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=1761",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=1759",
"results": [
{
"id": "mp-1518774",
"created_at": "2022-09-04T14:44:58.061769Z",
"structure_string": "Sr8 Gd4 Nb4 O24\n1.0\n8.426562 -0.000000 -0.000000\n0.000000 8.426562 -0.000000\n0.000000 0.000000 8.426562\nSr Gd Nb O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 -0.000000 -0.000000 Sr\n0.000000 -0.000000 0.500000 Sr\n0.000000 0.500000 -0.000000 Sr\n0.500000 -0.000000 -0.000000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 Gd\n0.750000 0.250000 0.250000 Gd\n0.250000 0.750000 0.250000 Gd\n0.250000 0.250000 0.750000 Gd\n0.250000 0.250000 0.250000 Nb\n0.250000 0.750000 0.750000 Nb\n0.750000 0.250000 0.750000 Nb\n0.750000 0.750000 0.250000 Nb\n0.216445 0.291184 0.484447 O\n0.216445 0.708816 0.515553 O\n0.783555 0.291184 0.515553 O\n0.783555 0.708816 0.484447 O\n0.291184 0.484447 0.216445 O\n0.708816 0.515553 0.216445 O\n0.291184 0.515553 0.783555 O\n0.708816 0.484447 0.783555 O\n0.484447 0.216445 0.291184 O\n0.515553 0.216445 0.708816 O\n0.515553 0.783555 0.291184 O\n0.484447 0.783555 0.708816 O\n0.283555 0.208816 0.015553 O\n0.283555 0.791184 0.984447 O\n0.716445 0.208816 0.984447 O\n0.716445 0.791184 0.015553 O\n0.208816 0.015553 0.283555 O\n0.791184 0.984447 0.283555 O\n0.208816 0.984447 0.716445 O\n0.791184 0.015553 0.716445 O\n0.015553 0.283555 0.208816 O\n0.984447 0.283555 0.791184 O\n0.984447 0.716445 0.208816 O\n0.015553 0.716445 0.791184 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Sr",
"Gd",
"Nb",
"O"
],
"chemical_system": "Gd-Nb-O-Sr",
"density": 5.787924270569264,
"density_atomic": 0.06685112647251046,
"volume": 598.3444425046183,
"volume_molar": 9.008286139316345,
"formula_full": "Sr8 Gd4 Nb4 O24",
"formula_reduced": "Sr2GdNbO6",
"formula_anonymous": "ABC2D6",
"energy": -365.5592563,
"energy_per_atom": -9.138981407500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -349.0712563,
"band_gap": 2.8344000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 28.0000019,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.052000Z",
"spacegroup": 201
},
{
"id": "mp-1226157",
"created_at": "2022-09-04T14:39:31.618603Z",
"structure_string": "Cs2 Ti1 W3 O12\n1.0\n6.344740 -3.706685 0.000000\n6.344740 3.706685 0.000000\n4.179244 0.000000 6.043936\nCs Ti W O\n2 1 3 12\ndirect\n0.633426 0.633426 0.633426 Cs\n0.366574 0.366574 0.366574 Cs\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.000000 W\n0.000000 0.000000 0.500000 W\n0.000000 0.500000 0.000000 W\n0.940602 0.312376 0.312376 O\n0.312370 0.941172 0.941172 O\n0.312376 0.312376 0.940602 O\n0.941172 0.941172 0.312370 O\n0.941172 0.312370 0.941172 O\n0.312376 0.940602 0.312376 O\n0.059398 0.687624 0.687624 O\n0.687630 0.058828 0.058828 O\n0.687624 0.687624 0.059398 O\n0.058828 0.058828 0.687630 O\n0.058828 0.687630 0.058828 O\n0.687624 0.059398 0.687624 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Cs",
"Ti",
"W",
"O"
],
"chemical_system": "Cs-O-Ti-W",
"density": 6.175229036558174,
"density_atomic": 0.06331741004970333,
"volume": 284.2820005725161,
"volume_molar": 9.511034572122735,
"formula_full": "Cs2 Ti1 W3 O12",
"formula_reduced": "Cs2Ti(WO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -153.08953219,
"energy_per_atom": -8.504974010555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.53153219,
