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=band_gap&page=11549",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=11547",
"results": [
{
"id": "mp-25445",
"created_at": "2022-09-04T14:43:47.205282Z",
"structure_string": "Li12 Fe4 P4 C4 O28\n1.0\n5.031501 6.450115 0.276642\n-5.031501 6.450115 -0.276642\n0.544312 0.000000 8.549578\nLi Fe P C O\n12 4 4 4 28\ndirect\n0.523684 0.726317 0.104479 Li\n0.023684 0.226317 0.104479 Li\n0.476316 0.273684 0.895521 Li\n0.976316 0.773684 0.895521 Li\n0.856469 0.127039 0.725908 Li\n0.356469 0.627039 0.725908 Li\n0.143530 0.872962 0.274091 Li\n0.643530 0.372962 0.274091 Li\n0.622961 0.893531 0.725908 Li\n0.122961 0.393531 0.725908 Li\n0.377039 0.106470 0.274091 Li\n0.877039 0.606470 0.274091 Li\n0.269279 0.480721 0.329910 Fe\n0.730722 0.519279 0.670089 Fe\n0.769279 0.980721 0.329910 Fe\n0.230722 0.019279 0.670089 Fe\n0.490200 0.759801 0.411160 P\n0.990200 0.259801 0.411160 P\n0.509800 0.240200 0.588840 P\n0.009800 0.740200 0.588840 P\n0.709313 0.040687 0.036484 C\n0.209313 0.540687 0.036484 C\n0.290687 0.959313 0.963516 C\n0.790687 0.459313 0.963516 C\n0.460392 0.289608 0.426055 O\n0.960392 0.789608 0.426055 O\n0.539608 0.710393 0.573946 O\n0.039608 0.210393 0.573946 O\n0.833031 0.916969 0.062666 O\n0.333031 0.416969 0.062666 O\n0.166970 0.083031 0.937334 O\n0.666970 0.583031 0.937334 O\n0.382304 0.867696 0.841445 O\n0.882304 0.367696 0.841445 O\n0.617697 0.132303 0.158556 O\n0.117697 0.632303 0.158556 O\n0.334179 0.915822 0.430552 O\n0.834179 0.415822 0.430552 O\n0.665822 0.084178 0.569449 O\n0.165822 0.584178 0.569449 O\n0.675387 0.074613 0.894873 O\n0.175387 0.574613 0.894873 O\n0.324613 0.925388 0.105127 O\n0.824613 0.425388 0.105127 O\n0.361817 0.200941 0.693234 O\n0.861817 0.700941 0.693234 O\n0.549059 0.388183 0.693234 O\n0.049059 0.888183 0.693234 O\n0.638182 0.799059 0.306767 O\n0.138182 0.299059 0.306767 O\n0.450941 0.611818 0.306767 O\n0.950941 0.111818 0.306767 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.7824113230775125,
"density_atomic": 0.09403435299357223,
"volume": 552.9893953069948,
"volume_molar": 6.404192264088473,
"formula_full": "Li12 Fe4 P4 C4 O28",
"formula_reduced": "Li3FePCO7",
"formula_anonymous": "ABCD3E7",
"energy": -375.72925521,
"energy_per_atom": -7.225562600192308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -347.46925521,
"band_gap": 4.2226,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.39e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.664000Z",
"spacegroup": 11
},
{
"id": "mp-559127",
"created_at": "2022-09-04T14:40:05.202971Z",
"structure_string": "K2 Zn2 Si8 O19\n1.0\n2.582258 6.992686 0.000000\n-2.582258 6.992686 0.000000\n0.000000 3.724424 12.014336\nK Zn Si O\n2 2 8 19\ndirect\n0.590779 0.655303 0.351303 K\n0.344697 0.409221 0.648697 K\n0.703261 0.695811 0.588695 Zn\n0.304189 0.296739 0.411305 Zn\n0.142006 0.853302 0.167343 Si\n0.922944 0.931061 0.424629 Si\n0.780728 0.471105 0.073277 Si\n0.068939 0.077056 0.575371 Si\n0.612608 0.795363 0.840519 Si\n0.146698 0.857994 0.832657 Si\n0.528895 0.219272 