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&page=11477",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=11475",
"results": [
{
"id": "mp-9810",
"created_at": "2022-09-04T14:45:34.896033Z",
"structure_string": "Tl2 Fe2 Se4\n1.0\n2.748246 6.411972 0.000000\n-2.748246 6.411972 0.000000\n0.000000 3.322057 6.098985\nTl Fe Se\n2 2 4\ndirect\n0.186615 0.186615 0.361477 Tl\n0.813385 0.813385 0.638523 Tl\n0.248507 0.751493 0.000000 Fe\n0.751493 0.248507 0.000000 Fe\n0.464341 0.464341 0.292674 Se\n0.535659 0.535659 0.707326 Se\n0.835407 0.835407 0.088132 Se\n0.164593 0.164593 0.911868 Se\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Tl",
"Fe",
"Se"
],
"chemical_system": "Fe-Se-Tl",
"density": 6.460626671353584,
"density_atomic": 0.037218186204413035,
"volume": 214.94868009047212,
"volume_molar": 16.180640096012908,
"formula_full": "Tl2 Fe2 Se4",
"formula_reduced": "TlFeSe2",
"formula_anonymous": "ABC2",
"energy": -39.70303109,
"energy_per_atom": -4.96287888625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.81503109,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.4002761,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.527000Z",
"spacegroup": 12
},
{
"id": "mp-27609",
"created_at": "2022-09-04T14:45:34.898147Z",
"structure_string": "U3 Fe2 Si7\n1.0\n1.997358 -12.106625 0.000000\n1.997358 12.106625 0.000000\n0.000000 0.000000 4.025155\nU Fe Si\n3 2 7\ndirect\n0.000000 0.000000 0.500000 U\n0.315154 0.684846 0.000000 U\n0.684846 0.315154 0.000000 U\n0.127729 0.872271 0.500000 Fe\n0.872271 0.127729 0.500000 Fe\n0.221832 0.778168 0.500000 Si\n0.778168 0.221832 0.500000 Si\n0.086569 0.913431 0.000000 Si\n0.913431 0.086569 0.000000 Si\n0.413991 0.586009 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.586009 0.413991 0.500000 Si\n",
"nsites": 12,
"nelements": 3,
"elements": [
"U",
"Fe",
"Si"
],
"chemical_system": "Fe-Si-U",
"density": 8.721030555292051,
"density_atomic": 0.06164383336366147,
"volume": 194.66667378076946,
"volume_molar": 9.769250923239959,
"formula_full": "U3 Fe2 Si7",
"formula_reduced": "U3Fe2Si7",
"formula_anonymous": "A2B3C7",
"energy": -93.65286606,
"energy_per_atom": -7.804405504999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.14986606,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.5692006,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:00.929000Z",
"spacegroup": 65
},
{
"id": "mp-1404033",
"created_at": "2022-09-04T14:45:34.900239Z",
"structure_string": "Ti4 Zn2 O8\n1.0\n1.475609 7.243165 0.000000\n-1.475609 7.243165 0.000000\n0.000000 6.395144 7.407960\nTi Zn O\n4 2 8\ndirect\n0.358783 0.358784 0.967430 Ti\n0.843754 0.843754 0.317460 Ti\n0.156246 0.156246 0.682540 Ti\n0.641217 0.641217 0.032570 Ti\n0.607343 0.607343 0.386391 Zn\n0.392657 0.392657 0.613609 Zn\n0.148453 0.148453 0.893836 O\n0.535942 0.535942 0.779009 O\n0.464058 0.464058 0.220991 O\n0.851547 0.851547 0.106164 O\n0.829604 0.829604 0.856425 O\n0.210096 0.210096 0.435237 O\n0.170396 0.170396 0.143575 O\n0.789904 0.789904 0.564763 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ti",
"Zn",
"O"
],
"chemical_system": "O-Ti-Zn",
"density": 4.721767667117767,
"density_atomic": 0.08840966345500821,
"volume": 158.35373026982077,
"volume_molar": 6.81163181111381,
"formula_full": "Ti4 Zn2 O8",
"formula_reduced": "Ti2ZnO4",
"formula_anonymous": "AB2C4",
"energy": -113.53107317,
"energy_per_atom": -8.109362369285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.03507317,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0151677,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.650000Z",
