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=-band_gap&page=12176",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=12174",
"results": [
{
"id": "mp-727831",
"created_at": "2022-09-04T14:40:13.617294Z",
"structure_string": "K4 Sb8 S14 O2\n1.0\n7.327004 0.000000 0.000000\n2.068653 9.416375 0.000000\n0.743483 2.036474 11.431609\nK Sb S O\n4 8 14 2\ndirect\n0.415350 0.298752 0.561036 K\n0.584650 0.701248 0.438964 K\n0.710111 0.346096 0.892768 K\n0.289889 0.653904 0.107232 K\n0.258581 0.127707 0.953681 Sb\n0.741419 0.872293 0.046319 Sb\n0.140436 0.561329 0.813302 Sb\n0.859564 0.438671 0.186698 Sb\n0.497782 0.817743 0.767917 Sb\n0.502218 0.182257 0.232083 Sb\n0.956407 0.951516 0.654505 Sb\n0.043593 0.048484 0.345495 Sb\n0.953862 0.695004 0.640239 S\n0.046138 0.304996 0.359761 S\n0.446738 0.574336 0.712838 S\n0.553262 0.425664 0.287162 S\n0.181331 0.868205 0.855243 S\n0.818669 0.131795 0.144757 S\n0.666844 0.673573 0.947726 S\n0.333156 0.326427 0.052274 S\n0.111615 0.322815 0.773550 S\n0.888385 0.677185 0.226450 S\n0.558218 0.073830 0.848622 S\n0.441782 0.926170 0.151378 S\n0.238034 0.987722 0.540304 S\n0.761966 0.012278 0.459696 S\n0.736745 0.414459 0.535939 O\n0.263255 0.585541 0.464061 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"Sb",
"S",
"O"
],
"chemical_system": "K-O-S-Sb",
"density": 3.392579781717665,
"density_atomic": 0.035500992550409415,
"volume": 788.7103426824355,
"volume_molar": 16.963302508933793,
"formula_full": "K4 Sb8 S14 O2",
"formula_reduced": "K2Sb4S7O",
"formula_anonymous": "AB2C4D7",
"energy": -123.65730012000002,
"energy_per_atom": -4.416332147142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.24130012,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.248000Z",
"spacegroup": 2
},
{
"id": "mp-1036333",
"created_at": "2022-09-04T14:41:11.790665Z",
"structure_string": "Mg14 Mn1 Cu1 O16\n1.0\n4.268341 0.000000 0.000000\n0.000000 8.571438 0.000000\n0.000000 0.000000 8.584401\nMg Mn Cu O\n14 1 1 16\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.745432 0.000000 Mg\n0.500000 0.254568 0.000000 Mg\n0.500000 0.748779 0.500000 Mg\n0.500000 0.251221 0.500000 Mg\n0.500000 0.000000 0.747162 Mg\n0.500000 0.500000 0.751642 Mg\n0.500000 0.000000 0.252838 Mg\n0.500000 0.500000 0.248358 Mg\n0.000000 0.747759 0.749532 Mg\n0.000000 0.252241 0.749532 Mg\n0.000000 0.747759 0.250468 Mg\n0.000000 0.252241 0.250468 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.743719 O\n0.000000 0.500000 0.744465 O\n0.000000 0.000000 0.256281 O\n0.000000 0.500000 0.255535 O\n0.500000 0.750084 0.751239 O\n0.500000 0.249916 0.751239 O\n0.500000 0.750084 0.248761 O\n0.500000 0.249916 0.248761 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.757369 0.000000 O\n0.000000 0.242631 0.000000 O\n0.000000 0.749813 0.500000 O\n0.000000 0.250187 0.500000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-Mg-Mn-O",
"density": 3.779001753636288,
"density_atomic": 0.10188897320042445,
"volume": 314.0673518914871,
"volume_molar": 5.910493128784335,
"formula_full": "Mg14 Mn1 Cu1 O16",
"formula_reduced": "Mg14MnCuO16",
"formula_anonymous": "ABC14D16",
"energy": -205.65993011,
"energy_per_atom": -6.4268728159375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.99993011,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.728434,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.635000Z",
"spacegroup": 47
},
{
"id": "mp-755560",
"created_at": "2022-09-04T14:40:07.568655Z",