0.926723 Si\n0.204637 0.387392 0.159481 Si\n0.803267 0.546422 0.939575 O\n0.453578 0.196733 0.060425 O\n0.095432 0.877830 0.299107 O\n0.288741 0.222067 0.281078 O\n0.122170 0.904568 0.700893 O\n0.094179 0.905821 0.500000 O\n0.109240 0.676054 0.145446 O\n0.456989 0.698673 0.125941 O\n0.919307 0.161307 0.100613 O\n0.301327 0.543011 0.874059 O\n0.602744 0.231300 0.428428 O\n0.929560 0.488220 0.136561 O\n0.964901 0.672569 0.466482 O\n0.323946 0.890760 0.854554 O\n0.838693 0.080693 0.899387 O\n0.768700 0.397256 0.571572 O\n0.777933 0.711259 0.718922 O\n0.327431 0.035099 0.533518 O\n0.511780 0.070440 0.863439 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"K",
"Zn",
"Si",
"O"
],
"chemical_system": "K-O-Si-Zn",
"density": 2.823240773207796,
"density_atomic": 0.07144770216788729,
"volume": 433.88379275174486,
"volume_molar": 8.428739591721534,
"formula_full": "K2 Zn2 Si8 O19",
"formula_reduced": "K2Zn2Si8O19",
"formula_anonymous": "A2B2C8D19",
"energy": -234.95308826,
"energy_per_atom": -7.579131879354838,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -221.90008826,
"band_gap": 4.2227,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.670000Z",
"spacegroup": 5
},
{
"id": "mp-669384",
"created_at": "2022-09-04T14:45:25.725520Z",
"structure_string": "Cs4 Na2 Co2 C12 N12\n1.0\n7.682563 0.000000 0.000000\n0.000000 7.583288 0.000000\n0.000000 7.586022 10.850930\nCs Na Co C N\n4 2 2 12 12\ndirect\n0.464498 0.242341 0.750035 Cs\n0.535502 0.757659 0.249965 Cs\n0.964498 0.757659 0.749965 Cs\n0.035502 0.242341 0.250035 Cs\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.005845 0.209499 0.828957 C\n0.198834 0.120892 0.020662 C\n0.494155 0.209499 0.328957 C\n0.698834 0.879108 0.479338 C\n0.505845 0.790501 0.671043 C\n0.858631 0.183717 0.016864 C\n0.301166 0.120892 0.520662 C\n0.994155 0.790501 0.171043 C\n0.141369 0.816283 0.983136 C\n0.801166 0.879108 0.979338 C\n0.641369 0.183717 0.516864 C\n0.358631 0.816283 0.483136 C\n0.676027 0.805438 0.965205 N\n0.488031 0.342002 0.222088 N\n0.270966 0.700882 0.471929 N\n0.770966 0.299118 0.028071 N\n0.729034 0.299118 0.528071 N\n0.176027 0.194562 0.534795 N\n0.511969 0.657998 0.777912 N\n0.011969 0.342002 0.722088 N\n0.323973 0.194562 0.034795 N\n0.229034 0.700882 0.971929 N\n0.823973 0.805438 0.465205 N\n0.988031 0.657998 0.277912 N\n",
"nsites": 32,
"nelements": 5,
"elements": [
"Cs",
"Na",
"Co",
"C",
"N"
],
"chemical_system": "C-Co-Cs-N-Na",
"density": 2.6469126003002508,
"density_atomic": 0.050619673093678694,
"volume": 632.165283659173,
"volume_molar": 11.896838505565213,
"formula_full": "Cs4 Na2 Co2 C12 N12",
"formula_reduced": "Cs2NaCo(CN)6",
"formula_anonymous": "ABC2D6E6",
"energy": -240.7952563,
"energy_per_atom": -7.524851759375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.4632563,
"band_gap": 4.222799999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006491,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.271000Z",
"spacegroup": 14
},
{
"id": "mp-27581",
"created_at": "2022-09-04T14:42:53.729135Z",
