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=-formation_energy_per_atom&page=12165",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=12163",
"results": [
{
"id": "mp-1521389",
"created_at": "2022-09-04T14:46:04.535951Z",
"structure_string": "Ca1 Dy1 Mn1 Sn1 O6\n1.0\n0.000000 -4.002926 -4.002926\n4.002926 0.000000 -4.002926\n4.002926 -4.002926 0.000000\nCa Dy Mn Sn O\n1 1 1 1 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.250000 0.250000 0.250000 Dy\n0.500000 0.500000 0.500000 Mn\n0.750000 0.750000 0.750000 Sn\n0.732142 0.267858 0.267858 O\n0.267858 0.732142 0.732142 O\n0.732142 0.267858 0.732142 O\n0.267858 0.732142 0.267858 O\n0.732142 0.732142 0.267858 O\n0.267858 0.267858 0.732142 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ca",
"Dy",
"Mn",
"Sn",
"O"
],
"chemical_system": "Ca-Dy-Mn-O-Sn",
"density": 6.112699444600873,
"density_atomic": 0.07795380520653049,
"volume": 128.2811015255258,
"volume_molar": 7.7252685023456715,
"formula_full": "Ca1 Dy1 Mn1 Sn1 O6",
"formula_reduced": "CaDyMnSnO6",
"formula_anonymous": "ABCDE6",
"energy": -71.25239163,
"energy_per_atom": -7.125239163000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.46239163,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0554628,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.780000Z",
"spacegroup": 216
},
{
"id": "mp-1183940",
"created_at": "2022-09-04T14:46:04.548592Z",
"structure_string": "Cs6 K2\n1.0\n5.326279 -9.225386 0.000000\n5.326279 9.225386 0.000000\n0.000000 0.000000 8.527528\nCs K\n6 2\ndirect\n0.830923 0.169077 0.750000 Cs\n0.338154 0.169077 0.750000 Cs\n0.830923 0.661846 0.750000 Cs\n0.169077 0.830923 0.250000 Cs\n0.661846 0.830923 0.250000 Cs\n0.169077 0.338154 0.250000 Cs\n0.666667 0.333333 0.250000 K\n0.333333 0.666667 0.750000 K\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Cs",
"K"
],
"chemical_system": "Cs-K",
"density": 1.7350331635712095,
"density_atomic": 0.009546152740089506,
"volume": 838.0339407731906,
"volume_molar": 63.08447941242072,
"formula_full": "Cs6 K2",
"formula_reduced": "Cs3K",
"formula_anonymous": "AB3",
"energy": -7.12965413,
"energy_per_atom": -0.89120676625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.12965413,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9092542,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.225000Z",
"spacegroup": 194
},
{
"id": "mp-1224174",
"created_at": "2022-09-04T14:46:04.637657Z",
"structure_string": "Ho3 Mn3 Ga2 Ge1\n1.0\n3.491245 -6.047014 0.000000\n3.491245 6.047014 0.000000\n0.000000 0.000000 4.123149\nHo Mn Ga Ge\n3 3 2 1\ndirect\n0.421895 0.420358 0.500000 Ho\n0.579642 0.001537 0.500000 Ho\n0.998463 0.578105 0.500000 Ho\n0.771483 0.767801 0.000000 Mn\n0.232199 0.003682 0.000000 Mn\n0.996318 0.228517 0.000000 Mn\n0.333333 0.666667 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.666667 0.333333 0.000000 Ge\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Ho",
