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=id&page=10381",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=id&page=10379",
"results": [
{
"id": "mp-756172",
"created_at": "2022-09-04T14:40:02.996002Z",
"structure_string": "Mn6 Nb2 O16\n1.0\n2.958669 -5.124565 0.000000\n2.958669 5.124565 0.000000\n0.000000 0.000000 9.325998\nMn Nb O\n6 2 16\ndirect\n0.167894 0.832106 0.214239 Mn\n0.167894 0.335788 0.214239 Mn\n0.664212 0.832106 0.214239 Mn\n0.335788 0.167894 0.714239 Mn\n0.832106 0.664212 0.714239 Mn\n0.832106 0.167894 0.714239 Mn\n0.333333 0.666667 0.497838 Nb\n0.666667 0.333333 0.997838 Nb\n0.166974 0.833026 0.596945 O\n0.041111 0.520555 0.335903 O\n0.333333 0.666667 0.112756 O\n0.000000 0.000000 0.309060 O\n0.000000 0.000000 0.809060 O\n0.166974 0.333948 0.596945 O\n0.479445 0.958889 0.335903 O\n0.479445 0.520555 0.335903 O\n0.333948 0.166974 0.096945 O\n0.666052 0.833026 0.596945 O\n0.520555 0.479445 0.835903 O\n0.520555 0.041111 0.835903 O\n0.666667 0.333333 0.612756 O\n0.833026 0.666052 0.096945 O\n0.958889 0.479445 0.835903 O\n0.833026 0.166974 0.096945 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mn",
"Nb",
"O"
],
"chemical_system": "Mn-Nb-O",
"density": 4.529682119345983,
"density_atomic": 0.08486576699686747,
"volume": 282.7995415499618,
"volume_molar": 7.096077691988911,
"formula_full": "Mn6 Nb2 O16",
"formula_reduced": "Mn3NbO8",
"formula_anonymous": "AB3C8",
"energy": -205.2073895,
"energy_per_atom": -8.550307895833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.2073895,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0001978,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.722000Z",
"spacegroup": 186
},
{
"id": "mp-756173",
"created_at": "2022-09-04T14:39:18.234815Z",
"structure_string": "Li10 Fe2 S8\n1.0\n5.870959 0.000000 0.000000\n0.000000 7.830569 0.000000\n0.000000 0.000000 7.942456\nLi Fe S\n10 2 8\ndirect\n0.253335 0.757481 0.787636 Li\n0.253335 0.242519 0.787636 Li\n0.796213 0.500000 0.000000 Li\n0.253335 0.757481 0.212364 Li\n0.253335 0.242519 0.212364 Li\n0.746665 0.742519 0.287636 Li\n0.746665 0.257481 0.287636 Li\n0.203787 0.000000 0.500000 Li\n0.746665 0.742519 0.712364 Li\n0.746665 0.257481 0.712364 Li\n0.771445 0.000000 0.000000 Fe\n0.228555 0.500000 0.500000 Fe\n0.984045 0.000000 0.760740 S\n0.557087 0.755893 0.000000 S\n0.557087 0.244107 0.000000 S\n0.984045 0.000000 0.239260 S\n0.015955 0.500000 0.260740 S\n0.442913 0.744107 0.500000 S\n0.442913 0.255893 0.500000 S\n0.015955 0.500000 0.739260 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Fe",
"S"
],
"chemical_system": "Fe-Li-S",
"density": 1.9901649504580838,
"density_atomic": 0.05477379220062513,
"volume": 365.1381289567119,
"volume_molar": 10.994566047101758,
"formula_full": "Li10 Fe2 S8",
"formula_reduced": "Li5FeS4",
"formula_anonymous": "AB4C5",
"energy": -94.4656196,
"energy_per_atom": -4.72328098,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.4416196,
"band_gap": 0.5527,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.9995094,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.052000Z",
"spacegroup": 59
},
{
"id": "mp-756174",
"created_at": "2022-09-04T14:39:38.501211Z",
