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=-spacegroup&page=10169",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=10167",
"results": [
{
"id": "mp-1099674",
"created_at": "2022-09-04T14:46:28.986996Z",
"structure_string": "Sr4 Ca4 Mn6 Fe2 O24\n1.0\n7.685071 0.000000 0.000000\n0.000000 7.735958 0.000000\n0.000000 0.001240 7.737730\nSr Ca Mn Fe O\n4 4 6 2 24\ndirect\n0.500000 0.749584 0.250363 Sr\n0.000000 0.749692 0.250341 Sr\n0.000000 0.250340 0.250358 Sr\n0.500000 0.250332 0.749659 Sr\n0.500000 0.749540 0.749535 Ca\n0.000000 0.749436 0.749515 Ca\n0.500000 0.250521 0.250493 Ca\n0.000000 0.250551 0.749545 Ca\n0.250024 0.000029 0.500897 Mn\n0.749976 0.000029 0.500897 Mn\n0.250034 0.499949 0.998890 Mn\n0.749966 0.499949 0.998890 Mn\n0.250041 0.499949 0.501001 Mn\n0.749959 0.499949 0.501001 Mn\n0.250027 0.000033 0.998760 Fe\n0.749973 0.000033 0.998760 Fe\n0.250021 0.746276 0.995205 O\n0.749979 0.746276 0.995205 O\n0.250012 0.749388 0.505271 O\n0.749988 0.749388 0.505271 O\n0.249963 0.253744 0.999284 O\n0.750037 0.253744 0.999284 O\n0.249976 0.250618 0.500467 O\n0.750024 0.250618 0.500467 O\n0.252010 0.002088 0.253810 O\n0.747990 0.002088 0.253810 O\n0.248073 0.997987 0.746240 O\n0.751927 0.997987 0.746240 O\n0.252444 0.497563 0.250629 O\n0.747556 0.497563 0.250629 O\n0.247589 0.502376 0.749380 O\n0.752411 0.502376 0.749380 O\n0.500000 0.999963 0.999256 O\n0.000000 0.000020 0.995516 O\n0.500000 0.999973 0.500673 O\n0.000000 0.000030 0.504961 O\n0.500000 0.500023 0.999642 O\n0.000000 0.499981 0.994897 O\n0.500000 0.500018 0.500356 O\n0.000000 0.499976 0.505198 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.82293223903361,
"density_atomic": 0.08695297240740509,
"volume": 460.01877673124284,
"volume_molar": 6.925744564296393,
"formula_full": "Sr4 Ca4 Mn6 Fe2 O24",
"formula_reduced": "Sr2Ca2Mn3FeO12",
"formula_anonymous": "AB2C2D3E12",
"energy": -300.57081404,
"energy_per_atom": -7.514270351,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.56281404,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.5278213,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.135000Z",
"spacegroup": 6
},
{
"id": "mp-768937",
"created_at": "2022-09-04T14:46:29.103645Z",
"structure_string": "Li6 Fe2 P2 C2 O14\n1.0\n6.422249 0.000000 0.000000\n0.000000 5.033545 0.000000\n0.000000 0.370943 8.930772\nLi Fe P C O\n6 2 2 2 14\ndirect\n0.770675 0.992812 0.294883 Li\n0.229325 0.992812 0.294883 Li\n0.711070 0.362888 0.730707 Li\n0.288930 0.362888 0.730707 Li\n0.784951 0.697898 0.970507 Li\n0.215049 0.697898 0.970507 Li\n0.500000 0.401711 0.375751 Fe\n0.000000 0.947462 0.653750 Fe\n0.000000 0.493481 0.455339 P\n0.500000 0.871657 0.602835 P\n0.000000 0.138164 0.006164 C\n0.500000 0.449451 0.080084 C\n0.500000 0.218013 0.145644 O\n0.500000 0.661909 0.159934 O\n0.000000 0.032747 0.139923 O\n0.191968 0.366455 0.385954 O\n0.808032 0.366455 0.385954 O\n0.500000 0.966133 0.436211 O\n0.000000 0.802888 0.432376 O\n0.500000 0.562254 0.612410 O\n0.000000 0.436100 0.631721 O\n0.692461 0.979209 0.687041 O\n0.307539 0.979209 0.687041 O\n0.500000 0.488311 0.932526 O\n0.000000 0.965581 0.897762 O\n0.000000 0.390892 0.973993 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.6647596390179777,
