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=143",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=141",
"results": [
{
"id": "mp-891027",
"created_at": "2022-09-04T14:40:26.652277Z",
"structure_string": "Tb4 Ce4 O16\n1.0\n0.000000 5.473635 5.473635\n5.473635 0.000000 5.473635\n5.473635 5.473635 0.000000\nTb Ce O\n4 4 16\ndirect\n0.125000 0.625000 0.625000 Tb\n0.625000 0.625000 0.625000 Tb\n0.625000 0.625000 0.125000 Tb\n0.625000 0.125000 0.625000 Tb\n0.125000 0.125000 0.125000 Ce\n0.625000 0.125000 0.125000 Ce\n0.125000 0.625000 0.125000 Ce\n0.125000 0.125000 0.625000 Ce\n0.007559 0.492441 0.492441 O\n0.757559 0.757559 0.242441 O\n0.251335 0.748665 0.251335 O\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.251335 0.251335 0.748665 O\n0.757559 0.242441 0.757559 O\n0.007559 0.007559 0.492441 O\n0.007559 0.492441 0.007559 O\n0.750000 0.750000 0.750000 O\n0.242441 0.757559 0.757559 O\n0.492441 0.492441 0.007559 O\n0.250000 0.250000 0.250000 O\n0.757559 0.242441 0.242441 O\n0.492441 0.007559 0.492441 O\n0.492441 0.007559 0.007559 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Tb",
"Ce",
"O"
],
"chemical_system": "Ce-O-Tb",
"density": 7.351988414791971,
"density_atomic": 0.07317348584508672,
"volume": 327.98765458310464,
"volume_molar": 8.22994926434048,
"formula_full": "Tb4 Ce4 O16",
"formula_reduced": "TbCeO4",
"formula_anonymous": "ABC4",
"energy": -206.33007181,
"energy_per_atom": -8.597086325416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.33807181,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.2345301,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.078000Z",
"spacegroup": 227
},
{
"id": "mp-722294",
"created_at": "2022-09-04T14:40:25.778337Z",
"structure_string": "Nb12 Zn12 N4\n1.0\n0.000000 5.868165 5.868165\n5.868165 0.000000 5.868165\n5.868165 5.868165 0.000000\nNb Zn N\n12 12 4\ndirect\n0.431190 0.431190 0.068810 Nb\n0.068810 0.431190 0.068810 Nb\n0.431190 0.068810 0.068810 Nb\n0.068810 0.068810 0.431190 Nb\n0.431190 0.068810 0.431190 Nb\n0.068810 0.431190 0.431190 Nb\n0.818810 0.818810 0.181190 Nb\n0.181190 0.818810 0.181190 Nb\n0.818810 0.181190 0.181190 Nb\n0.181190 0.181190 0.818810 Nb\n0.818810 0.181190 0.818810 Nb\n0.181190 0.818810 0.818810 Nb\n0.832253 0.832253 0.503242 Zn\n0.832253 0.503242 0.832253 Zn\n0.503242 0.832253 0.832253 Zn\n0.832253 0.832253 0.832253 Zn\n0.417747 0.417747 0.746758 Zn\n0.417747 0.746758 0.417747 Zn\n0.746758 0.417747 0.417747 Zn\n0.417747 0.417747 0.417747 Zn\n0.625000 0.625000 0.125000 Zn\n0.625000 0.125000 0.625000 Zn\n0.125000 0.625000 0.625000 Zn\n0.625000 0.625000 0.625000 Zn\n0.125000 0.125000 0.625000 N\n0.125000 0.625000 0.125000 N\n0.625000 0.125000 0.125000 N\n0.125000 0.125000 0.125000 N\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Nb",
"Zn",
"N"
],
"chemical_system": "N-Nb-Zn",
"density": 8.035984971062078,
"density_atomic": 0.06928210675776617,
"volume": 404.1447541123068,
"volume_molar": 8.692202130999645,
"formula_full": "Nb12 Zn12 N4",
"formula_reduced": "Nb3Zn3N",
"formula_anonymous": "AB3C3",
"energy": -185.21717619,
"energy_per_atom": -6.6148991496428575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.77317619,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005007,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.633000Z",
"spacegroup": 227
},
{