"Mn",
"Ga",
"Ge"
],
"chemical_system": "Ga-Ge-Ho-Mn",
"density": 8.314408934613393,
"density_atomic": 0.05169662409132689,
"volume": 174.0926058169807,
"volume_molar": 11.649001972278361,
"formula_full": "Ho3 Mn3 Ga2 Ge1",
"formula_reduced": "Ho3Mn3Ga2Ge",
"formula_anonymous": "AB2C3D3",
"energy": -55.196783710000005,
"energy_per_atom": -6.132975967777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.196783710000005,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.1220533,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.214000Z",
"spacegroup": 174
},
{
"id": "mp-504775",
"created_at": "2022-09-04T14:46:04.655093Z",
"structure_string": "La6 P17 Pd6\n1.0\n-5.241233 5.241233 5.241233\n5.241233 -5.241233 5.241233\n5.241233 5.241233 -5.241233\nLa P Pd\n6 17 6\ndirect\n0.285768 0.285768 0.000000 La\n0.000000 0.714232 0.714232 La\n0.000000 0.285768 0.285768 La\n0.285768 0.000000 0.285768 La\n0.714232 0.000000 0.714232 La\n0.714232 0.714232 0.000000 La\n0.637631 0.419583 0.637631 P\n0.781952 0.000000 0.362369 P\n0.362369 0.000000 0.781952 P\n0.781952 0.362369 0.000000 P\n0.218048 0.218048 0.580417 P\n0.580417 0.218048 0.218048 P\n0.000000 0.362369 0.781952 P\n0.000000 0.781952 0.362369 P\n0.362369 0.781952 0.000000 P\n0.637631 0.637631 0.419583 P\n0.419583 0.637631 0.637631 P\n0.218048 0.580417 0.218048 P\n0.432633 0.432633 0.432633 P\n0.000000 0.000000 0.567367 P\n0.567367 0.000000 0.000000 P\n0.000000 0.567367 0.000000 P\n0.000000 0.000000 0.000000 P\n0.250000 0.750000 0.500000 Pd\n0.500000 0.250000 0.750000 Pd\n0.500000 0.750000 0.250000 Pd\n0.250000 0.500000 0.750000 Pd\n0.750000 0.500000 0.250000 Pd\n0.750000 0.250000 0.500000 Pd\n",
"nsites": 29,
"nelements": 3,
"elements": [
"La",
"P",
"Pd"
],
"chemical_system": "La-P-Pd",
"density": 5.762279639433706,
"density_atomic": 0.05035442095905407,
"volume": 575.9176542528705,
"volume_molar": 11.959507517516547,
"formula_full": "La6 P17 Pd6",
"formula_reduced": "La6P17Pd6",
"formula_anonymous": "A6B6C17",
"energy": -179.49068972,
"energy_per_atom": -6.1893341282758625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.49068972,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003734,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.442000Z",
"spacegroup": 217
},
{
"id": "mp-1229167",
"created_at": "2022-09-04T14:46:04.695304Z",
"structure_string": "As8 Se4 S8\n1.0\n10.449304 0.000000 0.000000\n0.000000 4.308024 0.000000\n0.000000 2.939120 11.830888\nAs Se S\n8 4 8\ndirect\n0.305785 0.332213 0.246227 As\n0.194215 0.332213 0.746227 As\n0.694215 0.667787 0.753773 As\n0.805785 0.667787 0.253773 As\n0.181634 0.751165 0.003093 As\n0.318366 0.751165 0.503093 As\n0.818366 0.248835 0.996907 As\n0.681634 0.248835 0.496907 As\n0.097712 0.297445 0.153233 Se\n0.402288 0.297445 0.653233 Se\n0.902288 0.702555 0.846767 Se\n0.597712 0.702555 0.346767 Se\n0.196748 0.526335 0.381844 S\n0.303252 0.526335 0.881844 S\n0.803252 0.473665 0.618156 S\n0.696748 0.473665 0.118156 S\n0.364642 0.769803 0.103938 S\n0.135358 0.769803 0.603938 S\n0.635358 0.230197 0.896062 S\n0.864642 0.230197 0.396062 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"As",
