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_gap_direct&page=102",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=100",
"results": [
{
"id": "mp-14704",
"created_at": "2022-09-04T14:39:07.030689Z",
"structure_string": "Li24 Y4 B12 O36\n1.0\n16.541860 0.000000 0.000000\n0.000000 6.724091 0.000000\n0.000000 1.931438 7.006309\nLi Y B O\n24 4 12 36\ndirect\n0.552789 0.584732 0.862425 Li\n0.052789 0.915268 0.137575 Li\n0.447211 0.415268 0.137575 Li\n0.947211 0.084732 0.862425 Li\n0.795276 0.545623 0.438379 Li\n0.295276 0.954377 0.561621 Li\n0.204724 0.454377 0.561621 Li\n0.704724 0.045623 0.438379 Li\n0.964725 0.555717 0.306643 Li\n0.464725 0.944283 0.693357 Li\n0.035275 0.444283 0.693357 Li\n0.535275 0.055717 0.306643 Li\n0.705762 0.634507 0.715081 Li\n0.205762 0.865493 0.284919 Li\n0.294238 0.365493 0.284919 Li\n0.794238 0.134507 0.715081 Li\n0.969891 0.829778 0.546701 Li\n0.469891 0.670222 0.453299 Li\n0.030109 0.170222 0.453299 Li\n0.530109 0.329778 0.546701 Li\n0.004054 0.323992 0.071388 Li\n0.504054 0.176008 0.928612 Li\n0.995946 0.676008 0.928612 Li\n0.495946 0.823992 0.071388 Li\n0.810199 0.347216 0.079743 Y\n0.310199 0.152784 0.920257 Y\n0.189801 0.652784 0.920257 Y\n0.689801 0.847216 0.079743 Y\n0.635608 0.338275 0.083545 B\n0.135608 0.161725 0.916455 B\n0.364392 0.661725 0.916455 B\n0.864392 0.838275 0.083545 B\n0.620774 0.999329 0.714035 B\n0.120774 0.500671 0.285965 B\n0.379226 0.000671 0.285965 B\n0.879226 0.499329 0.714035 B\n0.884816 0.189383 0.439278 B\n0.384816 0.310617 0.560722 B\n0.115184 0.810617 0.560722 B\n0.615184 0.689383 0.439278 B\n0.826120 0.027737 0.007489 O\n0.326120 0.472263 0.992511 O\n0.173880 0.972263 0.992511 O\n0.673880 0.527737 0.007489 O\n0.685394 0.166262 0.145771 O\n0.185394 0.333738 0.854229 O\n0.314606 0.833738 0.854229 O\n0.814606 0.666262 0.145771 O\n0.553350 0.323776 0.087596 O\n0.053350 0.176224 0.912404 O\n0.446650 0.676224 0.912404 O\n0.946650 0.823776 0.087596 O\n0.574046 0.958254 0.879774 O\n0.074046 0.541746 0.120226 O\n0.425954 0.041746 0.120226 O\n0.925954 0.458254 0.879774 O\n0.797820 0.442367 0.740074 O\n0.297820 0.057633 0.259926 O\n0.202180 0.557633 0.259926 O\n0.702180 0.942367 0.740074 O\n0.588427 0.086308 0.537420 O\n0.088427 0.413692 0.462580 O\n0.411573 0.913692 0.462580 O\n0.911573 0.586308 0.537420 O\n0.568672 0.771244 0.276429 O\n0.068672 0.728756 0.723571 O\n0.431328 0.228756 0.723571 O\n0.931328 0.271244 0.276429 O\n0.802093 0.228416 0.421386 O\n0.302093 0.271584 0.578614 O\n0.197907 0.771584 0.578614 O\n0.697907 0.728416 0.421386 O\n0.921420 0.077134 0.605079 O\n0.421420 0.422866 0.394921 O\n0.078580 0.922866 0.394921 O\n0.578580 0.577134 0.605079 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Li",
"Y",
"B",
"O"
],
"chemical_system": "B-Li-O-Y",
"density": 2.616442422572902,
"density_atomic": 0.09752284940496068,
"volume": 779.3045472288478,
"volume_molar": 6.175107471473933,
"formula_full": "Li24 Y4 B12 O36",
"formula_reduced": "Li6Y(BO3)3",
"formula_anonymous": "AB3C6D9",
"energy": -544.97524013,
"energy_per_atom": -7.170726843815789,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -520.24324013,
"band_gap": 4.9362,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.643000Z",
"spacegroup": 14
},
{
"id": "mp-780843",
"created_at": "2022-09-04T14:39:09.592488Z",
