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=formation_energy_per_atom&page=10142",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=10140",
"results": [
{
"id": "mp-1048111",
"created_at": "2022-09-04T14:46:09.336626Z",
"structure_string": "Sr4 Y2 Sb4 O14\n1.0\n-12.723066 2.916072 3.121772\n12.723066 -2.916072 3.121772\n12.723066 2.916072 -3.121772\nSr Y Sb O\n4 2 4 14\ndirect\n0.765271 0.716820 0.680874 Sr\n0.035946 0.084395 0.319126 Sr\n0.765271 0.584395 0.548451 Sr\n0.035946 0.216820 0.451549 Sr\n0.022202 0.522202 0.500000 Y\n0.022202 0.022202 0.000000 Y\n0.539383 0.470098 0.926153 Sb\n0.543945 0.613230 0.073847 Sb\n0.539383 0.113230 0.569286 Sb\n0.543945 0.970098 0.430714 Sb\n0.970896 0.920369 0.550525 O\n0.369844 0.420369 0.449475 O\n0.472552 0.221816 0.153573 O\n0.068243 0.318981 0.846427 O\n0.472552 0.818980 0.750737 O\n0.068243 0.721816 0.249263 O\n0.666680 0.794800 0.740219 O\n0.054582 0.926460 0.259781 O\n0.666680 0.426460 0.371880 O\n0.054582 0.294800 0.628120 O\n0.540705 0.895843 0.350954 O\n0.544889 0.189750 0.649046 O\n0.540705 0.689750 0.144862 O\n0.544889 0.395843 0.855138 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sr",
"Y",
"Sb",
"O"
],
"chemical_system": "O-Sb-Sr-Y",
"density": 4.442040532039286,
"density_atomic": 0.051803612545285586,
"volume": 463.28815348581577,
"volume_molar": 11.624943636383614,
"formula_full": "Sr4 Y2 Sb4 O14",
"formula_reduced": "Sr2YSb2O7",
"formula_anonymous": "AB2C2D7",
"energy": -165.16976602,
"energy_per_atom": -6.882073584166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.55176602,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0235311,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.433000Z",
"spacegroup": 46
},
{
"id": "mp-554506",
"created_at": "2022-09-04T14:46:09.340500Z",
"structure_string": "K12 In12 P16 O64\n1.0\n9.985104 0.000000 0.000000\n0.000000 9.846038 0.000000\n0.000000 9.743735 16.066964\nK In P O\n12 12 16 64\ndirect\n0.271203 0.761148 0.213989 K\n0.228797 0.761148 0.713989 K\n0.110047 0.958955 0.367741 K\n0.610047 0.041045 0.132259 K\n0.526316 0.430917 0.898285 K\n0.973684 0.430917 0.398285 K\n0.473684 0.569083 0.101715 K\n0.728797 0.238852 0.786011 K\n0.889953 0.041045 0.632259 K\n0.026316 0.569083 0.601715 K\n0.389953 0.958955 0.867741 K\n0.771203 0.238852 0.286011 K\n0.424952 0.765368 0.490590 In\n0.728575 0.811062 0.364952 In\n0.075048 0.765368 0.990590 In\n0.924952 0.234632 0.009410 In\n0.860439 0.650142 0.161131 In\n0.271425 0.188938 0.635048 In\n0.139561 0.349858 0.838869 In\n0.639561 0.650142 0.661131 In\n0.771425 0.811062 0.864952 In\n0.575048 0.234632 0.509410 In\n0.228575 0.188938 0.135048 In\n0.360439 0.349858 0.338869 In\n0.732599 0.938191 0.504842 P\n0.897374 0.567722 0.795258 P\n0.968511 0.922227 0.212008 P\n0.468511 0.077773 0.287992 P\n0.102626 0.432278 0.204742 P\n0.232599 0.061809 0.995158 P\n0.222446 0.472709 0.974318 P\n0.531489 0.922227 0.712008 P\n0.602626 0.567722 0.295258 P\n0.767401 0.938191 