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=11",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=spacegroup&page=9",
"results": [
{
"id": "mp-1245323",
"created_at": "2022-09-04T14:39:09.222168Z",
"structure_string": "Al40 O60\n1.0\n10.193517 0.412527 -0.595361\n0.379613 10.307666 0.113041\n-0.557371 0.107069 10.670602\nAl O\n40 60\ndirect\n0.350269 0.571433 0.381950 Al\n0.433958 0.007669 0.635566 Al\n0.920634 0.707970 0.555256 Al\n0.972450 0.630858 0.943606 Al\n0.373182 0.864414 0.874118 Al\n0.945001 0.135063 0.660603 Al\n0.337183 0.296475 0.538077 Al\n0.942160 0.971305 0.969701 Al\n0.191663 0.763920 0.054301 Al\n0.070464 0.393929 0.688122 Al\n0.785416 0.670261 0.199832 Al\n0.700851 0.228615 0.085184 Al\n0.718009 0.967472 0.229965 Al\n0.453186 0.708466 0.625635 Al\n0.093219 0.863506 0.771518 Al\n0.975758 0.180124 0.105121 Al\n0.863562 0.371816 0.886476 Al\n0.845296 0.205630 0.382269 Al\n0.463217 0.043067 0.361502 Al\n0.415165 0.309267 0.014334 Al\n0.480136 0.302771 0.291745 Al\n0.787948 0.830820 0.769767 Al\n0.497420 0.774064 0.323376 Al\n0.225250 0.915077 0.242621 Al\n0.179011 0.593819 0.614042 Al\n0.142625 0.125514 0.440949 Al\n0.723319 0.988655 0.522319 Al\n0.473622 0.536988 0.163482 Al\n0.719704 0.518733 0.387512 Al\n0.672818 0.610881 0.943533 Al\n0.128156 0.448282 0.098475 Al\n0.778406 0.546240 0.700676 Al\n0.308210 0.556898 0.840498 Al\n0.203508 0.293106 0.291400 Al\n0.176058 0.127175 0.872413 Al\n0.040825 0.573213 0.375739 Al\n0.475950 0.261621 0.795428 Al\n0.986997 0.871733 0.278915 Al\n0.608500 0.033396 0.927986 Al\n0.643355 0.258620 0.542822 Al\n0.573351 0.926865 0.287208 O\n0.319828 0.203973 0.918464 O\n0.795968 0.844056 0.601498 O\n0.622951 0.668274 0.695261 O\n0.986485 0.452624 0.969793 O\n0.078179 0.219362 0.740509 O\n0.308004 0.118645 0.546666 O\n0.587813 0.220212 0.931851 O\n0.953421 0.007226 0.136264 O\n0.378400 0.660569 0.236829 O\n0.505038 0.087945 0.764186 O\n0.108090 0.986857 0.348878 O\n0.763152 0.134610 0.614426 O\n0.754837 0.341906 0.454331 O\n0.550300 0.978819 0.525632 O\n0.564754 0.580194 0.046930 O\n0.824577 0.832019 0.209666 O\n0.835213 0.249165 0.990504 O\n0.718398 0.480826 0.846692 O\n0.358702 0.175814 0.267248 O\n0.820809 0.652590 0.034621 O\n0.224332 0.965842 0.818723 O\n0.129581 0.609939 0.039079 O\n0.550580 0.295082 0.142742 O\n0.403249 0.854500 0.695867 O\n0.347633 0.605511 0.687219 O\n0.771279 0.592209 0.538325 O\n0.124479 0.468382 0.267591 O\n0.221385 0.381092 0.613998 O\n0.301499 0.715655 0.914813 O\n0.679797 0.059762 0.093172 O\n0.331461 0.426524 0.113114 O\n0.017281 0.534270 0.550098 O\n0.891948 0.394219 0.721513 O\n0.635593 0.743092 0.817338 O\n0.208155 0.615865 0.451222 O\n0.844713 0.235548 0.219897 O\n0.468558 0.673694 0.468081 O\n0.268812 0.909306 0.087207 O\n0.646869 0.673924 0.290721 O\n0.116505 0.785929 0.207931 O\n0.116142 0.273659 0.135192 O\n0.033259 0.817629 0.929111 O\n0.504660 0.307862 0.629533 O\n0.985738 0.164387 0.502453 O\n0.362779 0.903360 0.355693 O\n0.790803 0.036125 0.378700 O\n0.554084 0.460402 0.312408 O\n0.144088 0.522081 0.782681 O\n0.082521 0.750722 0.650672 O\n0.879012 0.669544 0.784960 O\n0.962987 0.981621 0.734195 O\n0.866233 0.539268 0.300025 O\n0.515863 0.904361 0.956514 O\n0.418649 0.414706 0.872526 O\n0.041895 0.105410 0.958392 O\n0.970178 0.746246 0.404127 O\n0.563711 0.188062 0.407817 O\n0.354120 0.386529 0.393490 O\n0.775785 0.953064 0.885967 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.0344871697116456,
"density_atomic": 0.089612985334067,
"volume": 1115.909704684108,
"volume_molar": 6.72016531705773,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -747.6701858,
"energy_per_atom": -7.476701858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -719.7701858,