"spacegroup": 12
},
{
"id": "mp-30145",
"created_at": "2022-09-04T14:45:34.919415Z",
"structure_string": "Rb4 Bi16 Se26\n1.0\n4.221018 0.000000 0.000000\n0.000000 13.893663 0.000000\n0.000000 2.919702 25.113621\nRb Bi Se\n4 16 26\ndirect\n0.750000 0.418673 0.119008 Rb\n0.250000 0.581327 0.880992 Rb\n0.250000 0.277193 0.361722 Rb\n0.750000 0.722807 0.638278 Rb\n0.250000 0.571609 0.436311 Bi\n0.750000 0.428391 0.563689 Bi\n0.250000 0.809136 0.169329 Bi\n0.750000 0.190864 0.830671 Bi\n0.750000 0.046349 0.070016 Bi\n0.250000 0.953651 0.929984 Bi\n0.750000 0.883387 0.307598 Bi\n0.250000 0.116613 0.692402 Bi\n0.750000 0.563600 0.267530 Bi\n0.250000 0.436400 0.732470 Bi\n0.750000 0.722780 0.032089 Bi\n0.250000 0.277220 0.967911 Bi\n0.250000 0.124998 0.212402 Bi\n0.750000 0.875002 0.787598 Bi\n0.250000 0.950065 0.440476 Bi\n0.750000 0.049935 0.559524 Bi\n0.250000 0.387810 0.487799 Se\n0.750000 0.612190 0.512201 Se\n0.750000 0.483609 0.372628 Se\n0.250000 0.516391 0.627372 Se\n0.250000 0.446499 0.238850 Se\n0.750000 0.553501 0.761150 Se\n0.250000 0.741058 0.279673 Se\n0.750000 0.258942 0.720327 Se\n0.750000 0.676532 0.145963 Se\n0.250000 0.323468 0.854037 Se\n0.250000 0.593244 0.021241 Se\n0.750000 0.406756 0.978759 Se\n0.250000 0.896505 0.048419 Se\n0.750000 0.103495 0.951581 Se\n0.250000 0.185220 0.087806 Se\n0.750000 0.814780 0.912194 Se\n0.750000 0.246402 0.235138 Se\n0.250000 0.753598 0.764862 Se\n0.750000 0.963301 0.182457 Se\n0.250000 0.036699 0.817543 Se\n0.250000 0.900755 0.550946 Se\n0.750000 0.099245 0.449054 Se\n0.250000 0.190209 0.585566 Se\n0.750000 0.809791 0.414434 Se\n0.750000 0.973471 0.680747 Se\n0.250000 0.026529 0.319253 Se\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Rb",
"Bi",
"Se"
],
"chemical_system": "Bi-Rb-Se",
"density": 6.4700183866011285,
"density_atomic": 0.031233059684940057,
"volume": 1472.7983893995586,
"volume_molar": 19.281302634924856,
"formula_full": "Rb4 Bi16 Se26",
"formula_reduced": "Rb2Bi8Se13",
"formula_anonymous": "A2B8C13",
"energy": -193.41525631,
"energy_per_atom": -4.204679485,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.14325631,
"band_gap": 0.5777000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0542933,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.805000Z",
"spacegroup": 11
},
{
"id": "mp-1103970",
"created_at": "2022-09-04T14:45:34.933486Z",
"structure_string": "Fe4 S4 O16 F4\n1.0\n0.000001 -7.240376 -0.000004\n6.421744 -0.000003 -3.663027\n0.029390 0.000004 7.433323\nFe S O F\n4 4 16 4\ndirect\n0.750005 0.750000 0.000004 Fe\n0.250001 0.750001 0.499996 Fe\n0.249997 0.250001 0.000001 Fe\n0.749999 0.250005 0.500005 Fe\n0.870211 0.500000 0.250000 S\n0.370211 0.000001 0.249999 S\n0.629789 0.999998 0.749998 S\n0.129789 0.500001 0.750001 S\n0.986151 0.337909 0.083412 O\n0.486153 0.837912 0.083413 O\n0.513848 0.162087 0.916586 O\n0.013849 0.662093 0.916592 O\n0.986152 0.662089 0.416589 O\n0.486152 0.162090 0.416588 O\n0.513847 0.837907 0.583409 O\n0.013847 0.337912 0.583413 O\n0.247636 0.903547 0.338362 O\n0.747636 0.403549 0.338367 O\n0.252363 0.596452 0.661634 O\n0.752364 0.096450 0.661633 O\n0.747635 0.596453 0.161636 O\n0.247636 0.096450 0.161631 O\n0.752363 0.903546 0.838364 O\n0.252365 0.403547 0.838364 O\n0.331871 0.500000 0.249999 F\n0.831874 0.000000 0.250000 F\n0.168128 0.000001 0.749998 F\n0.668128 0.500002 0.750003 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Fe",
