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_theoretical&page=11533",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=11531",
"results": [
{
"id": "mp-1412672",
"created_at": "2022-09-04T14:43:56.865806Z",
"structure_string": "Mn4 Zn4 O8\n1.0\n1.524650 8.192224 0.000000\n-1.524650 8.192224 0.000000\n0.000000 7.950525 8.374840\nMn Zn O\n4 4 8\ndirect\n0.173862 0.173862 0.927048 Mn\n0.406227 0.406227 0.282091 Mn\n0.593773 0.593773 0.717909 Mn\n0.826138 0.826138 0.072952 Mn\n0.577020 0.577020 0.266115 Zn\n0.422980 0.422980 0.733885 Zn\n0.188749 0.188749 0.386084 Zn\n0.811251 0.811251 0.613916 Zn\n0.421415 0.421415 0.913876 O\n0.193472 0.193472 0.713558 O\n0.806528 0.806528 0.286442 O\n0.578585 0.578585 0.086124 O\n0.820458 0.820458 0.778092 O\n0.941026 0.941026 0.386554 O\n0.179542 0.179542 0.221908 O\n0.058974 0.058974 0.613446 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mn",
"Zn",
"O"
],
"chemical_system": "Mn-O-Zn",
"density": 4.836834322883176,
"density_atomic": 0.07647887511541342,
"volume": 209.2080979990171,
"volume_molar": 7.874253839262222,
"formula_full": "Mn4 Zn4 O8",
"formula_reduced": "MnZnO2",
"formula_anonymous": "ABC2",
"energy": -109.03147301,
"energy_per_atom": -6.814467063125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.86347301,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0022004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.280000Z",
"spacegroup": 12
},
{
"id": "mp-1026751",
"created_at": "2022-09-04T14:43:56.942500Z",
"structure_string": "La1 Mg14 Mo1\n1.0\n6.493681 0.000000 0.000000\n-3.246840 5.623692 -0.000000\n0.000000 0.000000 10.171457\nLa Mg Mo\n1 14 1\ndirect\n0.166667 0.333333 0.125000 La\n0.179236 0.839618 0.125000 Mg\n0.163831 0.831915 0.625000 Mg\n0.660382 0.320764 0.125000 Mg\n0.668085 0.336169 0.625000 Mg\n0.660382 0.839618 0.125000 Mg\n0.668085 0.831915 0.625000 Mg\n0.331751 0.168249 0.391623 Mg\n0.331751 0.168249 0.858377 Mg\n0.331751 0.663504 0.391623 Mg\n0.331751 0.663504 0.858377 Mg\n0.836496 0.168249 0.391623 Mg\n0.836496 0.168249 0.858377 Mg\n0.833333 0.666667 0.367187 Mg\n0.833333 0.666667 0.882813 Mg\n0.166667 0.333333 0.625000 Mo\n",
"nsites": 16,
"nelements": 3,
"elements": [
"La",
"Mg",
"Mo"
],
"chemical_system": "La-Mg-Mo",
"density": 2.5710380410149645,
"density_atomic": 0.043074905949325046,
"volume": 371.4459648228369,
"volume_molar": 13.980624280607078,
"formula_full": "La1 Mg14 Mo1",
"formula_reduced": "LaMg14Mo",
"formula_anonymous": "ABC14",
"energy": -35.7528442,
"energy_per_atom": -2.2345527625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.7528442,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3813387,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.705000Z",
"spacegroup": 187
},
{
"id": "mp-764512",
"created_at": "2022-09-04T14:43:56.454209Z",
"structure_string": "Li5 Fe8 B8 O24\n1.0\n-5.271667 0.000000 0.000000\n-0.027894 -9.043745 0.000000\n2.426589 4.468028 10.225796\nLi Fe B O\n5 8 8 24\ndirect\n0.167855 0.848013 0.662580 Li\n0.354452 0.701871 0.399950 Li\n0.606954 0.945842 0.905194 Li\n0.920214 0.569248 0.159072 Li\n0.427241 0.073972 0.163462 Li\n0.404404 0.727358 0.129529 Fe\n0.088084 0.768257 0.878083 Fe\n0.842818 0.866837 0.388533 Fe\n0.655632 0.635010 0.622903 Fe\n0.353518 0.345673 0.381119 Fe\n0.145781 0.169951 0.634299 Fe\n0.909895 0.226200 0.133881 Fe\n0.602840 0.273190 0.873147 Fe\n0.648895 0.977091 0.636028 B\n0.887163 0.889191 0.124033 B\n0.143449 0.494038 0.628151 B\n0.408106 0.395132 0.125533 B\n0.858054 0.524914 0.374645 B\n0.599540 0.606762 0.880116 B\n0.340996 0.012834 