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=created_at&page=10203",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=created_at&page=10201",
"results": [
{
"id": "mp-559959",
"created_at": "2022-09-04T14:46:59.082084Z",
"structure_string": "Rb2 Co1 F4\n1.0\n-2.101867 2.101867 6.938967\n2.101867 -2.101867 6.938967\n2.101867 2.101867 -6.938967\nRb Co F\n2 1 4\ndirect\n0.645246 0.645246 0.000000 Rb\n0.354754 0.354754 0.000000 Rb\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 F\n0.500000 0.000000 0.500000 F\n0.853290 0.853290 0.000000 F\n0.146710 0.146710 0.000000 F\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Rb",
"Co",
"F"
],
"chemical_system": "Co-F-Rb",
"density": 4.1419983707683325,
"density_atomic": 0.05708641406161816,
"volume": 122.62111949165896,
"volume_molar": 10.54916631039357,
"formula_full": "Rb2 Co1 F4",
"formula_reduced": "Rb2CoF4",
"formula_anonymous": "AB2C4",
"energy": -34.95181938,
"energy_per_atom": -4.993117054285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.46581938,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9992237,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.837000Z",
"spacegroup": 139
},
{
"id": "mp-850982",
"created_at": "2022-09-04T14:46:59.085899Z",
"structure_string": "Li2 Co6 O4 F12\n1.0\n0.023625 4.601089 -0.008027\n-0.657776 -0.013043 5.466468\n10.217947 0.052861 -0.051389\nLi Co O F\n2 6 4 12\ndirect\n0.000000 0.000001 0.999999 Li\n0.500002 0.999998 0.500001 Li\n0.000000 0.499999 0.500000 Co\n0.968052 0.730407 0.246102 Co\n0.031951 0.269593 0.753898 Co\n0.499998 0.500002 0.000000 Co\n0.470846 0.270953 0.255517 Co\n0.529153 0.729044 0.744483 Co\n0.693364 0.526372 0.172769 O\n0.189823 0.469865 0.331413 O\n0.810178 0.530135 0.668587 O\n0.306638 0.473633 0.827231 O\n0.195931 0.717203 0.074256 F\n0.689031 0.275974 0.422290 F\n0.310971 0.724021 0.577711 F\n0.804064 0.282799 0.925743 F\n0.302907 0.228440 0.074217 F\n0.800722 0.774195 0.426939 F\n0.199278 0.225800 0.573060 F\n0.697088 0.771562 0.925783 F\n0.775962 0.029674 0.182733 F\n0.273916 0.966013 0.313772 F\n0.726086 0.033985 0.686229 F\n0.224041 0.970330 0.817268 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 4.26365409236981,
"density_atomic": 0.09344496534319986,
"volume": 256.83566698167243,
"volume_molar": 6.4445855781338155,
"formula_full": "Li2 Co6 O4 F12",
"formula_reduced": "LiCo3(OF3)2",
"formula_anonymous": "AB2C3D6",
"energy": -139.79380744,
"energy_per_atom": -5.824741976666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.67380744000002,
"band_gap": 0.1858999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0509123,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.827000Z",
"spacegroup": 14
},
{
"id": "mp-1306312",
"created_at": "2022-09-04T14:46:59.091283Z",
"structure_string": "Li4 Ti2 V6 O16\n1.0\n6.036711 -0.054092 0.025561\n-0.043147 6.798271 4.851607\n0.052905 -3.469369 4.952090\nLi Ti V O\n4 2 6 16\ndirect\n0.253890 0.125990 0.006601 Li\n0.753545 0.626016 0.507897 Li\n0.746473 0.873992 0.992072 Li\n0.246122 0.373986 0.493324 Li\n0.000457 0.498682 0.000430 Ti\n0.499485 0.001350 0.499784 Ti\n0.250031 0.750064 0.749923 V\n0.750004 0.249945 0.749885 V\n0.249996 0.749968 0.249955 V\n0.499076 0.499952 0.000574 V\n0.000881 0.000085 0.499479 V\n0.749964 0.249840 0.250100 V\n0.530142 0.259868 0.005857 O\n0.029660 0.760387 0.508170 O\n0.470357 0.739620 0.991901 O\n0.969835 0.240153 0.494120 O\n0.757733 0.480466 0.232383 O\n0.259451 0.981307 0.730945 O\n0.757947 0.491395 0.782152 O\n0.258252 0.992170 0.281466 O\n0.980676 0.264655 0.007123 O\n0.476557 0.763422 0.504110 O\n0.023477 0.736573 0.995909 O\n0.519342 0.235369 0.492852 O\n0.241730 0.507884 0.218524 O\n0.742048 0.008654 0.717844 O\n0.240581 0.518647 0.769037 O\n0.742290 0.019559 0.267584 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ti",
