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=total_magnetization&page=11552",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=11550",
"results": [
{
"id": "mp-760130",
"created_at": "2022-09-04T14:45:17.286553Z",
"structure_string": "Ba8 Mn8 O23\n1.0\n2.882825 -5.030896 0.000000\n2.882825 5.030896 0.000000\n0.000000 0.000000 19.415133\nBa Mn O\n8 8 23\ndirect\n0.668564 0.331436 0.862550 Ba\n0.667139 0.332861 0.623487 Ba\n0.995977 0.004023 0.000000 Ba\n0.667139 0.332861 0.376513 Ba\n0.668564 0.331436 0.137450 Ba\n0.332215 0.667785 0.254528 Ba\n0.333827 0.666173 0.500000 Ba\n0.332215 0.667785 0.745472 Ba\n0.997081 0.002919 0.306720 Mn\n0.997474 0.002526 0.824560 Mn\n0.997081 0.002919 0.693280 Mn\n0.000254 0.999746 0.564208 Mn\n0.000254 0.999746 0.435792 Mn\n0.997474 0.002526 0.175440 Mn\n0.325661 0.674339 0.071922 Mn\n0.325661 0.674339 0.928078 Mn\n0.299025 0.149712 0.500000 O\n0.291927 0.152410 0.755723 O\n0.291927 0.152410 0.244277 O\n0.847590 0.708073 0.755723 O\n0.847590 0.708073 0.244277 O\n0.850288 0.700975 0.500000 O\n0.846832 0.153168 0.754074 O\n0.846832 0.153168 0.245926 O\n0.057879 0.506380 0.000000 O\n0.147292 0.852708 0.371757 O\n0.147292 0.852708 0.628243 O\n0.157588 0.842412 0.874623 O\n0.157588 0.842412 0.125377 O\n0.851772 0.148228 0.500000 O\n0.149863 0.298992 0.627139 O\n0.149863 0.298992 0.372861 O\n0.493620 0.942121 0.000000 O\n0.174381 0.331089 0.879318 O\n0.174381 0.331089 0.120682 O\n0.668911 0.825619 0.879318 O\n0.668911 0.825619 0.120682 O\n0.701008 0.850137 0.627139 O\n0.701008 0.850137 0.372861 O\n",
"nsites": 39,
"nelements": 3,
"elements": [
"Ba",
"Mn",
"O"
],
"chemical_system": "Ba-Mn-O",
"density": 5.62033611563625,
"density_atomic": 0.06925172921729099,
"volume": 563.1628327666706,
"volume_molar": 8.696014999285207,
"formula_full": "Ba8 Mn8 O23",
"formula_reduced": "Ba8Mn8O23",
"formula_anonymous": "A8B8C23",
"energy": -299.33666093,
"energy_per_atom": -7.675298998205128,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.19166093,
"band_gap": 0.7296,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0002583,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.999000Z",
"spacegroup": 38
},
{
"id": "mp-758668",
"created_at": "2022-09-04T14:45:07.237073Z",
"structure_string": "Li4 Mn10 O24\n1.0\n4.118953 4.120265 0.000000\n-4.118953 4.120265 0.000000\n0.000000 4.103030 12.392774\nLi Mn O\n4 10 24\ndirect\n0.659623 0.920972 0.670189 Li\n0.920972 0.659623 0.170189 Li\n0.999776 0.253432 0.996495 Li\n0.253432 0.999776 0.496495 Li\n0.465316 0.456026 0.580460 Mn\n0.791745 0.791820 0.416121 Mn\n0.121404 0.126741 0.252890 Mn\n0.956737 0.456109 0.580762 Mn\n0.791820 0.791745 0.916121 Mn\n0.456026 0.465316 0.080460 Mn\n0.456109 0.956737 0.080762 Mn\n0.127132 0.624243 0.752495 Mn\n0.126741 0.121404 0.752890 Mn\n0.624243 0.127132 0.252495 Mn\n0.335053 0.879452 0.741621 O\n0.348271 0.378726 0.742020 O\n0.879452 0.335053 0.241621 O\n0.870634 0.892814 0.258934 O\n0.712577 0.690848 0.574853 O\n0.704063 0.246226 0.591454 O\n0.557128 0.551192 0.931671 O\n0.557383 0.016555 