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=12153",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=spacegroup&page=12151",
"results": [
{
"id": "mp-505683",
"created_at": "2022-09-04T14:43:18.811085Z",
"structure_string": "U4 As6 Ru7\n1.0\n-4.176814 4.176814 4.176814\n4.176814 -4.176814 4.176814\n4.176814 4.176814 -4.176814\nU As Ru\n4 6 7\ndirect\n0.000000 0.000000 0.500000 U\n0.500000 0.000000 0.000000 U\n0.000000 0.500000 0.000000 U\n0.500000 0.500000 0.500000 U\n0.309410 0.000000 0.309410 As\n0.000000 0.309410 0.309410 As\n0.000000 0.690590 0.690590 As\n0.309410 0.309410 0.000000 As\n0.690590 0.690590 0.000000 As\n0.690590 0.000000 0.690590 As\n0.750000 0.500000 0.250000 Ru\n0.500000 0.750000 0.250000 Ru\n0.500000 0.250000 0.750000 Ru\n0.750000 0.250000 0.500000 Ru\n0.250000 0.750000 0.500000 Ru\n0.250000 0.500000 0.750000 Ru\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 17,
"nelements": 3,
"elements": [
"U",
"As",
"Ru"
],
"chemical_system": "As-Ru-U",
"density": 12.015950387914705,
"density_atomic": 0.058324835473589444,
"volume": 291.4710322277362,
"volume_molar": 10.325174020811318,
"formula_full": "U4 As6 Ru7",
"formula_reduced": "U4As6Ru7",
"formula_anonymous": "A4B6C7",
"energy": -147.72865115,
"energy_per_atom": -8.689920655882352,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.72865115,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.1515177,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.924000Z",
"spacegroup": 229
},
{
"id": "mp-998890",
"created_at": "2022-09-04T14:43:21.824903Z",
"structure_string": "Cu1\n1.0\n-1.436327 1.436327 1.436327\n1.436327 -1.436327 1.436327\n1.436327 1.436327 -1.436327\nCu\n1\ndirect\n0.000000 0.000000 0.000000 Cu\n",
"nsites": 1,
"nelements": 1,
"elements": [
"Cu"
],
"chemical_system": "Cu",
"density": 8.902610058969953,
"density_atomic": 0.08436844321442166,
"volume": 11.852772931444388,
"volume_molar": 7.137906698947594,
"formula_full": "Cu1",
"formula_reduced": "Cu",
"formula_anonymous": "A",
"energy": -4.06256665,
"energy_per_atom": -4.06256665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.06256665,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004595,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.329000Z",
"spacegroup": 229
},
{
"id": "mp-1191116",
"created_at": "2022-09-04T14:43:23.044279Z",
"structure_string": "Gd6 Ga4 Ni12\n1.0\n-4.466884 4.466884 4.466884\n4.466884 -4.466884 4.466884\n4.466884 4.466884 -4.466884\nGd Ga Ni\n6 4 12\ndirect\n0.710359 0.710359 0.000000 Gd\n0.289641 0.000000 0.289641 Gd\n0.000000 0.289641 0.289641 Gd\n0.289641 0.289641 0.000000 Gd\n0.710359 0.000000 0.710359 Gd\n0.000000 0.710359 0.710359 Gd\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.338606 0.338606 0.677211 Ni\n0.661394 0.000000 0.338606 Ni\n0.000000 0.661394 0.338606 Ni\n0.661394 0.338606 0.000000 Ni\n0.338606 0.677211 0.338606 Ni\n0.000000 0.338606 0.661394 Ni\n0.338606 0.661394 0.000000 Ni\n0.338606 0.000000 0.661394 Ni\n0.677211 0.338606 0.338606 Ni\n0.661394 0.661394 0.322789 Ni\n0.661394 0.322789 0.661394 Ni\n0.322789 0.661394 0.661394 Ni\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Gd",
"Ga",
"Ni"
],
