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=-energy_uncorrected&page=11459",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=11457",
"results": [
{
"id": "mp-1201032",
"created_at": "2022-09-04T14:47:14.683659Z",
"structure_string": "Sn8 Ge2 H72 C24\n1.0\n9.752673 0.000000 0.000000\n-3.919653 9.835315 0.000000\n-0.161509 -0.067868 15.436897\nSn Ge H C\n8 2 72 24\ndirect\n0.232794 0.515483 0.248577 Sn\n0.767206 0.484517 0.751423 Sn\n0.321825 0.203969 0.093000 Sn\n0.678175 0.796031 0.907000 Sn\n0.436514 0.244092 0.366970 Sn\n0.563486 0.755908 0.633030 Sn\n0.971787 0.083855 0.289444 Sn\n0.028213 0.916145 0.710556 Sn\n0.240764 0.263742 0.248986 Ge\n0.759236 0.736258 0.751014 Ge\n0.446071 0.769824 0.223866 H\n0.553929 0.230176 0.776134 H\n0.528496 0.662854 0.274210 H\n0.471504 0.337146 0.725790 H\n0.489321 0.648589 0.160408 H\n0.510679 0.351411 0.839592 H\n0.082112 0.642748 0.153354 H\n0.917888 0.357252 0.846646 H\n0.114959 0.519920 0.085967 H\n0.885041 0.480080 0.914033 H\n0.969213 0.467138 0.163258 H\n0.030787 0.532862 0.836742 H\n0.160280 0.669170 0.370546 H\n0.839720 0.330830 0.629454 H\n0.050844 0.494143 0.387126 H\n0.949156 0.505857 0.612874 H\n0.238523 0.561652 0.424319 H\n0.761477 0.438348 0.575681 H\n0.217563 0.198008 0.926146 H\n0.782437 0.801992 0.073854 H\n0.066133 0.155023 0.999255 H\n0.933867 0.844977 0.000745 H\n0.184432 0.328755 0.985195 H\n0.815568 0.671245 0.014805 H\n0.346848 0.973084 0.024928 H\n0.653152 0.026916 0.975072 H\n0.388184 0.982259 0.138316 H\n0.611816 0.017741 0.861684 H\n0.200481 0.924791 0.101545 H\n0.799519 0.075209 0.898455 H\n0.576477 0.304375 0.998014 H\n0.423523 0.695625 0.001986 H\n0.558996 0.439992 0.060465 H\n0.441004 0.560008 0.939535 H\n0.623748 0.320016 0.110457 H\n0.376252 0.679984 0.889543 H\n0.465811 0.273324 0.544214 H\n0.534189 0.726676 0.455786 H\n0.382226 0.386188 0.503253 H\n0.617774 0.613812 0.496747 H\n0.274266 0.209454 0.515587 H\n0.725734 0.790546 0.484413 H\n0.736749 0.373863 0.391856 H\n0.263251 0.626137 0.608144 H\n0.695567 0.364506 0.278297 H\n0.304433 0.635494 0.721703 H\n0.663898 0.489607 0.344061 H\n0.336102 0.510393 0.655939 H\n0.515361 0.029289 0.415923 H\n0.484639 0.970711 0.584077 H\n0.325178 0.966736 0.383980 H\n0.674822 0.033264 0.616020 H\n0.465598 0.012392 0.303561 H\n0.534402 0.987608 0.696439 H\n0.696925 0.017305 0.213266 H\n0.303075 0.982695 0.786734 H\n0.801894 0.193909 0.195972 H\n0.198106 0.806091 0.804028 H\n0.834551 0.068073 0.131373 H\n0.165449 0.931927 0.868627 H\n0.797257 0.053921 0.433425 H\n0.202743 0.946079 0.566575 H\n0.987290 0.122161 0.465916 H\n0.012710 0.877839 0.534084 H\n0.904271 0.230294 0.418099 H\n0.095729 0.769706 0.581901 H\n0.848087 0.805563 0.307216 H\n0.151913 