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=-energy_above_hull&page=10371",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=10369",
"results": [
{
"id": "mp-1207478",
"created_at": "2022-09-04T14:47:18.959036Z",
"structure_string": "Zr2 Cl8 O32\n1.0\n4.144648 6.840847 0.000000\n-4.144648 6.840847 0.000000\n0.000000 4.689225 13.090771\nZr Cl O\n2 8 32\ndirect\n0.466562 0.416814 0.172987 Zr\n0.416814 0.466562 0.672987 Zr\n0.649696 0.111329 0.333836 Cl\n0.111329 0.649696 0.833836 Cl\n0.761093 0.241171 0.011216 Cl\n0.241171 0.761093 0.511216 Cl\n0.428269 0.806052 0.081353 Cl\n0.806052 0.428269 0.581353 Cl\n0.070793 0.470861 0.243257 Cl\n0.470861 0.070793 0.743257 Cl\n0.554625 0.111064 0.252266 O\n0.111064 0.554625 0.752266 O\n0.196140 0.525987 0.283314 O\n0.525987 0.196140 0.783314 O\n0.882420 0.043985 0.036310 O\n0.043985 0.882420 0.536310 O\n0.546495 0.073502 0.433181 O\n0.073502 0.546495 0.933181 O\n0.847674 0.986376 0.318271 O\n0.986376 0.847674 0.818271 O\n0.369586 0.675132 0.049482 O\n0.675132 0.369586 0.549482 O\n0.329043 0.801196 0.408380 O\n0.801196 0.329043 0.908380 O\n0.220140 0.373952 0.156453 O\n0.373952 0.220140 0.656453 O\n0.619603 0.322225 0.305619 O\n0.322225 0.619603 0.805619 O\n0.493170 0.678487 0.181562 O\n0.678487 0.493170 0.681562 O\n0.012515 0.336563 0.319137 O\n0.336563 0.012515 0.819137 O\n0.352529 0.761315 0.584755 O\n0.761315 0.352529 0.084755 O\n0.638213 0.919846 0.703980 O\n0.919846 0.638213 0.203980 O\n0.585956 0.830503 0.009111 O\n0.830503 0.585956 0.509111 O\n0.267839 0.979265 0.100488 O\n0.979265 0.267839 0.600488 O\n0.550058 0.272357 0.041041 O\n0.272357 0.550058 0.541041 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Zr",
"Cl",
"O"
],
"chemical_system": "Cl-O-Zr",
"density": 2.187855561493796,
"density_atomic": 0.05657916573149652,
"volume": 742.3227164450645,
"volume_molar": 10.643742589947012,
"formula_full": "Zr2 Cl8 O32",
"formula_reduced": "Zr(ClO4)4",
"formula_anonymous": "AB4C16",
"energy": -225.40796692,
"energy_per_atom": -5.366856355238095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -203.42396692,
"band_gap": 4.457599999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.32e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.382000Z",
"spacegroup": 9
},
{
"id": "mp-1185528",
"created_at": "2022-09-04T14:47:19.020887Z",
"structure_string": "La6 Eu2\n1.0\n3.778062 -6.543795 0.000000\n3.778062 6.543795 0.000000\n0.000000 0.000000 5.976904\nLa Eu\n6 2\ndirect\n0.163730 0.327460 0.250000 La\n0.672540 0.836270 0.250000 La\n0.163730 0.836270 0.250000 La\n0.836270 0.672540 0.750000 La\n0.327460 0.163730 0.750000 La\n0.836270 0.163730 0.750000 La\n0.333333 0.666667 0.750000 Eu\n0.666667 0.333333 0.250000 Eu\n",
"nsites": 8,
"nelements": 2,
"elements": [
"La",
"Eu"
],
"chemical_system": "Eu-La",
"density": 6.39061006083301,
"density_atomic": 0.027069793624090694,
"volume": 295.5323602053774,
"volume_molar": 22.24671840364757,
"formula_full": "La6 Eu2",
"formula_reduced": "La3Eu",
"formula_anonymous": "AB3",
"energy": -49.51721977,
"energy_per_atom": -6.18965247125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.51721977,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.119339,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.242000Z",
"spacegroup": 194
},
{
"id": "mp-768693",
"created_at": "2022-09-04T14:47:18.960072Z",
