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=11461",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=11459",
"results": [
{
"id": "mp-1226178",
"created_at": "2022-09-04T14:46:53.486506Z",
"structure_string": "Cr12 B1 P3\n1.0\n4.462446 0.000000 0.000000\n-2.166048 -6.326402 0.000000\n-2.191666 0.182559 -6.380707\nCr B P\n12 1 3\ndirect\n0.063495 0.029926 0.603371 Cr\n0.396965 0.947959 0.396701 Cr\n0.985294 0.384839 0.056616 Cr\n0.547579 0.618067 0.939087 Cr\n0.672839 0.014996 0.816697 Cr\n0.833378 0.976522 0.171436 Cr\n0.334857 0.173966 0.021593 Cr\n0.142275 0.815533 0.961694 Cr\n0.652500 0.676607 0.620019 Cr\n0.354932 0.332943 0.385299 Cr\n0.033527 0.404081 0.677588 Cr\n0.979483 0.628372 0.344134 Cr\n0.220681 0.750702 0.667480 B\n0.788544 0.248788 0.340678 P\n0.537174 0.329798 0.750677 P\n0.456478 0.666900 0.246930 P\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Cr",
"B",
"P"
],
"chemical_system": "B-Cr-P",
"density": 6.708018461398389,
"density_atomic": 0.08882217867224014,
"volume": 180.13518964718355,
"volume_molar": 6.779996674278963,
"formula_full": "Cr12 B1 P3",
"formula_reduced": "Cr12BP3",
"formula_anonymous": "AB3C12",
"energy": -143.57386749,
"energy_per_atom": -8.973366718125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.57386749,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033177,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.029000Z",
"spacegroup": 1
},
{
"id": "mp-760229",
"created_at": "2022-09-04T14:46:53.563576Z",
"structure_string": "Li12 Mn6 F36\n1.0\n8.467843 0.000000 0.000000\n4.058427 7.441460 0.000000\n0.736925 0.554298 10.085997\nLi Mn F\n12 6 36\ndirect\n0.474303 0.854872 0.456010 Li\n0.376070 0.687006 0.963661 Li\n0.333620 0.622627 0.530408 Li\n0.992228 0.715137 0.769106 Li\n0.984395 0.294010 0.229491 Li\n0.813214 0.194787 0.745983 Li\n0.639834 0.328900 0.036080 Li\n0.111401 0.543058 0.049949 Li\n0.546778 0.128456 0.552545 Li\n0.047522 0.354433 0.565084 Li\n0.725597 0.992350 0.273681 Li\n0.356902 0.048604 0.060770 Li\n0.664972 0.667239 0.707144 Mn\n0.004076 0.994680 0.496962 Mn\n0.663754 0.665660 0.206472 Mn\n0.997372 0.000813 0.000187 Mn\n0.336324 0.332746 0.797084 Mn\n0.331903 0.334961 0.295768 Mn\n0.927107 0.933750 0.661114 F\n0.925994 0.925408 0.155987 F\n0.584923 0.888593 0.609872 F\n0.760690 0.739889 0.829471 F\n0.586055 0.884905 0.113329 F\n0.729344 0.764766 0.333591 F\n0.233138 0.915369 0.553509 F\n0.886189 0.584496 0.617096 F\n0.451378 0.751277 0.801816 F\n0.230417 0.914510 0.055822 F\n0.889446 0.575048 0.122777 F\n0.447146 0.749031 0.298629 F\n0.565612 0.608241 0.572362 F\n0.080344 0.768248 0.938492 F\n0.741187 0.443519 0.791961 F\n0.582772 0.576220 0.076945 F\n0.089183 0.768576 0.443905 F\n0.751120 0.449171 0.299661 F\n0.246067 0.553556 0.699439 F\n0.922636 0.219324 0.567861 F\n0.407994 0.426775 0.929951 F\n0.251056 0.547474 0.199340 F\n0.921350 0.222226 0.068585 F\n0.417703 0.403961 0.427863 F\n0.557820 0.250296 0.705069 F\n0.115754 0.424252 0.884222 F\n0.768875 0.097759 0.937042 F\n0.551051 0.242963 0.198817 F\n0.116916 0.405281 0.387041 F\n0.773878 0.066213 0.437809 F\n0.267921 0.245869 0.663783 F\n0.413801 0.121551 0.892876 F\n0.235543 0.261560 0.165051 F\n0.426369 0.108546 0.386974 F\n0.059269 0.075644 0.841798 F\n0.066269 0.078900 0.341248 F\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.865837859707831,
"density_atomic": 0.08496576583396515,
"volume": 635.5500885559422,
"volume_molar": 7.087726098730276,
"formula_full": "Li12 Mn6 F36",
"formula_reduced": "Li2MnF6",
"formula_anonymous": "AB2C6",
"energy": -300.13503544,
"energy_per_atom": -5.558056211851852,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.49503544,