0.194437 0.692784 H\n0.987264 0.846973 0.226483 H\n0.012736 0.153027 0.773517 H\n0.038382 0.863048 0.338787 H\n0.961618 0.136952 0.661213 H\n0.450746 0.667725 0.223630 C\n0.549254 0.332275 0.776370 C\n0.081396 0.539041 0.150789 C\n0.918604 0.460959 0.849211 C\n0.162069 0.566088 0.372864 C\n0.837931 0.433912 0.627136 C\n0.180234 0.223954 0.988121 C\n0.819766 0.776046 0.011879 C\n0.313126 0.995622 0.089139 C\n0.686874 0.004378 0.910861 C\n0.547742 0.333206 0.061826 C\n0.452258 0.666794 0.938174 C\n0.383329 0.283231 0.498537 C\n0.616671 0.716769 0.501463 C\n0.660514 0.385094 0.342252 C\n0.339486 0.614906 0.657748 C\n0.435859 0.038127 0.367655 C\n0.564141 0.961873 0.632345 C\n0.805942 0.091886 0.196239 C\n0.194058 0.908114 0.803761 C\n0.907324 0.127759 0.417351 C\n0.092676 0.872241 0.582649 C\n0.960254 0.874469 0.290469 C\n0.039746 0.125531 0.709531 C\n",
"nsites": 106,
"nelements": 4,
"elements": [
"Sn",
"Ge",
"H",
"C"
],
"chemical_system": "C-Ge-H-Sn",
"density": 1.6325836120983774,
"density_atomic": 0.07158696033230508,
"volume": 1480.7165929095238,
"volume_molar": 8.412343158649783,
"formula_full": "Sn8 Ge2 H72 C24",
"formula_reduced": "Sn4Ge(H3C)12",
"formula_anonymous": "AB4C12D36",
"energy": -516.76704591,
"energy_per_atom": -4.875160810471698,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -516.76704591,
"band_gap": 3.3604000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004308,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:59.060000Z",
"spacegroup": 2
},
{
"id": "mp-1080637",
"created_at": "2022-09-04T14:46:06.565836Z",
"structure_string": "Ce32 Se64\n1.0\n21.847845 -0.000000 0.000000\n-0.000000 21.847845 0.000000\n0.000000 0.000000 22.810106\nCe Se\n32 64\ndirect\n0.377398 0.120012 0.615690 Ce\n0.622602 0.879988 0.615690 Ce\n0.879988 0.377398 0.115690 Ce\n0.120012 0.622602 0.115690 Ce\n0.622602 0.120012 0.384310 Ce\n0.377398 0.879988 0.384310 Ce\n0.120012 0.377398 0.884310 Ce\n0.879988 0.622602 0.884310 Ce\n0.622602 0.879988 0.384310 Ce\n0.377398 0.120012 0.384310 Ce\n0.120012 0.622602 0.884310 Ce\n0.879988 0.377398 0.884310 Ce\n0.377398 0.879988 0.615690 Ce\n0.622602 0.120012 0.615690 Ce\n0.879988 0.622602 0.115690 Ce\n0.120012 0.377398 0.115690 Ce\n0.377335 0.500000 0.615958 Ce\n0.622665 0.500000 0.615958 Ce\n0.500000 0.377335 0.115958 Ce\n0.500000 0.622665 0.115958 Ce\n0.622665 0.500000 0.384042 Ce\n0.377335 0.500000 0.384042 Ce\n0.500000 0.377335 0.884042 Ce\n0.500000 0.622665 0.884042 Ce\n0.311535 0.311535 0.750000 Ce\n0.688465 0.688465 0.750000 Ce\n0.688465 0.311535 0.250000 Ce\n0.311535 0.688465 0.250000 Ce\n0.688465 0.688465 0.250000 Ce\n0.311535 0.311535 0.250000 Ce\n0.311535 0.688465 0.750000 Ce\n0.688465 0.311535 0.750000 Ce\n0.328322 