"structure_string": "Pb7 Cl2 F12\n1.0\n5.220822 -9.042728 0.000000\n5.220822 9.042728 0.000000\n0.000000 0.000000 4.034987\nPb Cl F\n7 2 12\ndirect\n0.987068 0.228139 0.500000 Pb\n0.771861 0.758929 0.500000 Pb\n0.241071 0.012932 0.500000 Pb\n0.060812 0.611695 0.000000 Pb\n0.550883 0.939188 0.000000 Pb\n0.388305 0.449117 0.000000 Pb\n0.666667 0.333333 0.500000 Pb\n0.000000 0.000000 0.000000 Cl\n0.333333 0.666667 0.500000 Cl\n0.735705 0.198553 0.000000 F\n0.716190 0.962082 0.500000 F\n0.801447 0.537152 0.000000 F\n0.245892 0.283810 0.500000 F\n0.943867 0.435113 0.500000 F\n0.037918 0.754108 0.500000 F\n0.265635 0.899694 0.000000 F\n0.462848 0.264295 0.000000 F\n0.100306 0.365941 0.000000 F\n0.491246 0.056133 0.500000 F\n0.634059 0.734365 0.000000 F\n0.564887 0.508754 0.500000 F\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Pb",
"Cl",
"F"
],
"chemical_system": "Cl-F-Pb",
"density": 7.624294026286851,
"density_atomic": 0.055119948737257174,
"volume": 380.98729191679183,
"volume_molar": 10.925519522353005,
"formula_full": "Pb7 Cl2 F12",
"formula_reduced": "Pb7(ClF6)2",
"formula_anonymous": "A2B7C12",
"energy": -105.50226491,
"energy_per_atom": -5.023917376666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.73026491,
"band_gap": 4.2229,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0047002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.322000Z",
"spacegroup": 174
},
{
"id": "mp-1221385",
"created_at": "2022-09-04T14:43:52.741055Z",
"structure_string": "Na2 Br1 Cl1\n1.0\n6.885434 -2.075568 0.000000\n6.885434 2.075568 0.000000\n6.259768 0.000000 3.540125\nNa Br Cl\n2 1 1\ndirect\n0.253582 0.253582 0.253582 Na\n0.746418 0.746418 0.746418 Na\n0.500000 0.500000 0.500000 Br\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"Br",
"Cl"
],
"chemical_system": "Br-Cl-Na",
"density": 2.647676700771717,
"density_atomic": 0.039531483511033916,
"volume": 101.1851730503241,
"volume_molar": 15.233783873350257,
"formula_full": "Na2 Br1 Cl1",
"formula_reduced": "Na2BrCl",
"formula_anonymous": "ABC2",
"energy": -14.0160479,
"energy_per_atom": -3.504011975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.8680479,
"band_gap": 4.223,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009851,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.672000Z",
"spacegroup": 166
},
{
"id": "mp-1196197",
"created_at": "2022-09-04T14:40:17.917121Z",
"structure_string": "Na4 Mn2 H8 S4 O20\n1.0\n0.002148 0.000000 5.587347\n5.670927 0.000000 -1.638030\n0.000000 13.506930 0.000000\nNa Mn H S O\n4 2 8 4 20\ndirect\n0.762071 0.581521 0.385276 Na\n0.737929 0.418479 0.885276 Na\n0.237929 0.418479 0.614724 Na\n0.262071 0.581521 0.114724 Na\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.505384 0.909025 0.300289 H\n0.994616 0.090975 0.800289 H\n0.494616 0.090975 0.699711 H\n0.005384 0.909025 0.199711 H\n0.318123 0.681042 0.348018 H\n0.181877 0.318958 0.848018 H\n0.681877 0.318958 0.651982 H\n0.818123 0.681042 0.151982 H\n0.072972 0.228488 0.384354 S\n0.427028 0.771512 0.884354 S\n0.927028 0.771512 0.615646 S\n0.572972 0.228488 0.115646 S\n0.017731 0.005222 0.329091 O\n0.482269 0.994778 