"band_gap": 1.705699999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0089086,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.766000Z",
"spacegroup": 1
},
{
"id": "mp-1235453",
"created_at": "2022-09-04T14:39:09.270503Z",
"structure_string": "Li1 Cu6 O1 F11\n1.0\n2.671167 0.058194 -4.778730\n-0.092292 4.816712 -0.111894\n7.032323 -0.261951 4.679396\nLi Cu O F\n1 6 1 11\ndirect\n0.414941 0.519826 0.426768 Li\n0.999181 0.004756 0.997167 Cu\n0.501861 0.522364 0.020526 Cu\n0.358279 0.994798 0.303661 Cu\n0.844446 0.509826 0.318627 Cu\n0.142117 0.502006 0.687442 Cu\n0.652280 0.994339 0.678809 Cu\n0.547630 0.681808 0.242324 O\n0.283845 0.214326 0.078021 F\n0.064169 0.789673 0.250154 F\n0.798318 0.286712 0.084558 F\n0.141236 0.298225 0.400585 F\n0.629219 0.209023 0.409990 F\n0.363983 0.776950 0.592669 F\n0.857872 0.691538 0.581050 F\n0.449551 0.306744 0.768359 F\n0.204821 0.715487 0.918174 F\n0.946380 0.199432 0.749873 F\n0.712371 0.796055 0.920931 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Li",
"Cu",
"O",
"F"
],
"chemical_system": "Cu-F-Li-O",
"density": 4.589561204991514,
"density_atomic": 0.08563954438514002,
"volume": 221.86012474042118,
"volume_molar": 7.031962632726184,
"formula_full": "Li1 Cu6 O1 F11",
"formula_reduced": "LiCu6OF11",
"formula_anonymous": "ABC6D11",
"energy": -86.49268378000001,
"energy_per_atom": -4.552246514736843,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.72368377999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9859655,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.372000Z",
"spacegroup": 1
},
{
"id": "mp-1076172",
"created_at": "2022-09-04T14:39:09.316822Z",
"structure_string": "La28 Sm4 Mn16 Fe16 O80\n1.0\n-0.006804 0.001334 11.075855\n11.855805 0.002749 -0.006997\n-5.920659 15.898421 -5.532324\nLa Sm Mn Fe O\n28 4 16 16 80\ndirect\n0.300012 0.065028 0.110417 La\n0.302127 0.065130 0.609296 La\n0.302376 0.565599 0.609933 La\n0.802226 0.065790 0.609774 La\n0.801483 0.564858 0.108773 La\n0.802409 0.565488 0.609979 La\n0.193016 0.433494 0.389651 La\n0.191606 0.436120 0.892119 La\n0.191531 0.933923 0.388485 La\n0.192460 0.935249 0.890268 La\n0.693060 0.434375 0.389836 La\n0.692186 0.934171 0.389732 La\n0.691635 0.935075 0.890721 La\n0.051786 0.294249 0.110030 La\n0.052267 0.294764 0.609911 La\n0.052256 0.794273 0.609605 La\n0.554111 0.292939 0.109799 La\n0.553003 0.295316 0.611430 La\n0.548738 0.794276 0.110228 La\n0.552578 0.793662 0.609584 La\n0.442850 0.205722 0.389968 La\n0.445452 0.207066 0.890576 La\n0.440967 0.705038 0.388443 La\n0.441296 0.704660 0.890335 La\n0.941519 0.204365 0.388294 La\n0.940378 0.206766 0.890435 La\n0.942017 0.705324 0.388998 La\n0.941341 0.705028 0.890944 La\n0.297633 0.567889 0.108983 Sm\n0.799721 0.065543 0.108317 Sm\n0.691054 0.433440 0.891815 Sm\n0.050652 0.793234 0.109213 Sm\n0.105285 0.094991 0.247693 Mn\n0.110130 0.099177 0.751046 Mn\n0.110043 0.598010 0.248297 Mn\n0.108968 0.596969 0.750466 Mn\n0.610566 0.096252 0.249015 Mn\n0.609618 0.098580 0.750347 Mn\n0.605936 0.596881 0.248097 Mn\n0.610040 0.596936 0.751949 Mn\n0.358697 0.403613 0.248266 Mn\n0.360965 0.402526 0.750911 Mn\n0.355887 0.900769 0.248485 Mn\n0.359581 0.903005 0.750409 Mn\n0.859266 0.401262 0.248988 Mn\n0.857628 0.402890 0.751582 Mn\n0.859600 0.901917 0.247076 Mn\n0.859548 0.902924 0.750817 Mn\n0.005204 0.999280 0.001391 Fe\n0.004914 0.000004 0.499503 Fe\n0.005357 0.501641 0.001411 Fe\n0.005279 0.499731 0.499656 Fe\n0.505567 0.999796 0.000630 Fe\n0.504560 0.999933 0.499685 Fe\n0.505375 0.500621 0.000818 Fe\n0.505310 0.499981 0.499919 Fe\n0.256866 0.252096 0.001593 Fe\n0.254952 0.249462 0.499647 Fe\n0.254188 0.751158 0.000958 Fe\n0.255186 0.749951 0.499795 Fe\n0.756049 0.249200 