"density_atomic": 0.09005819752820923,
"volume": 288.7022027268082,
"volume_molar": 6.686943471318826,
"formula_full": "Li6 Fe2 P2 C2 O14",
"formula_reduced": "Li3FePCO7",
"formula_anonymous": "ABCD3E7",
"energy": -186.1728408,
"energy_per_atom": -7.160493876923076,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.0428408,
"band_gap": 3.63,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0001365,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.840000Z",
"spacegroup": 6
},
{
"id": "mp-850408",
"created_at": "2022-09-04T14:46:29.855530Z",
"structure_string": "Li4 Co1 Ni3 P4 O16\n1.0\n5.941403 0.000000 0.000000\n0.000000 4.732334 0.000000\n0.000000 0.003523 10.152494\nLi Co Ni P O\n4 1 3 4 16\ndirect\n0.249679 0.000508 0.000399 Li\n0.750321 0.000508 0.000399 Li\n0.749596 0.498903 0.500424 Li\n0.250404 0.498903 0.500424 Li\n0.000000 0.975187 0.278958 Co\n0.500000 0.019746 0.724948 Ni\n0.500000 0.480292 0.223345 Ni\n0.000000 0.520027 0.776115 Ni\n0.000000 0.084180 0.595418 P\n0.000000 0.416982 0.093253 P\n0.500000 0.584361 0.905667 P\n0.500000 0.916172 0.405742 P\n0.000000 0.202058 0.452505 O\n0.207533 0.225684 0.665890 O\n0.792467 0.225684 0.665890 O\n0.500000 0.239774 0.399835 O\n0.500000 0.260312 0.899814 O\n0.207181 0.276080 0.164267 O\n0.792819 0.276080 0.164267 O\n0.000000 0.298535 0.950142 O\n0.500000 0.701690 0.048703 O\n0.707041 0.726204 0.834419 O\n0.292959 0.726204 0.834419 O\n0.000000 0.740589 0.098276 O\n0.000000 0.759875 0.599840 O\n0.706026 0.773172 0.333929 O\n0.293974 0.773172 0.333929 O\n0.500000 0.799117 0.548786 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Co",
"Ni",
"P",
"O"
],
"chemical_system": "Co-Li-Ni-O-P",
"density": 3.7384807342731476,
"density_atomic": 0.09808913164556429,
"volume": 285.4546628180513,
"volume_molar": 6.1394577146022975,
"formula_full": "Li4 Co1 Ni3 P4 O16",
"formula_reduced": "Li4CoNi3(PO4)4",
"formula_anonymous": "AB3C4D4E16",
"energy": -199.08501565,
"energy_per_atom": -7.110179130357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.83201565,
"band_gap": 2.4087000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.9958501,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.782000Z",
"spacegroup": 6
},
{
"id": "mp-754791",
"created_at": "2022-09-04T14:46:30.058495Z",
"structure_string": "Li6 Mn4 Fe2 B6 O18\n1.0\n0.000163 0.000292 6.343696\n8.261815 -0.016737 3.172053\n4.116315 7.139636 0.000421\nLi Mn Fe B O\n6 4 2 6 18\ndirect\n0.599579 0.300893 0.982820 Li\n0.099550 0.300882 0.982817 Li\n0.391536 0.716893 0.300596 Li\n0.891538 0.716918 0.300563 Li\n0.257597 0.984832 0.714617 Li\n0.757596 0.984821 0.714619 Li\n0.494107 0.011858 0.360545 Mn\n0.185718 0.628389 0.011560 Mn\n0.994114 0.011821 0.360576 Mn\n0.685763 0.628415 0.011516 Mn\n0.320205 0.359443 0.633341 Fe\n0.820180 0.359473 0.633317 Fe\n0.999857 0.000298 0.997530 B\n0.499886 0.000275 0.997541 B\n0.417905 0.664228 0.666730 B\n0.917899 0.664220 0.666713 B\n0.082977 0.334054 0.335852 B\n0.582977 0.334042 0.335880 B\n0.402730 0.194721 0.916601 O\n0.902639 0.194737 0.916558 O\n0.471745 0.556593 0.580093 O\n0.971727 0.556594 0.580044 O\n0.056057 0.887925 0.191275 O\n0.556059 0.887905 0.191283 O\n0.460858 0.578281 0.860429 O\n0.960885 0.578259 0.860407 O\n0.321110 0.857778 0.559763 O\n0.821099 0.857764 0.559756 O\n0.138874 0.222327 0.252695 O\n0.638882 0.222330 0.252701 O\n0.039651 0.920709 0.883472 O\n0.539645 0.920704 0.883473 O\n0.123367 0.253251 0.529379 O\n0.623364 0.253198 0.529421 O\n0.986156 0.527586 0.222745 O\n0.486176 0.527569 0.222779 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.217739320198299,
