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=is_gap_direct&page=31",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=29",
"results": [
{
"id": "mp-1225473",
"created_at": "2022-09-04T14:39:06.154522Z",
"structure_string": "Er2 Si2 Pd2\n1.0\n2.122062 5.161318 0.000000\n-2.122062 5.161318 0.000000\n0.000000 4.658680 5.130905\nEr Si Pd\n2 2 2\ndirect\n0.451675 0.451675 0.308419 Er\n0.548325 0.548325 0.691581 Er\n0.152579 0.152579 0.898461 Si\n0.847421 0.847421 0.101539 Si\n0.816650 0.816650 0.743174 Pd\n0.183350 0.183350 0.256826 Pd\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Er",
"Si",
"Pd"
],
"chemical_system": "Er-Pd-Si",
"density": 8.916708826047207,
"density_atomic": 0.05338369061133506,
"volume": 112.39387781717004,
"volume_molar": 11.280862546287326,
"formula_full": "Er2 Si2 Pd2",
"formula_reduced": "ErSiPd",
"formula_anonymous": "ABC",
"energy": -36.03317776,
"energy_per_atom": -6.005529626666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.03317776,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002242,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.633000Z",
"spacegroup": 12
},
{
"id": "mp-12979",
"created_at": "2022-09-04T14:39:06.853042Z",
"structure_string": "Sn1 O2\n1.0\n0.000000 2.574150 2.574150\n2.574150 0.000000 2.574150\n2.574150 2.574150 0.000000\nSn O\n1 2\ndirect\n0.000000 0.000000 0.000000 Sn\n0.250000 0.250000 0.250000 O\n0.750000 0.750000 0.750000 O\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Sn",
"O"
],
"chemical_system": "O-Sn",
"density": 7.335946620076627,
"density_atomic": 0.08794065741857417,
"volume": 34.11391372389675,
"volume_molar": 6.847959677326734,
"formula_full": "Sn1 O2",
"formula_reduced": "SnO2",
"formula_anonymous": "AB2",
"energy": -19.49096569,
"energy_per_atom": -6.496988563333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.11696569,
"band_gap": 0.4016000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001138,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.618000Z",
"spacegroup": 225
},
{
"id": "mp-1333085",
"created_at": "2022-09-04T14:39:06.068992Z",
"structure_string": "Sr2 Mg2 Co2 P4 O16\n1.0\n5.543862 0.000000 0.000000\n-1.006126 6.882315 0.000000\n-1.911851 -3.632605 8.428751\nSr Mg Co P O\n2 2 2 4 16\ndirect\n0.200050 0.750818 0.051777 Sr\n0.799950 0.249182 0.948223 Sr\n0.337314 0.732215 0.649841 Mg\n0.662686 0.267785 0.350159 Mg\n0.077196 0.289624 0.558598 Co\n0.922804 0.710376 0.441402 Co\n0.159042 0.188515 0.237346 P\n0.840958 0.811485 0.762654 P\n0.540738 0.721499 0.303582 P\n0.459262 0.278501 0.696418 P\n0.930085 0.664613 0.887409 O\n0.450688 0.263174 0.211337 O\n0.898050 0.036417 0.761159 O\n0.259716 0.420842 0.694259 O\n0.549312 0.736826 0.788663 O\n0.426422 0.170279 0.576092 O\n0.573578 0.829721 0.423908 O\n0.393898 0.129927 0.865957 O\n0.101950 0.963583 0.238841 O\n0.606102 0.870073 0.134043 O\n0.069915 0.335387 0.112591 O\n0.979222 0.194408 0.398325 O\n0.020778 0.805592 0.601675 O\n0.256545 0.583416 0.367858 O\n0.740284 0.579158 0.305741 O\n0.743455 0.416584 0.632142 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Sr",