0.004842 P\n0.722446 0.527291 0.525682 P\n0.031489 0.077773 0.787992 P\n0.777554 0.527291 0.025682 P\n0.397374 0.432278 0.704742 P\n0.267401 0.061809 0.495158 P\n0.277554 0.472709 0.474318 P\n0.211368 0.642885 0.957775 O\n0.101011 0.360291 0.026757 O\n0.902056 0.902639 0.291665 O\n0.392185 0.951583 0.365318 O\n0.190192 0.166627 0.412283 O\n0.115007 0.975450 0.212977 O\n0.235980 0.475420 0.230678 O\n0.122374 0.280010 0.201507 O\n0.844838 0.608446 0.466288 O\n0.155162 0.391554 0.533712 O\n0.059318 0.582949 0.119233 O\n0.690192 0.833373 0.087717 O\n0.087313 0.138374 0.971431 O\n0.912687 0.861626 0.028569 O\n0.526788 0.759834 0.716766 O\n0.615007 0.024550 0.287023 O\n0.711368 0.357115 0.542225 O\n0.707643 0.933158 0.930205 O\n0.107815 0.951583 0.865318 O\n0.264020 0.475420 0.730678 O\n0.607815 0.048417 0.634682 O\n0.473212 0.240166 0.283234 O\n0.292357 0.066842 0.069795 O\n0.269577 0.883911 0.520504 O\n0.792357 0.933158 0.430205 O\n0.877626 0.719990 0.798493 O\n0.735980 0.524580 0.269322 O\n0.655162 0.608446 0.966288 O\n0.892185 0.048417 0.134682 O\n0.898989 0.639709 0.973243 O\n0.982910 0.415088 0.260633 O\n0.309808 0.166627 0.912283 O\n0.377626 0.280010 0.701507 O\n0.601011 0.639709 0.473243 O\n0.261405 0.482209 0.389827 O\n0.597944 0.902639 0.791665 O\n0.238595 0.482209 0.889827 O\n0.230423 0.883911 0.020504 O\n0.482910 0.584912 0.239367 O\n0.402056 0.097361 0.208335 O\n0.384993 0.975450 0.712977 O\n0.207643 0.066842 0.569795 O\n0.440682 0.582949 0.619233 O\n0.026788 0.240166 0.783234 O\n0.764020 0.524580 0.769322 O\n0.398989 0.360291 0.526757 O\n0.940682 0.417051 0.880767 O\n0.097944 0.097361 0.708335 O\n0.288632 0.642885 0.457775 O\n0.761405 0.517791 0.110173 O\n0.884993 0.024550 0.787023 O\n0.622374 0.719990 0.298493 O\n0.769577 0.116089 0.979496 O\n0.412687 0.138374 0.471431 O\n0.788632 0.357115 0.042225 O\n0.517090 0.415088 0.760633 O\n0.738595 0.517791 0.610173 O\n0.730423 0.116089 0.479496 O\n0.973212 0.759834 0.216766 O\n0.559318 0.417051 0.380767 O\n0.587313 0.861626 0.528569 O\n0.017090 0.584912 0.739367 O\n0.344838 0.391554 0.033712 O\n0.809808 0.833373 0.587717 O\n",
"nsites": 104,
"nelements": 4,
"elements": [
"K",
"In",
"P",
"O"
],
"chemical_system": "In-K-O-P",
"density": 3.5390330564336323,
"density_atomic": 0.06583933239319738,
"volume": 1579.6028941925517,
"volume_molar": 9.146722090125898,
"formula_full": "K12 In12 P16 O64",
"formula_reduced": "K3In3(PO4)4",
"formula_anonymous": "A3B3C4D16",
"energy": -714.97971351,
"energy_per_atom": -6.874804937596154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -671.01171351,
"band_gap": 3.2322,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4432071,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.819000Z",
"spacegroup": 14
},
{
"id": "mp-1227035",
"created_at": "2022-09-04T14:46:09.355491Z",
