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=20",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=18",
"results": [
{
"id": "mp-1183168",
"created_at": "2022-09-04T14:41:20.140405Z",
"structure_string": "Ac1 V1 O3\n1.0\n4.007612 0.000000 0.000000\n0.000000 4.007612 0.000000\n0.000000 0.000000 4.007612\nAc V O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ac\n0.500000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ac",
"V",
"O"
],
"chemical_system": "Ac-O-V",
"density": 8.408709596178555,
"density_atomic": 0.07768067654177992,
"volume": 64.36607175158665,
"volume_molar": 7.752430885126291,
"formula_full": "Ac1 V1 O3",
"formula_reduced": "AcVO3",
"formula_anonymous": "ABC3",
"energy": -43.75430957,
"energy_per_atom": -8.750861914,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.99330957,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999694,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.814000Z",
"spacegroup": 221
},
{
"id": "mp-1359089",
"created_at": "2022-09-04T14:41:21.127414Z",
"structure_string": "Sb8 S20\n1.0\n7.822434 0.000000 0.000000\n0.000000 8.961680 0.000000\n0.000000 3.052032 13.376414\nSb S\n8 20\ndirect\n0.097878 0.461219 0.618487 Sb\n0.597878 0.038781 0.381513 Sb\n0.902122 0.538781 0.381513 Sb\n0.402122 0.961219 0.618487 Sb\n0.177757 0.589974 0.881110 Sb\n0.677757 0.910026 0.118890 Sb\n0.822243 0.410026 0.118890 Sb\n0.322243 0.089974 0.881110 Sb\n0.282793 0.645730 0.711245 S\n0.782793 0.854270 0.288755 S\n0.717207 0.354270 0.288755 S\n0.217207 0.145730 0.711245 S\n0.364738 0.929516 0.167359 S\n0.864738 0.570484 0.832641 S\n0.635262 0.070484 0.832641 S\n0.135262 0.429516 0.167359 S\n0.361206 0.088632 0.249548 S\n0.861206 0.411368 0.750452 S\n0.638794 0.911368 0.750452 S\n0.138794 0.588632 0.249548 S\n0.052678 0.694956 0.488851 S\n0.552678 0.805044 0.511149 S\n0.947322 0.305044 0.511149 S\n0.447322 0.194956 0.488851 S\n0.780811 0.173258 0.048429 S\n0.280811 0.326742 0.951571 S\n0.219189 0.826742 0.951571 S\n0.719189 0.673258 0.048429 S\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Sb",
"S"
],
"chemical_system": "S-Sb",
"density": 2.8605711712190534,
"density_atomic": 0.029859806552322496,
"volume": 937.7153850925454,
"volume_molar": 20.16805014944612,
"formula_full": "Sb8 S20",
"formula_reduced": "Sb2S5",
"formula_anonymous": "A2B5",
"energy": -124.53969366,
"energy_per_atom": -4.447846202142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.47969365999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002957,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.255000Z",
"spacegroup": 14
},
{
"id": "mp-1206613",
"created_at": "2022-09-04T14:41:20.148835Z",
"structure_string": "Bi2 Br2 O1\n1.0\n3.252109 0.000000 0.000000\n0.000000 3.252109 0.000000\n0.000000 0.000000 14.653858\nBi Br O\n2 2 1\ndirect\n0.500000 0.500000 0.143023 Bi\n0.500000 0.500000 0.856977 Bi\n0.500000 0.500000 0.646719 Br\n0.500000 0.500000 0.353281 Br\n0.500000 0.500000 0.000000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Bi",
"Br",
"O"
],
"chemical_system": "Bi-Br-O",
"density": 6.361856470634193,
"density_atomic": 0.03226174387102216,
"volume": 154.98232271600958,
"volume_molar": 18.666507254151107,
"formula_full": "Bi2 Br2 O1",
"formula_reduced": "Bi2Br2O",
"formula_anonymous": "AB2C2",
"energy": -18.72725813,
"energy_per_atom": -3.745451626,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.97225813,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002119,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.073000Z",
"spacegroup": 123
},
{
"id": "mp-1223273",
"created_at": "2022-09-04T14:41:20.152067Z",
