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=12175",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=spacegroup&page=12173",
"results": [
{
"id": "mp-1013808",
"created_at": "2022-09-04T14:41:53.065917Z",
"structure_string": "Na12 Ni8 Ge12 O48\n1.0\n-6.064510 6.064510 6.064510\n6.064510 -6.064510 6.064510\n6.064510 6.064510 -6.064510\nNa Ni Ge O\n12 8 12 48\ndirect\n0.750000 0.625000 0.875000 Na\n0.250000 0.875000 0.625000 Na\n0.625000 0.250000 0.875000 Na\n0.875000 0.750000 0.625000 Na\n0.875000 0.625000 0.250000 Na\n0.625000 0.875000 0.750000 Na\n0.250000 0.375000 0.125000 Na\n0.750000 0.125000 0.375000 Na\n0.375000 0.750000 0.125000 Na\n0.125000 0.250000 0.375000 Na\n0.125000 0.375000 0.750000 Na\n0.375000 0.125000 0.250000 Na\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.375000 0.625000 0.750000 Ge\n0.625000 0.375000 0.250000 Ge\n0.625000 0.750000 0.375000 Ge\n0.250000 0.125000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.750000 0.375000 0.625000 Ge\n0.250000 0.625000 0.375000 Ge\n0.750000 0.875000 0.125000 Ge\n0.125000 0.750000 0.875000 Ge\n0.375000 0.250000 0.625000 Ge\n0.875000 0.125000 0.750000 Ge\n0.125000 0.875000 0.250000 Ge\n0.514781 0.402453 0.821708 O\n0.821708 0.514781 0.402453 O\n0.806927 0.887672 0.985219 O\n0.419255 0.097547 0.612328 O\n0.887672 0.402453 0.080745 O\n0.678292 0.080745 0.693073 O\n0.821708 0.806927 0.419255 O\n0.402453 0.821708 0.514781 O\n0.612328 0.693073 0.514781 O\n0.419255 0.821708 0.806927 O\n0.402453 0.080745 0.887672 O\n0.097547 0.985219 0.678292 O\n0.985219 0.678292 0.097547 O\n0.806927 0.419255 0.821708 O\n0.514781 0.612328 0.693073 O\n0.693073 0.514781 0.612328 O\n0.080745 0.887672 0.402453 O\n0.985219 0.806927 0.887672 O\n0.080745 0.693073 0.678292 O\n0.387672 0.306927 0.485219 O\n0.612328 0.419255 0.097547 O\n0.097547 0.612328 0.419255 O\n0.693073 0.678292 0.080745 O\n0.678292 0.097547 0.985219 O\n0.485219 0.597547 0.178292 O\n0.178292 0.485219 0.597547 O\n0.193073 0.112328 0.014781 O\n0.580745 0.902453 0.387672 O\n0.112328 0.597547 0.919255 O\n0.321708 0.919255 0.306927 O\n0.178292 0.193073 0.580745 O\n0.597547 0.178292 0.485219 O\n0.321708 0.902453 0.014781 O\n0.306927 0.321708 0.919255 O\n0.902453 0.387672 0.580745 O\n0.112328 0.014781 0.193073 O\n0.387672 0.580745 0.902453 O\n0.919255 0.306927 0.321708 O\n0.014781 0.193073 0.112328 O\n0.919255 0.112328 0.597547 O\n0.306927 0.485219 0.387672 O\n0.485219 0.387672 0.306927 O\n0.193073 0.580745 0.178292 O\n0.014781 0.321708 0.902453 O\n0.902453 0.014781 0.321708 O\n0.597547 0.919255 0.112328 O\n0.580745 0.178292 0.193073 O\n0.887672 0.985219 0.806927 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Na",
"Ni",
"Ge",
"O"
],
"chemical_system": "Ge-Na-Ni-O",
"density": 4.439193866726151,
"density_atomic": 0.08966910729065079,
"volume": 892.1690247310075,
"volume_molar": 6.715959310802561,
"formula_full": "Na12 Ni8 Ge12 O48",
"formula_reduced": "Na3Ni2(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -478.32277977,
"energy_per_atom": -5.9790347471250005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -425.01877977,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.6154433,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.604000Z",
"spacegroup": 230
},
{
"id": "mp-1201849",
"created_at": "2022-09-04T14:41:54.873093Z",
"structure_string": "Nd12 Fe20 O48\n1.0\n-6.390690 6.390690 6.390690\n6.390690 -6.390690 6.390690\n6.390690 6.390690 -6.390690\nNd Fe O\n12 20 48\ndirect\n0.125000 0.375000 0.750000 Nd\n0.375000 0.125000 0.250000 Nd\n0.375000 0.750000 0.125000 Nd\n0.125000 0.250000 0.375000 Nd\n0.750000 0.125000 0.375000 Nd\n0.250000 0.375000 0.125000 Nd\n0.875000 0.625000 0.250000 Nd\n0.625000 0.875000 0.750000 Nd\n0.625000 0.250000 0.875000 Nd\n0.875000 0.750000 0.625000 Nd\n0.250000 0.875000 0.625000 Nd\n0.750000 0.625000 0.875000 Nd\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.375000 0.625000 0.750000 Fe\n0.125000 0.875000 0.250000 Fe\n0.625000 0.750000 0.375000 Fe\n0.875000 0.250000 0.125000 Fe\n0.750000 0.375000 0.625000 Fe\n0.250000 0.125000 0.875000 Fe\n0.625000 0.375000 0.250000 Fe\n0.875000 0.125000 0.750000 Fe\n0.375000 0.250000 0.625000 Fe\n0.125000 0.750000 0.875000 Fe\n0.250000 0.625000 0.375000 Fe\n0.750000 0.875000 0.125000 Fe\n0.025967 0.322034 0.904790 O\n0.917244 0.121177 0.595210 O\n0.582756 0.177966 0.203933 O\n0.474033 0.378823 0.296067 O\n0.322034 0.904790 0.025967 O\n0.121177 0.595210 0.917244 O\n0.177966 0.203933 0.582756 O\n0.378823 0.296067 0.474033 O\n0.904790 0.025967 0.322034 O\n0.595210 0.917244 0.121177 O\n0.203933 0.582756 0.177966 O\n0.296067 0.474033 0.378823 O\n0.974033 0.677966 0.095210 O\n0.082756 0.878823 0.404790 O\n0.417244 