"structure_string": "Li2 Mn1 V3 O8\n1.0\n5.181323 -2.953207 0.000000\n5.181323 2.953207 0.000000\n3.498079 0.000000 4.830216\nLi Mn V O\n2 1 3 8\ndirect\n0.872350 0.872350 0.872350 Li\n0.127650 0.127650 0.127650 Li\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.736466 0.736466 0.736466 O\n0.286075 0.732937 0.732937 O\n0.732937 0.732937 0.286075 O\n0.732937 0.286075 0.732937 O\n0.267063 0.713925 0.267063 O\n0.267063 0.267063 0.713925 O\n0.713925 0.267063 0.267063 O\n0.263534 0.263534 0.263534 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Mn",
"V",
"O"
],
"chemical_system": "Li-Mn-O-V",
"density": 3.927704339443821,
"density_atomic": 0.09471023886473366,
"volume": 147.8192872049977,
"volume_molar": 6.358489675652593,
"formula_full": "Li2 Mn1 V3 O8",
"formula_reduced": "Li2MnV3O8",
"formula_anonymous": "AB2C3D8",
"energy": -113.08479482,
"energy_per_atom": -8.077485344285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.82079482,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999984,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.273000Z",
"spacegroup": 166
},
{
"id": "mp-754631",
"created_at": "2022-09-04T14:41:13.081700Z",
"structure_string": "Na1 Cu2 O3\n1.0\n1.875358 -5.807173 0.000000\n1.875358 5.807173 0.000000\n0.000000 0.000000 3.449245\nNa Cu O\n1 2 3\ndirect\n0.000000 0.000000 0.500000 Na\n0.657839 0.342161 0.000000 Cu\n0.342161 0.657839 0.000000 Cu\n0.820654 0.179346 0.000000 O\n0.500000 0.500000 0.000000 O\n0.179346 0.820654 0.000000 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Na",
"Cu",
"O"
],
"chemical_system": "Cu-Na-O",
"density": 4.378109997287469,
"density_atomic": 0.07986348575691703,
"volume": 75.12820086844677,
"volume_molar": 7.540543344589011,
"formula_full": "Na1 Cu2 O3",
"formula_reduced": "NaCu2O3",
"formula_anonymous": "AB2C3",
"energy": -31.22600981,
"energy_per_atom": -5.204334968333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.16500981,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000218,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.865000Z",
"spacegroup": 65
},
{
"id": "mp-1104898",
"created_at": "2022-09-04T14:40:05.248946Z",
"structure_string": "Y10 Ru4\n1.0\n0.000000 6.358566 0.000000\n0.003810 0.000000 7.313973\n7.856221 -3.179283 -0.983271\nY Ru\n10 4\ndirect\n0.978558 0.915374 0.187075 Y\n0.791483 0.584626 0.812925 Y\n0.021442 0.084626 0.812925 Y\n0.208517 0.415374 0.187075 Y\n0.641082 0.814841 0.434843 Y\n0.206239 0.685159 0.565157 Y\n0.358918 0.185159 0.565157 Y\n0.793761 0.314841 0.434843 Y\n0.420339 0.750000 0.000000 Y\n0.579661 0.250000 0.000000 Y\n0.822734 0.575938 0.219812 Ru\n0.602922 0.924062 0.780188 Ru\n0.177266 0.424062 0.780188 Ru\n0.397078 0.075938 0.219812 Ru\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Y",
"Ru"
],
"chemical_system": "Ru-Y",
"density": 5.877691139951522,
"density_atomic": 0.03831541144190417,
"volume": 365.3882203830052,
"volume_molar": 15.717280679945416,
"formula_full": "Y10 Ru4",
"formula_reduced": "Y5Ru2",
"formula_anonymous": "A2B5",
"energy": -106.43102239,
"energy_per_atom": -7.602215885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.43102239,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017349,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.322000Z",
"spacegroup": 15
},
{
"id": "mp-641575",
"created_at": "2022-09-04T14:41:11.798668Z",
"structure_string": "Cr21 W2 C6\n1.0\n0.000000 5.324791 5.324791\n5.324791 0.000000 5.324791\n5.324791 5.324791 0.000000\nCr W C\n21 2 6\ndirect\n0.000000 0.000000 0.000000 Cr\n0.615219 0.615219 0.154343 Cr\n0.615219 0.154342 0.615219 Cr\n0.154343 0.615219 0.615219 Cr\n0.615219 0.615219 0.615219 Cr\n0.384781 0.384781 0.845657 Cr\n0.384781 0.845657 0.384781 Cr\n0.845657 0.384781 0.384781 Cr\n0.384781 0.384781 0.384781 Cr\n0.000000 0.000000 0.337600 Cr\n0.662400 0.000000 0.337600 Cr\n0.000000 0.662400 0.337600 Cr\n0.662400 0.337600 0.000000 Cr\n0.000000 0.337600 0.000000 Cr\n0.000000 0.337600 0.662400 Cr\n0.337600 0.662400 0.000000 Cr\n0.337600 0.000000 0.662400 Cr\n0.337600 0.000000 0.000000 Cr\n0.000000 0.000000 0.662400 Cr\n0.000000 0.662400 0.000000 Cr\n0.662400 0.000000 0.000000 Cr\n0.750000 0.750000 0.750000 W\n0.250000 0.250000 0.250000 W\n0.724789 0.724789 0.275211 C\n0.275211 0.724789 0.275211 C\n0.724789 0.275211 0.275211 C\n0.275211 0.275211 0.724789 C\n0.724789 0.275211 0.724789 C\n0.275211 0.724789 0.724789 C\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Cr",