"structure_string": "Co20 Sn2 Sb60\n1.0\n4.563521 6.456958 0.000000\n-4.563521 6.456958 0.000000\n0.000000 6.426444 32.257481\nCo Sn Sb\n20 2 60\ndirect\n0.000000 0.500000 0.000000 Co\n0.399685 0.900038 0.200114 Co\n0.800052 0.300032 0.399969 Co\n0.199948 0.699968 0.600031 Co\n0.600315 0.099962 0.799886 Co\n0.199916 0.700085 0.100048 Co\n0.600093 0.099949 0.299949 Co\n0.000000 0.500000 0.500000 Co\n0.399907 0.900051 0.700051 Co\n0.800084 0.299915 0.899952 Co\n0.299915 0.800084 0.899952 Co\n0.700085 0.199916 0.100048 Co\n0.099949 0.600093 0.299949 Co\n0.500000 0.000000 0.500000 Co\n0.900051 0.399907 0.700051 Co\n0.500000 0.000000 0.000000 Co\n0.900038 0.399685 0.200114 Co\n0.300032 0.800052 0.399969 Co\n0.699968 0.199948 0.600031 Co\n0.099962 0.600315 0.799886 Co\n0.299799 0.299799 0.900278 Sn\n0.700201 0.700201 0.099722 Sn\n0.059331 0.740945 0.033356 Sb\n0.459271 0.140858 0.233346 Sb\n0.859573 0.541324 0.433176 Sb\n0.259694 0.941269 0.633154 Sb\n0.660594 0.341223 0.832998 Sb\n0.940669 0.259055 0.966644 Sb\n0.339406 0.658777 0.167002 Sb\n0.740306 0.058731 0.366846 Sb\n0.140427 0.458676 0.566824 Sb\n0.540729 0.859142 0.766654 Sb\n0.740945 0.059331 0.033356 Sb\n0.140858 0.459271 0.233346 Sb\n0.541324 0.859573 0.433176 Sb\n0.941269 0.259694 0.633154 Sb\n0.341223 0.660594 0.832998 Sb\n0.259055 0.940669 0.966644 Sb\n0.658777 0.339406 0.167002 Sb\n0.058731 0.740306 0.366846 Sb\n0.458676 0.140427 0.566824 Sb\n0.859142 0.540729 0.766654 Sb\n0.030320 0.696949 0.931737 Sb\n0.430257 0.096561 0.131779 Sb\n0.829639 0.497678 0.331861 Sb\n0.229521 0.897785 0.531839 Sb\n0.629707 0.297806 0.731810 Sb\n0.969680 0.303052 0.068263 Sb\n0.370293 0.702194 0.268190 Sb\n0.770479 0.102215 0.468161 Sb\n0.170361 0.502322 0.668139 Sb\n0.569743 0.903439 0.868221 Sb\n0.303052 0.969680 0.068263 Sb\n0.702194 0.370293 0.268190 Sb\n0.102215 0.770479 0.468161 Sb\n0.502322 0.170361 0.668139 Sb\n0.903439 0.569743 0.868221 Sb\n0.696949 0.030320 0.931737 Sb\n0.096561 0.430257 0.131779 Sb\n0.497678 0.829639 0.331861 Sb\n0.897785 0.229521 0.531839 Sb\n0.297806 0.629707 0.731810 Sb\n0.471272 0.471272 0.065088 Sb\n0.871276 0.871276 0.265159 Sb\n0.270911 0.270911 0.465002 Sb\n0.670856 0.670856 0.664995 Sb\n0.070292 0.070292 0.864923 Sb\n0.528728 0.528728 0.934912 Sb\n0.929708 0.929708 0.135077 Sb\n0.329144 0.329144 0.335005 Sb\n0.729089 0.729089 0.534998 Sb\n0.128724 0.128724 0.734841 Sb\n0.662090 0.662090 0.001506 Sb\n0.062183 0.062183 0.201467 Sb\n0.461838 0.461838 0.401343 Sb\n0.861884 0.861884 0.601324 Sb\n0.261934 0.261934 0.801115 Sb\n0.337910 0.337910 0.998494 Sb\n0.738066 0.738066 0.198885 Sb\n0.138116 0.138116 0.398676 Sb\n0.538162 0.538162 0.598657 Sb\n0.937817 0.937817 0.798533 Sb\n",
"nsites": 82,
"nelements": 3,
"elements": [
"Co",
"Sn",
"Sb"
],
"chemical_system": "Co-Sb-Sn",
"density": 7.61835102211348,
"density_atomic": 0.04313456192638651,
"volume": 1901.0277684039374,
"volume_molar": 13.961288792679502,
"formula_full": "Co20 Sn2 Sb60",
"formula_reduced": "Co10SnSb30",
"formula_anonymous": "AB10C30",
"energy": -422.28616432,