"S",
"O",
"F"
],
"chemical_system": "F-Fe-O-S",
"density": 3.2771093509027494,
"density_atomic": 0.08083185730194443,
"volume": 346.3980778693112,
"volume_molar": 7.45020708543726,
"formula_full": "Fe4 S4 O16 F4",
"formula_reduced": "FeSO4F",
"formula_anonymous": "ABCD4",
"energy": -192.84086961,
"energy_per_atom": -6.887173914642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.97686961,
"band_gap": 2.0979,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.441000Z",
"spacegroup": 15
},
{
"id": "mp-1103498",
"created_at": "2022-09-04T14:45:34.942049Z",
"structure_string": "Pr4 Ga4 Co4\n1.0\n4.368779 0.000000 0.000000\n0.000000 7.110316 0.000000\n0.000000 0.000000 7.516850\nPr Ga Co\n4 4 4\ndirect\n0.250000 0.020935 0.811197 Pr\n0.250000 0.520935 0.688803 Pr\n0.750000 0.979065 0.188803 Pr\n0.750000 0.479065 0.311197 Pr\n0.250000 0.165631 0.422211 Ga\n0.250000 0.665631 0.077789 Ga\n0.750000 0.834369 0.577789 Ga\n0.750000 0.334369 0.922211 Ga\n0.250000 0.803612 0.396566 Co\n0.250000 0.303612 0.103434 Co\n0.750000 0.196388 0.603434 Co\n0.750000 0.696388 0.896566 Co\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Pr",
"Ga",
"Co"
],
"chemical_system": "Co-Ga-Pr",
"density": 7.6680664736821065,
"density_atomic": 0.05139210231718056,
"volume": 233.49891245815718,
"volume_molar": 11.718027651082833,
"formula_full": "Pr4 Ga4 Co4",
"formula_reduced": "PrGaCo",
"formula_anonymous": "ABC",
"energy": -63.97761702,
"energy_per_atom": -5.331468085,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.97761702,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0062795,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.476000Z",
"spacegroup": 62
},
{
"id": "mp-1186187",
"created_at": "2022-09-04T14:45:41.146939Z",
"structure_string": "Na1 Tl2 Sn1\n1.0\n0.000000 3.893784 3.893784\n3.893784 0.000000 3.893784\n3.893784 3.893784 0.000000\nNa Tl Sn\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Na\n0.750000 0.750000 0.750000 Tl\n0.250000 0.250000 0.250000 Tl\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"Tl",
"Sn"
],
"chemical_system": "Na-Sn-Tl",
"density": 7.741664101646877,
"density_atomic": 0.03387773971648639,
"volume": 118.07163150419464,
"volume_molar": 17.776099617027764,
"formula_full": "Na1 Tl2 Sn1",
"formula_reduced": "NaTl2Sn",
"formula_anonymous": "ABC2",
"energy": -10.36824995,
"energy_per_atom": -2.5920624875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.36824995,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0376565,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.359000Z",
"spacegroup": 225
},
{
"id": "mp-1245820",
"created_at": "2022-09-04T14:45:34.905721Z",
"structure_string": "Sr2 C14 N20\n1.0\n5.864664 0.000000 -0.017429\n0.000000 5.685324 0.000000\n-2.283569 0.000000 7.840853\nSr C N\n2 14 20\ndirect\n0.960711 0.120562 0.672270 Sr\n0.960711 0.879438 0.172270 Sr\n0.540073 0.974523 0.828167 C\n0.540073 0.025477 0.328167 C\n0.357851 0.029984 0.020236 C\n0.357851 0.970016 0.520236 C\n0.111155 0.388852 0.073342 C\n0.111155 0.611148 0.573342 C\n0.663052 0.366903 0.989327 C\n0.663052 0.633097 0.489327 C\n0.840888 0.631903 0.809618 C\n0.840888 0.368097 0.309618 C\n0.296716 0.623421 0.886114 C\n0.296716 0.376579 0.386114 C\n0.483547 0.376318 0.686177 C\n0.483547 0.623682 0.186177 C\n0.749268 0.845560 0.837616 N\n0.749268 0.154440 0.337616 N\n0.575505 0.126309 0.979817 N\n0.575505 0.873691 0.479817 N\n0.319072 0.874878 0.867011 N\n0.319072 0.125122 0.367011 N\n0.156291 0.169778 0.010128 N\n0.156291 0.830222 0.510128 N\n0.283385 0.503189 0.725947 N\n0.283385 0.496811 0.225947 N\n0.441736 0.117348 0.675372 N\n0.441736 0.882652 0.175372 N\n0.882319 0.403084 0.124054 N\n0.882319 0.596916 0.624054 N\n0.079828 0.592090 0.940718 N\n0.079828 0.407910 0.440718 N\n0.703971 0.411983 0.821702 N\n0.703971 0.588017 0.321702 N\n0.496932 0.540172 0.021682 N\n0.496932 0.459828 0.521682 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sr",
