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=spacegroup&page=12117",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=spacegroup&page=12115",
"results": [
{
"id": "mp-1077399",
"created_at": "2022-09-04T14:46:36.400113Z",
"structure_string": "Na2 As4\n1.0\n0.000000 4.077042 4.077042\n4.077042 0.000000 4.077042\n4.077042 4.077042 0.000000\nNa As\n2 4\ndirect\n0.500000 0.500000 0.500000 Na\n0.750000 0.750000 0.750000 Na\n0.625000 0.125000 0.125000 As\n0.125000 0.625000 0.125000 As\n0.125000 0.125000 0.625000 As\n0.125000 0.125000 0.125000 As\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Na",
"As"
],
"chemical_system": "As-Na",
"density": 4.234870481492708,
"density_atomic": 0.04426757161259253,
"volume": 135.53939783525908,
"volume_molar": 13.60395553815949,
"formula_full": "Na2 As4",
"formula_reduced": "NaAs2",
"formula_anonymous": "AB2",
"energy": -21.64993719,
"energy_per_atom": -3.608322865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.64993719,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019805,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.549000Z",
"spacegroup": 227
},
{
"id": "mp-14304",
"created_at": "2022-09-04T14:46:36.511574Z",
"structure_string": "Lu4 Mg2 S8\n1.0\n0.000000 5.497154 5.497154\n5.497154 0.000000 5.497154\n5.497154 5.497154 0.000000\nLu Mg S\n4 2 8\ndirect\n0.125000 0.625000 0.125000 Lu\n0.125000 0.125000 0.125000 Lu\n0.625000 0.125000 0.125000 Lu\n0.125000 0.125000 0.625000 Lu\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Mg\n0.369040 0.369040 0.892879 S\n0.880960 0.357121 0.880960 S\n0.880960 0.880960 0.357121 S\n0.369040 0.369040 0.369040 S\n0.369040 0.892879 0.369040 S\n0.357121 0.880960 0.880960 S\n0.880960 0.880960 0.880960 S\n0.892879 0.369040 0.369040 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Lu",
"Mg",
"S"
],
"chemical_system": "Lu-Mg-S",
"density": 5.023085705065611,
"density_atomic": 0.04213901007391424,
"volume": 332.2337182445244,
"volume_molar": 14.291130117762187,
"formula_full": "Lu4 Mg2 S8",
"formula_reduced": "Lu2MgS4",
"formula_anonymous": "AB2C4",
"energy": -84.9332641,
"energy_per_atom": -6.066661721428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.9092641,
"band_gap": 2.1019,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:42.661000Z",
"spacegroup": 227
},
{
"id": "mp-1193073",
"created_at": "2022-09-04T14:46:36.769669Z",
"structure_string": "Ta16 Fe8 N4\n1.0\n0.000000 5.810561 5.810561\n5.810561 0.000000 5.810561\n5.810561 5.810561 0.000000\nTa Fe N\n16 8 4\ndirect\n0.125000 0.625000 0.625000 Ta\n0.625000 0.125000 0.625000 Ta\n0.625000 0.625000 0.125000 Ta\n0.625000 0.625000 0.625000 Ta\n0.811662 0.811662 0.188338 Ta\n0.188338 0.188338 0.811662 Ta\n0.811662 0.188338 0.811662 Ta\n0.188338 0.811662 0.188338 Ta\n0.188338 0.811662 0.811662 Ta\n0.811662 0.188338 0.188338 Ta\n0.438338 0.438338 0.061662 Ta\n0.061662 0.061662 0.438338 Ta\n0.438338 0.061662 0.438338 Ta\n0.061662 0.438338 0.061662 Ta\n0.061662 0.438338 0.438338 Ta\n0.438338 0.061662 0.061662 Ta\n0.764357 0.411881 0.411881 Fe\n0.411881 0.764357 0.411881 Fe\n0.411881 0.411881 0.764357 Fe\n0.411881 0.411881 0.411881 Fe\n0.485643 0.838119 0.838119 Fe\n0.838119 0.485643 0.838119 Fe\n0.838119 0.838119 0.485643 Fe\n0.838119 0.838119 0.838119 Fe\n0.625000 0.125000 0.125000 N\n0.125000 0.625000 0.125000 N\n0.125000 0.125000 0.625000 N\n0.125000 0.125000 0.125000 N\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ta",