"energy_per_atom": -5.149831272195122,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -410.7661643199999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1199106,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.722000Z",
"spacegroup": 12
},
{
"id": "mp-1337297",
"created_at": "2022-09-04T14:46:09.373283Z",
"structure_string": "Zn4 Cu2 Sb2 O12\n1.0\n7.528551 0.000000 0.000000\n0.000000 5.391113 0.000000\n0.000000 0.846046 5.392244\nZn Cu Sb O\n4 2 2 12\ndirect\n0.250000 0.562586 0.468664 Zn\n0.750000 0.437414 0.531336 Zn\n0.250000 0.017292 0.938464 Zn\n0.750000 0.982708 0.061536 Zn\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.000000 Sb\n0.557593 0.676300 0.654343 O\n0.926238 0.203940 0.858377 O\n0.057593 0.323700 0.345657 O\n0.426238 0.796060 0.141623 O\n0.573762 0.203940 0.858377 O\n0.073762 0.796060 0.141623 O\n0.750000 0.594704 0.124915 O\n0.942407 0.676300 0.654343 O\n0.250000 0.913980 0.592937 O\n0.442407 0.323700 0.345657 O\n0.250000 0.405296 0.875085 O\n0.750000 0.086020 0.407063 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Zn",
"Cu",
"Sb",
"O"
],
"chemical_system": "Cu-O-Sb-Zn",
"density": 6.253797841601502,
"density_atomic": 0.09138409770475656,
"volume": 218.8564586435589,
"volume_molar": 6.589922000933153,
"formula_full": "Zn4 Cu2 Sb2 O12",
"formula_reduced": "Zn2CuSbO6",
"formula_anonymous": "ABC2D6",
"energy": -110.530019,
"energy_per_atom": -5.52650095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.286019,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014846,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.214000Z",
"spacegroup": 11
},
{
"id": "mp-14926",
"created_at": "2022-09-04T14:46:09.374576Z",
"structure_string": "Sr8 Sc4 F28\n1.0\n12.323883 0.000000 0.000000\n0.000000 5.546027 0.000000\n0.000000 0.063182 8.336479\nSr Sc F\n8 4 28\ndirect\n0.561099 0.235019 0.677255 Sr\n0.061099 0.764981 0.822745 Sr\n0.438901 0.764981 0.322745 Sr\n0.938901 0.235019 0.177255 Sr\n0.219985 0.234596 0.551898 Sr\n0.719985 0.765404 0.948102 Sr\n0.780015 0.765404 0.448102 Sr\n0.280015 0.234596 0.051898 Sr\n0.126192 0.721834 0.283865 Sc\n0.626192 0.278166 0.216135 Sc\n0.873808 0.278166 0.716135 Sc\n0.373808 0.721834 0.783865 Sc\n0.136313 0.800681 0.523751 F\n0.636313 0.199319 0.976249 F\n0.863687 0.199319 0.476249 F\n0.363687 0.800681 0.023751 F\n0.254917 0.985084 0.303081 F\n0.754917 0.014916 0.196919 F\n0.745083 0.014916 0.696919 F\n0.245083 0.985084 0.803081 F\n0.036662 0.198523 0.710040 F\n0.536662 0.801477 0.789960 F\n0.963338 0.801477 0.289960 F\n0.463338 0.198523 0.210040 F\n0.105223 0.512007 0.075059 F\n0.605223 0.487993 0.424941 F\n0.894777 0.487993 0.924941 F\n0.394777 0.512007 0.575059 F\n0.229645 0.512767 0.792383 F\n0.729645 0.487233 0.707617 F\n0.770355 0.487233 0.207617 F\n0.270355 0.512767 0.292383 F\n0.424934 0.386367 0.870997 F\n0.924934 0.613633 0.629003 F\n0.575066 0.613633 0.129003 F\n0.075066 0.386367 0.370997 F\n0.105029 0.983525 0.090967 F\n0.605029 0.016475 0.409033 F\n0.894971 0.016475 0.909033 F\n0.394971 0.983525 0.590967 F\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Sr",