"C",
"N"
],
"chemical_system": "C-N-Sr",
"density": 3.96384370408391,
"density_atomic": 0.13782147382598134,
"volume": 261.2074809579745,
"volume_molar": 4.3695228274831726,
"formula_full": "Sr2 C14 N20",
"formula_reduced": "SrC7N10",
"formula_anonymous": "AB7C10",
"energy": -295.17184013,
"energy_per_atom": -8.199217781388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -287.95184013,
"band_gap": 3.818,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020684,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.168000Z",
"spacegroup": 7
},
{
"id": "mp-1097385",
"created_at": "2022-09-04T14:45:34.925594Z",
"structure_string": "Li2 Cu1 Pd1\n1.0\n-4.878084 5.159699 7.267841\n4.878084 -5.159699 7.267841\n4.878084 5.159699 -7.267841\nLi Cu Pd\n2 1 1\ndirect\n0.000000 0.250838 0.250838 Li\n0.000000 0.749162 0.749162 Li\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Cu",
"Pd"
],
"chemical_system": "Cu-Li-Pd",
"density": 0.41722368708015645,
"density_atomic": 0.005466645865870043,
"volume": 731.7101012475006,
"volume_molar": 110.16153063065751,
"formula_full": "Li2 Cu1 Pd1",
"formula_reduced": "Li2CuPd",
"formula_anonymous": "ABC2",
"energy": -8.02894399,
"energy_per_atom": -2.0072359975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.02894399,
"band_gap": 0.4872999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0000245,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.982000Z",
"spacegroup": 71
},
{
"id": "mp-866622",
"created_at": "2022-09-04T14:45:34.926096Z",
"structure_string": "Ca6 Sn8 S22\n1.0\n9.101388 0.000000 0.000000\n-2.860505 9.471321 0.000000\n-1.861357 -2.273917 10.001314\nCa Sn S\n6 8 22\ndirect\n0.686160 0.843408 0.971907 Ca\n0.313840 0.156592 0.028093 Ca\n0.126116 0.715510 0.873495 Ca\n0.873884 0.284490 0.126505 Ca\n0.693278 0.397612 0.518918 Ca\n0.306722 0.602388 0.481082 Ca\n0.165331 0.146068 0.360356 Sn\n0.834669 0.853932 0.639644 Sn\n0.076650 0.243615 0.728229 Sn\n0.923350 0.756385 0.271771 Sn\n0.572973 0.954364 0.342532 Sn\n0.427027 0.045636 0.657468 Sn\n0.411470 0.579917 0.153092 Sn\n0.588530 0.420083 0.846908 Sn\n0.427207 0.827648 0.091653 S\n0.572793 0.172352 0.908347 S\n0.051044 0.936473 0.054726 S\n0.948956 0.063527 0.945274 S\n0.793593 0.642884 0.750259 S\n0.206407 0.357116 0.249741 S\n0.305698 0.885737 0.412574 S\n0.694302 0.114263 0.587426 S\n0.469941 0.166729 0.293989 S\n0.530059 0.833271 0.706011 S\n0.063798 0.579439 0.087139 S\n0.936202 0.420561 0.912861 S\n0.392444 0.653216 0.762783 S\n0.607556 0.346784 0.237217 S\n0.683814 0.600024 0.081283 S\n0.316186 0.399976 0.918717 S\n0.816792 0.024062 0.252190 S\n0.183208 0.975938 0.747810 S\n0.378539 0.281579 0.602886 S\n0.621461 0.718421 0.397114 S\n0.008014 0.606791 0.489705 S\n0.991986 0.393209 0.510295 S\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 3.6510309086368458,
"density_atomic": 0.0417568042099413,
"volume": 862.1349425833038,
"volume_molar": 14.421938828753259,
"formula_full": "Ca6 Sn8 S22",
"formula_reduced": "Ca3Sn4S11",
"formula_anonymous": "A3B4C11",