"Se",
"S"
],
"chemical_system": "As-S-Se",
"density": 3.653380137617407,
"density_atomic": 0.03755321937923617,
"volume": 532.5775081498964,
"volume_molar": 16.03628359844362,
"formula_full": "As8 Se4 S8",
"formula_reduced": "As2SeS2",
"formula_anonymous": "AB2C2",
"energy": -91.25545291,
"energy_per_atom": -4.5627726455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.34345291,
"band_gap": 1.2161,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.287000Z",
"spacegroup": 14
},
{
"id": "mp-29974",
"created_at": "2022-09-04T14:46:04.799220Z",
"structure_string": "Rb4 Li28 Ge32\n1.0\n4.875760 -8.445064 0.000000\n4.875760 8.445064 0.000000\n0.000000 0.000000 16.600108\nRb Li Ge\n4 28 32\ndirect\n0.666667 0.333333 0.152139 Rb\n0.333333 0.666667 0.652139 Rb\n0.666667 0.333333 0.714592 Rb\n0.333333 0.666667 0.214592 Rb\n0.559907 0.440093 0.943886 Li\n0.119813 0.559907 0.443886 Li\n0.440093 0.880187 0.443886 Li\n0.559907 0.119813 0.943886 Li\n0.880187 0.440093 0.943886 Li\n0.440093 0.559907 0.443886 Li\n0.522113 0.477887 0.310189 Li\n0.044227 0.522113 0.810189 Li\n0.477887 0.955773 0.810189 Li\n0.522113 0.044227 0.310189 Li\n0.955773 0.477887 0.310189 Li\n0.477887 0.522113 0.810189 Li\n0.160871 0.839129 0.084055 Li\n0.321743 0.160871 0.584055 Li\n0.839129 0.678257 0.584055 Li\n0.160871 0.321743 0.084055 Li\n0.678257 0.839129 0.084055 Li\n0.839129 0.160871 0.584055 Li\n0.833926 0.166074 0.400032 Li\n0.667853 0.833926 0.900032 Li\n0.166074 0.332147 0.900032 Li\n0.833926 0.667853 0.400032 Li\n0.332147 0.166074 0.400032 Li\n0.166074 0.833926 0.900032 Li\n0.000000 0.000000 0.653457 Li\n0.000000 0.000000 0.153457 Li\n0.000000 0.000000 0.834572 Li\n0.000000 0.000000 0.334572 Li\n0.666667 0.333333 0.377166 Ge\n0.333333 0.666667 0.877166 Ge\n0.578501 0.421499 0.506966 Ge\n0.157002 0.578501 0.006966 Ge\n0.421499 0.842998 0.006966 Ge\n0.578501 0.157002 0.506966 Ge\n0.842998 0.421499 0.506966 Ge\n0.421499 0.578501 0.006966 Ge\n0.348152 0.174076 0.867724 Ge\n0.174076 0.348152 0.367724 Ge\n0.174076 0.825924 0.367724 Ge\n0.825924 0.174076 0.867724 Ge\n0.825924 0.651848 0.867724 Ge\n0.651848 0.825924 0.367724 Ge\n0.262612 0.265577 0.735119 Ge\n0.734423 0.997035 0.735119 Ge\n0.002965 0.737388 0.735119 Ge\n0.997035 0.262612 0.235119 Ge\n0.737388 0.734423 0.235119 Ge\n0.265577 0.002965 0.235119 Ge\n0.262612 0.997035 0.735119 Ge\n0.265577 0.262612 0.235119 Ge\n0.997035 0.734423 0.235119 Ge\n0.002965 0.265577 0.735119 Ge\n0.734423 0.737388 0.735119 Ge\n0.737388 0.002965 0.235119 Ge\n0.183615 0.091808 0.996283 Ge\n0.091808 0.183615 0.496283 Ge\n0.091808 0.908192 0.496283 Ge\n0.908192 0.091808 0.996283 Ge\n0.908192 0.816385 0.996283 Ge\n0.816385 0.908192 0.496283 Ge\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Rb",