"id": "mp-1444811",
"created_at": "2022-09-04T14:40:26.303137Z",
"structure_string": "Ni4 S8\n1.0\n0.000000 4.733888 4.733888\n4.733888 0.000000 4.733888\n4.733888 4.733888 0.000000\nNi S\n4 8\ndirect\n0.125000 0.125000 0.125000 Ni\n0.125000 0.625000 0.125000 Ni\n0.625000 0.125000 0.125000 Ni\n0.125000 0.125000 0.625000 Ni\n0.362917 0.911250 0.362917 S\n0.362917 0.362917 0.362917 S\n0.362917 0.362917 0.911250 S\n0.911250 0.362917 0.362917 S\n0.887083 0.887083 0.887083 S\n0.887083 0.338750 0.887083 S\n0.338750 0.887083 0.887083 S\n0.887083 0.887083 0.338750 S\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ni",
"S"
],
"chemical_system": "Ni-S",
"density": 3.845087901392923,
"density_atomic": 0.05655842596304113,
"volume": 212.16997813626503,
"volume_molar": 10.647645611522586,
"formula_full": "Ni4 S8",
"formula_reduced": "NiS2",
"formula_anonymous": "AB2",
"energy": -62.79287322,
"energy_per_atom": -5.232739435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.76887322,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0064261,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.843000Z",
"spacegroup": 227
},
{
"id": "mp-15974",
"created_at": "2022-09-04T14:40:26.584969Z",
"structure_string": "Mn2 Cr4 S8\n1.0\n0.000000 5.064874 5.064874\n5.064874 0.000000 5.064874\n5.064874 5.064874 0.000000\nMn Cr S\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Mn\n0.500000 0.500000 0.500000 Mn\n0.125000 0.625000 0.125000 Cr\n0.125000 0.125000 0.625000 Cr\n0.125000 0.125000 0.125000 Cr\n0.625000 0.125000 0.125000 Cr\n0.885873 0.342381 0.885873 S\n0.364127 0.364127 0.907619 S\n0.364127 0.364127 0.364127 S\n0.907619 0.364127 0.364127 S\n0.885873 0.885873 0.885873 S\n0.342381 0.885873 0.885873 S\n0.364127 0.907619 0.364127 S\n0.885873 0.885873 0.342381 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mn",
"Cr",
"S"
],
"chemical_system": "Cr-Mn-S",
"density": 3.6703953348272655,
"density_atomic": 0.053875597867786104,
"volume": 259.8579051383676,
"volume_molar": 11.177863445299833,
"formula_full": "Mn2 Cr4 S8",
"formula_reduced": "Mn(CrS2)2",
"formula_anonymous": "AB2C4",
"energy": -103.82151689,
"energy_per_atom": -7.415822635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.79751689,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.9998039,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.311000Z",
"spacegroup": 227
},
{
"id": "mp-555792",
"created_at": "2022-09-04T14:40:27.174820Z",
"structure_string": "Na2 Os4 O12\n1.0\n0.000000 5.096785 5.096785\n5.096785 0.000000 5.096785\n5.096785 5.096785 0.000000\nNa Os O\n2 4 12\ndirect\n0.000000 0.000000 0.000000 Na\n0.250000 0.250000 0.250000 Na\n0.625000 0.125000 0.625000 Os\n0.125000 0.625000 0.625000 Os\n0.625000 0.625000 0.125000 Os\n0.625000 0.625000 0.625000 Os\n0.691574 0.308426 0.308426 O\n0.308426 0.691574 0.691574 O\n0.308426 0.308426 0.691574 O\n0.308426 0.691574 0.308426 O\n0.941574 0.558426 0.558426 O\n0.558426 0.941574 0.558426 O\n0.691574 0.691574 0.308426 O\n0.558426 0.941574 0.941574 O\n0.558426 0.558426 0.941574 O\n0.941574 0.558426 0.941574 O\n0.691574 0.308426 0.691574 O\n0.941574 0.941574 0.558426 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Na",
"Os",
"O"
],
"chemical_system": "Na-O-Os",
"density": 6.263958072513666,
"density_atomic": 0.06797568107359593,
"volume": 264.800583322023,
"volume_molar": 8.859257700529616,