0.000491 Fe\n0.754963 0.249872 0.499896 Fe\n0.755733 0.750074 0.001128 Fe\n0.754641 0.749873 0.499514 Fe\n0.114729 0.116720 0.477195 O\n0.114917 0.119105 0.978096 O\n0.114994 0.617130 0.477437 O\n0.114294 0.621647 0.981466 O\n0.614815 0.116756 0.477399 O\n0.616514 0.116886 0.978522 O\n0.615343 0.617380 0.478427 O\n0.614748 0.614317 0.975622 O\n0.141130 0.388067 0.025320 O\n0.137559 0.382299 0.521687 O\n0.135208 0.882213 0.026390 O\n0.136854 0.882200 0.520764 O\n0.636523 0.380424 0.019853 O\n0.637109 0.381871 0.521684 O\n0.639183 0.884786 0.024303 O\n0.637119 0.882574 0.521538 O\n0.364879 0.110606 0.477963 O\n0.366761 0.111498 0.978680 O\n0.365516 0.611032 0.478014 O\n0.363551 0.610748 0.979403 O\n0.865310 0.111278 0.478354 O\n0.864896 0.108695 0.979894 O\n0.865477 0.610953 0.477875 O\n0.860542 0.605781 0.974766 O\n0.387834 0.395211 0.026099 O\n0.387308 0.388696 0.520939 O\n0.385131 0.889644 0.021772 O\n0.387506 0.889124 0.521981 O\n0.886228 0.388109 0.020069 O\n0.887554 0.389362 0.521770 O\n0.889351 0.892132 0.028913 O\n0.886625 0.888806 0.520635 O\n0.098661 0.119186 0.139727 O\n0.095227 0.116481 0.639256 O\n0.103595 0.619889 0.139213 O\n0.095442 0.616369 0.639429 O\n0.605697 0.115698 0.139614 O\n0.595624 0.117028 0.639100 O\n0.601035 0.617926 0.139198 O\n0.596208 0.615228 0.640307 O\n0.455603 0.384337 0.359756 O\n0.465744 0.384286 0.860749 O\n0.453002 0.883378 0.360219 O\n0.455606 0.882793 0.861202 O\n0.955865 0.382941 0.360464 O\n0.959341 0.384018 0.861676 O\n0.956102 0.883793 0.359125 O\n0.957296 0.883741 0.861935 O\n0.349148 0.270592 0.139834 O\n0.346566 0.272989 0.639376 O\n0.348454 0.770119 0.139546 O\n0.345336 0.773083 0.639343 O\n0.845334 0.269707 0.138670 O\n0.843648 0.273806 0.639898 O\n0.857313 0.769687 0.139474 O\n0.845758 0.773303 0.639506 O\n0.203859 0.224567 0.359282 O\n0.210159 0.229323 0.861552 O\n0.206397 0.727501 0.360199 O\n0.205678 0.727481 0.861232 O\n0.706472 0.226781 0.360277 O\n0.706868 0.229463 0.861080 O\n0.703533 0.726120 0.359721 O\n0.707046 0.729434 0.861723 O\n0.419177 0.070581 0.249893 O\n0.418438 0.072786 0.750295 O\n0.411779 0.573016 0.244371 O\n0.417505 0.572764 0.750099 O\n0.911566 0.072499 0.244495 O\n0.918296 0.073047 0.750550 O\n0.919369 0.571030 0.249167 O\n0.917272 0.571870 0.750459 O\n0.168068 0.428222 0.249972 O\n0.169499 0.427768 0.750828 O\n0.161690 0.922854 0.244349 O\n0.168014 0.928407 0.750288 O\n0.667850 0.428280 0.249731 O\n0.667650 0.427669 0.755877 O\n0.669032 0.926444 0.249727 O\n0.668025 0.928438 0.750020 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-La-Mn-O-Sm",
"density": 5.99916900047493,
"density_atomic": 0.06896752084252561,
"volume": 2087.9393407339808,
"volume_molar": 8.731850422390023,
"formula_full": "La28 Sm4 Mn16 Fe16 O80",
"formula_reduced": "La7SmMn4(FeO5)4",
"formula_anonymous": "AB4C4D7E20",
"energy": -1242.52180371,
"energy_per_atom": -8.628623636875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1124.77780371,
"band_gap": 0.9926000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 143.7929839,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.686000Z",
"spacegroup": 1
},
{
"id": "mp-1244898",
"created_at": "2022-09-04T14:39:09.368506Z",
