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_stable&page=42",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=40",
"results": [
{
"id": "mp-726503",
"created_at": "2022-09-04T14:41:03.112816Z",
"structure_string": "Sb8 C8 N8 Cl64\n1.0\n11.772209 0.000000 0.000000\n0.000000 10.341879 0.000000\n0.000000 4.700883 21.976744\nSb C N Cl\n8 8 8 64\ndirect\n0.619067 0.563615 0.646701 Sb\n0.119067 0.436385 0.853299 Sb\n0.380933 0.436385 0.353299 Sb\n0.880933 0.563615 0.146701 Sb\n0.120609 0.047936 0.629167 Sb\n0.620609 0.952064 0.870833 Sb\n0.879391 0.952064 0.370833 Sb\n0.379391 0.047936 0.129167 Sb\n0.844993 0.425661 0.403976 C\n0.344993 0.574339 0.096024 C\n0.155007 0.574339 0.596024 C\n0.655007 0.425661 0.903976 C\n0.584520 0.091202 0.614023 C\n0.084520 0.908798 0.885977 C\n0.415480 0.908798 0.385977 C\n0.915480 0.091202 0.114023 C\n0.791352 0.396807 0.360247 N\n0.291352 0.603193 0.139753 N\n0.208648 0.603193 0.639753 N\n0.708648 0.396807 0.860247 N\n0.526780 0.103515 0.659568 N\n0.026780 0.896485 0.840432 N\n0.473220 0.896485 0.340432 N\n0.973220 0.103515 0.159568 N\n0.734456 0.657039 0.714711 Cl\n0.234456 0.342961 0.785289 Cl\n0.265544 0.342961 0.285289 Cl\n0.765544 0.657039 0.214711 Cl\n0.711952 0.697066 0.560099 Cl\n0.211952 0.302934 0.939901 Cl\n0.288048 0.302934 0.439901 Cl\n0.788048 0.697066 0.060099 Cl\n0.524336 0.426582 0.731735 Cl\n0.024336 0.573418 0.768265 Cl\n0.475664 0.573418 0.268265 Cl\n0.975664 0.426582 0.231735 Cl\n0.498216 0.468957 0.580137 Cl\n0.998216 0.531043 0.919863 Cl\n0.501784 0.531043 0.419863 Cl\n0.001784 0.468957 0.080137 Cl\n0.754770 0.388782 0.646454 Cl\n0.254770 0.611218 0.853546 Cl\n0.245230 0.611218 0.353546 Cl\n0.745230 0.388782 0.146454 Cl\n0.480285 0.735958 0.644918 Cl\n0.980285 0.264042 0.855082 Cl\n0.519715 0.264042 0.355082 Cl\n0.019715 0.735958 0.144918 Cl\n0.256480 0.223121 0.627748 Cl\n0.756480 0.776879 0.872252 Cl\n0.743520 0.776879 0.372252 Cl\n0.243520 0.223121 0.127748 Cl\n0.984138 0.873118 0.630397 Cl\n0.484138 0.126882 0.869603 Cl\n0.015862 0.126882 0.369603 Cl\n0.515862 0.873118 0.130397 Cl\n0.235287 0.960739 0.558089 Cl\n0.735287 0.039261 0.941911 Cl\n0.764713 0.039261 0.441911 Cl\n0.264713 0.960739 0.058089 Cl\n0.005336 0.136150 0.699101 Cl\n0.505336 0.863850 0.800899 Cl\n0.994664 0.863850 0.300899 Cl\n0.494664 0.136150 0.199101 Cl\n0.221411 0.912613 0.711816 Cl\n0.721411 0.087387 0.788184 Cl\n0.778589 0.087387 0.288184 Cl\n0.278589 0.912613 0.211816 Cl\n0.021579 0.184119 0.545092 Cl\n0.521579 0.815881 0.954908 Cl\n0.978421 0.815881 0.454908 Cl\n0.478421 0.184119 0.045092 Cl\n0.784014 0.407182 0.474735 Cl\n0.284014 0.592818 0.025265 Cl\n0.215986 0.592818 0.525265 Cl\n0.715986 0.407182 0.974735 Cl\n0.981513 0.484118 0.394135 Cl\n0.481513 0.515882 0.105865 Cl\n0.018487 0.515882 0.605865 Cl\n0.518487 0.484118 0.894135 Cl\n0.719200 0.027060 0.623103 Cl\n0.219200 0.972940 0.876897 Cl\n0.280800 0.972940 0.376897 Cl\n0.780800 0.027060 0.123103 Cl\n0.530432 0.138524 0.541933 Cl\n0.030432 0.861476 0.958067 Cl\n0.469568 0.861476 0.458067 Cl\n0.969568 0.138524 0.041933 Cl\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Sb",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-N-Sb",
