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_theoretical&page=19",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=17",
"results": [
{
"id": "mp-756267",
"created_at": "2022-09-04T14:44:56.511591Z",
"structure_string": "Li5 Nb2 Fe5 O12\n1.0\n4.540729 2.570244 0.000000\n-4.540729 2.570244 0.000000\n0.000000 1.937214 9.905016\nLi Nb Fe O\n5 2 5 12\ndirect\n0.167018 0.316135 0.744238 Li\n0.315637 0.176081 0.258398 Li\n0.683865 0.832982 0.255762 Li\n0.823919 0.684363 0.741602 Li\n0.923670 0.076330 0.500000 Li\n0.249901 0.750099 0.500000 Nb\n0.735662 0.264338 0.000000 Nb\n0.087577 0.912423 0.000000 Fe\n0.996256 0.499525 0.264751 Fe\n0.500475 0.003744 0.735249 Fe\n0.442676 0.557324 0.000000 Fe\n0.590512 0.409488 0.500000 Fe\n0.974565 0.804386 0.377347 O\n0.195614 0.025435 0.622653 O\n0.121587 0.618192 0.878476 O\n0.381808 0.878413 0.121524 O\n0.290318 0.467006 0.378936 O\n0.532994 0.709682 0.621064 O\n0.478563 0.295805 0.861163 O\n0.704195 0.521437 0.138837 O\n0.619208 0.112132 0.378870 O\n0.887868 0.380792 0.621130 O\n0.785655 0.967738 0.882982 O\n0.032262 0.214345 0.117018 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Nb",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Nb-O",
"density": 4.968257368206478,
"density_atomic": 0.10380687746139099,
"volume": 231.19855434363055,
"volume_molar": 5.801292657357719,
"formula_full": "Li5 Nb2 Fe5 O12",
"formula_reduced": "Li5Nb2Fe5O12",
"formula_anonymous": "A2B5C5D12",
"energy": -181.91185413,
"energy_per_atom": -7.5796605887499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.38785413,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.000181,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.442000Z",
"spacegroup": 5
},
{
"id": "mp-1185837",
"created_at": "2022-09-04T14:44:57.074402Z",
"structure_string": "Mg5 Sc1\n1.0\n5.556228 -2.751060 0.000000\n5.556228 2.751060 0.000000\n4.194094 0.000000 4.566134\nMg Sc\n5 1\ndirect\n0.337939 0.000000 0.662061 Mg\n0.662061 0.337939 0.000000 Mg\n0.000000 0.662061 0.337939 Mg\n0.164762 0.164762 0.164762 Mg\n0.835238 0.835238 0.835238 Mg\n0.500000 0.500000 0.500000 Sc\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Sc"
],
"chemical_system": "Mg-Sc",
"density": 1.9804084681275178,
"density_atomic": 0.04298258011037815,
"volume": 139.591434124991,
"volume_molar": 14.010654419849388,
"formula_full": "Mg5 Sc1",
"formula_reduced": "Mg5Sc",
"formula_anonymous": "AB5",
"energy": -14.19125536,
"energy_per_atom": -2.3652092266666664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.19125536,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0344539,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.347000Z",
"spacegroup": 155
},
{
"id": "mp-1096363",
"created_at": "2022-09-04T14:44:57.114332Z",
"structure_string": "Sc2 Ag1 Pt1\n1.0\n-5.179242 5.871464 8.261217\n5.179242 -5.871464 8.261217\n5.179242 5.871464 -8.261217\nSc Ag Pt\n2 1 1\ndirect\n0.000000 0.273469 0.273469 Sc\n0.000000 0.726531 0.726531 Sc\n0.000000 0.000000 0.000000 Ag\n0.000000 0.500000 0.500000 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sc",
"Ag",
"Pt"
],
"chemical_system": "Ag-Pt-Sc",
"density": 0.6491943484963494,
"density_atomic": 0.003980552567564766,
"volume": 1004.8856112575174,
"volume_molar": 151.28906496728527,
"formula_full": "Sc2 Ag1 Pt1",
"formula_reduced": "Sc2AgPt",
"formula_anonymous": "ABC2",
"energy": -15.04017892,
"energy_per_atom": -3.76004473,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.04017892,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0382633,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.770000Z",