0.829091 O\n0.982269 0.994778 0.670909 O\n0.517731 0.005222 0.170909 O\n0.308434 0.264064 0.444552 O\n0.191566 0.735936 0.944552 O\n0.691566 0.735936 0.555448 O\n0.808434 0.264064 0.055448 O\n0.863733 0.230424 0.455015 O\n0.636267 0.769576 0.955015 O\n0.136267 0.769576 0.544985 O\n0.363733 0.230424 0.044985 O\n0.101869 0.435569 0.317468 O\n0.398131 0.564431 0.817468 O\n0.898131 0.564431 0.682532 O\n0.601869 0.435569 0.182532 O\n0.475432 0.809393 0.360503 O\n0.024568 0.190607 0.860503 O\n0.524568 0.190607 0.639497 O\n0.975432 0.809393 0.139497 O\n",
"nsites": 38,
"nelements": 5,
"elements": [
"Na",
"Mn",
"H",
"S",
"O"
],
"chemical_system": "H-Mn-Na-O-S",
"density": 2.553331622654184,
"density_atomic": 0.08878079375054726,
"volume": 428.0205030242339,
"volume_molar": 6.783157150994586,
"formula_full": "Na4 Mn2 H8 S4 O20",
"formula_reduced": "Na2MnH4(SO5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -237.20619213,
"energy_per_atom": -6.242268213947368,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.13019213,
"band_gap": 4.2231,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0050658,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.976000Z",
"spacegroup": 14
},
{
"id": "mp-1201917",
"created_at": "2022-09-04T14:42:40.220965Z",
"structure_string": "Na18 Sc2 Mo12 O48\n1.0\n7.845438 -7.637842 0.000000\n7.845438 7.637842 0.000000\n0.409699 0.000000 10.941649\nNa Sc Mo O\n18 2 12 48\ndirect\n0.971063 0.524121 0.740945 Na\n0.740945 0.971063 0.524121 Na\n0.524121 0.740945 0.971063 Na\n0.028937 0.475879 0.259055 Na\n0.259055 0.028937 0.475879 Na\n0.475879 0.259055 0.028937 Na\n0.178787 0.734353 0.937673 Na\n0.937673 0.178787 0.734353 Na\n0.734353 0.937673 0.178787 Na\n0.821213 0.265647 0.062327 Na\n0.062327 0.821213 0.265647 Na\n0.265647 0.062327 0.821213 Na\n0.793511 0.325722 0.532958 Na\n0.532958 0.793511 0.325722 Na\n0.325722 0.532958 0.793511 Na\n0.206489 0.674278 0.467042 Na\n0.467042 0.206489 0.674278 Na\n0.674278 0.467042 0.206489 Na\n0.744603 0.744603 0.744603 Sc\n0.255397 0.255397 0.255397 Sc\n0.831819 0.636878 0.446024 Mo\n0.446024 0.831819 0.636878 Mo\n0.636878 0.446024 0.831819 Mo\n0.168181 0.363122 0.553976 Mo\n0.553976 0.168181 0.363122 Mo\n0.363122 0.553976 0.168181 Mo\n0.123349 0.341974 0.960007 Mo\n0.960007 0.123349 0.341974 Mo\n0.341974 0.960007 0.123349 Mo\n0.876651 0.658026 0.039993 Mo\n0.039993 0.876651 0.658026 Mo\n0.658026 0.039993 0.876651 Mo\n0.743757 0.764473 0.390881 O\n0.390881 0.743757 0.764473 O\n0.764473 0.390881 0.743757 O\n0.256243 0.235527 0.609119 O\n0.609119 0.256243 0.235527 O\n0.235527 0.609119 0.256243 O\n0.777783 0.497672 0.388383 O\n0.388383 0.777783 0.497672 O\n0.497672 0.388383 0.777783 O\n0.222217 0.502328 0.611617 O\n0.611617 0.222217 0.502328 O\n0.502328 0.611617 0.222217 O\n0.989565 0.649696 0.397609 O\n0.397609 0.989565 0.649696 O\n0.649696 0.397609 0.989565 O\n0.010435 0.350304 0.602391 O\n0.602391 0.010435 0.350304 O\n0.350304 0.602391 0.010435 O\n0.819328 0.623600 0.613096 O\n0.613096 0.819328 0.623600 O\n0.623600 0.613096 0.819328 O\n0.180672 0.376400 