0.373165 B\n0.110560 0.107663 0.879963 B\n0.132950 0.869247 0.095332 O\n0.440247 0.855852 0.327077 O\n0.228079 0.966357 0.867521 O\n0.510238 0.834366 0.619587 O\n0.886459 0.967026 0.602194 O\n0.785967 0.780820 0.165186 O\n0.284687 0.536076 0.143085 O\n0.035971 0.647364 0.663449 O\n0.687677 0.710459 0.827597 O\n0.630551 0.546579 0.424315 O\n0.977780 0.653719 0.364146 O\n0.392042 0.654940 0.940137 O\n0.641558 0.378138 0.082919 O\n0.372103 0.484545 0.583681 O\n0.307933 0.277664 0.156599 O\n0.959932 0.378467 0.333261 O\n0.719199 0.473798 0.877491 O\n0.231010 0.224775 0.856516 O\n0.144318 0.031598 0.436606 O\n0.452350 0.127096 0.345484 O\n0.021767 0.372676 0.638453 O\n0.743630 0.008637 0.104219 O\n0.540198 0.122222 0.683927 O\n0.867449 0.128361 0.913791 O\n",
"nsites": 45,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.2423853832589917,
"density_atomic": 0.09230370038892215,
"volume": 487.5210832327659,
"volume_molar": 6.524267970434205,
"formula_full": "Li5 Fe8 B8 O24",
"formula_reduced": "Li5Fe8(BO3)8",
"formula_anonymous": "A5B8C8D24",
"energy": -351.94355264,
"energy_per_atom": -7.820967836444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -317.40755264,
"band_gap": 1.4401000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.0016149,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.311000Z",
"spacegroup": 1
},
{
"id": "mp-1176232",
"created_at": "2022-09-04T14:43:56.456980Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n-5.870975 0.000000 0.000000\n2.812997 5.883166 0.000000\n-0.005091 -0.117940 -8.245268\nLi Mn Co O\n9 2 5 16\ndirect\n0.244290 0.493541 0.000666 Li\n0.890048 0.254386 0.743980 Li\n0.615452 0.746881 0.258409 Li\n0.996337 0.998798 0.497742 Li\n0.368639 0.258045 0.744130 Li\n0.748833 0.499507 0.004848 Li\n0.132656 0.745036 0.259353 Li\n0.506209 0.009061 0.498528 Li\n0.253646 0.501273 0.499021 Li\n0.001208 0.001505 0.997115 Mn\n0.126624 0.745025 0.746008 Mn\n0.615788 0.738922 0.743930 Co\n0.874779 0.250438 0.254476 Co\n0.498455 0.000220 0.003043 Co\n0.751769 0.500028 0.501472 Co\n0.375391 0.259124 0.254751 Co\n0.878234 0.235246 0.007668 O\n0.476251 0.961917 0.744090 O\n0.248405 0.482846 0.247996 O\n0.639831 0.734986 0.516332 O\n0.010190 0.992062 0.760921 O\n0.349687 0.231667 0.000731 O\n0.747094 0.495063 0.267627 O\n0.096291 0.733332 0.514239 O\n0.650598 0.767406 0.980817 O\n0.240254 0.516009 0.753233 O\n0.000208 0.004218 0.234340 O\n0.416948 0.279185 0.497992 O\n0.764987 0.520265 0.738401 O\n0.112487 0.760150 0.984841 O\n0.498685 0.014787 0.252675 O\n0.869725 0.269072 0.490626 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.215626877317131,
"density_atomic": 0.11236314031254697,
"volume": 284.79090127767404,
"volume_molar": 5.359534045816927,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.24670833,
"energy_per_atom": -6.5077096353125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.72870833,
"band_gap": 0.3946,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999811,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.049000Z",
"spacegroup": 1
},
{
"id": "mp-1404877",
"created_at": "2022-09-04T14:43:56.462175Z",
"structure_string": "Al2 Ag2 O6\n1.0\n1.704142 -2.951661 0.000000\n1.704142 2.951661 0.000000\n0.000000 0.000000 11.579135\nAl Ag O\n2 2 6\ndirect\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.666667 0.333333 0.750000 Ag\n0.333333 0.666667 0.250000 Ag\n0.333333 0.666667 0.431951 O\n0.666667 0.333333 0.931951 O\n0.666667 0.333333 0.568049 O\n0.333333 0.666667 0.068049 O\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Al",
"Ag",
"O"
],