0.930769 O\n0.036714 0.022347 0.402064 O\n0.016555 0.557383 0.430769 O\n0.232361 0.205786 0.088933 O\n0.892814 0.870634 0.758934 O\n0.914141 0.381265 0.737642 O\n0.246226 0.704063 0.091454 O\n0.022606 0.562471 0.902444 O\n0.022347 0.036714 0.902064 O\n0.378726 0.348271 0.242020 O\n0.381265 0.914141 0.237642 O\n0.203838 0.675286 0.592413 O\n0.205786 0.232361 0.588933 O\n0.675286 0.203838 0.092413 O\n0.690848 0.712577 0.074853 O\n0.562471 0.022606 0.402444 O\n0.551192 0.557128 0.431671 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.7942045656410466,
"density_atomic": 0.09033854378270739,
"volume": 420.6399440243574,
"volume_molar": 6.666191979455792,
"formula_full": "Li4 Mn10 O24",
"formula_reduced": "Li2Mn5O12",
"formula_anonymous": "A2B5C12",
"energy": -285.01719951,
"energy_per_atom": -7.500452618684211,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.84919951,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 26.0002634,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.419000Z",
"spacegroup": 9
},
{
"id": "mp-1100492",
"created_at": "2022-09-04T14:40:25.200234Z",
"structure_string": "Li9 Mn7 O16\n1.0\n5.753407 5.273190 0.000000\n-5.753407 5.273190 0.000000\n0.000000 2.110896 4.905610\nLi Mn O\n9 7 16\ndirect\n0.758238 0.758238 0.990534 Li\n0.241762 0.241762 0.009466 Li\n0.872314 0.626804 0.492942 Li\n0.373196 0.127686 0.507058 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.127686 0.373196 0.507058 Li\n0.626804 0.872314 0.492942 Li\n0.000000 0.000000 0.500000 Li\n0.875537 0.124463 0.000000 Mn\n0.124463 0.875537 0.000000 Mn\n0.374333 0.625667 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.625667 0.374333 0.000000 Mn\n0.246448 0.753552 0.500000 Mn\n0.753552 0.246448 0.500000 Mn\n0.884074 0.884074 0.218948 O\n0.379377 0.379377 0.223078 O\n0.025605 0.764854 0.766559 O\n0.509104 0.259270 0.724181 O\n0.131624 0.633894 0.225606 O\n0.633894 0.131624 0.225606 O\n0.259270 0.509104 0.724181 O\n0.764854 0.025605 0.766559 O\n0.620623 0.620623 0.776922 O\n0.115926 0.115926 0.781052 O\n0.740730 0.490896 0.275819 O\n0.235146 0.974395 0.233441 O\n0.868376 0.366106 0.774394 O\n0.366106 0.868376 0.774394 O\n0.974395 0.235146 0.233441 O\n0.490896 0.740730 0.275819 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.921920417732706,
"density_atomic": 0.10750494639083344,
"volume": 297.6607223602925,
"volume_molar": 5.601733652428003,
"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
"formula_anonymous": "A7B9C16",
"energy": -229.0538262,
"energy_per_atom": -7.15793206875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.3858262,
"band_gap": 0.9063,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0002659,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.684000Z",
"spacegroup": 12
},
{
"id": "mp-1100512",
"created_at": "2022-09-04T14:42:12.442804Z",
