971826623431681,
"formula_full": "Er1 Mg1 Cd2",
"formula_reduced": "ErMgCd2",
"formula_anonymous": "ABC2",
"energy": -9.16391376,
"energy_per_atom": -2.29097844,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.16391376,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004097,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.238000Z",
"spacegroup": 225
},
{
"id": "mp-568861",
"created_at": "2022-09-04T14:45:37.004767Z",
"structure_string": "Cs2 Au2 N24\n1.0\n5.600864 5.259739 0.000000\n-5.600864 5.259739 0.000000\n0.000000 0.190082 8.882216\nCs Au N\n2 2 24\ndirect\n0.084428 0.915572 0.250000 Cs\n0.915572 0.084428 0.750000 Cs\n0.493353 0.506647 0.250000 Au\n0.506647 0.493353 0.750000 Au\n0.103369 0.300650 0.033320 N\n0.300650 0.103369 0.533320 N\n0.607828 0.179578 0.137827 N\n0.392172 0.820422 0.862173 N\n0.239686 0.530000 0.174090 N\n0.745664 0.521048 0.326547 N\n0.093731 0.719491 0.600531 N\n0.896631 0.699350 0.966680 N\n0.470000 0.760314 0.325910 N\n0.174423 0.410071 0.102265 N\n0.820422 0.392172 0.362173 N\n0.179578 0.607828 0.637827 N\n0.589929 0.825577 0.397735 N\n0.825577 0.589929 0.897735 N\n0.699350 0.896631 0.466680 N\n0.906269 0.280509 0.399469 N\n0.280509 0.906269 0.899469 N\n0.478952 0.254336 0.173453 N\n0.760314 0.470000 0.825910 N\n0.530000 0.239686 0.674090 N\n0.410071 0.174423 0.602265 N\n0.719491 0.093731 0.100531 N\n0.521048 0.745664 0.826547 N\n0.254336 0.478952 0.673453 N\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Cs",
"Au",
"N"
],
"chemical_system": "Au-Cs-N",
"density": 3.160067752217826,
"density_atomic": 0.05350415186664405,
"volume": 523.3238734404828,
"volume_molar": 11.255464389025047,
"formula_full": "Cs2 Au2 N24",
"formula_reduced": "CsAuN12",
"formula_anonymous": "ABC12",
"energy": -204.01453684,
"energy_per_atom": -7.286233458571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.35053684,
"band_gap": 1.4864000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005867,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.813000Z",
"spacegroup": 15
},
{
"id": "mp-1217422",
"created_at": "2022-09-04T14:45:37.010456Z",
"structure_string": "Tc1 Rh1\n1.0\n1.372489 -2.377221 0.000000\n1.372489 2.377221 0.000000\n0.000000 0.000000 4.363872\nTc Rh\n1 1\ndirect\n0.000000 0.000000 0.000000 Tc\n0.333333 0.666667 0.500000 Rh\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Tc",
"Rh"
],
"chemical_system": "Rh-Tc",
"density": 11.715490979565372,
"density_atomic": 0.07023434975730812,
"volume": 28.476094772869928,
"volume_molar": 8.574352550866147,
"formula_full": "Tc1 Rh1",
"formula_reduced": "TcRh",
"formula_anonymous": "AB",
"energy": -17.93582711,
"energy_per_atom": -8.967913555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.93582711,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.21e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.359000Z",
"spacegroup": 187
},
{
"id": "mp-1212843",
"created_at": "2022-09-04T14:45:37.014846Z",
"structure_string": "Dy4 F12\n1.0\n0.000000 0.000000 4.785868\n6.235101 0.000000 0.000000\n0.000000 6.905620 0.000000\nDy F\n4 12\ndirect\n0.460212 0.365672 0.250000 Dy\n0.539788 0.634328 0.750000 Dy\n0.960212 0.134328 0.750000 Dy\n0.039788 0.865672 0.250000 Dy\n0.632954 0.038330 0.250000 F\n0.367046 0.961670 0.750000 F\n0.132954 0.461670 0.750000 F\n0.867046 0.538330 0.250000 F\n0.152010 0.160989 0.063232 F\n0.847990 0.839011 0.936768 F\n0.652010 0.339011 0.936768 F\n0.847990 0.839011 0.563232 F\n0.347990 0.660989 0.063232 F\n0.152010 0.160989 0.436768 F\n0.347990 0.660989 0.436768 F\n0.652010 0.339011 0.563232 F\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Dy",
"F"
],
"chemical_system": "Dy-F",
"density": 7.075013123508409,
"density_atomic": 0.07764492901869485,
"volume": 206.06625831479118,
"volume_molar": 7.756000084113706,
"formula_full": "Dy4 F12",
"formula_reduced": "DyF3",
"formula_anonymous": "AB3",
"energy": -112.85260419,
"energy_per_atom": -7.053287761875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.30860419,
"band_gap": 7.7755,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004327,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.858000Z",
"spacegroup": 62
},
{