"V",
"O"
],
"chemical_system": "Li-O-Ti-V",
"density": 3.7324928735966796,
"density_atomic": 0.0918608047657869,
"volume": 304.8089995661399,
"volume_molar": 6.555723929650262,
"formula_full": "Li4 Ti2 V6 O16",
"formula_reduced": "Li2TiV3O8",
"formula_anonymous": "AB2C3D8",
"energy": -233.27495364000004,
"energy_per_atom": -8.331248344285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -212.08295364,
"band_gap": 1.0776000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0003007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.952000Z",
"spacegroup": 12
},
{
"id": "mp-1075693",
"created_at": "2022-09-04T14:46:59.094965Z",
"structure_string": "Mg10 Si18\n1.0\n7.606799 0.000000 0.000000\n3.778542 6.673121 0.000000\n1.692399 2.436783 9.590076\nMg Si\n10 18\ndirect\n0.514030 0.967028 0.714736 Mg\n0.164128 0.885232 0.356603 Mg\n0.376821 0.410741 0.532916 Mg\n0.722548 0.499185 0.391924 Mg\n0.124869 0.186099 0.537849 Mg\n0.880310 0.688959 0.555739 Mg\n0.363749 0.973325 0.057926 Mg\n0.784290 0.950128 0.913696 Mg\n0.874618 0.215179 0.062449 Mg\n0.464533 0.605104 0.919157 Mg\n0.770966 0.844639 0.217672 Si\n0.118379 0.537656 0.975027 Si\n0.722881 0.119345 0.361126 Si\n0.127510 0.793506 0.695867 Si\n0.447159 0.518322 0.229123 Si\n0.717770 0.363488 0.721635 Si\n0.489117 0.232043 0.122723 Si\n0.831267 0.592828 0.852157 Si\n0.125948 0.296938 0.198408 Si\n0.805764 0.098027 0.594393 Si\n0.126090 0.999132 0.848632 Si\n0.111372 0.779056 0.097928 Si\n0.490936 0.974791 0.399879 Si\n0.130336 0.325474 0.760942 Si\n0.429272 0.296841 0.852751 Si\n0.720993 0.612398 0.104890 Si\n0.468241 0.703394 0.592011 Si\n0.096208 0.531267 0.331614 Si\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.5535216787393304,
"density_atomic": 0.057518167602653845,
"volume": 486.802712378273,
"volume_molar": 10.469980201041981,
"formula_full": "Mg10 Si18",
"formula_reduced": "Mg5Si9",
"formula_anonymous": "A5B9",
"energy": -107.77338442,
"energy_per_atom": -3.8490494435714284,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.05138442,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007051,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.029000Z",
"spacegroup": 1
},
{
"id": "mp-1224056",
"created_at": "2022-09-04T14:46:59.098702Z",
"structure_string": "Ho3 Sc2 S7\n1.0\n1.866571 6.183536 0.000000\n-1.866571 6.183536 0.000000\n0.000000 2.839567 11.024981\nHo Sc S\n3 2 7\ndirect\n0.698741 0.698741 0.187485 Ho\n0.301669 0.301669 0.809262 Ho\n0.888315 0.888315 0.425412 Ho\n0.112043 0.112043 0.579481 Sc\n0.000483 0.000483 0.997473 Sc\n0.034630 0.034630 0.209047 S\n0.968050 0.968050 0.784666 S\n0.735191 0.735191 0.647418 S\n0.254221 0.254221 0.356810 S\n0.346552 0.346552 0.048003 S\n0.654761 0.654762 0.950457 S\n0.505344 0.505344 0.504485 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ho",
"Sc",
"S"
],
"chemical_system": "Ho-S-Sc",
"density": 5.279503240389441,
"density_atomic": 0.04715111781089453,
"volume": 254.50085930364375,
"volume_molar": 12.771999985562484,
"formula_full": "Ho3 Sc2 S7",
"formula_reduced": "Ho3Sc2S7",
"formula_anonymous": "A2B3C7",
"energy": -83.08174942,