"Li",
"Ge"
],
"chemical_system": "Ge-Li-Rb",
"density": 3.474842442450275,
"density_atomic": 0.046815945560697785,
"volume": 1367.0555882935816,
"volume_molar": 12.863439342888372,
"formula_full": "Rb4 Li28 Ge32",
"formula_reduced": "RbLi7Ge8",
"formula_anonymous": "AB7C8",
"energy": -217.53863843,
"energy_per_atom": -3.39904122546875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.53863843,
"band_gap": 0.0186999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0916283,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.276000Z",
"spacegroup": 186
},
{
"id": "mp-768392",
"created_at": "2022-09-04T14:46:04.533125Z",
"structure_string": "Li24 Ti7 Cr5 O36\n1.0\n5.083965 0.000000 0.000000\n-0.863920 9.768652 0.000000\n-2.487974 -1.868571 13.015611\nLi Ti Cr O\n24 7 5 36\ndirect\n0.161284 0.000135 0.834976 Li\n0.050562 0.000817 0.611469 Li\n0.000187 0.749897 0.250314 Li\n0.332842 0.750010 0.915692 Li\n0.048470 0.500128 0.112770 Li\n0.381903 0.497379 0.779332 Li\n0.163285 0.500723 0.334803 Li\n0.500490 0.499549 0.000078 Li\n0.288590 0.499938 0.552324 Li\n0.332977 0.249858 0.416418 Li\n0.493179 0.000637 0.502199 Li\n0.286977 0.001111 0.053588 Li\n0.619555 0.001605 0.720560 Li\n0.386083 0.001849 0.280434 Li\n0.709794 0.998047 0.944542 Li\n0.666163 0.750122 0.582212 Li\n0.717815 0.500053 0.447098 Li\n0.828602 0.498306 0.668576 Li\n0.613509 0.498200 0.218449 Li\n0.955927 0.501439 0.886738 Li\n0.667197 0.249748 0.084426 Li\n0.837699 0.000444 0.165866 Li\n0.998741 0.250192 0.749360 Li\n0.949497 0.998053 0.386897 Li\n0.111379 0.249702 0.974913 Ti\n0.222548 0.750330 0.696003 Ti\n0.559204 0.251728 0.860723 Ti\n0.444395 0.750160 0.139907 Ti\n0.557511 0.750185 0.364499 Ti\n0.888990 0.247763 0.524697 Ti\n0.890663 0.750840 0.025868 Ti\n0.109400 0.749377 0.472336 Cr\n0.225698 0.250698 0.198783 Cr\n0.439950 0.250489 0.638726 Cr\n0.773940 0.749156 0.803122 Cr\n0.775249 0.249631 0.302085 Cr\n0.000541 0.861970 0.926281 O\n0.072302 0.633211 0.784059 O\n0.997625 0.362662 0.426634 O\n0.152693 0.362475 0.643022 O\n0.264543 0.365798 0.882322 O\n0.332360 0.861382 0.593581 O\n0.076732 0.135850 0.283288 O\n0.187445 0.136691 0.521220 O\n0.402326 0.133909 0.951690 O\n0.143764 0.863935 0.143091 O\n0.258793 0.864133 0.383841 O\n0.472832 0.864076 0.809138 O\n0.329825 0.137813 0.734346 O\n0.190087 0.636748 0.022884 O\n0.407284 0.633136 0.453052 O\n0.530898 0.638190 0.691594 O\n0.332603 0.636359 0.238554 O\n0.664918 0.638447 0.901876 O\n0.335399 0.362102 0.098229 O\n0.671545 0.362731 0.762315 O\n0.468820 0.362041 0.307983 O\n0.594755 0.364447 0.548403 O\n0.809728 0.364026 0.977230 O\n0.668885 0.863845 0.263241 O\n0.532452 0.138264 0.192710 O\n0.732080 0.136493 0.618475 O\n0.856541 0.136621 0.857135 O\n0.597754 0.866276 0.048206 O\n0.807450 0.863696 0.478344 O\n0.925174 0.864706 0.716811 O\n0.666176 0.137202 0.401985 O\n0.736252 0.634072 0.117800 O\n0.863695 0.638195 0.358986 O\n0.999875 0.637599 0.569265 O\n0.924133 0.364209 0.217463 O\n0.001458 0.138394 0.074163 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.4361923800964695,