"chemical_system": "Ag-Al-O",
"density": 5.213036809008493,
"density_atomic": 0.085846309513055,
"volume": 116.48724396800377,
"volume_molar": 7.015025799197796,
"formula_full": "Al2 Ag2 O6",
"formula_reduced": "AlAgO3",
"formula_anonymous": "ABC3",
"energy": -56.67360678,
"energy_per_atom": -5.667360678,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.55160678,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0614073,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.082000Z",
"spacegroup": 194
},
{
"id": "mp-1027926",
"created_at": "2022-09-04T14:43:56.462077Z",
"structure_string": "Li1 Mg14 Fe1\n1.0\n6.303471 -0.032782 0.000000\n-3.180126 5.508139 0.000000\n0.000000 0.000000 9.911567\nLi Mg Fe\n1 14 1\ndirect\n0.165962 0.832980 0.125000 Li\n0.169414 0.334707 0.625000 Mg\n0.171379 0.835689 0.625000 Mg\n0.674296 0.339006 0.125000 Mg\n0.665570 0.330914 0.625000 Mg\n0.674296 0.835289 0.125000 Mg\n0.665570 0.834655 0.625000 Mg\n0.323420 0.167474 0.359785 Mg\n0.323420 0.167474 0.890215 Mg\n0.323420 0.655947 0.359785 Mg\n0.323420 0.655947 0.890215 Mg\n0.842136 0.171068 0.365006 Mg\n0.842136 0.171068 0.884994 Mg\n0.834110 0.667056 0.375523 Mg\n0.834110 0.667056 0.874477 Mg\n0.167344 0.333671 0.125000 Fe\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Mg",
"Fe"
],
"chemical_system": "Fe-Li-Mg",
"density": 1.950713473690141,
"density_atomic": 0.04663360376741798,
"volume": 343.1002261759341,
"volume_molar": 12.913736605120699,
"formula_full": "Li1 Mg14 Fe1",
"formula_reduced": "LiMg14Fe",
"formula_anonymous": "ABC14",
"energy": -31.61670148,
"energy_per_atom": -1.9760438425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.61670148,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.012636,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.920000Z",
"spacegroup": 38
},
{
"id": "mp-1229027",
"created_at": "2022-09-04T14:43:59.641169Z",
"structure_string": "Al1 Cu1 Sn1 Se4\n1.0\n-2.829976 2.829976 5.668448\n2.829976 -2.829976 5.668448\n2.829976 2.829976 -5.668448\nAl Cu Sn Se\n1 1 1 4\ndirect\n0.750000 0.250000 0.500000 Al\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 0.000000 Sn\n0.100119 0.104352 0.458973 Se\n0.645379 0.641146 0.541027 Se\n0.358854 0.899881 0.004233 Se\n0.895648 0.354621 0.995767 Se\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Al",
"Cu",
"Sn",
"Se"
],
"chemical_system": "Al-Cu-Se-Sn",
"density": 4.801565692513809,
"density_atomic": 0.03854857929946192,
"volume": 181.58905275395477,
"volume_molar": 15.62221194513402,
"formula_full": "Al1 Cu1 Sn1 Se4",
"formula_reduced": "AlCuSnSe4",
"formula_anonymous": "ABCD4",
"energy": -31.247496450000003,
"energy_per_atom": -4.463928064285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.35949645,
"band_gap": 0.5512999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.97e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.276000Z",
"spacegroup": 82
},
{
"id": "mp-1274754",
"created_at": "2022-09-04T14:43:56.462857Z",
"structure_string": "Sr4 Cr2 Os2 O12\n1.0\n-3.965894 -3.965881 0.000001\n0.000015 3.965866 -3.965859\n3.964970 -3.964953 -7.930814\nSr Cr Os O\n4 2 2 12\ndirect\n0.876030 0.752033 0.372026 Sr\n0.373914 0.747860 0.878221 Sr\n0.623974 0.247973 0.127973 Sr\n0.126081 0.252130 0.621797 Sr\n0.001453 0.002928 0.995602 Cr\n0.498537 0.997054 0.504458 Cr\n0.749989 0.499983 0.749999 Os\n0.250008 0.500017 0.249966 Os\n0.623126 0.749100 0.125030 O\n0.121848 0.748039 0.625841 O\n0.876887 0.250893 0.374969 O\n0.378209 0.251995 0.874144 O\n0.374018 0.250906 0.374969 O\n0.873761 0.252004 0.874145 O\n0.125961 0.749111 0.125026 O\n0.626214 0.748029 0.625834 O\n0.374021 0.748015 0.375028 O\n0.873754 0.747514 0.874210 O\n0.125974 0.251953 0.124983 O\n0.626240 0.252463 0.625777 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Cr",