"band_gap": 2.084,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0005095,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.820000Z",
"spacegroup": 1
},
{
"id": "mp-1173745",
"created_at": "2022-09-04T14:46:55.419645Z",
"structure_string": "Na6 Ga5 Si7 H15 O32\n1.0\n8.881514 0.000000 0.000000\n-0.142113 9.290846 0.000000\n-0.183543 -0.097224 9.341427\nNa Ga Si H O\n6 5 7 15 32\ndirect\n0.351275 0.380338 0.375967 Na\n0.348330 0.639615 0.619207 Na\n0.624987 0.655498 0.344922 Na\n0.594304 0.312970 0.665166 Na\n0.881818 0.159400 0.145174 Na\n0.026011 0.955044 0.946556 Na\n0.034548 0.260672 0.507391 Ga\n0.353592 0.966262 0.801280 Ga\n0.459066 0.004053 0.233029 Ga\n0.752455 0.497610 0.001297 Ga\n0.765630 0.996880 0.495810 Ga\n0.000994 0.501876 0.745631 Si\n0.248402 0.493338 0.996105 Si\n0.251192 0.991608 0.500920 Si\n0.481670 0.245973 0.995112 Si\n0.492895 0.737504 0.007230 Si\n0.020570 0.498151 0.250066 Si\n0.010963 0.735942 0.493559 Si\n0.171247 0.119624 0.189897 H\n0.332663 0.681824 0.315216 H\n0.321136 0.324545 0.683646 H\n0.601192 0.278796 0.268887 H\n0.582327 0.779505 0.781966 H\n0.780923 0.229258 0.396715 H\n0.722756 0.729475 0.612531 H\n0.731253 0.392877 0.280309 H\n0.721529 0.614977 0.729767 H\n0.781402 0.785022 0.096790 H\n0.767938 0.215071 0.897407 H\n0.719012 0.918816 0.256500 H\n0.740412 0.072899 0.733647 H\n0.931985 0.824586 0.183474 H\n0.922430 0.206228 0.821643 H\n0.084366 0.376932 0.357031 O\n0.045078 0.624871 0.625819 O\n0.111568 0.111738 0.102460 O\n0.203231 0.851378 0.837440 O\n0.143884 0.543025 0.130198 O\n0.141146 0.466244 0.854616 O\n0.147651 0.844914 0.457281 O\n0.137397 0.108538 0.571935 O\n0.320071 0.064673 0.355797 O\n0.389036 0.945917 0.604733 O\n0.347660 0.355032 0.043922 O\n0.373941 0.613835 0.955253 O\n0.388162 0.617289 0.377093 O\n0.364168 0.390117 0.614697 O\n0.430258 0.843399 0.126894 O\n0.436220 0.141344 0.863643 O\n0.540628 0.164400 0.142849 O\n0.541545 0.835636 0.865746 O\n0.653235 0.345433 0.341393 O\n0.650318 0.664776 0.662713 O\n0.649229 0.657964 0.067094 O\n0.633567 0.340616 0.942685 O\n0.644568 0.940344 0.333219 O\n0.678446 0.080236 0.645441 O\n0.856332 0.823344 0.528536 O\n0.865164 0.157880 0.409371 O\n0.863665 0.442249 0.164593 O\n0.857186 0.554663 0.841392 O\n0.847949 0.867956 0.130612 O\n0.853829 0.148982 0.881045 O\n0.970827 0.642626 0.343573 O\n0.947969 0.354409 0.660110 O\n",
"nsites": 65,
"nelements": 5,
"elements": [
"Na",
"Ga",
"Si",
"H",
"O"
],
"chemical_system": "Ga-H-Na-O-Si",
"density": 2.607170428646632,
"density_atomic": 0.08432529440651573,
"volume": 770.8244656300602,
"volume_molar": 7.14155912811693,
"formula_full": "Na6 Ga5 Si7 H15 O32",
"formula_reduced": "Na6Ga5Si7H15O32",
"formula_anonymous": "A5B6C7D15E32",
"energy": -408.77388366,
"energy_per_atom": -6.288828979384616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -386.78988366,
"band_gap": 1.426,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023919,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.999000Z",
"spacegroup": 1
},
{
"id": "mp-1177532",
"created_at": "2022-09-04T14:46:53.651343Z",
"structure_string": "Li6 V6 P16 O58\n1.0\n9.751211 0.000000 0.000000\n-4.859112 -8.455329 0.000000\n-0.129324 0.000558 -14.513057\nLi V P O\n6 6 16 58\ndirect\n0.083615 0.311246 0.448325 Li\n0.691113 0.920616 0.932208 Li\n0.680045 0.767422 0.450656 Li\n0.289449 0.078625 0.053950 Li\n0.781934 0.702808 0.043802 Li\n0.019333 0.960796 0.514363 Li\n0.432264 0.430594 0.747841 V\n0.561304 0.563190 0.252575 V\n0.432041 0.995105 0.255587 V\n0.566544 0.006943 0.743403 V\n0.000783 0.563838 0.752482 V\n0.999137 0.437929 0.250113 V\n0.082232 0.775757 0.163807 P\n0.216512 0.913768 0.665806 P\n0.084089 0.310421 0.658297 P\n0.341102 0.670978 0.865133 P\n0.334810 0.665369 