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=decomposes_to&page=13",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=11",
"results": [
{
"id": "mp-1246573",
"created_at": "2022-09-04T14:42:55.451588Z",
"structure_string": "Y6 Pb6 N10\n1.0\n6.371416 0.467039 0.829593\n-0.257670 6.997711 -0.138009\n-1.281951 -2.864569 9.848862\nY Pb N\n6 6 10\ndirect\n0.818509 0.338413 0.925518 Y\n0.181491 0.661587 0.074482 Y\n0.725710 0.960324 0.574098 Y\n0.274290 0.039676 0.425902 Y\n0.160566 0.950076 0.770233 Y\n0.839434 0.049924 0.229767 Y\n0.783014 0.426984 0.558745 Pb\n0.216986 0.573016 0.441255 Pb\n0.651857 0.818246 0.896941 Pb\n0.348143 0.181754 0.103059 Pb\n0.748300 0.629580 0.262350 Pb\n0.251700 0.370420 0.737650 Pb\n0.917718 0.208944 0.703201 N\n0.082282 0.791056 0.296799 N\n0.967414 0.721882 0.608042 N\n0.032586 0.278118 0.391958 N\n0.823708 0.674135 0.050154 N\n0.176292 0.325865 0.949846 N\n0.390658 0.038950 0.643283 N\n0.609342 0.961050 0.356717 N\n0.294872 0.862799 0.959142 N\n0.705128 0.137201 0.040858 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Y",
"Pb",
"N"
],
"chemical_system": "N-Pb-Y",
"density": 7.137540484049788,
"density_atomic": 0.049336410534532735,
"volume": 445.918131490357,
"volume_molar": 12.20628070577781,
"formula_full": "Y6 Pb6 N10",
"formula_reduced": "Y3Pb3N5",
"formula_anonymous": "A3B3C5",
"energy": -158.51652095,
"energy_per_atom": -7.2052964068181815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.90652095,
"band_gap": 1.048,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003437,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.241000Z",
"spacegroup": 2
},
{
"id": "mp-757919",
"created_at": "2022-09-04T14:42:55.419307Z",
"structure_string": "Li2 V2 P4 O14\n1.0\n7.985206 -0.080998 -0.129336\n-0.767813 6.400225 -0.574427\n-1.543740 -2.121114 5.632749\nLi V P O\n2 2 4 14\ndirect\n0.000000 0.000068 0.999849 Li\n0.500014 0.000012 0.999963 Li\n0.231198 0.689558 0.389168 V\n0.768796 0.310427 0.610858 V\n0.219724 0.550851 0.825542 P\n0.313108 0.222597 0.433041 P\n0.686888 0.777379 0.566969 P\n0.780273 0.449154 0.174473 P\n0.034963 0.392498 0.735807 O\n0.230795 0.748441 0.742425 O\n0.192046 0.993952 0.381164 O\n0.206776 0.325211 0.271966 O\n0.350817 0.398739 0.719262 O\n0.310903 0.657328 0.104291 O\n0.505461 0.798964 0.599972 O\n0.494541 0.201040 0.400035 O\n0.689088 0.342676 0.895717 O\n0.649187 0.601296 0.280740 O\n0.793201 0.674717 0.728011 O\n0.807998 0.006046 0.618965 O\n0.769185 0.251561 0.257579 O\n0.965039 0.607486 0.264203 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.787176801606365,
"density_atomic": 0.07964275856898773,
"volume": 276.23352575040803,
"volume_molar": 7.561441703182009,
"formula_full": "Li2 V2 P4 O14",
"formula_reduced": "LiVP2O7",
"formula_anonymous": "ABC2D7",
"energy": -171.28246562,
"energy_per_atom": -7.785566619090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.26446562,
"band_gap": 2.0367,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9985085,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.266000Z",
"spacegroup": 2
},
{
"id": "mp-1339695",
"created_at": "2022-09-04T14:42:55.426696Z",