"structure_string": "Li4 Fe2 Ni3 Sn1 P6 O24\n1.0\n8.466314 0.000000 0.000000\n3.926949 7.654887 0.000000\n3.938502 2.463434 7.244592\nLi Fe Ni Sn P O\n4 2 3 1 6 24\ndirect\n0.254927 0.647060 0.850508 Li\n0.701201 0.358794 0.158100 Li\n0.362595 0.152456 0.701074 Li\n0.151846 0.697006 0.362067 Li\n0.984989 0.999438 0.995999 Fe\n0.512457 0.501932 0.497013 Fe\n0.857458 0.853004 0.851543 Ni\n0.644061 0.647915 0.645665 Ni\n0.353760 0.349301 0.352300 Ni\n0.146965 0.148361 0.152617 Sn\n0.749753 0.045424 0.458666 P\n0.447352 0.749385 0.043582 P\n0.055728 0.458833 0.752416 P\n0.943752 0.557185 0.255603 P\n0.559770 0.252760 0.946506 P\n0.254128 0.946341 0.557783 P\n0.889300 0.503723 0.700080 O\n0.689650 0.892354 0.485420 O\n0.946499 0.737697 0.088400 O\n0.451242 0.694601 0.896289 O\n0.978762 0.394834 0.193817 O\n0.750685 0.572471 0.404024 O\n0.749264 0.099486 0.924360 O\n0.550326 0.415676 0.764559 O\n0.825886 0.011819 0.602763 O\n0.401797 0.752067 0.573888 O\n0.898561 0.082468 0.249224 O\n0.606294 0.815978 0.991966 O\n0.398888 0.180867 0.988466 O\n0.101497 0.923186 0.750540 O\n0.592668 0.241974 0.437940 O\n0.189072 0.981484 0.397837 O\n0.436257 0.590985 0.238193 O\n0.241758 0.901908 0.085504 O\n0.250257 0.433242 0.591924 O\n0.046465 0.598803 0.820384 O\n0.525274 0.311871 0.106172 O\n0.081006 0.252929 0.902995 O\n0.315922 0.104752 0.522559 O\n0.101930 0.516630 0.324258 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Li",
"Fe",
"Ni",
"Sn",
"P",
"O"
],
"chemical_system": "Fe-Li-Ni-O-P-Sn",
"density": 3.551133726382656,
"density_atomic": 0.0851947638899879,
"volume": 469.5124227546666,
"volume_molar": 7.068674745993072,
"formula_full": "Li4 Fe2 Ni3 Sn1 P6 O24",
"formula_reduced": "Li4Fe2Ni3Sn(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -289.96267352,
"energy_per_atom": -7.249066838,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -261.33967352,
"band_gap": 3.0536,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 14.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.629000Z",
"spacegroup": 1
},
{
"id": "mp-1031870",
"created_at": "2022-09-04T14:39:23.227740Z",
"structure_string": "Ba1 Mg6 Ni1 O8\n1.0\n8.806418 0.000000 0.000000\n0.000000 4.646973 0.000000\n0.000000 0.000000 4.646973\nBa Mg Ni O\n1 6 1 8\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.264600 0.000000 0.500000 Mg\n0.735400 0.000000 0.500000 Mg\n0.264600 0.500000 0.000000 Mg\n0.735400 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Ni\n0.252257 0.000000 0.000000 O\n0.747743 0.000000 0.000000 O\n0.282596 0.500000 0.500000 O\n0.717404 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"Ni",
"O"
],
"chemical_system": "Ba-Mg-Ni-O",
"density": 4.102651881733528,
"density_atomic": 0.08413571481224062,
"volume": 190.1689435420618,
"volume_molar": 7.157650913692432,
"formula_full": "Ba1 Mg6 Ni1 O8",
"formula_reduced": "BaMg6NiO8",
"formula_anonymous": "ABC6D8",
"energy": -95.40096095,
"energy_per_atom": -5.962560059375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.36396095,
"band_gap": 2.4594,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0000006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.694000Z",
"spacegroup": 123
},
{
"id": "mp-776229",
"created_at": "2022-09-04T14:39:23.148680Z",