"chemical_system": "Ga-Gd-Ni",
"density": 8.974123983648804,
"density_atomic": 0.0617090223623276,
"volume": 356.51188688140127,
"volume_molar": 9.758930751877253,
"formula_full": "Gd6 Ga4 Ni12",
"formula_reduced": "Gd3(GaNi3)2",
"formula_anonymous": "A2B3C6",
"energy": -177.47918986,
"energy_per_atom": -8.067235902727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.47918986,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 43.5583953,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.841000Z",
"spacegroup": 229
},
{
"id": "mp-20471",
"created_at": "2022-09-04T14:43:22.953048Z",
"structure_string": "U4 Si6 Tc7\n1.0\n-4.109937 4.109937 4.109937\n4.109937 -4.109937 4.109937\n4.109937 4.109937 -4.109937\nU Si Tc\n4 6 7\ndirect\n0.500000 0.500000 0.500000 U\n0.000000 0.500000 0.000000 U\n0.500000 0.000000 0.000000 U\n0.000000 0.000000 0.500000 U\n0.690118 0.000000 0.690118 Si\n0.690118 0.690118 0.000000 Si\n0.309882 0.309882 0.000000 Si\n0.000000 0.690118 0.690118 Si\n0.000000 0.309882 0.309882 Si\n0.309882 0.000000 0.309882 Si\n0.500000 0.750000 0.250000 Tc\n0.750000 0.250000 0.500000 Tc\n0.250000 0.750000 0.500000 Tc\n0.250000 0.500000 0.750000 Tc\n0.000000 0.000000 0.000000 Tc\n0.500000 0.250000 0.750000 Tc\n0.750000 0.500000 0.250000 Tc\n",
"nsites": 17,
"nelements": 3,
"elements": [
"U",
"Si",
"Tc"
],
"chemical_system": "Si-Tc-U",
"density": 10.803202146721695,
"density_atomic": 0.061218605952642,
"volume": 277.6933537681502,
"volume_molar": 9.837108614754571,
"formula_full": "U4 Si6 Tc7",
"formula_reduced": "U4Si6Tc7",
"formula_anonymous": "A4B6C7",
"energy": -160.25625283,
"energy_per_atom": -9.426838401764705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.25625283,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0520335,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.088000Z",
"spacegroup": 229
},
{
"id": "mp-556068",
"created_at": "2022-09-04T14:43:24.140187Z",
"structure_string": "Si24 O48\n1.0\n-9.230261 9.230261 9.230261\n9.230261 -9.230261 9.230261\n9.230261 9.230261 -9.230261\nSi O\n24 48\ndirect\n0.424293 0.120885 0.696591 Si\n0.424293 0.696591 0.120885 Si\n0.879115 0.303409 0.575707 Si\n0.120885 0.424293 0.696591 Si\n0.424293 0.303409 0.727702 Si\n0.303409 0.575707 0.879115 Si\n0.303409 0.879115 0.575707 Si\n0.696591 0.575707 0.272298 Si\n0.303409 0.727702 0.424293 Si\n0.879115 0.575707 0.303409 Si\n0.696591 0.120885 0.424293 Si\n0.696591 0.424293 0.120885 Si\n0.575707 0.272298 0.696591 Si\n0.424293 0.727702 0.303409 Si\n0.727702 0.424293 0.303409 Si\n0.272298 0.696591 0.575707 Si\n0.575707 0.879115 0.303409 Si\n0.696591 0.272298 0.575707 Si\n0.575707 0.303409 0.879115 Si\n0.575707 0.696591 0.272298 Si\n0.727702 0.303409 0.424293 Si\n0.272298 0.575707 0.696591 Si\n0.303409 0.424293 0.727702 Si\n0.120885 0.696591 0.424293 Si\n0.647404 0.000000 0.352596 O\n0.351762 0.851762 0.500000 O\n0.322037 0.677963 0.500000 O\n0.677963 0.500000 0.322037 O\n0.352596 0.352596 0.705191 O\n0.322037 0.822037 0.644073 O\n0.705191 0.352596 0.352596 O\n0.822037 0.177963 0.500000 O\n0.355927 0.677963 0.177963 O\n0.851762 0.500000 0.351762 O\n0.500000 0.822037 0.177963 O\n0.177963 0.822037 0.500000 O\n0.648238 0.148238 