"band_gap": 2.8344,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000971,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.190000Z",
"spacegroup": 166
},
{
"id": "mp-766707",
"created_at": "2022-09-04T14:42:48.245331Z",
"structure_string": "Li12 Co4 P4 C4 O28\n1.0\n6.370322 0.000000 0.000000\n0.000000 8.649739 0.000000\n0.000000 0.886577 9.626219\nLi Co P C O\n12 4 4 4 28\ndirect\n0.758398 0.886945 0.355347 Li\n0.741602 0.886945 0.855347 Li\n0.492969 0.718780 0.622756 Li\n0.007031 0.718780 0.122756 Li\n0.250290 0.639123 0.362511 Li\n0.249710 0.639123 0.862511 Li\n0.749710 0.360877 0.637489 Li\n0.750290 0.360877 0.137489 Li\n0.507031 0.281220 0.377244 Li\n0.992969 0.281220 0.877244 Li\n0.241602 0.113055 0.644653 Li\n0.258398 0.113055 0.144653 Li\n0.996807 0.739512 0.621754 Co\n0.503193 0.739512 0.121754 Co\n0.003193 0.260488 0.378246 Co\n0.496807 0.260488 0.878246 Co\n0.762227 0.593144 0.386404 P\n0.737773 0.593144 0.886404 P\n0.237773 0.406856 0.613596 P\n0.262227 0.406856 0.113596 P\n0.245662 0.952227 0.401850 C\n0.254338 0.952227 0.901850 C\n0.754338 0.047773 0.598150 C\n0.745662 0.047773 0.098150 C\n0.269636 0.935598 0.273440 O\n0.781876 0.907468 0.556142 O\n0.230364 0.935598 0.773440 O\n0.251909 0.833886 0.495301 O\n0.718124 0.907468 0.056142 O\n0.248091 0.833886 0.995301 O\n0.947273 0.694172 0.327729 O\n0.561891 0.684589 0.332927 O\n0.938109 0.684589 0.832927 O\n0.552727 0.694172 0.827729 O\n0.238666 0.574272 0.656961 O\n0.766132 0.586634 0.549011 O\n0.261334 0.574272 0.156961 O\n0.733868 0.586634 0.049011 O\n0.233868 0.413366 0.450989 O\n0.761334 0.425728 0.343039 O\n0.266132 0.413366 0.950989 O\n0.738666 0.425728 0.843039 O\n0.052727 0.305828 0.672271 O\n0.438109 0.315411 0.667073 O\n0.447273 0.305828 0.172271 O\n0.061891 0.315411 0.167073 O\n0.748091 0.166114 0.504699 O\n0.218124 0.092532 0.443858 O\n0.751909 0.166114 0.004699 O\n0.730364 0.064402 0.726560 O\n0.281876 0.092532 0.943858 O\n0.769636 0.064402 0.226560 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Li",
"Co",
"P",
"C",
"O"
],
"chemical_system": "C-Co-Li-O-P",
"density": 2.9394732205438245,
"density_atomic": 0.09803546600615044,
"volume": 530.4202868453513,
"volume_molar": 6.142818517965925,
"formula_full": "Li12 Co4 P4 C4 O28",
"formula_reduced": "Li3CoPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -366.59280784,
"energy_per_atom": -7.049861689230768,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -340.80480784,
"band_gap": 2.8344,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9999822,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.315000Z",
"spacegroup": 14
},
{
"id": "mp-1043735",
"created_at": "2022-09-04T14:41:52.735528Z",
"structure_string": "Ta2 Ti2 P6 O24\n1.0\n8.882968 -0.048581 -0.033878\n4.649657 7.569027 -0.033878\n4.649657 2.583941 7.114392\nTa Ti P O\n2 2 6 24\ndirect\n0.360732 0.360732 0.360732 Ta\n0.860732 0.860732 0.860732 Ta\n0.139810 0.139810 0.139810 Ti\n0.639810 0.639810 0.639810 Ti\n0.029538 0.465227 0.753274 P\n0.465227 0.753274 0.029538 P\n0.753274 0.029538 0.465227 P\n0.253274 0.965227 0.529538 P\n0.529538 0.253274 0.965227 P\n0.965227 0.529538 0.253274 P\n0.136886 0.502127 0.282171 O\n0.282171 0.136886 0.502127 O\n0.061534 0.287573 0.922331 O\n0.502127 0.282171 0.136886 O\n0.002127 0.636887 