0.822034 0.796067 O\n0.525967 0.621177 0.703933 O\n0.677966 0.095210 0.974033 O\n0.878823 0.404790 0.082756 O\n0.822034 0.796067 0.417244 O\n0.621177 0.703933 0.525967 O\n0.095210 0.974033 0.677966 O\n0.404790 0.082756 0.878823 O\n0.796067 0.417244 0.822034 O\n0.703933 0.525967 0.621177 O\n0.525967 0.404790 0.822034 O\n0.417244 0.095210 0.621177 O\n0.082756 0.703933 0.677966 O\n0.974033 0.796067 0.878823 O\n0.822034 0.525967 0.404790 O\n0.621177 0.417244 0.095210 O\n0.677966 0.082756 0.703933 O\n0.878823 0.974033 0.796067 O\n0.404790 0.822034 0.525967 O\n0.095210 0.621177 0.417244 O\n0.703933 0.677966 0.082756 O\n0.796067 0.878823 0.974033 O\n0.474033 0.595210 0.177966 O\n0.582756 0.904790 0.378823 O\n0.917244 0.296067 0.322034 O\n0.025967 0.203933 0.121177 O\n0.177966 0.474033 0.595210 O\n0.378823 0.582756 0.904790 O\n0.322034 0.917244 0.296067 O\n0.121177 0.025967 0.203933 O\n0.595210 0.177966 0.474033 O\n0.904790 0.378823 0.582756 O\n0.296067 0.322034 0.917244 O\n0.203933 0.121177 0.025967 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Nd",
"Fe",
"O"
],
"chemical_system": "Fe-Nd-O",
"density": 5.751051729400183,
"density_atomic": 0.07662786789280038,
"volume": 1044.006602296662,
"volume_molar": 7.858943391749798,
"formula_full": "Nd12 Fe20 O48",
"formula_reduced": "Nd3Fe5O12",
"formula_anonymous": "A3B5C12",
"energy": -663.84231248,
"energy_per_atom": -8.298028906,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -585.74631248,
"band_gap": 1.8330999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 100.0044825,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.878000Z",
"spacegroup": 230
},
{
"id": "mp-1211256",
"created_at": "2022-09-04T14:41:57.967692Z",
"structure_string": "Li12 Sm12 Te8 O48\n1.0\n-6.301580 6.301580 6.301580\n6.301580 -6.301580 6.301580\n6.301580 6.301580 -6.301580\nLi Sm Te O\n12 12 8 48\ndirect\n0.250000 0.625000 0.375000 Li\n0.750000 0.375000 0.625000 Li\n0.750000 0.875000 0.125000 Li\n0.375000 0.250000 0.625000 Li\n0.625000 0.750000 0.375000 Li\n0.250000 0.125000 0.875000 Li\n0.125000 0.750000 0.875000 Li\n0.875000 0.250000 0.125000 Li\n0.625000 0.375000 0.250000 Li\n0.375000 0.625000 0.750000 Li\n0.875000 0.125000 0.750000 Li\n0.125000 0.875000 0.250000 Li\n0.250000 0.375000 0.125000 Sm\n0.750000 0.625000 0.875000 Sm\n0.750000 0.125000 0.375000 Sm\n0.125000 0.250000 0.375000 Sm\n0.375000 0.750000 0.125000 Sm\n0.250000 0.875000 0.625000 Sm\n0.875000 0.750000 0.625000 Sm\n0.625000 0.250000 0.875000 Sm\n0.375000 0.125000 0.250000 Sm\n0.625000 0.875000 0.750000 Sm\n0.125000 0.375000 0.750000 Sm\n0.875000 0.625000 0.250000 Sm\n0.000000 0.000000 0.000000 Te\n0.500000 0.000000 0.500000 Te\n0.000000 0.500000 0.500000 Te\n0.500000 0.000000 0.000000 Te\n0.500000 0.500000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.500000 Te\n0.000000 0.500000 0.000000 Te\n0.475382 0.382135 0.304172 O\n0.524618 0.617865 0.695828 O\n0.577962 0.171210 0.195828 O\n0.922038 0.117865 0.593247 O\n0.304172 0.475382 0.382135 O\n0.328790 0.922038 0.304172 O\n0.422038 0.828790 0.804172 O\n0.077962 0.882135 0.406753 O\n0.695828 0.524618 0.617865 O\n0.671210 0.077962 0.695828 O\n0.024618 0.328790 0.906753 O\n0.195828 0.577962 0.171210 O\n0.117865 0.024618 0.195828 O\n0.975382 0.671210 0.093247 O\n0.804172 0.422038 0.828790 O\n0.882135 0.975382 0.804172 O\n0.593247 0.922038 0.117865 O\n0.171210 0.475382 0.593247 O\n0.406753 0.077962 0.882135 O\n0.828790 0.524618 0.406753 O\n0.906753 0.024618 0.328790 O\n0.382135 0.577962 0.906753 O\n0.093247 0.975382 0.671210 O\n0.617865 0.422038 0.093247 O\n0.382135 0.304172 0.475382 O\n0.577962 0.906753 0.382135 O\n0.617865 0.695828 0.524618 O\n0.422038 0.093247 0.617865 O\n0.117865 0.593247 0.922038 O\n0.024618 0.195828 0.117865 O\n0.882135 0.406753 0.077962 O\n0.975382 0.804172 0.882135 O\n0.328790 0.906753 0.024618 O\n0.922038 0.304172 0.328790 O\n0.671210 0.093247 0.975382 O\n0.077962 0.695828 0.671210 O\n0.171210 0.195828 0.577962 O\n0.475382 0.593247 0.171210 O\n0.828790 0.804172 0.422038 O\n0.524618 0.406753 0.828790 O\n0.304172 0.328790 0.922038 O\n0.695828 0.671210 0.077962 O\n0.195828 0.117865 0.024618 O\n0.804172 0.882135 0.975382 O\n0.906753 0.382135 0.577962 O\n0.093247 0.617865 0.422038 O\n0.593247 0.171210 0.475382 O\n0.406753 0.828790 0.524618 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Sm",
"Te",
"O"
],
"chemical_system": "Li-O-Sm-Te",
"density": 6.099040492035689,
"density_atomic": 0.079924813836972,
"volume": 1000.9407111436175,
"volume_molar": 7.534757318651707,
"formula_full": "Li12 Sm12 Te8 O48",
"formula_reduced": "Li3Sm3(TeO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -561.7187283,
