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=12192",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=12190",
"results": [
{
"id": "mp-1205953",
"created_at": "2022-09-04T14:43:01.054020Z",
"structure_string": "Ho3 Bi3 Rh3\n1.0\n3.839026 -6.649389 0.000000\n3.839026 6.649389 0.000000\n0.000000 0.000000 3.974206\nHo Bi Rh\n3 3 3\ndirect\n0.600498 0.000000 0.000000 Ho\n0.000000 0.600498 0.000000 Ho\n0.399502 0.399502 0.000000 Ho\n0.265023 0.000000 0.500000 Bi\n0.000000 0.265023 0.500000 Bi\n0.734977 0.734977 0.500000 Bi\n0.333333 0.666667 0.500000 Rh\n0.666667 0.333333 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ho",
"Bi",
"Rh"
],
"chemical_system": "Bi-Ho-Rh",
"density": 11.70680025383858,
"density_atomic": 0.044356711901820126,
"volume": 202.9005220206752,
"volume_molar": 13.576616709844286,
"formula_full": "Ho3 Bi3 Rh3",
"formula_reduced": "HoBiRh",
"formula_anonymous": "ABC",
"energy": -54.15407652,
"energy_per_atom": -6.017119613333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.15407652,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024466,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.379000Z",
"spacegroup": 189
},
{
"id": "mp-1184913",
"created_at": "2022-09-04T14:42:52.651366Z",
"structure_string": "In1 As1 O3\n1.0\n3.933194 0.000000 0.000000\n0.000000 3.933194 0.000000\n0.000000 0.000000 3.933194\nIn As O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 As\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": [
"In",
"As",
"O"
],
"chemical_system": "As-In-O",
"density": 6.488005852930813,
"density_atomic": 0.08217390022023331,
"volume": 60.84657034167246,
"volume_molar": 7.328532227215858,
"formula_full": "In1 As1 O3",
"formula_reduced": "InAsO3",
"formula_anonymous": "ABC3",
"energy": -28.24701776,
"energy_per_atom": -5.649403552,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.18601776,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007636,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.678000Z",
"spacegroup": 221
},
{
"id": "mp-1516399",
"created_at": "2022-09-04T14:42:52.030460Z",
"structure_string": "Ba1 Ti1 Mn1 Nb1 O6\n1.0\n-0.000000 -4.024881 -4.024881\n4.024881 -0.000000 -4.024881\n4.024881 -4.024881 0.000000\nBa Ti Mn Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Ti\n0.750000 0.750000 0.750000 Mn\n0.000000 -0.000000 -0.000000 Nb\n0.747635 0.252365 0.252365 O\n0.252365 0.747635 0.747635 O\n0.747635 0.252365 0.747635 O\n0.252365 0.747635 0.252365 O\n0.747635 0.747635 0.252365 O\n0.252365 0.252365 0.747635 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ti",
"Mn",
"Nb",
"O"
],
"chemical_system": "Ba-Mn-Nb-O-Ti",
"density": 5.463268107322307,
"density_atomic": 0.07668507926666199,
"volume": 130.40346434573476,
"volume_molar": 7.853080178816561,
"formula_full": "Ba1 Ti1 Mn1 Nb1 O6",
"formula_reduced": "BaTiMnNbO6",
"formula_anonymous": "ABCDE6",
"energy": -87.50523913,
"energy_per_atom": -8.750523913,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.71523913,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0920113,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.642000Z",
"spacegroup": 216
},
{
"id": "mp-753682",
"created_at": "2022-09-04T14:42:52.007007Z",
"structure_string": "Fe4 O4\n1.0\n-3.045924 3.045860 0.000155\n-3.045924 -3.045860 0.000156\n-3.046200 0.000000 5.464367\nFe O\n4 4\ndirect\n0.500000 0.000002 0.500000 Fe\n0.250001 0.249999 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.750002 0.749998 0.000000 Fe\n0.374994 0.374995 0.249998 O\n0.874993 0.874993 0.249999 O\n0.125004 0.125006 0.750002 O\n0.625007 0.625007 0.750001 O\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 4.706689133109818,
"density_atomic": 0.07890481229697764,
"volume": 101.38798594298704,
"volume_molar": 7.632159034019616,
"formula_full": "Fe4 O4",
"formula_reduced": "FeO",
"formula_anonymous": "AB",
"energy": -64.827268,
"energy_per_atom": -8.1034085,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.055268,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.577000Z",
"spacegroup": 131
},
{
"id": "mp-1179845",
"created_at": "2022-09-04T14:43:00.306823Z",