"density_atomic": 0.0960951594308947,
"volume": 374.62865156999743,
"volume_molar": 6.266851312454221,
"formula_full": "Li6 Mn4 Fe2 B6 O18",
"formula_reduced": "Li3Mn2Fe(BO3)3",
"formula_anonymous": "AB2C3D3E9",
"energy": -282.42909355,
"energy_per_atom": -7.845252598611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -258.87909355,
"band_gap": 2.9761,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.639000Z",
"spacegroup": 6
},
{
"id": "mp-1420147",
"created_at": "2022-09-04T14:46:30.163455Z",
"structure_string": "Mn2 N2\n1.0\n2.708724 0.000000 0.000000\n0.000000 2.989495 0.000000\n0.000000 0.555921 4.854973\nMn N\n2 2\ndirect\n0.000000 0.938530 0.937629 Mn\n0.000000 0.349652 0.379023 Mn\n0.000000 0.818175 0.563939 N\n0.500000 0.398507 0.090079 N\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mn",
"N"
],
"chemical_system": "Mn-N",
"density": 5.824127269495309,
"density_atomic": 0.1017444164400809,
"volume": 39.31419668965983,
"volume_molar": 5.918890658286438,
"formula_full": "Mn2 N2",
"formula_reduced": "MnN",
"formula_anonymous": "AB",
"energy": -35.82478506,
"energy_per_atom": -8.956196265,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.10278506,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.7874502,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.382000Z",
"spacegroup": 6
},
{
"id": "mp-1191830",
"created_at": "2022-09-04T14:46:30.349712Z",
"structure_string": "Tb2 Mn3 Cu9 P7\n1.0\n3.752298 0.000000 0.000000\n0.000000 9.433321 0.000000\n0.000000 4.660083 8.203518\nTb Mn Cu P\n2 3 9 7\ndirect\n0.000000 0.334614 0.330321 Tb\n0.500000 0.665385 0.670721 Tb\n0.500000 0.872792 0.919792 Mn\n0.500000 0.913742 0.212355 Mn\n0.500000 0.218285 0.863499 Mn\n0.000000 0.615482 0.953753 Cu\n0.000000 0.952432 0.434017 Cu\n0.000000 0.433854 0.616289 Cu\n0.000000 0.120987 0.714140 Cu\n0.000000 0.719722 0.165649 Cu\n0.000000 0.158815 0.115097 Cu\n0.500000 0.037558 0.576069 Cu\n0.500000 0.574264 0.386430 Cu\n0.500000 0.383150 0.042489 Cu\n0.000000 0.870284 0.722007 P\n0.000000 0.717145 0.414241 P\n0.000000 0.409190 0.873302 P\n0.500000 0.294692 0.581239 P\n0.500000 0.587789 0.121233 P\n0.500000 0.120284 0.292201 P\n0.000000 0.999533 0.995155 P\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Tb",
"Mn",
"Cu",
"P"
],
"chemical_system": "Cu-Mn-P-Tb",
"density": 7.270555334754568,
"density_atomic": 0.07231980134511812,
"volume": 290.37690382728886,
"volume_molar": 8.327098039528172,
"formula_full": "Tb2 Mn3 Cu9 P7",
"formula_reduced": "Tb2Mn3Cu9P7",
"formula_anonymous": "A2B3C7D9",
"energy": -120.39360485,
"energy_per_atom": -5.733028802380953,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.39360485,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0590771,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.264000Z",