"density": 2.141903346226291,
"density_atomic": 0.03288985106381674,
"volume": 2675.5974002208795,
"volume_molar": 18.310027455932037,
"formula_full": "Sb8 C8 N8 Cl64",
"formula_reduced": "SbCNCl8",
"formula_anonymous": "ABCD8",
"energy": -343.29222837,
"energy_per_atom": -3.9010480496590905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.10822837,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0427775,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.015000Z",
"spacegroup": 14
},
{
"id": "mp-754960",
"created_at": "2022-09-04T14:41:03.249722Z",
"structure_string": "Sm2 I2 O2\n1.0\n11.036742 -2.012633 0.000000\n11.036742 2.012633 0.000000\n10.669724 0.000000 3.466607\nSm I O\n2 2 2\ndirect\n0.210621 0.210621 0.210621 Sm\n0.789379 0.789379 0.789379 Sm\n0.611236 0.611236 0.611236 I\n0.388764 0.388764 0.388764 I\n0.139933 0.139933 0.139933 O\n0.860067 0.860067 0.860067 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Sm",
"I",
"O"
],
"chemical_system": "I-O-Sm",
"density": 6.324083121223915,
"density_atomic": 0.0389593018196668,
"volume": 154.00686664695766,
"volume_molar": 15.457517149242138,
"formula_full": "Sm2 I2 O2",
"formula_reduced": "SmIO",
"formula_anonymous": "ABC",
"energy": -40.27260661,
"energy_per_atom": -6.712101101666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.14060661,
"band_gap": 2.1787,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001132,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.576000Z",
"spacegroup": 166
},
{
"id": "mp-29216",
"created_at": "2022-09-04T14:41:03.304613Z",
"structure_string": "Cs4 Pt2 Cl8\n1.0\n5.319400 -5.325265 0.000000\n5.319400 5.325265 0.000000\n0.000000 0.000000 9.644871\nCs Pt Cl\n4 2 8\ndirect\n0.005689 0.505204 0.750000 Cs\n0.505204 0.005689 0.250000 Cs\n0.994311 0.494796 0.250000 Cs\n0.494796 0.994311 0.750000 Cs\n0.000000 0.000000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.218753 0.781247 0.492425 Cl\n0.218753 0.781247 0.007575 Cl\n0.219148 0.219148 0.000000 Cl\n0.780852 0.780852 0.500000 Cl\n0.780852 0.780852 0.000000 Cl\n0.781247 0.218753 0.507575 Cl\n0.781247 0.218753 0.992425 Cl\n0.219148 0.219148 0.500000 Cl\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Cs",
"Pt",
"Cl"
],
"chemical_system": "Cl-Cs-Pt",
"density": 3.6631522296224404,
"density_atomic": 0.02562109833891429,
"volume": 546.4246620035126,
"volume_molar": 23.504615923718404,
"formula_full": "Cs4 Pt2 Cl8",
"formula_reduced": "Cs2PtCl4",
"formula_anonymous": "AB2C4",
"energy": -54.5072656,
"energy_per_atom": -3.893376114285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.5952656,
"band_gap": 2.0642,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.118000Z",
"spacegroup": 63
},
{
"id": "mp-631313",
"created_at": "2022-09-04T14:41:03.431597Z",
"structure_string": "Sr1 Hf2 Mo1\n1.0\n0.000000 3.589793 3.589793\n3.589793 0.000000 3.589793\n3.589793 3.589793 0.000000\nSr Hf Mo\n1 2 1\ndirect\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Hf\n0.750000 0.750000 0.750000 Hf\n0.500000 0.500000 0.500000 Mo\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sr",