0.401305 0.669944 Se\n0.671678 0.598695 0.669944 Se\n0.598695 0.328322 0.169944 Se\n0.401305 0.671678 0.169944 Se\n0.671678 0.401305 0.330056 Se\n0.328322 0.598695 0.330056 Se\n0.401305 0.328322 0.830056 Se\n0.598695 0.671678 0.830056 Se\n0.671678 0.598695 0.330056 Se\n0.328322 0.401305 0.330056 Se\n0.401305 0.671678 0.830056 Se\n0.598695 0.328322 0.830056 Se\n0.328322 0.598695 0.669944 Se\n0.671678 0.401305 0.669944 Se\n0.598695 0.671678 0.169944 Se\n0.401305 0.328322 0.169944 Se\n0.325549 0.204146 0.689730 Se\n0.674451 0.795854 0.689730 Se\n0.795854 0.325549 0.189730 Se\n0.204146 0.674451 0.189730 Se\n0.674451 0.204146 0.310270 Se\n0.325549 0.795854 0.310270 Se\n0.204146 0.325549 0.810270 Se\n0.795854 0.674451 0.810270 Se\n0.674451 0.795854 0.310270 Se\n0.325549 0.204146 0.310270 Se\n0.204146 0.674451 0.810270 Se\n0.795854 0.325549 0.810270 Se\n0.325549 0.795854 0.689730 Se\n0.674451 0.204146 0.689730 Se\n0.795854 0.674451 0.189730 Se\n0.204146 0.325549 0.189730 Se\n0.354541 0.140500 0.500000 Se\n0.645459 0.859500 0.500000 Se\n0.859500 0.354541 -0.000000 Se\n0.140500 0.645459 -0.000000 Se\n0.645459 0.140500 0.500000 Se\n0.354541 0.859500 0.500000 Se\n0.140500 0.354541 -0.000000 Se\n0.859500 0.645459 -0.000000 Se\n0.131768 0.500000 0.128691 Se\n0.868232 0.500000 0.128691 Se\n0.500000 0.131768 0.628691 Se\n0.500000 0.868232 0.628691 Se\n0.868232 0.500000 0.871309 Se\n0.131768 0.500000 0.871309 Se\n0.500000 0.131768 0.371309 Se\n0.500000 0.868232 0.371309 Se\n0.351600 -0.000000 0.638492 Se\n0.648400 0.000000 0.638492 Se\n-0.000000 0.351600 0.138492 Se\n0.000000 0.648400 0.138492 Se\n0.648400 0.000000 0.361508 Se\n0.351600 -0.000000 0.361508 Se\n-0.000000 0.351600 0.861508 Se\n0.000000 0.648400 0.861508 Se\n0.352028 0.500000 0.500000 Se\n0.647972 0.500000 0.500000 Se\n0.500000 0.352028 -0.000000 Se\n0.500000 0.647972 -0.000000 Se\n0.500000 0.500000 0.629013 Se\n0.500000 0.500000 0.129013 Se\n0.500000 0.500000 0.370987 Se\n0.500000 0.500000 0.870987 Se\n",
"nsites": 96,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 1.4545320201107756,
"density_atomic": 0.008817119309138463,
"volume": 10887.90983019831,
"volume_molar": 68.30054747879367,
"formula_full": "Ce32 Se64",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -546.9780783,
"energy_per_atom": -5.697688315625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -516.7700783,
"band_gap": 0.9265999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0070977,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.429000Z",
"spacegroup": 131
},
{
"id": "mp-1244869",
"created_at": "2022-09-04T14:39:28.977078Z",