0.386904 O\n0.386904 0.180672 0.376400 O\n0.376400 0.386904 0.180672 O\n0.254384 0.267716 0.893934 O\n0.893934 0.254384 0.267716 O\n0.267716 0.893934 0.254384 O\n0.745616 0.732284 0.106066 O\n0.106066 0.745616 0.732284 O\n0.732284 0.106066 0.745616 O\n0.989271 0.264897 0.919295 O\n0.919295 0.989271 0.264897 O\n0.264897 0.919295 0.989271 O\n0.010729 0.735103 0.080705 O\n0.080705 0.010729 0.735103 O\n0.735103 0.080705 0.010729 O\n0.117296 0.496280 0.900038 O\n0.900038 0.117296 0.496280 O\n0.496280 0.900038 0.117296 O\n0.882704 0.503720 0.099962 O\n0.099962 0.882704 0.503720 O\n0.503720 0.099962 0.882704 O\n0.135118 0.335821 0.127605 O\n0.127605 0.135118 0.335821 O\n0.335821 0.127605 0.135118 O\n0.864882 0.664179 0.872395 O\n0.872395 0.864882 0.664179 O\n0.664179 0.872395 0.864882 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Na",
"Sc",
"Mo",
"O"
],
"chemical_system": "Mo-Na-O-Sc",
"density": 3.068301873245845,
"density_atomic": 0.061008359592711045,
"volume": 1311.2957065896585,
"volume_molar": 9.871009153833231,
"formula_full": "Na18 Sc2 Mo12 O48",
"formula_reduced": "Na9Sc(MoO4)6",
"formula_anonymous": "AB6C9D24",
"energy": -584.1213389,
"energy_per_atom": -7.301516736249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -512.7213389,
"band_gap": 4.2232,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004674,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.973000Z",
"spacegroup": 148
},
{
"id": "mp-777071",
"created_at": "2022-09-04T14:41:25.325817Z",
"structure_string": "Li24 Sb8 P16 O64\n1.0\n5.249133 0.000000 0.000000\n0.000000 12.946905 0.000000\n0.000000 6.329333 18.545791\nLi Sb P O\n24 8 16 64\ndirect\n0.763875 0.680713 0.961961 Li\n0.294578 0.793676 0.872185 Li\n0.702553 0.943345 0.806634 Li\n0.736125 0.180713 0.961961 Li\n0.205422 0.293676 0.872185 Li\n0.797447 0.443345 0.806634 Li\n0.211264 0.751885 0.691635 Li\n0.794300 0.671416 0.627373 Li\n0.288736 0.251885 0.691635 Li\n0.264965 0.641567 0.541270 Li\n0.705700 0.171416 0.627373 Li\n0.764965 0.858433 0.458730 Li\n0.235035 0.141567 0.541270 Li\n0.294300 0.828584 0.372627 Li\n0.735035 0.358433 0.458730 Li\n0.711264 0.748115 0.308365 Li\n0.205700 0.328584 0.372627 Li\n0.788736 0.248115 0.308365 Li\n0.202553 0.556655 0.193366 Li\n0.794578 0.706324 0.127815 Li\n0.263875 0.819287 0.038039 Li\n0.297447 0.056655 0.193366 Li\n0.705422 0.206324 0.127815 Li\n0.236125 0.319287 0.038039 Li\n0.314978 0.538912 0.874876 Sb\n0.185022 0.038912 0.874876 Sb\n0.686306 0.914183 0.624456 Sb\n0.813694 0.414183 0.624456 Sb\n0.186306 0.585817 0.375544 Sb\n0.313694 0.085817 0.375544 Sb\n0.814978 0.961088 0.125124 Sb\n0.685022 0.461088 0.125124 Sb\n0.725716 0.914632 0.959590 P\n0.774284 0.414632 0.959590 P\n0.784208 0.712912 0.790353 P\n0.715792 0.212912 0.790353 P\n0.287303 0.501455 0.709107 P\n0.224966 0.876832 0.538222 P\n0.212697 0.001455 0.709107 P\n0.275034 0.376832 0.538222 P\n0.724966 0.623168 0.461778 P\n0.787303 0.998545 0.290893 P\n0.775034 0.123168 0.461778 P\n0.712697 0.498545 0.290893 P\n0.284208 0.787088 0.209647 P\n0.215792 0.287088 0.209647 P\n0.225716 