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=109",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=107",
"results": [
{
"id": "mp-764903",
"created_at": "2022-09-04T14:39:07.577839Z",
"structure_string": "Li12 Fe2 O10 F2\n1.0\n-5.530552 0.000000 0.000000\n2.732952 4.911446 0.000000\n-0.024176 -0.278587 -10.543193\nLi Fe O F\n12 2 10 2\ndirect\n0.978572 0.319768 0.237556 Li\n0.656679 0.330295 0.070957 Li\n0.684732 0.325453 0.567644 Li\n0.739340 0.716567 0.235979 Li\n0.336700 0.975970 0.257744 Li\n0.384559 0.381317 0.364223 Li\n0.634596 0.961839 0.747672 Li\n0.336758 0.324960 0.740726 Li\n0.347054 0.665520 0.067681 Li\n0.325334 0.658038 0.574531 Li\n0.994117 0.379208 0.862699 Li\n0.989934 0.723335 0.743396 Li\n0.008644 0.001504 0.999199 Fe\n0.999269 0.998276 0.499213 Fe\n0.985902 0.028777 0.828679 O\n0.027959 0.038840 0.329415 O\n0.682588 0.973193 0.554568 O\n0.994684 0.700657 0.561584 O\n0.650557 0.340256 0.266063 O\n0.714622 0.693599 0.048586 O\n0.320450 0.302391 0.544239 O\n0.287562 0.643672 0.765040 O\n0.008021 0.317147 0.043611 O\n0.296826 0.994324 0.073440 O\n0.680960 0.333931 0.766328 F\n0.347661 0.644541 0.266896 F\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 2.2785658582813784,
"density_atomic": 0.09078693153316089,
"volume": 286.3848305138854,
"volume_molar": 6.63326831108985,
"formula_full": "Li12 Fe2 O10 F2",
"formula_reduced": "Li6FeO5F",
"formula_anonymous": "ABC5D6",
"energy": -145.00107403,
"energy_per_atom": -5.576964385769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.69507403,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9990952,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.973000Z",
"spacegroup": 1
},
{
"id": "mp-8591",
"created_at": "2022-09-04T14:39:09.892311Z",
"structure_string": "U3 Se6\n1.0\n3.846067 -6.661584 0.000000\n3.846067 6.661584 0.000000\n0.000000 0.000000 4.080092\nU Se\n3 6\ndirect\n0.000000 0.000000 0.000000 U\n0.666667 0.333333 0.500000 U\n0.333333 0.666667 0.500000 U\n0.000000 0.594108 0.000000 Se\n0.405892 0.405892 0.000000 Se\n0.594108 0.000000 0.000000 Se\n0.259200 0.000000 0.500000 Se\n0.740800 0.740800 0.500000 Se\n0.000000 0.259200 0.500000 Se\n",
"nsites": 9,
"nelements": 2,
"elements": [
"U",
"Se"
],
"chemical_system": "Se-U",
"density": 9.434419827901658,
"density_atomic": 0.0430475266712008,
"volume": 209.07124510874826,
"volume_molar": 13.98951629903715,
"formula_full": "U3 Se6",
"formula_reduced": "USe2",
"formula_anonymous": "AB2",
"energy": -67.62729929,
"energy_per_atom": -7.5141443655555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.79529929,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9998009,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.147000Z",
"spacegroup": 189
},
{
"id": "mp-867820",
"created_at": "2022-09-04T14:39:09.894488Z",
"structure_string": "Li1 Al1 Pd2\n1.0\n0.000000 3.022749 3.022749\n3.022749 0.000000 3.022749\n3.022749 3.022749 0.000000\nLi Al Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Al\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Al",
"Pd"
],
"chemical_system": "Al-Li-Pd",
"density": 7.418089567069341,
"density_atomic": 0.07241420000307451,
"volume": 55.23778485200652,
"volume_molar": 8.316242891234477,
"formula_full": "Li1 Al1 Pd2",
"formula_reduced": "LiAlPd2",
"formula_anonymous": "ABC2",
"energy": -19.27569667,
"energy_per_atom": -4.8189241675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.27569667,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000427,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.881000Z",
"spacegroup": 225