"spacegroup": 71
},
{
"id": "mp-1224066",
"created_at": "2022-09-04T14:44:57.126583Z",
"structure_string": "Ho1 Mn6 Al6\n1.0\n-2.466854 4.303589 4.408394\n2.466854 -4.303589 4.408394\n2.466854 4.303589 -4.408394\nHo Mn Al\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.235559 0.500000 0.735559 Mn\n0.764441 0.500000 0.264441 Mn\n0.346326 0.346326 0.000000 Al\n0.653674 0.653674 0.000000 Al\n0.661354 0.000000 0.661354 Al\n0.338646 0.000000 0.338646 Al\n0.802883 0.302883 0.500000 Al\n0.197117 0.697117 0.500000 Al\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ho",
"Mn",
"Al"
],
"chemical_system": "Al-Ho-Mn",
"density": 5.822837624281352,
"density_atomic": 0.0694430397217326,
"volume": 187.20378675951847,
"volume_molar": 8.67205811285265,
"formula_full": "Ho1 Mn6 Al6",
"formula_reduced": "Ho(MnAl)6",
"formula_anonymous": "AB6C6",
"energy": -85.23684601,
"energy_per_atom": -6.556680462307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.23684601,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.1019523,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.748000Z",
"spacegroup": 71
},
{
"id": "mp-1211289",
"created_at": "2022-09-04T14:44:56.661884Z",
"structure_string": "Li2 B6 H6\n1.0\n0.000000 3.997731 3.997731\n3.997731 0.000000 3.997731\n3.997731 3.997731 0.000000\nLi B H\n2 6 6\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.847108 0.152892 0.152892 B\n0.152892 0.847108 0.847108 B\n0.152892 0.847108 0.152892 B\n0.847108 0.152892 0.847108 B\n0.152892 0.152892 0.847108 B\n0.847108 0.847108 0.152892 B\n0.698397 0.301603 0.301603 H\n0.301603 0.698397 0.698397 H\n0.301603 0.698397 0.301603 H\n0.698397 0.301603 0.698397 H\n0.301603 0.301603 0.698397 H\n0.698397 0.698397 0.301603 H\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"B",
"H"
],
"chemical_system": "B-H-Li",
"density": 1.1019247063733346,
"density_atomic": 0.1095613402693014,
"volume": 127.78229953730073,
"volume_molar": 5.49659281750077,
"formula_full": "Li2 B6 H6",
"formula_reduced": "Li(BH)3",
"formula_anonymous": "AB3C3",
"energy": -67.88987962,
"energy_per_atom": -4.849277115714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.81587962,
"band_gap": 4.7883,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.65e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.073000Z",
"spacegroup": 225
},
{
"id": "mp-1262001",
"created_at": "2022-09-04T14:44:57.277712Z",
"structure_string": "Al4 Mo4 O14\n1.0\n6.785439 -0.234842 3.384542\n2.064166 5.038915 3.411169\n-0.275501 -0.211225 7.241189\nAl Mo O\n4 4 14\ndirect\n0.418601 0.969961 0.553778 Al\n0.916487 0.539259 0.497904 Al\n0.598275 0.363691 0.138241 Al\n0.495307 0.532395 0.492506 Al\n0.058650 0.493698 0.977044 Mo\n0.528625 0.018922 0.923823 Mo\n0.978769 0.012330 0.494315 Mo\n0.026937 0.978225 0.980203 Mo\n0.637737 0.668236 0.544354 O\n0.433140 0.276244 0.391699 O\n0.355318 0.952908 0.827303 O\n0.928875 0.671350 0.732345 O\n0.881114 0.283696 0.067233 O\n0.994496 0.818603 0.333530 O\n0.344141 0.385031 0.786405 O\n0.290807 0.864525 0.469798 O\n0.968827 0.403358 0.295271 O\n0.557618 0.658658 0.167912 O\n0.012326 0.193899 0.666326 O\n0.678085 0.106998 0.036672 O\n0.680102 0.183650 0.603761 O\n0.215767 0.624362 0.019576 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Al",
"Mo",
"O"
],
"chemical_system": "Al-Mo-O",
"density": 4.580887168132784,
"density_atomic": 0.08480191507787764,
"volume": 259.4281034785164,
"volume_molar": 7.10142071021578,
"formula_full": "Al4 Mo4 O14",
"formula_reduced": "Al2Mo2O7",