"energy_per_atom": -7.02148410375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -528.7427283,
"band_gap": 3.4655000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0031086,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.646000Z",
"spacegroup": 230
},
{
"id": "mp-1215138",
"created_at": "2022-09-04T14:42:00.635430Z",
"structure_string": "Cd12 Fe8 Ge12 O48\n1.0\n-6.251237 6.251237 6.251237\n6.251237 -6.251237 6.251237\n6.251237 6.251237 -6.251237\nCd Fe Ge O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Cd\n0.750000 0.625000 0.875000 Cd\n0.750000 0.125000 0.375000 Cd\n0.125000 0.250000 0.375000 Cd\n0.375000 0.750000 0.125000 Cd\n0.250000 0.875000 0.625000 Cd\n0.875000 0.750000 0.625000 Cd\n0.625000 0.250000 0.875000 Cd\n0.375000 0.125000 0.250000 Cd\n0.625000 0.875000 0.750000 Cd\n0.125000 0.375000 0.750000 Cd\n0.875000 0.625000 0.250000 Cd\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.250000 0.625000 0.375000 Ge\n0.750000 0.375000 0.625000 Ge\n0.750000 0.875000 0.125000 Ge\n0.375000 0.250000 0.625000 Ge\n0.625000 0.750000 0.375000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.750000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.875000 0.125000 0.750000 Ge\n0.125000 0.875000 0.250000 Ge\n0.484159 0.379824 0.299606 O\n0.515841 0.620176 0.700394 O\n0.580218 0.184553 0.200394 O\n0.919782 0.120176 0.604335 O\n0.299606 0.484159 0.379824 O\n0.315447 0.919782 0.299606 O\n0.419782 0.815447 0.799606 O\n0.080218 0.879824 0.395665 O\n0.700394 0.515841 0.620176 O\n0.684553 0.080218 0.700394 O\n0.015841 0.315447 0.895665 O\n0.200394 0.580218 0.184553 O\n0.120176 0.015841 0.200394 O\n0.984159 0.684553 0.104335 O\n0.799606 0.419782 0.815447 O\n0.879824 0.984159 0.799606 O\n0.604335 0.919782 0.120176 O\n0.184553 0.484159 0.604335 O\n0.395665 0.080218 0.879824 O\n0.815447 0.515841 0.395665 O\n0.895665 0.015841 0.315447 O\n0.379824 0.580218 0.895665 O\n0.104335 0.984159 0.684553 O\n0.620176 0.419782 0.104335 O\n0.379824 0.299606 0.484159 O\n0.580218 0.895665 0.379824 O\n0.620176 0.700394 0.515841 O\n0.419782 0.104335 0.620176 O\n0.120176 0.604335 0.919782 O\n0.015841 0.200394 0.120176 O\n0.879824 0.395665 0.080218 O\n0.984159 0.799606 0.879824 O\n0.315447 0.895665 0.015841 O\n0.919782 0.299606 0.315447 O\n0.684553 0.104335 0.984159 O\n0.080218 0.700394 0.684553 O\n0.184553 0.200394 0.580218 O\n0.484159 0.604335 0.184553 O\n0.815447 0.799606 0.419782 O\n0.515841 0.395665 0.815447 O\n0.299606 0.315447 0.919782 O\n0.700394 0.684553 0.080218 O\n0.200394 0.120176 0.015841 O\n0.799606 0.879824 0.984159 O\n0.895665 0.379824 0.580218 O\n0.104335 0.620176 0.419782 O\n0.604335 0.184553 0.484159 O\n0.395665 0.815447 0.515841 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Cd",
"Fe",
"Ge",
"O"
],
"chemical_system": "Cd-Fe-Ge-O",
"density": 5.837963073897541,
"density_atomic": 0.08187137842843252,
"volume": 977.1424585202462,
"volume_molar": 7.35561178472673,
"formula_full": "Cd12 Fe8 Ge12 O48",
"formula_reduced": "Cd3Fe2(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -517.78900325,
"energy_per_atom": -6.472362540624999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -466.76500325,
"band_gap": 1.9028000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.0010736,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.434000Z",
"spacegroup": 230
},
{
"id": "mp-1157227",
"created_at": "2022-09-04T14:42:01.887993Z",
"structure_string": "Y8 Si12 W12 O48\n1.0\n-6.412433 6.412433 6.412433\n6.412433 -6.412433 6.412433\n6.412433 6.412433 -6.412433\nY Si W O\n8 12 12 48\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Y\n0.500000 0.500000 0.000000 Y\n0.000000 0.500000 0.500000 Y\n0.000000 0.000000 0.500000 Y\n0.500000 0.500000 0.500000 Y\n0.000000 0.500000 0.000000 Y\n0.500000 0.000000 0.500000 Y\n0.125000 0.750000 0.875000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.875000 0.125000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.375000 0.625000 0.750000 Si\n0.250000 0.125000 0.875000 Si\n0.625000 0.375000 0.250000 Si\n0.125000 0.875000 0.250000 Si\n0.750000 0.375000 0.625000 Si\n0.875000 0.250000 0.125000 Si\n0.875000 0.750000 0.625000 W\n0.875000 0.625000 0.250000 W\n0.625000 0.875000 0.750000 W\n0.250000 0.875000 0.625000 W\n0.750000 0.625000 0.875000 W\n0.625000 0.250000 0.875000 W\n0.125000 0.250000 0.375000 W\n0.125000 0.375000 0.750000 W\n0.375000 0.125000 0.250000 W\n0.750000 0.125000 0.375000 W\n0.250000 0.375000 0.125000 W\n0.375000 0.750000 0.125000 W\n0.583390 0.880186 0.371703 O\n0.371703 0.583390 0.880186 O\n0.288313 0.296796 0.916610 O\n0.491517 0.619813 0.203204 O\n0.296796 0.880186 0.008483 O\n0.128297 0.008483 0.211687 O\n0.371703 0.288313 0.491517 O\n0.880186 0.371703 0.583390 O\n0.203204 0.211687 