0.782171 O\n0.211278 0.441864 0.579106 O\n0.287573 0.922331 0.061534 O\n0.441864 0.579106 0.211278 O\n0.215058 0.999070 0.364162 O\n0.579106 0.211278 0.441864 O\n0.079106 0.941864 0.711278 O\n0.364162 0.215058 0.999070 O\n0.636887 0.782171 0.002127 O\n0.922331 0.061534 0.287573 O\n0.422331 0.787573 0.561534 O\n0.782171 0.002127 0.636887 O\n0.561534 0.422331 0.787573 O\n0.711278 0.079106 0.941864 O\n0.787573 0.561534 0.422331 O\n0.999070 0.364162 0.215058 O\n0.499070 0.715058 0.864162 O\n0.941864 0.711278 0.079106 O\n0.715058 0.864162 0.499070 O\n0.864162 0.499070 0.715058 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Ta",
"Ti",
"P",
"O"
],
"chemical_system": "O-P-Ta-Ti",
"density": 3.5432498717741123,
"density_atomic": 0.0706102176866241,
"volume": 481.51671406673375,
"volume_molar": 8.528710089419244,
"formula_full": "Ta2 Ti2 P6 O24",
"formula_reduced": "TaTi(PO4)3",
"formula_anonymous": "ABC3D12",
"energy": -294.07392509,
"energy_per_atom": -8.649233090882353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.58592509,
"band_gap": 2.8341000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012878,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.206000Z",
"spacegroup": 161
},
{
"id": "mp-1046414",
"created_at": "2022-09-04T14:40:17.486400Z",
"structure_string": "Sr2 Mg2 Cr2 P4 O16\n1.0\n5.544207 -0.039596 -1.135800\n-1.486221 6.254638 -2.358553\n-0.106489 0.049680 9.374285\nSr Mg Cr P O\n2 2 2 4 16\ndirect\n0.257131 0.802462 0.054569 Sr\n0.742869 0.197538 0.945431 Sr\n0.992728 0.391998 0.648435 Mg\n0.007272 0.608002 0.351565 Mg\n0.640968 0.843557 0.548462 Cr\n0.359032 0.156443 0.451538 Cr\n0.390820 0.423442 0.235185 P\n0.609180 0.576558 0.764815 P\n0.837700 0.022818 0.298256 P\n0.162300 0.977182 0.701744 P\n0.820541 0.555247 0.889962 O\n0.653301 0.477708 0.212764 O\n0.661529 0.802297 0.760165 O\n0.953245 0.107883 0.687791 O\n0.346699 0.522292 0.787236 O\n0.036040 0.740897 0.585728 O\n0.963960 0.259103 0.414272 O\n0.261699 0.002144 0.872776 O\n0.338471 0.197703 0.239835 O\n0.738301 0.997856 0.127224 O\n0.179459 0.444753 0.110038 O\n0.366838 0.584072 0.395242 O\n0.633162 0.415928 0.604758 O\n0.621354 0.928929 0.353199 O\n0.046755 0.892117 0.312209 O\n0.378646 0.071070 0.646801 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Sr",
"Mg",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Mg-O-P-Sr",
"density": 3.621739699390511,
"density_atomic": 0.08012634305153254,
"volume": 324.4875406740868,
"volume_molar": 7.5158063261752925,
"formula_full": "Sr2 Mg2 Cr2 P4 O16",
"formula_reduced": "SrMgCr(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -203.09811054,
"energy_per_atom": -7.81146579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.10811054,
"band_gap": 2.8341000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.000261,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.615000Z",
"spacegroup": 2
},
{
"id": "mp-695079",
"created_at": "2022-09-04T14:46:36.147373Z",