"Os",
"O"
],
"chemical_system": "Cr-O-Os-Sr",
"density": 6.835761628831613,
"density_atomic": 0.08017317475931915,
"volume": 249.4599978114905,
"volume_molar": 7.511416104050438,
"formula_full": "Sr4 Cr2 Os2 O12",
"formula_reduced": "Sr2CrOsO6",
"formula_anonymous": "ABC2D6",
"energy": -153.48143327,
"energy_per_atom": -7.6740716634999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.23943327,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4666917,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.446000Z",
"spacegroup": 166
},
{
"id": "mp-755837",
"created_at": "2022-09-04T14:43:56.505477Z",
"structure_string": "Li5 Mn3 Ni2 O10\n1.0\n5.045258 0.186634 0.029036\n-1.030288 5.045569 -0.085901\n-1.703401 -2.624058 7.224285\nLi Mn Ni O\n5 3 2 10\ndirect\n0.197543 0.934560 0.424977 Li\n0.392032 0.280429 0.764680 Li\n0.499999 0.499996 0.500000 Li\n0.607966 0.719562 0.235320 Li\n0.802455 0.065432 0.575023 Li\n0.000017 0.500054 0.000003 Mn\n0.690863 0.898168 0.894507 Mn\n0.309136 0.101828 0.105495 Mn\n0.098490 0.687735 0.682442 Ni\n0.901512 0.312265 0.317554 Ni\n0.038341 0.110653 0.871546 O\n0.362753 0.739003 0.955919 O\n0.143310 0.306048 0.552693 O\n0.235940 0.459472 0.217858 O\n0.475149 0.906568 0.673905 O\n0.524849 0.093425 0.326095 O\n0.764056 0.540523 0.782140 O\n0.856688 0.693945 0.447307 O\n0.637246 0.260990 0.044081 O\n0.961657 0.889344 0.128455 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Ni",
"O"
],
"chemical_system": "Li-Mn-Ni-O",
"density": 4.291966045821466,
"density_atomic": 0.10839516543028922,
"volume": 184.51007404811187,
"volume_molar": 5.555728187778763,
"formula_full": "Li5 Mn3 Ni2 O10",
"formula_reduced": "Li5Mn3(NiO5)2",
"formula_anonymous": "A2B3C5D10",
"energy": -136.24387725,
"energy_per_atom": -6.8121938625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.28787725,
"band_gap": 0.4676999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0387128,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.082000Z",
"spacegroup": 2
},
{
"id": "mp-540416",
"created_at": "2022-09-04T14:43:56.756082Z",
"structure_string": "Mn4 P8 O28\n1.0\n5.016018 0.000000 0.000000\n0.000000 8.490965 0.000000\n0.000000 5.754821 11.932279\nMn P O\n4 8 28\ndirect\n0.252267 0.732449 0.528540 Mn\n0.752267 0.267551 0.971460 Mn\n0.247733 0.732449 0.028540 Mn\n0.747733 0.267551 0.471460 Mn\n0.742580 0.835467 0.635098 P\n0.260414 0.314253 0.114811 P\n0.242580 0.164533 0.864902 P\n0.239586 0.314253 0.614811 P\n0.760414 0.685747 0.385189 P\n0.757420 0.835467 0.135098 P\n0.739586 0.685747 0.885189 P\n0.257420 0.164533 0.364902 P\n0.452973 0.773165 0.639010 O\n0.943612 0.710502 0.620362 O\n0.818933 0.512053 0.884680 O\n0.553449 0.310446 0.082373 O\n0.220104 0.170992 0.242558 O\n0.199557 0.976700 0.445879 O\n0.078015 0.245714 0.050976 O\n0.318933 0.487947 0.615320 O\n0.443612 0.289498 0.879638 O\n0.952973 0.226835 0.860990 O\n0.578015 0.754286 0.449024 O\n0.699557 0.023300 0.054121 O\n0.720104 0.829008 0.257442 O\n0.946551 0.310446 0.582373 O\n0.053449 0.689554 0.417627 O\n0.279896 0.170992 0.742558 O\n0.300443 0.976700 0.945879 O\n0.421985 0.245714 0.550976 O\n0.047027 0.773165 0.139010 O\n0.556388 0.710502 0.120362 O\n0.681067 0.512053 0.384680 O\n0.921985 0.754286 0.949024 O\n0.800443 0.023300 0.554121 O\n0.779896 0.829008 0.757442 O\n0.446551 0.689554 0.917627 O\n0.181067 0.487947 0.115320 O\n0.056388 0.289498 0.379638 O\n0.547027 0.226835 0.360990 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 2.991437921472608,