"W",
"C"
],
"chemical_system": "C-Cr-W",
"density": 8.423147891241893,
"density_atomic": 0.09604180278940588,
"volume": 301.95184969183975,
"volume_molar": 6.270332902022833,
"formula_full": "Cr21 W2 C6",
"formula_reduced": "Cr21(WC3)2",
"formula_anonymous": "A2B6C21",
"energy": -286.46285126,
"energy_per_atom": -9.878029353793103,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -286.46285126,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0049025,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.627000Z",
"spacegroup": 225
},
{
"id": "mp-11209",
"created_at": "2022-09-04T14:39:59.078599Z",
"structure_string": "Al2 As2\n1.0\n1.892451 -3.277820 0.000000\n1.892451 3.277820 0.000000\n0.000000 0.000000 5.995501\nAl As\n2 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.333333 0.666667 0.250000 As\n0.666667 0.333333 0.750000 As\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Al",
"As"
],
"chemical_system": "Al-As",
"density": 4.549895623815901,
"density_atomic": 0.05377677719417419,
"volume": 74.3815492244361,
"volume_molar": 11.198403984410577,
"formula_full": "Al2 As2",
"formula_reduced": "AlAs",
"formula_anonymous": "AB",
"energy": -17.7567671,
"energy_per_atom": -4.439191775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.7567671,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005556,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.016000Z",
"spacegroup": 194
},
{
"id": "mp-7241",
"created_at": "2022-09-04T14:41:11.852427Z",
"structure_string": "Ho4 In2 Pd4\n1.0\n7.720974 0.000000 0.000000\n0.000000 7.720974 0.000000\n0.000000 0.000000 3.703238\nHo In Pd\n4 2 4\ndirect\n0.326754 0.826754 0.500000 Ho\n0.826754 0.673246 0.500000 Ho\n0.173246 0.326754 0.500000 Ho\n0.673246 0.173246 0.500000 Ho\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.371980 0.128020 0.000000 Pd\n0.871980 0.371980 0.000000 Pd\n0.128020 0.628020 0.000000 Pd\n0.628020 0.871980 0.000000 Pd\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ho",
"In",
"Pd"
],
"chemical_system": "Ho-In-Pd",
"density": 9.891481841802333,
"density_atomic": 0.045297496050380484,
"volume": 220.76275449923028,
"volume_molar": 13.294643821596878,
"formula_full": "Ho4 In2 Pd4",
"formula_reduced": "Ho2InPd2",
"formula_anonymous": "AB2C2",
"energy": -53.3451813,
"energy_per_atom": -5.33451813,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.3451813,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010244,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.549000Z",
"spacegroup": 127
},
{
"id": "mp-1245431",
"created_at": "2022-09-04T14:39:59.045206Z",
"structure_string": "Mn2 Ni10 N8\n1.0\n8.512302 0.000000 0.000000\n0.000000 5.814234 0.000000\n0.000000 0.000000 4.207766\nMn Ni N\n2 10 8\ndirect\n0.750000 0.250000 0.738019 Mn\n0.250000 0.750000 0.261981 Mn\n0.592280 0.536578 0.297135 Ni\n0.907720 0.536578 0.297135 Ni\n0.592280 0.963422 0.297135 Ni\n0.907720 0.963422 0.297135 Ni\n0.407720 0.463422 0.702865 Ni\n0.092280 0.463422 0.702865 Ni\n0.407720 0.036578 0.702865 Ni\n0.092280 0.036578 0.702865 Ni\n0.750000 0.750000 0.818809 Ni\n0.250000 0.250000 0.181191 Ni\n0.750000 0.025847 0.017291 N\n0.750000 0.474153 0.017291 N\n0.250000 0.974153 0.982709 N\n0.250000 0.525847 0.982709 N\n0.439808 0.750000 0.475234 N\n0.060192 0.750000 0.475234 N\n0.560192 0.250000 0.524766 N\n0.939808 0.250000 0.524766 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Mn",