0.367621 P\n0.224089 0.314528 0.160132 P\n0.304506 0.222025 0.339791 P\n0.675135 0.907445 0.154072 P\n0.319812 0.090688 0.841995 P\n0.688972 0.775835 0.658470 P\n0.774808 0.684157 0.835166 P\n0.668933 0.339218 0.633655 P\n0.662372 0.331844 0.137616 P\n0.915621 0.693765 0.344508 P\n0.779709 0.082232 0.331525 P\n0.916719 0.221797 0.837860 P\n0.992174 0.787153 0.428066 O\n0.084558 0.738468 0.671649 O\n0.256436 0.017748 0.932605 O\n0.253246 0.919094 0.165834 O\n0.091715 0.621595 0.181660 O\n0.186889 0.660245 0.822593 O\n0.083449 0.467465 0.673262 O\n0.999463 0.215265 0.921511 O\n0.084922 0.347892 0.170836 O\n0.327526 0.811818 0.324460 O\n0.379855 0.920117 0.673513 O\n0.186203 0.513038 0.329564 O\n0.347868 0.668692 0.967180 O\n0.350546 0.669587 0.469368 O\n0.349054 0.529192 0.817585 O\n0.516647 0.899020 0.181146 O\n0.485403 0.824314 0.824438 O\n0.257406 0.344575 0.669279 O\n0.203317 0.202868 0.247689 O\n0.208623 0.209224 0.421391 O\n0.230008 0.235633 0.075262 O\n0.379847 0.474685 0.180390 O\n0.487590 0.674972 0.322848 O\n0.343916 0.259862 0.830135 O\n0.536338 0.615477 0.668341 O\n0.650833 0.911940 0.668834 O\n0.199038 0.989658 0.760755 O\n0.199328 0.997310 0.585102 O\n0.784289 0.983825 0.408346 O\n0.346455 0.088068 0.331326 O\n0.461461 0.383249 0.328747 O\n0.660180 0.741024 0.167160 O\n0.517721 0.331449 0.676574 O\n0.622202 0.525181 0.819011 O\n0.765618 0.765372 0.920809 O\n0.778307 0.796027 0.571288 O\n0.798973 0.795887 0.747129 O\n0.739109 0.655042 0.336694 O\n0.516187 0.179236 0.175571 O\n0.479254 0.099065 0.818611 O\n0.660491 0.478304 0.183693 O\n0.669699 0.346337 0.036131 O\n0.672161 0.341499 0.531776 O\n0.814021 0.483406 0.681206 O\n0.619359 0.083530 0.323473 O\n0.670525 0.187776 0.674922 O\n0.918592 0.658553 0.834817 O\n0.999001 0.797431 0.253417 O\n0.991970 0.767736 0.079682 O\n0.921169 0.537872 0.329218 O\n0.813521 0.337792 0.184226 O\n0.913772 0.379259 0.822035 O\n0.741467 0.082305 0.832093 O\n0.733182 0.971972 0.061372 O\n0.799377 0.017948 0.232786 O\n0.917993 0.255922 0.336246 O\n0.014590 0.230925 0.568643 O\n0.991046 0.197497 0.743037 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.4574265790008574,
"density_atomic": 0.07187047009288833,
"volume": 1196.5971544203078,
"volume_molar": 8.379158717365756,
"formula_full": "Li6 V6 P16 O58",
"formula_reduced": "Li3V3P8O29",
"formula_anonymous": "A3B3C8D29",
"energy": -656.71429407,
"energy_per_atom": -7.636212721744187,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -606.66829407,
"band_gap": 0.2996999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009301,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.729000Z",
"spacegroup": 1
},
{
"id": "mp-1277718",
"created_at": "2022-09-04T14:46:53.717439Z",
"structure_string": "Cr4 O1 F11\n1.0\n-5.101956 -0.015438 0.010127\n2.536906 -4.694250 -0.026646\n-0.024233 -2.694379 8.357102\nCr O F\n4 1 11\ndirect\n0.498697 0.982756 0.491721 Cr\n0.999446 0.000937 0.000249 Cr\n0.250548 0.504892 0.253628 Cr\n0.748066 0.496660 0.747611 Cr\n0.501019 0.760517 0.380681 O\n0.990054 0.747897 0.873907 F\n0.564914 0.752801 0.682939 F\n0.567048 0.752666 0.069109 F\n0.007127 0.252485 0.125933 F\n0.508031 0.243576 0.621849 F\n0.933544 0.249076 0.814985 F\n0.433095 0.250974 0.932063 F\n0.930415 0.251982 0.436725 F\n0.433606 0.248336 0.319730 F\n0.068199 0.750630 0.564001 F\n0.066194 0.753815 0.184868 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Cr",
"O",
"F"
],
"chemical_system": "Cr-F-O",
"density": 3.5809176787778543,
"density_atomic": 0.07969135166972496,
"volume": 200.77460934921572,
"volume_molar": 7.5568309908436815,
"formula_full": "Cr4 O1 F11",
"formula_reduced": "Cr4OF11",
"formula_anonymous": "AB4C11",
"energy": -110.62881291,