"structure_string": "Al40 O60\n1.0\n10.151732 -0.081002 -0.074243\n-0.098921 10.429334 0.383136\n-0.079037 0.369234 9.943336\nAl O\n40 60\ndirect\n0.593262 0.125274 0.968741 Al\n0.911499 0.937619 0.545094 Al\n0.431561 0.317847 0.168337 Al\n0.160826 0.387529 0.465963 Al\n0.857208 0.956984 0.242694 Al\n0.346917 0.706868 0.094850 Al\n0.170287 0.085485 0.575111 Al\n0.219695 0.435748 0.759458 Al\n0.272047 0.129022 0.836593 Al\n0.441164 0.401385 0.891480 Al\n0.500899 0.576175 0.623833 Al\n0.179100 0.848768 0.823052 Al\n0.644635 0.870749 0.591992 Al\n0.934564 0.903061 0.799962 Al\n0.574799 0.073966 0.382843 Al\n0.767454 0.668356 0.732355 Al\n0.916950 0.262026 0.099119 Al\n0.774384 0.688341 0.403003 Al\n0.269085 0.140832 0.316440 Al\n0.399529 0.010896 0.120354 Al\n0.997830 0.173747 0.825693 Al\n0.430367 0.783500 0.785180 Al\n0.596018 0.828926 0.146852 Al\n0.094489 0.708458 0.250257 Al\n0.087738 0.030763 0.085774 Al\n0.497665 0.073513 0.670233 Al\n0.945098 0.450692 0.851018 Al\n0.552159 0.565703 0.222085 Al\n0.630197 0.600808 0.951385 Al\n0.899512 0.748488 0.056400 Al\n0.763574 0.157251 0.686625 Al\n0.442245 0.335442 0.477629 Al\n0.298551 0.609378 0.399323 Al\n0.324611 0.846879 0.491027 Al\n0.697864 0.385871 0.419101 Al\n0.952026 0.465639 0.290795 Al\n0.185424 0.453919 0.090617 Al\n0.920569 0.406637 0.589743 Al\n0.884724 0.190105 0.380509 Al\n0.691873 0.360522 0.013554 Al\n0.019621 0.872701 0.160525 O\n0.034982 0.385705 0.163791 O\n0.523758 0.278174 0.025962 O\n0.994464 0.335097 0.435784 O\n0.612419 0.450027 0.867472 O\n0.901677 0.303981 0.754697 O\n0.317567 0.775639 0.921689 O\n0.250208 0.000841 0.444402 O\n0.365031 0.458941 0.039497 O\n0.058799 0.920736 0.670950 O\n0.329152 0.069136 0.685750 O\n0.120314 0.537059 0.358548 O\n0.741116 0.069305 0.325839 O\n0.581683 0.995635 0.095653 O\n0.777045 0.855185 0.121156 O\n0.126482 0.176503 0.717345 O\n0.012941 0.789916 0.909698 O\n0.682679 0.699727 0.558375 O\n0.448918 0.133814 0.260909 O\n0.543210 0.910591 0.730631 O\n0.235352 0.052213 0.171060 O\n0.101295 0.440970 0.627522 O\n0.642370 0.697486 0.285804 O\n0.752646 0.198823 0.023573 O\n0.787345 0.675245 0.921804 O\n0.245664 0.233111 0.467640 O\n0.155834 0.997233 0.913056 O\n0.859064 0.410899 0.993666 O\n0.574129 0.441503 0.546866 O\n0.288409 0.815150 0.677696 O\n0.408306 0.846211 0.179578 O\n0.209894 0.759335 0.377307 O\n0.825810 0.519712 0.432001 O\n0.388760 0.597221 0.249660 O\n0.955507 0.109592 0.215658 O\n0.871452 0.057998 0.805927 O\n0.315474 0.299004 0.825983 O\n0.612993 0.153513 0.781158 O\n0.412669 0.687661 0.512867 O\n0.928470 0.639499 0.211260 O\n0.533720 0.382927 0.312258 O\n0.782212 0.273882 0.538897 O\n0.180417 0.636931 0.113793 O\n0.651516 0.495476 0.108351 O\n0.406359 0.078517 0.948483 O\n0.742019 0.020543 0.579664 O\n0.807057 0.329830 0.276392 O\n0.515929 0.926516 0.468716 O\n0.531431 0.699059 0.046180 O\n0.827149 0.826732 0.688893 O\n0.874667 0.539903 0.706736 O\n0.990151 0.083845 0.486667 O\n0.522655 0.181061 0.513614 O\n0.375939 0.521149 0.751834 O\n0.324036 0.454800 0.490094 O\n0.266877 0.305175 0.216127 O\n0.571751 0.671528 0.772585 O\n0.036082 0.185673 0.994345 O\n0.116066 0.463639 0.900280 O\n0.868201 0.841449 0.403192 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.2213242437082585,
"density_atomic": 0.09513056607688145,
"volume": 1051.1868490216198,
"volume_molar": 6.330395169869063,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -766.3849145,
"energy_per_atom": -7.663849145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -725.1649145,
"band_gap": 3.6405,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0082614,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.860000Z",
"spacegroup": 1
},
{
"id": "mp-1175910",