0.585368 0.040410 P\n0.274284 0.085368 0.040410 P\n0.474598 0.906382 0.918451 O\n0.952385 0.899403 0.908581 O\n0.234402 0.684696 0.971703 O\n0.743358 0.526988 0.968656 O\n0.298109 0.979725 0.790644 O\n0.647484 0.776190 0.833419 O\n0.025402 0.406382 0.918451 O\n0.547615 0.399403 0.908581 O\n0.265598 0.184696 0.971703 O\n0.077750 0.713458 0.799126 O\n0.756642 0.026988 0.968656 O\n0.680729 0.593624 0.812344 O\n0.919011 0.996848 0.706626 O\n0.328252 0.904346 0.688738 O\n0.201891 0.479725 0.790644 O\n0.852516 0.276190 0.833419 O\n0.729556 0.760963 0.705936 O\n0.422250 0.213458 0.799126 O\n0.819271 0.093624 0.812344 O\n0.580989 0.496848 0.706626 O\n0.170984 0.610013 0.661194 O\n0.171748 0.404346 0.688738 O\n0.987557 0.823994 0.585719 O\n0.461695 0.813448 0.583795 O\n0.770444 0.260963 0.705936 O\n0.252239 0.997937 0.529648 O\n0.715101 0.653315 0.531210 O\n0.329016 0.110013 0.661194 O\n0.215101 0.846685 0.468790 O\n0.512443 0.323994 0.585719 O\n0.038305 0.313448 0.583795 O\n0.247761 0.497937 0.529648 O\n0.752239 0.502063 0.470352 O\n0.961695 0.686552 0.416205 O\n0.487557 0.676006 0.414281 O\n0.784899 0.153315 0.531210 O\n0.670984 0.889987 0.338806 O\n0.284899 0.346685 0.468790 O\n0.747761 0.002063 0.470352 O\n0.229556 0.739037 0.294064 O\n0.538305 0.186552 0.416205 O\n0.012443 0.176006 0.414281 O\n0.828252 0.595654 0.311262 O\n0.829016 0.389987 0.338806 O\n0.419011 0.503152 0.293374 O\n0.180729 0.906376 0.187656 O\n0.577750 0.786542 0.200874 O\n0.270444 0.239037 0.294064 O\n0.147484 0.723810 0.166581 O\n0.798109 0.520275 0.209356 O\n0.671748 0.095654 0.311262 O\n0.080989 0.003152 0.293374 O\n0.319271 0.406376 0.187656 O\n0.243358 0.973012 0.031344 O\n0.922250 0.286542 0.200874 O\n0.734402 0.815304 0.028297 O\n0.452385 0.600597 0.091419 O\n0.974598 0.593618 0.081549 O\n0.352516 0.223810 0.166581 O\n0.701891 0.020275 0.209356 O\n0.256642 0.473012 0.031344 O\n0.765598 0.315304 0.028297 O\n0.047615 0.100597 0.091419 O\n0.525402 0.093618 0.081549 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Li",
"Sb",
"P",
"O"
],
"chemical_system": "Li-O-P-Sb",
"density": 3.5048176945800082,
"density_atomic": 0.08886262195784538,
"volume": 1260.372443805794,
"volume_molar": 6.776910952342573,
"formula_full": "Li24 Sb8 P16 O64",
"formula_reduced": "Li3Sb(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -763.6903482,
"energy_per_atom": -6.818663823214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -719.7223482,
"band_gap": 4.2233,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.032000Z",
"spacegroup": 14
},
{
"id": "mp-541111",
"created_at": "2022-09-04T14:45:30.013311Z",
"structure_string": "Al4 Ga4 Cl16\n1.0\n10.237499 0.000000 0.000000\n0.000000 7.277469 0.000000\n0.000000 6.713977 9.588664\nAl Ga Cl\n4 4 16\ndirect\n0.544970 0.425446 0.317533 Al\n0.044970 0.574554 0.182467 Al\n0.455030 0.574554 0.682467 Al\n0.955030 0.425446 0.817533 Al\n0.287010 0.935251 0.211408 Ga\n0.787010 0.064749 0.288592 Ga\n0.712990 0.064749 0.788592 Ga\n0.212990 0.935251 0.711408 Ga\n0.930461 0.783964 0.680480 Cl\n0.430461 0.216036 0.819520 Cl\n0.069539 