},
{
"id": "mp-362",
"created_at": "2022-09-04T14:39:07.598147Z",
"structure_string": "Ni3 S2\n1.0\n2.886657 -2.854825 0.000000\n2.886657 2.854825 0.000000\n0.063312 0.000000 4.059410\nNi S\n3 2\ndirect\n0.756090 0.243910 0.500000 Ni\n0.243910 0.500000 0.756090 Ni\n0.500000 0.756090 0.243910 Ni\n0.254626 0.254626 0.254626 S\n0.745374 0.745374 0.745374 S\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Ni",
"S"
],
"chemical_system": "Ni-S",
"density": 5.961738946574398,
"density_atomic": 0.074731279360852,
"volume": 66.90638836593037,
"volume_molar": 8.058393769657181,
"formula_full": "Ni3 S2",
"formula_reduced": "Ni3S2",
"formula_anonymous": "A2B3",
"energy": -28.47239639,
"energy_per_atom": -5.694479278,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.46639639,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001056,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.956000Z",
"spacegroup": 155
},
{
"id": "mp-1215707",
"created_at": "2022-09-04T14:39:06.669434Z",
"structure_string": "Zr10 Cr1 Sb5\n1.0\n0.000000 0.000000 5.583447\n-5.616245 5.616245 2.791724\n-5.616245 -5.616245 -2.791724\nZr Cr Sb\n10 1 5\ndirect\n0.411308 0.863548 0.709816 Zr\n0.565040 0.136452 0.290184 Zr\n0.934960 0.290184 0.136452 Zr\n0.088692 0.709816 0.863548 Zr\n0.701492 0.709816 0.136452 Zr\n0.274856 0.290184 0.863548 Zr\n0.798508 0.136452 0.709816 Zr\n0.225144 0.863548 0.290184 Zr\n0.250000 0.500000 0.500000 Zr\n0.750000 0.500000 0.500000 Zr\n0.250000 0.000000 0.000000 Cr\n0.336794 0.500000 0.173588 Sb\n0.663206 0.500000 0.826412 Sb\n0.836794 0.826412 0.500000 Sb\n0.163206 0.173588 0.500000 Sb\n0.750000 0.000000 0.000000 Sb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Zr",
"Cr",
"Sb"
],
"chemical_system": "Cr-Sb-Zr",
"density": 7.415890410542888,
"density_atomic": 0.04542505889440868,
"volume": 352.22849214554174,
"volume_molar": 13.257309746143793,
"formula_full": "Zr10 Cr1 Sb5",
"formula_reduced": "Zr10CrSb5",
"formula_anonymous": "AB5C10",
"energy": -126.09100419,
"energy_per_atom": -7.880687761875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.13100419,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1453236,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.614000Z",
"spacegroup": 97
},
{
"id": "mp-1187728",
"created_at": "2022-09-04T14:40:25.857772Z",
"structure_string": "V2 I2\n1.0\n2.090576 -3.620983 0.000000\n2.090576 3.620983 0.000000\n0.000000 0.000000 8.460864\nV I\n2 2\ndirect\n0.666667 0.333333 0.852434 V\n0.333333 0.666667 0.352434 V\n0.666667 0.333333 0.522565 I\n0.333333 0.666667 0.022565 I\n",
"nsites": 4,
"nelements": 2,
"elements": [
"V",
"I"
],
"chemical_system": "I-V",
"density": 4.6109027819813235,
"density_atomic": 0.03122646590570816,
"volume": 128.0964682996293,
"volume_molar": 19.28537407398114,
"formula_full": "V2 I2",
"formula_reduced": "VI",
"formula_anonymous": "AB",
"energy": -19.8218194,
"energy_per_atom": -4.95545485,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.0638194,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0007384,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.754000Z",
"spacegroup": 186
},
{
"id": "mp-977343",
"created_at": "2022-09-04T14:39:09.907632Z",
"structure_string": "H6 Pt2\n1.0\n1.808727 -3.132807 0.000000\n1.808727 3.132807 0.000000\n0.000000 0.000000 5.233358\nH Pt\n6 2\ndirect\n0.160336 0.320672 0.250000 H\n0.679328 0.839664 0.250000 H\n0.160336 0.839664 0.250000 H\n0.839664 0.679328 0.750000 H\n0.320672 0.160336 0.750000 H\n0.839664 0.160336 0.750000 H\n0.333333 0.666667 0.750000 Pt\n0.666667 0.333333 0.250000 Pt\n",