"created_at": "2022-09-04T14:39:09.438344Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.916168 0.000000 0.000000\n1.517888 6.304589 0.000000\n1.297196 0.101190 7.670079\nLi Mn Co O\n9 2 5 16\ndirect\n0.936760 0.880003 0.369857 Li\n0.682668 0.369851 0.882863 Li\n0.573645 0.137933 0.608242 Li\n0.314910 0.613627 0.136731 Li\n0.188194 0.367612 0.880930 Li\n0.810964 0.617210 0.132487 Li\n0.440623 0.884138 0.369100 Li\n0.060163 0.131267 0.620461 Li\n0.628948 0.252897 0.248702 Li\n0.996169 0.999311 0.004830 Mn\n0.875092 0.751414 0.748058 Mn\n0.751963 0.505665 0.495218 Co\n0.500451 0.001539 0.004813 Co\n0.260953 0.489685 0.487030 Co\n0.376422 0.738388 0.746524 Co\n0.120866 0.252305 0.249869 Co\n0.200515 0.938212 0.178817 O\n0.956236 0.461177 0.675871 O\n0.849138 0.214263 0.434480 O\n0.608243 0.708973 0.924182 O\n0.456235 0.450525 0.694655 O\n0.081744 0.701955 0.924167 O\n0.728795 0.944957 0.162512 O\n0.330132 0.198930 0.440905 O\n0.660653 0.803222 0.576231 O\n0.400412 0.288108 0.067711 O\n0.276567 0.036068 0.835422 O\n0.038689 0.557503 0.310263 O\n0.920047 0.291150 0.060197 O\n0.531762 0.566211 0.335505 O\n0.138519 0.798500 0.576775 O\n0.803519 0.047400 0.816589 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.196537996642929,
"density_atomic": 0.11185434609521579,
"volume": 286.0863356418897,
"volume_molar": 5.3839130710877035,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.36604163,
"energy_per_atom": -6.5114388009375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.84804163,
"band_gap": 0.5143,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999643,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.275000Z",
"spacegroup": 1
},
{
"id": "mp-761922",
"created_at": "2022-09-04T14:39:09.579157Z",
"structure_string": "Li2 Nb2 Te6 O24\n1.0\n7.440119 0.000000 0.000000\n0.325990 7.437250 0.000000\n0.298380 0.327768 7.433129\nLi Nb Te O\n2 2 6 24\ndirect\n0.776671 0.269110 0.272831 Li\n0.283627 0.792390 0.787377 Li\n0.995125 0.998272 0.999827 Nb\n0.499094 0.998720 0.495615 Nb\n0.999651 0.498736 0.994894 Te\n0.999077 0.994531 0.499924 Te\n0.499589 0.000559 0.999511 Te\n0.999128 0.499111 0.498713 Te\n0.498742 0.496600 0.998202 Te\n0.495312 0.499696 0.498622 Te\n0.249547 0.429210 0.059013 O\n0.056386 0.944395 0.253967 O\n0.052797 0.250201 0.428622 O\n0.425894 0.744572 0.050911 O\n0.439887 0.058083 0.242794 O\n0.246518 0.566416 0.435095 O\n0.061490 0.430050 0.746367 O\n0.560840 0.430431 0.247099 O\n0.242626 0.936399 0.563942 O\n0.742519 0.944628 0.062427 O\n0.441638 0.255224 0.554523 O\n0.936332 0.256573 0.057359 O\n0.060903 0.740114 0.934283 O\n0.553260 0.740995 0.440575 O\n0.253126 0.041897 0.934101 O\n0.754275 0.055419 0.434407 O\n0.432123 0.565271 0.748865 O\n0.930541 0.555259 0.247118 O\n0.747662 0.426106 0.548711 O\n0.548018 0.937061 0.754005 O\n0.566221 0.250999 0.934566 O\n0.931020 0.743792 0.563484 O\n0.938859 0.051038 0.743715 O\n0.746953 0.565073 0.934688 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Li",
"Nb",
"Te",
"O"
],
"chemical_system": "Li-Nb-O-Te",
"density": 5.447376139058824,
"density_atomic": 0.08266372752776778,
"volume": 411.30494615765997,
"volume_molar": 7.285106708957792,
"formula_full": "Li2 Nb2 Te6 O24",
"formula_reduced": "LiNb(TeO4)3",
"formula_anonymous": "ABC3D12",
"energy": -222.62186984,
"energy_per_atom": -6.5477020541176465,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.13386984,
"band_gap": 1.2609000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004494,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.875000Z",
"spacegroup": 1
},
{
"id": "mp-685404",
"created_at": "2022-09-04T14:39:09.593291Z",
"structure_string": "Li10 Fe21 O32\n1.0\n5.115217 -0.090198 2.985113\n1.622636 4.851157 2.980442\n-0.037886 -0.049155 23.949367\nLi Fe O\n10 21 32\ndirect\n0.998202 0.420046 0.004124 Li\n0.997228 0.499072 0.251083 Li\n0.499595 0.497409 0.500371 Li\n0.995904 0.990625 0.129041 Li\n0.995367 0.996864 0.252163 Li\n0.995460 0.004217 0.374146 Li\n0.001960 0.001606 0.624983 Li\n0.997310 0.999205 0.501124 Li\n0.497281 0.504422 0.874781 Li\n0.011543 0.015158 0.848639 Li\n0.431589 0.013796 0.997525 Fe\n0.500923 0.510075 0.999173 Fe\n0.495105 0.494488 0.127868 Fe\n0.499075 0.495068 0.252358 Fe\n0.495333 0.998412 0.126611 Fe\n0.500505 0.492526 