"structure_string": "La1 Y2 C6\n1.0\n1.872369 3.691756 0.000000\n-1.872369 3.691756 0.000000\n0.000000 1.473935 9.811919\nLa Y C\n1 2 6\ndirect\n0.000000 0.000000 0.000000 La\n0.331216 0.331216 0.664046 Y\n0.668784 0.668784 0.335954 Y\n0.735058 0.735058 0.850655 C\n0.070053 0.070053 0.532300 C\n0.402314 0.402314 0.217993 C\n0.264942 0.264942 0.149345 C\n0.597686 0.597686 0.782007 C\n0.929947 0.929947 0.467700 C\n",
"nsites": 9,
"nelements": 3,
"elements": [
"La",
"Y",
"C"
],
"chemical_system": "C-La-Y",
"density": 4.759333759634599,
"density_atomic": 0.06634896124477335,
"volume": 135.64643411367615,
"volume_molar": 9.076465775829151,
"formula_full": "La1 Y2 C6",
"formula_reduced": "La(YC3)2",
"formula_anonymous": "AB2C6",
"energy": -74.80053499,
"energy_per_atom": -8.311170554444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.80053499,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0105046,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.333000Z",
"spacegroup": 12
},
{
"id": "mp-11844",
"created_at": "2022-09-04T14:41:20.168557Z",
"structure_string": "Ho12 Ga2 Co4\n1.0\n-4.605573 4.742831 4.900707\n4.605573 -4.742831 4.900707\n4.605573 4.742831 -4.900707\nHo Ga Co\n12 2 4\ndirect\n0.958393 0.261282 0.697111 Ho\n0.041607 0.738718 0.302889 Ho\n0.673553 0.861586 0.188033 Ho\n0.326447 0.514481 0.188033 Ho\n0.326447 0.138414 0.811967 Ho\n0.673553 0.485519 0.811967 Ho\n0.564171 0.261282 0.302889 Ho\n0.435829 0.738718 0.697111 Ho\n0.180740 0.780585 0.961325 Ho\n0.819260 0.780585 0.599846 Ho\n0.180740 0.219415 0.400154 Ho\n0.819260 0.219415 0.038675 Ho\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.115174 0.115174 0.000000 Co\n0.884826 0.884826 0.000000 Co\n0.663676 0.500000 0.163676 Co\n0.336324 0.500000 0.836324 Co\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ho",
"Ga",
"Co"
],
"chemical_system": "Co-Ga-Ho",
"density": 9.130166814961944,
"density_atomic": 0.04203707170444414,
"volume": 428.1934794734299,
"volume_molar": 14.325785588350922,
"formula_full": "Ho12 Ga2 Co4",
"formula_reduced": "Ho6GaCo2",
"formula_anonymous": "AB2C6",
"energy": -94.90292669,
"energy_per_atom": -5.272384816111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.90292669,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001357,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.611000Z",
"spacegroup": 71
},
{
"id": "mp-1112925",
"created_at": "2022-09-04T14:41:20.140158Z",
"structure_string": "Cs2 Ga1 Au1 I6\n1.0\n0.000000 5.882600 5.882600\n5.882600 0.000000 5.882600\n5.882600 5.882600 0.000000\nCs Ga Au I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Au\n0.752215 0.247785 0.247785 I\n0.247785 0.247785 0.752215 I\n0.247785 0.752215 0.752215 I\n0.247785 0.752215 0.247785 I\n0.752215 0.247785 0.752215 I\n0.752215 0.752215 0.247785 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Ga",
"Au",
"I"
],
"chemical_system": "Au-Cs-Ga-I",
"density": 5.277412234087994,
"density_atomic": 0.024561905069977765,
"volume": 407.13454316795196,
"volume_molar": 24.51821527215703,
"formula_full": "Cs2 Ga1 Au1 I6",
"formula_reduced": "Cs2GaAuI6",
"formula_anonymous": "ABC2D6",
"energy": -27.09825615,
"energy_per_atom": -2.709825615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.82425615,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007299,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.041000Z",
"spacegroup": 225
},
{
"id": "mp-542138",
"created_at": "2022-09-04T14:41:20.218287Z",