"Hf",
"Mo"
],
"chemical_system": "Hf-Mo-Sr",
"density": 9.701496247054788,
"density_atomic": 0.043233637475536074,
"volume": 92.5205519027497,
"volume_molar": 13.929294668781115,
"formula_full": "Sr1 Hf2 Mo1",
"formula_reduced": "SrHf2Mo",
"formula_anonymous": "ABC2",
"energy": -29.01925625,
"energy_per_atom": -7.2548140625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.01925625,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6605707,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.702000Z",
"spacegroup": 216
},
{
"id": "mp-752415",
"created_at": "2022-09-04T14:41:03.434214Z",
"structure_string": "Nb2 O4 F2\n1.0\n3.907060 -4.075309 0.000000\n3.907060 4.075309 0.000000\n0.000000 0.000000 4.007570\nNb O F\n2 4 2\ndirect\n0.521407 0.478593 0.000000 Nb\n0.994529 0.005471 0.000000 Nb\n0.000273 0.999727 0.500000 O\n0.747035 0.252965 0.000000 O\n0.742080 0.749495 0.000000 O\n0.250505 0.257920 0.000000 O\n0.492523 0.507477 0.500000 F\n0.251649 0.748351 0.000000 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Nb",
"O",
"F"
],
"chemical_system": "F-Nb-O",
"density": 3.744802898961655,
"density_atomic": 0.06268566683973033,
"volume": 127.62088055079252,
"volume_molar": 9.606886332400236,
"formula_full": "Nb2 O4 F2",
"formula_reduced": "NbO2F",
"formula_anonymous": "ABC2",
"energy": -68.67070076,
"energy_per_atom": -8.583837595,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.99870076,
"band_gap": 1.3959,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.64e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.049000Z",
"spacegroup": 38
},
{
"id": "mp-4748",
"created_at": "2022-09-04T14:41:03.447395Z",
"structure_string": "Na4 Nb4 O12\n1.0\n3.925647 -3.967046 0.000000\n3.925647 3.967046 0.000000\n0.000000 0.000000 7.944256\nNa Nb O\n4 4 12\ndirect\n0.489104 0.510896 0.750000 Na\n0.510896 0.489104 0.250000 Na\n0.996505 0.003495 0.750000 Na\n0.003495 0.996505 0.250000 Na\n0.000000 0.500000 0.000000 Nb\n0.000000 0.500000 0.500000 Nb\n0.500000 0.000000 0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.953325 0.466358 0.250000 O\n0.046675 0.533642 0.750000 O\n0.466358 0.953325 0.750000 O\n0.533642 0.046675 0.250000 O\n0.291135 0.708865 0.039233 O\n0.708865 0.291135 0.539233 O\n0.708865 0.291135 0.960767 O\n0.291135 0.708865 0.460767 O\n0.207034 0.207034 0.500000 O\n0.792966 0.792966 0.000000 O\n0.792966 0.792966 0.500000 O\n0.207034 0.207034 0.000000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Na",
"Nb",
"O"
],
"chemical_system": "Na-Nb-O",
"density": 4.399581445185803,
"density_atomic": 0.08082920147504552,
"volume": 247.43532826035178,
"volume_molar": 7.450451878903222,
"formula_full": "Na4 Nb4 O12",
"formula_reduced": "NaNbO3",
"formula_anonymous": "ABC3",
"energy": -161.51007585999997,
"energy_per_atom": -8.075503793,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.26607586,
"band_gap": 1.8238,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003101,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.671000Z",