"formula_full": "Na2 Os4 O12",
"formula_reduced": "Na(OsO3)2",
"formula_anonymous": "AB2C6",
"energy": -134.73379553,
"energy_per_atom": -7.4852108627777785,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.48979553,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0130367,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.562000Z",
"spacegroup": 227
},
{
"id": "mp-1210037",
"created_at": "2022-09-04T14:40:27.517399Z",
"structure_string": "Yb4 Zn50 Rh2\n1.0\n-14.358743 -14.358743 -0.000000\n-14.358743 0.000000 -14.358743\n-0.000000 -14.358743 -14.358743\nYb Zn Rh\n4 50 2\ndirect\n0.875000 0.875000 0.875000 Yb\n0.375000 0.875000 0.875000 Yb\n0.875000 0.375000 0.875000 Yb\n0.875000 0.875000 0.375000 Yb\n0.513482 0.513482 0.245233 Zn\n0.727803 0.245233 0.513482 Zn\n0.245233 0.727803 0.513482 Zn\n0.513482 0.245233 0.513482 Zn\n0.022197 0.236518 0.504767 Zn\n0.236518 0.236518 0.504767 Zn\n0.513482 0.513482 0.727803 Zn\n0.245233 0.513482 0.727803 Zn\n0.236518 0.504767 0.236518 Zn\n0.022197 0.504767 0.236518 Zn\n0.727803 0.513482 0.245233 Zn\n0.236518 0.022197 0.236518 Zn\n0.504767 0.022197 0.236518 Zn\n0.513482 0.727803 0.513482 Zn\n0.504767 0.236518 0.022197 Zn\n0.236518 0.236518 0.022197 Zn\n0.245233 0.513482 0.513482 Zn\n0.513482 0.245233 0.727803 Zn\n0.727803 0.513482 0.513482 Zn\n0.513482 0.727803 0.245233 Zn\n0.236518 0.504767 0.022197 Zn\n0.504767 0.236518 0.236518 Zn\n0.236518 0.022197 0.504767 Zn\n0.022197 0.236518 0.236518 Zn\n-0.000000 -0.000000 -0.000000 Zn\n0.750000 0.750000 0.750000 Zn\n0.201596 0.680195 0.680195 Zn\n0.438013 0.680195 0.680195 Zn\n0.680195 0.438013 0.201596 Zn\n0.680195 0.680195 0.201596 Zn\n0.311987 0.069805 0.069805 Zn\n0.548404 0.069805 0.069805 Zn\n0.680195 0.201596 0.438013 Zn\n0.680195 0.680195 0.438013 Zn\n0.438013 0.201596 0.680195 Zn\n0.069805 0.311987 0.548404 Zn\n0.201596 0.438013 0.680195 Zn\n0.069805 0.548404 0.311987 Zn\n0.680195 0.201596 0.680195 Zn\n0.311987 0.069805 0.548404 Zn\n0.069805 0.069805 0.548404 Zn\n0.201596 0.680195 0.438013 Zn\n0.069805 0.548404 0.069805 Zn\n0.311987 0.548404 0.069805 Zn\n0.438013 0.680195 0.201596 Zn\n0.069805 0.311987 0.069805 Zn\n0.548404 0.311987 0.069805 Zn\n0.680195 0.438013 0.680195 Zn\n0.548404 0.069805 0.311987 Zn\n0.069805 0.069805 0.311987 Zn\n0.500000 0.500000 0.500000 Rh\n0.250000 0.250000 0.250000 Rh\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Yb",
"Zn",
"Rh"
],
"chemical_system": "Rh-Yb-Zn",
"density": 1.1690724061493698,
"density_atomic": 0.009458205903151268,
"volume": 5920.784615329851,
"volume_molar": 63.67106850564073,
"formula_full": "Yb4 Zn50 Rh2",
"formula_reduced": "Yb2Zn25Rh",
"formula_anonymous": "AB2C25",
"energy": -18.43172246,
"energy_per_atom": -0.32913790107142854,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.43172246,
"band_gap": 0.1143,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.2108808,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.963000Z",
"spacegroup": 227
},
{
"id": "mp-1214464",
"created_at": "2022-09-04T14:40:27.534595Z",