"density_atomic": 0.07870828596859458,
"volume": 508.20570550806315,
"volume_molar": 7.65121573401166,
"formula_full": "Mn4 P8 O28",
"formula_reduced": "MnP2O7",
"formula_anonymous": "AB2C7",
"energy": -313.48257208,
"energy_per_atom": -7.837064302,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -287.57457208,
"band_gap": 0.9892,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9991608,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.226000Z",
"spacegroup": 14
},
{
"id": "mp-1220754",
"created_at": "2022-09-04T14:43:57.006178Z",
"structure_string": "Na1 Hf4 N4 Cl4\n1.0\n3.645951 0.000000 0.000000\n0.000000 6.307427 0.000000\n0.000000 2.128998 10.030378\nNa Hf N Cl\n1 4 4 4\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.705615 0.376325 Hf\n0.000000 0.209403 0.380570 Hf\n0.500000 0.294385 0.623675 Hf\n0.000000 0.790597 0.619430 Hf\n0.500000 0.639204 0.589308 N\n0.000000 0.133320 0.592438 N\n0.500000 0.360796 0.410692 N\n0.000000 0.866680 0.407562 N\n0.000000 0.395442 0.816348 Cl\n0.500000 0.889946 0.823154 Cl\n0.000000 0.604558 0.183652 Cl\n0.500000 0.110054 0.176846 Cl\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Na",
"Hf",
"N",
"Cl"
],
"chemical_system": "Cl-Hf-N-Na",
"density": 6.729489660505434,
"density_atomic": 0.056358962787565595,
"volume": 230.66428757748844,
"volume_molar": 10.685329293051959,
"formula_full": "Na1 Hf4 N4 Cl4",
"formula_reduced": "NaHf4(NCl)4",
"formula_anonymous": "AB4C4D4",
"energy": -107.21800171,
"energy_per_atom": -8.247538593076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.76200171,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.007948,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.479000Z",
"spacegroup": 10
},
{
"id": "mp-768714",
"created_at": "2022-09-04T14:43:56.469519Z",
"structure_string": "Li4 Ti2 V3 Ni3 O16\n1.0\n5.863957 0.000000 0.000000\n-2.923669 5.116188 0.000000\n-0.006405 -0.100913 9.608024\nLi Ti V Ni O\n4 2 3 3 16\ndirect\n0.341238 0.682769 0.103992 Li\n0.005604 0.001680 0.011265 Li\n0.997886 0.995480 0.502006 Li\n0.660374 0.336882 0.595549 Li\n0.334814 0.664372 0.489723 Ti\n0.640379 0.287199 0.009976 Ti\n0.167623 0.811400 0.773125 V\n0.660634 0.812839 0.787545 V\n0.822886 0.639079 0.265099 V\n0.169490 0.336162 0.794265 Ni\n0.338593 0.168806 0.291780 Ni\n0.830362 0.168497 0.292007 Ni\n0.163209 0.819903 0.405031 O\n0.468536 0.970799 0.669345 O\n0.331225 0.692781 0.897414 O\n0.005710 0.986774 0.694824 O\n0.986523 0.972857 0.200360 O\n0.657630 0.822915 0.405528 O\n0.032480 0.531431 0.664680 O\n0.499115 0.545364 0.665522 O\n0.843796 0.673447 0.895838 O\n0.169804 0.337791 0.413715 O\n0.535158 0.504330 0.154995 O\n0.971496 0.502519 0.156043 O\n0.687710 0.376010 0.393665 O\n0.334520 0.162131 0.907017 O\n0.524649 0.048418 0.149736 O\n0.818259 0.147364 0.902113 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Ti",
"V",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Ti-V",
"density": 4.080863504559265,
"density_atomic": 0.09713744596725692,
"volume": 288.2513506628354,
"volume_molar": 6.1996078855418375,
"formula_full": "Li4 Ti2 V3 Ni3 O16",
"formula_reduced": "Li4Ti2V3Ni3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -213.59950835,
"energy_per_atom": -7.628553869642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.88450835,
"band_gap": 0.9159000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0002387,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.793000Z",
"spacegroup": 1
}
]
}