"structure_string": "K6 Sn2 Sb6\n1.0\n5.268832 0.000000 0.000000\n-2.367530 7.187971 0.000000\n-0.059338 -3.911537 15.058079\nK Sn Sb\n6 2 6\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.500000 K\n0.247766 0.181380 0.370610 K\n0.249773 0.697010 0.867284 K\n0.750227 0.302990 0.132716 K\n0.752234 0.818620 0.629390 K\n0.246605 0.399968 0.720002 Sn\n0.753395 0.600032 0.279998 Sn\n0.242459 0.880654 0.220143 Sb\n0.400452 0.668286 0.115236 Sb\n0.408195 0.173721 0.618298 Sb\n0.591805 0.826279 0.381702 Sb\n0.599548 0.331714 0.884764 Sb\n0.757541 0.119346 0.779857 Sb\n",
"nsites": 14,
"nelements": 3,
"elements": [
"K",
"Sn",
"Sb"
],
"chemical_system": "K-Sb-Sn",
"density": 3.5016211125752355,
"density_atomic": 0.02454922560799751,
"volume": 570.2827544767505,
"volume_molar": 24.530878717567937,
"formula_full": "K6 Sn2 Sb6",
"formula_reduced": "K3SnSb3",
"formula_anonymous": "AB3C3",
"energy": -35.57116061,
"energy_per_atom": -2.540797186428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.41916061,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0802843,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.952000Z",
"spacegroup": 2
},
{
"id": "mp-756682",
"created_at": "2022-09-04T14:42:55.493997Z",
"structure_string": "Li4 Ti2 Fe4 O10\n1.0\n-2.931957 3.449568 2.430563\n-1.495783 2.582614 -7.309494\n-2.991778 -3.419645 -2.409269\nLi Ti Fe O\n4 2 4 10\ndirect\n0.499576 0.197682 0.900539 Li\n0.497097 0.003937 0.498454 Li\n0.001611 0.199704 0.400981 Li\n0.001567 0.593613 0.205604 Li\n0.498622 0.388692 0.302565 Ti\n0.998223 0.011612 0.990709 Ti\n0.503859 0.605892 0.696298 Fe\n0.995511 0.393081 0.805179 Fe\n0.997956 0.796084 0.603155 Fe\n0.501285 0.804359 0.102374 Fe\n0.753708 0.811374 0.849950 O\n0.251814 0.590277 0.965706 O\n0.743639 0.198249 0.644813 O\n0.746346 0.588244 0.438400 O\n0.242629 0.812625 0.335363 O\n0.232656 0.001999 0.766671 O\n0.271054 0.403504 0.539754 O\n0.772543 0.999609 0.236840 O\n0.734717 0.399786 0.061137 O\n0.255588 0.199677 0.155508 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 4.531312982117167,
"density_atomic": 0.1076729612815668,
"volume": 185.7476543967211,
"volume_molar": 5.592992603084437,
"formula_full": "Li4 Ti2 Fe4 O10",
"formula_reduced": "Li2TiFe2O5",
"formula_anonymous": "AB2C2D5",
"energy": -153.23309617,
"energy_per_atom": -7.661654808500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.33909617,
"band_gap": 1.1954000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9999568,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.682000Z",
"spacegroup": 5
},
{
"id": "mp-772149",
"created_at": "2022-09-04T14:42:55.535056Z",
"structure_string": "Sm8 Ge8 O28\n1.0\n6.937261 0.000000 0.000000\n-0.220963 6.953428 0.000000\n-0.348555 -0.847054 12.553098\nSm Ge O\n8 8 28\ndirect\n0.679841 0.168420 0.886673 Sm\n0.948146 0.670628 0.886191 Sm\n0.366857 0.236716 0.628579 Sm\n0.884278 0.917737 0.641598 Sm\n0.115722 0.082263 0.358402 Sm\n0.633143 0.763284 0.371421 Sm\n0.051854 0.329372 0.113809 Sm\n0.320159 0.831580 0.113327 Sm\n0.163722 0.148206 0.883648 Ge\n0.486591 0.670067 0.833207 Ge\n0.854590 0.383908 0.619155 Ge\n0.381232 0.735567 0.599483 Ge\n0.618768 0.264433 0.400517 Ge\n0.145410 0.616092 0.380845 Ge\n0.513409 0.329933 0.166793 Ge\n0.836278 