"energy_per_atom": -6.923479118333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.56074942,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0156104,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.200000Z",
"spacegroup": 8
},
{
"id": "mp-545646",
"created_at": "2022-09-04T14:46:59.100439Z",
"structure_string": "Na4 Co2 Ge2 O8\n1.0\n5.685549 0.000000 0.000000\n0.000000 5.407090 0.000000\n0.000000 5.409696 7.228652\nNa Co Ge O\n4 2 2 8\ndirect\n0.322906 0.239497 0.749042 Na\n0.177935 0.500032 0.992811 Na\n0.822065 0.500032 0.492811 Na\n0.677094 0.239497 0.249042 Na\n0.186168 0.001789 0.500391 Co\n0.813832 0.001789 0.000391 Co\n0.685002 0.760437 0.746369 Ge\n0.314998 0.760437 0.246369 Ge\n0.153422 0.876035 0.044071 O\n0.205416 0.414154 0.451575 O\n0.707429 0.062263 0.772226 O\n0.618033 0.703094 0.220316 O\n0.381967 0.703094 0.720316 O\n0.846578 0.876035 0.544071 O\n0.292571 0.062263 0.272226 O\n0.794584 0.414154 0.951575 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Na",
"Co",
"Ge",
"O"
],
"chemical_system": "Co-Ge-Na-O",
"density": 3.6098853751667885,
"density_atomic": 0.07199903239655846,
"volume": 222.22520869273234,
"volume_molar": 8.364196794800062,
"formula_full": "Na4 Co2 Ge2 O8",
"formula_reduced": "Na2CoGeO4",
"formula_anonymous": "ABC2D4",
"energy": -99.39762747,
"energy_per_atom": -6.212351716875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.62562747,
"band_gap": 1.9531,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0112378,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.156000Z",
"spacegroup": 7
},
{
"id": "mp-1203225",
"created_at": "2022-09-04T14:46:59.101840Z",
"structure_string": "Al4 Se6 O24\n1.0\n7.136039 -4.629553 0.000000\n7.136039 4.629553 0.000000\n4.132585 0.000000 7.434888\nAl Se O\n4 6 24\ndirect\n0.295040 0.295040 0.295040 Al\n0.795040 0.795040 0.795040 Al\n0.063770 0.063770 0.063770 Al\n0.563770 0.563770 0.563770 Al\n0.574039 0.493145 0.963983 Se\n0.463983 0.993145 0.074039 Se\n0.963983 0.574039 0.493145 Se\n0.074039 0.463983 0.993145 Se\n0.493145 0.963983 0.574039 Se\n0.993145 0.074039 0.463983 Se\n0.661217 0.982533 0.906872 O\n0.406872 0.482533 0.161217 O\n0.906872 0.661217 0.982533 O\n0.161217 0.406872 0.482533 O\n0.982533 0.906872 0.661217 O\n0.482533 0.161217 0.406872 O\n0.304378 0.063438 0.957460 O\n0.457460 0.563438 0.804378 O\n0.957460 0.304378 0.063438 O\n0.804378 0.457460 0.563438 O\n0.063438 0.957460 0.304378 O\n0.563438 0.804378 0.457460 O\n0.096374 0.430695 0.197150 O\n0.697150 0.930695 0.596374 O\n0.197150 0.096374 0.430695 O\n0.596374 0.697150 0.930695 O\n0.430695 0.197150 0.096374 O\n0.930695 0.596374 0.697150 O\n0.034487 0.131878 0.834742 O\n0.334742 0.631878 0.534487 O\n0.834742 0.034487 0.131878 O\n0.534487 0.334742 0.631878 O\n0.131878 0.834742 0.034487 O\n0.631878 0.534487 0.334742 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Al",
"Se",
"O"
],
"chemical_system": "Al-O-Se",
"density": 3.264208749378248,
"density_atomic": 0.06921149264065792,
"volume": 491.2478939953809,
"volume_molar": 8.701070487334537,
"formula_full": "Al4 Se6 O24",
"formula_reduced": "Al2(SeO4)3",
"formula_anonymous": "A2B3C12",
"energy": -200.58412808,
"energy_per_atom": -5.899533178823529,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.09612808,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0001819,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.076000Z",
"spacegroup": 161
},
{
"id": "mp-865552",
"created_at": "2022-09-04T14:46:59.107070Z",
