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=-decomposes_to&page=12150",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=12148",
"results": [
{
"id": "mp-1112484",
"created_at": "2022-09-04T14:44:09.166858Z",
"structure_string": "Cs2 Sc1 Tl1 I6\n1.0\n0.000000 6.285605 6.285605\n6.285605 0.000000 6.285605\n6.285605 6.285605 0.000000\nCs Sc Tl I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Tl\n0.769387 0.230613 0.230613 I\n0.230613 0.230613 0.769387 I\n0.230613 0.769387 0.769387 I\n0.230613 0.769387 0.230613 I\n0.769387 0.230613 0.769387 I\n0.769387 0.769387 0.230613 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Sc",
"Tl",
"I"
],
"chemical_system": "Cs-I-Sc-Tl",
"density": 4.268004205203559,
"density_atomic": 0.020133938955103285,
"volume": 496.6738014999957,
"volume_molar": 29.910395444372735,
"formula_full": "Cs2 Sc1 Tl1 I6",
"formula_reduced": "Cs2ScTlI6",
"formula_anonymous": "ABC2D6",
"energy": -34.475328940000004,
"energy_per_atom": -3.4475328940000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.20132894,
"band_gap": 2.4146,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005028,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.307000Z",
"spacegroup": 225
},
{
"id": "mp-1222621",
"created_at": "2022-09-04T14:44:09.183308Z",
"structure_string": "Li2 Zn1 Cd1 P2\n1.0\n-2.900670 -2.900670 0.000000\n0.000000 2.900670 -2.900670\n2.912656 -2.912656 -5.813328\nLi Zn Cd P\n2 1 1 2\ndirect\n0.871988 0.743976 0.384035 Li\n0.377303 0.754606 0.868091 Li\n0.749401 0.498802 0.751797 Zn\n0.250765 0.501530 0.247705 Cd\n0.003697 0.007394 0.988909 P\n0.496846 0.993692 0.509462 P\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Li",
"Zn",
"Cd",
"P"
],
"chemical_system": "Cd-Li-P-Zn",
"density": 4.301146819741839,
"density_atomic": 0.06127063322270517,
"volume": 97.9261953796255,
"volume_molar": 9.828755544456106,
"formula_full": "Li2 Zn1 Cd1 P2",
"formula_reduced": "Li2ZnCdP2",
"formula_anonymous": "ABC2D2",
"energy": -17.44602243,
"energy_per_atom": -2.9076704049999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.44602243,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0068523,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.740000Z",
"spacegroup": 160
},
{
"id": "mp-1227799",
"created_at": "2022-09-04T14:44:09.186715Z",
"structure_string": "Ca2 Zr1 Ti1 Si2 O10\n1.0\n5.554103 0.000000 0.000000\n-1.529579 5.410200 0.000000\n-1.754841 -2.347148 6.698694\nCa Zr Ti Si O\n2 1 1 2 10\ndirect\n0.177084 0.840633 0.261087 Ca\n0.822916 0.159367 0.738913 Ca\n0.500000 0.500000 0.000000 Zr\n0.500000 0.500000 0.500000 Ti\n0.171082 0.811597 0.745199 Si\n0.828918 0.188403 0.254801 Si\n0.577843 0.420167 0.736731 O\n0.422157 0.579833 0.263269 O\n0.875296 0.748516 0.585859 O\n0.763893 0.893929 0.099558 O\n0.124704 0.251484 0.414141 O\n0.236107 0.106071 0.900442 O\n0.828974 0.392229 0.125643 O\n0.386783 0.808587 0.623096 O\n0.171026 0.607771 0.874357 O\n0.613217 0.191413 0.376904 O\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Ca",
"Zr",
"Ti",
"Si",
"O"
],
"chemical_system": "Ca-O-Si-Ti-Zr",