"spacegroup": 6
},
{
"id": "mp-758059",
"created_at": "2022-09-04T14:46:30.592769Z",
"structure_string": "Ba7 Pb17 O24\n1.0\n19.089011 0.000000 0.000000\n0.000000 7.934260 0.000000\n0.000000 3.878579 7.025090\nBa Pb O\n7 17 24\ndirect\n0.000000 0.332796 0.365304 Ba\n0.333800 0.335634 0.332048 Ba\n0.666200 0.335634 0.332048 Ba\n0.500000 0.666419 0.666970 Ba\n0.830928 0.666875 0.658432 Ba\n0.169072 0.666875 0.658432 Ba\n0.000000 0.333931 0.872666 Ba\n0.500000 0.654736 0.161454 Pb\n0.165547 0.651240 0.157035 Pb\n0.834453 0.651240 0.157035 Pb\n0.500000 0.160197 0.183434 Pb\n0.829760 0.163209 0.178684 Pb\n0.170240 0.163209 0.178684 Pb\n0.500000 0.182820 0.648119 Pb\n0.830395 0.185725 0.647327 Pb\n0.169605 0.185725 0.647327 Pb\n0.334911 0.831024 0.349240 Pb\n0.665089 0.831024 0.349240 Pb\n0.000000 0.831041 0.355607 Pb\n0.333476 0.818010 0.839030 Pb\n0.000000 0.810694 0.853643 Pb\n0.666524 0.818010 0.839030 Pb\n0.665625 0.348791 0.815542 Pb\n0.334375 0.348791 0.815542 Pb\n0.416436 0.602487 0.999301 O\n0.750434 0.604723 0.993372 O\n0.081056 0.584324 0.003404 O\n0.249566 0.604723 0.993372 O\n0.583564 0.602487 0.999301 O\n0.918944 0.584324 0.003404 O\n0.173234 0.334708 0.328992 O\n0.826766 0.334708 0.328992 O\n0.500000 0.335680 0.330891 O\n0.918497 0.020073 0.373031 O\n0.249787 0.993907 0.396171 O\n0.416917 0.001244 0.396510 O\n0.750213 0.993907 0.396171 O\n0.583083 0.001244 0.396510 O\n0.081503 0.020073 0.373031 O\n0.334218 0.669446 0.665623 O\n0.000000 0.689852 0.661785 O\n0.665782 0.669446 0.665623 O\n0.582430 0.397602 0.603514 O\n0.253047 0.400629 0.598734 O\n0.417570 0.397602 0.603514 O\n0.912105 0.391265 0.614072 O\n0.087895 0.391265 0.614072 O\n0.746953 0.400629 0.598734 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ba",
"Pb",
"O"
],
"chemical_system": "Ba-O-Pb",
"density": 7.596768413671573,
"density_atomic": 0.04511276942700675,
"volume": 1064.0002954743188,
"volume_molar": 13.349082391724872,
"formula_full": "Ba7 Pb17 O24",
"formula_reduced": "Ba7Pb17O24",
"formula_anonymous": "A7B17C24",
"energy": -285.99053579,
"energy_per_atom": -5.958136162291667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.50253579,
"band_gap": 2.1197000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0207294,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.319000Z",
"spacegroup": 6
},
{
"id": "mp-1221749",
"created_at": "2022-09-04T14:46:30.851180Z",
"structure_string": "Mn3 Fe1 P4\n1.0\n3.132550 0.000000 0.000000\n0.000000 5.161507 0.000000\n0.000000 0.000429 5.810822\nMn Fe P\n3 1 4\ndirect\n0.500000 0.006313 0.193314 Mn\n0.000000 0.496851 0.701571 Mn\n0.000000 0.996410 0.800429 Mn\n0.500000 0.505100 0.305315 Fe\n0.500000 0.686858 0.934484 P\n0.500000 0.185848 0.565583 P\n0.000000 0.312007 0.073818 P\n0.000000 0.810613 0.425486 P\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Mn",
"Fe",
"P"
],
"chemical_system": "Fe-Mn-P",
"density": 6.08968067018192,
"density_atomic": 0.08514867269386199,
"volume": 93.95331420799336,
"volume_molar": 7.0725010378630495,
"formula_full": "Mn3 Fe1 P4",
"formula_reduced": "Mn3FeP4",
"formula_anonymous": "AB3C4",
"energy": -62.42072354,