"Sc",
"F"
],
"chemical_system": "F-Sc-Sr",
"density": 4.117170061596421,
"density_atomic": 0.07020172515236506,
"volume": 569.786567398229,
"volume_molar": 8.578337280073404,
"formula_full": "Sr8 Sc4 F28",
"formula_reduced": "Sr2ScF7",
"formula_anonymous": "AB2C7",
"energy": -262.45281528,
"energy_per_atom": -6.561320382,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -249.51681528,
"band_gap": 6.0326,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013864,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.752000Z",
"spacegroup": 14
},
{
"id": "mp-27941",
"created_at": "2022-09-04T14:46:09.231734Z",
"structure_string": "Ag4 Cl4 O12\n1.0\n-4.336254 4.336254 4.082620\n4.336254 -4.336254 4.082620\n4.336254 4.336254 -4.082620\nAg Cl O\n4 4 12\ndirect\n0.297407 0.297407 0.000000 Ag\n0.702593 0.702593 0.000000 Ag\n0.250000 0.750000 0.500000 Ag\n0.750000 0.250000 0.500000 Ag\n0.190957 0.737686 0.928643 Cl\n0.737686 0.809043 0.546729 Cl\n0.262314 0.190957 0.453271 Cl\n0.809043 0.262314 0.071357 Cl\n0.258440 0.577391 0.835832 O\n0.577391 0.741560 0.318951 O\n0.422609 0.258440 0.681049 O\n0.741559 0.422608 0.164168 O\n0.062902 0.403547 0.167146 O\n0.403547 0.236401 0.340645 O\n0.895756 0.062902 0.659355 O\n0.236401 0.895756 0.832854 O\n0.763599 0.104244 0.167146 O\n0.104244 0.937098 0.340645 O\n0.596453 0.763599 0.659355 O\n0.937098 0.596453 0.832854 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ag",
"Cl",
"O"
],
"chemical_system": "Ag-Cl-O",
"density": 4.138469148530601,
"density_atomic": 0.06513308047166488,
"volume": 307.06362811598757,
"volume_molar": 9.245901953953855,
"formula_full": "Ag4 Cl4 O12",
"formula_reduced": "AgClO3",
"formula_anonymous": "ABC3",
"energy": -86.28634732,
"energy_per_atom": -4.314317366,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.04234732,
"band_gap": 2.3983,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.3e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.466000Z",
"spacegroup": 87
},
{
"id": "mp-1101351",
"created_at": "2022-09-04T14:46:09.245649Z",
"structure_string": "Sr12 Ge4 O20\n1.0\n6.962562 0.000000 0.000000\n0.000000 6.962562 0.000000\n0.000000 0.000000 11.341762\nSr Ge O\n12 4 20\ndirect\n0.000000 0.500000 0.992575 Sr\n0.000000 0.500000 0.492575 Sr\n0.181637 0.181637 0.250000 Sr\n0.181637 0.818363 0.750000 Sr\n0.318363 0.318363 0.750000 Sr\n0.318363 0.681637 0.250000 Sr\n0.500000 0.000000 0.507425 Sr\n0.500000 0.000000 0.007425 Sr\n0.681637 0.318363 0.250000 Sr\n0.681637 0.681637 0.750000 Sr\n0.818363 0.818363 0.250000 Sr\n0.818363 0.181637 0.750000 Sr\n0.000000 0.000000 0.000000 Ge\n0.000000 0.000000 0.500000 Ge\n0.500000 0.500000 0.000000 Ge\n0.500000 0.500000 0.500000 Ge\n0.000000 0.500000 0.255747 O\n0.000000 0.500000 0.755747 O\n0.139713 0.141168 0.902588 O\n0.139713 0.858832 0.402588 O\n0.141168 0.139713 0.597412 O\n0.141168 0.860287 0.097412 O\n0.358832 0.360287 0.402588 O\n0.358832 0.639713 0.902588 O\n0.360287 0.358832 0.097412 O\n0.360287 0.641168 0.597412 O\n0.500000 0.000000 0.244253 O\n0.500000 0.000000 0.744253 O\n0.639713 0.358832 0.597412 O\n0.639713 0.641168 0.097412 O\n0.641168 0.639713 0.402588 O\n0.641168 0.360287 0.902588 O\n0.858832 0.139713 0.097412 O\n0.858832 0.860287 0.597412 O\n0.860287 0.141168 0.402588 O\n0.860287 0.858832 0.902588 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sr",