"Mg",
"Co",
"P",
"O"
],
"chemical_system": "Co-Mg-O-P-Sr",
"density": 3.725945916884731,
"density_atomic": 0.08084686175202242,
"volume": 321.5956616813218,
"volume_molar": 7.448824394039455,
"formula_full": "Sr2 Mg2 Co2 P4 O16",
"formula_reduced": "SrMgCo(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -104.84547685,
"energy_per_atom": -4.032518340384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.57747685,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5766077,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.691000Z",
"spacegroup": 2
},
{
"id": "mp-17542",
"created_at": "2022-09-04T14:39:05.611675Z",
"structure_string": "Tl4 Mo4 P4 O24\n1.0\n0.000000 6.412823 7.998560\n5.544104 0.000000 7.998560\n5.544104 6.412823 0.000000\nTl Mo P O\n4 4 4 24\ndirect\n0.667046 0.082954 0.082954 Tl\n0.082954 0.667046 0.667046 Tl\n0.332954 0.917046 0.917046 Tl\n0.917046 0.332954 0.332954 Tl\n0.157358 0.592642 0.157358 Mo\n0.592642 0.157358 0.592642 Mo\n0.842642 0.407358 0.842642 Mo\n0.407358 0.842642 0.407358 Mo\n0.506750 0.506750 0.243250 P\n0.243250 0.243250 0.506750 P\n0.493250 0.493250 0.756750 P\n0.756750 0.756750 0.493250 P\n0.306992 0.602343 0.275818 O\n0.314846 0.275818 0.602343 O\n0.275818 0.314846 0.306992 O\n0.602343 0.306992 0.314846 O\n0.693008 0.397657 0.724182 O\n0.685154 0.724182 0.397657 O\n0.724182 0.685154 0.693008 O\n0.397657 0.693008 0.685154 O\n0.964871 0.668558 0.397987 O\n0.468584 0.397987 0.668558 O\n0.397987 0.468584 0.964871 O\n0.668558 0.964871 0.468584 O\n0.192384 0.909635 0.451052 O\n0.946929 0.451052 0.909635 O\n0.451052 0.946929 0.192384 O\n0.909635 0.192384 0.946929 O\n0.807616 0.090365 0.548948 O\n0.053071 0.548948 0.090365 O\n0.548948 0.053071 0.807616 O\n0.090365 0.807616 0.053071 O\n0.331442 0.035129 0.531416 O\n0.602013 0.531416 0.035129 O\n0.531416 0.602013 0.331442 O\n0.035129 0.331442 0.602013 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Tl",
"Mo",
"P",
"O"
],
"chemical_system": "Mo-O-P-Tl",
"density": 4.990142094093339,
"density_atomic": 0.06329655542933328,
"volume": 568.7513286594527,
"volume_molar": 9.514168218400684,
"formula_full": "Tl4 Mo4 P4 O24",
"formula_reduced": "TlMoPO6",
"formula_anonymous": "ABCD6",
"energy": -270.68330202,
"energy_per_atom": -7.518980611666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.38730202,
"band_gap": 2.106,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004707,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.773000Z",
"spacegroup": 70
},
{
"id": "mp-631592",
"created_at": "2022-09-04T14:39:06.116954Z",
"structure_string": "Re2 Ru1 Br1\n1.0\n0.000000 3.136621 3.136621\n3.136621 0.000000 3.136621\n3.136621 3.136621 0.000000\nRe Ru Br\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Re\n0.750000 0.750000 0.750000 Re\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 Br\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Re",
"Ru",
"Br"
],
"chemical_system": "Br-Re-Ru",
"density": 14.888903045940932,
"density_atomic": 0.06481027411916028,
"volume": 61.71860950079601,
"volume_molar": 9.291953848131673,