"structure_string": "Li9 Mn7 O16\n1.0\n3.021230 0.000000 0.000000\n1.491315 6.329651 0.000000\n1.336832 0.338479 15.660889\nLi Mn O\n9 7 16\ndirect\n0.550502 0.879064 0.684856 Li\n0.812466 0.374878 0.436940 Li\n0.039722 0.880691 0.179035 Li\n0.187534 0.625122 0.563060 Li\n0.449498 0.120936 0.315144 Li\n0.700823 0.641376 0.065817 Li\n0.299177 0.358624 0.934183 Li\n0.960278 0.119309 0.820965 Li\n0.000000 0.000000 0.000000 Li\n0.629094 0.757450 0.880360 Mn\n0.370906 0.242550 0.119640 Mn\n0.878693 0.252051 0.625765 Mn\n0.121307 0.747949 0.374235 Mn\n0.500000 0.000000 0.500000 Mn\n0.731253 0.503593 0.246241 Mn\n0.268747 0.496407 0.753759 Mn\n0.140560 0.791811 0.793245 O\n0.319639 0.298094 0.531830 O\n0.566711 0.798940 0.283753 O\n0.701143 0.550912 0.659697 O\n0.943703 0.048373 0.406424 O\n0.186274 0.547979 0.156821 O\n0.869351 0.306432 0.044067 O\n0.475580 0.040240 0.902089 O\n0.056297 0.951627 0.593576 O\n0.298857 0.449088 0.340303 O\n0.524420 0.959760 0.097911 O\n0.680361 0.701906 0.468170 O\n0.859440 0.208189 0.206755 O\n0.130649 0.693568 0.955933 O\n0.813726 0.452021 0.843179 O\n0.433289 0.201060 0.716247 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.89798661503296,
"density_atomic": 0.10684888968847628,
"volume": 299.48837178652707,
"volume_molar": 5.6361285340052465,
"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
"formula_anonymous": "A7B9C16",
"energy": -228.47747907,
"energy_per_atom": -7.1399212209375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.80947907,
"band_gap": 0.5915999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0002767,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.435000Z",
"spacegroup": 2
},
{
"id": "mp-1100518",
"created_at": "2022-09-04T14:47:24.249240Z",
"structure_string": "Li9 Mn7 O16\n1.0\n5.093615 0.000000 0.000000\n1.452933 5.883191 0.000000\n2.540526 1.937736 9.928598\nLi Mn O\n9 7 16\ndirect\n0.498250 0.813069 0.121755 Li\n0.511835 0.314947 0.120760 Li\n0.505520 0.435257 0.374493 Li\n0.498719 0.937777 0.374731 Li\n0.501281 0.062223 0.625269 Li\n0.494480 0.564743 0.625507 Li\n0.488165 0.685053 0.879240 Li\n0.501750 0.186931 0.878245 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.997004 0.627369 0.245750 Mn\n0.994961 0.136757 0.245850 Mn\n0.001565 0.249444 0.500017 Mn\n0.998435 0.750556 0.499983 Mn\n0.005039 0.863243 0.754150 Mn\n0.002996 0.372631 0.754250 Mn\n0.225741 0.144465 0.069016 O\n0.215819 0.690276 0.064309 O\n0.219878 0.785266 0.315974 O\n0.234941 0.269205 0.316544 O\n0.232770 0.391934 0.567636 O\n0.230206 0.892776 0.570477 O\n0.234732 0.013343 0.822402 O\n0.228705 0.535748 0.806209 O\n0.771295 0.464252 0.193791 O\n0.765268 0.986657 0.177598 O\n0.769794 0.107224 0.429523 O\n0.767230 0.608066 0.432364 O\n0.765059 0.730795 0.683456 O\n0.780122 0.214734 0.684026 O\n0.784181 0.309724 0.935691 O\n0.774259 0.855535 0.930984 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.9236776205841775,
"density_atomic": 0.10755311360949782,
"volume": 297.5274162325519,
"volume_molar": 5.599224939098552,
"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
"formula_anonymous": "A7B9C16",
"energy": -228.73863984,
"energy_per_atom": -7.148082495,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.07063984,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.000302,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.018000Z",