0.583390 O\n0.491517 0.371703 0.288313 O\n0.880186 0.008483 0.296796 O\n0.619814 0.916610 0.128297 O\n0.916610 0.128297 0.619814 O\n0.288313 0.491517 0.371703 O\n0.583390 0.203204 0.211687 O\n0.211687 0.583390 0.203204 O\n0.008483 0.296796 0.880187 O\n0.916610 0.288313 0.296796 O\n0.008483 0.211687 0.128297 O\n0.796796 0.788313 0.416610 O\n0.296796 0.916610 0.288313 O\n0.619814 0.203204 0.491517 O\n0.211687 0.128297 0.008483 O\n0.128297 0.619813 0.916610 O\n0.416610 0.119813 0.628297 O\n0.628297 0.416610 0.119814 O\n0.711687 0.703204 0.083390 O\n0.508483 0.380186 0.796796 O\n0.703204 0.119813 0.991517 O\n0.871703 0.991517 0.788313 O\n0.628297 0.711687 0.508483 O\n0.119814 0.628297 0.416610 O\n0.871703 0.380186 0.083390 O\n0.788313 0.871703 0.991517 O\n0.380186 0.796796 0.508483 O\n0.703204 0.083390 0.711687 O\n0.796796 0.508483 0.380186 O\n0.991517 0.788313 0.871703 O\n0.083390 0.711687 0.703204 O\n0.991517 0.703204 0.119814 O\n0.788313 0.416610 0.796796 O\n0.416610 0.796796 0.788313 O\n0.711687 0.508483 0.628297 O\n0.083390 0.871703 0.380186 O\n0.380186 0.083390 0.871703 O\n0.119814 0.991517 0.703204 O\n0.508483 0.628297 0.711687 O\n0.203204 0.491517 0.619813 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Y",
"Si",
"W",
"O"
],
"chemical_system": "O-Si-W-Y",
"density": 6.332827159848432,
"density_atomic": 0.0758510285666449,
"volume": 1054.6989475523023,
"volume_molar": 7.939431901979778,
"formula_full": "Y8 Si12 W12 O48",
"formula_reduced": "Y2Si3(WO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -698.93558732,
"energy_per_atom": -8.7366948415,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -612.70358732,
"band_gap": 1.122,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 48.000413,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.547000Z",
"spacegroup": 230
},
{
"id": "mp-1329459",
"created_at": "2022-09-04T14:42:02.673784Z",
"structure_string": "Mg12 Co8 Ge12 O48\n1.0\n-5.933145 5.933145 5.933145\n5.933145 -5.933145 5.933145\n5.933145 5.933145 -5.933145\nMg Co Ge O\n12 8 12 48\ndirect\n0.250000 0.875000 0.625000 Mg\n0.750000 0.625000 0.875000 Mg\n0.625000 0.875000 0.750000 Mg\n0.875000 0.625000 0.250000 Mg\n0.625000 0.250000 0.875000 Mg\n0.875000 0.750000 0.625000 Mg\n0.750000 0.125000 0.375000 Mg\n0.250000 0.375000 0.125000 Mg\n0.375000 0.125000 0.250000 Mg\n0.125000 0.375000 0.750000 Mg\n0.375000 0.750000 0.125000 Mg\n0.125000 0.250000 0.375000 Mg\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.125000 0.750000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.750000 0.875000 0.125000 Ge\n0.875000 0.125000 0.750000 Ge\n0.250000 0.625000 0.375000 Ge\n0.750000 0.375000 0.625000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.875000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.625000 0.750000 0.375000 Ge\n0.375000 0.250000 0.625000 Ge\n0.420484 0.822769 0.795210 O\n0.874726 0.402286 0.079516 O\n0.097714 0.972440 0.677231 O\n0.527560 0.625274 0.704790 O\n0.677231 0.079516 0.704790 O\n0.625274 0.704790 0.527560 O\n0.625274 0.420484 0.097714 O\n0.704790 0.527560 0.625274 O\n0.822769 0.527560 0.402286 O\n0.972440 0.795210 0.874726 O\n0.795210 0.874726 0.972440 O\n0.704790 0.677231 0.079516 O\n0.420484 0.097714 0.625274 O\n0.402286 0.822769 0.527560 O\n0.079516 0.704790 0.677231 O\n0.097714 0.625274 0.420484 O\n0.527560 0.402286 0.822769 O\n0.079516 0.874726 0.402286 O\n0.972440 0.677231 0.097714 O\n0.177231 0.472440 0.597714 O\n0.677231 0.097714 0.972440 O\n0.795210 0.420484 0.822769 O\n0.402286 0.079516 0.874726 O\n0.874726 0.972440 0.795210 O\n0.579516 0.177231 0.204790 O\n0.125274 0.597714 0.920484 O\n0.902286 0.027560 0.322769 O\n0.472440 0.374726 0.295210 O\n0.322769 0.920484 0.295210 O\n0.374726 0.295210 0.472440 O\n0.374726 0.579516 0.902286 O\n0.295210 0.472440 0.374726 O\n0.125274 0.027560 0.204790 O\n0.597714 0.920484 0.125274 O\n0.204790 0.579516 0.177231 O\n0.177231 0.204790 0.579516 O\n0.322769 0.902286 0.027560 O\n0.027560 0.322769 0.902286 O\n0.920484 0.125274 0.597714 O\n0.472440 0.597714 0.177231 O\n0.902286 0.374726 0.579516 O\n0.920484 0.295210 0.322769 O\n0.597714 0.177231 0.472440 O\n0.579516 0.902286 0.374726 O\n0.295210 0.322769 0.920484 O\n0.204790 0.125274 0.027560 O\n0.027560 0.204790 0.125274 O\n0.822769 0.795210 0.420484 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Mg",
"Co",
"Ge",
"O"
],
"chemical_system": "Co-Ge-Mg-O",
"density": 4.775816617434427,
"density_atomic": 0.09575800932609739,
"volume": 835.4392552957679,
"volume_molar": 6.288915989775862,
"formula_full": "Mg12 Co8 Ge12 O48",
"formula_reduced": "Mg3Co2(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -542.47794451,