0.216036 0.319520 Cl\n0.569539 0.783964 0.180480 Cl\n0.716656 0.262263 0.446266 Cl\n0.216656 0.737737 0.053734 Cl\n0.283344 0.737737 0.553734 Cl\n0.783344 0.262263 0.946266 Cl\n0.028954 0.716950 0.302037 Cl\n0.528954 0.283050 0.197963 Cl\n0.971046 0.283050 0.697963 Cl\n0.471046 0.716950 0.802037 Cl\n0.627779 0.635951 0.560728 Cl\n0.127779 0.364049 0.939272 Cl\n0.372221 0.364049 0.439272 Cl\n0.872221 0.635951 0.060728 Cl\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Al",
"Ga",
"Cl"
],
"chemical_system": "Al-Cl-Ga",
"density": 2.2176614638594567,
"density_atomic": 0.03359532947206168,
"volume": 714.3850165231663,
"volume_molar": 17.92552969307264,
"formula_full": "Al4 Ga4 Cl16",
"formula_reduced": "AlGaCl4",
"formula_anonymous": "ABC4",
"energy": -97.47327348000002,
"energy_per_atom": -4.061386395,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.64927348,
"band_gap": 4.2234,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0024097,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:06.496000Z",
"spacegroup": 14
},
{
"id": "mp-1019793",
"created_at": "2022-09-04T14:42:20.453462Z",
"structure_string": "K6 La2 P4 O16\n1.0\n5.741035 0.000000 0.000000\n0.000000 7.612137 0.000000\n0.000000 0.210168 9.735963\nK La P O\n6 2 4 16\ndirect\n0.750000 0.204190 0.915671 K\n0.250000 0.795810 0.084329 K\n0.750000 0.641716 0.594524 K\n0.250000 0.358284 0.405476 K\n0.750000 0.492262 0.190261 K\n0.250000 0.507738 0.809739 K\n0.750000 0.993017 0.291851 La\n0.250000 0.006983 0.708149 La\n0.750000 0.199352 0.573132 P\n0.250000 0.800648 0.426868 P\n0.250000 0.235659 0.085159 P\n0.750000 0.764341 0.914841 P\n0.750000 0.996250 0.556455 O\n0.250000 0.003750 0.443545 O\n0.750000 0.283971 0.425469 O\n0.250000 0.716029 0.574531 O\n0.527978 0.256434 0.652966 O\n0.027978 0.743566 0.347034 O\n0.472022 0.743566 0.347034 O\n0.972022 0.256434 0.652966 O\n0.471745 0.156338 0.157118 O\n0.971745 0.843662 0.842882 O\n0.528255 0.843662 0.842882 O\n0.028255 0.156338 0.157118 O\n0.250000 0.182027 0.931237 O\n0.750000 0.817973 0.068763 O\n0.250000 0.436613 0.099485 O\n0.750000 0.563387 0.900515 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"La",
"P",
"O"
],
"chemical_system": "K-La-O-P",
"density": 3.4823912480925228,
"density_atomic": 0.06580855064970154,
"volume": 425.4766245961533,
"volume_molar": 9.151000440741834,
"formula_full": "K6 La2 P4 O16",
"formula_reduced": "K3La(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -201.21767599,
"energy_per_atom": -7.186345571071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.22567599,
"band_gap": 4.2235,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004199,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.541000Z",
"spacegroup": 11
},
{
"id": "mp-5416",
"created_at": "2022-09-04T14:39:24.254711Z",