"density": 3.5919650526381735,
"density_atomic": 0.07948818740673462,
"volume": 201.28777019570586,
"volume_molar": 7.576145533656709,
"formula_full": "Ca2 Zr1 Ti1 Si2 O10",
"formula_reduced": "Ca2ZrTi(SiO5)2",
"formula_anonymous": "ABC2D2E10",
"energy": -137.03846391000002,
"energy_per_atom": -8.564903994375001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.16846391,
"band_gap": 3.1228,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014274,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.533000Z",
"spacegroup": 2
},
{
"id": "mp-1174862",
"created_at": "2022-09-04T14:44:09.189555Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n1.446205 6.544468 0.000000\n-1.446205 6.544468 0.000000\n0.000000 5.551849 13.421276\nLi Mn Co O\n8 2 4 14\ndirect\n0.281518 0.281518 0.070995 Li\n0.854428 0.854428 0.221021 Li\n0.424727 0.424727 0.364153 Li\n0.720869 0.720869 0.921245 Li\n0.144930 0.144930 0.779458 Li\n0.002955 0.002955 0.501226 Li\n0.572357 0.572357 0.639113 Li\n0.713474 0.713474 0.430053 Li\n0.000413 0.000413 0.997175 Mn\n0.573819 0.573819 0.146459 Mn\n0.152513 0.152513 0.297323 Co\n0.274407 0.274407 0.564863 Co\n0.860595 0.860595 0.708175 Co\n0.423044 0.423044 0.855498 Co\n0.446678 0.446678 0.098431 O\n0.006302 0.006302 0.237509 O\n0.573164 0.573164 0.385010 O\n0.857089 0.857089 0.959988 O\n0.291229 0.291229 0.813980 O\n0.150555 0.150555 0.539475 O\n0.726594 0.726594 0.667568 O\n0.137618 0.137618 0.051159 O\n0.697534 0.697534 0.184068 O\n0.280550 0.280550 0.315543 O\n0.563511 0.563511 0.901408 O\n0.993872 0.993872 0.756852 O\n0.851352 0.851352 0.476622 O\n0.423900 0.423900 0.615629 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.085924763173673,
"density_atomic": 0.11021228866427016,
"volume": 254.05515427861133,
"volume_molar": 5.464128213818977,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -174.71704654,
"energy_per_atom": -6.2398945192857145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.21104654,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0056826,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.259000Z",
"spacegroup": 8
},
{
"id": "mp-1186960",
"created_at": "2022-09-04T14:44:09.192706Z",
"structure_string": "Sb2 Pb6\n1.0\n3.678210 -6.370846 0.000000\n3.678210 6.370846 0.000000\n0.000000 0.000000 5.318409\nSb Pb\n2 6\ndirect\n0.333333 0.666667 0.750000 Sb\n0.666667 0.333333 0.250000 Sb\n0.169979 0.339959 0.250000 Pb\n0.660041 0.830021 0.250000 Pb\n0.169979 0.830021 0.250000 Pb\n0.830021 0.660041 0.750000 Pb\n0.339959 0.169979 0.750000 Pb\n0.830021 0.169979 0.750000 Pb\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Sb",
"Pb"
],
"chemical_system": "Pb-Sb",
"density": 9.904508406355458,
"density_atomic": 0.03209553583851074,
"volume": 249.25584792390265,
"volume_molar": 18.763172518136194,
"formula_full": "Sb2 Pb6",
"formula_reduced": "SbPb3",
"formula_anonymous": "AB3",
"energy": -29.70076954,
"energy_per_atom": -3.7125961925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.70076954,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011466,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.068000Z",