"structure_string": "Ti16 N16 O8\n1.0\n8.192943 0.000000 0.000000\n-2.716444 7.758844 0.000000\n-2.735621 -3.876072 6.731503\nTi N O\n16 16 8\ndirect\n0.512925 0.499432 0.500969 Ti\n0.214071 0.759891 0.455721 Ti\n0.959122 0.208408 0.258402 Ti\n0.462095 0.712081 0.246178 Ti\n0.291200 0.238761 0.035536 Ti\n0.001561 0.009905 0.498570 Ti\n0.759499 0.964421 0.704032 Ti\n0.987580 0.499379 0.991793 Ti\n0.243907 0.544139 0.793707 Ti\n0.503436 0.008803 0.012270 Ti\n0.734844 0.451130 0.201115 Ti\n0.251054 0.035711 0.295593 Ti\n0.710290 0.750935 0.961799 Ti\n0.038863 0.797020 0.755288 Ti\n0.546143 0.288819 0.749371 Ti\n0.791149 0.250819 0.543617 Ti\n0.771947 0.723169 0.730950 N\n0.549814 0.509910 0.277151 N\n0.507260 0.771068 0.045451 N\n0.724015 0.231753 0.271308 N\n0.235728 0.771656 0.226043 N\n0.040352 0.051628 0.776209 N\n0.055431 0.278647 0.541642 N\n0.765213 0.223724 0.777454 N\n0.774605 0.550013 0.008702 N\n0.958244 0.953215 0.226050 N\n0.724690 0.957482 0.450224 N\n0.993950 0.541436 0.770265 N\n0.264529 0.988740 0.038870 N\n0.487373 0.222895 0.949105 N\n0.276976 0.034518 0.551127 N\n0.538579 0.268240 0.490402 N\n0.272146 0.761277 0.721621 O\n0.222452 0.276618 0.265563 O\n0.454264 0.732720 0.510583 O\n0.008189 0.458201 0.235535 O\n0.226033 0.448539 0.987348 O\n0.956096 0.723733 0.461209 O\n0.735009 0.009017 0.959076 O\n0.449368 0.492144 0.724147 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ti",
"N",
"O"
],
"chemical_system": "N-O-Ti",
"density": 4.338423654487512,
"density_atomic": 0.09347834058764205,
"volume": 427.9066118262699,
"volume_molar": 6.442284621381195,
"formula_full": "Ti16 N16 O8",
"formula_reduced": "Ti2N2O",
"formula_anonymous": "AB2C2",
"energy": -384.62965946,
"energy_per_atom": -9.615741486500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -373.3576594599999,
"band_gap": 1.0034,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004536,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.470000Z",
"spacegroup": 1
},
{
"id": "mp-675372",
"created_at": "2022-09-04T14:39:23.176049Z",
"structure_string": "Ca2 Zr8 O18\n1.0\n1.753525 15.683948 0.000000\n-1.753525 15.683948 0.000000\n0.000000 0.393074 6.490645\nCa Zr O\n2 8 18\ndirect\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.093143 0.093143 0.820903 Zr\n0.605376 0.605376 0.296840 Zr\n0.906857 0.906857 0.179097 Zr\n0.702659 0.702659 0.600949 Zr\n0.394624 0.394624 0.703160 Zr\n0.297341 0.297341 0.399051 Zr\n0.199616 0.199616 0.100415 Zr\n0.800384 0.800384 0.899585 Zr\n0.572508 0.572508 0.028623 O\n0.971615 0.971615 0.204071 O\n0.071461 0.071461 0.393482 O\n0.387834 0.387834 0.349816 O\n0.928539 0.928539 0.606518 O\n0.028385 0.028385 0.795929 O\n0.866880 0.866880 0.912158 O\n0.768804 0.768804 0.617543 O\n0.328465 0.328465 0.681331 O\n0.180926 0.180926 0.733920 O\n0.427492 0.427492 0.971377 O\n0.280095 0.280095 0.039345 O\n0.719905 0.719905 0.960655 O\n0.819074 0.819074 0.266080 O\n0.671535 0.671535 0.318669 O\n0.133120 0.133120 0.087842 O\n0.231196 0.231196 0.382457 O\n0.612166 0.612166 0.650184 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"Zr",
"O"
],
"chemical_system": "Ca-O-Zr",
"density": 5.106712278658967,
"density_atomic": 0.0784283039921505,
"volume": 357.01396785020853,
"volume_molar": 7.678529884571681,
"formula_full": "Ca2 Zr8 O18",
"formula_reduced": "CaZr4O9",
"formula_anonymous": "AB4C9",
"energy": -264.09083403,
