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=-band_gap&page=12157",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=12155",
"results": [
{
"id": "mp-1048072",
"created_at": "2022-09-04T14:44:27.448226Z",
"structure_string": "Ba2 Ti4 Tl2 O12\n1.0\n3.416294 0.000000 0.000000\n-0.006038 3.454433 0.000000\n-0.634297 -1.620327 26.841071\nBa Ti Tl O\n2 4 2 12\ndirect\n0.176514 0.160506 0.331901 Ba\n0.807731 0.836651 0.673273 Ba\n0.559856 0.555429 0.091463 Ti\n0.249093 0.397798 0.799200 Ti\n0.600496 0.607177 0.210068 Ti\n0.538483 0.435067 0.905069 Ti\n0.730078 0.723376 0.449525 Tl\n0.270024 0.277412 0.553177 Tl\n0.812431 0.379006 0.758863 O\n0.065585 0.568359 0.121357 O\n0.230573 0.225492 0.454587 O\n0.531917 0.948126 0.933401 O\n0.767481 0.772941 0.543957 O\n0.586022 0.095288 0.184843 O\n0.106007 0.623021 0.244690 O\n0.303021 0.320511 0.639397 O\n0.407439 0.904413 0.814867 O\n0.555800 0.041925 0.062424 O\n0.026891 0.425315 0.872081 O\n0.686026 0.675425 0.363844 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ba",
"Ti",
"Tl",
"O"
],
"chemical_system": "Ba-O-Ti-Tl",
"density": 5.592852789071956,
"density_atomic": 0.06313906448718541,
"volume": 316.76110760334694,
"volume_molar": 9.537899886404308,
"formula_full": "Ba2 Ti4 Tl2 O12",
"formula_reduced": "BaTi2TlO6",
"formula_anonymous": "ABC2D6",
"energy": -152.0207562,
"energy_per_atom": -7.601037809999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.7767562,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0846738,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.909000Z",
"spacegroup": 1
},
{
"id": "mp-1324064",
"created_at": "2022-09-04T14:44:27.456012Z",
"structure_string": "Ba2 Mg2 Tl2 Cr3 O10\n1.0\n3.804100 0.000000 0.000000\n-0.006786 3.885395 0.000000\n-1.767884 -0.614496 19.408725\nBa Mg Tl Cr O\n2 2 2 3 10\ndirect\n0.165982 0.170950 0.289093 Ba\n0.830929 0.902887 0.701470 Ba\n0.926946 0.932026 0.891011 Mg\n0.055680 0.139016 0.094110 Mg\n0.719505 0.767988 0.439639 Tl\n0.270088 0.310100 0.556507 Tl\n0.392591 0.423202 0.824402 Cr\n0.620414 0.645053 0.175256 Cr\n0.495019 0.665143 0.004255 Cr\n0.902688 0.421522 0.846242 O\n0.342381 0.414739 0.725638 O\n0.406895 0.926824 0.850625 O\n0.777986 0.744676 0.567609 O\n0.504375 0.175680 0.028952 O\n0.642944 0.142989 0.167667 O\n0.658208 0.663004 0.273148 O\n0.108983 0.641473 0.140021 O\n0.211462 0.200029 0.430565 O\n0.984886 0.702572 0.984752 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Ba",
"Mg",
"Tl",
"Cr",
"O"
],
"chemical_system": "Ba-Cr-Mg-O-Tl",
"density": 6.066408023953099,
"density_atomic": 0.06623224750084805,
"volume": 286.86932297981764,
"volume_molar": 9.092460224791392,
"formula_full": "Ba2 Mg2 Tl2 Cr3 O10",
"formula_reduced": "Ba2Mg2Tl2Cr3O10",
"formula_anonymous": "A2B2C2D3E10",
"energy": -130.80356592,
"energy_per_atom": -6.88439820631579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.93656592,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0493328,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.550000Z",
"spacegroup": 1
},
{
"id": "mp-1966",
"created_at": "2022-09-04T14:44:27.461817Z",