"structure_string": "Na8 Se4 O12\n1.0\n10.124921 0.000000 0.000000\n0.000000 4.962479 0.000000\n0.000000 0.006217 7.021675\nNa Se O\n8 4 12\ndirect\n0.413950 0.262111 0.851976 Na\n0.243244 0.756783 0.092842 Na\n0.256756 0.756783 0.592842 Na\n0.756756 0.243217 0.907158 Na\n0.586050 0.737889 0.148024 Na\n0.086050 0.262111 0.351976 Na\n0.913950 0.737889 0.648024 Na\n0.743244 0.243217 0.407158 Na\n0.914159 0.783217 0.190431 Se\n0.414159 0.216783 0.309569 Se\n0.085841 0.216783 0.809569 Se\n0.585841 0.783217 0.690431 Se\n0.600660 0.128840 0.665623 O\n0.100660 0.871160 0.834377 O\n0.399340 0.871160 0.334377 O\n0.899340 0.128840 0.165623 O\n0.711552 0.720445 0.854296 O\n0.211552 0.279555 0.645704 O\n0.288448 0.279555 0.145704 O\n0.788448 0.720445 0.354296 O\n0.443744 0.753576 0.829081 O\n0.056256 0.753576 0.329081 O\n0.556256 0.246424 0.170919 O\n0.943744 0.246424 0.670919 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Na",
"Se",
"O"
],
"chemical_system": "Na-O-Se",
"density": 3.255875689033072,
"density_atomic": 0.06802682352548173,
"volume": 352.8020089165268,
"volume_molar": 8.852597325442082,
"formula_full": "Na8 Se4 O12",
"formula_reduced": "Na2SeO3",
"formula_anonymous": "AB2C3",
"energy": -127.17793233,
"energy_per_atom": -5.29908051375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.93393233,
"band_gap": 4.2235,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017608,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.434000Z",
"spacegroup": 14
},
{
"id": "mp-644265",
"created_at": "2022-09-04T14:43:51.444361Z",
"structure_string": "Cd4 H8 C8 O16\n1.0\n3.179585 6.043128 0.000000\n-3.179585 6.043128 0.000000\n0.000000 4.949549 11.610187\nCd H C O\n4 8 8 16\ndirect\n0.175700 0.193010 0.449460 Cd\n0.806990 0.824300 0.050540 Cd\n0.824300 0.806990 0.550540 Cd\n0.193010 0.175700 0.949460 Cd\n0.828106 0.930154 0.273620 H\n0.069846 0.171894 0.226380 H\n0.171894 0.069846 0.726380 H\n0.930154 0.828106 0.773620 H\n0.447190 0.496343 0.637917 H\n0.503657 0.552810 0.862083 H\n0.552810 0.503657 0.362083 H\n0.496343 0.447190 0.137917 H\n0.933645 0.730187 0.288782 C\n0.269813 0.066355 0.211218 C\n0.066355 0.269813 0.711218 C\n0.730187 0.933645 0.788782 C\n0.367733 0.687136 0.591283 C\n0.312864 0.632267 0.908717 C\n0.632267 0.312864 0.408717 C\n0.687136 0.367733 0.091283 C\n0.994853 0.622959 0.387389 O\n0.377041 0.005147 0.112611 O\n0.005147 0.377041 0.612611 O\n0.622959 0.994853 0.887389 O\n0.986162 0.621740 0.211281 O\n0.378260 0.013838 0.288719 O\n0.013838 0.378260 0.788719 O\n0.621740 0.986162 0.711281 O\n0.172454 0.785347 0.556608 O\n0.214653 0.827546 0.943392 O\n0.827546 0.214653 0.443392 O\n0.785347 0.172455 0.056608 O\n0.470918 0.805137 0.573697 O\n0.194863 0.529082 0.926303 O\n0.529082 0.194863 0.426303 O\n0.805137 0.470918 0.073697 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 3.0138149891411934,
"density_atomic": 0.08068653353642184,
"volume": 446.1711071494926,
"volume_molar": 7.463625584164686,
"formula_full": "Cd4 H8 C8 O16",
"formula_reduced": "CdH2(CO2)2",
"formula_anonymous": "AB2C2D4",
"energy": -229.28635236,
"energy_per_atom": -6.369065343333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.29435236,
"band_gap": 4.2235,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015672,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.769000Z",
"spacegroup": 15
}
]
}