"energy_per_atom": -9.431815501071428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.72483403,
"band_gap": 2.2314000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.002254,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.048000Z",
"spacegroup": 12
},
{
"id": "mp-3564",
"created_at": "2022-09-04T14:39:23.215299Z",
"structure_string": "Ba6 Sc12 O24\n1.0\n2.938670 4.963328 0.000000\n-2.938670 4.963328 0.000000\n0.000000 0.013130 20.740125\nBa Sc O\n6 12 24\ndirect\n0.942266 0.726576 0.137617 Ba\n0.273424 0.057734 0.362383 Ba\n0.057734 0.273424 0.862383 Ba\n0.726576 0.942266 0.637617 Ba\n0.607382 0.392618 0.250000 Ba\n0.392618 0.607382 0.750000 Ba\n0.958176 0.715845 0.447304 Sc\n0.284155 0.041824 0.052696 Sc\n0.041824 0.284155 0.552696 Sc\n0.715845 0.958176 0.947304 Sc\n0.616597 0.386965 0.070596 Sc\n0.613035 0.383403 0.429404 Sc\n0.383403 0.613035 0.929404 Sc\n0.386965 0.616597 0.570596 Sc\n0.939720 0.723311 0.304696 Sc\n0.276689 0.060280 0.195304 Sc\n0.060280 0.276689 0.695304 Sc\n0.723311 0.939720 0.804696 Sc\n0.817411 0.522222 0.375371 O\n0.477778 0.182589 0.124629 O\n0.182589 0.477778 0.624629 O\n0.522222 0.817411 0.875371 O\n0.073151 0.926849 0.250000 O\n0.926849 0.073151 0.750000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.130298 0.396888 0.248537 O\n0.603112 0.869702 0.251463 O\n0.869702 0.603112 0.751463 O\n0.396888 0.130298 0.748537 O\n0.270438 0.594261 0.376396 O\n0.405739 0.729562 0.123604 O\n0.729562 0.405739 0.623604 O\n0.594261 0.270438 0.876396 O\n0.292638 0.402544 0.496653 O\n0.597456 0.707362 0.003347 O\n0.250142 0.964117 0.618939 O\n0.035883 0.749858 0.881061 O\n0.749858 0.035883 0.381061 O\n0.964117 0.250142 0.118939 O\n0.402544 0.292638 0.996653 O\n0.707362 0.597456 0.503347 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Ba",
"Sc",
"O"
],
"chemical_system": "Ba-O-Sc",
"density": 4.796018798826116,
"density_atomic": 0.06941992328845059,
"volume": 605.0136331249382,
"volume_molar": 8.674945858088993,
"formula_full": "Ba6 Sc12 O24",
"formula_reduced": "BaSc2O4",
"formula_anonymous": "AB2C4",
"energy": -361.2198011500001,
"energy_per_atom": -8.600471455952382,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.73180115,
"band_gap": 3.6729,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001625,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.394000Z",
"spacegroup": 15
},
{
"id": "mp-1349923",
"created_at": "2022-09-04T14:39:23.288004Z",
"structure_string": "Zn6 Sb12 O24\n1.0\n6.523112 0.000000 0.000000\n3.250855 6.402458 0.000000\n0.350322 0.092625 17.134622\nZn Sb O\n6 12 24\ndirect\n0.600247 0.212222 0.083402 Zn\n0.441549 0.673464 0.339881 Zn\n0.117128 0.206237 0.165417 Zn\n0.721454 0.248316 0.652050 Zn\n0.571435 0.484860 0.496494 Zn\n0.835931 0.870850 0.792222 Zn\n0.129559 0.739043 0.177000 Sb\n0.016166 0.428998 0.357869 Sb\n0.049327 0.332589 0.995933 Sb\n0.631613 0.725324 0.171308 Sb\n0.519232 0.006349 0.534102 Sb\n0.306862 0.898135 0.717650 Sb\n0.045632 0.997483 0.464231 Sb\n0.779076 0.405501 0.826496 Sb\n0.677470 0.066808 0.298720 Sb\n0.340175 0.329002 0.822356 Sb\n0.982250 0.564448 0.626925 Sb\n0.310817 0.765153 0.941382 Sb\n0.271347 0.312185 0.077542 O\n0.992974 0.411664 0.243544 O\n0.876573 0.246421 0.074062 O\n0.672975 0.995579 0.161886 O\n0.719685 0.431827 0.391077 O\n0.427511 0.578619 0.232816 O\n0.283919 0.062287 