"energy": -174.00775585,
"energy_per_atom": -4.833548773611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.94175585,
"band_gap": 0.0049999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001895,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.459000Z",
"spacegroup": 2
},
{
"id": "mp-2753",
"created_at": "2022-09-04T14:45:34.932241Z",
"structure_string": "Tl16 S12\n1.0\n13.128707 0.000000 0.000000\n0.000000 8.139267 0.000000\n0.000000 1.926385 8.133533\nTl S\n16 12\ndirect\n0.776041 0.459920 0.707128 Tl\n0.276041 0.040080 0.292872 Tl\n0.223959 0.540080 0.292872 Tl\n0.723959 0.959920 0.707128 Tl\n0.790029 0.584503 0.197312 Tl\n0.290029 0.915497 0.802688 Tl\n0.209971 0.415497 0.802688 Tl\n0.709971 0.084503 0.197312 Tl\n0.534141 0.723503 0.087345 Tl\n0.034141 0.776497 0.912655 Tl\n0.465859 0.276497 0.912655 Tl\n0.965859 0.223503 0.087345 Tl\n0.498131 0.270840 0.471151 Tl\n0.998131 0.229160 0.528849 Tl\n0.501869 0.729160 0.528849 Tl\n0.001869 0.770840 0.471151 Tl\n0.834380 0.915749 0.961310 S\n0.334380 0.584251 0.038690 S\n0.165620 0.084251 0.038690 S\n0.665620 0.415749 0.961310 S\n0.747064 0.755910 0.508315 S\n0.247064 0.744090 0.491685 S\n0.252936 0.244090 0.491685 S\n0.752936 0.255910 0.508315 S\n0.972241 0.457173 0.759175 S\n0.472241 0.042827 0.240825 S\n0.027759 0.542827 0.240825 S\n0.527759 0.957173 0.759175 S\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Tl",
"S"
],
"chemical_system": "S-Tl",
"density": 6.982961264355574,
"density_atomic": 0.03221599483202606,
"volume": 869.1334893114982,
"volume_molar": 18.693015042370707,
"formula_full": "Tl16 S12",
"formula_reduced": "Tl4S3",
"formula_anonymous": "A3B4",
"energy": -101.43372044,
"energy_per_atom": -3.622632872857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.39772044,
"band_gap": 0.8279000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018841,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:11.175000Z",
"spacegroup": 14
},
{
"id": "mp-1191971",
"created_at": "2022-09-04T14:45:34.942246Z",
"structure_string": "Fe1 Re2 H8 O12\n1.0\n6.565645 0.076870 2.518952\n1.387712 6.226824 3.294049\n0.286282 0.128513 7.564369\nFe Re H O\n1 2 8 12\ndirect\n0.500000 0.000000 0.000000 Fe\n0.924411 0.664370 0.701872 Re\n0.075589 0.335630 0.298128 Re\n0.754346 0.186676 0.039151 H\n0.245654 0.813324 0.960849 H\n0.762826 0.946894 0.221451 H\n0.237174 0.053106 0.778549 H\n0.605946 0.572370 0.274514 H\n0.394054 0.427630 0.725486 H\n0.377652 0.683577 0.377165 H\n0.622348 0.316423 0.622834 H\n0.199977 0.647009 0.625535 O\n0.800023 0.352991 0.374465 O\n0.843637 0.730100 0.484471 O\n0.156363 0.269900 0.515529 O\n0.864304 0.416941 0.898855 O\n0.135696 0.583059 0.101145 O\n0.794347 0.869207 0.799027 O\n0.205653 0.130793 0.200973 O\n0.687765 0.058674 0.117761 O\n0.312235 0.941326 0.882239 O\n0.483826 0.691958 0.242355 O\n0.516174 0.308042 0.757645 O\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Fe",
"Re",
"H",
"O"
],
"chemical_system": "Fe-H-O-Re",
"density": 3.4582105958724987,
"density_atomic": 0.07623467033162369,
"volume": 301.6999994877545,
"volume_molar": 7.899477670466023,
"formula_full": "Fe1 Re2 H8 O12",
"formula_reduced": "FeRe2(H2O3)4",
"formula_anonymous": "AB2C8D12",
"energy": -158.14775292,
"energy_per_atom": -6.8759892573913035,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.64775292,
"band_gap": 2.6838,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999014,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.290000Z",
"spacegroup": 2
}
]
}