"structure_string": "Ca2 Nb2 O24 F4\n1.0\n-5.371500 -5.371500 0.000000\n-5.371500 0.000000 -5.371500\n0.000000 -5.371500 -5.371500\nCa Nb O F\n2 2 24 4\ndirect\n0.000000 0.000000 0.000000 Ca\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Nb\n0.250000 0.250000 0.250000 Nb\n0.522084 0.522084 0.188154 O\n0.767678 0.188154 0.522084 O\n0.188154 0.767678 0.522084 O\n0.522084 0.188154 0.522084 O\n0.982322 0.227916 0.561846 O\n0.227916 0.227916 0.561846 O\n0.522084 0.522084 0.767678 O\n0.188154 0.522084 0.767678 O\n0.227916 0.561846 0.227916 O\n0.982322 0.561846 0.227916 O\n0.767678 0.522084 0.188154 O\n0.227916 0.982322 0.227916 O\n0.561846 0.982322 0.227916 O\n0.522084 0.767678 0.522084 O\n0.561846 0.227916 0.982322 O\n0.227916 0.227916 0.982322 O\n0.188154 0.522084 0.522084 O\n0.522084 0.188154 0.767678 O\n0.767678 0.522084 0.522084 O\n0.522084 0.767678 0.188154 O\n0.227916 0.561846 0.982322 O\n0.561846 0.227916 0.227916 O\n0.227916 0.982322 0.561846 O\n0.982322 0.227916 0.227916 O\n0.875000 0.875000 0.875000 F\n0.375000 0.875000 0.875000 F\n0.875000 0.375000 0.875000 F\n0.875000 0.875000 0.375000 F\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ca",
"Nb",
"O",
"F"
],
"chemical_system": "Ca-F-Nb-O",
"density": 3.8889992412868435,
"density_atomic": 0.10323649289333672,
"volume": 309.96791060175,
"volume_molar": 5.833344964771359,
"formula_full": "Ca2 Nb2 O24 F4",
"formula_reduced": "CaNb(O6F)2",
"formula_anonymous": "ABC2D12",
"energy": -172.36024384,
"energy_per_atom": -5.38625762,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.02424384,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001912,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.556000Z",
"spacegroup": 227
},
{
"id": "mp-1271990",
"created_at": "2022-09-04T14:40:28.966994Z",
"structure_string": "Ca2 Cr4 O8\n1.0\n5.403680 -0.000010 3.119813\n1.801224 5.094625 3.119809\n0.000009 0.000001 6.239609\nCa Cr O\n2 4 8\ndirect\n0.875000 0.874999 0.875001 Ca\n0.125000 0.125001 0.125001 Ca\n0.500008 0.999997 0.499997 Cr\n0.999993 0.500002 0.500002 Cr\n0.500000 0.500000 0.999998 Cr\n0.500000 0.500001 0.499995 Cr\n0.731414 0.731415 0.731417 O\n0.268585 0.268585 0.694247 O\n0.268586 0.694245 0.268585 O\n0.694245 0.268585 0.268585 O\n0.731413 0.305755 0.731417 O\n0.305755 0.731415 0.731416 O\n0.268586 0.268586 0.268585 O\n0.731415 0.731415 0.305754 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-O",
"density": 4.022766764062386,
"density_atomic": 0.0815021228385348,
"volume": 171.7746668726118,
"volume_molar": 7.388937306492695,
"formula_full": "Ca2 Cr4 O8",
"formula_reduced": "CaCr2O4",
"formula_anonymous": "AB2C4",
"energy": -119.64268838,
"energy_per_atom": -8.545906312857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.15068838,
"band_gap": 2.1336000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0008066,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.811000Z",
"spacegroup": 227
},
{
"id": "mp-1016107",
"created_at": "2022-09-04T14:40:28.769764Z",
"structure_string": "Hf12 Zn12 N2\n1.0\n0.000000 5.991130 5.991130\n5.991130 0.000000 5.991130\n5.991130 5.991130 0.000000\nHf Zn N\n12 12 2\ndirect\n0.189535 0.810465 0.189535 Hf\n0.439535 0.060465 0.439535 Hf\n0.439535 0.060465 0.060465 Hf\n0.439535 0.439535 0.060465 Hf\n0.189535 0.810465 0.810465 Hf\n0.060465 0.439535 0.060465 Hf\n0.810465 0.810465 0.189535 Hf\n0.060465 0.439535 0.439535 Hf\n0.189535 0.189535 0.810465 Hf\n0.810465 0.189535 0.189535 Hf\n0.810465 0.189535 0.810465 Hf\n0.060465 0.060465 0.439535 Hf\n0.832268 0.503197 0.832268 Zn\n0.417732 0.417732 0.746803 Zn\n0.746803 0.417732 0.417732 Zn\n0.417732 0.417732 0.417732 Zn\n0.832268 0.832268 0.503197 Zn\n0.417732 0.746803 0.417732 Zn\n0.832268 0.832268 0.832268 Zn\n0.503197 0.832268 0.832268 Zn\n0.625000 0.125000 0.625000 Zn\n0.625000 0.625000 0.125000 Zn\n0.125000 0.625000 0.625000 Zn\n0.625000 0.625000 0.625000 Zn\n0.000000 0.000000 0.000000 N\n0.250000 0.250000 0.250000 N\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Hf",