"formula_full": "Re2 Ru1 Br1",
"formula_reduced": "Re2RuBr",
"formula_anonymous": "ABC2",
"energy": -31.65836638,
"energy_per_atom": -7.914591595,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.12436638,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0075772,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.561000Z",
"spacegroup": 225
},
{
"id": "mp-2089",
"created_at": "2022-09-04T14:39:06.118221Z",
"structure_string": "Zr2 Te6\n1.0\n3.950031 0.000000 0.000000\n0.000000 5.986970 0.000000\n0.000000 1.243792 10.352691\nZr Te\n2 6\ndirect\n0.250000 0.716564 0.662825 Zr\n0.750000 0.283436 0.337175 Zr\n0.250000 0.556582 0.174931 Te\n0.750000 0.443418 0.825069 Te\n0.250000 0.082112 0.172429 Te\n0.750000 0.917888 0.827571 Te\n0.250000 0.237835 0.555030 Te\n0.750000 0.762165 0.444970 Te\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Zr",
"Te"
],
"chemical_system": "Te-Zr",
"density": 6.430112720356544,
"density_atomic": 0.03267601971042435,
"volume": 244.82786064203003,
"volume_molar": 18.429847984449612,
"formula_full": "Zr2 Te6",
"formula_reduced": "ZrTe3",
"formula_anonymous": "AB3",
"energy": -44.220356370000005,
"energy_per_atom": -5.527544546250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.68835637,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.12e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.682000Z",
"spacegroup": 11
},
{
"id": "mp-754486",
"created_at": "2022-09-04T14:39:06.131952Z",
"structure_string": "Li5 Mn2 P2 C2 O14\n1.0\n6.632068 0.000000 0.000000\n0.000000 5.026363 0.000000\n0.000000 0.663656 8.436365\nLi Mn P C O\n5 2 2 2 14\ndirect\n0.277051 0.246060 0.263200 Li\n0.722949 0.246060 0.263200 Li\n0.776016 0.752262 0.733968 Li\n0.223984 0.752262 0.733968 Li\n0.000000 0.234387 0.903040 Li\n0.000000 0.784503 0.342159 Mn\n0.500000 0.212835 0.664757 Mn\n0.500000 0.734681 0.419016 P\n0.000000 0.277072 0.588147 P\n0.000000 0.704137 0.036754 C\n0.500000 0.289985 0.953442 C\n0.000000 0.950382 0.069356 O\n0.500000 0.326552 0.099088 O\n0.000000 0.516210 0.152178 O\n0.312333 0.837628 0.327205 O\n0.687667 0.837628 0.327205 O\n0.000000 0.187439 0.417613 O\n0.500000 0.418209 0.442472 O\n0.000000 0.588962 0.576653 O\n0.500000 0.831693 0.590761 O\n0.182455 0.169285 0.688879 O\n0.817545 0.169285 0.688879 O\n0.500000 0.485824 0.839973 O\n0.000000 0.636517 0.891439 O\n0.500000 0.054574 0.897489 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.6838890944860454,
"density_atomic": 0.08889591964185599,
"volume": 281.2277560175994,
"volume_molar": 6.774372529427683,
"formula_full": "Li5 Mn2 P2 C2 O14",
"formula_reduced": "Li5Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -185.63818622,
"energy_per_atom": -7.4255274488,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.68418622,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0032047,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.135000Z",
"spacegroup": 6
},
{
"id": "mp-1196295",
"created_at": "2022-09-04T14:39:06.137978Z",