"spacegroup": 2
},
{
"id": "mp-1100540",
"created_at": "2022-09-04T14:40:14.802464Z",
"structure_string": "Li9 Mn7 O16\n1.0\n5.341618 0.000000 0.000000\n-0.000158 5.743685 0.000000\n-1.557972 -1.436091 9.674865\nLi Mn O\n9 7 16\ndirect\n0.126575 0.191681 0.749904 Li\n0.377976 0.060989 0.244208 Li\n0.622024 0.939011 0.755792 Li\n0.633065 0.440174 0.760967 Li\n0.873435 0.316735 0.250069 Li\n0.126565 0.683265 0.749931 Li\n0.366935 0.559826 0.239033 Li\n0.873425 0.808319 0.250096 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.500010 0.748698 0.000004 Mn\n0.249346 0.874228 0.497301 Mn\n0.749824 0.625634 0.502811 Mn\n0.250176 0.374366 0.497189 Mn\n0.499990 0.251302 0.999996 Mn\n0.750654 0.125772 0.502699 Mn\n0.786561 0.215121 0.896945 O\n0.086131 0.094972 0.379441 O\n0.331636 0.970868 0.883499 O\n0.340322 0.471047 0.884172 O\n0.589779 0.346076 0.384120 O\n0.786521 0.733366 0.896930 O\n0.086464 0.594413 0.378343 O\n0.589467 0.845954 0.383959 O\n0.410533 0.154046 0.616041 O\n0.668364 0.029132 0.116501 O\n0.913869 0.905028 0.620559 O\n0.913536 0.405587 0.621657 O\n0.213479 0.266634 0.103070 O\n0.410221 0.653924 0.615880 O\n0.659678 0.528953 0.115828 O\n0.213439 0.784879 0.103055 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.9328913961688574,
"density_atomic": 0.10780567519789966,
"volume": 296.8303843119332,
"volume_molar": 5.5861073630354925,
"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
"formula_anonymous": "A7B9C16",
"energy": -229.01415693,
"energy_per_atom": -7.1566924040625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.34615693,
"band_gap": 1.0164,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0003151,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.695000Z",
"spacegroup": 2
},
{
"id": "mp-774373",
"created_at": "2022-09-04T14:44:24.184871Z",
"structure_string": "Li6 Mn2 Fe4 B6 O18\n1.0\n3.148980 0.000000 0.000000\n0.000000 8.260208 0.000000\n0.000000 0.028071 14.304092\nLi Mn Fe B O\n6 2 4 6 18\ndirect\n0.500000 0.707292 0.992662 Li\n0.500000 0.660592 0.357944 Li\n0.500000 0.634975 0.649838 Li\n0.500000 0.206914 0.490148 Li\n0.500000 0.156770 0.856831 Li\n0.500000 0.132026 0.151664 Li\n0.000000 0.366466 0.005966 Mn\n0.000000 0.307948 0.679879 Mn\n0.000000 0.863346 0.503755 Fe\n0.000000 0.824014 0.816594 Fe\n0.000000 0.812171 0.180162 Fe\n0.000000 0.324649 0.316511 Fe\n0.500000 0.997175 0.665919 B\n0.000000 0.998773 0.999292 B\n0.500000 0.000178 0.333334 B\n0.500000 0.500696 0.168566 B\n0.000000 0.502069 0.499812 B\n0.500000 0.502554 0.833185 B\n0.500000 0.987712 0.430378 O\n0.500000 0.981200 0.762660 O\n0.500000 0.861480 0.608351 O\n0.500000 0.861117 0.278438 O\n0.000000 0.845710 0.958231 O\n0.500000 0.654100 0.127999 O\n0.500000 0.652600 0.789363 O\n0.000000 0.640497 0.443702 O\n0.000000 0.516396 0.596194 O\n0.500000 0.492582 0.930385 O\n0.500000 0.483117 0.265389 O\n0.500000 0.362526 0.112049 O\n0.500000 0.360840 0.780440 O\n0.000000 0.348949 0.457809 O\n0.500000 0.151569 0.625135 O\n0.500000 0.152460 0.291037 O\n0.000000 0.136437 0.943551 O\n0.000000 0.012101 0.096827 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.247988489603337,