"structure_string": "Ce1 Cd1 Ag2\n1.0\n0.000000 3.572452 3.572452\n3.572452 0.000000 3.572452\n3.572452 3.572452 0.000000\nCe Cd Ag\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Cd\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ce",
"Cd",
"Ag"
],
"chemical_system": "Ag-Cd-Ce",
"density": 8.527271862720372,
"density_atomic": 0.04386627823044532,
"volume": 91.18621778183604,
"volume_molar": 13.728405971355789,
"formula_full": "Ce1 Cd1 Ag2",
"formula_reduced": "CeCdAg2",
"formula_anonymous": "ABC2",
"energy": -13.21052129,
"energy_per_atom": -3.3026303225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.21052129,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9778686,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.363000Z",
"spacegroup": 225
},
{
"id": "mp-1017541",
"created_at": "2022-09-04T14:46:59.109232Z",
"structure_string": "Zr1 Ir1\n1.0\n3.136106 0.000000 0.000000\n0.000000 3.136106 0.000000\n0.000000 0.000000 3.663068\nZr Ir\n1 1\ndirect\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Zr",
"Ir"
],
"chemical_system": "Ir-Zr",
"density": 13.064275235468594,
"density_atomic": 0.05551413128133359,
"volume": 36.026862959710805,
"volume_molar": 10.847941994230434,
"formula_full": "Zr1 Ir1",
"formula_reduced": "ZrIr",
"formula_anonymous": "AB",
"energy": -18.96595299,
"energy_per_atom": -9.482976495,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.96595299,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024856,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.082000Z",
"spacegroup": 123
},
{
"id": "mp-540079",
"created_at": "2022-09-04T14:46:59.109707Z",
"structure_string": "Ni4 P16 O48\n1.0\n12.934409 0.000000 0.000000\n0.000000 8.331779 0.000000\n0.000000 0.000000 9.199190\nNi P O\n4 16 48\ndirect\n0.000000 0.364371 0.750000 Ni\n0.500000 0.864371 0.750000 Ni\n0.000000 0.635629 0.250000 Ni\n0.500000 0.135629 0.250000 Ni\n0.142828 0.815453 0.006616 P\n0.851428 0.458973 0.489940 P\n0.351428 0.958973 0.010060 P\n0.648572 0.958973 0.489940 P\n0.642828 0.315453 0.493384 P\n0.148572 0.541027 0.510060 P\n0.148572 0.458973 0.010060 P\n0.351428 0.041027 0.510060 P\n0.642828 0.684547 0.993384 P\n0.648572 0.041027 0.989940 P\n0.857172 0.815453 0.493384 P\n0.357172 0.684547 0.506616 P\n0.142828 0.184547 0.506616 P\n0.857172 0.184547 0.993384 P\n0.357172 0.315453 0.006616 P\n0.851428 0.541027 0.989940 P\n0.567978 0.962334 0.372554 O\n0.058839 0.809133 0.120615 O\n0.371098 0.861739 0.874386 O\n0.318380 0.138971 0.962683 O\n0.318380 0.861029 0.462683 O\n0.744889 0.392294 0.420497 O\n0.871098 0.361739 0.625614 O\n0.932022 0.537666 0.872554 O\n0.371098 0.138261 0.374387 O\n0.891411 0.908232 0.625980 O\n0.818380 0.361029 0.037317 O\n0.058839 0.190867 0.620615 O\n0.628902 0.861739 0.625614 O\n0.255111 0.607706 0.579503 O\n0.244889 0.892294 0.079503 O\n0.391411 0.591768 0.374020 O\n0.128902 0.361739 0.874386 O\n0.441161 0.690867 0.620615 O\n0.244889 0.107706 0.579503 O\n0.755111 0.892294 0.420497 O\n0.432022 0.037666 0.627446 O\n0.681620 0.861029 0.037317 O\n0.941161 0.190867 0.879385 O\n0.181620 0.638971 0.962683 O\n0.818380 0.638971 0.537317 O\n0.181620 0.361029 0.462683 O\n0.891411 0.091768 0.125980 O\n0.871098 0.638261 0.125613 O\n0.441161 0.309133 0.120615 O\n0.941161 0.809133 0.379385 O\n0.391411 0.408232 0.874020 O\n0.567978 0.037666 0.872554 O\n0.608589 0.408232 0.625980 O\n0.558839 0.690867 0.879385 O\n0.558839 0.309133 0.379385 O\n0.067978 0.462334 0.127446 O\n0.932022 0.462334 0.372554 O\n0.681620 0.138971 0.537317 O\n0.108589 0.091768 0.374020 O\n0.608589 0.591768 0.125980 O\n0.755111 0.107706 0.920497 O\n0.432022 0.962334 0.127446 O\n0.128902 0.638261 0.374387 O\n0.255111 0.392294 0.079503 O\n0.744889 0.607706 0.920497 O\n0.108589 0.908232 0.874020 O\n0.628902 0.138261 0.125613 O\n0.067978 0.537666 0.627446 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Ni",