"spacegroup": 194
},
{
"id": "mp-1184668",
"created_at": "2022-09-04T14:44:09.556958Z",
"structure_string": "Hf6 Si2\n1.0\n3.032483 -5.252414 0.000000\n3.032483 5.252414 0.000000\n0.000000 0.000000 4.889651\nHf Si\n6 2\ndirect\n0.829169 0.658337 0.750000 Hf\n0.341663 0.170831 0.750000 Hf\n0.170831 0.829169 0.250000 Hf\n0.170831 0.341663 0.250000 Hf\n0.658337 0.829169 0.250000 Hf\n0.829169 0.170831 0.750000 Hf\n0.666667 0.333333 0.250000 Si\n0.333333 0.666667 0.750000 Si\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Hf",
"Si"
],
"chemical_system": "Hf-Si",
"density": 12.015742218924704,
"density_atomic": 0.05135997501807402,
"volume": 155.76331563994592,
"volume_molar": 11.725357650350798,
"formula_full": "Hf6 Si2",
"formula_reduced": "Hf3Si",
"formula_anonymous": "AB3",
"energy": -72.54014377,
"energy_per_atom": -9.06751797125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.68214377,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007053,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.336000Z",
"spacegroup": 194
},
{
"id": "mp-1211477",
"created_at": "2022-09-04T14:44:09.132986Z",
"structure_string": "La12 As4 Br12\n1.0\n-6.106188 6.106188 6.106188\n6.106188 -6.106188 6.106188\n6.106188 6.106188 -6.106188\nLa As Br\n12 4 12\ndirect\n0.481624 0.490812 0.240812 La\n0.750000 0.240812 0.259188 La\n0.750000 0.009188 0.490812 La\n0.240812 0.481624 0.490812 La\n0.259188 0.750000 0.240812 La\n0.018376 0.259188 0.009188 La\n0.009188 0.018376 0.259188 La\n0.490812 0.750000 0.009188 La\n0.490812 0.240812 0.481624 La\n0.009188 0.490812 0.750000 La\n0.259188 0.009188 0.018376 La\n0.240812 0.259188 0.750000 La\n0.250000 0.250000 0.250000 As\n0.500000 0.000000 0.250000 As\n0.000000 0.250000 0.500000 As\n0.250000 0.500000 0.000000 As\n0.250000 0.754838 0.745162 Br\n0.509676 0.504838 0.754838 Br\n0.990324 0.745162 0.995162 Br\n0.745162 0.250000 0.754838 Br\n0.995162 0.990324 0.745162 Br\n0.250000 0.995162 0.504838 Br\n0.754838 0.509676 0.504838 Br\n0.504838 0.250000 0.995162 Br\n0.754838 0.745162 0.250000 Br\n0.745162 0.995162 0.990324 Br\n0.995162 0.504838 0.250000 Br\n0.504838 0.754838 0.509676 Br\n",
"nsites": 28,
"nelements": 3,
"elements": [
"La",
"As",
"Br"
],
"chemical_system": "As-Br-La",
"density": 5.3341331816994915,
"density_atomic": 0.03074592233165812,
"volume": 910.6898696341684,
"volume_molar": 19.586794941582184,
"formula_full": "La12 As4 Br12",
"formula_reduced": "La3AsBr3",
"formula_anonymous": "AB3C3",
"energy": -151.79683383,
"energy_per_atom": -5.421315493928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.38883383,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020125,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.633000Z",
"spacegroup": 214
},
{
"id": "mp-4628",
"created_at": "2022-09-04T14:44:09.135173Z",
"structure_string": "Zr2 Si2 Se2\n1.0\n3.616770 0.000000 0.000000\n0.000000 3.616770 0.000000\n0.000000 0.000000 8.676050\nZr Si Se\n2 2 2\ndirect\n0.000000 0.500000 0.750791 Zr\n0.500000 0.000000 0.249209 Zr\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.500000 0.000000 0.627647 Se\n0.000000 0.500000 0.372353 Se\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Zr",