"energy_per_atom": -6.914300806875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.86381291,
"band_gap": 1.0593,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.0016219,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.447000Z",
"spacegroup": 1
},
{
"id": "mp-684802",
"created_at": "2022-09-04T14:46:53.788224Z",
"structure_string": "Sr8 La3 Ru3 O21\n1.0\n5.772183 0.000000 0.000000\n-2.874075 6.334912 0.000000\n-0.046423 -2.488739 14.653629\nSr La Ru O\n8 3 3 21\ndirect\n0.796542 0.543732 0.067350 Sr\n0.493979 0.988411 0.127997 Sr\n0.181923 0.357961 0.208180 Sr\n0.127150 0.200341 0.728837 Sr\n0.841946 0.681481 0.545051 Sr\n0.823633 0.646697 0.787093 Sr\n0.565523 0.102931 0.582083 Sr\n0.248339 0.469679 0.947737 Sr\n0.183950 0.357153 0.455036 La\n0.910243 0.826668 0.317134 La\n0.509459 0.006200 0.873221 La\n0.995553 0.996441 0.997581 Ru\n0.656263 0.318950 0.329473 Ru\n0.326641 0.654928 0.662076 Ru\n0.685961 0.403377 0.208583 O\n0.843985 0.201704 0.018301 O\n0.347230 0.208995 0.026016 O\n0.243286 0.616635 0.113769 O\n0.351459 0.709813 0.536812 O\n0.530077 0.547674 0.361815 O\n0.009195 0.543024 0.361862 O\n0.308389 0.111140 0.297320 O\n0.790605 0.109834 0.291612 O\n0.967623 0.947301 0.122479 O\n0.980156 0.995798 0.466302 O\n0.007801 0.057484 0.869990 O\n0.193662 0.874391 0.687147 O\n0.678479 0.879215 0.691587 O\n0.981145 0.425032 0.628454 O\n0.450980 0.429829 0.626205 O\n0.639167 0.291500 0.454669 O\n0.575618 0.297351 0.821350 O\n0.653705 0.771370 0.963856 O\n0.120625 0.779884 0.955839 O\n0.294883 0.607422 0.790892 O\n",
"nsites": 35,
"nelements": 4,
"elements": [
"Sr",
"La",
"Ru",
"O"
],
"chemical_system": "La-O-Ru-Sr",
"density": 5.4445726421009875,
"density_atomic": 0.06531939817600119,
"volume": 535.8285743186661,
"volume_molar": 9.219528850791797,
"formula_full": "Sr8 La3 Ru3 O21",
"formula_reduced": "Sr8La3(RuO7)3",
"formula_anonymous": "A3B3C8D21",
"energy": -256.61280645,
"energy_per_atom": -7.33179447,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -242.18580645,
"band_gap": 0.1979000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0109021,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.556000Z",
"spacegroup": 1
},
{
"id": "mp-658943",
"created_at": "2022-09-04T14:46:53.780509Z",
"structure_string": "Si8 H100 C40 N4\n1.0\n13.128778 0.000000 0.000000\n0.000000 9.084852 0.000000\n0.000000 4.542081 12.650059\nSi H C N\n8 100 40 4\ndirect\n0.915093 0.836136 0.220081 Si\n0.428946 0.898599 0.508533 Si\n0.069032 0.901095 0.010777 Si\n0.571756 0.092986 0.496279 Si\n0.926736 0.096839 0.994954 Si\n0.582312 0.829963 0.719376 Si\n0.078857 0.164847 0.784128 Si\n0.422077 0.164578 0.281243 Si\n0.152719 0.315772 0.935702 H\n0.606163 0.858810 0.939446 H\n0.392382 0.142963 0.056572 H\n0.512282 0.710117 0.438268 H\n0.491907 0.291334 0.562477 H\n0.761647 0.064610 0.510029 H\n0.919285 0.940008 0.775439 H\n0.810248 0.586661 0.400285 H\n0.840125 0.685608 0.066358 H\n0.790117 0.974682 0.920013 H\n0.741385 0.478947 0.338766 H\n0.248431 0.458625 0.858365 H\n0.724537 0.187337 0.381715 H\n0.009966 0.291816 0.055899 H\n0.519171 0.527961 0.688711 H\n0.340379 0.316557 0.435889 H\n0.988537 0.204959 0.498881 H\n0.760661 0.485013 0.840211 H\n0.911906 0.376230 0.964607 H\n0.981531 0.517413 0.191994 H\n0.272675 0.821175 0.617018 H\n0.470365 0.512513 0.172474 H\n0.080932 0.064143 0.228656 H\n0.158203 0.749111 0.404026 H\n0.410970 0.621781 0.531376 H\n0.241909 0.515009 0.163704 H\n0.933100 0.662391 0.461039 H\n0.404232 0.021882 0.869519 H\n0.265335 0.254130 0.883869 H\n0.258442 0.461044 0.357352 H\n0.010812 0.796378 0.497727 H\n0.667162 0.932535 0.727578 H\n0.350618 0.778997 0.764151 H\n0.110796 0.134281 0.561363 H\n0.426225 0.334656 0.041462 H\n0.877243 