"structure_string": "Pt2 O12\n1.0\n4.505783 -3.680477 0.000000\n4.505783 3.680477 0.000000\n1.499444 0.000000 5.621357\nPt O\n2 12\ndirect\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n0.715003 0.130120 0.829263 O\n0.670737 0.369880 0.784997 O\n0.284997 0.869880 0.170737 O\n0.329263 0.630120 0.215003 O\n0.869880 0.170737 0.284997 O\n0.215003 0.329263 0.630120 O\n0.130120 0.829263 0.715003 O\n0.784997 0.670737 0.369880 O\n0.170737 0.284997 0.869880 O\n0.630120 0.215003 0.329263 O\n0.829263 0.715003 0.130120 O\n0.369880 0.784997 0.670737 O\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Pt",
"O"
],
"chemical_system": "O-Pt",
"density": 5.184973165299647,
"density_atomic": 0.0750900671234939,
"volume": 186.44276848195454,
"volume_molar": 8.019889967731585,
"formula_full": "Pt2 O12",
"formula_reduced": "PtO6",
"formula_anonymous": "AB6",
"energy": -73.47769487000001,
"energy_per_atom": -5.248406776428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.54569487,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000194,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.886000Z",
"spacegroup": 167
},
{
"id": "mp-119",
"created_at": "2022-09-04T14:43:00.408254Z",
"structure_string": "Se1\n1.0\n-1.723875 1.723875 1.723875\n1.723875 -1.723875 1.723875\n1.723875 1.723875 -1.723875\nSe\n1\ndirect\n0.000000 0.000000 0.000000 Se\n",
"nsites": 1,
"nelements": 1,
"elements": [
"Se"
],
"chemical_system": "Se",
"density": 6.398511154134527,
"density_atomic": 0.04880032274309051,
"volume": 20.49166775524219,
"volume_molar": 12.34037076292217,
"formula_full": "Se1",
"formula_reduced": "Se",
"formula_anonymous": "A",
"energy": -2.90028467,
"energy_per_atom": -2.90028467,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.90028467,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026801,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.071000Z",
"spacegroup": 229
},
{
"id": "mp-1080794",
"created_at": "2022-09-04T14:43:00.427304Z",
"structure_string": "Tb2 P2 Ru4 C2\n1.0\n1.902021 -5.513999 0.000000\n1.902021 5.513999 0.000000\n0.000000 0.000000 7.078588\nTb P Ru C\n2 2 4 2\ndirect\n0.955169 0.044831 0.250000 Tb\n0.044831 0.955169 0.750000 Tb\n0.230712 0.769288 0.250000 P\n0.769288 0.230712 0.750000 P\n0.334280 0.665720 0.946436 Ru\n0.665720 0.334280 0.053564 Ru\n0.334280 0.665720 0.553564 Ru\n0.665720 0.334280 0.446436 Ru\n0.500000 0.500000 0.500000 C\n0.500000 0.500000 0.000000 C\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Tb",
"P",
"Ru",
"C"
],
"chemical_system": "C-P-Ru-Tb",
"density": 9.037647125995242,
"density_atomic": 0.06735058591087931,
"volume": 148.4768078073197,
"volume_molar": 8.941482362111461,
"formula_full": "Tb2 P2 Ru4 C2",
"formula_reduced": "TbPRu2C",
"formula_anonymous": "ABCD2",
"energy": -82.43964083,
"energy_per_atom": -8.243964083,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.43964083,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.47e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:04.501000Z",
"spacegroup": 63
},
{
"id": "mp-1184421",
"created_at": "2022-09-04T14:45:41.242994Z",
"structure_string": "Gd6 Cd2\n1.0\n3.500643 -6.063292 0.000000\n3.500643 6.063292 0.000000\n0.000000 0.000000 5.550108\nGd Cd\n6 2\ndirect\n0.172380 0.344760 0.250000 Gd\n0.655240 0.827620 0.250000 Gd\n0.172380 0.827620 0.250000 Gd\n0.827620 0.655240 0.750000 Gd\n0.344760 0.172380 0.750000 Gd\n0.827620 0.172380 0.750000 Gd\n0.333333 0.666667 0.750000 Cd\n0.666667 0.333333 0.250000 Cd\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Gd",
"Cd"
],
"chemical_system": "Cd-Gd",
"density": 8.234247477768934,
"density_atomic": 0.03395488393161198,
"volume": 235.6067544248621,
"volume_molar": 17.735712989415905,
"formula_full": "Gd6 Cd2",
"formula_reduced": "Gd3Cd",
"formula_anonymous": "AB3",
"energy": -87.3187259,
"energy_per_atom": -10.9148407375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.3187259,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 45.3326759,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.700000Z",
"spacegroup": 194
},
{
"id": "mp-1186759",
"created_at": "2022-09-04T14:42:51.086228Z",
"structure_string": "Ta2 Os1 Ru1\n1.0\n0.000000 3.186234 3.186234\n3.186234 0.000000 3.186234\n3.186234 3.186234 0.000000\nTa Os Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ta\n0.750000 0.750000 0.750000 Ta\n0.500000 0.500000 0.500000 Os\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ta",