"id": "mp-1368992",
"created_at": "2022-09-04T14:45:37.016787Z",
"structure_string": "Mn4 Al4 O12\n1.0\n4.874014 0.000000 0.000000\n0.000000 4.959942 0.000000\n0.000000 0.000000 8.303278\nMn Al O\n4 4 12\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.483595 0.008014 0.250000 Al\n0.983595 0.491986 0.750000 Al\n0.016405 0.508014 0.250000 Al\n0.516405 0.991986 0.750000 Al\n0.160701 0.326622 0.914886 O\n0.660701 0.173378 0.085114 O\n0.339299 0.826622 0.585114 O\n0.839299 0.673378 0.414886 O\n0.839299 0.673378 0.085114 O\n0.339299 0.826622 0.914886 O\n0.660701 0.173378 0.414886 O\n0.160701 0.326622 0.585114 O\n0.649439 0.332786 0.750000 O\n0.149439 0.167214 0.250000 O\n0.850561 0.832786 0.750000 O\n0.350561 0.667214 0.250000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Mn-O",
"density": 4.298973249194269,
"density_atomic": 0.09963617497808488,
"volume": 200.7303070837377,
"volume_molar": 6.0441308202814685,
"formula_full": "Mn4 Al4 O12",
"formula_reduced": "MnAlO3",
"formula_anonymous": "ABC3",
"energy": -162.45350636,
"energy_per_atom": -8.122675318,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.53750636,
"band_gap": 0.5506000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000772,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.871000Z",
"spacegroup": 62
},
{
"id": "mp-27477",
"created_at": "2022-09-04T14:45:37.019366Z",
"structure_string": "Tc6 O6 F24\n1.0\n4.653472 -8.060050 0.000000\n4.653472 8.060050 0.000000\n0.000000 0.000000 8.289037\nTc O F\n6 6 24\ndirect\n0.933750 0.603886 0.750000 Tc\n0.329864 0.933750 0.250000 Tc\n0.603886 0.670136 0.250000 Tc\n0.396114 0.329864 0.750000 Tc\n0.670136 0.066250 0.750000 Tc\n0.066250 0.396114 0.250000 Tc\n0.862678 0.317390 0.250000 O\n0.137322 0.682610 0.750000 O\n0.454712 0.137322 0.250000 O\n0.682610 0.545288 0.250000 O\n0.317390 0.454712 0.750000 O\n0.545288 0.862678 0.750000 O\n0.122282 0.421168 0.469719 F\n0.877718 0.578832 0.969719 F\n0.298886 0.877718 0.469719 F\n0.578832 0.701114 0.469719 F\n0.421168 0.298886 0.969719 F\n0.701114 0.122282 0.969719 F\n0.093988 0.211658 0.250000 F\n0.882331 0.093988 0.750000 F\n0.211658 0.117669 0.750000 F\n0.788342 0.882331 0.250000 F\n0.117669 0.906012 0.250000 F\n0.906012 0.788342 0.750000 F\n0.369028 0.515852 0.250000 F\n0.853176 0.369028 0.750000 F\n0.515852 0.146824 0.750000 F\n0.484148 0.853176 0.250000 F\n0.146824 0.630972 0.250000 F\n0.630972 0.484148 0.750000 F\n0.122282 0.421168 0.030281 F\n0.701114 0.122282 0.530281 F\n0.421168 0.298886 0.530281 F\n0.578832 0.701114 0.030281 F\n0.298886 0.877718 0.030281 F\n0.877718 0.578832 0.530281 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Tc",
"O",
"F"
],
"chemical_system": "F-O-Tc",
"density": 3.044311319756699,
"density_atomic": 0.057896670054295156,
"volume": 621.7974188539584,
"volume_molar": 10.401532168175597,
"formula_full": "Tc6 O6 F24",
"formula_reduced": "TcOF4",
"formula_anonymous": "ABC4",
"energy": -221.22354164,
"energy_per_atom": -6.145098378888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.01354164,
"band_gap": 0.9929,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0010106,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:06.290000Z",
"spacegroup": 176
},
{
"id": "mp-1094369",
"created_at": "2022-09-04T14:45:37.020436Z",
"structure_string": "Mg4 Ti2\n1.0\n1.480064 5.773297 0.000000\n-1.480064 5.773297 0.000000\n0.000000 1.639419 7.150860\nMg Ti\n4 2\ndirect\n0.141732 0.141732 0.976868 Mg\n0.529428 0.529428 0.688014 Mg\n0.470572 0.470572 0.311986 Mg\n0.858268 0.858268 0.023132 Mg\n0.798536 0.798536 0.619168 Ti\n0.201464 0.201464 0.380832 Ti\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Ti"
],
"chemical_system": "Mg-Ti",
"density": 2.6218643432564677,
"density_atomic": 0.04909741016254183,
"volume": 122.20603856978214,
"volume_molar": 12.265699433153618,
"formula_full": "Mg4 Ti2",
"formula_reduced": "Mg2Ti",
"formula_anonymous": "AB2",
"energy": -21.38189745,
"energy_per_atom": -3.563649575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.38189745,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.013699,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.190000Z",
"spacegroup": 12
}
]
}