0.621630 O\n0.624239 0.807801 0.285804 O\n0.295701 0.710110 0.443107 O\n0.292850 0.910191 0.139480 O\n0.181083 0.122605 0.384424 O\n0.010972 0.931110 0.267026 O\n0.957151 0.069302 0.731428 O\n0.799790 0.866907 0.599362 O\n0.750517 0.482803 0.590311 O\n0.491307 0.042360 0.770864 O\n0.584877 0.289241 0.896484 O\n0.798692 0.959495 0.409571 O\n0.532450 0.421319 0.748595 O\n0.529513 0.269195 0.558223 O\n0.243430 0.067473 0.941060 O\n0.123474 0.759728 0.853986 O\n0.866759 0.608178 0.737257 O\n0.596293 0.688819 0.877021 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Zn",
"Sb",
"O"
],
"chemical_system": "O-Sb-Zn",
"density": 5.192154511269011,
"density_atomic": 0.05869122698068615,
"volume": 715.6095069169567,
"volume_molar": 10.260717094876442,
"formula_full": "Zn6 Sb12 O24",
"formula_reduced": "Zn(SbO2)2",
"formula_anonymous": "AB2C4",
"energy": -244.91410566,
"energy_per_atom": -5.83128823,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -228.42610566,
"band_gap": 2.0461,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000488,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.694000Z",
"spacegroup": 1
},
{
"id": "mp-972112",
"created_at": "2022-09-04T14:39:09.636608Z",
"structure_string": "Sr4 Mg2 U2 O12\n1.0\n5.876014 0.000000 0.000000\n0.000000 5.851471 0.000000\n0.000000 5.806781 8.260353\nSr Mg U O\n4 2 2 12\ndirect\n0.031674 0.261377 0.747793 Sr\n0.531674 0.738623 0.752207 Sr\n0.468326 0.261377 0.247793 Sr\n0.968326 0.738623 0.252207 Sr\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 U\n0.500000 0.000000 0.000000 U\n0.720972 0.259045 0.456089 O\n0.784943 0.679657 0.540166 O\n0.279028 0.740955 0.543911 O\n0.980997 0.832399 0.746952 O\n0.480997 0.167601 0.753048 O\n0.779028 0.259045 0.956089 O\n0.284943 0.320343 0.959834 O\n0.715057 0.679657 0.040166 O\n0.220972 0.740955 0.043911 O\n0.519003 0.832399 0.246952 O\n0.019003 0.167601 0.253048 O\n0.215057 0.320343 0.459834 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"U",
"O"
],
"chemical_system": "Mg-O-Sr-U",
"density": 6.239133278427522,
"density_atomic": 0.07041797141238089,
"volume": 284.0184060809738,
"volume_molar": 8.551994099252322,
"formula_full": "Sr4 Mg2 U2 O12",
"formula_reduced": "Sr2MgUO6",
"formula_anonymous": "ABC2D6",
"energy": -161.56712993,
"energy_per_atom": -8.0783564965,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.32312993,
"band_gap": 2.1157,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.105000Z",
"spacegroup": 14
},
{
"id": "mp-764931",
"created_at": "2022-09-04T14:39:23.387276Z",
"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n10.417476 0.000000 0.021592\n0.000000 6.100445 0.000000\n0.029809 0.000000 14.315625\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.996023 0.499501 0.667157 Li\n0.999522 0.000838 0.999121 Li\n0.999522 0.499162 0.999121 Li\n0.997078 0.998697 0.333818 Li\n0.997078 0.501303 0.333818 Li\n0.996023 0.000499 0.667157 Li\n0.503066 0.999812 0.500472 Li\n0.503066 0.500188 0.500472 Li\n0.501458 0.999894 0.165454 Li\n0.501458 0.500106 0.165454 Li\n0.503192 0.999712 0.833705 Li\n0.503192 0.500288 0.833705 Li\n0.218474 0.750000 0.159275 Mn\n0.219209 0.750000 0.494028 Mn\n0.281903 0.250000 0.660648 Mn\n0.281327 0.250000 0.326384 Mn\n0.217330 0.750000 0.826655 Fe\n0.282735 0.250000 0.990681 Fe\n0.718887 0.750000 0.008449 