"Os",
"Ru"
],
"chemical_system": "Os-Ru-Ta",
"density": 16.765999771837667,
"density_atomic": 0.06182967914122799,
"volume": 64.69385019552531,
"volume_molar": 9.739886804595175,
"formula_full": "Ta2 Os1 Ru1",
"formula_reduced": "Ta2OsRu",
"formula_anonymous": "ABC2",
"energy": -45.30166748,
"energy_per_atom": -11.32541687,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.30166748,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010596,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.998000Z",
"spacegroup": 225
},
{
"id": "mp-778056",
"created_at": "2022-09-04T14:42:51.076211Z",
"structure_string": "Mn6 O10 F2\n1.0\n4.777485 -9.241280 0.000000\n4.463645 4.463760 0.000000\n0.000000 0.000000 2.986670\nMn O F\n6 10 2\ndirect\n0.022909 0.011450 0.000000 Mn\n0.341996 0.170951 0.500000 Mn\n0.991390 0.495692 0.500000 Mn\n0.666712 0.333405 0.000000 Mn\n0.310448 0.655166 0.000000 Mn\n0.666664 0.833377 0.500000 Mn\n0.141960 0.071025 0.500000 O\n0.996920 0.301552 0.000000 O\n0.336417 0.365056 0.000000 O\n0.996965 0.695370 0.000000 O\n0.666633 0.028870 0.000000 O\n0.539527 0.269706 0.500000 O\n0.191391 0.595653 0.500000 O\n0.793870 0.396986 0.500000 O\n0.666621 0.637841 0.000000 O\n0.336342 0.971248 0.000000 O\n0.449269 0.724562 0.500000 F\n0.883967 0.942089 0.500000 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.687908551581285,
"density_atomic": 0.09631236547779869,
"volume": 186.89188984927637,
"volume_molar": 6.252718153193097,
"formula_full": "Mn6 O10 F2",
"formula_reduced": "Mn3O5F",
"formula_anonymous": "AB3C5",
"energy": -143.3084431,
"energy_per_atom": -7.961580172222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.5064431,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0004015,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.693000Z",
"spacegroup": 65
},
{
"id": "mp-1233211",
"created_at": "2022-09-04T14:42:51.073595Z",
"structure_string": "K2 Ca1 Nd4 Nb2 O12\n1.0\n5.866246 -0.000755 0.000335\n-2.934020 6.244659 -1.884289\n0.000547 -0.136584 9.145761\nK Ca Nd Nb O\n2 1 4 2 12\ndirect\n0.117432 0.235000 0.490193 K\n0.887296 0.774940 0.509876 K\n0.651674 0.302312 0.979178 Ca\n0.131465 0.262143 0.912873 Nd\n0.568933 0.137863 0.235409 Nd\n0.402936 0.805902 0.793606 Nd\n0.896940 0.793978 0.074947 Nd\n0.661942 0.323456 0.684031 Nb\n0.326560 0.652540 0.288462 Nb\n0.995691 0.531951 0.841752 O\n0.214013 0.893373 0.290978 O\n0.270291 0.014964 0.002541 O\n0.772389 0.097948 0.721535 O\n0.679819 0.893870 0.291170 O\n0.744678 0.014794 0.002604 O\n0.325762 0.097788 0.721338 O\n0.994882 0.469625 0.154532 O\n0.681663 0.362859 0.489522 O\n0.319499 0.638301 0.490832 O\n0.475914 0.470117 0.154473 O\n0.536469 0.531834 0.841577 O\n",
"nsites": 21,
"nelements": 5,
"elements": [
"K",
"Ca",
"Nd",
"Nb",
"O"
],
"chemical_system": "Ca-K-Nb-Nd-O",
"density": 5.342778254758679,
"density_atomic": 0.06296774386394742,
"volume": 333.5040881466881,
"volume_molar": 9.563850299308587,
"formula_full": "K2 Ca1 Nd4 Nb2 O12",
"formula_reduced": "K2CaNd4Nb2O12",
"formula_anonymous": "AB2C2D4E12",
"energy": -166.07236889,
"energy_per_atom": -7.908208042380953,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.82836889,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.987433,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.717000Z",
"spacegroup": 8
},
{
"id": "mp-1227015",
"created_at": "2022-09-04T14:43:00.462937Z",
"structure_string": "Ce1 Pu4\n1.0\n13.265170 -1.645319 0.000000\n13.265170 1.645319 0.000000\n13.061096 0.000000 2.842460\nCe Pu\n1 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.597426 0.597426 0.597426 Pu\n0.199192 0.199192 0.199192 Pu\n0.800808 0.800808 0.800808 Pu\n0.402574 0.402574 0.402574 Pu\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Ce",
"Pu"
],
"chemical_system": "Ce-Pu",
"density": 14.937266894759448,
"density_atomic": 0.04029792774273275,
"volume": 124.07585898512339,
"volume_molar": 14.944045754526476,
"formula_full": "Ce1 Pu4",
"formula_reduced": "CePu4",
"formula_anonymous": "AB4",
"energy": -59.47281216,
"energy_per_atom": -11.894562431999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.47281216,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.3815887,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.236000Z",
"spacegroup": 166
}
]
}