"structure_string": "Cu24 As8\n1.0\n-4.823522 4.823522 4.823522\n4.823522 -4.823522 4.823522\n4.823522 4.823522 -4.823522\nCu As\n24 8\ndirect\n0.352150 0.784212 0.694899 Cu\n0.842749 0.432062 0.147850 Cu\n0.067938 0.910687 0.715788 Cu\n0.589313 0.657251 0.805101 Cu\n0.657251 0.805101 0.589313 Cu\n0.805101 0.589313 0.657251 Cu\n0.284212 0.852150 0.194899 Cu\n0.342749 0.647850 0.932062 Cu\n0.157251 0.089313 0.305101 Cu\n0.432062 0.147850 0.842749 Cu\n0.694899 0.352150 0.784212 Cu\n0.784212 0.694899 0.352150 Cu\n0.715788 0.067938 0.910687 Cu\n0.910687 0.715788 0.067938 Cu\n0.147850 0.842749 0.432062 Cu\n0.410687 0.567938 0.215788 Cu\n0.932062 0.342749 0.647850 Cu\n0.852150 0.194899 0.284212 Cu\n0.567938 0.215788 0.410687 Cu\n0.647850 0.932062 0.342749 Cu\n0.194899 0.284212 0.852150 Cu\n0.305101 0.157251 0.089313 Cu\n0.089313 0.305101 0.157251 Cu\n0.215788 0.410687 0.567938 Cu\n0.437256 0.437256 0.437256 As\n0.500000 0.000000 0.562744 As\n0.000000 0.562744 0.500000 As\n0.562744 0.500000 0.000000 As\n0.000000 0.062744 0.500000 As\n0.062744 0.500000 0.000000 As\n0.500000 0.000000 0.062744 As\n0.937256 0.937256 0.937256 As\n",
"nsites": 32,
"nelements": 2,
"elements": [
"Cu",
"As"
],
"chemical_system": "As-Cu",
"density": 7.85865652973913,
"density_atomic": 0.07128484275911999,
"volume": 448.90328380370886,
"volume_molar": 8.447996133413008,
"formula_full": "Cu24 As8",
"formula_reduced": "Cu3As",
"formula_anonymous": "AB3",
"energy": -134.90761377,
"energy_per_atom": -4.2158629303125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.90761377,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0766457,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.673000Z",
"spacegroup": 220
},
{
"id": "mp-4732",
"created_at": "2022-09-04T14:44:27.467527Z",
"structure_string": "U1 Ga5 Co1\n1.0\n4.243816 0.000000 0.000000\n0.000000 4.243816 0.000000\n0.000000 0.000000 6.697816\nU Ga Co\n1 5 1\ndirect\n0.000000 0.000000 0.000000 U\n0.500000 0.500000 0.000000 Ga\n0.000000 0.500000 0.306203 Ga\n0.500000 0.000000 0.306203 Ga\n0.000000 0.500000 0.693797 Ga\n0.500000 0.000000 0.693797 Ga\n0.000000 0.000000 0.500000 Co\n",
"nsites": 7,
"nelements": 3,
"elements": [
"U",
"Ga",
"Co"
],
"chemical_system": "Co-Ga-U",
"density": 8.886912684961567,
"density_atomic": 0.05802988845215321,
"volume": 120.627493636691,
"volume_molar": 10.377653517230822,
"formula_full": "U1 Ga5 Co1",
"formula_reduced": "UGa5Co",
"formula_anonymous": "ABC5",
"energy": -35.81873974,
"energy_per_atom": -5.1169628199999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.81873974,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.336802,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.745000Z",
"spacegroup": 123
},
{
"id": "mp-1097198",
"created_at": "2022-09-04T14:44:21.280262Z",
"structure_string": "Y2 Ni1 Rh1\n1.0\n-4.971642 6.764998 9.898568\n4.971642 -6.764998 9.898568\n4.971642 6.764998 -9.898568\nY Ni Rh\n2 1 1\ndirect\n0.000000 0.253813 0.253813 Y\n0.000000 0.746187 0.746187 Y\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Y",
"Ni",
"Rh"
],
"chemical_system": "Ni-Rh-Y",
"density": 0.4232282181174944,
"density_atomic": 0.0030037245790064584,
"volume": 1331.6800175211401,
"volume_molar": 200.48911281978928,
"formula_full": "Y2 Ni1 Rh1",
"formula_reduced": "Y2NiRh",
"formula_anonymous": "ABC2",
"energy": -18.34865738,
"energy_per_atom": -4.587164345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.34865738,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2520642,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.755000Z",
"spacegroup": 71
},
{
"id": "mp-979459",
"created_at": "2022-09-04T14:44:27.522094Z",