"Si",
"Se"
],
"chemical_system": "Se-Si-Zr",
"density": 5.801912501348617,
"density_atomic": 0.05286733527708431,
"volume": 113.49162897190203,
"volume_molar": 11.39104274584147,
"formula_full": "Zr2 Si2 Se2",
"formula_reduced": "ZrSiSe",
"formula_anonymous": "ABC",
"energy": -42.19718878,
"energy_per_atom": -7.032864796666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.39518878,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.6e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.394000Z",
"spacegroup": 129
},
{
"id": "mp-776576",
"created_at": "2022-09-04T14:44:09.170535Z",
"structure_string": "Li2 Ti2 Mn1 Cr2 P6 O24\n1.0\n8.601045 0.000000 0.000000\n4.286581 7.497222 0.000000\n4.294903 2.508506 7.063373\nLi Ti Mn Cr P O\n2 2 1 2 6 24\ndirect\n0.004749 0.988684 0.998072 Li\n0.762543 0.352240 0.136489 Li\n0.567931 0.138718 0.144733 Ti\n0.424143 0.858117 0.857889 Ti\n0.496424 0.502317 0.509435 Mn\n0.930133 0.356761 0.358545 Cr\n0.073089 0.645124 0.639671 Cr\n0.751096 0.460680 0.748541 P\n0.243019 0.251884 0.958467 P\n0.246584 0.959617 0.543127 P\n0.750792 0.039767 0.459714 P\n0.751947 0.751357 0.037465 P\n0.252886 0.540632 0.250951 P\n0.067137 0.117129 0.508548 O\n0.075117 0.503674 0.302992 O\n0.753400 0.275032 0.923256 O\n0.571866 0.625439 0.803330 O\n0.244518 0.937491 0.732862 O\n0.055889 0.305884 0.114700 O\n0.417807 0.197091 0.009463 O\n0.735269 0.440344 0.588285 O\n0.264442 0.415476 0.765942 O\n0.244645 0.085010 0.935942 O\n0.426641 0.004192 0.378029 O\n0.266862 0.765639 0.554521 O\n0.734292 0.240212 0.434644 O\n0.571688 0.000141 0.621903 O\n0.753401 0.913535 0.066769 O\n0.734911 0.578829 0.227362 O\n0.267292 0.556501 0.414681 O\n0.932197 0.697263 0.879543 O\n0.572241 0.808723 0.995375 O\n0.754833 0.072093 0.263028 O\n0.438234 0.379444 0.193745 O\n0.247693 0.731499 0.084623 O\n0.931880 0.493060 0.695450 O\n0.932412 0.883400 0.488907 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Li",
"Ti",
"Mn",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-Mn-O-P-Ti",
"density": 3.0564928423653095,
"density_atomic": 0.08123402875682463,
"volume": 455.4741475491766,
"volume_molar": 7.41332278130311,
"formula_full": "Li2 Ti2 Mn1 Cr2 P6 O24",
"formula_reduced": "Li2Ti2MnCr2(PO4)6",
"formula_anonymous": "AB2C2D2E6F24",
"energy": -302.95442012,
"energy_per_atom": -8.18795730054054,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -280.80042012,
"band_gap": 2.1315,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.0253713,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.380000Z",
"spacegroup": 1
},
{
"id": "mp-569484",
"created_at": "2022-09-04T14:44:09.179754Z",