"structure_string": "Mo8 N12 O16 F20\n1.0\n6.495068 0.000000 0.000000\n0.000000 9.837715 0.000000\n0.000000 0.000000 15.433967\nMo N O F\n8 12 16 20\ndirect\n0.500000 0.447873 0.829801 Mo\n0.500000 0.552127 0.170199 Mo\n0.000000 0.052127 0.329801 Mo\n0.000000 0.947873 0.670199 Mo\n0.500000 0.233423 0.973287 Mo\n0.500000 0.766577 0.026713 Mo\n0.000000 0.266577 0.473287 Mo\n0.000000 0.733423 0.526713 Mo\n0.000000 0.613376 0.917913 N\n0.000000 0.386624 0.082087 N\n0.500000 0.886624 0.417913 N\n0.500000 0.113376 0.582087 N\n0.500000 0.162593 0.216801 N\n0.500000 0.837407 0.783199 N\n0.000000 0.337407 0.716801 N\n0.000000 0.662593 0.283199 N\n0.000000 0.936658 0.104831 N\n0.000000 0.063342 0.895169 N\n0.500000 0.563342 0.604831 N\n0.500000 0.436658 0.395169 N\n0.690630 0.356487 0.911026 O\n0.690630 0.643513 0.088974 O\n0.809370 0.143513 0.411026 O\n0.809370 0.856487 0.588974 O\n0.309370 0.643513 0.088974 O\n0.309370 0.356487 0.911026 O\n0.190630 0.856487 0.588974 O\n0.190630 0.143513 0.411026 O\n0.500000 0.323978 0.752056 O\n0.500000 0.676022 0.247944 O\n0.000000 0.176022 0.252056 O\n0.000000 0.823978 0.747944 O\n0.500000 0.106143 0.897813 O\n0.500000 0.893857 0.102187 O\n0.000000 0.393857 0.397813 O\n0.000000 0.606143 0.602187 O\n0.717311 0.556150 0.785576 F\n0.717311 0.443850 0.214424 F\n0.782689 0.943850 0.285576 F\n0.782689 0.056150 0.714424 F\n0.282689 0.443850 0.214424 F\n0.282689 0.556150 0.785576 F\n0.217311 0.056150 0.714424 F\n0.217311 0.943850 0.285576 F\n0.281078 0.168312 0.043045 F\n0.281078 0.831688 0.956955 F\n0.218922 0.331688 0.543045 F\n0.218922 0.668312 0.456955 F\n0.718922 0.831688 0.956955 F\n0.718922 0.168312 0.043045 F\n0.781078 0.668312 0.456955 F\n0.781078 0.331688 0.543045 F\n0.500000 0.394758 0.069856 F\n0.500000 0.605242 0.930144 F\n0.000000 0.105242 0.569856 F\n0.000000 0.894758 0.430144 F\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Mo",
"N",
"O",
"F"
],
"chemical_system": "F-Mo-N-O",
"density": 2.6462096175709386,
"density_atomic": 0.05678485492396821,
"volume": 986.1784462596746,
"volume_molar": 10.6051882461676,
"formula_full": "Mo8 N12 O16 F20",
"formula_reduced": "Mo2N3O4F5",
"formula_anonymous": "A2B3C4D5",
"energy": -333.33249751,
"energy_per_atom": -5.9523660269642855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -287.48449751,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.7199467,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.251000Z",
"spacegroup": 58
},
{
"id": "mp-849395",
"created_at": "2022-09-04T14:39:05.585427Z",
"structure_string": "Li6 Fe4 P6 O24\n1.0\n-8.489059 0.009484 0.048365\n4.245260 -7.925205 -0.153955\n-4.214262 -2.453491 6.976372\nLi Fe P O\n6 4 6 24\ndirect\n0.170392 0.335205 0.594495 Li\n0.568147 0.315882 0.839170 Li\n0.809352 0.144932 0.274351 Li\n0.190648 0.855068 0.725649 Li\n0.431853 0.684118 0.160830 Li\n0.829608 0.664795 0.405505 Li\n0.695442 0.041113 0.657811 Fe\n0.712250 0.567589 0.137243 Fe\n0.287750 0.432411 0.862757 Fe\n0.304558 0.958887 0.342189 Fe\n0.783883 0.247274 0.968309 P\n0.789720 0.744233 0.746210 P\n0.498331 0.246716 0.543437 P\n0.501669 0.753284 0.456563 P\n0.210280 0.255767 0.253790 P\n0.216117 0.752726 0.031691 P\n0.707820 0.191955 0.833781 