0.851794 0.116352 Ge\n0.753115 0.900805 0.988349 O\n0.996318 0.334309 0.919051 O\n0.292993 0.719254 0.915655 O\n0.651948 0.506844 0.878991 O\n0.360632 0.212296 0.809665 O\n0.991895 0.984519 0.816500 O\n0.618381 0.865881 0.783461 O\n0.392424 0.565262 0.699978 O\n0.707207 0.215711 0.685650 O\n0.930687 0.596745 0.691792 O\n0.224201 0.922097 0.622927 O\n0.036320 0.226319 0.573559 O\n0.593785 0.838792 0.551748 O\n0.701705 0.440392 0.506894 O\n0.298295 0.559608 0.493106 O\n0.406215 0.161208 0.448252 O\n0.963680 0.773681 0.426441 O\n0.775799 0.077903 0.377073 O\n0.069313 0.403255 0.308208 O\n0.292793 0.784289 0.314350 O\n0.607576 0.434738 0.300022 O\n0.381619 0.134119 0.216539 O\n0.008105 0.015481 0.183500 O\n0.639368 0.787704 0.190335 O\n0.348052 0.493156 0.121009 O\n0.707007 0.280746 0.084345 O\n0.003682 0.665691 0.080949 O\n0.246885 0.099195 0.011651 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Sm",
"Ge",
"O"
],
"chemical_system": "Ge-O-Sm",
"density": 6.120714230474998,
"density_atomic": 0.07266324034416179,
"volume": 605.5331387865258,
"volume_molar": 8.287740446856985,
"formula_full": "Sm8 Ge8 O28",
"formula_reduced": "Sm2Ge2O7",
"formula_anonymous": "A2B2C7",
"energy": -345.33744637,
"energy_per_atom": -7.84857832659091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -326.10144637,
"band_gap": 3.6941,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0047503,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.592000Z",
"spacegroup": 2
},
{
"id": "mp-583724",
"created_at": "2022-09-04T14:42:55.568570Z",
"structure_string": "Yb7 Al5 Ge8\n1.0\n2.128959 8.034000 0.000000\n-2.128959 8.034000 0.000000\n0.000000 1.273192 12.793391\nYb Al Ge\n7 5 8\ndirect\n0.159912 0.159912 0.457582 Yb\n0.188748 0.188748 0.133663 Yb\n0.017473 0.017473 0.701569 Yb\n0.982527 0.982527 0.298431 Yb\n0.000000 0.000000 0.000000 Yb\n0.840088 0.840088 0.542418 Yb\n0.811252 0.811252 0.866337 Yb\n0.224021 0.224021 0.698353 Al\n0.775979 0.775979 0.301647 Al\n0.608922 0.608922 0.828993 Al\n0.391078 0.391078 0.171007 Al\n0.500000 0.500000 0.500000 Al\n0.824043 0.824043 0.105431 Ge\n0.348189 0.348189 0.379960 Ge\n0.175957 0.175957 0.894569 Ge\n0.446500 0.446500 0.859168 Ge\n0.553500 0.553500 0.140832 Ge\n0.387147 0.387147 0.684130 Ge\n0.612853 0.612853 0.315870 Ge\n0.651811 0.651811 0.620040 Ge\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Yb",
"Al",
"Ge"
],
"chemical_system": "Al-Ge-Yb",
"density": 7.312827991178916,
"density_atomic": 0.045699894927744025,
"volume": 437.6377676933819,
"volume_molar": 13.17758119470863,
"formula_full": "Yb7 Al5 Ge8",
"formula_reduced": "Yb7Al5Ge8",
"formula_anonymous": "A5B7C8",
"energy": -77.6986145,
"energy_per_atom": -3.8849307250000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.6986145,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0046188,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:03.355000Z",
"spacegroup": 12
},
{
"id": "mp-1225187",
"created_at": "2022-09-04T14:42:55.575112Z",