"formula_anonymous": "A2B2C7",
"energy": -178.81888866999998,
"energy_per_atom": -8.128131303181817,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.39288867,
"band_gap": 0.5063000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9991973,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.180000Z",
"spacegroup": 1
},
{
"id": "mp-685168",
"created_at": "2022-09-04T14:44:57.022417Z",
"structure_string": "Be16 F32\n1.0\n-6.930184 0.000000 0.000000\n3.360353 6.329918 0.000000\n0.019504 -0.008543 -12.621587\nBe F\n16 32\ndirect\n0.049311 0.891171 0.892619 Be\n0.492076 0.152927 0.834610 Be\n0.943653 0.433483 0.892984 Be\n0.412633 0.514392 0.897803 Be\n0.086287 0.482738 0.602508 Be\n0.554890 0.567171 0.606314 Be\n0.007337 0.843567 0.666502 Be\n0.451516 0.107880 0.607911 Be\n0.584299 0.984853 0.398491 Be\n0.054969 0.064541 0.392515 Be\n0.506458 0.346177 0.333191 Be\n0.950421 0.605584 0.393170 Be\n0.550620 0.396041 0.107282 Be\n0.995997 0.660875 0.167718 Be\n0.446780 0.935238 0.107159 Be\n0.914959 0.016555 0.100854 Be\n0.306311 0.983674 0.904520 F\n0.944301 0.640627 0.900583 F\n0.726528 0.237354 0.889192 F\n0.148393 0.420936 0.890561 F\n0.495483 0.063022 0.723259 F\n0.534063 0.731775 0.860587 F\n0.542601 0.027113 0.518778 F\n0.455325 0.351286 0.825318 F\n0.039794 0.642470 0.675814 F\n0.959982 0.973012 0.981784 F\n0.972358 0.265144 0.640033 F\n0.007536 0.936719 0.777086 F\n0.351986 0.582163 0.606887 F\n0.773366 0.761622 0.611666 F\n0.551396 0.357629 0.599177 F\n0.849873 0.076131 0.390789 F\n0.194168 0.011051 0.596112 F\n0.461814 0.766444 0.362478 F\n0.272092 0.261670 0.388444 F\n0.693285 0.513424 0.403503 F\n0.540834 0.145855 0.324062 F\n0.053698 0.856417 0.401410 F\n0.507438 0.440373 0.222830 F\n0.459428 0.475177 0.017503 F\n0.991415 0.561501 0.277345 F\n0.452490 0.144748 0.097752 F\n0.961569 0.860937 0.176769 F\n0.807364 0.496359 0.097613 F\n0.035422 0.520330 0.482958 F\n0.228433 0.741224 0.111575 F\n0.029940 0.235148 0.135424 F\n0.649105 0.915470 0.106555 F\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Be",
"F"
],
"chemical_system": "Be-F",
"density": 2.255761452363549,
"density_atomic": 0.0866930779889523,
"volume": 553.6774228516475,
"volume_molar": 6.946507033430545,
"formula_full": "Be16 F32",
"formula_reduced": "BeF2",
"formula_anonymous": "AB2",
"energy": -286.01427396,
"energy_per_atom": -5.9586307075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.23027396,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0029444,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.151000Z",
"spacegroup": 4
},
{
"id": "mp-998297",
"created_at": "2022-09-04T14:44:56.185347Z",
"structure_string": "Cs1 Sr1 Br3\n1.0\n4.270706 4.273152 0.000000\n-4.270706 4.273152 0.000000\n0.000000 0.001765 6.033992\nCs Sr Br\n1 1 3\ndirect\n0.995612 0.995612 0.996817 Cs\n0.495057 0.495057 0.484340 Sr\n0.495410 0.996498 0.485573 Br\n0.508003 0.508003 0.984434 Br\n0.996498 0.495410 0.485573 Br\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Cs",
"Sr",
"Br"
],
"chemical_system": "Br-Cs-Sr",
"density": 3.4701505104726746,
"density_atomic": 0.022703209781605036,
"volume": 220.23317619393103,
"volume_molar": 26.525503741234672,
"formula_full": "Cs1 Sr1 Br3",
"formula_reduced": "CsSrBr3",
"formula_anonymous": "ABC3",
"energy": -19.15157323,
"energy_per_atom": -3.830314646,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.54957323,
"band_gap": 4.1683,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001676,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.852000Z",
"spacegroup": 8
},
{
"id": "mp-756347",