O\n0.871804 0.740079 0.871589 O\n0.971027 0.798702 0.530700 O\n0.676496 0.217078 0.513083 O\n0.597834 0.553490 0.796319 O\n0.986817 0.718369 0.129176 O\n0.709818 0.871092 0.788310 O\n0.634592 0.102871 0.166145 O\n0.382159 0.264979 0.744496 O\n0.787684 0.417978 0.993687 O\n0.607148 0.421644 0.391906 O\n0.321182 0.084724 0.535458 O\n0.678818 0.915276 0.464542 O\n0.392852 0.578356 0.608094 O\n0.212316 0.582022 0.006313 O\n0.617841 0.735021 0.255504 O\n0.365408 0.897129 0.833855 O\n0.290182 0.128908 0.211690 O\n0.013183 0.281631 0.870824 O\n0.402166 0.446510 0.203681 O\n0.323504 0.782922 0.486917 O\n0.028973 0.201298 0.469300 O\n0.128196 0.259921 0.128411 O\n0.292180 0.808045 0.166219 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.948551133204639,
"density_atomic": 0.08507636693394707,
"volume": 470.1658220908261,
"volume_molar": 7.078511902930181,
"formula_full": "Li6 Fe4 P6 O24",
"formula_reduced": "Li3Fe2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -296.26079173,
"energy_per_atom": -7.40651979325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.74879173,
"band_gap": 2.5377,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9984872,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.623000Z",
"spacegroup": 2
},
{
"id": "mp-1202698",
"created_at": "2022-09-04T14:39:06.079292Z",
"structure_string": "Nd2 Ni24 B12\n1.0\n3.698562 -4.809122 0.000000\n3.698562 4.809122 0.000000\n0.000000 0.000000 11.046656\nNd Ni B\n2 24 12\ndirect\n0.835298 0.835298 0.498437 Nd\n0.164702 0.164702 0.998437 Nd\n0.566117 0.566117 0.918321 Ni\n0.433883 0.433883 0.418321 Ni\n0.778824 0.778824 0.099616 Ni\n0.221176 0.221176 0.599616 Ni\n0.541731 0.804455 0.734636 Ni\n0.804455 0.541731 0.734636 Ni\n0.458269 0.195545 0.234636 Ni\n0.195545 0.458269 0.234636 Ni\n0.145652 0.881014 0.755665 Ni\n0.881014 0.145652 0.755665 Ni\n0.854348 0.118986 0.255665 Ni\n0.118986 0.854348 0.255665 Ni\n0.659943 0.273068 0.567814 Ni\n0.273068 0.659943 0.567814 Ni\n0.340057 0.726932 0.067814 Ni\n0.726932 0.340057 0.067814 Ni\n0.628974 0.994400 0.936825 Ni\n0.994400 0.628974 0.936825 Ni\n0.371026 0.005600 0.436825 Ni\n0.005600 0.371026 0.436825 Ni\n0.474145 0.212049 0.774956 Ni\n0.212049 0.474145 0.774956 Ni\n0.525855 0.787951 0.274956 Ni\n0.787951 0.525855 0.274956 Ni\n0.835564 0.835564 0.835495 B\n0.164436 0.164436 0.335495 B\n0.488574 0.488574 0.654781 B\n0.511426 0.511426 0.154781 B\n0.324113 0.752771 0.885696 B\n0.752771 0.324113 0.885696 B\n0.675887 0.247229 0.385696 B\n0.247229 0.675887 0.385696 B\n0.401071 0.988002 0.622582 B\n0.988002 0.401071 0.622582 B\n0.598929 0.011998 0.122582 B\n0.011998 0.598929 0.122582 B\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Nd",
"Ni",
"B"
],
"chemical_system": "B-Nd-Ni",
"density": 7.719590627510376,
"density_atomic": 0.09669946538861957,
"volume": 392.9701146462819,
"volume_molar": 6.2276877496664405,
"formula_full": "Nd2 Ni24 B12",
"formula_reduced": "Nd(Ni2B)6",
"formula_anonymous": "AB6C12",
"energy": -243.44892463,