Fe\n0.719327 0.750000 0.342027 Fe\n0.722770 0.750000 0.671274 Co\n0.780861 0.250000 0.839427 Co\n0.776997 0.250000 0.504828 Co\n0.780975 0.250000 0.172335 Co\n0.093072 0.250000 0.807463 P\n0.092829 0.250000 0.137747 P\n0.090025 0.250000 0.472912 P\n0.409126 0.750000 0.305392 P\n0.408757 0.750000 0.640079 P\n0.405456 0.750000 0.971712 P\n0.598101 0.250000 0.360539 P\n0.595490 0.250000 0.026772 P\n0.599248 0.250000 0.694797 P\n0.901936 0.750000 0.860321 P\n0.902350 0.750000 0.194460 P\n0.901785 0.750000 0.528155 P\n0.040511 0.750000 0.235789 O\n0.039940 0.750000 0.569283 O\n0.040821 0.750000 0.900723 O\n0.095563 0.250000 0.580319 O\n0.097524 0.250000 0.914632 O\n0.097168 0.250000 0.245319 O\n0.163461 0.048497 0.092453 O\n0.163461 0.451503 0.092453 O\n0.160224 0.048014 0.427489 O\n0.160224 0.451986 0.427489 O\n0.163956 0.046977 0.762868 O\n0.163956 0.453023 0.762868 O\n0.339706 0.547947 0.594155 O\n0.339706 0.952053 0.594155 O\n0.339156 0.547623 0.260862 O\n0.339156 0.952377 0.260862 O\n0.334288 0.547204 0.927731 O\n0.334288 0.952796 0.927731 O\n0.404531 0.750000 0.412992 O\n0.402813 0.750000 0.079135 O\n0.401821 0.750000 0.747376 O\n0.460378 0.250000 0.403030 O\n0.456500 0.250000 0.067207 O\n0.460285 0.250000 0.735260 O\n0.547556 0.750000 0.264318 O\n0.543664 0.750000 0.930319 O\n0.548885 0.750000 0.600241 O\n0.600768 0.250000 0.253121 O\n0.600033 0.250000 0.919372 O\n0.602376 0.250000 0.586512 O\n0.665864 0.047670 0.072042 O\n0.669139 0.047735 0.405598 O\n0.668300 0.046803 0.739973 O\n0.668300 0.453197 0.739973 O\n0.665864 0.452330 0.072042 O\n0.669139 0.452265 0.405598 O\n0.832263 0.545442 0.904725 O\n0.832263 0.954558 0.904725 O\n0.832511 0.545272 0.238926 O\n0.831288 0.546742 0.573428 O\n0.832511 0.954728 0.238926 O\n0.831288 0.953258 0.573428 O\n0.899225 0.750000 0.752371 O\n0.901126 0.750000 0.420617 O\n0.900279 0.750000 0.086865 O\n0.954486 0.250000 0.767170 O\n0.953286 0.250000 0.098441 O\n0.950500 0.250000 0.433279 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Li-Mn-O-P",
"density": 3.471238987237175,
"density_atomic": 0.09233084759181809,
"volume": 909.77178473821,
"volume_molar": 6.5223496990118095,
"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "Li3MnFeCo(PO4)3",
"formula_anonymous": "ABCD3E3F12",
"energy": -633.82381948,
"energy_per_atom": -7.54552166047619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -578.59981948,
"band_gap": 2.0595000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 47.9999991,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.727000Z",
"spacegroup": 6
},
{
"id": "mp-1032213",
"created_at": "2022-09-04T14:39:23.571086Z",
"structure_string": "Mg6 Nb1 Fe1 O8\n1.0\n8.817811 0.000000 -0.000000\n0.000000 4.326390 0.000000\n-0.000000 0.000000 4.326390\nMg Nb Fe O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.237468 0.000000 0.500000 Mg\n0.762532 0.000000 0.500000 Mg\n0.237468 0.500000 -0.000000 Mg\n0.762532 0.500000 0.000000 Mg\n0.500000 0.000000 -0.000000 Nb\n0.000000 0.000000 -0.000000 Fe\n0.254732 0.000000 0.000000 O\n0.745268 0.000000 -0.000000 O\n0.251006 0.500000 0.500000 O\n0.748994 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Nb",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-Nb-O",
"density": 4.251502152083077,
"density_atomic": 0.09694108238609955,
"volume": 165.04870387432615,