"energy_per_atom": -6.7809743063750005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -496.39794451,
"band_gap": 2.4734000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000207,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.655000Z",
"spacegroup": 230
},
{
"id": "mp-14457",
"created_at": "2022-09-04T14:42:04.815842Z",
"structure_string": "Na12 Li12 Ti8 F48\n1.0\n-6.325110 6.325110 6.325110\n6.325110 -6.325110 6.325110\n6.325110 6.325110 -6.325110\nNa Li Ti F\n12 12 8 48\ndirect\n0.875000 0.750000 0.625000 Na\n0.625000 0.250000 0.875000 Na\n0.250000 0.875000 0.625000 Na\n0.875000 0.625000 0.250000 Na\n0.625000 0.875000 0.750000 Na\n0.750000 0.625000 0.875000 Na\n0.125000 0.250000 0.375000 Na\n0.375000 0.750000 0.125000 Na\n0.750000 0.125000 0.375000 Na\n0.125000 0.375000 0.750000 Na\n0.250000 0.375000 0.125000 Na\n0.375000 0.125000 0.250000 Na\n0.625000 0.375000 0.250000 Li\n0.250000 0.125000 0.875000 Li\n0.750000 0.875000 0.125000 Li\n0.125000 0.750000 0.875000 Li\n0.375000 0.250000 0.625000 Li\n0.875000 0.125000 0.750000 Li\n0.875000 0.250000 0.125000 Li\n0.625000 0.750000 0.375000 Li\n0.750000 0.375000 0.625000 Li\n0.375000 0.625000 0.750000 Li\n0.125000 0.875000 0.250000 Li\n0.250000 0.625000 0.375000 Li\n0.500000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.421879 0.824049 0.803751 F\n0.402169 0.824049 0.520298 F\n0.078121 0.696249 0.675951 F\n0.097831 0.618128 0.421879 F\n0.520298 0.402169 0.824049 F\n0.078121 0.881872 0.402169 F\n0.979702 0.675951 0.097831 F\n0.824049 0.803751 0.421879 F\n0.696249 0.675951 0.078121 F\n0.803751 0.881872 0.979702 F\n0.979702 0.803751 0.881872 F\n0.824049 0.520298 0.402169 F\n0.696249 0.520298 0.618128 F\n0.618128 0.421879 0.097831 F\n0.618128 0.696249 0.520298 F\n0.675951 0.078121 0.696249 F\n0.520298 0.618128 0.696249 F\n0.421879 0.097831 0.618128 F\n0.097831 0.979702 0.675951 F\n0.881872 0.402169 0.078121 F\n0.118128 0.020298 0.196249 F\n0.597831 0.921879 0.118128 F\n0.196249 0.578121 0.175951 F\n0.175951 0.196249 0.578121 F\n0.324049 0.902169 0.020298 F\n0.020298 0.324049 0.902169 F\n0.921879 0.118128 0.597831 F\n0.479702 0.597831 0.175951 F\n0.902169 0.381872 0.578121 F\n0.921879 0.303751 0.324049 F\n0.597831 0.175951 0.479702 F\n0.578121 0.902169 0.381872 F\n0.303751 0.324049 0.921879 F\n0.196249 0.118128 0.020298 F\n0.020298 0.196249 0.118128 F\n0.175951 0.479702 0.597831 F\n0.303751 0.479702 0.381872 F\n0.381872 0.578121 0.902169 F\n0.381872 0.303751 0.479702 F\n0.324049 0.921879 0.303751 F\n0.479702 0.381872 0.303751 F\n0.902169 0.020298 0.324049 F\n0.118128 0.597831 0.921879 F\n0.578121 0.175951 0.196249 F\n0.881872 0.979702 0.803751 F\n0.402169 0.078121 0.881872 F\n0.803751 0.421879 0.824049 F\n0.675951 0.097831 0.979702 F\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Na",
"Li",
"Ti",
"F"
],
"chemical_system": "F-Li-Na-Ti",
"density": 2.7134877713208643,
"density_atomic": 0.07903614466481651,
"volume": 1012.1951208433951,
"volume_molar": 7.619476867880169,
"formula_full": "Na12 Li12 Ti8 F48",
"formula_reduced": "Na3Li3Ti2F12",
"formula_anonymous": "A2B3C3D12",
"energy": -460.30388507,
"energy_per_atom": -5.753798563375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -438.12788507,
"band_gap": 7.471,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0141893,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.630000Z",
"spacegroup": 230
},
{
"id": "mp-5444",
"created_at": "2022-09-04T14:42:04.973126Z",
"structure_string": "Y12 Ga20 O48\n1.0\n-6.215554 6.215554 6.215554\n6.215554 -6.215554 6.215554\n6.215554 6.215554 -6.215554\nY Ga O\n12 20 48\ndirect\n0.875000 0.750000 0.625000 Y\n0.875000 0.625000 0.250000 Y\n0.625000 0.875000 0.750000 Y\n0.250000 0.875000 0.625000 Y\n0.750000 0.625000 0.875000 Y\n0.625000 0.250000 0.875000 Y\n0.125000 0.250000 0.375000 Y\n0.125000 0.375000 0.750000 Y\n0.375000 0.125000 0.250000 Y\n0.750000 0.125000 0.375000 Y\n0.250000 0.375000 0.125000 Y\n0.375000 0.750000 0.125000 Y\n0.125000 0.750000 0.875000 Ga\n0.875000 0.250000 0.125000 Ga\n0.750000 0.375000 0.625000 Ga\n0.125000 0.875000 0.250000 Ga\n0.250000 0.125000 0.875000 Ga\n0.375000 0.625000 0.750000 Ga\n0.375000 0.250000 0.625000 Ga\n0.875000 0.125000 0.750000 Ga\n0.625000 0.375000 0.250000 Ga\n0.750000 0.875000 0.125000 Ga\n0.250000 0.625000 0.375000 Ga\n0.625000 0.750000 0.375000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.528276 0.404963 0.822585 O\n0.822584 0.528276 0.404963 O\n0.794309 0.876688 0.971724 O\n0.417621 0.095037 0.623312 O\n0.876688 0.404963 0.082379 O\n0.677415 0.082379 0.705691 O\n0.822584 0.794309 0.417621 O\n0.404963 0.822584 0.528276 O\n0.623312 0.705691 0.528276 O\n0.417621 0.822584 0.794309 O\n0.404963 0.082379 0.876688 O\n0.095037 0.971724 0.677415 