"structure_string": "Sm5 Mg1\n1.0\n5.969916 -3.127405 0.000000\n5.969916 3.127405 0.000000\n4.331591 0.000000 5.163127\nSm Mg\n5 1\ndirect\n0.500000 0.154209 0.845791 Sm\n0.154209 0.845791 0.500000 Sm\n0.845791 0.500000 0.154209 Sm\n0.333487 0.333487 0.333487 Sm\n0.666513 0.666513 0.666513 Sm\n0.000000 0.000000 0.000000 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Sm",
"Mg"
],
"chemical_system": "Mg-Sm",
"density": 6.684584673272847,
"density_atomic": 0.031121183220182175,
"volume": 192.79472626570904,
"volume_molar": 19.350616322629485,
"formula_full": "Sm5 Mg1",
"formula_reduced": "Sm5Mg",
"formula_anonymous": "AB5",
"energy": -25.12145659,
"energy_per_atom": -4.186909431666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.12145659,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0429407,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.005000Z",
"spacegroup": 155
},
{
"id": "mp-5802",
"created_at": "2022-09-04T14:44:21.250557Z",
"structure_string": "Mn20 Si12 O48\n1.0\n-5.994759 5.994759 5.994759\n5.994759 -5.994759 5.994759\n5.994759 5.994759 -5.994759\nMn Si O\n20 12 48\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.250000 0.875000 0.625000 Mn\n0.750000 0.625000 0.875000 Mn\n0.625000 0.875000 0.750000 Mn\n0.875000 0.625000 0.250000 Mn\n0.625000 0.250000 0.875000 Mn\n0.875000 0.750000 0.625000 Mn\n0.750000 0.125000 0.375000 Mn\n0.250000 0.375000 0.125000 Mn\n0.375000 0.125000 0.250000 Mn\n0.125000 0.375000 0.750000 Mn\n0.375000 0.750000 0.125000 Mn\n0.125000 0.250000 0.375000 Mn\n0.125000 0.875000 0.250000 Si\n0.875000 0.125000 0.750000 Si\n0.250000 0.625000 0.375000 Si\n0.375000 0.250000 0.625000 Si\n0.750000 0.875000 0.125000 Si\n0.125000 0.750000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.625000 0.750000 0.375000 Si\n0.875000 0.250000 0.125000 Si\n0.250000 0.125000 0.875000 Si\n0.750000 0.375000 0.625000 Si\n0.625000 0.375000 0.250000 Si\n0.694018 0.088809 0.711299 O\n0.105209 0.982719 0.694018 O\n0.711299 0.517281 0.622490 O\n0.622490 0.711299 0.517281 O\n0.877510 0.394791 0.088809 O\n0.088809 0.877510 0.394791 O\n0.982719 0.694018 0.105209 O\n0.411191 0.105209 0.622490 O\n0.394791 0.805982 0.517281 O\n0.982719 0.788701 0.877510 O\n0.105209 0.622490 0.411191 O\n0.517281 0.394791 0.805982 O\n0.788701 0.877510 0.982719 O\n0.711299 0.694018 0.088809 O\n0.088809 0.711299 0.694018 O\n0.622490 0.411191 0.105209 O\n0.788701 0.411191 0.805982 O\n0.805982 0.517281 0.394791 O\n0.805982 0.788701 0.411191 O\n0.877510 0.982719 0.788701 O\n0.411191 0.805982 0.788701 O\n0.394791 0.088809 0.877510 O\n0.694018 0.105209 0.982719 O\n0.517281 0.622490 0.711299 O\n0.305982 0.911191 0.288701 O\n0.894791 0.017281 0.305982 O\n0.288701 0.482719 0.377510 O\n0.377510 0.288701 0.482719 O\n0.122490 0.605209 0.911191 O\n0.911191 0.122490 0.605209 O\n0.017281 0.305982 0.894791 O\n0.588809 0.894791 0.377510 O\n0.605209 0.194018 0.482719 O\n0.017281 0.211299 0.122490 O\n0.894791 0.377510 0.588809 O\n0.482719 0.605209 0.194018 O\n0.211299 0.122490 0.017281 O\n0.288701 0.305982 0.911191 O\n0.911191 0.288701 0.305982 O\n0.377510 0.588809 0.894791 O\n0.211299 0.588809 0.194018 O\n0.194018 0.482719 0.605209 O\n0.194018 0.211299 0.588809 O\n0.122490 0.017281 0.211299 O\n0.588809 0.194018 0.211299 O\n0.605209 0.911191 0.122490 O\n0.305982 0.894791 0.017281 O\n0.482719 0.377510 0.288701 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Mn",