"structure_string": "Ca12 Si8 Ni12\n1.0\n3.941020 0.000000 0.000000\n0.000000 9.243042 0.000000\n0.000000 0.000000 18.050144\nCa Si Ni\n12 8 12\ndirect\n0.750000 0.392197 0.930615 Ca\n0.250000 0.607803 0.069385 Ca\n0.750000 0.892197 0.569385 Ca\n0.250000 0.107803 0.430615 Ca\n0.750000 0.357689 0.567355 Ca\n0.250000 0.642311 0.432645 Ca\n0.750000 0.857689 0.932645 Ca\n0.250000 0.142311 0.067355 Ca\n0.750000 0.374708 0.317719 Ca\n0.250000 0.625292 0.682281 Ca\n0.750000 0.874708 0.182281 Ca\n0.250000 0.125292 0.817719 Ca\n0.750000 0.376383 0.749693 Si\n0.250000 0.623617 0.250307 Si\n0.750000 0.876383 0.750307 Si\n0.250000 0.123617 0.249693 Si\n0.750000 0.874058 0.392792 Si\n0.250000 0.125942 0.607208 Si\n0.750000 0.374058 0.107208 Si\n0.250000 0.625942 0.892792 Si\n0.750000 0.055916 0.308419 Ni\n0.250000 0.944084 0.691581 Ni\n0.750000 0.555916 0.191581 Ni\n0.250000 0.444084 0.808419 Ni\n0.750000 0.191858 0.191267 Ni\n0.250000 0.808142 0.808733 Ni\n0.750000 0.691858 0.308733 Ni\n0.250000 0.308142 0.691267 Ni\n0.750000 0.626581 0.814545 Ni\n0.250000 0.373419 0.185455 Ni\n0.750000 0.126581 0.685455 Ni\n0.250000 0.873419 0.314545 Ni\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Ca",
"Si",
"Ni"
],
"chemical_system": "Ca-Ni-Si",
"density": 3.5607848973670215,
"density_atomic": 0.04866825132047937,
"volume": 657.5128370501891,
"volume_molar": 12.373858925697444,
"formula_full": "Ca12 Si8 Ni12",
"formula_reduced": "Ca3Si2Ni3",
"formula_anonymous": "A2B3C3",
"energy": -153.0889659,
"energy_per_atom": -4.784030184375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.0889659,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0463433,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.833000Z",
"spacegroup": 62
},
{
"id": "mp-1241",
"created_at": "2022-09-04T14:41:20.368300Z",
"structure_string": "Ba1 Ag2\n1.0\n2.466502 -4.272106 0.000000\n2.466502 4.272106 0.000000\n0.000000 0.000000 4.393210\nBa Ag\n1 2\ndirect\n0.000000 0.000000 0.500000 Ba\n0.333333 0.666667 0.000000 Ag\n0.666667 0.333333 0.000000 Ag\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ba",
"Ag"
],
"chemical_system": "Ag-Ba",
"density": 6.332370916498132,
"density_atomic": 0.032403043490370625,
"volume": 92.58389573471779,
"volume_molar": 18.58510840745447,
"formula_full": "Ba1 Ag2",
"formula_reduced": "BaAg2",
"formula_anonymous": "AB2",
"energy": -8.46942884,
"energy_per_atom": -2.823142946666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.46942884,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013887,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.164000Z",
"spacegroup": 191
},
{
"id": "mp-1319322",
"created_at": "2022-09-04T14:41:21.031777Z",
"structure_string": "Co6 Te2 O16\n1.0\n1.727431 -2.644946 -4.984706\n1.735999 -5.816180 0.006995\n-10.668379 -0.026624 -0.028665\nCo Te O\n6 2 16\ndirect\n0.500001 0.999999 0.499999 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.999999 0.499999 Co\n0.500001 0.000000 0.000000 Co\n0.999998 0.500001 0.499999 Co\n0.000001 0.500002 0.000001 Co\n0.999997 0.999998 0.000001 Te\n0.500001 0.500000 0.499999 Te\n0.137601 0.138768 0.419880 O\n0.627212 0.648200 0.917358 O\n0.372789 0.351800 0.082642 O\n0.862398 0.861230 0.580118 O\n0.646842 0.611159 0.401858 O\n0.141588 0.119017 0.899191 O\n0.137427 0.657070 0.395828 O\n0.637857 0.103611 0.895440 O\n0.636385 0.136445 0.401138 O\n0.141926 0.642554 0.903254 O\n0.858075 0.357448 0.096747 O\n0.363615 0.863555 0.598862 O\n0.362143 0.896390 0.104560 O\n0.862576 0.342928 0.604173 O\n0.858412 0.880985 0.100812 O\n0.353157 0.388841 0.598140 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Co",
"Te",
"O"
],
"chemical_system": "Co-O-Te",
"density": 4.634083093395005,
"density_atomic": 0.07744894710033576,
"volume": 309.88155292683064,
"volume_molar": 7.77562637771985,
"formula_full": "Co6 Te2 O16",
"formula_reduced": "Co3TeO8",
"formula_anonymous": "AB3C8",
"energy": -156.86786917,
"energy_per_atom": -6.536161215416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.04786917,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.488000Z",
"spacegroup": 15
},
{
"id": "mp-999576",
"created_at": "2022-09-04T14:41:21.458512Z",