O\n0.971724 0.677415 0.095037 O\n0.794309 0.417621 0.822585 O\n0.528276 0.623312 0.705691 O\n0.705691 0.528276 0.623312 O\n0.082379 0.876688 0.404963 O\n0.971724 0.794309 0.876688 O\n0.082379 0.705691 0.677415 O\n0.376688 0.294309 0.471724 O\n0.623312 0.417621 0.095037 O\n0.095037 0.623312 0.417621 O\n0.705691 0.677415 0.082379 O\n0.677415 0.095037 0.971724 O\n0.471724 0.595037 0.177415 O\n0.177415 0.471724 0.595037 O\n0.205691 0.123312 0.028276 O\n0.582379 0.904963 0.376688 O\n0.123312 0.595037 0.917621 O\n0.322584 0.917621 0.294309 O\n0.177415 0.205691 0.582379 O\n0.595037 0.177415 0.471724 O\n0.322585 0.904963 0.028276 O\n0.294309 0.322584 0.917621 O\n0.904963 0.376688 0.582379 O\n0.123312 0.028276 0.205691 O\n0.376688 0.582379 0.904963 O\n0.917621 0.294309 0.322585 O\n0.028276 0.205691 0.123312 O\n0.917621 0.123312 0.595037 O\n0.294309 0.471724 0.376688 O\n0.471724 0.376688 0.294309 O\n0.205691 0.582379 0.177415 O\n0.028276 0.322584 0.904963 O\n0.904963 0.028276 0.322585 O\n0.595037 0.917621 0.123312 O\n0.582379 0.177415 0.205691 O\n0.876688 0.971724 0.794309 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Y",
"Ga",
"O"
],
"chemical_system": "Ga-O-Y",
"density": 5.582878228312625,
"density_atomic": 0.08328954008060493,
"volume": 960.5047635342755,
"volume_molar": 7.230368608317403,
"formula_full": "Y12 Ga20 O48",
"formula_reduced": "Y3Ga5O12",
"formula_anonymous": "A3B5C12",
"energy": -612.37328554,
"energy_per_atom": -7.65466606925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -579.39728554,
"band_gap": 3.3529000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0020032,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.479000Z",
"spacegroup": 230
},
{
"id": "mp-1211152",
"created_at": "2022-09-04T14:42:07.089370Z",
"structure_string": "Li12 Eu12 Te8 O48\n1.0\n-6.362098 6.362098 6.362098\n6.362098 -6.362098 6.362098\n6.362098 6.362098 -6.362098\nLi Eu Te O\n12 12 8 48\ndirect\n0.250000 0.625000 0.375000 Li\n0.750000 0.375000 0.625000 Li\n0.750000 0.875000 0.125000 Li\n0.375000 0.250000 0.625000 Li\n0.625000 0.750000 0.375000 Li\n0.250000 0.125000 0.875000 Li\n0.125000 0.750000 0.875000 Li\n0.875000 0.250000 0.125000 Li\n0.625000 0.375000 0.250000 Li\n0.375000 0.625000 0.750000 Li\n0.875000 0.125000 0.750000 Li\n0.125000 0.875000 0.250000 Li\n0.250000 0.375000 0.125000 Eu\n0.750000 0.625000 0.875000 Eu\n0.750000 0.125000 0.375000 Eu\n0.125000 0.250000 0.375000 Eu\n0.375000 0.750000 0.125000 Eu\n0.250000 0.875000 0.625000 Eu\n0.875000 0.750000 0.625000 Eu\n0.625000 0.250000 0.875000 Eu\n0.375000 0.125000 0.250000 Eu\n0.625000 0.875000 0.750000 Eu\n0.125000 0.375000 0.750000 Eu\n0.875000 0.625000 0.250000 Eu\n0.000000 0.000000 0.000000 Te\n0.500000 0.000000 0.500000 Te\n0.000000 0.500000 0.500000 Te\n0.500000 0.000000 0.000000 Te\n0.500000 0.500000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.500000 Te\n0.000000 0.500000 0.000000 Te\n0.476130 0.384177 0.305153 O\n0.523870 0.615823 0.694847 O\n0.579024 0.170977 0.194847 O\n0.920976 0.115823 0.591953 O\n0.305153 0.476130 0.384177 O\n0.329023 0.920976 0.305153 O\n0.420976 0.829023 0.805153 O\n0.079024 0.884177 0.408047 O\n0.694847 0.523870 0.615823 O\n0.670977 0.079024 0.694847 O\n0.023870 0.329023 0.908047 O\n0.194847 0.579024 0.170977 O\n0.115823 0.023870 0.194847 O\n0.976130 0.670977 0.091953 O\n0.805153 0.420976 0.829023 O\n0.884177 0.976130 0.805153 O\n0.591953 0.920976 0.115823 O\n0.170977 0.476130 0.591953 O\n0.408047 0.079024 0.884177 O\n0.829023 0.523870 0.408047 O\n0.908047 0.023870 0.329023 O\n0.384177 0.579024 0.908047 O\n0.091953 0.976130 0.670977 O\n0.615823 0.420976 0.091953 O\n0.384177 0.305153 0.476130 O\n0.579024 0.908047 0.384177 O\n0.615823 0.694847 0.523870 O\n0.420976 0.091953 0.615823 O\n0.115823 0.591953 0.920976 O\n0.023870 0.194847 0.115823 O\n0.884177 0.408047 0.079024 O\n0.976130 0.805153 0.884177 O\n0.329023 0.908047 0.023870 O\n0.920976 0.305153 0.329023 O\n0.670977 0.091953 0.976130 O\n0.079024 0.694847 0.670977 O\n0.170977 0.194847 0.579024 O\n0.476130 0.591953 0.170977 O\n0.829023 0.805153 0.420976 O\n0.523870 0.408047 0.829023 O\n0.305153 0.329023 0.920976 O\n0.694847 0.670977 0.079024 O\n0.194847 0.115823 0.023870 O\n0.805153 0.884177 0.976130 O\n0.908047 0.384177 0.579024 O\n0.091953 0.615823 0.420976 O\n0.591953 0.170977 0.476130 O\n0.408047 0.829023 0.523870 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Eu",
"Te",
"O"
],
"chemical_system": "Eu-Li-O-Te",
"density": 5.95767306897478,
"density_atomic": 0.07766564117290918,
"volume": 1030.0565190969553,
"volume_molar": 7.753931685946865,
"formula_full": "Li12 Eu12 Te8 O48",
"formula_reduced": "Li3Eu3(TeO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -608.83713638,