"structure_string": "Fe32 O48\n1.0\n10.651403 0.069823 0.080490\n0.078023 9.689935 0.214114\n0.042535 0.210053 9.522344\nFe O\n32 48\ndirect\n0.638700 0.999961 0.089960 Fe\n0.278182 0.004388 0.606982 Fe\n0.680653 0.820162 0.830422 Fe\n0.820935 0.059310 0.341807 Fe\n0.402211 0.277144 0.218506 Fe\n0.424186 0.344745 0.571023 Fe\n0.444357 0.125108 0.860614 Fe\n0.567255 0.582629 0.057064 Fe\n0.133075 0.476320 0.628084 Fe\n0.368345 0.443212 0.879336 Fe\n0.924891 0.022579 0.041870 Fe\n0.948174 0.008994 0.627967 Fe\n0.625671 0.493019 0.746733 Fe\n0.080877 0.216783 0.350057 Fe\n0.331719 0.561408 0.241530 Fe\n0.388333 0.802116 0.915766 Fe\n0.204709 0.084658 0.053339 Fe\n0.680513 0.522184 0.436567 Fe\n0.440338 0.734504 0.570144 Fe\n0.101864 0.356399 0.051544 Fe\n0.759938 0.729378 0.212504 Fe\n0.019951 0.532777 0.317302 Fe\n0.107287 0.731572 0.109464 Fe\n0.551895 0.050146 0.392045 Fe\n0.662031 0.262958 0.010832 Fe\n0.131257 0.803384 0.805691 Fe\n0.837888 0.461677 0.108681 Fe\n0.879156 0.348681 0.554819 Fe\n0.078542 0.912904 0.352672 Fe\n0.370740 0.850168 0.274079 Fe\n0.920640 0.556481 0.791585 Fe\n0.752325 0.821835 0.557701 Fe\n0.707406 0.375004 0.601477 O\n0.680909 0.741987 0.025975 O\n0.525680 0.537648 0.565553 O\n0.048202 0.161184 0.990826 O\n0.866575 0.510583 0.435700 O\n0.683153 0.152798 0.241148 O\n0.317993 0.813357 0.707638 O\n0.378580 0.153793 0.666282 O\n0.165186 0.527528 0.164272 O\n0.982668 0.389123 0.707987 O\n0.480981 0.227652 0.402076 O\n0.492199 0.176168 0.057463 O\n0.227076 0.706561 0.949683 O\n0.922090 0.169547 0.491003 O\n0.507794 0.331461 0.798038 O\n0.165258 0.055744 0.448728 O\n0.310254 0.997044 0.920696 O\n0.249125 0.312874 0.939312 O\n0.763619 0.636212 0.733073 O\n0.768187 0.102046 0.969690 O\n0.211267 0.913253 0.185309 O\n0.969326 0.350732 0.216262 O\n0.699483 0.007606 0.489218 O\n0.352000 0.685446 0.394718 O\n0.914312 0.635911 0.167065 O\n0.821697 0.910772 0.735460 O\n0.102117 0.394497 0.451564 O\n0.406717 0.930724 0.467353 O\n0.063778 0.649435 0.704388 O\n0.546633 0.945977 0.904754 O\n0.701551 0.454437 0.956166 O\n0.356520 0.411883 0.370891 O\n0.486248 0.610793 0.865572 O\n0.923316 0.888241 0.474015 O\n0.108423 0.978438 0.707369 O\n0.800285 0.921126 0.184920 O\n0.990267 0.062985 0.244780 O\n0.970296 0.475874 0.965144 O\n0.223531 0.221373 0.203568 O\n0.691271 0.721266 0.402717 O\n0.523828 0.939061 0.232432 O\n0.090384 0.720729 0.322346 O\n0.300515 0.455137 0.679630 O\n0.586630 0.806274 0.658438 O\n0.419612 0.715578 0.123652 O\n0.429192 0.446580 0.100577 O\n0.018037 0.857320 0.976595 O\n0.679136 0.520463 0.224578 O\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 4.319354363385391,
"density_atomic": 0.08144546678344461,
"volume": 982.2523359429204,
"volume_molar": 7.394077286108842,
"formula_full": "Fe32 O48",
"formula_reduced": "Fe2O3",
"formula_anonymous": "A2B3",
