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=91",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=89",
"results": [
{
"id": "mp-979073",
"created_at": "2022-09-04T14:42:25.142048Z",
"structure_string": "Tm1 Mg2 Sc1\n1.0\n0.000000 3.673985 3.673985\n3.673985 0.000000 3.673985\n3.673985 3.673985 0.000000\nTm Mg Sc\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Tm\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Sc\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tm",
"Mg",
"Sc"
],
"chemical_system": "Mg-Sc-Tm",
"density": 4.3947732745720405,
"density_atomic": 0.04032903767855013,
"volume": 99.1841172081199,
"volume_molar": 14.932517874590907,
"formula_full": "Tm1 Mg2 Sc1",
"formula_reduced": "TmMg2Sc",
"formula_anonymous": "ABC2",
"energy": -14.16644347,
"energy_per_atom": -3.5416108675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.16644347,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0063357,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.268000Z",
"spacegroup": 225
},
{
"id": "mp-758110",
"created_at": "2022-09-04T14:42:25.146999Z",
"structure_string": "Li4 V2 Co3 Ni3 O16\n1.0\n2.891470 5.076866 0.000000\n-2.891470 5.076866 0.000000\n0.000000 0.206783 9.356485\nLi V Co Ni O\n4 2 3 3 16\ndirect\n0.335657 0.335657 0.900668 Li\n0.994119 0.994119 0.990454 Li\n0.992061 0.992061 0.496327 Li\n0.670993 0.670993 0.398438 Li\n0.332331 0.332331 0.499312 V\n0.647217 0.647217 0.987095 V\n0.165367 0.654262 0.215801 Co\n0.654262 0.165367 0.215801 Co\n0.823845 0.823845 0.722749 Co\n0.168464 0.168464 0.213279 Ni\n0.341143 0.829071 0.711729 Ni\n0.829071 0.341143 0.711729 Ni\n0.168792 0.646527 0.591578 O\n0.478308 0.478308 0.332900 O\n0.344066 0.344066 0.110927 O\n0.988144 0.988144 0.302679 O\n0.988574 0.988574 0.797770 O\n0.646527 0.168792 0.591578 O\n0.044169 0.495538 0.343163 O\n0.495538 0.044169 0.343163 O\n0.834031 0.834031 0.106357 O\n0.171472 0.171472 0.576539 O\n0.539015 0.958418 0.848828 O\n0.958418 0.539015 0.848828 O\n0.678828 0.678828 0.608484 O\n0.340315 0.822804 0.091691 O\n0.521086 0.521086 0.858055 O\n0.822804 0.340315 0.091691 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"V",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O-V",
"density": 4.464291971213448,
"density_atomic": 0.10192974051144493,
"volume": 274.69902169383124,
"volume_molar": 5.908129197409091,
"formula_full": "Li4 V2 Co3 Ni3 O16",
"formula_reduced": "Li4V2Co3Ni3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -191.17514286,
"energy_per_atom": -6.827683673571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.24614286,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0002315,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.042000Z",
"spacegroup": 8
},
{
"id": "mp-21588",
"created_at": "2022-09-04T14:42:25.165096Z",
"structure_string": "Sc8 Fe12 Si20\n1.0\n10.168727 0.000000 0.000000\n0.000000 10.168727 0.000000\n0.000000 0.000000 5.280587\nSc Fe Si\n8 12 20\ndirect\n0.431891 0.263802 0.500000 Sc\n0.068109 0.763802 0.000000 Sc\n0.931891 0.236198 0.000000 Sc\n0.763802 0.931891 0.000000 Sc\n0.263802 0.568109 0.500000 Sc\n0.736198 0.431891 0.500000 Sc\n0.568109 0.736198 0.500000 Sc\n0.236198 0.068109 0.000000 Sc\n0.377378 0.643554 0.000000 Fe\n0.622622 0.356446 0.000000 Fe\n0.643554 0.622622 0.000000 