0.260736 0.097467 H\n0.746631 0.537563 0.641157 H\n0.021563 0.904859 0.699743 H\n0.226054 0.818538 0.122866 H\n0.907424 0.977213 0.636502 H\n0.853002 0.215374 0.734545 H\n0.975997 0.482547 0.327637 H\n0.830961 0.932454 0.226390 H\n0.235473 0.251216 0.381777 H\n0.844016 0.246419 0.602500 H\n0.493996 0.791063 0.000281 H\n0.332004 0.068743 0.270548 H\n0.657065 0.690273 0.563311 H\n0.737127 0.067486 0.010746 H\n0.886181 0.393893 0.266498 H\n0.414782 0.622397 0.850392 H\n0.891067 0.857734 0.437545 H\n0.588270 0.386605 0.463547 H\n0.415607 0.061573 0.729749 H\n0.114999 0.611649 0.735244 H\n0.656918 0.254030 0.095814 H\n0.651173 0.214902 0.233030 H\n0.715602 0.687448 0.310536 H\n0.571763 0.669221 0.959982 H\n0.088835 0.614960 0.033408 H\n0.578037 0.941015 0.270646 H\n0.784806 0.686141 0.816929 H\n0.288480 0.027700 0.579626 H\n0.775111 0.178597 0.882924 H\n0.283312 0.319687 0.683046 H\n0.528028 0.485774 0.825136 H\n0.086566 0.615049 0.357038 H\n0.018906 0.472104 0.809998 H\n0.172925 0.065596 0.772308 H\n0.309183 0.418503 0.092987 H\n0.257996 0.936583 0.986498 H\n0.242281 0.928167 0.487517 H\n0.730062 0.743108 0.121664 H\n0.977938 0.095521 0.299942 H\n0.986982 0.705181 0.943319 H\n0.384681 0.607968 0.237565 H\n0.909950 0.381891 0.648575 H\n0.149503 0.790146 0.261253 H\n0.689460 0.589349 0.901186 H\n0.093038 0.019692 0.366376 H\n0.379629 0.735137 0.400439 H\n0.527203 0.088272 0.803555 H\n0.188834 0.421013 0.596244 H\n0.506295 0.208730 0.998672 H\n0.753131 0.546829 0.139508 H\n0.713792 0.981400 0.419277 H\n0.593101 0.980107 0.131817 H\n0.216195 0.026011 0.077848 H\n0.615500 0.391629 0.765299 H\n0.479844 0.907873 0.198485 H\n0.586026 0.377361 0.144445 H\n0.482489 0.472564 0.313298 H\n0.622022 0.265326 0.592307 H\n0.341371 0.747740 0.901000 H\n0.023808 0.517236 0.670452 H\n0.211419 0.319496 0.185578 H\n0.264097 0.520654 0.660033 H\n0.068538 0.331648 0.539034 H\n0.119301 0.730082 0.903250 H\n0.765191 0.739350 0.618981 H\n0.609480 0.258363 0.162299 C\n0.043359 0.209058 0.565594 C\n0.041832 0.008733 0.304855 C\n0.774593 0.599015 0.324361 C\n0.543170 0.991220 0.193570 C\n0.723493 0.590242 0.828923 C\n0.567581 0.279600 0.528421 C\n0.931987 0.280296 0.029682 C\n0.491502 0.846594 0.831096 C\n0.201683 0.917797 0.055954 C\n0.457480 0.216284 0.058529 C\n0.648353 0.637668 0.739573 C\n0.892100 0.256091 0.666205 C\n0.355919 0.361890 0.262815 C\n0.855698 0.637192 0.238073 C\n0.956482 0.980390 0.696580 C\n0.457688 0.012878 0.808671 C\n0.107791 0.744900 0.339609 C\n0.508736 0.154487 0.174026 C\n0.927688 0.506043 0.252727 C\n0.568946 0.504258 0.753126 C\n0.953105 0.789616 0.438096 C\n0.429291 0.499519 0.247396 C\n0.206309 0.346600 0.861759 C\n0.224389 0.409546 0.669103 C\n0.431807 0.720369 0.467972 C\n0.987068 0.155380 0.669100 C\n0.149474 0.364669 0.760368 C\n0.294218 0.924556 0.549975 C\n0.792354 0.076531 0.947191 C\n0.700686 0.080546 0.447403 C\n0.540733 0.785236 0.936096 C\n0.709262 0.651142 0.637809 C\n0.396665 0.738768 0.838598 C\n0.067936 0.723898 0.971863 C\n0.074940 0.498965 0.742497 C\n0.278599 0.402015 0.171335 C\n0.006215 0.843916 0.330152 C\n0.790338 0.656365 0.131767 C\n0.294300 0.351481 0.365462 C\n0.024917 0.075948 0.910084 N\n0.531476 0.922421 0.590923 N\n0.472808 0.081167 0.404357 N\n0.974719 0.925221 0.093962 N\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Si",
"H",
"C",
"N"
],
"chemical_system": "C-H-N-Si",
"density": 0.9486102055653841,
"density_atomic": 0.10074160727051354,
"volume": 1508.8105512536276,
"volume_molar": 5.977808894620092,
"formula_full": "Si8 H100 C40 N4",
"formula_reduced": "Si2H25C10N",
"formula_anonymous": "AB2C10D25",
"energy": -814.26023978,
"energy_per_atom": -5.356975261710526,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -812.81623978,