0.377726 Fe\n0.010111 0.484156 0.127724 Fe\n0.495452 0.998028 0.250571 Fe\n0.494901 0.985055 0.378567 Fe\n0.487022 0.013234 0.625371 Fe\n0.987586 0.498962 0.375513 Fe\n0.501478 0.998560 0.499339 Fe\n0.504586 0.505284 0.620189 Fe\n0.520006 0.013788 0.868609 Fe\n0.996178 0.501702 0.500399 Fe\n0.500544 0.499531 0.750970 Fe\n0.515697 0.988930 0.749949 Fe\n0.013104 0.487182 0.625668 Fe\n0.990877 0.514694 0.749357 Fe\n0.012985 0.515762 0.868723 Fe\n0.928270 0.924481 0.975499 Fe\n0.252064 0.238351 0.060222 O\n0.241575 0.733539 0.067545 O\n0.244598 0.242230 0.190367 O\n0.708612 0.267974 0.066382 O\n0.249339 0.242121 0.314930 O\n0.272602 0.734314 0.187070 O\n0.761420 0.733885 0.067853 O\n0.247726 0.741741 0.314334 O\n0.749934 0.245997 0.188671 O\n0.238227 0.246683 0.439159 O\n0.720789 0.251431 0.316430 O\n0.747579 0.748060 0.188584 O\n0.248505 0.248422 0.562387 O\n0.252398 0.739840 0.437524 O\n0.745313 0.752092 0.312955 O\n0.258262 0.743204 0.563265 O\n0.742954 0.251389 0.437078 O\n0.251191 0.251380 0.688761 O\n0.744218 0.257413 0.563163 O\n0.750862 0.746879 0.438304 O\n0.245019 0.244839 0.811112 O\n0.268216 0.735575 0.684475 O\n0.756749 0.757336 0.561783 O\n0.736000 0.268007 0.684159 O\n0.244249 0.256311 0.931682 O\n0.272457 0.738048 0.811186 O\n0.738578 0.273692 0.810581 O\n0.756621 0.756855 0.683746 O\n0.288045 0.747900 0.936628 O\n0.754761 0.748904 0.813440 O\n0.745430 0.286670 0.935932 O\n0.769527 0.781578 0.940877 O\n",
"nsites": 63,
"nelements": 3,
"elements": [
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 4.863827632270553,
"density_atomic": 0.1051977413934588,
"volume": 598.8721731616696,
"volume_molar": 5.724591307978839,
"formula_full": "Li10 Fe21 O32",
"formula_reduced": "Li10Fe21O32",
"formula_anonymous": "A10B21C32",
"energy": -461.10016418,
"energy_per_atom": -7.319050225079365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -391.74016418,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 96.0019984,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.353000Z",
"spacegroup": 1
},
{
"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-1353912",
"created_at": "2022-09-04T14:39:09.602820Z",
"structure_string": "Li5 Fe3 Sb2 P6 O24\n1.0\n8.820993 0.000000 0.000000\n-0.057679 8.917850 0.000000\n-4.302795 -4.477656 6.425901\nLi Fe Sb P O\n5 3 2 6 24\ndirect\n0.772206 0.122097 0.540389 Li\n0.313745 0.837462 0.497525 Li\n0.320523 0.162642 0.996232 Li\n0.312243 0.681242 0.146558 Li\n0.532792 0.814237 0.366118 Li\n0.535915 0.163541 0.686054 Fe\n0.967246 0.333522 0.319694 Fe\n0.050609 0.652895 0.689135 Fe\n0.012106 0.991277 0.029619 Sb\n0.553968 0.489191 0.024817 Sb\n0.745673 0.753227 0.792279 P\n0.737371 0.051974 0.183950 P\n0.734711 0.455221 0.489904 P\n0.232177 0.549145 0.486014 P\n0.215736 0.970218 0.777467 P\n0.255271 0.246312 0.210697 P\n0.091195 0.331287 0.186328 O\n0.060801 0.501281 0.400980 O\n0.749029 0.929145 0.796533 O\n0.023011 0.090958 0.583077 O\n0.563894 0.789032 0.605098 O\n0.753078 0.598916 0.994240 O\n0.721144 0.081241 0.987896 O\n0.740265 0.244540 0.160007 O\n0.408300 0.399238 0.597997 O\n0.732849 0.410323 0.332853 O\n0.218810 0.729597 0.291815 O\n0.368147 0.036886 0.751795 O\n0.568185 0.019479 0.184797 O\n0.737492 0.264688 0.651712 O\n0.254745 0.607594 0.631274 O\n0.558599 0.607914 0.357116 O\n0.251766 0.766073 0.855795 O\n0.221301 0.976049 0.956709 O\n0.271121 0.363810 0.022106 O\n0.437929 0.195407 0.412653 O\n0.920081 0.909016 0.375758 O\n0.233097 0.062360 0.219758 O\n0.909291 0.489394 0.604695 O\n0.913578 0.698574 0.802551 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Fe",
"Sb",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P-Sb",
"density": 3.3362229130943275,
"density_atomic": 0.07913130361401798,