"structure_string": "Li2 V2 Si1 Ge1 O10\n1.0\n6.382862 0.000000 0.000000\n0.000000 4.653620 0.000000\n0.000000 0.275576 6.476360\nLi V Si Ge O\n2 2 1 1 10\ndirect\n0.257925 0.000302 0.508098 Li\n0.742075 0.000302 0.508098 Li\n0.000000 0.389319 0.755798 V\n0.500000 0.611192 0.236858 V\n0.500000 0.498480 0.740464 Si\n0.000000 0.500795 0.253750 Ge\n0.500000 0.668341 0.958718 O\n0.000000 0.739836 0.730587 O\n0.710498 0.294099 0.729861 O\n0.289502 0.294099 0.729861 O\n0.500000 0.736198 0.546569 O\n0.000000 0.248263 0.465084 O\n0.220820 0.730225 0.265500 O\n0.779180 0.730225 0.265500 O\n0.500000 0.261337 0.275116 O\n0.000000 0.296985 0.030135 O\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Li",
"V",
"Si",
"Ge",
"O"
],
"chemical_system": "Ge-Li-O-Si-V",
"density": 3.249816537328754,
"density_atomic": 0.08317305021049341,
"volume": 192.37000397974322,
"volume_molar": 7.2404952622985865,
"formula_full": "Li2 V2 Si1 Ge1 O10",
"formula_reduced": "Li2V2SiGeO10",
"formula_anonymous": "ABC2D2E10",
"energy": -121.08246821,
"energy_per_atom": -7.567654263125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.81246821,
"band_gap": 1.7448,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017582,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.633000Z",
"spacegroup": 6
},
{
"id": "mp-756175",
"created_at": "2022-09-04T14:41:15.214731Z",
"structure_string": "Zr4 Bi4 O14\n1.0\n0.000000 5.413184 5.413184\n5.413184 0.000000 5.413184\n5.413184 5.413184 0.000000\nZr Bi O\n4 4 14\ndirect\n0.125000 0.125000 0.125000 Zr\n0.125000 0.125000 0.625000 Zr\n0.625000 0.125000 0.125000 Zr\n0.125000 0.625000 0.125000 Zr\n0.625000 0.625000 0.125000 Bi\n0.625000 0.125000 0.625000 Bi\n0.625000 0.625000 0.625000 Bi\n0.125000 0.625000 0.625000 Bi\n0.040618 0.040618 0.459382 O\n0.209382 0.209382 0.790618 O\n0.209382 0.790618 0.790618 O\n0.209382 0.790618 0.209382 O\n0.500000 0.500000 0.500000 O\n0.790618 0.209382 0.790618 O\n0.790618 0.790618 0.209382 O\n0.790618 0.209382 0.209382 O\n0.459382 0.459382 0.040618 O\n0.459382 0.040618 0.040618 O\n0.040618 0.459382 0.040618 O\n0.459382 0.040618 0.459382 O\n0.040618 0.459382 0.459382 O\n0.750000 0.750000 0.750000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Zr",
"Bi",
"O"
],
"chemical_system": "Bi-O-Zr",
"density": 7.45791525387328,
"density_atomic": 0.06934806007084533,
"volume": 317.2403089217637,
"volume_molar": 8.683935432148841,
"formula_full": "Zr4 Bi4 O14",
"formula_reduced": "Zr2Bi2O7",
"formula_anonymous": "A2B2C7",
"energy": -179.95612146,
"energy_per_atom": -8.179823702727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.33812146,
"band_gap": 2.7929,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036705,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.190000Z",
"spacegroup": 227
},
{
"id": "mp-756176",
"created_at": "2022-09-04T14:45:13.703892Z",
"structure_string": "Li8 Cr4 S12\n1.0\n5.284893 3.057048 0.000000\n-5.284893 3.057048 0.000000\n0.000000 2.084337 11.879085\nLi Cr S\n8 4 12\ndirect\n0.835442 0.675996 0.498828 Li\n0.000000 0.500000 0.000000 Li\n0.914867 0.085133 0.250000 Li\n0.500000 0.000000 0.500000 Li\n0.324004 0.164558 0.001172 Li\n0.675996 0.835442 0.998828 Li\n0.085133 0.914867 0.750000 Li\n0.164558 0.324004 0.501172 Li\n0.756037 0.243963 0.750000 Cr\n0.577577 0.422423 0.250000 Cr\n0.422423 0.577577 0.750000 Cr\n0.243963 0.756037 0.250000 Cr\n0.949893 0.765674 0.134802 S\n0.689559 0.511367 0.862851 S\n0.873380 0.411098 0.362226 S\n0.488633 0.310441 0.637149 S\n0.765674 0.949893 0.634802 S\n0.411098 0.873380 0.862226 S\n0.588902 0.126620 0.137774 S\n0.234326 0.050107 0.365198 S\n0.511367 0.689559 0.362851 S\n0.126620 0.588902 0.637774 S\n0.310441 0.488633 0.137149 S\n0.050107 0.234326 0.865198 S\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Cr",