"band_gap": 4.493399999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0035321,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.636000Z",
"spacegroup": 1
},
{
"id": "mp-759753",
"created_at": "2022-09-04T14:46:53.790604Z",
"structure_string": "Li6 V3 Cr3 P12 O42\n1.0\n7.021774 0.000000 0.000000\n-0.011399 8.223257 0.000000\n-2.333721 -0.016828 13.844088\nLi V Cr P O\n6 3 3 12 42\ndirect\n0.382764 0.862825 0.059018 Li\n0.951291 0.362937 0.274525 Li\n0.715432 0.862896 0.392042 Li\n0.284188 0.362593 0.607889 Li\n0.048903 0.863174 0.725699 Li\n0.617155 0.362868 0.940917 Li\n0.990082 0.999482 0.261169 V\n0.676400 0.499591 0.405264 V\n0.009473 0.499674 0.739105 V\n0.343443 0.500039 0.071197 Cr\n0.322726 0.999959 0.595618 Cr\n0.656470 0.999986 0.928612 Cr\n0.609920 0.180691 0.132940 P\n0.984787 0.783092 0.070156 P\n0.347814 0.284913 0.261835 P\n0.721134 0.679582 0.199505 P\n0.318960 0.785100 0.404603 P\n0.056801 0.680779 0.533321 P\n0.945598 0.179835 0.466993 P\n0.680526 0.282340 0.595777 P\n0.279029 0.179492 0.800022 P\n0.650930 0.785686 0.737401 P\n0.015383 0.282718 0.929586 P\n0.390337 0.680551 0.866933 P\n0.163530 0.323136 0.017934 O\n0.159769 0.693094 0.043619 O\n0.051584 0.933542 0.131948 O\n0.580182 0.037981 0.061866 O\n0.573017 0.346230 0.082435 O\n0.525611 0.678374 0.132297 O\n0.284312 0.434809 0.199905 O\n0.444666 0.151924 0.198153 O\n0.888495 0.651823 0.134835 O\n0.174288 0.197001 0.289720 O\n0.167992 0.823396 0.316485 O\n0.805933 0.179840 0.200230 O\n0.755894 0.843970 0.250622 O\n0.753672 0.536938 0.270803 O\n0.498717 0.323371 0.350058 O\n0.492342 0.696863 0.376853 O\n0.221959 0.652033 0.468193 O\n0.382728 0.934937 0.466783 O\n0.140787 0.178659 0.534324 O\n0.912968 0.037170 0.395543 O\n0.910394 0.344166 0.416087 O\n0.093571 0.846125 0.584092 O\n0.086893 0.538471 0.604751 O\n0.860720 0.679682 0.466203 O\n0.614668 0.433153 0.534644 O\n0.777959 0.151664 0.531594 O\n0.506324 0.192756 0.622963 O\n0.501780 0.824134 0.649014 O\n0.247015 0.036514 0.728982 O\n0.244173 0.344112 0.749262 O\n0.193903 0.679577 0.799824 O\n0.830668 0.322448 0.683808 O\n0.825053 0.697145 0.710106 O\n0.111489 0.151608 0.864747 O\n0.555290 0.652046 0.801710 O\n0.715641 0.935063 0.800010 O\n0.474313 0.178453 0.867556 O\n0.426910 0.846177 0.917615 O\n0.419791 0.538013 0.938032 O\n0.948754 0.433266 0.868098 O\n0.840235 0.192999 0.956217 O\n0.836470 0.823275 0.981954 O\n",
"nsites": 66,
"nelements": 5,
"elements": [
"Li",
"V",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P-V",
"density": 2.8959682880558284,
"density_atomic": 0.08256364799517317,
"volume": 799.3832831109702,
"volume_molar": 7.2939373516442325,
"formula_full": "Li6 V3 Cr3 P12 O42",
"formula_reduced": "Li2VCr(P2O7)2",
"formula_anonymous": "ABC2D4E14",
"energy": -519.03846514,
"energy_per_atom": -7.864219168787878,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -479.08746514,
"band_gap": 2.1774,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.0955868,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.597000Z",
"spacegroup": 1
},
{
"id": "mp-1225480",
"created_at": "2022-09-04T14:46:53.806504Z",
"structure_string": "K8 Ti4 C16 O45\n1.0\n-9.932963 0.000000 0.000000\n2.224169 11.061906 0.000000\n-0.657854 -4.389024 -10.811336\nK Ti C O\n8 4 16 45\ndirect\n0.732111 0.464276 0.225491 K\n0.269925 0.552975 0.782110 K\n0.001199 0.005989 0.008234 K\n0.084167 0.374963 0.055336 K\n0.920284 0.632796 0.951458 K\n0.323017 0.206932 0.247042 K\n0.687981 0.792036 0.747439 K\n0.976055 0.096749 0.615516 K\n0.335824 0.808107 0.535949 Ti\n0.665186 0.191365 0.463934 Ti\n0.456629 0.896983 0.279852 Ti\n0.544116 0.101527 0.720431 Ti\n0.251135 0.708720 0.101560 C\n0.750382 0.291946 0.899558 