"Ge",
"O"
],
"chemical_system": "Ge-O-Sr",
"density": 5.019475058420438,
"density_atomic": 0.0654762533019659,
"volume": 549.8176542566329,
"volume_molar": 9.197442517406822,
"formula_full": "Sr12 Ge4 O20",
"formula_reduced": "Sr3GeO5",
"formula_anonymous": "AB3C5",
"energy": -242.60601104,
"energy_per_atom": -6.739055862222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -228.86601104,
"band_gap": 2.7501,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.598000Z",
"spacegroup": 130
},
{
"id": "mp-1227735",
"created_at": "2022-09-04T14:46:09.249307Z",
"structure_string": "Ba2 Sr2 Fe4 O12\n1.0\n3.986617 -0.000530 0.000000\n-0.000531 3.986185 0.000000\n0.000001 0.000001 15.848867\nBa Sr Fe O\n2 2 4 12\ndirect\n0.500000 0.500001 0.374769 Ba\n0.500000 0.499999 0.875218 Ba\n0.499999 0.500000 0.124843 Sr\n0.500000 0.500001 0.625161 Sr\n0.000001 0.000002 0.501615 Fe\n0.000004 0.000002 0.748375 Fe\n0.999999 0.999998 0.001695 Fe\n0.000001 0.000000 0.248328 Fe\n0.999999 0.000000 0.125098 O\n0.000000 0.999999 0.624907 O\n0.999999 0.000000 0.375013 O\n0.000000 0.000000 0.874986 O\n0.000000 0.499999 0.005457 O\n0.000000 0.500000 0.505449 O\n0.999999 0.500000 0.244585 O\n0.000000 0.500001 0.744504 O\n0.499999 0.999999 0.005445 O\n0.500000 0.000000 0.505462 O\n0.500000 0.000000 0.244597 O\n0.500001 0.000000 0.744493 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ba",
"Sr",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-O-Sr",
"density": 5.704780771249402,
"density_atomic": 0.07940901655137493,
"volume": 251.8605678369116,
"volume_molar": 7.583698957037051,
"formula_full": "Ba2 Sr2 Fe4 O12",
"formula_reduced": "BaSr(FeO3)2",
"formula_anonymous": "ABC2D6",
"energy": -144.1041084,
"energy_per_atom": -7.20520542,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.8361084,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0263073,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.533000Z",
"spacegroup": 123
},
{
"id": "mp-782005",
"created_at": "2022-09-04T14:46:09.250565Z",
"structure_string": "Li6 Te1 O6\n1.0\n4.870250 -2.909733 0.000000\n4.870250 2.909733 0.000000\n3.131829 0.000000 4.730490\nLi Te O\n6 1 6\ndirect\n0.716994 0.078803 0.514812 Li\n0.921197 0.485188 0.283006 Li\n0.485188 0.283006 0.921197 Li\n0.514812 0.716994 0.078803 Li\n0.078803 0.514812 0.716994 Li\n0.283006 0.921197 0.485188 Li\n0.000000 0.000000 0.000000 Te\n0.896875 0.202382 0.653023 O\n0.797618 0.346977 0.103125 O\n0.346977 0.103125 0.797618 O\n0.653023 0.896875 0.202382 O\n0.202382 0.653023 0.896875 O\n0.103125 0.797618 0.346977 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Li",