"structure_string": "Rb1 Al6 H20 N5 F24\n1.0\n5.337196 0.000000 0.000000\n0.070587 5.356537 0.000000\n0.370336 0.179701 18.710495\nRb Al H N F\n1 6 20 5 24\ndirect\n0.100680 0.367614 0.820109 Rb\n0.339111 0.714537 0.346626 Al\n0.656923 0.373945 0.657859 Al\n0.848583 0.221709 0.336658 Al\n0.990544 0.972391 0.995344 Al\n0.159678 0.905840 0.670127 Al\n0.493468 0.483483 0.002297 Al\n0.501596 0.134171 0.190392 H\n0.823993 0.559233 0.120753 H\n0.821284 0.939092 0.504474 H\n0.988431 0.375092 0.176681 H\n0.848487 0.710919 0.243598 H\n0.836762 0.820721 0.218101 H\n0.010209 0.326974 0.090022 H\n0.143819 0.792855 0.231921 H\n0.143519 0.584529 0.120983 H\n0.143810 0.873782 0.587836 H\n0.213179 0.520747 0.588367 H\n0.187806 0.308280 0.469451 H\n0.308536 0.014919 0.475107 H\n0.494154 0.263654 0.489402 H\n0.391781 0.199269 0.407756 H\n0.573768 0.423663 0.848800 H\n0.611425 0.066339 0.795886 H\n0.498411 0.782635 0.784013 H\n0.635561 0.853459 0.862738 H\n0.813797 0.830164 0.787814 H\n0.473408 0.047447 0.142022 N\n0.779832 0.749791 0.502680 N\n0.993062 0.467136 0.127156 N\n0.344376 0.197487 0.461019 N\n0.638330 0.879139 0.808186 N\n0.491920 0.507060 0.093962 F\n0.312602 0.726900 0.239167 F\n0.581258 0.960484 0.336888 F\n0.580559 0.473664 0.333887 F\n0.842242 0.222400 0.427372 F\n0.639202 0.303446 0.571319 F\n0.983270 0.973534 0.087029 F\n0.866524 0.608902 0.683073 F\n0.856949 0.222149 0.244587 F\n0.888426 0.135149 0.686306 F\n0.097995 0.964469 0.335566 F\n0.148291 0.857253 0.763847 F\n0.096415 0.471964 0.334458 F\n0.992138 0.980241 0.902146 F\n0.310706 0.704995 0.438016 F\n0.245328 0.238816 0.993724 F\n0.122151 0.375812 0.576338 F\n0.242815 0.724028 0.992389 F\n0.407489 0.614085 0.670579 F\n0.409317 0.139579 0.685290 F\n0.613699 0.372273 0.791321 F\n0.501552 0.495078 0.902317 F\n0.738409 0.238667 0.994504 F\n0.741488 0.727369 0.991600 F\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Rb",
"Al",
"H",
"N",
"F"
],
"chemical_system": "Al-F-H-N-Rb",
"density": 2.4633125265514404,
"density_atomic": 0.10469006965951327,
"volume": 534.9122431777008,
"volume_molar": 5.7523514690419,
"formula_full": "Rb1 Al6 H20 N5 F24",
"formula_reduced": "RbAl6H20N5F24",
"formula_anonymous": "AB5C6D20E24",
"energy": -289.64295172000004,
"energy_per_atom": -5.172195566428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -278.55495172,
"band_gap": 2.8341,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0002337,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.212000Z",
"spacegroup": 1
},
{
"id": "mp-695995",
"created_at": "2022-09-04T14:44:19.506355Z",
"structure_string": "Re8 Sb8 H32 O56\n1.0\n5.776740 0.000000 0.000000\n0.000000 11.963358 0.000000\n0.000000 0.000000 18.516610\nRe Sb H O\n8 8 32 56\ndirect\n0.006308 0.373821 0.079969 Re\n0.506308 0.626179 0.420031 Re\n0.993692 0.126179 0.579969 Re\n0.493692 0.873821 0.920031 Re\n0.993692 0.626179 0.920031 Re\n0.493692 0.373821 0.579969 Re\n0.006308 0.873821 0.420031 Re\n0.506308 0.126179 0.079969 Re\n0.025120 0.157509 0.910847 Sb\n0.525120 0.842491 0.589153 Sb\n0.974880 0.342491 0.410847 Sb\n0.474880 0.657509 0.089153 Sb\n0.974880 0.842491 0.089153 Sb\n0.474880 0.157509 0.410847 Sb\n0.025120 0.657509 0.589153 Sb\n0.525120 0.342491 0.910847 Sb\n0.990599 0.010667 0.786872 H\n0.490599 0.989333 0.713128 H\n0.009401 0.489333 0.286872 H\n0.509401 0.510667 0.213128 H\n0.009401 0.989333 0.213128 H\n0.509401 0.010667 0.286872 H\n0.990599 0.510667 0.713128 H\n0.490599 0.489333 0.786872 H\n0.798409 0.109004 0.782314 H\n0.298409 0.890996 0.717686 H\n0.201591 0.390996 0.282314 H\n0.701591 0.609004 0.217686 H\n0.201591 0.890996 0.217686 H\n0.701591 0.109004 0.282314 H\n0.798409 0.609004 0.717686 H\n0.298409 0.390996 0.782314 