C\n0.140984 0.766159 0.720850 C\n0.853986 0.236521 0.277716 C\n0.674318 0.833550 0.088005 C\n0.327511 0.166801 0.912614 C\n0.214059 0.844964 0.132683 C\n0.788379 0.155820 0.868322 C\n0.266375 0.536082 0.351305 C\n0.734910 0.462898 0.652582 C\n0.419305 0.562500 0.396592 C\n0.580905 0.435957 0.606327 C\n0.084604 0.856156 0.669555 C\n0.916367 0.149915 0.329210 C\n0.692356 0.773621 0.187346 C\n0.305034 0.220286 0.809876 C\n0.110153 0.857564 0.089599 O\n0.896060 0.144458 0.906902 O\n0.614882 0.810994 0.282351 O\n0.388919 0.190635 0.718939 O\n0.087703 0.743387 0.810534 O\n0.905673 0.261317 0.188397 O\n0.356413 0.712949 0.162708 O\n0.644457 0.286866 0.838981 O\n0.770946 0.696415 0.169013 O\n0.214669 0.285191 0.820417 O\n0.209715 0.636127 0.403427 O\n0.792346 0.363741 0.598300 O\n0.491907 0.480018 0.347795 O\n0.508720 0.518748 0.655093 O\n0.225231 0.182993 0.500774 O\n0.759446 0.889923 0.521455 O\n0.566575 0.884685 0.106857 O\n0.435744 0.116329 0.894069 O\n0.976780 0.896816 0.708470 O\n0.024208 0.111862 0.289755 O\n0.758247 0.825721 0.003411 O\n0.245475 0.177456 0.998898 O\n0.456797 0.675284 0.484824 O\n0.542674 0.323115 0.518790 O\n0.454706 0.930114 0.655195 O\n0.544410 0.070622 0.347789 O\n0.304165 0.940134 0.207301 O\n0.699625 0.059749 0.793227 O\n0.010704 0.582070 0.288920 O\n0.016238 0.367748 0.680325 O\n0.374142 0.873471 0.413006 O\n0.632135 0.124508 0.588415 O\n0.182199 0.609299 0.022688 O\n0.822481 0.391641 0.975042 O\n0.544326 0.170189 0.082067 O\n0.463056 0.827852 0.915640 O\n0.162151 0.884317 0.586635 O\n0.842678 0.125181 0.416789 O\n0.215244 0.428215 0.273384 O\n0.783178 0.569759 0.732988 O\n0.246036 0.723062 0.661131 O\n0.748008 0.276950 0.337895 O\n0.215274 0.298764 0.537938 O\n0.487569 0.473794 0.037642 O\n0.509533 0.524572 0.960232 O\n",
"nsites": 73,
"nelements": 4,
"elements": [
"K",
"Ti",
"C",
"O"
],
"chemical_system": "C-K-O-Ti",
"density": 1.9799145176169408,
"density_atomic": 0.06145181492726221,
"volume": 1187.9226038548554,
"volume_molar": 9.799776893698162,
"formula_full": "K8 Ti4 C16 O45",
"formula_reduced": "K8Ti4C16O45",
"formula_anonymous": "A4B8C16D45",
"energy": -514.13715341,
"energy_per_atom": -7.042974704246575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -506.89215341,
"band_gap": 0.3584,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.839000Z",
"spacegroup": 1
},
{
"id": "mp-1228243",
"created_at": "2022-09-04T14:46:53.849455Z",
"structure_string": "Ba4 Sr2 Y3 Sb3 O18\n1.0\n5.993008 0.000000 0.000000\n-0.006663 5.999715 0.000000\n-2.990861 -2.980408 12.724574\nBa Sr Y Sb O\n4 2 3 3 18\ndirect\n0.250788 0.249813 0.000410 Ba\n0.917152 0.917180 0.334368 Ba\n0.582608 0.582413 0.664879 Ba\n0.749360 0.751210 0.000838 Ba\n0.410888 0.420828 0.335737 Sr\n0.078117 0.088129 0.670560 Sr\n0.166594 0.666553 0.832342 Y\n0.833091 0.333896 0.167951 Y\n0.499692 0.000217 0.500141 Y\n0.000435 0.499992 0.500122 Sb\n0.666011 0.165767 0.831943 Sb\n0.333989 0.834109 0.167784 Sb\n0.894956 0.921032 0.831262 O\n0.559866 0.586501 0.169140 O\n0.226838 0.252933 0.500638 O\n0.089030 0.590638 0.657296 O\n0.754919 0.254565 0.990266 O\n0.422209 0.924229 0.325294 O\n0.775585 0.748051 0.500806 O\n0.437730 0.410660 0.831497 O\n0.109257 0.082662 0.168870 O\n0.576833 0.077880 0.674581 O\n0.245000 0.745716 0.009407 O\n0.910430 0.411666 0.342311 O\n0.577029 0.056994 0.160631 O\n0.247260 0.715813 0.489816 O\n0.912452 0.383797 0.822791 O\n0.421084 0.942915 0.837246 O\n0.093423 0.607884 0.174776 O\n0.757373 0.275955 0.506295 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Y",
"Sb",
"O"
],
"chemical_system": "Ba-O-Sb-Sr-Y",
"density": 5.968613023739477,
"density_atomic": 0.06556959854454235,
"volume": 457.52910900652506,
"volume_molar": 9.184348987448924,