"Fe",
"N"
],
"chemical_system": "Fe-N-Ta",
"density": 14.380773942148075,
"density_atomic": 0.07136312197842927,
"volume": 392.35951600412716,
"volume_molar": 8.438729406794025,
"formula_full": "Ta16 Fe8 N4",
"formula_reduced": "Ta4Fe2N",
"formula_anonymous": "AB2C4",
"energy": -306.2793335,
"energy_per_atom": -10.938547625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -304.8353335,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.8818047,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:43.286000Z",
"spacegroup": 227
},
{
"id": "mp-1232313",
"created_at": "2022-09-04T14:46:37.357165Z",
"structure_string": "Ba2 Co2 O4\n1.0\n0.000000 4.323924 4.323924\n4.323924 0.000000 4.323924\n4.323924 4.323924 0.000000\nBa Co O\n2 2 4\ndirect\n0.500000 0.500000 0.500000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Co\n0.250000 0.250000 0.250000 Co\n0.125000 0.125000 0.125000 O\n0.625000 0.125000 0.125000 O\n0.125000 0.125000 0.625000 O\n0.125000 0.625000 0.125000 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ba",
"Co",
"O"
],
"chemical_system": "Ba-Co-O",
"density": 4.6885963216240425,
"density_atomic": 0.04947956075141005,
"volume": 161.68292277679564,
"volume_molar": 12.170966493125917,
"formula_full": "Ba2 Co2 O4",
"formula_reduced": "BaCoO2",
"formula_anonymous": "ABC2",
"energy": -48.70074012,
"energy_per_atom": -6.087592515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.67674012,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9709734,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.930000Z",
"spacegroup": 227
},
{
"id": "mp-1215101",
"created_at": "2022-09-04T14:46:38.223073Z",
"structure_string": "Be52 Tc4\n1.0\n-6.760317 -6.760317 0.000000\n-6.760317 0.000000 -6.760317\n0.000000 -6.760317 -6.760317\nBe Tc\n52 4\ndirect\n0.496325 0.496325 0.263907 Be\n0.743443 0.263907 0.496325 Be\n0.263907 0.743443 0.496325 Be\n0.496325 0.263907 0.496325 Be\n0.006557 0.253675 0.486093 Be\n0.253675 0.253675 0.486093 Be\n0.496325 0.496325 0.743443 Be\n0.263907 0.496325 0.743443 Be\n0.253675 0.486093 0.253675 Be\n0.006557 0.486093 0.253675 Be\n0.743443 0.496325 0.263907 Be\n0.253675 0.006557 0.253675 Be\n0.486093 0.006557 0.253675 Be\n0.496325 0.743443 0.496325 Be\n0.486093 0.253675 0.006557 Be\n0.253675 0.253675 0.006557 Be\n0.263907 0.496325 0.496325 Be\n0.496325 0.263907 0.743443 Be\n0.743443 0.496325 0.496325 Be\n0.496325 0.743443 0.263907 Be\n0.253675 0.486093 0.006557 Be\n0.486093 0.253675 0.253675 Be\n0.253675 0.006557 0.486093 Be\n0.006557 0.253675 0.253675 Be\n0.500000 0.500000 0.500000 Be\n0.250000 0.250000 0.250000 Be\n0.000000 0.000000 0.000000 Be\n0.750000 0.750000 0.750000 Be\n0.142256 0.751848 0.751848 Be\n0.354048 0.751848 0.751848 Be\n0.751848 0.354048 0.142256 Be\n0.751848 0.751848 0.142256 Be\n0.395952 0.998152 0.998152 Be\n0.607744 0.998152 0.998152 Be\n0.751848 0.142256 0.354048 Be\n0.751848 0.751848 0.354048 Be\n0.354048 0.142256 0.751848 Be\n0.998152 0.395952 0.607744 Be\n0.142256 0.354048 0.751848 Be\n0.998152 0.607744 0.395952 Be\n0.751848 0.142256 0.751848 Be\n0.395952 0.998152 0.607744 Be\n0.998152 0.998152 0.607744 Be\n0.142256 0.751848 0.354048 Be\n0.998152 0.607744 0.998152 Be\n0.395952 0.607744 0.998152 Be\n0.354048 0.751848 0.142256 Be\n0.998152 0.395952 0.998152 Be\n0.607744 0.395952 0.998152 Be\n0.751848 0.354048 0.751848 Be\n0.607744 0.998152 0.395952 Be\n0.998152 0.998152 0.395952 Be\n0.875000 0.875000 0.875000 Tc\n0.375000 0.875000 0.875000 Tc\n0.875000 0.375000 0.875000 Tc\n0.875000 0.875000 0.375000 Tc\n",