"created_at": "2022-09-04T14:44:57.033231Z",
"structure_string": "Y4 Pt4 O14\n1.0\n0.000000 5.150637 5.150637\n5.150637 0.000000 5.150637\n5.150637 5.150637 0.000000\nY Pt O\n4 4 14\ndirect\n0.125000 0.625000 0.125000 Y\n0.125000 0.125000 0.625000 Y\n0.625000 0.125000 0.125000 Y\n0.125000 0.125000 0.125000 Y\n0.625000 0.625000 0.625000 Pt\n0.125000 0.625000 0.625000 Pt\n0.625000 0.625000 0.125000 Pt\n0.625000 0.125000 0.625000 Pt\n0.284123 0.715877 0.715877 O\n0.534123 0.965877 0.965877 O\n0.715877 0.715877 0.284123 O\n0.284123 0.284123 0.715877 O\n0.000000 0.000000 0.000000 O\n0.284123 0.715877 0.284123 O\n0.715877 0.284123 0.715877 O\n0.965877 0.534123 0.965877 O\n0.534123 0.534123 0.965877 O\n0.965877 0.965877 0.534123 O\n0.250000 0.250000 0.250000 O\n0.534123 0.965877 0.534123 O\n0.715877 0.284123 0.284123 O\n0.965877 0.534123 0.534123 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Y",
"Pt",
"O"
],
"chemical_system": "O-Pt-Y",
"density": 8.263414399152575,
"density_atomic": 0.080502590396,
"volume": 273.283131533779,
"volume_molar": 7.480679479227326,
"formula_full": "Y4 Pt4 O14",
"formula_reduced": "Y2Pt2O7",
"formula_anonymous": "A2B2C7",
"energy": -173.11286889,
"energy_per_atom": -7.868766767727272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.49486889,
"band_gap": 1.2205,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.732000Z",
"spacegroup": 227
},
{
"id": "mp-762649",
"created_at": "2022-09-04T14:44:57.038390Z",
"structure_string": "Na3 Li1 Mn5 O9\n1.0\n5.341104 0.000000 0.000000\n-2.587435 4.684178 0.000000\n-2.655900 -1.473977 7.912902\nNa Li Mn O\n3 1 5 9\ndirect\n0.298071 0.151378 0.478702 Na\n0.642632 0.821420 0.481712 Na\n0.967393 0.474354 0.479822 Na\n0.771361 0.051084 0.169480 Li\n0.447001 0.396235 0.154053 Mn\n0.109173 0.734144 0.153703 Mn\n0.198978 0.930441 0.819494 Mn\n0.528112 0.602426 0.820143 Mn\n0.867645 0.269989 0.823679 Mn\n0.674774 0.394470 0.993228 O\n0.322958 0.678446 0.962930 O\n0.830690 0.736863 0.284059 O\n0.494072 0.073441 0.284093 O\n0.198657 0.448214 0.267108 O\n0.431273 0.876583 0.693547 O\n0.748617 0.555413 0.687791 O\n0.109882 0.197467 0.687867 O\n0.049934 0.017880 0.993181 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Na",
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-Na-O",
"density": 4.148572881989059,
"density_atomic": 0.0909226936475148,
"volume": 197.9703776681059,
"volume_molar": 6.623363781264968,
"formula_full": "Na3 Li1 Mn5 O9",
"formula_reduced": "Na3LiMn5O9",
"formula_anonymous": "AB3C5D9",
"energy": -132.21333493,
"energy_per_atom": -7.345185273888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.69033493,
"band_gap": 0.2566000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.0014266,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.778000Z",
"spacegroup": 1
},
{
"id": "mp-760948",
"created_at": "2022-09-04T14:44:57.045940Z",
"structure_string": "Li4 Ti3 Mn2 Nb3 O16\n1.0\n3.013772 5.294655 0.000000\n-3.013772 5.294655 0.000000\n0.000000 0.064494 10.129730\nLi Ti Mn Nb O\n4 3 2 3 16\ndirect\n0.666663 0.666663 0.895811 Li\n0.006982 0.006982 0.996567 Li\n0.004793 0.004793 0.497319 Li\n0.331549 0.331549 0.388364 Li\n0.831091 0.337030 0.216014 Ti\n0.337030 0.831091 0.216014 Ti\n0.164270 0.164270 0.721606 Ti\n0.672452 0.672452 0.495395 Mn\n0.333002 0.333002 0.000573 Mn\n0.831270 0.831270 0.214959 Nb\n0.645567 0.188327 0.710954 Nb\n0.188327 0.645567 0.710954 Nb\n0.840279 0.315091 0.606663 O\n0.518205 0.518205 0.323393 O\n0.665869 0.665869 0.105986 O\n0.002330 0.002330 0.316226 O\n0.003874 0.003874 0.815277 O\n0.315091 0.840279 0.606663 O\n0.968624 0.511839 0.327532 O\n0.511839 0.968624 0.327532 O\n0.154891 0.154891 0.109740 O\n0.847097 0.847097 0.598867 O\n0.479625 0.032278 0.825036 O\n0.032278 0.479625 0.825036 O\n0.314636 0.314636 0.596266 O\n0.691606 0.157486 0.105619 O\n0.484705 0.484705 0.847824 O\n0.157486 0.691606 0.105619 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Mn",