"density_atomic": 0.09675676070635858,
"volume": 372.0670239184039,
"volume_molar": 6.223999972752542,
"formula_full": "Li6 Mn2 Fe4 B6 O18",
"formula_reduced": "Li3MnFe2(BO3)3",
"formula_anonymous": "AB2C3D3E9",
"energy": -278.72386258,
"energy_per_atom": -7.742329516111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.99786258,
"band_gap": 2.7431,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0003155,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.850000Z",
"spacegroup": 6
},
{
"id": "mp-1100530",
"created_at": "2022-09-04T14:45:19.281482Z",
"structure_string": "Li9 Mn7 O16\n1.0\n4.918535 -0.064272 1.978933\n2.154933 9.939700 -2.261083\n-0.132703 -0.082269 6.084376\nLi Mn O\n9 7 16\ndirect\n0.506337 0.119843 0.926408 Li\n0.501435 0.376846 0.314718 Li\n0.498565 0.623154 0.685282 Li\n0.493663 0.880157 0.073592 Li\n0.504725 0.121766 0.444264 Li\n0.502813 0.372210 0.810314 Li\n0.497187 0.627790 0.189686 Li\n0.495275 0.878234 0.555736 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.003373 0.753779 0.627884 Mn\n0.996627 0.246221 0.372116 Mn\n0.002332 0.498828 0.749536 Mn\n0.004971 0.754468 0.135082 Mn\n0.995029 0.245532 0.864918 Mn\n0.997668 0.501172 0.250464 Mn\n0.231510 0.068303 0.739756 O\n0.217293 0.316716 0.104321 O\n0.233115 0.566846 0.491428 O\n0.238606 0.822746 0.870419 O\n0.208305 0.064723 0.200151 O\n0.236898 0.315763 0.611262 O\n0.231071 0.571622 0.993013 O\n0.225050 0.806942 0.351181 O\n0.761393 0.177254 0.129581 O\n0.766885 0.433154 0.508572 O\n0.782707 0.683284 0.895679 O\n0.768490 0.931697 0.260244 O\n0.774950 0.193058 0.648819 O\n0.768929 0.428378 0.006986 O\n0.763102 0.684237 0.388738 O\n0.791695 0.935277 0.799850 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.896202279349632,
"density_atomic": 0.10679997872355405,
"volume": 299.62552785549013,
"volume_molar": 5.638709700109571,
"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
"formula_anonymous": "A7B9C16",
"energy": -228.76240358,
"energy_per_atom": -7.148825111875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.09440358,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0003329,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.043000Z",
"spacegroup": 2
},
{
"id": "mp-1100529",
"created_at": "2022-09-04T14:42:44.685961Z",
"structure_string": "Li9 Mn7 O16\n1.0\n5.286027 0.000000 0.000000\n-2.117802 -5.686827 0.000000\n-2.072362 0.137951 -9.904143\nLi Mn O\n9 7 16\ndirect\n0.497322 0.126717 0.375491 Li\n0.501390 0.376632 0.626451 Li\n0.503649 0.617568 0.878611 Li\n0.494257 0.866790 0.120534 Li\n0.498610 0.623368 0.373549 Li\n0.502678 0.873283 0.624509 Li\n0.505743 0.133210 0.879466 Li\n0.496351 0.382432 0.121389 Li\n0.000000 0.500000 0.000000 Li\n0.003215 0.249975 0.246156 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.996785 0.750025 0.753844 Mn\n0.004485 0.742825 0.245546 Mn\n0.000000 0.000000 0.500000 Mn\n0.995515 0.257175 0.754454 Mn\n0.780904 0.947885 0.316218 