"nsites": 56,
"nelements": 2,
"elements": [
"Be",
"Tc"
],
"chemical_system": "Be-Tc",
"density": 2.3127897152233183,
"density_atomic": 0.09062684230198918,
"volume": 617.9184729110974,
"volume_molar": 6.644985753705135,
"formula_full": "Be52 Tc4",
"formula_reduced": "Be13Tc",
"formula_anonymous": "AB13",
"energy": -195.40116663,
"energy_per_atom": -3.489306546964286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.40116663,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9681826,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.452000Z",
"spacegroup": 227
},
{
"id": "mp-19200",
"created_at": "2022-09-04T14:46:38.622586Z",
"structure_string": "Tb4 Mo4 O14\n1.0\n0.000000 5.216802 5.216802\n5.216802 0.000000 5.216802\n5.216802 5.216802 0.000000\nTb Mo O\n4 4 14\ndirect\n0.125000 0.125000 0.125000 Tb\n0.625000 0.125000 0.125000 Tb\n0.125000 0.125000 0.625000 Tb\n0.125000 0.625000 0.125000 Tb\n0.625000 0.625000 0.625000 Mo\n0.125000 0.625000 0.625000 Mo\n0.625000 0.625000 0.125000 Mo\n0.625000 0.125000 0.625000 Mo\n0.000000 0.000000 0.000000 O\n0.250000 0.250000 0.250000 O\n0.286961 0.286961 0.713039 O\n0.536961 0.536961 0.963039 O\n0.713039 0.286961 0.713039 O\n0.713039 0.286961 0.286961 O\n0.286961 0.713039 0.713039 O\n0.286961 0.713039 0.286961 O\n0.713039 0.713039 0.286961 O\n0.963039 0.536961 0.536961 O\n0.536961 0.963039 0.963039 O\n0.963039 0.963039 0.536961 O\n0.963039 0.536961 0.963039 O\n0.536961 0.963039 0.536961 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Tb",
"Mo",
"O"
],
"chemical_system": "Mo-O-Tb",
"density": 7.271690988009973,
"density_atomic": 0.07747821812158255,
"volume": 283.9507739514161,
"volume_molar": 7.772688771119861,
"formula_full": "Tb4 Mo4 O14",
"formula_reduced": "Tb2Mo2O7",
"formula_anonymous": "A2B2C7",
"energy": -195.2456143,
"energy_per_atom": -8.87480065,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.8196143,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0001529,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:42.654000Z",
"spacegroup": 227
},
{
"id": "mp-1001015",
"created_at": "2022-09-04T14:46:39.784221Z",
"structure_string": "Y4 Zn2 S8\n1.0\n0.000000 5.516157 5.516157\n5.516157 0.000000 5.516157\n5.516157 5.516157 0.000000\nY Zn S\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Y\n0.625000 0.125000 0.625000 Y\n0.625000 0.625000 0.125000 Y\n0.625000 0.625000 0.625000 Y\n0.250000 0.250000 0.250000 Zn\n0.000000 0.000000 0.000000 Zn\n0.870463 0.376512 0.376512 S\n0.376512 0.870463 0.376512 S\n0.376512 0.376512 0.870463 S\n0.376512 0.376512 0.376512 S\n0.379537 0.873488 0.873488 S\n0.873488 0.379537 0.873488 S\n0.873488 0.873488 0.379537 S\n0.873488 0.873488 0.873488 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Y",
"Zn",
"S"
],
"chemical_system": "S-Y-Zn",
"density": 3.6751536205011552,
"density_atomic": 0.04170500566368863,
"volume": 335.691118540943,
"volume_molar": 14.439851198110036,
"formula_full": "Y4 Zn2 S8",
"formula_reduced": "Y2ZnS4",
"formula_anonymous": "AB2C4",
"energy": -88.82620274,
"energy_per_atom": -6.344728767142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.80220274,
"band_gap": 0.6718999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.9e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.194000Z",
"spacegroup": 227
},
{
"id": "mp-23341",
"created_at": "2022-09-04T14:46:39.929955Z",