"structure_string": "Li4 Mn4 P4 C4 O28\n1.0\n6.236605 0.000000 0.000000\n0.000000 9.412832 0.000000\n0.000000 4.833573 8.954425\nLi Mn P C O\n4 4 4 4 28\ndirect\n0.032963 0.261939 0.743982 Li\n0.467037 0.261939 0.243982 Li\n0.532963 0.738061 0.756018 Li\n0.967037 0.738061 0.256018 Li\n0.746062 0.327495 0.938349 Mn\n0.753938 0.327495 0.438349 Mn\n0.246062 0.672505 0.561651 Mn\n0.253938 0.672505 0.061651 Mn\n0.254198 0.425178 0.926172 P\n0.245802 0.425178 0.426172 P\n0.754198 0.574822 0.573828 P\n0.745802 0.574822 0.073828 P\n0.746391 0.047221 0.621767 C\n0.753609 0.047221 0.121767 C\n0.246391 0.952779 0.878233 C\n0.253609 0.952779 0.378233 C\n0.761208 0.101841 0.976081 O\n0.738792 0.101841 0.476081 O\n0.236517 0.095651 0.782107 O\n0.763968 0.170393 0.651179 O\n0.263483 0.095651 0.282107 O\n0.736032 0.170393 0.151179 O\n0.056872 0.323900 0.930925 O\n0.442543 0.311687 0.941636 O\n0.057457 0.311687 0.441636 O\n0.443128 0.323900 0.430925 O\n0.767306 0.414128 0.720770 O\n0.238209 0.465055 0.558398 O\n0.732694 0.414128 0.220770 O\n0.261791 0.465055 0.058398 O\n0.738209 0.534945 0.941602 O\n0.267306 0.585872 0.779230 O\n0.761791 0.534945 0.441602 O\n0.232694 0.585872 0.279230 O\n0.942543 0.688313 0.558364 O\n0.556872 0.676100 0.569075 O\n0.557457 0.688313 0.058364 O\n0.943128 0.676100 0.069075 O\n0.263968 0.829607 0.848821 O\n0.736517 0.904349 0.717893 O\n0.236032 0.829607 0.348821 O\n0.763483 0.904349 0.217893 O\n0.261208 0.898159 0.523919 O\n0.238792 0.898159 0.023919 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.7401914385610233,
"density_atomic": 0.0837040414127601,
"volume": 525.6615959918574,
"volume_molar": 7.19456391633913,
"formula_full": "Li4 Mn4 P4 C4 O28",
"formula_reduced": "LiMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -337.27572173000004,
"energy_per_atom": -7.6653573120454555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.36772173,
"band_gap": 0.7426,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0020184,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.727000Z",
"spacegroup": 14
},
{
"id": "mp-1247654",
"created_at": "2022-09-04T14:47:18.965890Z",
"structure_string": "Sr1 Ca7 Ti2 Mn6 O24\n1.0\n7.695562 0.000000 0.000000\n0.000000 7.657284 0.001777\n0.000000 0.001777 7.657284\nSr Ca Ti Mn O\n1 7 2 6 24\ndirect\n0.250000 0.252770 0.252770 Sr\n0.250000 0.253415 0.746765 Ca\n0.250000 0.746765 0.253415 Ca\n0.250000 0.746538 0.746538 Ca\n0.750000 0.253387 0.253387 Ca\n0.750000 0.253356 0.746521 Ca\n0.750000 0.746521 0.253356 Ca\n0.750000 0.746590 0.746590 Ca\n0.999240 0.999077 0.999077 Ti\n0.500760 0.999077 0.999077 Ti\n0.999405 0.999363 0.500443 Mn\n0.999405 0.500443 0.999363 Mn\n0.999427 0.500467 0.500467 Mn\n0.500595 0.999363 0.500443 Mn\n0.500595 0.500443 0.999363 Mn\n0.500573 0.500467 0.500467 Mn\n0.997927 0.997966 0.253729 O\n0.999552 0.999546 0.746226 O\n0.997250 0.502746 0.250147 O\n0.999681 0.500313 0.749842 O\n0.502073 0.997966 0.253729 O\n0.500448 0.999546 0.746226 O\n0.502750 0.502746 0.250147 O\n0.500319 0.500313 0.749842 O\n0.250000 0.998260 0.998260 O\n0.250000 0.997164 0.503001 O\n0.250000 0.503001 0.997164 O\n0.250000 0.502796 0.502796 O\n0.750000 0.999508 0.999508 O\n0.750000 0.999737 0.500132 O\n0.750000 0.500132 0.999737 O\n0.750000 0.500328 0.500328 O\n0.997927 0.253729 0.997966 O\n0.997250 0.250147 0.502746 O\n0.999552 0.746226 0.999546 O\n0.999681 0.749842 0.500313 O\n0.502073 0.253729 0.997966 O\n0.502750 0.250147 0.502746 O\n0.500448 0.746226 0.999546 O\n0.500319 0.749842 0.500313 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.333365297015199,