"energy_per_atom": -7.8025904425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.42072354,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.5102553,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.865000Z",
"spacegroup": 6
},
{
"id": "mp-1222756",
"created_at": "2022-09-04T14:46:31.331797Z",
"structure_string": "Li1 Tm2 Ge4\n1.0\n0.000000 0.000000 3.986508\n4.048864 0.005733 0.000000\n-2.011977 8.407803 0.000000\nLi Tm Ge\n1 2 4\ndirect\n0.250000 0.199038 0.859209 Li\n0.250000 0.401185 0.289344 Tm\n0.750000 0.612243 0.711908 Tm\n0.250000 0.780237 0.027757 Ge\n0.750000 0.256105 0.020875 Ge\n0.250000 0.042622 0.579709 Ge\n0.750000 0.948571 0.391198 Ge\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Li",
"Tm",
"Ge"
],
"chemical_system": "Ge-Li-Tm",
"density": 7.771769651349449,
"density_atomic": 0.051563519641262504,
"volume": 135.7548912234923,
"volume_molar": 11.679072340090848,
"formula_full": "Li1 Tm2 Ge4",
"formula_reduced": "Li(TmGe2)2",
"formula_anonymous": "AB2C4",
"energy": -33.26434983,
"energy_per_atom": -4.752049975714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.26434983,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004318,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.861000Z",
"spacegroup": 6
},
{
"id": "mp-752992",
"created_at": "2022-09-04T14:46:32.103227Z",
"structure_string": "Fe8 O8 F8\n1.0\n3.109576 0.000000 0.000000\n0.000000 9.454572 0.000000\n0.000000 0.031053 9.454698\nFe O F\n8 8 8\ndirect\n0.000000 0.003986 0.018693 Fe\n0.000000 0.988317 0.490087 Fe\n0.500000 0.769479 0.246022 Fe\n0.500000 0.759878 0.726297 Fe\n0.000000 0.504189 0.518168 Fe\n0.000000 0.487218 0.989433 Fe\n0.500000 0.226264 0.259785 Fe\n0.500000 0.266252 0.743540 Fe\n0.500000 0.897906 0.403199 O\n0.000000 0.841162 0.145797 O\n0.000000 0.854966 0.655733 O\n0.500000 0.597832 0.598369 O\n0.500000 0.400471 0.905486 O\n0.000000 0.344020 0.649100 O\n0.000000 0.154348 0.355867 O\n0.500000 0.102731 0.093772 O\n0.500000 0.904207 0.901337 F\n0.000000 0.645648 0.342532 F\n0.000000 0.655385 0.854574 F\n0.500000 0.591756 0.098366 F\n0.500000 0.406085 0.398836 F\n0.000000 0.353163 0.157973 F\n0.000000 0.147800 0.843240 F\n0.500000 0.096937 0.603797 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.3414909601021705,
"density_atomic": 0.08634168725994795,
"volume": 277.965381053343,
"volume_molar": 6.974777712959453,
"formula_full": "Fe8 O8 F8",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -167.49579484,
"energy_per_atom": -6.9789914516666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.25579484,
"band_gap": 1.1938,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.232000Z",
"spacegroup": 6
},
{
"id": "mp-778859",
"created_at": "2022-09-04T14:46:32.446903Z",