"Zn",
"N"
],
"chemical_system": "Hf-N-Zn",
"density": 11.408306166881097,
"density_atomic": 0.060452897627596175,
"volume": 430.08691097267183,
"volume_molar": 9.961707372734686,
"formula_full": "Hf12 Zn12 N2",
"formula_reduced": "Hf6Zn6N",
"formula_anonymous": "AB6C6",
"energy": -164.83880542,
"energy_per_atom": -6.339954054615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.11680542,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3197618,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.688000Z",
"spacegroup": 227
},
{
"id": "mp-4324",
"created_at": "2022-09-04T14:40:29.526324Z",
"structure_string": "Tm4 Cd2 S8\n1.0\n0.000000 5.592851 5.592851\n5.592851 0.000000 5.592851\n5.592851 5.592851 0.000000\nTm Cd S\n4 2 8\ndirect\n0.625000 0.125000 0.125000 Tm\n0.125000 0.125000 0.125000 Tm\n0.125000 0.625000 0.125000 Tm\n0.125000 0.125000 0.625000 Tm\n0.750000 0.750000 0.750000 Cd\n0.500000 0.500000 0.500000 Cd\n0.366728 0.366728 0.366728 S\n0.350183 0.883272 0.883272 S\n0.883272 0.883272 0.350183 S\n0.883272 0.350183 0.883272 S\n0.366728 0.366728 0.899817 S\n0.366728 0.899817 0.366728 S\n0.883272 0.883272 0.883272 S\n0.899817 0.366728 0.366728 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Tm",
"Cd",
"S"
],
"chemical_system": "Cd-S-Tm",
"density": 5.491390210944559,
"density_atomic": 0.04001273998040745,
"volume": 349.8885606648085,
"volume_molar": 15.05055830455197,
"formula_full": "Tm4 Cd2 S8",
"formula_reduced": "Tm2CdS4",
"formula_anonymous": "AB2C4",
"energy": -80.29877476,
"energy_per_atom": -5.735626768571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.27477476,
"band_gap": 1.1785,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.998000Z",
"spacegroup": 227
},
{
"id": "mp-1047726",
"created_at": "2022-09-04T14:40:29.602019Z",
"structure_string": "Mg2 Mo4 O8\n1.0\n0.000000 4.494806 4.494806\n4.494806 0.000000 4.494806\n4.494806 4.494806 0.000000\nMg Mo O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Mg\n0.125000 0.125000 0.625000 Mo\n0.125000 0.625000 0.125000 Mo\n0.125000 0.125000 0.125000 Mo\n0.625000 0.125000 0.125000 Mo\n0.367979 0.896062 0.367979 O\n0.367979 0.367979 0.367979 O\n0.896062 0.367979 0.367979 O\n0.882021 0.882021 0.353938 O\n0.353938 0.882021 0.882021 O\n0.882021 0.882021 0.882021 O\n0.367979 0.367979 0.896062 O\n0.882021 0.353938 0.882021 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Mo",
"O"
],
"chemical_system": "Mg-Mo-O",
"density": 5.123389840831912,
"density_atomic": 0.07708416711228436,
"volume": 181.61965711592828,
"volume_molar": 7.812422428107541,
"formula_full": "Mg2 Mo4 O8",
"formula_reduced": "Mg(MoO2)2",
"formula_anonymous": "AB2C4",
"energy": -116.35469157,
"energy_per_atom": -8.311049397857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.05069157,
"band_gap": 2.1947,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9998946,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.234000Z",
"spacegroup": 227
},
{
"id": "mp-1179487",