"volume": 505.48895535842115,
"volume_molar": 7.61031410448442,
"formula_full": "Li5 Fe3 Sb2 P6 O24",
"formula_reduced": "Li5Fe3Sb2(PO4)6",
"formula_anonymous": "A2B3C5D6E24",
"energy": -139.8124968,
"energy_per_atom": -3.49531242,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.1804968,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.983038,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.671000Z",
"spacegroup": 1
},
{
"id": "mp-773007",
"created_at": "2022-09-04T14:39:09.719462Z",
"structure_string": "Li2 Cu10 P4 O16\n1.0\n5.567104 0.000000 0.000000\n0.042749 6.231942 0.000000\n0.113637 0.040117 10.417105\nLi Cu P O\n2 10 4 16\ndirect\n0.152986 0.000325 0.754035 Li\n0.672532 0.255151 0.755166 Li\n0.228903 0.000213 0.256818 Cu\n0.356362 0.242620 0.495596 Cu\n0.347470 0.259478 0.993728 Cu\n0.652874 0.244318 0.253989 Cu\n0.771467 0.507703 0.002943 Cu\n0.776554 0.495810 0.503243 Cu\n0.653249 0.753288 0.253156 Cu\n0.651539 0.717771 0.767247 Cu\n0.347095 0.765988 0.500148 Cu\n0.359345 0.737074 0.995230 Cu\n0.841822 0.005702 0.994027 P\n0.834366 0.000921 0.508438 P\n0.173888 0.494498 0.746292 P\n0.160541 0.502334 0.247324 P\n0.840531 0.007825 0.359762 O\n0.090036 0.998541 0.566115 O\n0.831963 0.005038 0.845863 O\n0.102525 0.003079 0.044493 O\n0.696077 0.199606 0.566738 O\n0.703146 0.206926 0.048114 O\n0.314376 0.292039 0.794995 O\n0.295983 0.299239 0.299764 O\n0.162600 0.502621 0.099482 O\n0.901964 0.504546 0.303336 O\n0.175359 0.497471 0.597552 O\n0.910466 0.487102 0.798358 O\n0.299055 0.700945 0.300002 O\n0.292765 0.707716 0.795803 O\n0.696594 0.796866 0.557709 O\n0.705562 0.807247 0.051942 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 4.7289059662940565,
"density_atomic": 0.08854217771982488,
"volume": 361.40967868734833,
"volume_molar": 6.801437365879949,
"formula_full": "Li2 Cu10 P4 O16",
"formula_reduced": "LiCu5(PO4)2",
"formula_anonymous": "AB2C5D8",
"energy": -197.56315122,
"energy_per_atom": -6.173848475625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.57115122,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.01e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.462000Z",
"spacegroup": 1
},
{
"id": "mp-720112",
"created_at": "2022-09-04T14:39:09.734758Z",
"structure_string": "Sr5 Al10 Si14 O48\n1.0\n7.259466 0.000000 0.000000\n-1.831267 7.565580 0.000000\n-0.148583 -3.663855 19.767125\nSr Al Si O\n5 10 14 48\ndirect\n0.366566 0.508477 0.753270 Sr\n0.694719 0.843041 0.419390 Sr\n0.936356 0.812933 0.915216 Sr\n0.277591 0.177032 0.564174 Sr\n0.594675 0.462632 0.245110 Sr\n0.822273 0.429067 0.394517 Al\n0.609986 0.573489 0.612054 Al\n0.867074 0.390123 0.809560 Al\n0.850251 0.240140 0.940707 Al\n0.064241 0.099153 0.720611 Al\n0.265691 0.026016 0.395662 Al\n0.157140 0.567481 0.608377 Al\n0.376291 0.428999 0.392662 Al\n0.507101 0.896022 0.269579 Al\n0.720279 0.754908 0.060732 Al\n0.509671 0.101024 0.728370 Si\n0.289473 0.250138 0.943062 Si\n0.497234 0.961464 0.860226 Si\n0.409571 0.649481 0.939223 Si\n0.804371 0.278814 0.526336 Si\n0.752189 0.968743 0.603330 Si\n0.952974 0.905071 0.273449 Si\n0.163305 0.768292 0.063103 Si\n0.156035 0.611983 0.190471 Si\n0.063658 0.304754 0.267689 Si\n0.921321 0.703980 0.734363 Si\n0.177894 0.719740 0.476608 Si\n0.598176 0.353093 0.062560 Si\n0.510036 0.043810 0.140421 Si\n0.312434 0.146189 0.705119 O\n0.357324 0.082864 0.895570 O\n0.248277 0.710780 0.987833 O\n0.366994 0.503585 0.627493 O\n0.618129 0.500003 0.373545 O\n0.410610 0.747115 0.870810 O\n0.344344 0.432939 0.907423 O\n0.476381 0.944241 0.777452 O\n0.646228 0.373225 0.564144 O\n0.599420 0.025047 0.658196 O\n0.710864 0.027681 0.892989 O\n0.619298 0.711748 0.975447 O\n0.961024 0.800176 0.041402 O\n0.738341 0.062447 0.535560 