"Te",
"O"
],
"chemical_system": "Li-O-Te",
"density": 3.2851221873402427,
"density_atomic": 0.09696228318940867,
"volume": 134.0727504797454,
"volume_molar": 6.210807503610647,
"formula_full": "Li6 Te1 O6",
"formula_reduced": "Li6TeO6",
"formula_anonymous": "AB6C6",
"energy": -71.25486321,
"energy_per_atom": -5.481143323846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.13286321,
"band_gap": 2.7973,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.029000Z",
"spacegroup": 148
},
{
"id": "mp-1197275",
"created_at": "2022-09-04T14:46:09.252359Z",
"structure_string": "Tb8 Fe56 C4\n1.0\n8.729041 0.000000 0.000000\n0.000000 8.729041 0.000000\n0.000000 0.000000 11.772369\nTb Fe C\n8 56 4\ndirect\n0.241094 0.758906 0.500000 Tb\n0.758906 0.241094 0.500000 Tb\n0.258906 0.258906 0.000000 Tb\n0.741094 0.741094 0.000000 Tb\n0.643920 0.643920 0.500000 Tb\n0.356080 0.356080 0.500000 Tb\n0.856080 0.143920 0.000000 Tb\n0.143920 0.856080 0.000000 Tb\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.106411 Fe\n0.000000 0.000000 0.606411 Fe\n0.500000 0.500000 0.893589 Fe\n0.000000 0.000000 0.393589 Fe\n0.183011 0.816989 0.254981 Fe\n0.816989 0.183011 0.254981 Fe\n0.316989 0.316989 0.754981 Fe\n0.683011 0.683011 0.754981 Fe\n0.816989 0.183011 0.745019 Fe\n0.183011 0.816989 0.745019 Fe\n0.683011 0.683011 0.245019 Fe\n0.316989 0.316989 0.245019 Fe\n0.402679 0.597321 0.295778 Fe\n0.597321 0.402679 0.295778 Fe\n0.097321 0.097321 0.795778 Fe\n0.902679 0.902679 0.795778 Fe\n0.597321 0.402679 0.704222 Fe\n0.402679 0.597321 0.704222 Fe\n0.902679 0.902679 0.204222 Fe\n0.097321 0.097321 0.204222 Fe\n0.141469 0.535684 0.324321 Fe\n0.858531 0.464316 0.324321 Fe\n0.358531 0.035684 0.824321 Fe\n0.641469 0.964316 0.824321 Fe\n0.858531 0.464316 0.675679 Fe\n0.141469 0.535684 0.675679 Fe\n0.641469 0.964316 0.175679 Fe\n0.358531 0.035684 0.175679 Fe\n0.535684 0.141469 0.324321 Fe\n0.464316 0.858531 0.324321 Fe\n0.035684 0.358531 0.824321 Fe\n0.964316 0.641469 0.824321 Fe\n0.464316 0.858531 0.675679 Fe\n0.535684 0.141469 0.675679 Fe\n0.964316 0.641469 0.175679 Fe\n0.035684 0.358531 0.175679 Fe\n0.935334 0.725878 0.379349 Fe\n0.064666 0.274122 0.379349 Fe\n0.564666 0.225878 0.879349 Fe\n0.435334 0.774122 0.879349 Fe\n0.064666 0.274122 0.620651 Fe\n0.935334 0.725878 0.620651 Fe\n0.435334 0.774122 0.120651 Fe\n0.564666 0.225878 0.120651 Fe\n0.725878 0.935334 0.379349 Fe\n0.274122 0.064666 0.379349 Fe\n0.225878 0.564666 0.879349 Fe\n0.774122 0.435334 0.879349 Fe\n0.274122 0.064666 0.620651 Fe\n0.725878 0.935334 0.620651 Fe\n0.774122 0.435334 0.120651 Fe\n0.225878 0.564666 0.120651 Fe\n0.871001 0.871001 0.500000 C\n0.128999 0.128999 0.500000 C\n0.628999 0.371001 0.000000 C\n0.371001 0.628999 0.000000 C\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Tb",
"Fe",
"C"
],
"chemical_system": "C-Fe-Tb",
"density": 8.231830163750047,
"density_atomic": 0.07580746595557163,
"volume": 897.0092739922565,