"density_atomic": 0.11138603523894101,
"volume": 646.4005999095702,
"volume_molar": 5.406549166672049,
"formula_full": "Li24 Ti7 Cr5 O36",
"formula_reduced": "Li24Ti7Cr5O36",
"formula_anonymous": "A5B7C24D36",
"energy": -519.51581997,
"energy_per_atom": -7.215497499583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -484.7888199700001,
"band_gap": 1.3016,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999267,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.621000Z",
"spacegroup": 1
},
{
"id": "mp-13002",
"created_at": "2022-09-04T14:46:04.546900Z",
"structure_string": "K4 Si2 F12\n1.0\n2.868916 -4.969109 0.000000\n2.868916 4.969109 0.000000\n0.000000 0.000000 9.414461\nK Si F\n4 2 12\ndirect\n0.000000 0.000000 0.312357 K\n0.000000 0.000000 0.812357 K\n0.333333 0.666667 0.591651 K\n0.666667 0.333333 0.091651 K\n0.666667 0.333333 0.475671 Si\n0.333333 0.666667 0.975671 Si\n0.948045 0.474022 0.368780 F\n0.474022 0.948045 0.868780 F\n0.474022 0.525978 0.868780 F\n0.525978 0.474022 0.368780 F\n0.525978 0.051955 0.368780 F\n0.051955 0.525978 0.868780 F\n0.619283 0.809641 0.078307 F\n0.809641 0.619283 0.578307 F\n0.809641 0.190359 0.578307 F\n0.190359 0.809641 0.078307 F\n0.190359 0.380717 0.078307 F\n0.380717 0.190359 0.578307 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"K",
"Si",
"F"
],
"chemical_system": "F-K-Si",
"density": 2.7253206042013653,
"density_atomic": 0.0670580148804624,
"volume": 268.42428950643404,
"volume_molar": 8.980493637837426,
"formula_full": "K4 Si2 F12",
"formula_reduced": "K2SiF6",
"formula_anonymous": "AB2C6",
"energy": -99.9177842,
"energy_per_atom": -5.550988011111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.3737842,
"band_gap": 7.1895,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0031448,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:18.794000Z",
"spacegroup": 186
},
{
"id": "mp-1204849",
"created_at": "2022-09-04T14:46:04.550694Z",
"structure_string": "Mg4 B12 O52\n1.0\n13.217933 0.000000 0.000000\n0.000000 6.419067 0.000000\n0.000000 2.205340 11.104911\nMg B O\n4 12 52\ndirect\n0.350591 0.816357 0.568996 Mg\n0.850591 0.183643 0.931004 Mg\n0.649409 0.183643 0.431004 Mg\n0.149409 0.816357 0.068996 Mg\n0.398034 0.435451 0.725470 B\n0.898034 0.564549 0.774530 B\n0.601966 0.564549 0.274530 B\n0.101966 0.435451 0.225470 B\n0.546186 0.640569 0.714990 B\n0.046186 0.359431 0.785010 B\n0.453814 0.359431 0.285010 B\n0.953814 0.640569 0.214990 B\n0.535487 0.291484 0.644998 B\n0.035487 0.708516 0.855002 B\n0.464513 0.708516 0.355002 B\n0.964513 0.291484 0.144998 B\n0.306520 0.266424 0.969363 O\n0.806520 0.733576 0.530637 O\n0.693480 0.733576 0.030637 O\n0.193480 0.266424 0.469363 O\n0.314727 0.533506 0.673773 O\n0.814727 0.466494 