"structure_string": "Bi4 Pt4 O14\n1.0\n0.000000 5.267161 5.267161\n5.267161 0.000000 5.267161\n5.267161 5.267161 0.000000\nBi Pt O\n4 4 14\ndirect\n0.125000 0.125000 0.625000 Bi\n0.125000 0.625000 0.125000 Bi\n0.625000 0.125000 0.125000 Bi\n0.125000 0.125000 0.125000 Bi\n0.625000 0.625000 0.125000 Pt\n0.625000 0.125000 0.625000 Pt\n0.125000 0.625000 0.625000 Pt\n0.625000 0.625000 0.625000 Pt\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n0.542001 0.957999 0.542001 O\n0.292001 0.707999 0.292001 O\n0.542001 0.542001 0.957999 O\n0.957999 0.542001 0.542001 O\n0.542001 0.957999 0.957999 O\n0.957999 0.957999 0.542001 O\n0.957999 0.542001 0.957999 O\n0.707999 0.292001 0.292001 O\n0.292001 0.707999 0.707999 O\n0.707999 0.292001 0.707999 O\n0.292001 0.292001 0.707999 O\n0.707999 0.707999 0.292001 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Bi",
"Pt",
"O"
],
"chemical_system": "Bi-O-Pt",
"density": 10.456009250868306,
"density_atomic": 0.07527710428586136,
"volume": 292.25353723033777,
"volume_molar": 7.999963358222702,
"formula_full": "Bi4 Pt4 O14",
"formula_reduced": "Bi2Pt2O7",
"formula_anonymous": "A2B2C7",
"energy": -138.39397745,
"energy_per_atom": -6.290635338636363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.77597745,
"band_gap": 0.7805,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001153,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.126000Z",
"spacegroup": 227
},
{
"id": "mp-1046917",
"created_at": "2022-09-04T14:46:39.642118Z",
"structure_string": "Zn2 W4 O8\n1.0\n0.000000 4.528132 4.528132\n4.528132 0.000000 4.528132\n4.528132 4.528132 0.000000\nZn W O\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Zn\n0.750000 0.750000 0.750000 Zn\n0.125000 0.125000 0.125000 W\n0.625000 0.125000 0.125000 W\n0.125000 0.625000 0.125000 W\n0.125000 0.125000 0.625000 W\n0.353479 0.882174 0.882174 O\n0.882174 0.353479 0.882174 O\n0.882174 0.882174 0.353479 O\n0.367826 0.367826 0.367826 O\n0.367826 0.367826 0.896521 O\n0.367826 0.896521 0.367826 O\n0.882174 0.882174 0.882174 O\n0.896521 0.367826 0.367826 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zn",
"W",
"O"
],
"chemical_system": "O-W-Zn",
"density": 8.890453563138637,
"density_atomic": 0.0753946977391396,
"volume": 185.68945058230787,
"volume_molar": 7.987485778955158,
"formula_full": "Zn2 W4 O8",
"formula_reduced": "Zn(WO2)2",
"formula_anonymous": "AB2C4",
"energy": -115.59714209,
"energy_per_atom": -8.256938720714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.34914209,
"band_gap": 0.7790000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0000007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.636000Z",
"spacegroup": 227
},
{
"id": "mp-510605",
"created_at": "2022-09-04T14:46:40.678551Z",
"structure_string": "Gd4 Zr4 O14\n1.0\n0.000000 5.271732 5.271732\n5.271732 0.000000 5.271732\n5.271732 5.271732 0.000000\nGd Zr O\n4 4 14\ndirect\n0.625000 0.125000 0.125000 Gd\n0.125000 0.625000 0.125000 Gd\n0.125000 0.125000 0.625000 Gd\n0.125000 0.125000 0.125000 Gd\n0.125000 0.625000 0.625000 Zr\n0.625000 0.125000 0.625000 Zr\n0.625000 0.625000 0.125000 Zr\n0.625000 0.625000 0.625000 Zr\n0.748769 0.748769 0.251231 O\n0.251231 0.251231 0.748769 O\n0.748769 0.251231 0.748769 O\n0.251231 0.748769 0.251231 O\n0.251231 0.748769 0.748769 O\n0.748769 0.251231 0.251231 O\n0.501231 0.501231 0.998769 O\n0.998769 0.998769 0.501231 O\n0.501231 0.998769 0.501231 O\n0.998769 0.501231 0.998769 O\n0.998769 0.501231 0.501231 O\n0.501231 0.998769 0.998769 O\n0.500000 0.500000 0.500000 O\n0.750000 0.750000 0.750000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Gd",