"density_atomic": 0.08864824935656342,
"volume": 451.2215445914888,
"volume_molar": 6.793299138686407,
"formula_full": "Sr1 Ca7 Ti2 Mn6 O24",
"formula_reduced": "SrCa7Ti2Mn6O24",
"formula_anonymous": "AB2C6D7E24",
"energy": -313.25688008,
"energy_per_atom": -7.831422001999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -286.76088008,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.2868792,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.243000Z",
"spacegroup": 38
},
{
"id": "mp-17922",
"created_at": "2022-09-04T14:47:18.965894Z",
"structure_string": "Ca8 P8 O28\n1.0\n8.531097 0.000000 0.000000\n0.000000 5.442179 0.000000\n0.000000 4.984165 12.920959\nCa P O\n8 8 28\ndirect\n0.387280 0.836638 0.409973 Ca\n0.887280 0.163362 0.090027 Ca\n0.612720 0.163362 0.590027 Ca\n0.112720 0.836638 0.909973 Ca\n0.182570 0.501767 0.242821 Ca\n0.682570 0.498233 0.257179 Ca\n0.817430 0.498233 0.757179 Ca\n0.317430 0.501767 0.742821 Ca\n0.513675 0.962126 0.818314 P\n0.013675 0.037874 0.681686 P\n0.486325 0.037874 0.181686 P\n0.986325 0.962126 0.318314 P\n0.763738 0.734719 0.972923 P\n0.263738 0.265281 0.527077 P\n0.236262 0.265281 0.027077 P\n0.736262 0.734719 0.472923 P\n0.346098 0.027909 0.838214 O\n0.846098 0.972091 0.661786 O\n0.653902 0.972091 0.161786 O\n0.153902 0.027909 0.338214 O\n0.604751 0.219395 0.766642 O\n0.104751 0.780605 0.733358 O\n0.395249 0.780605 0.233358 O\n0.895249 0.219395 0.266642 O\n0.527164 0.786840 0.752347 O\n0.027164 0.213160 0.747653 O\n0.472836 0.213160 0.247653 O\n0.972836 0.786840 0.252347 O\n0.748438 0.551653 0.085526 O\n0.248438 0.448347 0.414474 O\n0.251562 0.448347 0.914474 O\n0.751562 0.551653 0.585526 O\n0.913837 0.796513 0.431012 O\n0.413837 0.203487 0.068988 O\n0.086163 0.203487 0.568988 O\n0.586163 0.796513 0.931012 O\n0.652467 0.995029 0.456853 O\n0.152467 0.004971 0.043147 O\n0.347533 0.004971 0.543147 O\n0.847533 0.995029 0.956853 O\n0.647104 0.586540 0.412660 O\n0.147104 0.413460 0.087340 O\n0.352896 0.413460 0.587340 O\n0.852896 0.586540 0.912660 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Ca",
"P",
"O"
],
"chemical_system": "Ca-O-P",
"density": 2.8134561318154696,
"density_atomic": 0.07334664038345229,
"volume": 599.8911438883958,
"volume_molar": 8.210520248121213,
"formula_full": "Ca8 P8 O28",
"formula_reduced": "Ca2P2O7",
"formula_anonymous": "A2B2C7",
"energy": -339.30090937,
"energy_per_atom": -7.711384303863636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -320.06490937,
"band_gap": 5.3635,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0037954,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:01.039000Z",
"spacegroup": 14
},
{
"id": "mp-32891",
"created_at": "2022-09-04T14:47:18.968114Z",
"structure_string": "Y16 S24\n1.0\n-4.176584 4.176584 12.480237\n4.176584 -4.176584 12.480237\n4.176584 4.176584 -12.480237\nY S\n16 24\ndirect\n0.350922 0.451086 0.379242 Y\n0.071843 0.971680 0.620758 Y\n0.664888 0.664888 0.000000 Y\n0.375000 0.006603 0.131603 Y\n0.678157 0.798914 0.399837 Y\n0.085112 0.585112 0.500000 Y\n0.875000 0.243397 0.868397 Y\n0.399078 0.278320 0.600163 Y\n0.721680 0.321843 0.120758 Y\n0.414888 0.914888 0.500000 Y\n0.993397 0.125000 0.368397 Y\n0.756603 0.625000 0.631603 Y\n0.201086 0.600922 0.879242 Y\n0.335112 0.335112 0.000000 Y\n0.028320 0.649078 0.100163 Y\n0.548914 0.928157 0.899837 Y\n0.003714 0.618915 