O\n0.769837 0.206963 0.569832 O\n0.774261 0.446356 0.806206 O\n0.768570 0.705800 0.068334 O\n0.765088 0.454536 0.316401 O\n0.768003 0.708083 0.568342 O\n0.763188 0.959345 0.822359 O\n0.791440 0.168169 0.064826 O\n0.231997 0.291917 0.431658 O\n0.234912 0.545464 0.683599 O\n0.208560 0.831831 0.935174 O\n0.236812 0.040655 0.177641 O\n0.230163 0.793037 0.430168 O\n0.219096 0.052115 0.683782 O\n0.231430 0.294200 0.931666 O\n0.225739 0.553644 0.193794 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.921064733467226,
"density_atomic": 0.10748149097071018,
"volume": 297.72568012403485,
"volume_molar": 5.602956104917726,
"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
"formula_anonymous": "A7B9C16",
"energy": -228.73272118,
"energy_per_atom": -7.147897536875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.06472118,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0003357,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.146000Z",
"spacegroup": 2
},
{
"id": "mp-768696",
"created_at": "2022-09-04T14:44:27.792346Z",
"structure_string": "Li6 Cr6 Fe2 O16\n1.0\n5.145289 -0.014974 -0.002803\n0.830595 7.750237 -0.004154\n2.560364 0.832172 7.268610\nLi Cr Fe O\n6 6 2 16\ndirect\n0.000369 0.006289 0.000196 Li\n0.000483 0.621560 0.122009 Li\n0.994671 0.509588 0.504388 Li\n0.005377 0.240357 0.245664 Li\n0.999537 0.128413 0.627944 Li\n0.999598 0.743761 0.749762 Li\n0.492048 0.814005 0.067166 Cr\n0.509916 0.435707 0.186068 Cr\n0.490060 0.314322 0.563973 Cr\n0.503302 0.189325 0.935952 Cr\n0.496702 0.560678 0.814041 Cr\n0.507966 0.936002 0.682787 Cr\n0.496826 0.059538 0.314075 Fe\n0.503172 0.690439 0.435944 Fe\n0.284327 0.036378 0.156940 O\n0.284249 0.405020 0.032201 O\n0.288667 0.649160 0.285258 O\n0.275283 0.269694 0.397998 O\n0.290970 0.901334 0.518704 O\n0.281478 0.543134 0.636641 O\n0.283157 0.147347 0.773619 O\n0.718496 0.206849 0.113410 O\n0.272444 0.781597 0.902222 O\n0.724695 0.480312 0.352040 O\n0.711341 0.100866 0.464742 O\n0.708998 0.848683 0.231260 O\n0.715760 0.344977 0.717824 O\n0.715678 0.713609 0.593041 O\n0.727579 0.968413 0.847733 O\n0.716848 0.602642 0.976395 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O",
"density": 4.1299805176669375,
"density_atomic": 0.10344331309606213,
"volume": 290.0139129548243,
"volume_molar": 5.821682020574466,
"formula_full": "Li6 Cr6 Fe2 O16",
"formula_reduced": "Li3Cr3FeO8",
"formula_anonymous": "AB3C3D8",
"energy": -230.05046326,
"energy_per_atom": -7.668348775333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.55246326,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0003738,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.026000Z",
"spacegroup": 2
},
{
"id": "mp-1100515",
"created_at": "2022-09-04T14:39:17.308302Z",