"structure_string": "Fe12 Si2 B2\n1.0\n0.000000 0.000000 -4.553866\n0.000000 -6.897906 0.000000\n-5.587878 0.000000 0.000000\nFe Si B\n12 2 2\ndirect\n0.128895 0.750000 0.472982 Fe\n0.371105 0.750000 0.972982 Fe\n0.899412 0.250000 0.504221 Fe\n0.600588 0.250000 0.004221 Fe\n0.644703 0.930905 0.323695 Fe\n0.855297 0.569095 0.823695 Fe\n0.370663 0.467952 0.685553 Fe\n0.129337 0.032048 0.185553 Fe\n0.370663 0.032048 0.685553 Fe\n0.129337 0.467952 0.185553 Fe\n0.644703 0.569095 0.323695 Fe\n0.855297 0.930905 0.823695 Fe\n0.081371 0.250000 0.886860 Si\n0.418629 0.250000 0.386860 Si\n0.923193 0.750000 0.117441 B\n0.576807 0.750000 0.617441 B\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Fe",
"Si",
"B"
],
"chemical_system": "B-Fe-Si",
"density": 7.075666555402362,
"density_atomic": 0.09115396161352998,
"volume": 175.52720382945068,
"volume_molar": 6.606559554188519,
"formula_full": "Fe12 Si2 B2",
"formula_reduced": "Fe6SiB",
"formula_anonymous": "ABC6",
"energy": -128.23481029,
"energy_per_atom": -8.014675643125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.37681029,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.3055832,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.928000Z",
"spacegroup": 26
},
{
"id": "mp-1215650",
"created_at": "2022-09-04T14:42:55.578925Z",
"structure_string": "Yb2 Ti2 Cd2 Sb2 O14\n1.0\n-3.601473 3.708917 5.172510\n3.601473 -3.708917 5.172510\n3.601473 3.708917 -5.172510\nYb Ti Cd Sb O\n2 2 2 2 14\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.000000 0.500000 Yb\n0.500000 0.500000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Cd\n0.000000 0.500000 0.000000 Cd\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.120794 0.870794 0.250000 O\n0.879206 0.129206 0.750000 O\n0.429855 0.179855 0.250000 O\n0.829230 0.579230 0.250000 O\n0.432090 0.580321 0.259228 O\n0.821093 0.172861 0.240772 O\n0.432090 0.172861 0.851769 O\n0.821093 0.580321 0.648231 O\n0.570145 0.820145 0.750000 O\n0.170770 0.420770 0.750000 O\n0.567910 0.419679 0.740772 O\n0.178907 0.827139 0.759228 O\n0.567910 0.827139 0.148231 O\n0.178907 0.419679 0.351769 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Yb",
"Ti",
"Cd",
"Sb",
"O"
],
"chemical_system": "Cd-O-Sb-Ti-Yb",
"density": 6.814438359536301,
"density_atomic": 0.0796038500054456,
"volume": 276.3685424573687,
"volume_molar": 7.565137565065047,
"formula_full": "Yb2 Ti2 Cd2 Sb2 O14",
"formula_reduced": "YbTiCdSbO7",
"formula_anonymous": "ABCDE7",
"energy": -153.79519251,
"energy_per_atom": -6.990690568636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.17719251,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0129758,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.863000Z",
"spacegroup": 74
},
{
"id": "mp-29166",
"created_at": "2022-09-04T14:42:55.599443Z",
"structure_string": "Li6 Ag4 Ge6\n1.0\n6.438664 0.000000 0.000000\n0.000000 6.438664 0.000000\n0.000000 0.000000 6.438664\nLi Ag Ge\n6 4 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.750000 0.250000 0.250000 Li\n0.250000 0.250000 0.750000 Li\n0.250000 0.750000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.750000 0.250000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.250000 Ag\n0.250000 0.750000 0.750000 Ag\n0.000000 0.500000 0.500000 Ge\n0.000000 0.500000 0.000000 Ge\n0.000000 0.000000 0.500000 Ge\n0.500000 0.500000 0.000000 Ge\n0.500000 0.000000 0.000000 Ge\n0.500000 0.000000 0.500000 Ge\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Ag",