"spacegroup": 63
},
{
"id": "mp-1048124",
"created_at": "2022-09-04T14:41:03.057744Z",
"structure_string": "Ba2 Cr3 O8\n1.0\n3.868165 0.000000 0.000000\n0.000000 3.868165 0.000000\n0.000000 0.000000 12.146802\nBa Cr O\n2 3 8\ndirect\n0.500000 0.500000 0.172124 Ba\n0.500000 0.500000 0.827876 Ba\n0.000000 0.000000 0.332000 Cr\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.668000 Cr\n0.000000 0.500000 0.347671 O\n0.500000 0.000000 0.347671 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.173732 O\n0.000000 0.500000 0.652329 O\n0.500000 0.000000 0.652329 O\n0.000000 0.000000 0.826268 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ba",
"Cr",
"O"
],
"chemical_system": "Ba-Cr-O",
"density": 5.103959841191919,
"density_atomic": 0.07152723186317969,
"volume": 181.74895996068952,
"volume_molar": 8.41936784512982,
"formula_full": "Ba2 Cr3 O8",
"formula_reduced": "Ba2Cr3O8",
"formula_anonymous": "A2B3C8",
"energy": -100.9167084,
"energy_per_atom": -7.762823723076924,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.4237084,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9545321,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.591000Z",
"spacegroup": 123
},
{
"id": "mp-1022031",
"created_at": "2022-09-04T14:41:03.126652Z",
"structure_string": "Mg12 Cd2 Co2\n1.0\n4.853424 0.000000 0.000000\n0.000000 6.180555 0.000000\n0.000000 0.000000 10.597253\nMg Cd Co\n12 2 2\ndirect\n0.500000 0.251349 0.083655 Mg\n0.500000 0.748651 0.083655 Mg\n0.000000 0.235483 0.911715 Mg\n0.000000 0.764517 0.911715 Mg\n0.000000 0.500000 0.176168 Mg\n0.000000 0.500000 0.666693 Mg\n0.500000 0.751349 0.583655 Mg\n0.500000 0.248651 0.583655 Mg\n0.000000 0.735483 0.411715 Mg\n0.000000 0.264517 0.411715 Mg\n0.000000 0.000000 0.676168 Mg\n0.000000 0.000000 0.166693 Mg\n0.500000 0.500000 0.833409 Cd\n0.500000 0.000000 0.333409 Cd\n0.500000 0.500000 0.332995 Co\n0.500000 0.000000 0.832995 Co\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Cd",
"Co"
],
"chemical_system": "Cd-Co-Mg",
"density": 3.313659865246571,
"density_atomic": 0.05033278611123737,
"volume": 317.8842507275356,
"volume_molar": 11.964648145427198,
"formula_full": "Mg12 Cd2 Co2",
"formula_reduced": "Mg6CdCo",
"formula_anonymous": "ABC6",
"energy": -33.87521921,
"energy_per_atom": -2.117201200625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.87521921,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3011461,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.888000Z",
"spacegroup": 38
},
{
"id": "mp-776933",
"created_at": "2022-09-04T14:41:03.134907Z",
"structure_string": "Li4 Fe8 F20\n1.0\n6.605321 0.000000 0.000000\n-0.048460 8.174230 0.000000\n-0.057838 -0.046439 8.475636\nLi Fe F\n4 8 20\ndirect\n0.246765 0.172042 0.683760 Li\n0.248684 0.327136 0.183183 Li\n0.750348 0.672948 0.816030 Li\n0.752941 0.827937 0.318175 Li\n0.999099 0.999574 0.998944 Fe\n0.500685 0.999662 0.998551 Fe\n0.744984 0.117609 0.655557 Fe\n0.746713 0.393850 0.162077 Fe\n0.001091 0.502428 0.498650 Fe\n0.498447 0.502578 0.499818 Fe\n0.249190 0.607518 0.838047 Fe\n0.254722 0.891826 0.336420 Fe\n0.242738 0.041318 