"S"
],
"chemical_system": "Cr-Li-S",
"density": 2.804584862167193,
"density_atomic": 0.06252587808528147,
"volume": 383.8410708485448,
"volume_molar": 9.631437325496123,
"formula_full": "Li8 Cr4 S12",
"formula_reduced": "Li2CrS3",
"formula_anonymous": "AB2C3",
"energy": -131.76835596,
"energy_per_atom": -5.490348165,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.73235596,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000697,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.416000Z",
"spacegroup": 15
},
{
"id": "mp-756177",
"created_at": "2022-09-04T14:47:59.712681Z",
"structure_string": "Li4 Zr1 Nb1 Te2 O12\n1.0\n5.262621 0.000000 0.000000\n-0.001345 5.573230 0.000000\n0.000012 -0.613041 7.630440\nLi Zr Nb Te O\n4 1 1 2 12\ndirect\n0.497187 0.941120 0.780120 Li\n0.504727 0.946548 0.277097 Li\n0.001340 0.436651 0.279178 Li\n0.997332 0.441674 0.778705 Li\n0.000722 0.993082 0.002758 Zr\n0.499480 0.494435 0.502909 Nb\n0.500538 0.497269 0.001656 Te\n0.999030 0.993211 0.501915 Te\n0.816569 0.329986 0.558199 O\n0.629854 0.511498 0.242814 O\n0.673614 0.822664 0.556851 O\n0.869385 0.020404 0.256385 O\n0.793175 0.680658 0.925874 O\n0.335311 0.807512 0.057892 O\n0.680863 0.204261 0.928218 O\n0.131070 0.012733 0.745637 O\n0.195424 0.330803 0.059771 O\n0.370997 0.511131 0.754473 O\n0.314627 0.194567 0.430021 O\n0.188751 0.687392 0.430728 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Li",
"Zr",
"Nb",
"Te",
"O"
],
"chemical_system": "Li-Nb-O-Te-Zr",
"density": 4.890275420781803,
"density_atomic": 0.08936580119581,
"volume": 223.79925802016666,
"volume_molar": 6.7387531689050135,
"formula_full": "Li4 Zr1 Nb1 Te2 O12",
"formula_reduced": "Li4ZrNb(TeO6)2",
"formula_anonymous": "ABC2D4E12",
"energy": -139.46661289,
"energy_per_atom": -6.9733306445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.22261289,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006531,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.649000Z",
"spacegroup": 1
},
{
"id": "mp-756178",
"created_at": "2022-09-04T14:39:39.682381Z",
"structure_string": "Li2 Ti2 V2 O10\n1.0\n4.643776 -4.780921 0.000000\n4.643776 4.780921 0.000000\n0.000000 0.000000 4.600665\nLi Ti V O\n2 2 2 10\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.250000 0.250000 0.500000 Ti\n0.750000 0.750000 0.500000 Ti\n0.750000 0.250000 0.621900 V\n0.250000 0.750000 0.378100 V\n0.257668 0.024994 0.271994 O\n0.750000 0.250000 0.264784 O\n0.475006 0.242332 0.728006 O\n0.024994 0.257668 0.728006 O\n0.242332 0.475006 0.271994 O\n0.757668 0.524994 0.728006 O\n0.975006 0.742332 0.271994 O\n0.524994 0.757668 0.271994 O\n0.250000 0.750000 0.735216 O\n0.742332 0.975006 0.728006 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Ti",
"V",
"O"
],
"chemical_system": "Li-O-Ti-V",
"density": 3.019717358284142,
"density_atomic": 0.0783225007988279,
"volume": 204.28356904864614,
"volume_molar": 7.688902548538289,
"formula_full": "Li2 Ti2 V2 O10",
"formula_reduced": "LiTiVO5",
"formula_anonymous": "ABCD5",
"energy": -131.22779971,
"energy_per_atom": -8.201737481875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.95779971,