"Zr",
"O"
],
"chemical_system": "Gd-O-Zr",
"density": 6.901863072461585,
"density_atomic": 0.07508146078056908,
"volume": 293.0150768416263,
"volume_molar": 8.02080926155677,
"formula_full": "Gd4 Zr4 O14",
"formula_reduced": "Gd2Zr2O7",
"formula_anonymous": "A2B2C7",
"energy": -238.4826859,
"energy_per_atom": -10.840122086363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -228.8646859,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0010583,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:45.820000Z",
"spacegroup": 227
},
{
"id": "mp-1097024",
"created_at": "2022-09-04T14:46:39.961598Z",
"structure_string": "Li2 Co4 S8\n1.0\n0.000000 4.807041 4.807041\n4.807041 0.000000 4.807041\n4.807041 4.807041 0.000000\nLi Co S\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Li\n0.625000 0.125000 0.125000 Co\n0.125000 0.125000 0.625000 Co\n0.125000 0.125000 0.125000 Co\n0.125000 0.625000 0.125000 Co\n0.922704 0.359099 0.359099 S\n0.359099 0.359099 0.922704 S\n0.359099 0.359099 0.359099 S\n0.327296 0.890901 0.890901 S\n0.890901 0.327296 0.890901 S\n0.890901 0.890901 0.327296 S\n0.359099 0.922704 0.359099 S\n0.890901 0.890901 0.890901 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Co",
"S"
],
"chemical_system": "Co-Li-S",
"density": 3.783134698009645,
"density_atomic": 0.06301799205077012,
"volume": 222.1587763177375,
"volume_molar": 9.556224443248356,
"formula_full": "Li2 Co4 S8",
"formula_reduced": "Li(CoS2)2",
"formula_anonymous": "AB2C4",
"energy": -76.98118123,
"energy_per_atom": -5.498655802142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.95718123,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.174366,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.147000Z",
"spacegroup": 227
},
{
"id": "mp-14026",
"created_at": "2022-09-04T14:46:40.549282Z",
"structure_string": "Ca4 Ta4 O14\n1.0\n0.000000 5.267616 5.267616\n5.267616 0.000000 5.267616\n5.267616 5.267616 0.000000\nCa Ta O\n4 4 14\ndirect\n0.125000 0.125000 0.625000 Ca\n0.125000 0.625000 0.125000 Ca\n0.625000 0.125000 0.125000 Ca\n0.125000 0.125000 0.125000 Ca\n0.625000 0.625000 0.125000 Ta\n0.625000 0.125000 0.625000 Ta\n0.125000 0.625000 0.625000 Ta\n0.625000 0.625000 0.625000 Ta\n0.308118 0.691882 0.308118 O\n0.558118 0.941882 0.558118 O\n0.308118 0.308118 0.691882 O\n0.691882 0.308118 0.308118 O\n0.308118 0.691882 0.691882 O\n0.691882 0.691882 0.308118 O\n0.941882 0.941882 0.558118 O\n0.558118 0.558118 0.941882 O\n0.000000 0.000000 0.000000 O\n0.250000 0.250000 0.250000 O\n0.691882 0.308118 0.691882 O\n0.941882 0.558118 0.558118 O\n0.558118 0.941882 0.941882 O\n0.941882 0.558118 0.941882 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ca",
"Ta",
"O"
],
"chemical_system": "Ca-O-Ta",
"density": 6.294392484088424,
"density_atomic": 0.07525759937659963,
"volume": 292.3292821221801,
"volume_molar": 8.002036750952364,
"formula_full": "Ca4 Ta4 O14",
"formula_reduced": "Ca2Ta2O7",
"formula_anonymous": "A2B2C7",
"energy": -201.37861804,
"energy_per_atom": -9.153573547272726,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.76061804,
"band_gap": 2.2952,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001087,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:45.034000Z",
"spacegroup": 227
}
]
}