O\n0.688734 0.756942 0.571587 O\n0.796820 0.260946 0.444684 O\n0.015094 0.736200 0.224971 O\n0.894279 0.361495 0.312271 O\n0.710952 0.630557 0.695451 O\n0.636562 0.288269 0.770522 O\n0.015764 0.361134 0.562738 O\n0.967320 0.045535 0.636017 O\n0.074367 0.404042 0.200782 O\n0.008458 0.085728 0.239177 O\n0.149134 0.611436 0.108466 O\n0.868604 0.413978 0.896932 O\n0.978513 0.919894 0.761286 O\n0.908783 0.621696 0.804409 O\n0.042020 0.945351 0.350174 O\n0.967031 0.628569 0.440366 O\n0.370516 0.686140 0.224088 O\n0.272056 0.369948 0.307589 O\n0.045371 0.304650 0.766996 O\n0.086210 0.635273 0.689916 O\n0.185014 0.728795 0.558048 O\n0.312573 0.251094 0.435117 O\n0.230851 0.932083 0.469885 O\n0.064720 0.169976 0.947072 O\n0.395408 0.301817 0.017425 O\n0.298461 0.954063 0.103368 O\n0.449093 0.951713 0.352538 O\n0.341949 0.631390 0.439059 O\n0.508867 0.066573 0.222421 O\n0.651072 0.563902 0.096917 O\n0.559028 0.255995 0.130044 O\n0.660279 0.937754 0.107803 O\n0.755981 0.280692 0.018879 O\n0.723582 0.828700 0.279318 O\n",
"nsites": 77,
"nelements": 4,
"elements": [
"Sr",
"Al",
"Si",
"O"
],
"chemical_system": "Al-O-Si-Sr",
"density": 2.8588239315061843,
"density_atomic": 0.07092515818467539,
"volume": 1085.6514383726421,
"volume_molar": 8.490838672956514,
"formula_full": "Sr5 Al10 Si14 O48",
"formula_reduced": "Sr5Al10(Si7O24)2",
"formula_anonymous": "A5B10C14D48",
"energy": -620.22485022,
"energy_per_atom": -8.054868184675325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -587.24885022,
"band_gap": 4.3055,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029475,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.894000Z",
"spacegroup": 1
},
{
"id": "mp-779739",
"created_at": "2022-09-04T14:39:09.739558Z",
"structure_string": "Hf16 N16 O8\n1.0\n8.709683 0.000000 0.000000\n-2.895093 8.225433 0.000000\n-2.892260 -4.085384 7.146455\nHf N O\n16 16 8\ndirect\n0.482709 0.991296 0.989692 Hf\n0.723418 0.973671 0.753293 Hf\n0.754892 0.716388 0.966950 Hf\n0.249545 0.784961 0.534031 Hf\n0.966622 0.258778 0.217156 Hf\n0.458572 0.234092 0.700986 Hf\n0.514230 0.500734 0.502255 Hf\n0.994581 0.003846 0.490297 Hf\n0.786624 0.542398 0.250980 Hf\n0.012060 0.501510 0.001594 Hf\n0.205171 0.469713 0.747946 Hf\n0.538190 0.751038 0.282349 Hf\n0.031388 0.749729 0.793324 Hf\n0.252229 0.287445 0.037482 Hf\n0.749083 0.209083 0.466535 Hf\n0.289323 0.030708 0.248495 Hf\n0.969377 0.225752 0.960209 N\n0.518418 0.049344 0.775330 N\n0.042566 0.534091 0.275550 N\n0.224902 0.987672 0.457019 N\n0.771772 0.009226 0.545571 N\n0.539059 0.486830 0.267272 N\n0.273435 0.726492 0.759056 N\n0.764847 0.773220 0.227741 N\n0.951356 0.464472 0.728332 N\n0.260856 0.036751 0.988179 N\n0.011992 0.237819 0.462939 N\n0.273736 0.544369 0.032464 N\n0.768450 0.738779 0.726346 N\n0.488827 0.954616 0.224908 N\n0.544021 0.274254 0.511858 N\n0.030910 0.772112 0.048117 N\n0.448629 0.721984 0.485358 O\n0.229823 0.270075 0.277431 O\n0.721255 0.455744 0.966855 O\n0.985999 0.760497 0.534498 O\n0.738880 0.964641 0.016365 O\n0.239257 0.228791 0.773182 O\n0.466499 0.507754 0.741255 O\n0.726496 0.269323 0.230804 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Hf",
"N",
"O"
],
"chemical_system": "Hf-N-O",
"density": 10.404563810527382,
"density_atomic": 0.07812827042661495,
"volume": 511.97856782931825,
"volume_molar": 7.708017503928406,
"formula_full": "Hf16 N16 O8",
"formula_reduced": "Hf2N2O",
"formula_anonymous": "AB2C2",
"energy": -433.6069720400001,
"energy_per_atom": -10.840174301000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -422.33497204,
"band_gap": 2.1027000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006188,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.914000Z",
"spacegroup": 1
}
]
}