0.507598 F\n0.004404 0.128925 0.792253 F\n0.494614 0.136971 0.793052 F\n0.253550 0.108743 0.111947 F\n0.750036 0.154045 0.080620 F\n0.748531 0.356412 0.585957 F\n0.248813 0.391480 0.614012 F\n0.494578 0.360023 0.298347 F\n0.005076 0.362150 0.296696 F\n0.254915 0.462091 0.011484 F\n0.754540 0.537055 0.987656 F\n0.994356 0.639080 0.702363 F\n0.504378 0.637507 0.704675 F\n0.749535 0.607702 0.384100 F\n0.251154 0.652856 0.418144 F\n0.249498 0.846597 0.919755 F\n0.746583 0.886501 0.894129 F\n0.993689 0.866399 0.203964 F\n0.506539 0.860170 0.203083 F\n0.758802 0.948867 0.500952 F\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 3.1005879351088406,
"density_atomic": 0.06992571246325215,
"volume": 457.62851564532673,
"volume_molar": 8.612197928143813,
"formula_full": "Li4 Fe8 F20",
"formula_reduced": "LiFe2F5",
"formula_anonymous": "AB2C5",
"energy": -198.93018912,
"energy_per_atom": -6.21656841,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.64218912,
"band_gap": 2.7499,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9998675,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.037000Z",
"spacegroup": 1
},
{
"id": "mp-1217888",
"created_at": "2022-09-04T14:41:03.151901Z",
"structure_string": "Ta1 O2 F1\n1.0\n3.889040 0.000000 0.000000\n0.000000 3.889040 0.000000\n0.000000 0.000000 4.109096\nTa O F\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ta\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 F\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ta",
"O",
"F"
],
"chemical_system": "F-O-Ta",
"density": 6.19730913780293,
"density_atomic": 0.06436190404915786,
"volume": 62.14856535233808,
"volume_molar": 9.356685214595974,
"formula_full": "Ta1 O2 F1",
"formula_reduced": "TaO2F",
"formula_anonymous": "ABC2",
"energy": -37.05971816,
"energy_per_atom": -9.26492954,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.22371816,
"band_gap": 1.5127000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001423,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.463000Z",
"spacegroup": 123
},
{
"id": "mp-1214662",
"created_at": "2022-09-04T14:41:03.152803Z",
"structure_string": "Ba6 P12 H12 O36\n1.0\n7.711481 0.000000 0.000000\n-1.944089 11.729882 0.000000\n-1.847290 -3.976339 12.414687\nBa P H O\n6 12 12 36\ndirect\n0.294244 0.376479 0.524513 Ba\n0.705756 0.623521 0.475487 Ba\n0.479588 0.169774 0.755248 Ba\n0.520412 0.830226 0.244752 Ba\n0.056748 0.035305 0.192184 Ba\n0.943252 0.964695 0.807816 Ba\n0.029322 0.778544 0.337461 P\n0.970678 0.221456 0.662539 P\n0.875938 0.115730 0.431046 P\n0.124062 0.884270 0.568954 P\n0.565785 0.122135 0.161993 P\n0.434215 0.877865 0.838007 P\n0.302973 0.187222 0.018881 P\n0.697027 0.812778 0.981119 P\n0.308793 0.705453 0.461637 P\n0.691207 0.294547 0.538363 P\n0.424390 0.335604 0.242716 P\n0.575610 0.664396 0.757284 P\n0.018323 0.591997 0.855923 H\n0.981677 0.408003 0.144077 H\n0.061085 0.579313 0.634923 H\n0.938915 0.420687 0.365077 H\n0.215435 0.807702 0.048975 H\n0.784565 0.192298 0.951025 H\n0.777174 0.565074 0.067613 H\n0.222826 0.434926 0.932387 H\n0.363795 0.025781 0.393894 H\n0.636205 