Fe\n0.356446 0.377378 0.000000 Fe\n0.143554 0.877378 0.500000 Fe\n0.856446 0.122622 0.500000 Fe\n0.877378 0.856446 0.500000 Fe\n0.122622 0.143554 0.500000 Fe\n0.500000 0.000000 0.250000 Fe\n0.000000 0.500000 0.250000 Fe\n0.500000 0.000000 0.750000 Fe\n0.000000 0.500000 0.750000 Fe\n0.318542 0.028081 0.500000 Si\n0.681458 0.971919 0.500000 Si\n0.971919 0.318542 0.500000 Si\n0.028081 0.681458 0.500000 Si\n0.528081 0.818542 0.000000 Si\n0.818542 0.471919 0.000000 Si\n0.181458 0.528081 0.000000 Si\n0.471919 0.181458 0.000000 Si\n0.500000 0.500000 0.746366 Si\n0.000000 0.000000 0.753634 Si\n0.500000 0.500000 0.253634 Si\n0.000000 0.000000 0.246366 Si\n0.678013 0.178013 0.750000 Si\n0.678013 0.178013 0.250000 Si\n0.821987 0.678013 0.750000 Si\n0.321987 0.821987 0.750000 Si\n0.321987 0.821987 0.250000 Si\n0.821987 0.678013 0.250000 Si\n0.178013 0.321987 0.250000 Si\n0.178013 0.321987 0.750000 Si\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Sc",
"Fe",
"Si"
],
"chemical_system": "Fe-Sc-Si",
"density": 4.839936061363307,
"density_atomic": 0.07325623817083089,
"volume": 546.0285840329591,
"volume_molar": 8.220652480074921,
"formula_full": "Sc8 Fe12 Si20",
"formula_reduced": "Sc2Fe3Si5",
"formula_anonymous": "A2B3C5",
"energy": -287.00210053,
"energy_per_atom": -7.17505251325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -288.42210053,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0133264,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.474000Z",
"spacegroup": 128
},
{
"id": "mp-815",
"created_at": "2022-09-04T14:42:25.166348Z",
"structure_string": "Ga1 Ni3\n1.0\n3.574376 0.000000 0.000000\n0.000000 3.574376 0.000000\n0.000000 0.000000 3.574376\nGa Ni\n1 3\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ga",
"Ni"
],
"chemical_system": "Ga-Ni",
"density": 8.937908899438025,
"density_atomic": 0.08759095977769754,
"volume": 45.666813220814625,
"volume_molar": 6.875299431909365,
"formula_full": "Ga1 Ni3",
"formula_reduced": "GaNi3",
"formula_anonymous": "AB3",
"energy": -21.52933157,
"energy_per_atom": -5.3823328925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.52933157,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8150023,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.816000Z",
"spacegroup": 221
},
{
"id": "mp-1188916",
"created_at": "2022-09-04T14:42:25.169391Z",
"structure_string": "V2 P2 O14\n1.0\n6.265449 0.000000 0.000000\n0.000000 6.265449 0.000000\n0.000000 0.000000 7.422791\nV P O\n2 2 14\ndirect\n0.000000 0.500000 0.583273 V\n0.500000 0.000000 0.416727 V\n0.000000 0.000000 0.500000 P\n0.500000 0.500000 0.500000 P\n0.696360 0.500000 0.626771 O\n0.303640 0.500000 0.626771 O\n0.000000 0.196360 0.626771 O\n0.000000 0.803640 0.626771 O\n0.803640 0.000000 0.373229 O\n0.196360 0.000000 0.373229 O\n0.500000 0.303640 0.373229 O\n0.500000 0.696360 0.373229 O\n0.000000 0.500000 0.892349 O\n0.500000 0.000000 0.107651 O\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.366796 O\n0.500000 0.000000 0.633204 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"V",
"P",
"O"
],
"chemical_system": "O-P-V",
"density": 2.2100904454040378,
"density_atomic": 0.061773310195363224,
"volume": 291.38797877389936,
"volume_molar": 9.748774577490636,
"formula_full": "V2 P2 O14",
"formula_reduced": "VPO7",
"formula_anonymous": "ABC7",