"structure_string": "Mn2 Si1 Ru1\n1.0\n2.897557 2.897557 0.000000\n2.897557 0.000000 -2.897557\n0.000000 2.897557 -2.897557\nMn Si Ru\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.750000 0.750000 0.750000 Mn\n0.250000 0.250000 0.250000 Si\n0.500000 0.500000 0.500000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"Si",
"Ru"
],
"chemical_system": "Mn-Ru-Si",
"density": 8.157901138149718,
"density_atomic": 0.08221177623774231,
"volume": 48.65483003837173,
"volume_molar": 7.325155878623769,
"formula_full": "Mn2 Si1 Ru1",
"formula_reduced": "Mn2SiRu",
"formula_anonymous": "ABC2",
"energy": -34.59524593,
"energy_per_atom": -8.6488114825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.59524593,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0023558,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.677000Z",
"spacegroup": 216
},
{
"id": "mp-557058",
"created_at": "2022-09-04T14:41:20.335020Z",
"structure_string": "Zn12 S12\n1.0\n1.915997 -3.318604 0.000000\n1.915997 3.318604 0.000000\n0.000000 0.000000 38.848173\nZn S\n12 12\ndirect\n0.333333 0.666667 0.821568 Zn\n0.333333 0.666667 0.332902 Zn\n0.000000 0.000000 0.250434 Zn\n0.666667 0.333333 0.868251 Zn\n0.000000 0.000000 0.737150 Zn\n0.666667 0.333333 0.167861 Zn\n0.666667 0.333333 0.656872 Zn\n0.333333 0.666667 0.576519 Zn\n0.666667 0.333333 0.414786 Zn\n0.000000 0.000000 0.495941 Zn\n0.333333 0.666667 0.085410 Zn\n0.000000 0.000000 0.003059 Zn\n0.666667 0.333333 0.475711 S\n0.666667 0.333333 0.229373 S\n0.333333 0.666667 0.637044 S\n0.333333 0.666667 0.982983 S\n0.666667 0.333333 0.717357 S\n0.666667 0.333333 0.924744 S\n0.333333 0.666667 0.146903 S\n0.000000 0.000000 0.556603 S\n0.333333 0.666667 0.394153 S\n0.000000 0.000000 0.797595 S\n0.000000 0.000000 0.311928 S\n0.000000 0.000000 0.064856 S\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9315905280839827,
"density_atomic": 0.048580322094069386,
"volume": 494.0271897235915,
"volume_molar": 12.396255315761222,
"formula_full": "Zn12 S12",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -85.28300063,
"energy_per_atom": -3.5534583595833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.24700063,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0121809,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.079000Z",
"spacegroup": 156
},
{
"id": "mp-17631",
"created_at": "2022-09-04T14:41:20.878421Z",
"structure_string": "Fe4 Ni2 P4 O16\n1.0\n4.771695 0.000000 0.000000\n0.000000 6.107313 0.000000\n0.000000 0.051313 10.525859\nFe Ni P O\n4 2 4 16\ndirect\n0.521617 0.763126 0.782173 Fe\n0.021617 0.236874 0.717827 Fe\n0.478383 0.236874 0.217827 Fe\n0.978383 0.763126 0.282173 Fe\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.074426 0.736462 0.597852 P\n0.574426 0.263538 0.902148 P\n0.925574 0.263538 0.402148 P\n0.425574 0.736462 0.097852 P\n0.228320 0.528013 0.658494 O\n0.728320 0.471987 0.841506 O\n0.771680 0.471987 0.341506 O\n0.271680 0.528013 0.158494 O\n0.181812 0.928324 0.680139 O\n0.681812 0.071676 0.819861 O\n0.818188 0.071676 0.319861 O\n0.318188 0.928324 0.180139 O\n0.307062 0.742355 0.960552 O\n0.807062 0.257645 0.539448 O\n0.747408 0.718532 0.102554 O\n0.247408 0.281468 0.397446 O\n0.252592 0.281468 0.897446 O\n0.752592 0.718532 0.602554 O\n0.192938 0.742355 0.460552 O\n0.692938 0.257645 0.039448 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Fe",
"Ni",
"P",
"O"
],
"chemical_system": "Fe-Ni-O-P",
"density": 3.901166089598979,
"density_atomic": 0.08476038980223764,
"volume": 306.74705556053976,
"volume_molar": 7.104899793465813,
"formula_full": "Fe4 Ni2 P4 O16",
"formula_reduced": "Fe2Ni(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -204.53423752,
"energy_per_atom": -7.8667014430769235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.43623752,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9998854,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.471000Z",
"spacegroup": 14
}
]
}