"volume_molar": 6.212165793667183,
"formula_full": "Mg6 Nb1 Fe1 O8",
"formula_reduced": "Mg6NbFeO8",
"formula_anonymous": "ABC6D8",
"energy": -108.06013572,
"energy_per_atom": -6.7537584825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.30813572,
"band_gap": 0.4918999999999993,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.0951322,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.763000Z",
"spacegroup": 123
},
{
"id": "mp-1180816",
"created_at": "2022-09-04T14:39:09.645282Z",
"structure_string": "K4 I4 O12\n1.0\n4.529756 6.412588 0.000000\n-4.529756 6.412588 0.000000\n0.000000 6.405844 6.430920\nK I O\n4 4 12\ndirect\n0.997207 0.002793 0.500000 K\n0.497253 0.502747 0.000000 K\n0.003598 0.996402 0.000000 K\n0.506561 0.493439 0.500000 K\n0.487165 0.977311 0.036850 I\n0.970903 0.490607 0.504579 I\n0.509393 0.029097 0.495421 I\n0.022689 0.512835 0.963150 I\n0.195049 0.736213 0.789374 O\n0.736850 0.195338 0.277901 O\n0.690560 0.774750 0.050283 O\n0.263787 0.804951 0.210626 O\n0.455811 0.037801 0.219453 O\n0.763562 0.689940 0.508820 O\n0.225250 0.309440 0.949717 O\n0.804662 0.263150 0.722099 O\n0.013300 0.474354 0.291131 O\n0.525646 0.986700 0.708869 O\n0.310060 0.236438 0.491180 O\n0.962199 0.544189 0.780547 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"K",
"I",
"O"
],
"chemical_system": "I-K-O",
"density": 3.8046401009166004,
"density_atomic": 0.05353265042858988,
"volume": 373.60376965977224,
"volume_molar": 11.249472446788829,
"formula_full": "K4 I4 O12",
"formula_reduced": "KIO3",
"formula_anonymous": "ABC3",
"energy": -97.12141356,
"energy_per_atom": -4.856070678,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.87741356,
"band_gap": 2.8130000000000006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008417,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.705000Z",
"spacegroup": 5
},
{
"id": "mp-767610",
"created_at": "2022-09-04T14:40:13.180810Z",
"structure_string": "Mn8 O12 F4\n1.0\n5.782289 0.000000 0.000000\n0.000000 6.370383 0.000000\n0.000000 0.000000 8.254903\nMn O F\n8 12 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.219021 0.750000 0.247908 Mn\n0.280979 0.250000 0.747908 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.719021 0.750000 0.252092 Mn\n0.780979 0.250000 0.752092 Mn\n0.028932 0.048162 0.766450 O\n0.028932 0.451838 0.766450 O\n0.197767 0.750000 0.016679 O\n0.302233 0.250000 0.516679 O\n0.471068 0.951838 0.266450 O\n0.471068 0.548162 0.266450 O\n0.528932 0.048162 0.733550 O\n0.528932 0.451838 0.733550 O\n0.697767 0.750000 0.483321 O\n0.802233 0.250000 0.983321 O\n0.971068 0.951838 0.233550 O\n0.971068 0.548162 0.233550 O\n0.218997 0.750000 0.483785 F\n0.281003 0.250000 0.983785 F\n0.718997 0.750000 0.016215 F\n0.781003 0.250000 0.516215 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 3.8636036296000618,
"density_atomic": 0.0789285145786623,
"volume": 304.0726172045332,
"volume_molar": 7.6298670919470695,
"formula_full": "Mn8 O12 F4",
"formula_reduced": "Mn2O3F",
"formula_anonymous": "AB2C3",
"energy": -189.03404802,
"energy_per_atom": -7.8764186675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.59804802,
"band_gap": 1.4567,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 28.0007796,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.042000Z",
"spacegroup": 62
}
]
}