"energy": -124.39568878,
"energy_per_atom": -6.910871598888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.37768878,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000121,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.079000Z",
"spacegroup": 129
},
{
"id": "mp-1224437",
"created_at": "2022-09-04T14:42:25.175518Z",
"structure_string": "Hf4 Ni3 As8\n1.0\n3.833277 0.000000 0.000000\n0.000000 3.833277 0.000000\n0.000000 0.000000 17.436100\nHf Ni As\n4 3 8\ndirect\n0.500000 0.000000 0.127306 Hf\n0.500000 0.000000 0.629981 Hf\n0.000000 0.500000 0.872694 Hf\n0.000000 0.500000 0.370019 Hf\n0.000000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.926096 As\n0.500000 0.000000 0.417482 As\n0.000000 0.500000 0.073904 As\n0.000000 0.500000 0.582518 As\n0.000000 0.000000 0.751046 As\n0.000000 0.000000 0.248954 As\n0.500000 0.500000 0.750876 As\n0.500000 0.500000 0.249124 As\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Hf",
"Ni",
"As"
],
"chemical_system": "As-Hf-Ni",
"density": 9.653270584958477,
"density_atomic": 0.05854657601055966,
"volume": 256.2062723752547,
"volume_molar": 10.286068238924557,
"formula_full": "Hf4 Ni3 As8",
"formula_reduced": "Hf4Ni3As8",
"formula_anonymous": "A3B4C8",
"energy": -104.47951016,
"energy_per_atom": -6.9653006773333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.47951016,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039896,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.497000Z",
"spacegroup": 115
},
{
"id": "mp-972987",
"created_at": "2022-09-04T14:42:25.216909Z",
"structure_string": "Mn3 Tl1\n1.0\n4.022460 0.000000 0.000000\n0.000000 4.022460 0.000000\n0.000000 0.000000 4.022460\nMn Tl\n3 1\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Tl\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mn",
"Tl"
],
"chemical_system": "Mn-Tl",
"density": 9.419602369649494,
"density_atomic": 0.06145890086464133,
"volume": 65.08414474918293,
"volume_molar": 9.798647023094862,
"formula_full": "Mn3 Tl1",
"formula_reduced": "Mn3Tl",
"formula_anonymous": "AB3",
"energy": -27.89756718,
"energy_per_atom": -6.974391795,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.89756718,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0994977,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.718000Z",
"spacegroup": 221
},
{
"id": "mp-1184598",
"created_at": "2022-09-04T14:42:25.349942Z",
"structure_string": "H1 Os3\n1.0\n0.000000 2.956550 2.956550\n2.956550 0.000000 2.956550\n2.956550 2.956550 0.000000\nH Os\n1 3\ndirect\n0.000000 0.000000 0.000000 H\n0.250000 0.250000 0.250000 Os\n0.750000 0.750000 0.750000 Os\n0.500000 0.500000 0.500000 Os\n",
"nsites": 4,
"nelements": 2,
"elements": [
"H",
"Os"
],
"chemical_system": "H-Os",
"density": 18.366654019710047,
"density_atomic": 0.0773881227104908,
"volume": 51.68751818627275,
"volume_molar": 7.78173775131986,
"formula_full": "H1 Os3",
"formula_reduced": "HOs3",
"formula_anonymous": "AB3",
"energy": -33.32216848,
"energy_per_atom": -8.33054212,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.32216848,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025092,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.398000Z",
"spacegroup": 225
},
{
"id": "mp-1021776",
"created_at": "2022-09-04T14:42:25.200052Z",