0.253909 S\n0.573636 0.327536 0.613570 S\n0.365006 0.749805 0.746091 S\n0.384994 0.631085 0.884799 S\n0.746286 0.500195 0.115201 S\n0.713966 0.960066 0.386430 S\n0.343504 0.938126 0.246978 S\n0.036034 0.922464 0.746100 S\n0.903474 0.656496 0.594622 S\n0.691148 0.096526 0.753022 S\n0.176364 0.289934 0.253900 S\n0.710066 0.963966 0.886430 S\n0.077536 0.823636 0.113570 S\n0.061874 0.308852 0.405378 S\n0.672464 0.286034 0.246100 S\n0.368915 0.253714 0.753909 S\n0.250195 0.996286 0.615201 S\n0.039934 0.426364 0.753900 S\n0.499805 0.615006 0.246091 S\n0.058852 0.311874 0.905378 S\n0.406496 0.153474 0.094622 S\n0.381085 0.634994 0.384799 S\n0.688126 0.593504 0.746978 S\n0.846526 0.941148 0.253022 S\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Y",
"S"
],
"chemical_system": "S-Y",
"density": 4.179987681547378,
"density_atomic": 0.04593404869669872,
"volume": 870.8137239135814,
"volume_molar": 13.110407052868414,
"formula_full": "Y16 S24",
"formula_reduced": "Y2S3",
"formula_anonymous": "A2B3",
"energy": -296.35131249,
"energy_per_atom": -7.40878281225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -284.27931249,
"band_gap": 1.9018999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006383,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.526000Z",
"spacegroup": 122
},
{
"id": "mp-17006",
"created_at": "2022-09-04T14:47:18.969890Z",
"structure_string": "Sm2 Tl2 Mo4 O16\n1.0\n6.372136 0.000000 0.000000\n0.000000 6.372136 0.000000\n0.000000 0.000000 9.636922\nSm Tl Mo O\n2 2 4 16\ndirect\n0.500000 0.500000 0.000000 Sm\n0.000000 0.000000 0.500000 Sm\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n0.500000 0.000000 0.250000 Mo\n0.000000 0.500000 0.250000 Mo\n0.500000 0.000000 0.750000 Mo\n0.000000 0.500000 0.750000 Mo\n0.801711 0.390196 0.138472 O\n0.198289 0.609804 0.138472 O\n0.390196 0.801711 0.861528 O\n0.390196 0.198289 0.138472 O\n0.609804 0.801711 0.138472 O\n0.198289 0.390196 0.861528 O\n0.801711 0.609804 0.861528 O\n0.609804 0.198289 0.861528 O\n0.890196 0.301711 0.638472 O\n0.698289 0.890196 0.638472 O\n0.301711 0.109804 0.638472 O\n0.890196 0.698289 0.361528 O\n0.109804 0.301711 0.361528 O\n0.109804 0.698289 0.638472 O\n0.301711 0.890196 0.361528 O\n0.698289 0.109804 0.361528 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sm",
"Tl",
"Mo",
"O"
],
"chemical_system": "Mo-O-Sm-Tl",
"density": 5.725704402513538,
"density_atomic": 0.06133421696678189,
"volume": 391.2987103593122,
"volume_molar": 9.818566304126033,
"formula_full": "Sm2 Tl2 Mo4 O16",
"formula_reduced": "SmTl(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy": -193.38226378,
"energy_per_atom": -8.057594324166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.58226378,
"band_gap": 3.5344,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039181,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:05.844000Z",
"spacegroup": 126
},
{
"id": "mp-3316",
"created_at": "2022-09-04T14:47:26.826047Z",
"structure_string": "Ba2 Ce2 O6\n1.0\n-3.136778 3.161438 4.425836\n3.136778 -3.161438 4.425836\n3.136778 3.161438 -4.425836\nBa Ce O\n2 2 6\ndirect\n0.739759 0.750000 0.989759 Ba\n0.260241 0.250000 0.010241 Ba\n0.000000 0.500000 0.500000 Ce\n0.500000 0.000000 0.500000 Ce\n0.295756 0.795756 0.000000 O\n0.704244 0.704244 0.500000 O\n0.704244 0.204244 0.000000 O\n0.295756 0.295756 0.500000 O\n0.831052 0.250000 0.581052 O\n0.168948 0.750000 0.418948 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ba",