"nsites": 8,
"nelements": 2,
"elements": [
"H",
"Pt"
],
"chemical_system": "H-Pt",
"density": 11.093372842055546,
"density_atomic": 0.13488786617531084,
"volume": 59.308522158713465,
"volume_molar": 4.464553358841895,
"formula_full": "H6 Pt2",
"formula_reduced": "H3Pt",
"formula_anonymous": "AB3",
"energy": -28.48299627,
"energy_per_atom": -3.56037453375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.48299627,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002751,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.302000Z",
"spacegroup": 194
},
{
"id": "mp-1247252",
"created_at": "2022-09-04T14:39:09.920178Z",
"structure_string": "Mg2 V1 W3 S8\n1.0\n6.086960 0.022271 3.507116\n2.057217 6.162569 3.500613\n0.005196 -0.009216 7.013640\nMg V W S\n2 1 3 8\ndirect\n0.858150 0.925707 0.856738 Mg\n0.102563 0.193851 0.102067 Mg\n0.527351 0.926730 0.523015 V\n0.465752 0.509258 0.466733 W\n0.466386 0.509611 0.058319 W\n0.054153 0.511476 0.467899 W\n0.760755 0.707000 0.766125 S\n0.281143 0.232433 0.705757 S\n0.235838 0.785237 0.240639 S\n0.708416 0.228978 0.280554 S\n0.727173 0.321750 0.725241 S\n0.267393 0.709530 0.762844 S\n0.281777 0.231586 0.279757 S\n0.763153 0.706848 0.264312 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mg",
"V",
"W",
"S"
],
"chemical_system": "Mg-S-V-W",
"density": 5.735018815303047,
"density_atomic": 0.05327498859400307,
"volume": 262.78748000662955,
"volume_molar": 11.30387996118292,
"formula_full": "Mg2 V1 W3 S8",
"formula_reduced": "Mg2VW3S8",
"formula_anonymous": "AB2C3D8",
"energy": -98.73844694,
"energy_per_atom": -7.0527462100000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.71444694,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9123857,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.966000Z",
"spacegroup": 160
},
{
"id": "mp-1214698",
"created_at": "2022-09-04T14:39:09.921586Z",
"structure_string": "Ba2 Ca1 Bi1 O6\n1.0\n0.000000 4.386787 4.386787\n4.386787 0.000000 4.386787\n4.386787 4.386787 0.000000\nBa Ca Bi O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Bi\n0.758931 0.241069 0.241069 O\n0.241069 0.758931 0.758931 O\n0.241069 0.758931 0.241069 O\n0.758931 0.241069 0.758931 O\n0.241069 0.241069 0.758931 O\n0.758931 0.758931 0.241069 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Ca",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Ca-O",
"density": 6.0949075393694905,
"density_atomic": 0.05922844912635187,
"volume": 168.83778230740148,
"volume_molar": 10.167648906614092,
"formula_full": "Ba2 Ca1 Bi1 O6",
"formula_reduced": "Ba2CaBiO6",
"formula_anonymous": "ABC2D6",
"energy": -63.84652957,
"energy_per_atom": -6.384652957,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.72452957,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0017748,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.189000Z",
"spacegroup": 225
},
{
"id": "mp-1219362",
"created_at": "2022-09-04T14:39:07.677640Z",
"structure_string": "Sm4 Cr3 Fe31 C4\n1.0\n4.313100 2.496599 4.141727\n-4.319223 2.492911 4.150292\n-0.012517 -9.943533 8.270816\nSm Cr Fe C\n4 3 31 4\ndirect\n0.665192 0.650681 0.324907 Sm\n0.663562 0.648475 0.824617 Sm\n0.337890 0.351334 0.175383 Sm\n0.340227 0.355036 0.677994 Sm\n0.912263 0.914445 0.957107 Cr\n0.085826 0.086261 0.043558 Cr\n0.093483 0.094719 0.546916 Cr\n0.999433 0.000852 0.249057 Fe\n0.999984 0.999957 0.749621 Fe\n0.999690 0.498329 0.500768 Fe\n0.000289 0.499781 0.999711 Fe\n0.499793 0.000377 0.999372 Fe\n0.498305 0.000270 0.500242 Fe\n0.855138 0.341918 0.170797 Fe\n0.855527 0.340249 0.671513 