"energy_per_atom": -7.6104642047499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -575.86113638,
"band_gap": 0.0836000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 71.9788474,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.427000Z",
"spacegroup": 230
},
{
"id": "mp-1163934",
"created_at": "2022-09-04T14:42:07.292724Z",
"structure_string": "Ca12 V8 Si12 O48\n1.0\n-6.114524 6.114524 6.114524\n6.114524 -6.114524 6.114524\n6.114524 6.114524 -6.114524\nCa V Si O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Ca\n0.750000 0.125000 0.375000 Ca\n0.375000 0.125000 0.250000 Ca\n0.125000 0.375000 0.750000 Ca\n0.250000 0.875000 0.625000 Ca\n0.125000 0.250000 0.375000 Ca\n0.625000 0.250000 0.875000 Ca\n0.750000 0.625000 0.875000 Ca\n0.875000 0.750000 0.625000 Ca\n0.875000 0.625000 0.250000 Ca\n0.625000 0.875000 0.750000 Ca\n0.375000 0.750000 0.125000 Ca\n0.500000 0.000000 0.000000 V\n0.500000 0.500000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.000000 0.000000 0.500000 V\n0.500000 0.500000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.587818 0.892108 0.383573 O\n0.383573 0.587818 0.892108 O\n0.295755 0.304291 0.912182 O\n0.491464 0.607892 0.195709 O\n0.304291 0.892108 0.008536 O\n0.116427 0.008536 0.204245 O\n0.383573 0.295755 0.491464 O\n0.892108 0.383573 0.587818 O\n0.195709 0.204245 0.587818 O\n0.491464 0.383573 0.295755 O\n0.892108 0.008536 0.304291 O\n0.607892 0.912182 0.116427 O\n0.912182 0.116427 0.607892 O\n0.295755 0.491464 0.383573 O\n0.587818 0.195709 0.204245 O\n0.204245 0.587818 0.195709 O\n0.008536 0.304291 0.892108 O\n0.912182 0.295755 0.304291 O\n0.008536 0.204245 0.116427 O\n0.804291 0.795755 0.412182 O\n0.195709 0.491464 0.607892 O\n0.607892 0.195709 0.491464 O\n0.204245 0.116427 0.008536 O\n0.116427 0.607892 0.912182 O\n0.412182 0.107892 0.616427 O\n0.616427 0.412182 0.107892 O\n0.704245 0.695709 0.087818 O\n0.508536 0.392108 0.804291 O\n0.695709 0.107892 0.991464 O\n0.883573 0.991464 0.795755 O\n0.616427 0.704245 0.508536 O\n0.107892 0.616427 0.412182 O\n0.883573 0.392108 0.087818 O\n0.795755 0.883573 0.991464 O\n0.392108 0.804291 0.508536 O\n0.695709 0.087818 0.704245 O\n0.804291 0.508536 0.392108 O\n0.991464 0.795755 0.883573 O\n0.087818 0.704245 0.695709 O\n0.991464 0.695709 0.107892 O\n0.795755 0.412182 0.804291 O\n0.412182 0.804291 0.795755 O\n0.704245 0.508536 0.616427 O\n0.087818 0.883573 0.392108 O\n0.392108 0.087818 0.883573 O\n0.107892 0.991464 0.695709 O\n0.508536 0.616427 0.704245 O\n0.304291 0.912182 0.295755 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"V",
"Si",
"O"
],
"chemical_system": "Ca-O-Si-V",
"density": 3.620010271177859,
"density_atomic": 0.08748669969543496,
"volume": 914.4247100245157,
"volume_molar": 6.883492897737272,
"formula_full": "Ca12 V8 Si12 O48",
"formula_reduced": "Ca3V2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -658.3424911500001,
"energy_per_atom": -8.229281139375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -611.76649115,
"band_gap": 1.8973000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0006476,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.086000Z",
"spacegroup": 230
},
{
"id": "mp-1251134",
"created_at": "2022-09-04T14:42:09.110754Z",
"structure_string": "V8 Zn12 Si12 O48\n1.0\n-5.952123 5.952123 5.952123\n5.952123 -5.952123 5.952123\n5.952123 5.952123 -5.952123\nV Zn Si O\n8 12 12 48\ndirect\n0.500000 0.000000 0.000000 V\n0.500000 0.500000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.000000 0.000000 0.500000 V\n0.500000 0.500000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.250000 0.375000 0.125000 Zn\n0.750000 0.125000 0.375000 Zn\n0.375000 0.125000 0.250000 Zn\n0.125000 0.375000 0.750000 Zn\n0.250000 0.875000 0.625000 Zn\n0.125000 0.250000 0.375000 Zn\n0.625000 0.250000 0.875000 Zn\n0.750000 0.625000 0.875000 Zn\n0.875000 0.750000 0.625000 Zn\n0.875000 0.625000 0.250000 Zn\n0.625000 0.875000 0.750000 Zn\n0.375000 0.750000 0.125000 Zn\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.585853 0.893810 0.376356 O\n0.376356 0.585853 0.893810 O\n0.290503 0.307957 0.914147 O\n0.482546 0.606190 0.192043 O\n0.307957 0.893810 0.017454 O\n0.123644 0.017454 0.209497 O\n0.376356 0.290503 0.482546 O\n0.893810 0.376356 0.585853 O\n0.192043 0.209497 0.585853 O\n0.482546 0.376356 0.290503 O\n0.893810 0.017454 0.307957 O\n0.606190 0.914147 0.123644 O\n0.914147 0.123644 0.606190 O\n0.290503 0.482546 0.376356 O\n0.585853 0.192043 0.209497 O\n0.209497 0.585853 0.192043 O\n0.017454 0.307957 0.893810 O\n0.914147 0.290503 0.307957 O\n0.017454 0.209497 0.123644 O\n0.807957 0.790503 0.414147 O\n0.192043 0.482546 0.606190 O\n0.606190 0.192043 0.482546 O\n0.209497 