"volume_molar": 7.943994280892317,
"formula_full": "Tb8 Fe56 C4",
"formula_reduced": "Tb2Fe14C",
"formula_anonymous": "AB2C14",
"energy": -552.68885251,
"energy_per_atom": -8.127777242794117,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -552.68885251,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 120.809213,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.896000Z",
"spacegroup": 136
},
{
"id": "mp-1097191",
"created_at": "2022-09-04T14:46:09.257231Z",
"structure_string": "Ti1 V1 Ru2\n1.0\n-4.286396 5.225442 7.396557\n4.286396 -5.225442 7.396557\n4.286396 5.225442 -7.396557\nTi V Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 V\n0.000000 0.252731 0.252731 Ru\n0.000000 0.747269 0.747269 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"V",
"Ru"
],
"chemical_system": "Ru-Ti-V",
"density": 0.7541128794743003,
"density_atomic": 0.006036081137726293,
"volume": 662.6816155600493,
"volume_molar": 99.76904919917058,
"formula_full": "Ti1 V1 Ru2",
"formula_reduced": "TiVRu2",
"formula_anonymous": "ABC2",
"energy": -22.7783515,
"energy_per_atom": -5.694587875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.7783515,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.6664259,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.118000Z",
"spacegroup": 71
},
{
"id": "mp-505284",
"created_at": "2022-09-04T14:46:09.261984Z",
"structure_string": "Pb12 Br8 O8\n1.0\n6.000993 0.000000 0.000000\n0.000000 10.161186 0.000000\n0.000000 0.000000 12.522339\nPb Br O\n12 8 8\ndirect\n0.250000 0.074557 0.078397 Pb\n0.750000 0.925443 0.921603 Pb\n0.750000 0.574557 0.421603 Pb\n0.250000 0.425443 0.578397 Pb\n0.250000 0.363172 0.291611 Pb\n0.750000 0.636828 0.708389 Pb\n0.750000 0.863172 0.208389 Pb\n0.250000 0.136828 0.791611 Pb\n0.250000 0.784269 0.558378 Pb\n0.750000 0.215731 0.441622 Pb\n0.750000 0.284269 0.941622 Pb\n0.250000 0.715731 0.058378 Pb\n0.250000 0.080939 0.371783 Br\n0.750000 0.919061 0.628217 Br\n0.750000 0.580939 0.128217 Br\n0.250000 0.419061 0.871783 Br\n0.250000 0.804352 0.810209 Br\n0.750000 0.195648 0.189791 Br\n0.750000 0.304352 0.689791 Br\n0.250000 0.695648 0.310209 Br\n0.995897 0.389358 0.423444 O\n0.495897 0.610642 0.576556 O\n0.004103 0.889358 0.076556 O\n0.504103 0.110642 0.923444 O\n0.004103 0.610642 0.576556 O\n0.504103 0.389358 0.423444 O\n0.995897 0.110642 0.923444 O\n0.495897 0.889358 0.076556 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Pb",
"Br",
"O"
],
"chemical_system": "Br-O-Pb",
"density": 7.075610366075093,
"density_atomic": 0.03666950549405438,
"volume": 763.577245527348,
"volume_molar": 16.422748763209896,
"formula_full": "Pb12 Br8 O8",
"formula_reduced": "Pb3(BrO)2",
"formula_anonymous": "A2B2C3",
"energy": -138.18312404,
"energy_per_atom": -4.935111572857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.41512404,
"band_gap": 2.3882,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.48e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.035000Z",
"spacegroup": 62
}
]
}