"Si",
"O"
],
"chemical_system": "Mn-O-Si",
"density": 4.246565651204336,
"density_atomic": 0.09283565598954333,
"volume": 861.7378651259912,
"volume_molar": 6.486883402513268,
"formula_full": "Mn20 Si12 O48",
"formula_reduced": "Mn5(SiO4)3",
"formula_anonymous": "A3B5C12",
"energy": -688.29597199,
"energy_per_atom": -8.603699649875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -621.95997199,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 92.0010106,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.436000Z",
"spacegroup": 230
},
{
"id": "mp-1079324",
"created_at": "2022-09-04T14:44:21.245557Z",
"structure_string": "Cr6 As2 C2\n1.0\n1.489187 -5.125647 0.000000\n1.489187 5.125647 0.000000\n0.000000 0.000000 7.465583\nCr As C\n6 2 2\ndirect\n0.622989 0.377011 0.448088 Cr\n0.377011 0.622989 0.551912 Cr\n0.622989 0.377011 0.051912 Cr\n0.377011 0.622989 0.948088 Cr\n0.960995 0.039005 0.250000 Cr\n0.039005 0.960995 0.750000 Cr\n0.262320 0.737680 0.250000 As\n0.737680 0.262320 0.750000 As\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cr",
"As",
"C"
],
"chemical_system": "As-C-Cr",
"density": 7.078671928528282,
"density_atomic": 0.08774216505761463,
"volume": 113.97029003596667,
"volume_molar": 6.863451290546168,
"formula_full": "Cr6 As2 C2",
"formula_reduced": "Cr3AsC",
"formula_anonymous": "ABC3",
"energy": -86.43539288,
"energy_per_atom": -8.643539288,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.43539288,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0393979,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.216000Z",
"spacegroup": 63
},
{
"id": "mp-1028369",
"created_at": "2022-09-04T14:44:27.539817Z",
"structure_string": "Mg14 Ni1 C1\n1.0\n6.219699 -0.453789 0.000000\n-3.502842 6.067100 0.000000\n0.000000 0.000000 9.204425\nMg Ni C\n14 1 1\ndirect\n0.221457 0.360728 0.625000 Mg\n0.163168 0.831583 0.625000 Mg\n0.809439 0.430608 0.125000 Mg\n0.671710 0.304533 0.625000 Mg\n0.809439 0.878830 0.125000 Mg\n0.671710 0.867176 0.625000 Mg\n0.295339 0.105955 0.299420 Mg\n0.295339 0.105955 0.950580 Mg\n0.295339 0.689385 0.299420 Mg\n0.295339 0.689385 0.950580 Mg\n0.852532 0.176267 0.361765 Mg\n0.852532 0.176267 0.888235 Mg\n0.731529 0.615765 0.386982 Mg\n0.731529 0.615765 0.863018 Mg\n0.182396 0.341198 0.125000 Ni\n0.121202 0.810601 0.125000 C\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Ni",
"C"
],
"chemical_system": "C-Mg-Ni",
"density": 2.0511944254614507,
"density_atomic": 0.04809093929967839,
"volume": 332.7030046199784,
"volume_molar": 12.522402031852751,
"formula_full": "Mg14 Ni1 C1",
"formula_reduced": "Mg14NiC",
"formula_anonymous": "ABC14",
"energy": -34.70491389,
"energy_per_atom": -2.169057118125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.70491389,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.293000Z",
"spacegroup": 38
},
{
"id": "mp-1045986",
"created_at": "2022-09-04T14:44:27.493763Z",
"structure_string": "Sr2 Al1 Tl1 Fe2 O7\n1.0\n3.737037 0.000000 0.000000\n0.000000 3.737037 0.000000\n0.000000 0.000000 13.168920\nSr Al Tl Fe O\n2 1 1 2 7\ndirect\n0.500000 0.500000 0.813238 Sr\n0.500000 0.500000 0.186762 Sr\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Tl\n0.000000 0.000000 0.639137 Fe\n0.000000 0.000000 0.360863 Fe\n0.500000 0.000000 0.592800 O\n0.000000 0.500000 0.592800 O\n0.500000 0.000000 0.407200 O\n0.000000 0.500000 0.407200 O\n0.000000 0.000000 0.785506 O\n0.000000 0.000000 0.214494 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 13,