"Ni",
"N"
],
"chemical_system": "Mn-N-Ni",
"density": 6.4496081281884825,
"density_atomic": 0.09603706653766002,
"volume": 208.2529248449836,
"volume_molar": 6.270642135490962,
"formula_full": "Mn2 Ni10 N8",
"formula_reduced": "MnNi5N4",
"formula_anonymous": "AB4C5",
"energy": -143.39900649,
"energy_per_atom": -7.1699503245,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.51100649,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2003165,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.778000Z",
"spacegroup": 59
},
{
"id": "mp-571554",
"created_at": "2022-09-04T14:39:59.033058Z",
"structure_string": "Pr2 Al2 Si4\n1.0\n2.095589 -3.629667 0.000000\n2.095589 3.629667 0.000000\n0.000000 0.000000 11.163151\nPr Al Si\n2 2 4\ndirect\n0.000000 0.000000 0.181285 Pr\n0.000000 0.000000 0.818715 Pr\n0.666667 0.333333 0.414903 Al\n0.333333 0.666667 0.585097 Al\n0.666667 0.333333 0.644579 Si\n0.333333 0.666667 0.994367 Si\n0.666667 0.333333 0.005633 Si\n0.333333 0.666667 0.355421 Si\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Pr",
"Al",
"Si"
],
"chemical_system": "Al-Pr-Si",
"density": 4.381815651018626,
"density_atomic": 0.047108610965302576,
"volume": 169.82033297250746,
"volume_molar": 12.783524363381364,
"formula_full": "Pr2 Al2 Si4",
"formula_reduced": "PrAlSi2",
"formula_anonymous": "ABC2",
"energy": -42.30310044,
"energy_per_atom": -5.287887555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.58710044,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.005587,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.206000Z",
"spacegroup": 164
},
{
"id": "mp-1095824",
"created_at": "2022-09-04T14:40:13.775799Z",
"structure_string": "Hf2 Mn1 Ni1\n1.0\n-4.628985 5.254966 7.369453\n4.628985 -5.254966 7.369453\n4.628985 5.254966 -7.369453\nHf Mn Ni\n2 1 1\ndirect\n0.000000 0.248167 0.248167 Hf\n0.000000 0.751833 0.751833 Hf\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Ni\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Hf",
"Mn",
"Ni"
],
"chemical_system": "Hf-Mn-Ni",
"density": 1.089834755122114,
"density_atomic": 0.005578392427539522,
"volume": 717.0524576673233,
"volume_molar": 107.95477080941407,
"formula_full": "Hf2 Mn1 Ni1",
"formula_reduced": "Hf2MnNi",
"formula_anonymous": "ABC2",
"energy": -21.5621616,
"energy_per_atom": -5.3905404,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.5621616,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.5948923,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.197000Z",
"spacegroup": 71
},
{
"id": "mp-981214",
"created_at": "2022-09-04T14:41:11.802567Z",
"structure_string": "Sr1 Mg5\n1.0\n3.095084 -5.360843 0.000000\n3.095084 5.360843 0.000000\n0.000000 0.000000 5.059663\nSr Mg\n1 5\ndirect\n0.000000 0.000000 0.500000 Sr\n0.500000 0.000000 0.000000 Mg\n0.666667 0.333333 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.333333 0.666667 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Sr",
"Mg"
],
"chemical_system": "Mg-Sr",
"density": 2.068423522679906,
"density_atomic": 0.035735028642840394,
"volume": 167.90248190278464,
"volume_molar": 16.852206332865364,
"formula_full": "Sr1 Mg5",
"formula_reduced": "SrMg5",
"formula_anonymous": "AB5",
"energy": -9.93021406,
"energy_per_atom": -1.6550356766666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.93021406,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014328,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.743000Z",
"spacegroup": 191
}
]
}