0.500000 O\n0.822037 0.500000 0.177963 O\n0.647404 0.352596 0.000000 O\n0.000000 0.352596 0.647404 O\n0.500000 0.322037 0.677963 O\n0.647404 0.294809 0.647404 O\n0.351762 0.500000 0.851762 O\n0.500000 0.648238 0.148238 O\n0.822037 0.644073 0.322037 O\n0.677963 0.177963 0.355927 O\n0.677963 0.355927 0.177963 O\n0.644073 0.322037 0.822037 O\n0.352596 0.000000 0.647404 O\n0.500000 0.677963 0.322037 O\n0.500000 0.851762 0.351762 O\n0.177963 0.355927 0.677963 O\n0.322037 0.644073 0.822037 O\n0.644073 0.822037 0.322037 O\n0.177963 0.500000 0.822037 O\n0.294809 0.647404 0.647404 O\n0.647404 0.647404 0.294809 O\n0.000000 0.647404 0.352596 O\n0.352596 0.705191 0.352596 O\n0.355927 0.177963 0.677963 O\n0.177963 0.677963 0.355927 O\n0.677963 0.322037 0.500000 O\n0.322037 0.500000 0.677963 O\n0.500000 0.177963 0.822037 O\n0.648238 0.500000 0.148238 O\n0.500000 0.351762 0.851762 O\n0.822037 0.322037 0.644073 O\n0.851762 0.351762 0.500000 O\n0.148238 0.500000 0.648238 O\n0.148238 0.648238 0.500000 O\n0.500000 0.148238 0.648238 O\n0.352596 0.647404 0.000000 O\n",
"nsites": 72,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 0.7612361586770264,
"density_atomic": 0.022889197181654646,
"volume": 3145.5886997079538,
"volume_molar": 26.309969337092593,
"formula_full": "Si24 O48",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -593.23513133,
"energy_per_atom": -8.239376824027778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -560.25913133,
"band_gap": 6.290299999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.021083,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.120000Z",
"spacegroup": 229
},
{
"id": "mp-570148",
"created_at": "2022-09-04T14:43:33.391918Z",
"structure_string": "Y11 Ni60 C6\n1.0\n-6.231504 6.231504 6.231504\n6.231504 -6.231504 6.231504\n6.231504 6.231504 -6.231504\nY Ni C\n11 60 6\ndirect\n0.000000 0.000000 0.336869 Y\n0.000000 0.336869 0.000000 Y\n0.336869 0.000000 0.000000 Y\n0.663131 0.663131 0.663131 Y\n0.000000 0.000000 0.663131 Y\n0.000000 0.663131 0.000000 Y\n0.663131 0.000000 0.000000 Y\n0.336869 0.336869 0.336869 Y\n0.500000 0.500000 0.000000 Y\n0.500000 0.000000 0.500000 Y\n0.000000 0.500000 0.500000 Y\n0.000000 0.766285 0.418264 Ni\n0.233715 0.233715 0.651978 Ni\n0.766285 0.000000 0.418264 Ni\n0.000000 0.418264 0.766285 Ni\n0.766285 0.418264 0.000000 Ni\n0.233715 0.651978 0.233715 Ni\n0.651978 0.233715 0.233715 Ni\n0.418264 0.766285 0.000000 Ni\n0.418264 0.000000 0.766285 Ni\n0.348022 0.581736 0.581736 Ni\n0.581736 0.581736 0.348022 Ni\n0.581736 0.348022 0.581736 Ni\n0.000000 0.233715 0.581736 Ni\n0.766285 0.766285 0.348022 Ni\n0.233715 0.000000 0.581736 Ni\n0.000000 0.581736 0.233715 Ni\n0.233715 0.581736 0.000000 Ni\n0.766285 0.348022 0.766285 Ni\n0.348022 0.766285 0.766285 Ni\n0.581736 0.233715 0.000000 Ni\n0.581736 0.000000 0.233715 Ni\n0.651978 0.418264 0.418264 Ni\n0.418264 0.418264 0.651978 Ni\n0.418264 0.651978 0.418264 Ni\n0.146923 0.321857 0.468780 Ni\n0.678143 0.825066 0.146923 Ni\n0.174934 0.853077 0.321857 Ni\n0.853077 0.174934 0.321857 Ni\n0.321857 0.146923 0.468780 Ni\n0.825066 0.678143 0.146923 Ni\n0.853077 0.321857 0.174934 Ni\n0.321857 0.468780 0.146923 Ni\n0.825066 0.146923 