"band_gap": 1.5071000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000596,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.648000Z",
"spacegroup": 67
},
{
"id": "mp-756179",
"created_at": "2022-09-04T14:42:03.902836Z",
"structure_string": "Li2 Cr3 Fe1 O8\n1.0\n5.095302 -2.954746 0.000000\n5.095302 2.954746 0.000000\n3.381855 0.000000 4.822414\nLi Cr Fe O\n2 3 1 8\ndirect\n0.875558 0.875558 0.875558 Li\n0.499763 0.499763 0.499763 Li\n0.988783 0.502452 0.502452 Cr\n0.502452 0.988783 0.502452 Cr\n0.502452 0.502452 0.988783 Cr\n0.119407 0.119407 0.119407 Fe\n0.739335 0.739335 0.739335 O\n0.751433 0.751433 0.286233 O\n0.751433 0.286233 0.751433 O\n0.286233 0.751433 0.751433 O\n0.723879 0.251698 0.251698 O\n0.251698 0.723879 0.251698 O\n0.251698 0.251698 0.723879 O\n0.255874 0.255874 0.255874 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O",
"density": 4.044943681879722,
"density_atomic": 0.09641474685585678,
"volume": 145.2060027801604,
"volume_molar": 6.2460784852791225,
"formula_full": "Li2 Cr3 Fe1 O8",
"formula_reduced": "Li2Cr3FeO8",
"formula_anonymous": "AB2C3D8",
"energy": -110.21401108,
"energy_per_atom": -7.872429362857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.46501108,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9998504,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.923000Z",
"spacegroup": 160
},
{
"id": "mp-756180",
"created_at": "2022-09-04T14:43:20.191438Z",
"structure_string": "Ba2 Hf7 O16\n1.0\n9.227837 -3.233704 0.000000\n9.227837 3.233704 0.000000\n8.094652 0.000000 5.485109\nBa Hf O\n2 7 16\ndirect\n0.333917 0.333917 0.333917 Ba\n0.666083 0.666083 0.666083 Ba\n0.000000 0.000000 0.000000 Hf\n0.885958 0.248216 0.515911 Hf\n0.484089 0.114042 0.751784 Hf\n0.751784 0.484089 0.114042 Hf\n0.248216 0.515911 0.885958 Hf\n0.515911 0.885958 0.248216 Hf\n0.114042 0.751784 0.484089 Hf\n0.233204 0.233204 0.233204 O\n0.961091 0.215539 0.687382 O\n0.851054 0.150282 0.410815 O\n0.589185 0.148946 0.849718 O\n0.312618 0.038909 0.784461 O\n0.784461 0.312618 0.038909 O\n0.849718 0.589185 0.148946 O\n0.433016 0.433016 0.433016 O\n0.566984 0.566984 0.566984 O\n0.150282 0.410815 0.851054 O\n0.215539 0.687382 0.961091 O\n0.687382 0.961091 0.215539 O\n0.410815 0.851054 0.150282 O\n0.148946 0.849718 0.589185 O\n0.038909 0.784461 0.312618 O\n0.766796 0.766796 0.766796 O\n",
"nsites": 25,
"nelements": 3,
"elements": [
"Ba",
"Hf",
"O"
],
"chemical_system": "Ba-Hf-O",
"density": 9.029668685142601,
"density_atomic": 0.07637031330949527,
"volume": 327.35232993854567,
"volume_molar": 7.885447236015537,
"formula_full": "Ba2 Hf7 O16",
"formula_reduced": "Ba2Hf7O16",
"formula_anonymous": "A2B7C16",
"energy": -249.75281951,
"energy_per_atom": -9.9901127804,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -238.76081951,
"band_gap": 4.0367,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003092,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.263000Z",
"spacegroup": 148
},
{
"id": "mp-756181",
"created_at": "2022-09-04T14:48:26.217638Z",