"Ge"
],
"chemical_system": "Ag-Ge-Li",
"density": 5.6546536536278795,
"density_atomic": 0.0599422024636776,
"volume": 266.9237922930061,
"volume_molar": 10.046579058634286,
"formula_full": "Li6 Ag4 Ge6",
"formula_reduced": "Li3Ag2Ge3",
"formula_anonymous": "A2B3C3",
"energy": -52.92380594,
"energy_per_atom": -3.30773787125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.92380594,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001924,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.166000Z",
"spacegroup": 224
},
{
"id": "mp-1228179",
"created_at": "2022-09-04T14:42:55.424220Z",
"structure_string": "Ba4 Pr1 Dy1 Cu6 O14\n1.0\n3.878306 0.000000 0.000000\n0.000000 3.942722 0.000000\n0.000000 0.000000 23.667074\nBa Pr Dy Cu O\n4 1 1 6 14\ndirect\n0.500000 0.500000 0.839841 Ba\n0.500000 0.500000 0.340292 Ba\n0.500000 0.500000 0.160159 Ba\n0.500000 0.500000 0.659708 Ba\n0.500000 0.500000 0.000000 Pr\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.923353 Cu\n0.000000 0.000000 0.425443 Cu\n0.000000 0.000000 0.076647 Cu\n0.000000 0.000000 0.574557 Cu\n0.000000 0.000000 0.749943 Cu\n0.000000 0.000000 0.250057 Cu\n0.000000 0.000000 0.829267 O\n0.000000 0.000000 0.329748 O\n0.000000 0.000000 0.170733 O\n0.000000 0.000000 0.670252 O\n0.500000 0.000000 0.935219 O\n0.500000 0.000000 0.439555 O\n0.500000 0.000000 0.064781 O\n0.500000 0.000000 0.560445 O\n0.000000 0.500000 0.749734 O\n0.000000 0.500000 0.250266 O\n0.000000 0.500000 0.934769 O\n0.000000 0.500000 0.439258 O\n0.000000 0.500000 0.065231 O\n0.000000 0.500000 0.560742 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Ba",
"Pr",
"Dy",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-Dy-O-Pr",
"density": 6.689887816457464,
"density_atomic": 0.07184400773768819,
"volume": 361.8951784389504,
"volume_molar": 8.382245018941063,
"formula_full": "Ba4 Pr1 Dy1 Cu6 O14",
"formula_reduced": "Ba4PrDy(Cu3O7)2",
"formula_anonymous": "ABC4D6E14",
"energy": -167.23309315,
"energy_per_atom": -6.432042044230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.61509315,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002876,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.328000Z",
"spacegroup": 47
},
{
"id": "mp-1213032",
"created_at": "2022-09-04T14:42:55.425334Z",
"structure_string": "Er4 Mn4 Fe4 O20\n1.0\n5.778235 0.000000 0.000000\n0.000000 7.303149 0.000000\n0.000000 0.000000 8.578866\nEr Mn Fe O\n4 4 4 20\ndirect\n0.500000 0.366308 0.331174 Er\n0.500000 0.633692 0.668826 Er\n0.500000 0.133692 0.831174 Er\n0.500000 0.866308 0.168826 Er\n0.251556 0.000000 0.500000 Mn\n0.748444 0.000000 0.500000 Mn\n0.748444 0.500000 0.000000 Mn\n0.251556 0.500000 0.000000 Mn\n0.000000 0.106736 0.146149 Fe\n0.000000 0.893264 0.853851 Fe\n0.000000 0.393264 0.646149 Fe\n0.000000 0.606736 0.353851 Fe\n0.235946 0.000000 0.000000 O\n0.764054 0.000000 0.000000 O\n0.764054 0.500000 0.500000 O\n0.235946 0.500000 0.500000 O\n0.260850 0.108239 0.294903 O\n0.739150 0.891761 0.705097 O\n0.260850 0.891761 0.705097 O\n0.739150 0.391761 0.794903 O\n0.739150 0.108239 0.294903 O\n0.260850 0.608239 0.205097 O\n0.739150 0.608239 0.205097 O\n0.260850 0.391761 0.794903 O\n0.500000 0.336995 0.058448 O\n0.500000 0.663005 0.941552 O\n0.500000 0.163005 0.558448 O\n0.500000 0.836995 0.441552 O\n0.000000 0.349679 0.070159 O\n0.000000 0.650321 0.929841 O\n0.000000 0.150321 0.570159 O\n0.000000 0.849679 0.429841 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Er",