Fe\n0.340842 0.343765 0.428028 Fe\n0.338876 0.342685 0.928574 Fe\n0.340328 0.857493 0.170750 Fe\n0.339610 0.856346 0.672071 Fe\n0.143040 0.657395 0.329314 Fe\n0.143538 0.660045 0.828425 Fe\n0.660837 0.657915 0.071670 Fe\n0.661759 0.656387 0.571759 Fe\n0.660380 0.143887 0.328672 Fe\n0.661765 0.141985 0.828345 Fe\n0.285592 0.712497 0.498702 Fe\n0.288986 0.714408 0.997836 Fe\n0.712395 0.002443 0.142045 Fe\n0.711507 0.000436 0.641976 Fe\n0.000520 0.281002 0.358505 Fe\n0.999682 0.282222 0.858825 Fe\n0.285054 0.996557 0.356208 Fe\n0.286914 0.998524 0.857527 Fe\n0.001079 0.718050 0.140266 Fe\n0.001029 0.715972 0.641096 Fe\n0.711587 0.284620 0.002093 Fe\n0.710763 0.283073 0.501651 Fe\n0.907382 0.907778 0.453907 Fe\n0.499958 0.500567 0.999824 C\n0.500052 0.500449 0.500195 C\n0.500108 0.000366 0.250053 C\n0.499815 0.000451 0.750121 C\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Sm",
"Cr",
"Fe",
"C"
],
"chemical_system": "C-Cr-Fe-Sm",
"density": 7.888198456701895,
"density_atomic": 0.07865289568660909,
"volume": 533.9917829261897,
"volume_molar": 7.656604003487807,
"formula_full": "Sm4 Cr3 Fe31 C4",
"formula_reduced": "Sm4Cr3Fe31C4",
"formula_anonymous": "A3B4C4D31",
"energy": -348.17635445,
"energy_per_atom": -8.289913201190476,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -348.17635445,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 54.8172329,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.107000Z",
"spacegroup": 1
},
{
"id": "mp-21069",
"created_at": "2022-09-04T14:39:09.932810Z",
"structure_string": "Y4 Si4 Ru4\n1.0\n4.314972 0.000000 0.000000\n0.000000 7.010276 0.000000\n0.000000 0.000000 7.188806\nY Si Ru\n4 4 4\ndirect\n0.750000 0.010205 0.186728 Y\n0.250000 0.489795 0.686728 Y\n0.750000 0.510205 0.313272 Y\n0.250000 0.989795 0.813272 Y\n0.250000 0.303754 0.105749 Si\n0.250000 0.803754 0.394251 Si\n0.750000 0.696246 0.894251 Si\n0.750000 0.196246 0.605749 Si\n0.250000 0.653411 0.066551 Ru\n0.250000 0.153411 0.433449 Ru\n0.750000 0.846589 0.566551 Ru\n0.750000 0.346589 0.933449 Ru\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Y",
"Si",
"Ru"
],
"chemical_system": "Ru-Si-Y",
"density": 6.660670084765291,
"density_atomic": 0.055183772117671545,
"volume": 217.45523257112086,
"volume_molar": 10.912883496181887,
"formula_full": "Y4 Si4 Ru4",
"formula_reduced": "YSiRu",
"formula_anonymous": "ABC",
"energy": -94.58576774,
"energy_per_atom": -7.8821473116666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.58576774,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003372,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.457000Z",
"spacegroup": 62
},
{
"id": "mp-1094606",
"created_at": "2022-09-04T14:39:19.240198Z",
"structure_string": "Mg5 Ga1\n1.0\n2.716887 -4.705787 0.000000\n2.716887 4.705787 0.000000\n0.000000 0.000000 5.068372\nMg Ga\n5 1\ndirect\n0.671202 0.000000 0.500000 Mg\n0.000000 0.671202 0.500000 Mg\n0.328798 0.328798 0.500000 Mg\n0.333333 0.666667 0.000000 Mg\n0.666667 0.333333 0.000000 Mg\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Ga"
],
"chemical_system": "Ga-Mg",
"density": 2.450437779585261,
"density_atomic": 0.04629658214690024,
"volume": 129.59919980619404,
"volume_molar": 13.007743726937754,
"formula_full": "Mg5 Ga1",
"formula_reduced": "Mg5Ga",
"formula_anonymous": "AB5",
"energy": -11.21407936,
"energy_per_atom": -1.8690132266666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.21407936,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0117496,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.318000Z",
"spacegroup": 189
}
]
}