"structure_string": "Cs6 Ti4 Cl18\n1.0\n3.762549 -6.516927 0.000000\n3.762549 6.516927 0.000000\n0.000000 0.000000 18.121929\nCs Ti Cl\n6 4 18\ndirect\n0.666667 0.333333 0.924116 Cs\n0.333333 0.666667 0.424116 Cs\n0.000000 0.000000 0.250000 Cs\n0.333333 0.666667 0.075884 Cs\n0.000000 0.000000 0.750000 Cs\n0.666667 0.333333 0.575884 Cs\n0.333333 0.666667 0.665671 Ti\n0.666667 0.333333 0.165671 Ti\n0.333333 0.666667 0.834329 Ti\n0.666667 0.333333 0.334329 Ti\n0.486998 0.513002 0.750000 Cl\n0.513002 0.486998 0.250000 Cl\n0.180917 0.361834 0.905148 Cl\n0.361834 0.180917 0.405148 Cl\n0.638166 0.819083 0.905148 Cl\n0.973997 0.486998 0.250000 Cl\n0.486998 0.973997 0.750000 Cl\n0.026003 0.513002 0.750000 Cl\n0.819083 0.180917 0.405148 Cl\n0.819083 0.638166 0.405148 Cl\n0.180917 0.361834 0.594852 Cl\n0.180917 0.819083 0.594852 Cl\n0.361834 0.180917 0.094852 Cl\n0.638166 0.819083 0.594852 Cl\n0.513002 0.026003 0.250000 Cl\n0.180917 0.819083 0.905148 Cl\n0.819083 0.638166 0.094852 Cl\n0.819083 0.180917 0.094852 Cl\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Cs",
"Ti",
"Cl"
],
"chemical_system": "Cl-Cs-Ti",
"density": 3.04012760803771,
"density_atomic": 0.031506386069039355,
"volume": 888.7087188814395,
"volume_molar": 19.114032141940353,
"formula_full": "Cs6 Ti4 Cl18",
"formula_reduced": "Cs3Ti2Cl9",
"formula_anonymous": "A2B3C9",
"energy": -132.22943149,
"energy_per_atom": -4.722479696071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.17743149,
"band_gap": 0.1659000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001941,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.930000Z",
"spacegroup": 194
},
{
"id": "mp-1046078",
"created_at": "2022-09-04T14:44:09.183988Z",
"structure_string": "Zn2 Cr10 O14\n1.0\n1.497874 -5.122852 0.000000\n1.497874 5.122852 0.000000\n0.000000 0.000000 18.400003\nZn Cr O\n2 10 14\ndirect\n0.203502 0.796498 0.750000 Zn\n0.796498 0.203502 0.250000 Zn\n0.725663 0.274337 0.577484 Cr\n0.541144 0.458856 0.154914 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.458856 0.541144 0.845086 Cr\n0.274337 0.725663 0.422516 Cr\n0.274337 0.725663 0.077484 Cr\n0.725663 0.274337 0.922516 Cr\n0.458856 0.541144 0.654914 Cr\n0.541144 0.458856 0.345086 Cr\n0.369562 0.630438 0.975717 O\n0.630438 0.369562 0.024283 O\n0.630438 0.369562 0.475717 O\n0.369562 0.630438 0.524283 O\n0.823153 0.176847 0.827129 O\n0.176847 0.823153 0.172871 O\n0.176847 0.823153 0.327129 O\n0.823153 0.176847 0.672871 O\n0.069559 0.930441 0.895717 O\n0.930441 0.069559 0.104283 O\n0.930441 0.069559 0.395717 O\n0.069559 0.930441 0.604283 O\n0.566709 0.433291 0.750000 O\n0.433291 0.566709 0.250000 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Zn",
"Cr",
"O"
],
"chemical_system": "Cr-O-Zn",
"density": 5.144086879525967,
"density_atomic": 0.09207428751067769,
"volume": 282.3806808929673,
"volume_molar": 6.540523877854199,
"formula_full": "Zn2 Cr10 O14",
"formula_reduced": "ZnCr5O7",
"formula_anonymous": "AB5C7",
"energy": -218.0176035,
"energy_per_atom": -8.385292442307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.4096035,
"band_gap": 0.0354999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.891000Z",
"spacegroup": 63
},
{
"id": "mp-772906",
"created_at": "2022-09-04T14:44:09.187787Z",