H\n0.430074 0.153994 0.791986 H\n0.930074 0.846006 0.708014 H\n0.569926 0.346006 0.291986 H\n0.069926 0.653994 0.208014 H\n0.569926 0.846006 0.208014 H\n0.069926 0.153994 0.291986 H\n0.430074 0.653994 0.708014 H\n0.930074 0.346006 0.791986 H\n0.525723 0.178905 0.712505 H\n0.025723 0.821095 0.787495 H\n0.474277 0.321095 0.212505 H\n0.974277 0.678905 0.287495 H\n0.474277 0.821095 0.287495 H\n0.974277 0.178905 0.212505 H\n0.525723 0.678905 0.787495 H\n0.025723 0.321095 0.712505 H\n0.126366 0.293718 0.008086 O\n0.626366 0.706282 0.491914 O\n0.873634 0.206282 0.508086 O\n0.373634 0.793718 0.991914 O\n0.873634 0.706282 0.991914 O\n0.373634 0.293718 0.508086 O\n0.126366 0.793718 0.491914 O\n0.626366 0.206282 0.008086 O\n0.217291 0.458818 0.119484 O\n0.717291 0.541182 0.380516 O\n0.782709 0.041182 0.619484 O\n0.282709 0.958818 0.880516 O\n0.782709 0.541182 0.880516 O\n0.282709 0.458818 0.619484 O\n0.217291 0.958818 0.380516 O\n0.717291 0.041182 0.119484 O\n0.885631 0.287308 0.146140 O\n0.385631 0.712692 0.353860 O\n0.114369 0.212692 0.646140 O\n0.614369 0.787308 0.853860 O\n0.114369 0.712692 0.853860 O\n0.614369 0.287308 0.646140 O\n0.885631 0.787308 0.353860 O\n0.385631 0.212692 0.146140 O\n0.785612 0.459414 0.046168 O\n0.285612 0.540586 0.453832 O\n0.214388 0.040586 0.546168 O\n0.714388 0.959414 0.953832 O\n0.214388 0.540586 0.953832 O\n0.714388 0.459414 0.546168 O\n0.785612 0.959414 0.453832 O\n0.285612 0.040586 0.046168 O\n0.818585 0.279314 0.870657 O\n0.318585 0.720686 0.629343 O\n0.181415 0.220686 0.370657 O\n0.681415 0.779314 0.129343 O\n0.181415 0.720686 0.129343 O\n0.681415 0.279314 0.370657 O\n0.818585 0.779314 0.629343 O\n0.318585 0.220686 0.870657 O\n0.959451 0.090529 0.800346 O\n0.459451 0.909471 0.699654 O\n0.040549 0.409471 0.300346 O\n0.540549 0.590529 0.199654 O\n0.040549 0.909471 0.199654 O\n0.540549 0.090529 0.300346 O\n0.959451 0.590529 0.699654 O\n0.459451 0.409471 0.800346 O\n0.525740 0.122802 0.751728 O\n0.025740 0.877198 0.748272 O\n0.474260 0.377198 0.251728 O\n0.974260 0.622802 0.248272 O\n0.474260 0.877198 0.248272 O\n0.974260 0.122802 0.251728 O\n0.525740 0.622802 0.748272 O\n0.025740 0.377198 0.751728 O\n",
"nsites": 104,
"nelements": 4,
"elements": [
"Re",
"Sb",
"H",
"O"
],
"chemical_system": "H-O-Re-Sb",
"density": 4.401512800065849,
"density_atomic": 0.08127106287054223,
"volume": 1279.6682647754096,
"volume_molar": 7.409944631329294,
"formula_full": "Re8 Sb8 H32 O56",
"formula_reduced": "ReSbH4O7",
"formula_anonymous": "ABC4D7",
"energy": -692.02932333,
"energy_per_atom": -6.654128108942308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -653.55732333,
"band_gap": 2.834,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006109,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:34.869000Z",
"spacegroup": 61
},
{
"id": "mp-780402",
"created_at": "2022-09-04T14:43:36.445017Z",