"Ce",
"O"
],
"chemical_system": "Ba-Ce-O",
"density": 6.156414677180367,
"density_atomic": 0.05696082084217116,
"volume": 175.55926779405647,
"volume_molar": 10.572426223783427,
"formula_full": "Ba2 Ce2 O6",
"formula_reduced": "BaCeO3",
"formula_anonymous": "ABC3",
"energy": -81.28615542999998,
"energy_per_atom": -8.128615542999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.16415543,
"band_gap": 2.2112,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.4e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.463000Z",
"spacegroup": 74
},
{
"id": "mp-17004",
"created_at": "2022-09-04T14:47:18.983777Z",
"structure_string": "U4 O4 F16\n1.0\n-5.928528 5.928528 2.933782\n5.928528 -5.928528 2.933782\n5.928528 5.928528 -2.933782\nU O F\n4 4 16\ndirect\n0.125000 0.951674 0.326674 U\n0.201674 0.875000 0.826674 U\n0.048326 0.375000 0.173326 U\n0.625000 0.798326 0.673326 U\n0.625000 0.644945 0.519945 O\n0.125000 0.105055 0.480055 O\n0.355055 0.875000 0.980055 O\n0.894945 0.375000 0.019945 O\n0.365874 0.600877 0.106451 F\n0.740578 0.634126 0.235003 F\n0.399123 0.505575 0.764997 F\n0.494425 0.259422 0.893549 F\n0.287664 0.577431 0.419627 F\n0.131963 0.712336 0.289768 F\n0.422569 0.842196 0.710232 F\n0.157804 0.868037 0.580373 F\n0.092196 0.172569 0.210232 F\n0.962336 0.881963 0.789768 F\n0.118037 0.907804 0.080373 F\n0.827431 0.037664 0.919627 F\n0.850877 0.115874 0.606451 F\n0.755575 0.149123 0.264997 F\n0.884126 0.490578 0.735003 F\n0.509422 0.244425 0.393549 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"U",
"O",
"F"
],
"chemical_system": "F-O-U",
"density": 5.3145965025547355,
"density_atomic": 0.058187494867929394,
"volume": 412.4597571088738,
"volume_molar": 10.349544646437705,
"formula_full": "U4 O4 F16",
"formula_reduced": "UOF4",
"formula_anonymous": "ABC4",
"energy": -181.68326355,
"energy_per_atom": -7.57013598125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.54326355,
"band_gap": 1.9526,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:02.281000Z",
"spacegroup": 122
},
{
"id": "mp-1046402",
"created_at": "2022-09-04T14:47:18.991654Z",
"structure_string": "Sr4 Mn4 Zn4 P8 O32\n1.0\n-1.464135 6.428361 -2.465700\n-10.839943 0.060236 2.246199\n3.901310 6.367981 5.953337\nSr Mn Zn P O\n4 4 4 8 32\ndirect\n0.751738 0.401164 0.046963 Sr\n0.751759 0.901167 0.046937 Sr\n0.248239 0.598856 0.953046 Sr\n0.248258 0.098829 0.953054 Sr\n0.277661 0.466544 0.558383 Mn\n0.722334 0.033437 0.441618 Mn\n0.277620 0.966498 0.558387 Mn\n0.722402 0.533511 0.441598 Mn\n0.730732 0.324136 0.645029 Zn\n0.730727 0.824136 0.645015 Zn\n0.269274 0.675863 0.354985 Zn\n0.269268 0.175865 0.354974 Zn\n0.193745 0.418623 0.224829 P\n0.193737 0.918635 0.224836 P\n0.806260 0.581364 0.775169 P\n0.806256 0.081382 0.775172 P\n0.720534 0.230176 0.298545 P\n0.720535 0.730176 0.298536 P\n0.279469 0.769823 0.701460 P\n0.279463 0.269822 0.701455 P\n0.649303 0.550483 0.904643 O\n0.649322 0.050480 0.904636 O\n0.350681 0.449519 0.095363 O\n0.350686 0.949517 0.095356 O\n0.259112 0.274619 0.213744 O\n0.259105 0.774623 0.213757 O\n0.740899 0.725378 0.786246 O\n0.740884 0.225384 0.786257 O\n0.025676 0.552361 0.777134 O\n0.025674 0.052364 0.777131 O\n0.974324 0.447638 0.222872 O\n0.974319 0.947637 0.222875 O\n0.420204 0.369623 0.697857 O\n0.420204 0.869628 0.697862 O\n0.579796 0.630373 0.302141 O\n0.579797 0.130370 0.302133 O\n0.174033 0.785470 0.580936 O\n0.174021 0.285455 0.580936 O\n0.825976 0.214541 0.419061 O\n0.825970 0.714533 0.419063 O\n0.128793 0.802284 0.866957 O\n0.128785 0.302288 0.866963 O\n0.871214 0.197717 0.133038 O\n0.871211 0.697707 0.133040 O\n0.191333 0.513693 0.384143 O\n0.191324 0.013701 0.384147 O\n0.808675 0.486303 0.615852 O\n0.808667 0.986307 0.615861 O\n0.586579 0.371740 0.359338 O\n0.586584 0.871736 0.359342 O\n0.413418 0.628263 0.640656 O\n0.413417 0.128258 0.640666 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Sr",