0.826227 O\n0.685273 0.466494 0.326227 O\n0.185273 0.533506 0.173773 O\n0.438732 0.253232 0.694065 O\n0.938732 0.746768 0.805935 O\n0.561268 0.746768 0.305935 O\n0.061268 0.253232 0.194065 O\n0.459686 0.544707 0.795312 O\n0.959686 0.455293 0.704688 O\n0.540314 0.455293 0.204688 O\n0.040314 0.544707 0.295312 O\n0.624429 0.718233 0.781087 O\n0.124429 0.281767 0.718913 O\n0.375571 0.281767 0.218913 O\n0.875571 0.718233 0.281087 O\n0.581149 0.487399 0.641860 O\n0.081149 0.512601 0.858140 O\n0.418851 0.512601 0.358140 O\n0.918851 0.487399 0.141860 O\n0.586704 0.150889 0.592301 O\n0.086704 0.849111 0.907699 O\n0.413296 0.849111 0.407699 O\n0.913296 0.150889 0.092301 O\n0.495835 0.825243 0.643241 O\n0.995835 0.174757 0.856759 O\n0.504165 0.174757 0.356759 O\n0.004165 0.825243 0.143241 O\n0.203392 0.797500 0.466592 O\n0.703392 0.202500 0.033408 O\n0.796608 0.202500 0.533408 O\n0.296608 0.797500 0.966592 O\n0.276932 0.181990 0.470939 O\n0.776932 0.818010 0.029061 O\n0.723068 0.818010 0.529061 O\n0.223068 0.181990 0.970939 O\n0.114436 0.780308 0.520232 O\n0.614436 0.219692 0.979768 O\n0.885564 0.219692 0.479768 O\n0.385564 0.780308 0.020232 O\n0.281534 0.905613 0.712489 O\n0.781534 0.094387 0.787511 O\n0.718466 0.094387 0.287511 O\n0.218466 0.905613 0.212489 O\n0.461313 0.832348 0.952387 O\n0.961313 0.167652 0.547613 O\n0.538687 0.167652 0.047613 O\n0.038687 0.832348 0.452387 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Mg",
"B",
"O"
],
"chemical_system": "B-Mg-O",
"density": 1.8662165623839146,
"density_atomic": 0.07217027756200556,
"volume": 942.2161351891347,
"volume_molar": 8.34435028301788,
"formula_full": "Mg4 B12 O52",
"formula_reduced": "MgB3O13",
"formula_anonymous": "AB3C13",
"energy": -402.13380651,
"energy_per_atom": -5.913732448676471,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -402.13380651,
"band_gap": 0.1974,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9993097,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.901000Z",
"spacegroup": 14
},
{
"id": "mp-1218861",
"created_at": "2022-09-04T14:46:04.555599Z",
"structure_string": "Sr2 Bi2 O5\n1.0\n-3.919540 0.000000 0.000000\n0.000000 0.000000 -6.280264\n-1.959770 -7.454273 0.000000\nSr Bi O\n2 2 5\ndirect\n0.182157 0.750000 0.635685 Sr\n0.805129 0.250000 0.389743 Sr\n0.431849 0.750000 0.136301 Bi\n0.567587 0.250000 0.864826 Bi\n0.336341 0.995417 0.327317 O\n0.664612 0.012212 0.670775 O\n0.336341 0.504583 0.327317 O\n0.664612 0.487788 0.670775 O\n0.001170 0.750000 0.997659 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Sr",
"Bi",
"O"
],
"chemical_system": "Bi-O-Sr",
"density": 6.092190713434542,
"density_atomic": 0.04904832877227407,
"volume": 183.4924904737529,
"volume_molar": 12.277973400398878,
"formula_full": "Sr2 Bi2 O5",
"formula_reduced": "Sr2Bi2O5",
"formula_anonymous": "A2B2C5",
"energy": -55.85478349,
"energy_per_atom": -6.206087054444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.41978349,