"structure_string": "Sc16 Ti16 O56\n1.0\n5.098272 0.000000 0.000000\n0.000000 7.364079 0.000000\n0.000000 3.632969 25.676102\nSc Ti O\n16 16 56\ndirect\n0.751688 0.831536 0.803042 Sc\n0.234924 0.782306 0.931368 Sc\n0.832325 0.856507 0.277784 Sc\n0.256405 0.677584 0.701347 Sc\n0.282618 0.771727 0.466587 Sc\n0.735641 0.716534 0.569153 Sc\n0.779194 0.729854 0.033857 Sc\n0.321037 0.638417 0.221028 Sc\n0.821037 0.361583 0.778972 Sc\n0.279194 0.270146 0.966143 Sc\n0.235641 0.283466 0.430847 Sc\n0.782618 0.228273 0.533413 Sc\n0.756405 0.322416 0.298653 Sc\n0.332325 0.143493 0.722216 Sc\n0.734924 0.217694 0.068632 Sc\n0.251688 0.168464 0.196958 Sc\n0.778112 0.930253 0.663901 Ti\n0.266883 0.969868 0.563470 Ti\n0.259201 0.965131 0.059603 Ti\n0.761739 0.529010 0.937967 Ti\n0.270464 0.569570 0.837239 Ti\n0.759586 0.915772 0.160543 Ti\n0.761479 0.535206 0.440053 Ti\n0.764688 0.414209 0.661524 Ti\n0.264688 0.585791 0.338476 Ti\n0.261479 0.464794 0.559947 Ti\n0.259586 0.084228 0.839457 Ti\n0.770464 0.430430 0.162761 Ti\n0.261739 0.470990 0.062033 Ti\n0.759201 0.034869 0.940397 Ti\n0.766883 0.030132 0.436530 Ti\n0.278112 0.069747 0.336099 Ti\n0.050379 0.934852 0.987942 O\n0.950433 0.980567 0.884942 O\n0.459478 0.858157 0.618931 O\n0.916979 0.005297 0.587500 O\n0.578004 0.850850 0.727365 O\n0.399203 0.824341 0.850814 O\n0.104177 0.955503 0.689732 O\n0.620261 0.771281 0.957430 O\n0.546734 0.923554 0.513971 O\n0.952233 0.640886 0.882101 O\n0.046123 0.575899 0.986817 O\n0.073339 0.653858 0.774639 O\n0.549406 0.957199 0.215559 O\n0.903707 0.673918 0.652706 O\n0.121365 0.728277 0.543319 O\n0.130611 0.832764 0.334722 O\n0.886768 0.782254 0.440277 O\n0.050989 0.860805 0.207325 O\n0.596011 0.549845 0.810747 O\n0.917497 0.902764 0.088001 O\n0.412658 0.494229 0.913217 O\n0.551479 0.566276 0.511698 O\n0.922383 0.400141 0.589258 O\n0.460384 0.518083 0.614327 O\n0.384779 0.718205 0.060078 O\n0.037768 0.553739 0.283588 O\n0.041595 0.354878 0.710536 O\n0.626572 0.668214 0.165297 O\n0.126572 0.331786 0.834703 O\n0.541595 0.645122 0.289464 O\n0.537768 0.446261 0.716412 O\n0.884779 0.281795 0.939922 O\n0.960384 0.481917 0.385673 O\n0.422383 0.599859 0.410742 O\n0.051479 0.433724 0.488302 O\n0.912658 0.505771 0.086783 O\n0.417497 0.097236 0.911999 O\n0.096011 0.450155 0.189253 O\n0.550989 0.139195 0.792675 O\n0.386768 0.217746 0.559723 O\n0.630611 0.167236 0.665278 O\n0.621365 0.271723 0.456681 O\n0.403707 0.326082 0.347294 O\n0.049406 0.042801 0.784441 O\n0.573339 0.346142 0.225361 O\n0.546123 0.424101 0.013183 O\n0.452233 0.359114 0.117899 O\n0.046734 0.076446 0.486029 O\n0.120261 0.228719 0.042570 O\n0.604177 0.044497 0.310268 O\n0.899203 0.175659 0.149186 O\n0.078004 0.149150 0.272635 O\n0.416979 0.994703 0.412500 O\n0.959478 0.141843 0.381069 O\n0.450433 0.019433 0.115058 O\n0.550379 0.065148 0.012058 O\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Sc",
"Ti",
"O"
],
"chemical_system": "O-Sc-Ti",
"density": 4.101684172018513,
"density_atomic": 0.09128767349436721,
"volume": 963.9855703566585,
"volume_molar": 6.596882721928047,
"formula_full": "Sc16 Ti16 O56",
"formula_reduced": "Sc2Ti2O7",
"formula_anonymous": "A2B2C7",
"energy": -827.76663006,
"energy_per_atom": -9.406438977954545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -789.29463006,
"band_gap": 2.834,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.08e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.080000Z",
"spacegroup": 4
},
{
"id": "mp-766585",
"created_at": "2022-09-04T14:47:11.034538Z",