"P",
"O"
],
"chemical_system": "Ni-O-P",
"density": 2.5096964751737043,
"density_atomic": 0.06859224104595674,
"volume": 991.3657720330214,
"volume_molar": 8.77962385857195,
"formula_full": "Ni4 P16 O48",
"formula_reduced": "Ni(PO3)4",
"formula_anonymous": "AB4C12",
"energy": -495.0725676,
"energy_per_atom": -7.280478935294118,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -451.9325676,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9966901,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.708000Z",
"spacegroup": 60
},
{
"id": "mp-2206",
"created_at": "2022-09-04T14:46:59.110689Z",
"structure_string": "Lu2 Co4\n1.0\n0.000000 3.535742 3.535742\n3.535742 0.000000 3.535742\n3.535742 3.535742 0.000000\nLu Co\n2 4\ndirect\n0.250000 0.250000 0.250000 Lu\n0.000000 0.000000 0.000000 Lu\n0.625000 0.625000 0.125000 Co\n0.625000 0.125000 0.625000 Co\n0.125000 0.625000 0.625000 Co\n0.625000 0.625000 0.625000 Co\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Lu",
"Co"
],
"chemical_system": "Co-Lu",
"density": 11.00089426267747,
"density_atomic": 0.0678702661864629,
"volume": 88.40395562197946,
"volume_molar": 8.873017741605896,
"formula_full": "Lu2 Co4",
"formula_reduced": "LuCo2",
"formula_anonymous": "AB2",
"energy": -39.04889677,
"energy_per_atom": -6.508149461666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.04889677,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0269854,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.527000Z",
"spacegroup": 227
},
{
"id": "mp-780404",
"created_at": "2022-09-04T14:46:59.115434Z",
"structure_string": "Li4 Ti3 Fe3 Ni2 O16\n1.0\n2.960142 5.121963 0.000000\n-2.960142 5.121963 0.000000\n0.000000 0.088126 9.653678\nLi Ti Fe Ni O\n4 3 3 2 16\ndirect\n0.330489 0.330489 0.109811 Li\n0.004348 0.004348 0.002143 Li\n0.004796 0.004796 0.501083 Li\n0.664573 0.664573 0.607115 Li\n0.660414 0.166639 0.784815 Ti\n0.166639 0.660414 0.784815 Ti\n0.829189 0.829189 0.284532 Ti\n0.168116 0.168116 0.785643 Fe\n0.830116 0.337634 0.285833 Fe\n0.337634 0.830116 0.285833 Fe\n0.334549 0.334549 0.510298 Ni\n0.665669 0.665669 0.010540 Ni\n0.680991 0.165148 0.395258 O\n0.480886 0.480886 0.667181 O\n0.341288 0.341288 0.899486 O\n0.994788 0.994788 0.685454 O\n0.993887 0.993887 0.185618 O\n0.165148 0.680991 0.395258 O\n0.478720 0.037328 0.667205 O\n0.037328 0.478720 0.667205 O\n0.839000 0.839000 0.896181 O\n0.161724 0.161724 0.391751 O\n0.960967 0.513944 0.166928 O\n0.513944 0.960967 0.166928 O\n0.674854 0.674854 0.400755 O\n0.843464 0.319800 0.892985 O\n0.518125 0.518125 0.168700 O\n0.319800 0.843464 0.892985 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Li-Ni-O-Ti",
"density": 4.040418528190984,
"density_atomic": 0.09565027986374249,
"volume": 292.73306925904535,
"volume_molar": 6.295999100660001,
"formula_full": "Li4 Ti3 Fe3 Ni2 O16",
"formula_reduced": "Li4Ti3Fe3(NiO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -209.4217956,
"energy_per_atom": -7.479349842857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.5797956,
"band_gap": 0.0152999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9976428,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.390000Z",
"spacegroup": 8
}
]
}