"Mn",
"Fe",
"O"
],
"chemical_system": "Er-Fe-Mn-O",
"density": 6.569075187958356,
"density_atomic": 0.08839236057861728,
"volume": 362.02223575123094,
"volume_molar": 6.812965193574428,
"formula_full": "Er4 Mn4 Fe4 O20",
"formula_reduced": "ErMnFeO5",
"formula_anonymous": "ABCD5",
"energy": -268.7290397,
"energy_per_atom": -8.397782490625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.2930397,
"band_gap": 1.1587,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 32.0012944,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.029000Z",
"spacegroup": 55
},
{
"id": "mp-1209392",
"created_at": "2022-09-04T14:42:55.002405Z",
"structure_string": "Rb4 Pr4 W8 O32\n1.0\n5.321676 0.000000 0.000000\n0.000000 8.404524 0.000000\n0.000000 0.000000 19.160044\nRb Pr W O\n4 4 8 32\ndirect\n0.000000 0.750000 0.769385 Rb\n0.000000 0.250000 0.230615 Rb\n0.500000 0.250000 0.730615 Rb\n0.500000 0.750000 0.269385 Rb\n0.000000 0.750000 0.007310 Pr\n0.000000 0.250000 0.992690 Pr\n0.500000 0.250000 0.492690 Pr\n0.500000 0.750000 0.507310 Pr\n0.021376 0.517760 0.399434 W\n0.978624 0.482240 0.600566 W\n0.478624 0.017760 0.100566 W\n0.978624 0.982240 0.399434 W\n0.521376 0.982240 0.899434 W\n0.021376 0.017760 0.600566 W\n0.521376 0.482240 0.100566 W\n0.478624 0.517760 0.899434 W\n0.101276 0.975396 0.313146 O\n0.898724 0.024604 0.686854 O\n0.398724 0.475396 0.186854 O\n0.898724 0.524604 0.313146 O\n0.601276 0.524604 0.813146 O\n0.101276 0.475396 0.686854 O\n0.601276 0.024604 0.186854 O\n0.398724 0.975396 0.813146 O\n0.277011 0.843030 0.099128 O\n0.722989 0.156970 0.900872 O\n0.222989 0.343030 0.400872 O\n0.722989 0.656970 0.099128 O\n0.777011 0.656970 0.599128 O\n0.277011 0.343030 0.900872 O\n0.777011 0.156970 0.400872 O\n0.222989 0.843030 0.599128 O\n0.257396 0.502352 0.035875 O\n0.742604 0.497648 0.964125 O\n0.242604 0.002352 0.464125 O\n0.742604 0.997648 0.035875 O\n0.757396 0.997648 0.535875 O\n0.257396 0.002352 0.964125 O\n0.757396 0.497648 0.464125 O\n0.242604 0.502352 0.535875 O\n0.235910 0.688228 0.408656 O\n0.764090 0.311772 0.591344 O\n0.264090 0.188228 0.091344 O\n0.764090 0.811772 0.408656 O\n0.735910 0.811772 0.908656 O\n0.235910 0.188228 0.591344 O\n0.735910 0.311772 0.091344 O\n0.264090 0.688228 0.908656 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Rb",
"Pr",
"W",
"O"
],
"chemical_system": "O-Pr-Rb-W",
"density": 5.596528226032668,
"density_atomic": 0.05601227130999005,
"volume": 856.9550721189729,
"volume_molar": 10.751466811034181,
"formula_full": "Rb4 Pr4 W8 O32",
"formula_reduced": "RbPr(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -410.0824847,
"energy_per_atom": -8.543385097916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -352.5944847,
"band_gap": 4.518,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0203176,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.352000Z",
"spacegroup": 60
}
]
}