"band_gap": 0.4048000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004486,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.097000Z",
"spacegroup": 38
},
{
"id": "mp-760259",
"created_at": "2022-09-04T14:46:04.557656Z",
"structure_string": "Li12 V6 P16 O58\n1.0\n9.829154 0.000000 0.000000\n4.900264 8.523294 0.000000\n0.052559 0.006915 13.896378\nLi V P O\n12 6 16 58\ndirect\n0.317790 0.907458 0.438454 Li\n0.671337 0.667495 0.616039 Li\n0.670814 0.669293 0.116830 Li\n0.315322 0.774467 0.938069 Li\n0.909901 0.316540 0.938713 Li\n0.225402 0.676497 0.558602 Li\n0.772807 0.314865 0.438123 Li\n0.091123 0.680666 0.061215 Li\n0.679600 0.223675 0.057809 Li\n0.682106 0.089656 0.561227 Li\n0.094336 0.226904 0.559701 Li\n0.229007 0.096856 0.060270 Li\n0.430566 0.567638 0.751989 V\n0.564651 0.431982 0.249192 V\n0.998823 0.572527 0.254133 V\n0.002835 0.435129 0.749313 V\n0.571031 0.000396 0.754580 V\n0.433032 0.002743 0.252323 V\n0.770182 0.912612 0.157492 P\n0.913533 0.771715 0.658654 P\n0.322076 0.910066 0.658366 P\n0.667283 0.666055 0.873482 P\n0.664998 0.665576 0.373413 P\n0.320327 0.771128 0.158598 P\n0.231324 0.680465 0.342448 P\n0.911322 0.320715 0.157220 P\n0.085253 0.682259 0.844862 P\n0.769372 0.321092 0.656349 P\n0.681577 0.231294 0.840977 P\n0.334406 0.331878 0.626415 P\n0.330721 0.335915 0.126091 P\n0.684677 0.083885 0.345027 P\n0.086333 0.233561 0.341817 P\n0.231557 0.088091 0.842566 P\n0.751958 0.003454 0.437348 O\n0.746439 0.918931 0.659123 O\n0.006829 0.753672 0.937204 O\n0.917791 0.746963 0.157895 O\n0.625417 0.889569 0.173553 O\n0.670956 0.809978 0.830221 O\n0.486553 0.890056 0.673054 O\n0.244914 0.997383 0.933022 O\n0.335685 0.920921 0.159141 O\n0.808903 0.669804 0.329334 O\n0.889743 0.626688 0.673188 O\n0.510439 0.813932 0.336658 O\n0.667089 0.661896 0.981741 O\n0.664317 0.660018 0.481356 O\n0.513323 0.670257 0.836110 O\n0.892096 0.485327 0.172793 O\n0.816763 0.513313 0.833538 O\n0.338709 0.744087 0.658528 O\n0.212111 0.790884 0.250024 O\n0.242715 0.759249 0.432174 O\n0.244081 0.757902 0.068569 O\n0.486832 0.627896 0.174311 O\n0.668424 0.512740 0.332740 O\n0.250902 0.668076 0.838591 O\n0.627202 0.486814 0.674035 O\n0.919135 0.333747 0.655249 O\n0.993011 0.793518 0.754648 O\n0.008946 0.759933 0.572928 O\n0.997004 0.243901 0.432286 O\n0.085758 0.662253 0.339117 O\n0.381266 0.521382 0.326379 O\n0.747625 0.335477 0.155644 O\n0.328408 0.483863 0.666335 O\n0.522455 0.382828 0.822332 O\n0.756736 0.246795 0.931277 O\n0.753750 0.243008 0.567734 O\n0.790158 0.212232 0.749104 O\n0.665077 0.249778 0.339713 O\n0.184190 0.488879 0.166954 O\n0.100931 0.520273 0.825075 O\n0.484567 0.333060 0.168383 O\n0.336713 0.336255 0.018949 O\n0.329775 0.329083 0.519260 O\n0.483601 0.184588 0.668017 O\n0.100819 0.378969 0.322741 O\n0.181427 0.331264 0.668580 O\n0.660117 0.087554 0.840011 O\n0.792401 0.991876 0.254496 O\n0.760874 0.008547 0.072974 O\n0.523100 0.093867 0.322557 O\n0.327316 0.188334 0.166670 O\n0.377867 0.101430 0.822452 O\n0.081895 0.249641 0.842093 O\n0.003634 0.241644 0.067708 O\n0.998129 0.212143 0.249612 O\n0.249435 0.082942 0.341553 O\n0.242359 0.999764 0.568451 O\n0.213102 0.997083 0.750225 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.5852266513102,