0.678143 Ni\n0.146923 0.468780 0.321857 Ni\n0.678143 0.146923 0.825066 Ni\n0.174934 0.321857 0.853077 Ni\n0.146923 0.678143 0.825066 Ni\n0.321857 0.174934 0.853077 Ni\n0.468780 0.146923 0.321857 Ni\n0.146923 0.825066 0.678143 Ni\n0.321857 0.853077 0.174934 Ni\n0.468780 0.321857 0.146923 Ni\n0.853077 0.678143 0.531220 Ni\n0.678143 0.531220 0.853077 Ni\n0.531220 0.853077 0.678143 Ni\n0.853077 0.531220 0.678143 Ni\n0.678143 0.853077 0.531220 Ni\n0.531220 0.678143 0.853077 Ni\n0.858487 0.858487 0.000000 Ni\n0.141513 0.000000 0.141513 Ni\n0.000000 0.141513 0.141513 Ni\n0.141513 0.141513 0.000000 Ni\n0.858487 0.000000 0.858487 Ni\n0.000000 0.858487 0.858487 Ni\n0.750000 0.250000 0.500000 Ni\n0.750000 0.500000 0.250000 Ni\n0.500000 0.250000 0.750000 Ni\n0.250000 0.500000 0.750000 Ni\n0.250000 0.750000 0.500000 Ni\n0.500000 0.750000 0.250000 Ni\n0.711572 0.711572 0.000000 C\n0.288428 0.000000 0.288428 C\n0.000000 0.288428 0.288428 C\n0.288428 0.288428 0.000000 C\n0.711572 0.000000 0.711572 C\n0.000000 0.711572 0.711572 C\n",
"nsites": 77,
"nelements": 3,
"elements": [
"Y",
"Ni",
"C"
],
"chemical_system": "C-Ni-Y",
"density": 7.842992288049975,
"density_atomic": 0.07955218259395391,
"volume": 967.9181323411246,
"volume_molar": 7.570050957291638,
"formula_full": "Y11 Ni60 C6",
"formula_reduced": "Y11(Ni10C)6",
"formula_anonymous": "A6B11C60",
"energy": -493.54781028,
"energy_per_atom": -6.409711821818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -493.54781028,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.1024977,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.003000Z",
"spacegroup": 229
},
{
"id": "mp-1212255",
"created_at": "2022-09-04T14:43:36.982145Z",
"structure_string": "Ho4 Ga12 Pt1\n1.0\n-4.318039 4.318039 4.318039\n4.318039 -4.318039 4.318039\n4.318039 4.318039 -4.318039\nHo Ga Pt\n4 12 1\ndirect\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.500000 Ho\n0.000000 0.500000 0.000000 Ho\n0.500000 0.000000 0.000000 Ho\n0.000000 0.296104 0.296104 Ga\n0.000000 0.703896 0.703896 Ga\n0.296104 0.000000 0.296104 Ga\n0.703896 0.000000 0.703896 Ga\n0.296104 0.296104 0.000000 Ga\n0.703896 0.703896 0.000000 Ga\n0.500000 0.750000 0.250000 Ga\n0.500000 0.250000 0.750000 Ga\n0.250000 0.500000 0.750000 Ga\n0.750000 0.500000 0.250000 Ga\n0.750000 0.250000 0.500000 Ga\n0.250000 0.750000 0.500000 Ga\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Ho",
"Ga",
"Pt"
],
"chemical_system": "Ga-Ho-Pt",
"density": 8.72160915023818,
"density_atomic": 0.05278727563381688,
"volume": 322.0473077248443,
"volume_molar": 11.408318932341457,
"formula_full": "Ho4 Ga12 Pt1",
"formula_reduced": "Ho4Ga12Pt",
"formula_anonymous": "AB4C12",
"energy": -71.26800158,
"energy_per_atom": -4.192235387058823,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.26800158,
"band_gap": 0.2188999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.4e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.469000Z",
"spacegroup": 229
},
{
"id": "mp-1189966",
"created_at": "2022-09-04T14:43:38.982762Z",