0.123644 0.017454 O\n0.123644 0.606190 0.914147 O\n0.414147 0.106190 0.623644 O\n0.623644 0.414147 0.106190 O\n0.709497 0.692043 0.085853 O\n0.517454 0.393810 0.807957 O\n0.692043 0.106190 0.982546 O\n0.876356 0.982546 0.790503 O\n0.623644 0.709497 0.517454 O\n0.106190 0.623644 0.414147 O\n0.876356 0.393810 0.085853 O\n0.790503 0.876356 0.982546 O\n0.393810 0.807957 0.517454 O\n0.692043 0.085853 0.709497 O\n0.807957 0.517454 0.393810 O\n0.982546 0.790503 0.876356 O\n0.085853 0.709497 0.692043 O\n0.982546 0.692043 0.106190 O\n0.790503 0.414147 0.807957 O\n0.414147 0.807957 0.790503 O\n0.709497 0.517454 0.623644 O\n0.085853 0.876356 0.393810 O\n0.393810 0.085853 0.876356 O\n0.106190 0.982546 0.692043 O\n0.517454 0.623644 0.709497 O\n0.307957 0.914147 0.290503 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"V",
"Zn",
"Si",
"O"
],
"chemical_system": "O-Si-V-Zn",
"density": 4.5229008064067555,
"density_atomic": 0.09484497007051754,
"volume": 843.4817359372853,
"volume_molar": 6.349457177879354,
"formula_full": "V8 Zn12 Si12 O48",
"formula_reduced": "V2Zn3(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -589.00103306,
"energy_per_atom": -7.362512913250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -542.42503306,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0429372,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.125000Z",
"spacegroup": 230
},
{
"id": "mp-1213017",
"created_at": "2022-09-04T14:42:10.373665Z",
"structure_string": "Gd12 Sc8 Al12 O48\n1.0\n-6.262996 6.262996 6.262996\n6.262996 -6.262996 6.262996\n6.262996 6.262996 -6.262996\nGd Sc Al O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Gd\n0.750000 0.625000 0.875000 Gd\n0.750000 0.125000 0.375000 Gd\n0.125000 0.250000 0.375000 Gd\n0.375000 0.750000 0.125000 Gd\n0.250000 0.875000 0.625000 Gd\n0.875000 0.750000 0.625000 Gd\n0.625000 0.250000 0.875000 Gd\n0.375000 0.125000 0.250000 Gd\n0.625000 0.875000 0.750000 Gd\n0.125000 0.375000 0.750000 Gd\n0.875000 0.625000 0.250000 Gd\n0.000000 0.000000 0.000000 Sc\n0.500000 0.000000 0.500000 Sc\n0.000000 0.500000 0.500000 Sc\n0.500000 0.000000 0.000000 Sc\n0.500000 0.500000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.500000 Sc\n0.000000 0.500000 0.000000 Sc\n0.250000 0.625000 0.375000 Al\n0.750000 0.375000 0.625000 Al\n0.750000 0.875000 0.125000 Al\n0.375000 0.250000 0.625000 Al\n0.625000 0.750000 0.375000 Al\n0.250000 0.125000 0.875000 Al\n0.125000 0.750000 0.875000 Al\n0.875000 0.250000 0.125000 Al\n0.625000 0.375000 0.250000 Al\n0.375000 0.625000 0.750000 Al\n0.875000 0.125000 0.750000 Al\n0.125000 0.875000 0.250000 Al\n0.476694 0.375823 0.288186 O\n0.523306 0.624177 0.711814 O\n0.587637 0.188509 0.211814 O\n0.912363 0.124177 0.600871 O\n0.288186 0.476694 0.375823 O\n0.311491 0.912363 0.288186 O\n0.412363 0.811491 0.788186 O\n0.087637 0.875823 0.399129 O\n0.711814 0.523306 0.624177 O\n0.688509 0.087637 0.711814 O\n0.023306 0.311491 0.899129 O\n0.211814 0.587637 0.188509 O\n0.124177 0.023306 0.211814 O\n0.976694 0.688509 0.100871 O\n0.788186 0.412363 0.811491 O\n0.875823 0.976694 0.788186 O\n0.600871 0.912363 0.124177 O\n0.188509 0.476694 0.600871 O\n0.399129 0.087637 0.875823 O\n0.811491 0.523306 0.399129 O\n0.899129 0.023306 0.311491 O\n0.375823 0.587637 0.899129 O\n0.100871 0.976694 0.688509 O\n0.624177 0.412363 0.100871 O\n0.375823 0.288186 0.476694 O\n0.587637 0.899129 0.375823 O\n0.624177 0.711814 0.523306 O\n0.412363 0.100871 0.624177 O\n0.124177 0.600871 0.912363 O\n0.023306 0.211814 0.124177 O\n0.875823 0.399129 0.087637 O\n0.976694 0.788186 0.875823 O\n0.311491 0.899129 0.023306 O\n0.912363 0.288186 0.311491 O\n0.688509 0.100871 0.976694 O\n0.087637 0.711814 0.688509 O\n0.188509 0.211814 0.587637 O\n0.476694 0.600871 0.188509 O\n0.811491 0.788186 0.412363 O\n0.523306 0.399129 0.811491 O\n0.288186 0.311491 0.912363 O\n0.711814 0.688509 0.087637 O\n0.211814 0.124177 0.023306 O\n0.788186 0.875823 0.976694 O\n0.899129 0.375823 0.587637 O\n0.100871 0.624177 0.412363 O\n0.600871 0.188509 0.476694 O\n0.399129 0.811491 0.523306 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Gd",
"Sc",
"Al",
"O"
],
"chemical_system": "Al-Gd-O-Sc",
"density": 5.641319269874371,
"density_atomic": 0.08141109434790589,
"volume": 982.6670509810905,
"volume_molar": 7.397199126527778,
"formula_full": "Gd12 Sc8 Al12 O48",
"formula_reduced": "Gd3Sc2Al3O12",
"formula_anonymous": "A2B3C3D12",
"energy": -805.40371289,
"energy_per_atom": -10.067546411124999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -772.4277128899998,
"band_gap": 3.2885000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 84.0065466,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.951000Z",
"spacegroup": 230
}
]
}