"formula_full": "Ba4 Sr2 Y3 Sb3 O18",
"formula_reduced": "Ba4Sr2Y3(SbO6)3",
"formula_anonymous": "A2B3C3D4E18",
"energy": -223.9929797,
"energy_per_atom": -7.466432656666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.6269797,
"band_gap": 3.9096,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0051039,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.350000Z",
"spacegroup": 1
},
{
"id": "mp-753008",
"created_at": "2022-09-04T14:46:53.872415Z",
"structure_string": "Li13 Fe2 O12\n1.0\n5.561197 0.000000 0.000000\n-0.028609 5.625734 0.000000\n-0.241991 -0.023619 7.944525\nLi Fe O\n13 2 12\ndirect\n0.700983 0.116201 0.635814 Li\n0.371697 0.187194 0.891898 Li\n0.042468 0.222761 0.288064 Li\n0.815478 0.391393 0.895973 Li\n0.482309 0.317117 0.198365 Li\n0.129668 0.309380 0.605660 Li\n0.925789 0.636638 0.409020 Li\n0.490581 0.712331 0.771483 Li\n0.164898 0.622615 0.108448 Li\n0.000283 0.786851 0.717425 Li\n0.582985 0.811102 0.081271 Li\n0.282230 0.880988 0.390128 Li\n0.698749 0.986636 0.353208 Li\n0.510894 0.496596 0.495046 Fe\n0.988685 0.003525 0.003617 Fe\n0.986175 0.129924 0.782436 O\n0.690402 0.145763 0.053589 O\n0.346126 0.216232 0.416826 O\n0.520487 0.374127 0.719288 O\n0.156354 0.286141 0.071180 O\n0.799453 0.321045 0.441271 O\n0.217803 0.644393 0.558040 O\n0.828051 0.727284 0.927275 O\n0.483367 0.644523 0.277852 O\n0.691292 0.778017 0.562144 O\n0.283737 0.852403 0.948107 O\n0.997177 0.881132 0.233168 O\n",
"nsites": 27,
"nelements": 3,
"elements": [
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 2.631704291621671,
"density_atomic": 0.10862964358997651,
"volume": 248.55093975924035,
"volume_molar": 5.543736093557133,
"formula_full": "Li13 Fe2 O12",
"formula_reduced": "Li13(FeO6)2",
"formula_anonymous": "A2B12C13",
"energy": -150.44835713,
"energy_per_atom": -5.5721613751851855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.69235713,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9239371,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.882000Z",
"spacegroup": 1
},
{
"id": "mp-780515",
"created_at": "2022-09-04T14:46:54.253208Z",
"structure_string": "Fe10 O16 F4\n1.0\n4.666343 0.000000 0.000000\n-0.168237 5.564392 0.000000\n-0.083318 -2.670120 12.617906\nFe O F\n10 16 4\ndirect\n0.495114 0.489282 0.000454 Fe\n0.496779 0.902467 0.600416 Fe\n0.463370 0.708568 0.798178 Fe\n0.517442 0.084222 0.394576 Fe\n0.526051 0.289653 0.198781 Fe\n0.994539 0.396655 0.600267 Fe\n0.000793 0.805581 0.195630 Fe\n0.002302 0.189681 0.802943 Fe\n0.978468 0.619290 0.404690 Fe\n0.018041 0.011319 0.003729 Fe\n0.816201 0.053024 0.131646 O\n0.818227 0.855328 0.332947 O\n0.812442 0.247787 0.940361 O\n0.804016 0.645758 0.540834 O\n0.695087 0.156248 0.537977 O\n0.697631 0.353963 0.337909 O\n0.699354 0.553318 0.140456 O\n0.684033 0.958353 0.738866 O\n0.295649 0.643657 0.657163 O\n0.317166 0.042642 0.258772 O\n0.299665 0.445520 0.861646 O\n0.317337 0.249280 0.069204 O\n0.304700 0.849386 0.461333 O\n0.193167 0.943613 0.868182 O\n0.190169 0.745641 0.057974 O\n0.176934 0.154262 0.664558 O\n0.791397 0.465208 0.743655 F\n0.694475 0.752667 0.936674 F\n0.196369 0.343965 0.457017 F\n0.203082 0.543662 0.263163 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.513039914411223,
"density_atomic": 0.09156712762132348,
"volume": 327.6284926624019,
"volume_molar": 6.5767496659987055,
"formula_full": "Fe10 O16 F4",
"formula_reduced": "Fe5(O4F)2",
"formula_anonymous": "A2B5C8",
"energy": -218.66100917,
"energy_per_atom": -7.288700305666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.26100917,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 44.0062332,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.915000Z",
"spacegroup": 1
}
]
}