"structure_string": "Li6 Mn4 Fe2 B6 O18\n1.0\n6.341064 0.000000 0.000000\n0.000000 8.253384 0.000000\n0.000000 4.117348 7.168071\nLi Mn Fe B O\n6 4 2 6 18\ndirect\n0.750553 0.716179 0.301799 Li\n0.249447 0.716179 0.301799 Li\n0.750014 0.983250 0.715572 Li\n0.249986 0.983250 0.715572 Li\n0.250331 0.301681 0.983025 Li\n0.749669 0.301681 0.983025 Li\n0.000000 0.627473 0.012179 Mn\n0.500000 0.627297 0.012277 Mn\n0.500000 0.359514 0.628069 Mn\n0.000000 0.012307 0.360124 Mn\n0.000000 0.359407 0.632978 Fe\n0.500000 0.006971 0.360155 Fe\n0.000000 0.000367 0.996958 B\n0.500000 0.002251 0.000600 B\n0.750121 0.666618 0.665774 B\n0.249879 0.666618 0.665774 B\n0.750001 0.332096 0.334788 B\n0.249999 0.332096 0.334788 B\n0.500000 0.888796 0.195113 O\n0.000000 0.888186 0.190336 O\n0.746130 0.860449 0.557953 O\n0.253870 0.860449 0.557953 O\n0.000000 0.920392 0.883258 O\n0.500000 0.920808 0.888182 O\n0.754351 0.558514 0.580076 O\n0.245649 0.558514 0.580076 O\n0.749720 0.581137 0.859061 O\n0.250280 0.581137 0.859061 O\n0.750373 0.526230 0.222332 O\n0.249627 0.526230 0.222332 O\n0.000000 0.195167 0.915849 O\n0.500000 0.195712 0.921044 O\n0.747532 0.219685 0.253105 O\n0.252468 0.219685 0.253105 O\n0.247919 0.251836 0.527958 O\n0.752081 0.251836 0.527958 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.2133302320933326,
"density_atomic": 0.0959634856120331,
"volume": 375.1426886007762,
"volume_molar": 6.2754502106631165,
"formula_full": "Li6 Mn4 Fe2 B6 O18",
"formula_reduced": "Li3Mn2Fe(BO3)3",
"formula_anonymous": "AB2C3D3E9",
"energy": -282.61923249,
"energy_per_atom": -7.850534235833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.06923249,
"band_gap": 2.6271,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 28.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.564000Z",
"spacegroup": 6
},
{
"id": "mp-758159",
"created_at": "2022-09-04T14:46:32.631430Z",
"structure_string": "Fe12 O12 F12\n1.0\n3.108407 0.000000 0.000000\n0.000000 9.503995 0.000000\n0.000000 0.079459 14.296415\nFe O F\n12 12 12\ndirect\n0.000000 0.991512 0.994766 Fe\n0.000000 0.981515 0.668436 Fe\n0.000000 0.997600 0.331329 Fe\n0.500000 0.768483 0.835599 Fe\n0.500000 0.752394 0.514421 Fe\n0.500000 0.743205 0.145693 Fe\n0.000000 0.502052 0.657489 Fe\n0.000000 0.487869 0.003805 Fe\n0.000000 0.483746 0.335063 Fe\n0.500000 0.251703 0.850092 Fe\n0.500000 0.273282 0.505023 Fe\n0.500000 0.272677 0.167830 Fe\n0.500000 0.902808 0.730220 O\n0.500000 0.906774 0.062801 O\n0.000000 0.843241 0.898052 O\n0.000000 0.852465 0.560964 O\n0.000000 0.651424 0.094002 O\n0.500000 0.597207 0.603473 O\n0.500000 0.401444 0.063399 O\n0.500000 0.405512 0.399742 O\n0.000000 0.347514 0.898840 O\n0.000000 0.343274 0.570442 O\n0.000000 0.351288 0.232369 O\n0.500000 0.095521 0.939736 O\n0.500000 0.894438 0.395765 F\n0.000000 0.841712 0.227369 F\n0.000000 0.646450 0.769519 F\n0.000000 0.655098 0.432845 F\n0.500000 0.594637 0.928520 F\n0.500000 0.603800 0.268082 F\n0.500000 0.401233 0.735536 F\n0.000000 0.154471 0.767852 F\n0.000000 0.153962 0.106888 F\n0.000000 0.152385 0.437398 F\n0.500000 0.099717 0.601514 F\n0.500000 0.097589 0.265129 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.285975129891637,
"density_atomic": 0.08523761253214948,
"volume": 422.3487604890588,
"volume_molar": 7.065121348546218,
"formula_full": "Fe12 O12 F12",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -256.7947097,
"energy_per_atom": -7.133186380555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -215.9347097,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 58.3506167,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.444000Z",
"spacegroup": 6
}
]
}