"Mn",
"Zn",
"P",
"O"
],
"chemical_system": "Mn-O-P-Sr-Zn",
"density": 3.9901248946325905,
"density_atomic": 0.07850478761653636,
"volume": 662.3799844411865,
"volume_molar": 7.671049044060451,
"formula_full": "Sr4 Mn4 Zn4 P8 O32",
"formula_reduced": "SrMnZn(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -392.81947884,
"energy_per_atom": -7.554220746923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -364.16347884,
"band_gap": 3.2141,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.368000Z",
"spacegroup": 2
},
{
"id": "mp-1227349",
"created_at": "2022-09-04T14:47:18.999165Z",
"structure_string": "Ba1 Zn1 In3\n1.0\n-2.415606 2.415606 6.098536\n2.415606 -2.415606 6.098536\n2.415606 2.415606 -6.098536\nBa Zn In\n1 1 3\ndirect\n0.003601 0.003601 0.000000 Ba\n0.615591 0.615591 0.000000 Zn\n0.743647 0.243647 0.500000 In\n0.243647 0.743647 0.500000 In\n0.393514 0.393514 0.000000 In\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"Zn",
"In"
],
"chemical_system": "Ba-In-Zn",
"density": 6.383361897507691,
"density_atomic": 0.03512628509484509,
"volume": 142.34354662041298,
"volume_molar": 17.144257480514984,
"formula_full": "Ba1 Zn1 In3",
"formula_reduced": "BaZnIn3",
"formula_anonymous": "ABC3",
"energy": -13.18032521,
"energy_per_atom": -2.636065042,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.18032521,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017893,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.974000Z",
"spacegroup": 107
},
{
"id": "mp-780202",
"created_at": "2022-09-04T14:47:19.005163Z",
"structure_string": "Li8 Fe4 O8 F4\n1.0\n4.099379 -0.000001 0.040540\n0.000000 8.883060 -0.000099\n-0.058195 -0.000066 5.882737\nLi Fe O F\n8 4 8 4\ndirect\n0.249994 0.747172 0.858096 Li\n0.249994 0.752831 0.358083 Li\n0.750005 0.247169 0.641920 Li\n0.750005 0.252827 0.141906 Li\n0.250007 0.418621 0.883488 Li\n0.250007 0.081376 0.383481 Li\n0.749992 0.918623 0.616522 Li\n0.749992 0.581378 0.116515 Li\n0.250006 0.395946 0.394835 Fe\n0.750008 0.604051 0.605150 Fe\n0.249990 0.104130 0.894892 Fe\n0.750005 0.895878 0.105096 Fe\n0.250002 0.578251 0.609129 O\n0.250001 0.921750 0.109113 O\n0.749998 0.078250 0.890891 O\n0.749999 0.421748 0.390875 O\n0.250003 0.245508 0.638022 O\n0.250003 0.254442 0.137958 O\n0.749997 0.745557 0.862044 O\n0.749995 0.754492 0.361980 O\n0.249990 0.926081 0.626291 F\n0.249991 0.573950 0.126253 F\n0.750008 0.426050 0.873749 F\n0.750008 0.073919 0.373712 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.7428364586411123,
"density_atomic": 0.11202337595574705,
"volume": 214.24099921324276,
"volume_molar": 5.375789390938322,
"formula_full": "Li8 Fe4 O8 F4",
"formula_reduced": "Li2FeO2F",
"formula_anonymous": "ABC2D2",
"energy": -151.99376431,
"energy_per_atom": -6.333073512916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.62576431,
"band_gap": 1.3967999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.871000Z",
"spacegroup": 62
}
]
}