"energy_per_atom": -6.406550648157895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.44892463,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0147858,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.999000Z",
"spacegroup": 36
},
{
"id": "mp-755400",
"created_at": "2022-09-04T14:39:06.080887Z",
"structure_string": "Li8 Fe1 O5 F1\n1.0\n5.395117 0.000000 0.000000\n-2.465291 4.856965 0.000000\n-2.532022 -1.395559 5.174006\nLi Fe O F\n8 1 5 1\ndirect\n0.244979 0.474113 0.355694 Li\n0.126799 0.233000 0.658416 Li\n0.403375 0.894870 0.636084 Li\n0.721239 0.345617 0.016058 Li\n0.297623 0.675364 0.968980 Li\n0.579778 0.095598 0.346050 Li\n0.901292 0.795093 0.369498 Li\n0.756811 0.515647 0.648359 Li\n0.932531 0.948091 0.968346 Fe\n0.510022 0.600918 0.762118 O\n0.869536 0.102039 0.240753 O\n0.160046 0.768459 0.232868 O\n0.830877 0.222242 0.761842 O\n0.127856 0.899701 0.758109 O\n0.537234 0.429248 0.276826 F\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 2.576539700538296,
"density_atomic": 0.11063651565330676,
"volume": 135.57910705543512,
"volume_molar": 5.443176445352929,
"formula_full": "Li8 Fe1 O5 F1",
"formula_reduced": "Li8FeO5F",
"formula_anonymous": "ABC5D8",
"energy": -82.54976025,
"energy_per_atom": -5.5033173500000006,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.39676025,
"band_gap": 2.1762,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9997064,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.968000Z",
"spacegroup": 1
},
{
"id": "mp-772989",
"created_at": "2022-09-04T14:39:06.226724Z",
"structure_string": "Li4 Ti2 Mn3 Sn3 O16\n1.0\n3.080236 5.346881 0.000000\n-3.080236 5.346881 0.000000\n0.000000 0.167272 9.736095\nLi Ti Mn Sn O\n4 2 3 3 16\ndirect\n0.676007 0.676007 0.896863 Li\n0.987032 0.987032 0.988488 Li\n0.992270 0.992270 0.499858 Li\n0.332482 0.332482 0.398124 Li\n0.672139 0.672139 0.499181 Ti\n0.349890 0.349890 0.982195 Ti\n0.825762 0.825762 0.219412 Mn\n0.661851 0.173889 0.711975 Mn\n0.173889 0.661851 0.711975 Mn\n0.829355 0.333941 0.211412 Sn\n0.333941 0.829355 0.211412 Sn\n0.172700 0.172700 0.715716 Sn\n0.839307 0.337057 0.591008 O\n0.514196 0.514196 0.342440 O\n0.658897 0.658897 0.095353 O\n0.001719 0.001719 0.316836 O\n0.996261 0.996261 0.801718 O\n0.337057 0.839307 0.591008 O\n0.951624 0.527952 0.339498 O\n0.527952 0.951624 0.339498 O\n0.157483 0.157483 0.091922 O\n0.820738 0.820738 0.583678 O\n0.479024 0.045985 0.848300 O\n0.045985 0.479024 0.848300 O\n0.339164 0.339164 0.604651 O\n0.666464 0.150588 0.099848 O\n0.483569 0.483569 0.866138 O\n0.150588 0.666464 0.099848 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Mn",
"Sn",
"O"
],
"chemical_system": "Li-Mn-O-Sn-Ti",
"density": 4.66230806954869,
"density_atomic": 0.08730894127323484,
"volume": 320.7002580912477,
"volume_molar": 6.897507485692223,
"formula_full": "Li4 Ti2 Mn3 Sn3 O16",
"formula_reduced": "Li4Ti2Mn3Sn3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -209.23338537,
"energy_per_atom": -7.472620906071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.23738537,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.0015349,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.099000Z",
"spacegroup": 8
}
]
}