"density_atomic": 0.07902465340213019,
"volume": 1164.1936539960839,
"volume_molar": 7.620584843764297,
"formula_full": "Li12 V6 P16 O58",
"formula_reduced": "Li6V3P8O29",
"formula_anonymous": "A3B6C8D29",
"energy": -695.6312622300001,
"energy_per_atom": -7.5612093720652185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -645.58526223,
"band_gap": 1.2873,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0000324,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.850000Z",
"spacegroup": 1
},
{
"id": "mp-36806",
"created_at": "2022-09-04T14:46:04.561862Z",
"structure_string": "Fe11 Ni8 O24\n1.0\n2.975970 5.142416 0.000000\n-2.975970 5.142416 0.000000\n0.000000 0.093739 15.135642\nFe Ni O\n11 8 24\ndirect\n0.998953 0.998953 0.150645 Fe\n0.335016 0.335016 0.458930 Fe\n0.331244 0.331244 0.200764 Fe\n0.668756 0.668756 0.799236 Fe\n0.664984 0.664984 0.541070 Fe\n0.828319 0.345175 0.334102 Fe\n0.345175 0.828319 0.334102 Fe\n0.000000 0.000000 0.500000 Fe\n0.001047 0.001047 0.849355 Fe\n0.171681 0.654825 0.665898 Fe\n0.654825 0.171681 0.665898 Fe\n0.829967 0.829967 0.335998 Ni\n0.667724 0.667724 0.165135 Ni\n0.170033 0.170033 0.664002 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.332276 0.332276 0.834865 Ni\n0.000000 0.500000 0.000000 Ni\n0.982562 0.503737 0.251912 O\n0.503737 0.982562 0.251912 O\n0.664338 0.664338 0.412335 O\n0.505798 0.505798 0.253908 O\n0.312748 0.839171 0.581096 O\n0.158477 0.158477 0.418030 O\n0.160829 0.687252 0.418904 O\n0.839171 0.312748 0.581096 O\n0.000803 0.000803 0.272395 O\n0.999197 0.999197 0.727605 O\n0.841523 0.841523 0.581970 O\n0.687252 0.160829 0.418904 O\n0.494202 0.494202 0.746092 O\n0.674390 0.164164 0.916960 O\n0.496263 0.017438 0.748088 O\n0.335662 0.335662 0.587665 O\n0.332570 0.332570 0.075138 O\n0.164164 0.674390 0.916960 O\n0.163259 0.163259 0.917514 O\n0.017438 0.496263 0.748088 O\n0.836741 0.836741 0.082486 O\n0.835836 0.325610 0.083040 O\n0.667430 0.667430 0.924862 O\n0.325610 0.835836 0.083040 O\n",
"nsites": 43,
"nelements": 3,
"elements": [
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Ni-O",
"density": 5.2613550298996286,
"density_atomic": 0.09282006277177617,
"volume": 463.261914676005,
"volume_molar": 6.487973160293052,
"formula_full": "Fe11 Ni8 O24",
"formula_reduced": "Fe11(NiO3)8",
"formula_anonymous": "A8B11C24",
"energy": -317.89792449,
"energy_per_atom": -7.392974988139534,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.26592449,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 70.0011439,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.381000Z",
"spacegroup": 12
}
]
}