"structure_string": "Li4 Ni3 Sb1 P4 O16\n1.0\n6.191152 0.000000 0.000000\n0.000000 4.765554 0.000000\n0.000000 0.121054 10.462993\nLi Ni Sb P O\n4 3 1 4 16\ndirect\n0.261312 0.999872 0.008399 Li\n0.738688 0.999872 0.008399 Li\n0.738004 0.506053 0.492611 Li\n0.261996 0.506053 0.492611 Li\n0.500000 0.979854 0.273323 Ni\n0.500000 0.552504 0.791043 Ni\n0.000000 0.471044 0.224823 Ni\n0.000000 0.020484 0.718003 Sb\n0.000000 0.907373 0.394673 P\n0.000000 0.584395 0.923096 P\n0.500000 0.415959 0.100399 P\n0.500000 0.086378 0.579179 P\n0.000000 0.776451 0.534735 O\n0.201618 0.772652 0.328550 O\n0.798382 0.772652 0.328550 O\n0.500000 0.766838 0.590422 O\n0.500000 0.739574 0.105540 O\n0.197158 0.717206 0.848414 O\n0.802842 0.717206 0.848414 O\n0.000000 0.705494 0.059550 O\n0.500000 0.299570 0.963029 O\n0.700570 0.278491 0.170994 O\n0.299430 0.278491 0.170994 O\n0.000000 0.262030 0.922368 O\n0.000000 0.228415 0.394882 O\n0.701426 0.226010 0.643969 O\n0.298574 0.226010 0.643969 O\n0.500000 0.203068 0.439060 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Ni",
"Sb",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P-Sb",
"density": 3.794887857392164,
"density_atomic": 0.09070207758722285,
"volume": 308.7029618817061,
"volume_molar": 6.639473891001959,
"formula_full": "Li4 Ni3 Sb1 P4 O16",
"formula_reduced": "Li4Ni3Sb(PO4)4",
"formula_anonymous": "AB3C4D4E16",
"energy": -193.70967413,
"energy_per_atom": -6.9182026475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.09467413,
"band_gap": 0.8942000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9999403,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:24.327000Z",
"spacegroup": 6
},
{
"id": "mp-756182",
"created_at": "2022-09-04T14:47:22.079417Z",
"structure_string": "Rb4 H4 O4\n1.0\n4.068953 0.000000 0.000000\n0.000000 6.647329 0.000000\n0.000000 0.000000 8.072059\nRb H O\n4 4 4\ndirect\n0.750000 0.031325 0.806222 Rb\n0.250000 0.468675 0.306222 Rb\n0.750000 0.531325 0.693778 Rb\n0.250000 0.968675 0.193778 Rb\n0.250000 0.932837 0.537715 H\n0.750000 0.567163 0.037715 H\n0.250000 0.432837 0.962285 H\n0.750000 0.067163 0.462285 H\n0.750000 0.207462 0.428040 O\n0.250000 0.292538 0.928040 O\n0.750000 0.707462 0.071960 O\n0.250000 0.792538 0.571960 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Rb",
"H",
"O"
],
"chemical_system": "H-O-Rb",
"density": 3.1175500468740687,
"density_atomic": 0.054962574967279604,
"volume": 218.33038221269393,
"volume_molar": 10.956802448912027,
"formula_full": "Rb4 H4 O4",
"formula_reduced": "RbHO",
"formula_anonymous": "ABC",
"energy": -54.83549176,
"energy_per_atom": -4.569624313333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.087491760000006,
"band_gap": 3.0781,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.971000Z",
"spacegroup": 62
},
{
"id": "mp-756183",
"created_at": "2022-09-04T14:43:15.519362Z",
"structure_string": "Cr1 Ga1 O4\n1.0\n4.535277 0.014215 0.150305\n-4.547265 2.951276 -0.145119\n-0.012842 -0.010716 4.543583\nCr Ga O\n1 1 4\ndirect\n0.504314 0.000233 0.498411 Cr\n0.503083 0.499351 0.998387 Ga\n0.209171 0.999323 0.793566 O\n0.194677 0.500294 0.686762 O\n0.799169 0.999355 0.203122 O\n0.814207 0.498980 0.308825 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Cr",
"Ga",
"O"
],
"chemical_system": "Cr-Ga-O",
"density": 5.046067542214551,
"density_atomic": 0.09817575597946149,
"volume": 61.114884628494316,
"volume_molar": 6.134040629399218,
"formula_full": "Cr1 Ga1 O4",
"formula_reduced": "CrGaO4",
"formula_anonymous": "ABC4",
"energy": -43.7346129,
"energy_per_atom": -7.289102150000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.9876129,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9990253,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.581000Z",
"spacegroup": 65
}
]
}