"structure_string": "Dy4 Ga12 Ni1\n1.0\n-4.304109 4.304109 4.304109\n4.304109 -4.304109 4.304109\n4.304109 4.304109 -4.304109\nDy Ga Ni\n4 12 1\ndirect\n0.000000 0.000000 0.500000 Dy\n0.000000 0.500000 0.000000 Dy\n0.500000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Dy\n0.750000 0.250000 0.500000 Ga\n0.750000 0.500000 0.250000 Ga\n0.500000 0.250000 0.750000 Ga\n0.250000 0.500000 0.750000 Ga\n0.250000 0.750000 0.500000 Ga\n0.500000 0.750000 0.250000 Ga\n0.710547 0.710547 0.000000 Ga\n0.289453 0.000000 0.289453 Ga\n0.000000 0.289453 0.289453 Ga\n0.289453 0.289453 0.000000 Ga\n0.710547 0.000000 0.710547 Ga\n0.000000 0.710547 0.710547 Ga\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Dy",
"Ga",
"Ni"
],
"chemical_system": "Dy-Ga-Ni",
"density": 8.045844432674174,
"density_atomic": 0.053301465092896266,
"volume": 318.9405764057632,
"volume_molar": 11.298264971712006,
"formula_full": "Dy4 Ga12 Ni1",
"formula_reduced": "Dy4Ga12Ni",
"formula_anonymous": "AB4C12",
"energy": -70.24996239,
"energy_per_atom": -4.132350728823529,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.24996239,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0066454,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.978000Z",
"spacegroup": 229
},
{
"id": "mp-1105833",
"created_at": "2022-09-04T14:43:39.331114Z",
"structure_string": "Hf4 Co7 Ge6\n1.0\n3.916585 3.916585 3.916585\n3.916585 -3.916585 -3.916585\n-3.916585 3.916585 -3.916585\nHf Co Ge\n4 7 6\ndirect\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.500000 Hf\n0.000000 0.500000 0.000000 Hf\n0.500000 0.000000 0.000000 Hf\n0.500000 0.750000 0.250000 Co\n0.250000 0.500000 0.750000 Co\n0.750000 0.250000 0.500000 Co\n0.750000 0.500000 0.250000 Co\n0.500000 0.250000 0.750000 Co\n0.250000 0.750000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.316629 0.316629 Ge\n0.316629 0.000000 0.316629 Ge\n0.316629 0.316629 0.000000 Ge\n0.000000 0.683371 0.683371 Ge\n0.683371 0.000000 0.683371 Ge\n0.683371 0.683371 0.000000 Ge\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Hf",
"Co",
"Ge"
],
"chemical_system": "Co-Ge-Hf",
"density": 10.79542804117807,
"density_atomic": 0.0707401963899765,
"volume": 240.315985359758,
"volume_molar": 8.51303935714448,
"formula_full": "Hf4 Co7 Ge6",
"formula_reduced": "Hf4Co7Ge6",
"formula_anonymous": "A4B6C7",
"energy": -127.39380128,
"energy_per_atom": -7.493753016470588,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.39380128,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7279114,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.578000Z",
"spacegroup": 229
},
{
"id": "mp-1191661",
"created_at": "2022-09-04T14:43:39.582014Z",
"structure_string": "Dy6 Ga4 Ni12\n1.0\n-4.453310 4.453310 4.453310\n4.453310 -4.453310 4.453310\n4.453310 4.453310 -4.453310\nDy Ga Ni\n6 4 12\ndirect\n0.704758 0.704758 0.000000 Dy\n0.295242 0.000000 0.295242 Dy\n0.000000 0.295242 0.295242 Dy\n0.295242 0.295242 0.000000 Dy\n0.704758 0.000000 0.704758 Dy\n0.000000 0.704758 0.704758 Dy\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.335889 0.335889 0.671779 Ni\n0.664111 0.000000 0.335889 Ni\n0.000000 0.664111 0.335889 Ni\n0.664111 0.335889 0.000000 Ni\n0.335889 0.671779 0.335889 Ni\n0.000000 0.335889 0.664111 Ni\n0.335889 0.664111 0.000000 Ni\n0.335889 0.000000 0.664111 Ni\n0.671779 0.335889 0.335889 Ni\n0.664111 0.664111 0.328221 Ni\n0.664111 0.328221 0.664111 Ni\n0.328221 0.664111 0.664111 Ni\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Dy",