"nelements": 5,
"elements": [
"Sr",
"Al",
"Tl",
"Fe",
"O"
],
"chemical_system": "Al-Fe-O-Sr-Tl",
"density": 5.690953005836067,
"density_atomic": 0.07068681234415133,
"volume": 183.9098350723072,
"volume_molar": 8.51946856887553,
"formula_full": "Sr2 Al1 Tl1 Fe2 O7",
"formula_reduced": "Sr2AlTlFe2O7",
"formula_anonymous": "ABC2D2E7",
"energy": -88.07337586,
"energy_per_atom": -6.774875066153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.75237586,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.8566315,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.548000Z",
"spacegroup": 123
},
{
"id": "mp-849478",
"created_at": "2022-09-04T14:44:27.616193Z",
"structure_string": "Mn12 O10 F14\n1.0\n4.708041 0.070318 0.001345\n0.079351 5.719154 -0.012355\n0.009129 -0.035970 15.682509\nMn O F\n12 10 14\ndirect\n0.010351 0.169700 0.415362 Mn\n0.983472 0.825410 0.237079 Mn\n0.991683 0.149774 0.080538 Mn\n0.059091 0.168911 0.753159 Mn\n0.014554 0.858057 0.579397 Mn\n0.053681 0.833851 0.913077 Mn\n0.459048 0.329852 0.581407 Mn\n0.524216 0.364537 0.922360 Mn\n0.516780 0.359444 0.255025 Mn\n0.493739 0.647436 0.083435 Mn\n0.487299 0.649279 0.421401 Mn\n0.493670 0.649284 0.755767 Mn\n0.213028 0.105489 0.633979 O\n0.206091 0.884387 0.131856 O\n0.217651 0.891881 0.469534 O\n0.255015 0.884076 0.811169 O\n0.262089 0.396326 0.477428 O\n0.313548 0.400578 0.814775 O\n0.298837 0.614840 0.975047 O\n0.728828 0.380613 0.031325 O\n0.699744 0.620633 0.192637 O\n0.722745 0.394489 0.366005 O\n0.219848 0.106841 0.297811 F\n0.241056 0.119319 0.975342 F\n0.244145 0.377448 0.149053 F\n0.241677 0.612789 0.310571 F\n0.241851 0.604527 0.645675 F\n0.728316 0.620150 0.538110 F\n0.783397 0.616220 0.856697 F\n0.709189 0.372686 0.690687 F\n0.745389 0.114113 0.185722 F\n0.750036 0.115208 0.522347 F\n0.754249 0.887548 0.355743 F\n0.787013 0.880304 0.012525 F\n0.792244 0.126535 0.864681 F\n0.756432 0.867463 0.693276 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.268495549067641,
"density_atomic": 0.08527214187377737,
"volume": 422.17773834376516,
"volume_molar": 7.0622604612350095,
"formula_full": "Mn12 O10 F14",
"formula_reduced": "Mn6O5F7",
"formula_anonymous": "A5B6C7",
"energy": -272.74357527,
"energy_per_atom": -7.576210424166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.38957527,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 50.0012064,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.164000Z",
"spacegroup": 1
},
{
"id": "mp-20263",
"created_at": "2022-09-04T14:44:27.632755Z",
"structure_string": "Ca1 In1\n1.0\n3.864185 0.000000 0.000000\n0.000000 3.864185 0.000000\n0.000000 0.000000 3.864185\nCa In\n1 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 In\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ca",
"In"
],
"chemical_system": "Ca-In",
"density": 4.4577485688871885,
"density_atomic": 0.034662211243420525,
"volume": 57.69972336602253,
"volume_molar": 17.373792796162434,
"formula_full": "Ca1 In1",
"formula_reduced": "CaIn",
"formula_anonymous": "AB",
"energy": -5.6964017,
"energy_per_atom": -2.84820085,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.6964017,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015527,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.251000Z",
"spacegroup": 221
}
]
}