"structure_string": "Mg12 V2 Mo2\n1.0\n4.735332 0.000000 0.000000\n0.000000 5.970481 0.000000\n0.000000 0.000000 10.970368\nMg V Mo\n12 2 2\ndirect\n0.000000 0.260374 0.078189 Mg\n0.000000 0.739626 0.078189 Mg\n0.000000 0.000000 0.329426 Mg\n0.500000 0.741437 0.422779 Mg\n0.500000 0.258563 0.422779 Mg\n0.500000 0.000000 0.170328 Mg\n0.000000 0.760374 0.578189 Mg\n0.000000 0.239626 0.578189 Mg\n0.000000 0.500000 0.829426 Mg\n0.500000 0.241437 0.922779 Mg\n0.500000 0.758563 0.922779 Mg\n0.500000 0.500000 0.670328 Mg\n0.000000 0.500000 0.305035 V\n0.000000 0.000000 0.805035 V\n0.500000 0.500000 0.193275 Mo\n0.500000 0.000000 0.693275 Mo\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"V",
"Mo"
],
"chemical_system": "Mg-Mo-V",
"density": 3.1342809873733675,
"density_atomic": 0.05158685270343537,
"volume": 310.1565449627536,
"volume_molar": 11.67378982125607,
"formula_full": "Mg12 V2 Mo2",
"formula_reduced": "Mg6VMo",
"formula_anonymous": "ABC6",
"energy": -55.12514941,
"energy_per_atom": -3.445321838125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.12514941,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0043507,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.380000Z",
"spacegroup": 38
},
{
"id": "mp-697672",
"created_at": "2022-09-04T14:42:25.204622Z",
"structure_string": "Ce4 Ge6 O18\n1.0\n5.771824 0.000000 0.000000\n-0.201761 7.765263 0.000000\n-2.789137 -2.694322 7.894106\nCe Ge O\n4 6 18\ndirect\n0.867570 0.803078 0.781670 Ce\n0.132430 0.196922 0.218330 Ce\n0.190183 0.818374 0.417601 Ce\n0.809817 0.181626 0.582399 Ce\n0.762624 0.486825 0.997667 Ge\n0.237376 0.513175 0.002333 Ge\n0.572158 0.925705 0.147583 Ge\n0.427842 0.074295 0.852417 Ge\n0.664499 0.513918 0.342066 Ge\n0.335501 0.486082 0.657934 Ge\n0.712310 0.006695 0.000971 O\n0.287690 0.993305 0.999029 O\n0.010088 0.676943 0.044155 O\n0.989912 0.323057 0.955845 O\n0.531575 0.672785 0.045553 O\n0.468425 0.327215 0.954447 O\n0.873503 0.483458 0.225528 O\n0.126497 0.516542 0.774472 O\n0.602313 0.315958 0.383579 O\n0.397687 0.684042 0.616421 O\n0.880936 0.987832 0.306344 O\n0.119064 0.012168 0.693656 O\n0.351731 0.537937 0.238026 O\n0.648269 0.462063 0.761974 O\n0.581186 0.028819 0.691952 O\n0.418814 0.971181 0.308048 O\n0.825831 0.712753 0.501286 O\n0.174169 0.287247 0.498714 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ce",
"Ge",
"O"
],
"chemical_system": "Ce-Ge-O",
"density": 6.027553555441258,
"density_atomic": 0.0791381381550408,
"volume": 353.8117101661496,
"volume_molar": 7.609656861274558,
"formula_full": "Ce4 Ge6 O18",
"formula_reduced": "Ce2(GeO3)3",
"formula_anonymous": "A2B3C9",
"energy": -217.43037993,
"energy_per_atom": -7.765370711785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.06437993,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9721277,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.081000Z",
"spacegroup": 2
},
{
"id": "mp-769541",
"created_at": "2022-09-04T14:42:25.205227Z",