"structure_string": "Li12 V4 P4 C4 O28\n1.0\n6.508705 0.000000 0.000000\n0.000000 8.643098 0.000000\n0.000000 0.335936 9.711906\nLi V P C O\n12 4 4 4 28\ndirect\n0.749710 0.888096 0.616144 Li\n0.750290 0.888096 0.116144 Li\n0.979601 0.707188 0.880090 Li\n0.520399 0.707188 0.380090 Li\n0.254967 0.628131 0.614459 Li\n0.245033 0.628131 0.114459 Li\n0.754967 0.371869 0.885541 Li\n0.745033 0.371869 0.385541 Li\n0.479601 0.292812 0.619910 Li\n0.020399 0.292812 0.119910 Li\n0.249710 0.111904 0.883856 Li\n0.250290 0.111904 0.383856 Li\n0.481180 0.751754 0.885931 V\n0.018820 0.751754 0.385931 V\n0.981180 0.248246 0.614069 V\n0.518820 0.248246 0.114069 V\n0.742770 0.590920 0.641287 P\n0.757230 0.590920 0.141287 P\n0.242770 0.409080 0.858713 P\n0.257230 0.409080 0.358713 P\n0.238218 0.946663 0.633870 C\n0.261782 0.946663 0.133870 C\n0.738218 0.053337 0.866130 C\n0.761782 0.053337 0.366130 C\n0.212017 0.924415 0.502856 O\n0.731628 0.910086 0.823355 O\n0.287983 0.924415 0.002856 O\n0.268546 0.834338 0.720764 O\n0.768372 0.910086 0.323355 O\n0.231454 0.834338 0.220764 O\n0.940352 0.680792 0.594478 O\n0.562496 0.685350 0.579414 O\n0.937504 0.685350 0.079414 O\n0.559648 0.680792 0.094478 O\n0.243199 0.579591 0.904018 O\n0.729680 0.591584 0.802279 O\n0.256801 0.579591 0.404018 O\n0.770320 0.591584 0.302279 O\n0.229680 0.408416 0.697721 O\n0.743199 0.420409 0.595982 O\n0.270320 0.408416 0.197721 O\n0.756801 0.420409 0.095982 O\n0.062496 0.314650 0.920586 O\n0.440352 0.319208 0.905522 O\n0.437504 0.314650 0.420586 O\n0.059648 0.319208 0.405522 O\n0.768546 0.165662 0.779236 O\n0.231628 0.089914 0.676645 O\n0.731454 0.165662 0.279236 O\n0.712017 0.075585 0.997144 O\n0.268372 0.089914 0.176645 O\n0.787983 0.075585 0.497144 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"C",
"O"
],
"chemical_system": "C-Li-O-P-V",
"density": 2.7566260533614497,
"density_atomic": 0.09517762160385271,
"volume": 546.3469156272243,
"volume_molar": 6.327265441728824,
"formula_full": "Li12 V4 P4 C4 O28",
"formula_reduced": "Li3VPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -381.72010427,
"energy_per_atom": -7.3407712359615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -355.68410427,
"band_gap": 2.8339,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9991132,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.877000Z",
"spacegroup": 14
},
{
"id": "mp-1102285",
"created_at": "2022-09-04T14:39:18.226347Z",
"structure_string": "Al2 P2 S8\n1.0\n5.758620 0.000000 0.000000\n0.000000 5.758620 0.000000\n0.000000 0.000000 9.671294\nAl P S\n2 2 8\ndirect\n0.500000 0.500000 0.750000 Al\n0.500000 0.500000 0.250000 Al\n0.000000 0.500000 0.750000 P\n0.500000 0.000000 0.250000 P\n0.223512 0.303243 0.629580 S\n0.776488 0.696757 0.629580 S\n0.223512 0.696757 0.870420 S\n0.776488 0.303243 0.870420 S\n0.303243 0.776488 0.370420 S\n0.696757 0.223512 0.370420 S\n0.696757 0.776488 0.129580 S\n0.303243 0.223512 0.129580 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Al",
"P",
"S"
],
"chemical_system": "Al-P-S",
"density": 1.928293011864785,
"density_atomic": 0.03741621202093778,
"volume": 320.7165918689179,
"volume_molar": 16.095003835850793,
"formula_full": "Al2 P2 S8",
"formula_reduced": "AlPS4",
"formula_anonymous": "ABC4",
"energy": -62.4557104,
"energy_per_atom": -5.204642533333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.4317104,
"band_gap": 2.8338,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008497,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.077000Z",
"spacegroup": 112
},
{
"id": "mp-557293",
"created_at": "2022-09-04T14:44:28.584503Z",