"structure_string": "Li9 Mn7 O16\n1.0\n5.096922 0.000000 0.000000\n-1.443005 5.887877 0.000000\n-1.788681 -1.031274 9.909840\nLi Mn O\n9 7 16\ndirect\n0.506436 0.877146 0.626255 Li\n0.497253 0.374909 0.624228 Li\n0.493564 0.122854 0.373745 Li\n0.502747 0.625091 0.375772 Li\n0.501929 0.373600 0.122040 Li\n0.487982 0.875555 0.120451 Li\n0.498071 0.626400 0.877960 Li\n0.512018 0.124445 0.879549 Li\n0.000000 0.000000 0.000000 Li\n0.996747 0.749009 0.754001 Mn\n0.000000 0.500000 0.000000 Mn\n0.995752 0.241428 0.754278 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.003253 0.250991 0.245999 Mn\n0.004248 0.758572 0.245722 Mn\n0.220058 0.557022 0.684380 O\n0.233683 0.072779 0.682886 O\n0.229991 0.821807 0.430783 O\n0.232387 0.324554 0.431152 O\n0.228391 0.060669 0.193970 O\n0.234586 0.576394 0.177595 O\n0.226316 0.320963 0.931082 O\n0.214150 0.776301 0.935525 O\n0.770009 0.178193 0.569217 O\n0.767613 0.675446 0.568848 O\n0.779942 0.442978 0.315620 O\n0.766317 0.927221 0.317114 O\n0.773684 0.679037 0.068918 O\n0.785850 0.223699 0.064475 O\n0.771609 0.939331 0.806030 O\n0.765414 0.423606 0.822405 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.9254273974217697,
"density_atomic": 0.10760107727145045,
"volume": 297.3947920546562,
"volume_molar": 5.5967290595127155,
"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
"formula_anonymous": "A7B9C16",
"energy": -228.73775009,
"energy_per_atom": -7.1480546903125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.06975009,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0003784,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.110000Z",
"spacegroup": 2
},
{
"id": "mp-1100487",
"created_at": "2022-09-04T14:42:47.536726Z",
"structure_string": "Li9 Mn7 O16\n1.0\n1.440950 6.803349 0.000000\n-1.440950 6.803349 0.000000\n0.000000 1.384416 15.314306\nLi Mn O\n9 7 16\ndirect\n0.813655 0.813655 0.560527 Li\n0.186345 0.186345 0.439473 Li\n0.555503 0.555503 0.317015 Li\n0.444497 0.444497 0.682985 Li\n0.060683 0.060683 0.812262 Li\n0.687410 0.687410 0.937591 Li\n0.939317 0.939317 0.187738 Li\n0.312590 0.312590 0.062409 Li\n0.500000 0.500000 0.500000 Li\n0.114923 0.114923 0.620105 Mn\n0.885077 0.885077 0.379895 Mn\n0.253722 0.253722 0.253563 Mn\n0.626826 0.626826 0.125964 Mn\n0.000000 0.000000 0.000000 Mn\n0.373174 0.373174 0.874036 Mn\n0.746278 0.746278 0.746437 Mn\n0.653894 0.653894 0.539495 O\n0.014411 0.014411 0.402398 O\n0.405939 0.405939 0.293151 O\n0.268524 0.268524 0.658887 O\n0.904404 0.904404 0.789516 O\n0.532353 0.532353 0.915200 O\n0.783491 0.783491 0.168255 O\n0.158086 0.158086 0.040747 O\n0.985589 0.985589 0.597602 O\n0.346106 0.346106 0.460505 O\n0.731476 0.731476 0.341113 O\n0.594061 0.594061 0.706849 O\n0.216509 0.216509 0.831745 O\n0.841914 0.841914 0.959253 O\n0.095596 0.095596 0.210484 O\n0.467647 0.467647 0.084800 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8879559027816764,
"density_atomic": 0.10657393480209956,
"volume": 300.2610353030672,
"volume_molar": 5.6506694354324996,
"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
"formula_anonymous": "A7B9C16",
"energy": -228.52395099,
"energy_per_atom": -7.1413734684375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.85595099,
"band_gap": 1.2325,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0003913,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.723000Z",
"spacegroup": 12
}
]
}