0.974219 0.606106 H\n0.402599 0.571280 0.149887 H\n0.597401 0.428720 0.850113 H\n0.122016 0.677041 0.376386 O\n0.877984 0.322959 0.623614 O\n0.168172 0.269021 0.680148 O\n0.831828 0.730979 0.319852 O\n0.203338 0.005945 0.646345 O\n0.796662 0.994055 0.353655 O\n0.751460 0.104036 0.157784 O\n0.248540 0.895964 0.842216 O\n0.580922 0.258418 0.236769 O\n0.419078 0.741582 0.763231 O\n0.475981 0.130572 0.045150 O\n0.524019 0.869428 0.954850 O\n0.308516 0.211268 0.913415 O\n0.691484 0.788732 0.086585 O\n0.347821 0.313509 0.114695 O\n0.652179 0.686491 0.885305 O\n0.537050 0.239597 0.580355 O\n0.462950 0.760403 0.419645 O\n0.043538 0.182246 0.410563 O\n0.956462 0.817754 0.589437 O\n0.435476 0.034576 0.194604 O\n0.564524 0.965424 0.805396 O\n0.094744 0.893245 0.447649 O\n0.905256 0.106755 0.552351 O\n0.281188 0.280435 0.292420 O\n0.718812 0.719565 0.707580 O\n0.329679 0.594807 0.491875 O\n0.670321 0.405193 0.508125 O\n0.512908 0.464835 0.290982 O\n0.487092 0.535165 0.709018 O\n0.121904 0.816093 0.255341 O\n0.878096 0.183907 0.744659 O\n0.134089 0.109390 0.027175 O\n0.865911 0.890610 0.972825 O\n0.723623 0.195979 0.434682 O\n0.276377 0.804021 0.565318 O\n",
"nsites": 66,
"nelements": 4,
"elements": [
"Ba",
"P",
"H",
"O"
],
"chemical_system": "Ba-H-O-P",
"density": 2.637598998842244,
"density_atomic": 0.0587728464713404,
"volume": 1122.9675600650685,
"volume_molar": 10.246467750947872,
"formula_full": "Ba6 P12 H12 O36",
"formula_reduced": "BaP2(HO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -427.3296356400001,
"energy_per_atom": -6.474691449090911,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -402.59763564,
"band_gap": 2.9723,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9982711,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.003000Z",
"spacegroup": 2
},
{
"id": "mp-1105546",
"created_at": "2022-09-04T14:41:01.560356Z",
"structure_string": "La1 Fe4 Cu3 O12\n1.0\n-3.754026 3.759325 -3.749864\n3.754016 -3.759341 -3.749870\n-3.754010 -3.759324 -3.749881\nLa Fe Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 La\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.144313 0.832828 0.688516 O\n0.478657 0.167173 0.688515 O\n0.521343 0.832827 0.311485 O\n0.855687 0.167172 0.311484 O\n0.687906 0.854427 0.833478 O\n0.687906 0.521383 0.166523 O\n0.312094 0.478617 0.833477 O\n0.312094 0.145573 0.166522 O\n0.167247 0.311508 0.521246 O\n0.832755 0.311508 0.855737 O\n0.167245 0.688492 0.144263 O\n0.832753 0.688492 0.478754 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"La",
"Fe",
"Cu",
"O"
],
"chemical_system": "Cu-Fe-La-O",
"density": 5.843527797861923,
"density_atomic": 0.09448188571813158,
"volume": 211.6807877826034,
"volume_molar": 6.373857501072631,
"formula_full": "La1 Fe4 Cu3 O12",
"formula_reduced": "LaFe4(CuO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -144.11789677000002,
"energy_per_atom": -7.205894838500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.84989677000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.35e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.681000Z",
"spacegroup": 204
}
]
}