"structure_string": "Li8 Ti6 Co12 O36\n1.0\n2.876560 0.000000 0.000000\n0.000000 8.821422 0.000000\n0.000000 0.017957 24.642597\nLi Ti Co O\n8 6 12 36\ndirect\n0.500000 0.812998 0.993267 Li\n0.500000 0.809118 0.208869 Li\n0.500000 0.691159 0.708376 Li\n0.500000 0.683994 0.493451 Li\n0.500000 0.321794 0.503074 Li\n0.500000 0.310972 0.295994 Li\n0.500000 0.188206 0.795791 Li\n0.500000 0.181314 0.002340 Li\n0.500000 0.985856 0.103674 Ti\n0.500000 0.516927 0.603224 Ti\n0.500000 0.489061 0.394907 Ti\n0.000000 0.349238 0.695033 Ti\n0.000000 0.150662 0.195550 Ti\n0.500000 0.001918 0.893019 Ti\n0.500000 0.003522 0.500884 Co\n0.500000 0.969397 0.312412 Co\n0.000000 0.870360 0.585924 Co\n0.000000 0.853113 0.805100 Co\n0.000000 0.648001 0.305143 Co\n0.000000 0.630283 0.086149 Co\n0.500000 0.530916 0.811895 Co\n0.500000 0.497142 0.000801 Co\n0.500000 0.488877 0.190623 Co\n0.000000 0.366705 0.914367 Co\n0.000000 0.131507 0.414579 Co\n0.500000 0.009712 0.691427 Co\n0.500000 0.996114 0.425981 O\n0.500000 0.007095 0.575746 O\n0.000000 0.954820 0.941621 O\n0.000000 0.942344 0.161551 O\n0.000000 0.896787 0.661807 O\n0.500000 0.886944 0.757990 O\n0.000000 0.859857 0.507632 O\n0.000000 0.850089 0.281810 O\n0.500000 0.812189 0.854765 O\n0.500000 0.772883 0.086629 O\n0.500000 0.725055 0.586155 O\n0.500000 0.688091 0.353577 O\n0.000000 0.648682 0.781932 O\n0.000000 0.641593 0.009136 O\n0.500000 0.612422 0.257975 O\n0.000000 0.604336 0.160708 O\n0.000000 0.556998 0.661600 O\n0.000000 0.547742 0.441398 O\n0.500000 0.494411 0.077701 O\n0.500000 0.502430 0.924548 O\n0.000000 0.460896 0.555926 O\n0.000000 0.448903 0.336211 O\n0.000000 0.414560 0.841438 O\n0.500000 0.390021 0.746197 O\n0.000000 0.351621 0.991157 O\n0.000000 0.362308 0.216511 O\n0.500000 0.316087 0.643006 O\n0.500000 0.280110 0.411000 O\n0.500000 0.224400 0.911227 O\n0.500000 0.183403 0.142537 O\n0.000000 0.136928 0.716606 O\n0.000000 0.147824 0.492773 O\n0.500000 0.109648 0.245549 O\n0.000000 0.086567 0.340515 O\n0.000000 0.055183 0.836875 O\n0.000000 0.037908 0.056338 O\n",
"nsites": 62,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Co",
"O"
],
"chemical_system": "Co-Li-O-Ti",
"density": 4.317637913430426,
"density_atomic": 0.09915010519061677,
"volume": 625.3145156104935,
"volume_molar": 6.07376134238324,
"formula_full": "Li8 Ti6 Co12 O36",
"formula_reduced": "Li4Ti3(CoO3)6",
"formula_anonymous": "A3B4C6D18",
"energy": -452.0966799300001,
"energy_per_atom": -7.291881934354841,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -407.70867993,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0056364,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.283000Z",
"spacegroup": 6
},
{
"id": "mp-12922",
"created_at": "2022-09-04T14:42:25.265102Z",
"structure_string": "Nd2 P2 Ir2\n1.0\n-2.056906 2.056906 7.137140\n2.056906 -2.056906 7.137140\n2.056906 2.056906 -7.137140\nNd P Ir\n2 2 2\ndirect\n0.751176 0.751176 0.000000 Nd\n0.501176 0.001176 0.500000 Nd\n0.329266 0.329266 0.000000 P\n0.079266 0.579266 0.500000 P\n0.912258 0.412258 0.500000 Ir\n0.162258 0.162258 0.000000 Ir\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Nd",
"P",
"Ir"
],
"chemical_system": "Ir-Nd-P",
"density": 10.102849264691871,
"density_atomic": 0.04967503173007382,
"volume": 120.78502601876613,
"volume_molar": 12.1230738064212,
"formula_full": "Nd2 P2 Ir2",
"formula_reduced": "NdPIr",
"formula_anonymous": "ABC",
"energy": -44.9182753,
"energy_per_atom": -7.486379216666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.9182753,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.06e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.824000Z",
"spacegroup": 109
}
]
}