"created_at": "2022-09-04T14:40:29.641961Z",
"structure_string": "Ta12 Hg2 Br32 O36\n1.0\n0.000000 10.683531 10.683531\n10.683531 0.000000 10.683531\n10.683531 10.683531 0.000000\nTa Hg Br O\n12 2 32 36\ndirect\n0.358686 0.641314 0.641314 Ta\n0.641314 0.358686 0.358686 Ta\n0.641314 0.641314 0.358686 Ta\n0.358686 0.358686 0.641314 Ta\n0.641314 0.358686 0.641314 Ta\n0.358686 0.641314 0.358686 Ta\n0.891314 0.608686 0.608686 Ta\n0.608686 0.891314 0.891314 Ta\n0.608686 0.608686 0.891314 Ta\n0.891314 0.891314 0.608686 Ta\n0.608686 0.891314 0.608686 Ta\n0.891314 0.608686 0.891314 Ta\n0.250000 0.250000 0.250000 Hg\n0.000000 0.000000 0.000000 Hg\n0.260388 0.497592 0.744428 Br\n0.497592 0.260388 0.497592 Br\n0.744428 0.497592 0.260388 Br\n0.497592 0.744428 0.497592 Br\n0.497592 0.744428 0.260388 Br\n0.260388 0.497592 0.497592 Br\n0.497592 0.260388 0.744428 Br\n0.744428 0.497592 0.497592 Br\n0.744428 0.260388 0.497592 Br\n0.497592 0.497592 0.260388 Br\n0.260388 0.744428 0.497592 Br\n0.497592 0.497592 0.744428 Br\n0.989612 0.752408 0.505572 Br\n0.752408 0.989612 0.752408 Br\n0.505572 0.752408 0.989612 Br\n0.752408 0.505572 0.752408 Br\n0.752408 0.505572 0.989612 Br\n0.989612 0.752408 0.752408 Br\n0.752408 0.989612 0.505572 Br\n0.505572 0.752408 0.752408 Br\n0.505572 0.989612 0.752408 Br\n0.752408 0.752408 0.989612 Br\n0.989612 0.505572 0.752408 Br\n0.752408 0.752408 0.505572 Br\n0.033963 0.322012 0.322012 Br\n0.322012 0.033963 0.322012 Br\n0.322012 0.322012 0.033963 Br\n0.322012 0.322012 0.322012 Br\n0.216037 0.927988 0.927988 Br\n0.927988 0.216037 0.927988 Br\n0.927988 0.927988 0.216037 Br\n0.927988 0.927988 0.927988 Br\n0.278226 0.721774 0.721774 O\n0.721774 0.278226 0.278226 O\n0.721774 0.721774 0.278226 O\n0.278226 0.278226 0.721774 O\n0.721774 0.278226 0.721774 O\n0.278226 0.721774 0.278226 O\n0.971774 0.528226 0.528226 O\n0.528226 0.971774 0.971774 O\n0.528226 0.528226 0.971774 O\n0.971774 0.971774 0.528226 O\n0.528226 0.971774 0.528226 O\n0.971774 0.528226 0.971774 O\n0.600395 0.183663 0.183663 O\n0.183663 0.600395 0.032278 O\n0.183663 0.032278 0.600395 O\n0.032278 0.183663 0.183663 O\n0.183663 0.183663 0.600395 O\n0.600395 0.032278 0.183663 O\n0.032278 0.600395 0.183663 O\n0.183663 0.183663 0.032278 O\n0.183663 0.600395 0.183663 O\n0.032278 0.183663 0.600395 O\n0.600395 0.183663 0.032278 O\n0.183663 0.032278 0.183663 O\n0.649605 0.066337 0.066337 O\n0.066337 0.649605 0.217722 O\n0.066337 0.217722 0.649605 O\n0.217722 0.066337 0.066337 O\n0.066337 0.066337 0.649605 O\n0.649605 0.217722 0.066337 O\n0.217722 0.649605 0.066337 O\n0.066337 0.066337 0.217722 O\n0.066337 0.649605 0.066337 O\n0.217722 0.066337 0.649605 O\n0.649605 0.066337 0.217722 O\n0.066337 0.217722 0.066337 O\n",
"nsites": 82,
"nelements": 4,
"elements": [
"Ta",
"Hg",
"Br",
"O"
],
"chemical_system": "Br-Hg-O-Ta",
"density": 3.884770760360127,
"density_atomic": 0.03362322858623257,
"volume": 2438.79018904139,
"volume_molar": 17.91065585672471,
"formula_full": "Ta12 Hg2 Br32 O36",
"formula_reduced": "Ta6Hg(Br8O9)2",
"formula_anonymous": "AB6C16D18",
"energy": -418.22487878999993,
"energy_per_atom": -5.100303399878048,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -418.22487878999993,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0093509,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.084000Z",
"spacegroup": 227
}
]
}