"structure_string": "Li12 Fe12 P12 O48\n1.0\n7.900146 0.000000 0.000000\n0.000000 8.746400 0.000000\n0.000000 8.451908 15.322036\nLi Fe P O\n12 12 12 48\ndirect\n0.991447 0.273582 0.935754 Li\n0.010631 0.643454 0.585344 Li\n0.871312 0.003881 0.245496 Li\n0.371312 0.996119 0.254504 Li\n0.510631 0.356546 0.914656 Li\n0.491447 0.726418 0.564246 Li\n0.508553 0.273582 0.435754 Li\n0.489369 0.643454 0.085344 Li\n0.628688 0.003881 0.745496 Li\n0.128688 0.996119 0.754504 Li\n0.989369 0.356546 0.414656 Li\n0.008553 0.726418 0.064246 Li\n0.668750 0.648846 0.403163 Fe\n0.823755 0.310053 0.765730 Fe\n0.668350 0.020789 0.080675 Fe\n0.168350 0.979211 0.419325 Fe\n0.323755 0.689947 0.734270 Fe\n0.168750 0.351154 0.096837 Fe\n0.831250 0.648846 0.903163 Fe\n0.676245 0.310053 0.265730 Fe\n0.831650 0.020789 0.580675 Fe\n0.331650 0.979211 0.919325 Fe\n0.176245 0.689947 0.234270 Fe\n0.331250 0.351154 0.596837 Fe\n0.260492 0.638640 0.409505 P\n0.224707 0.308513 0.775210 P\n0.265949 0.040703 0.072370 P\n0.765949 0.959297 0.427630 P\n0.724707 0.691487 0.724790 P\n0.760492 0.361360 0.090495 P\n0.239508 0.638640 0.909505 P\n0.275293 0.308513 0.275210 P\n0.234051 0.040703 0.572370 P\n0.734051 0.959297 0.927630 P\n0.775293 0.691487 0.224790 P\n0.739508 0.361360 0.590495 P\n0.568652 0.436112 0.602342 O\n0.879671 0.416122 0.634964 O\n0.780808 0.085682 0.963650 O\n0.054425 0.255200 0.826522 O\n0.368309 0.245998 0.844422 O\n0.758993 0.787732 0.280270 O\n0.218744 0.571257 0.507666 O\n0.279686 0.930405 0.173763 O\n0.438112 0.133422 0.035337 O\n0.230512 0.506490 0.709539 O\n0.269168 0.842018 0.364329 O\n0.128272 0.183367 0.045984 O\n0.628272 0.816633 0.454016 O\n0.769168 0.157982 0.135671 O\n0.730512 0.493510 0.790461 O\n0.938112 0.866578 0.464663 O\n0.779686 0.069595 0.326237 O\n0.718744 0.428743 0.992334 O\n0.868309 0.754002 0.655578 O\n0.258993 0.212268 0.219730 O\n0.554425 0.744800 0.673478 O\n0.280808 0.914318 0.536350 O\n0.379671 0.583878 0.865036 O\n0.068652 0.563888 0.897658 O\n0.931348 0.436112 0.102342 O\n0.620329 0.416122 0.134964 O\n0.719192 0.085682 0.463650 O\n0.445575 0.255200 0.326522 O\n0.741007 0.787732 0.780270 O\n0.131691 0.245998 0.344422 O\n0.281256 0.571257 0.007666 O\n0.220314 0.930405 0.673763 O\n0.061888 0.133422 0.535337 O\n0.269488 0.506490 0.209539 O\n0.230832 0.842018 0.864329 O\n0.371728 0.183367 0.545984 O\n0.871728 0.816633 0.954016 O\n0.730832 0.157982 0.635671 O\n0.769488 0.493510 0.290461 O\n0.561888 0.866578 0.964663 O\n0.720314 0.069595 0.826237 O\n0.781256 0.428743 0.492334 O\n0.241007 0.212268 0.719730 O\n0.631691 0.754002 0.155578 O\n0.945575 0.744800 0.173478 O\n0.219192 0.914318 0.036350 O\n0.120329 0.583878 0.365036 O\n0.431348 0.563888 0.397658 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.9691972389394863,
"density_atomic": 0.07934112517863569,
"volume": 1058.7195456438878,
"volume_molar": 7.590188249084211,
"formula_full": "Li12 Fe12 P12 O48",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy": -630.66626533,
"energy_per_atom": -7.507931730119047,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -570.61826533,
"band_gap": 3.5447,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 48.1842439,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.970000Z",
"spacegroup": 14
}
]
}