"Nb",
"O"
],
"chemical_system": "Li-Mn-Nb-O-Ti",
"density": 4.1911871485113945,
"density_atomic": 0.08661280537521109,
"volume": 323.2778326334377,
"volume_molar": 6.952945045379584,
"formula_full": "Li4 Ti3 Mn2 Nb3 O16",
"formula_reduced": "Li4Ti3Mn2Nb3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -238.76109685,
"energy_per_atom": -8.527182030357142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -224.43309685,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.4332068,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.990000Z",
"spacegroup": 8
},
{
"id": "mp-778123",
"created_at": "2022-09-04T14:44:57.486715Z",
"structure_string": "Li4 Mn6 P8 H8 O32\n1.0\n8.248561 0.000000 0.000000\n0.000000 8.903959 0.000000\n0.000000 1.515363 9.100769\nLi Mn P H O\n4 6 8 8 32\ndirect\n0.330408 0.016485 0.027977 Li\n0.169592 0.016485 0.527977 Li\n0.830408 0.983515 0.472023 Li\n0.669592 0.983515 0.972023 Li\n0.500000 0.500000 0.000000 Mn\n0.139079 0.651126 0.005278 Mn\n0.639079 0.348874 0.494722 Mn\n0.000000 0.500000 0.500000 Mn\n0.360921 0.651126 0.505278 Mn\n0.860921 0.348874 0.994722 Mn\n0.565520 0.175090 0.227145 P\n0.803309 0.617426 0.204476 P\n0.303309 0.382574 0.295524 P\n0.065520 0.824910 0.272855 P\n0.934480 0.175090 0.727145 P\n0.696691 0.617426 0.704476 P\n0.196691 0.382574 0.795524 P\n0.434480 0.824910 0.772855 P\n0.999893 0.110704 0.217201 H\n0.040960 0.276146 0.234021 H\n0.540960 0.723854 0.265979 H\n0.499893 0.889296 0.282799 H\n0.500107 0.110704 0.717201 H\n0.459040 0.276146 0.734021 H\n0.959040 0.723854 0.765979 H\n0.000107 0.889296 0.782799 H\n0.633796 0.313941 0.123351 O\n0.002764 0.214493 0.159024 O\n0.926028 0.547998 0.110251 O\n0.539413 0.040205 0.144699 O\n0.290805 0.480340 0.142159 O\n0.640492 0.658089 0.130007 O\n0.161869 0.860734 0.128866 O\n0.380332 0.217612 0.271161 O\n0.880332 0.782388 0.228839 O\n0.661869 0.139266 0.371134 O\n0.140492 0.341911 0.369993 O\n0.790805 0.519660 0.357841 O\n0.039413 0.959795 0.355301 O\n0.426028 0.452002 0.389749 O\n0.502764 0.785507 0.340976 O\n0.133796 0.686059 0.376649 O\n0.866204 0.313941 0.623351 O\n0.497236 0.214493 0.659024 O\n0.573972 0.547998 0.610251 O\n0.960587 0.040205 0.644699 O\n0.209195 0.480340 0.642159 O\n0.859508 0.658089 0.630007 O\n0.338131 0.860734 0.628866 O\n0.119668 0.217612 0.771161 O\n0.619668 0.782388 0.728839 O\n0.838131 0.139266 0.871134 O\n0.359508 0.341911 0.869993 O\n0.709195 0.519660 0.857841 O\n0.460587 0.959795 0.855301 O\n0.073972 0.452002 0.889749 O\n0.997236 0.785507 0.840976 O\n0.366204 0.686059 0.876649 O\n",
"nsites": 58,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P",
"density": 2.795436862842482,
"density_atomic": 0.08677378881625436,
"volume": 668.4046045611358,
"volume_molar": 6.940045884998789,
"formula_full": "Li4 Mn6 P8 H8 O32",
"formula_reduced": "Li2Mn3P4(HO4)4",
"formula_anonymous": "A2B3C4D4E16",
"energy": -426.32134647,
"energy_per_atom": -7.350368042586206,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -394.32934647,
"band_gap": 3.6289,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.0001959,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.827000Z",
"spacegroup": 14
}
]
}