"structure_string": "Li8 Cd4 Si4 O16\n1.0\n5.190361 0.000000 0.000000\n0.000000 6.526695 0.000000\n0.000000 0.000000 10.888213\nLi Cd Si O\n8 4 4 16\ndirect\n0.827808 0.000713 0.588663 Li\n0.327808 0.999287 0.911337 Li\n0.172192 0.500713 0.411337 Li\n0.327808 0.500713 0.911337 Li\n0.172192 0.999287 0.411337 Li\n0.827808 0.499287 0.588663 Li\n0.672192 0.000713 0.088663 Li\n0.672192 0.499287 0.088663 Li\n0.672146 0.750000 0.336304 Cd\n0.172146 0.250000 0.163696 Cd\n0.827854 0.750000 0.836304 Cd\n0.327854 0.250000 0.663696 Cd\n0.667138 0.250000 0.342991 Si\n0.167138 0.750000 0.157009 Si\n0.832862 0.250000 0.842991 Si\n0.332862 0.750000 0.657009 Si\n0.790981 0.046871 0.411950 O\n0.709019 0.453129 0.911950 O\n0.150781 0.250000 0.854201 O\n0.743369 0.250000 0.194075 O\n0.209019 0.546871 0.588050 O\n0.290981 0.953129 0.088050 O\n0.243369 0.750000 0.305925 O\n0.849219 0.750000 0.145799 O\n0.790981 0.453129 0.411950 O\n0.256631 0.750000 0.805925 O\n0.349219 0.250000 0.354201 O\n0.209019 0.953129 0.588050 O\n0.756631 0.250000 0.694075 O\n0.290981 0.546871 0.088050 O\n0.709019 0.046871 0.911950 O\n0.650781 0.750000 0.645799 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Cd",
"Si",
"O"
],
"chemical_system": "Cd-Li-O-Si",
"density": 3.932481636125747,
"density_atomic": 0.08675659271155892,
"volume": 368.8480494662916,
"volume_molar": 6.941421477929535,
"formula_full": "Li8 Cd4 Si4 O16",
"formula_reduced": "Li2CdSiO4",
"formula_anonymous": "ABC2D4",
"energy": -201.03258189,
"energy_per_atom": -6.2822681840625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.04058189,
"band_gap": 2.8338,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003954,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.779000Z",
"spacegroup": 62
},
{
"id": "mp-757198",
"created_at": "2022-09-04T14:41:35.752340Z",
"structure_string": "Li6 V3 O3 F15\n1.0\n2.470869 -4.279670 0.000000\n2.470869 4.279670 0.000000\n0.000000 0.000000 13.425876\nLi V O F\n6 3 3 15\ndirect\n0.671345 0.339424 0.172498 Li\n0.660576 0.331922 0.505831 Li\n0.668078 0.328655 0.839165 Li\n0.014212 0.014549 0.505638 Li\n0.000336 0.985788 0.172304 Li\n0.985451 0.999664 0.838971 Li\n0.334103 0.688890 0.672615 V\n0.311110 0.645214 0.005948 V\n0.354786 0.665897 0.339282 V\n0.333401 0.959485 0.742431 O\n0.626084 0.666599 0.409098 O\n0.040515 0.373916 0.075765 O\n0.326972 0.357306 0.250282 F\n0.338923 0.365024 0.917191 F\n0.335097 0.354341 0.583513 F\n0.340732 0.984198 0.077597 F\n0.326590 0.975954 0.411626 F\n0.642694 0.969666 0.583615 F\n0.634976 0.973899 0.250524 F\n0.645659 0.980755 0.916846 F\n0.649364 0.673410 0.078292 F\n0.643466 0.659268 0.744263 F\n0.015802 0.356534 0.410930 F\n0.024046 0.350636 0.744959 F\n0.030334 0.673028 0.916949 F\n0.019245 0.664903 0.250180 F\n0.026101 0.661077 0.583858 F\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.0845615393778685,
"density_atomic": 0.09508918686678236,
"volume": 283.9439571381165,
"volume_molar": 6.33314991791535,
"formula_full": "Li6 V3 O3 F15",
"formula_reduced": "Li2VOF5",
"formula_anonymous": "ABC2D5",
"energy": -161.4888177,
"energy_per_atom": -5.981067322222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.3978177,
"band_gap": 2.8337000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010161,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.226000Z",
"spacegroup": 144
}
]
}