"Ga",
"Ni"
],
"chemical_system": "Dy-Ga-Ni",
"density": 9.204500113585597,
"density_atomic": 0.06227502430937492,
"volume": 353.27164050079875,
"volume_molar": 9.67023429823603,
"formula_full": "Dy6 Ga4 Ni12",
"formula_reduced": "Dy3(GaNi3)2",
"formula_anonymous": "A2B3C6",
"energy": -121.31416524,
"energy_per_atom": -5.514280238181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.31416524,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1975018,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.342000Z",
"spacegroup": 229
},
{
"id": "mp-1147629",
"created_at": "2022-09-04T14:43:40.133338Z",
"structure_string": "Cu3 P1 F12\n1.0\n6.207012 0.000000 -2.194510\n-3.103506 5.375431 -2.194510\n0.000000 0.000000 6.583531\nCu P F\n3 1 12\ndirect\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 P\n0.500000 0.250000 0.750000 F\n0.786370 0.786370 0.000000 F\n0.786370 0.000000 0.786370 F\n0.213630 0.000000 0.213630 F\n0.000000 0.213630 0.213630 F\n0.213630 0.213630 0.000000 F\n0.000000 0.786370 0.786370 F\n0.500000 0.750000 0.250000 F\n0.750000 0.500000 0.250000 F\n0.250000 0.500000 0.750000 F\n0.750000 0.250000 0.500000 F\n0.250000 0.750000 0.500000 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Cu",
"P",
"F"
],
"chemical_system": "Cu-F-P",
"density": 3.398705159707785,
"density_atomic": 0.07283920905232652,
"volume": 219.6619129747257,
"volume_molar": 8.26771849715418,
"formula_full": "Cu3 P1 F12",
"formula_reduced": "Cu3PF12",
"formula_anonymous": "AB3C12",
"energy": -75.29680477,
"energy_per_atom": -4.706050298125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.75280477,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0253419,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.956000Z",
"spacegroup": 229
},
{
"id": "mp-1105477",
"created_at": "2022-09-04T14:43:41.776024Z",
"structure_string": "La1 Mn3 V4 O12\n1.0\n3.854483 3.854483 3.854483\n3.854483 -3.854483 -3.854483\n-3.854483 3.854483 -3.854483\nLa Mn V O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.500000 V\n0.500000 0.000000 0.000000 V\n0.749198 0.498396 0.749198 O\n0.250802 0.501604 0.250802 O\n0.250802 0.000000 0.749198 O\n0.749198 0.000000 0.250802 O\n0.000000 0.250802 0.749198 O\n0.000000 0.749198 0.250802 O\n0.501604 0.250802 0.250802 O\n0.498396 0.749198 0.749198 O\n0.250802 0.250802 0.501604 O\n0.749198 0.749198 0.498396 O\n0.250802 0.749198 0.000000 O\n0.749198 0.250802 0.000000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"La",
"Mn",
"V",
"O"
],
"chemical_system": "La-Mn-O-V",
"density": 5.070666099732257,
"density_atomic": 0.08731153039699785,
"volume": 229.06482006513642,
"volume_molar": 6.897302947981618,
"formula_full": "La1 Mn3 V4 O12",
"formula_reduced": "LaMn3V4O12",
"formula_anonymous": "AB3C4D12",
"energy": -174.00711994,
"energy_per_atom": -8.700355996999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.95911994,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.021906,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:14.167000Z",
"spacegroup": 229
}
]
}