"energy": -621.94934568,
"energy_per_atom": -7.774366820999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -516.78134568,
"band_gap": 0.2201999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 158.0004045,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.511000Z",
"spacegroup": 1
},
{
"id": "mp-1227935",
"created_at": "2022-09-04T14:43:04.393193Z",
"structure_string": "Ca20 Si3 Ge9 O44\n1.0\n5.433568 4.396333 -0.649591\n5.421916 -4.396727 -11.696706\n-5.446247 4.397164 -10.397875\nCa Si Ge O\n20 3 9 44\ndirect\n0.017994 0.132189 0.114239 Ca\n0.015795 0.632314 0.616450 Ca\n0.984135 0.867635 0.883590 Ca\n0.985152 0.368955 0.383738 Ca\n0.295649 0.852069 0.147821 Ca\n0.295471 0.352410 0.647868 Ca\n0.704286 0.647865 0.352125 Ca\n0.704507 0.147783 0.852398 Ca\n0.681806 0.411365 0.088200 Ca\n0.681989 0.907608 0.592241 Ca\n0.316825 0.591609 0.908550 Ca\n0.321570 0.089962 0.409228 Ca\n0.917854 0.392042 0.849925 Ca\n0.917757 0.891562 0.349519 Ca\n0.541861 0.579996 0.662051 Ca\n0.542307 0.079362 0.161665 Ca\n0.081934 0.608177 0.149655 Ca\n0.083313 0.107941 0.651716 Ca\n0.456556 0.421652 0.337930 Ca\n0.458183 0.919692 0.838193 Ca\n0.189550 0.325921 0.136575 Si\n0.189278 0.825934 0.636477 Si\n0.810625 0.674095 0.863588 Si\n0.811299 0.173625 0.362185 Ge\n0.436259 0.352437 0.915951 Ge\n0.436485 0.852283 0.415988 Ge\n0.563397 0.647674 0.084105 Ge\n0.560103 0.146906 0.587011 Ge\n0.208037 0.112467 0.904536 Ge\n0.207733 0.612695 0.404853 Ge\n0.792210 0.887247 0.094999 Ge\n0.792175 0.387490 0.595367 Ge\n0.344815 0.384937 0.039839 O\n0.344991 0.884783 0.540070 O\n0.655062 0.615171 0.959933 O\n0.645431 0.109973 0.464952 O\n0.632979 0.331554 0.698646 O\n0.632992 0.831587 0.198487 O\n0.366968 0.668310 0.301520 O\n0.367036 0.168471 0.801285 O\n0.281850 0.689909 0.706818 O\n0.282313 0.189868 0.207058 O\n0.983045 0.339103 0.057618 O\n0.982874 0.839728 0.557181 O\n0.714703 0.319313 0.288757 O\n0.718058 0.809952 0.793422 O\n0.016960 0.660581 0.942596 O\n0.030067 0.161599 0.446737 O\n0.232172 0.398508 0.809946 O\n0.232523 0.898340 0.309935 O\n0.588275 0.220462 0.987824 O\n0.588569 0.720325 0.488130 O\n0.767622 0.601848 0.189911 O\n0.767603 0.101812 0.690361 O\n0.411515 0.779646 0.011996 O\n0.411987 0.279856 0.512413 O\n0.836509 0.613103 0.776627 O\n0.836908 0.107120 0.270221 O\n0.163499 0.387071 0.223278 O\n0.163280 0.886646 0.723618 O\n0.144333 0.509876 0.364636 O\n0.144840 0.009199 0.865182 O\n0.855192 0.490595 0.635523 O\n0.855615 0.990192 0.134526 O\n0.578936 0.455234 0.875878 O\n0.579266 0.954788 0.375974 O\n0.419978 0.545513 0.123319 O\n0.418639 0.043866 0.627365 O\n0.299098 0.546990 0.559651 O\n0.299414 0.046860 0.059316 O\n0.987582 0.202942 0.903327 O\n0.987258 0.702687 0.403889 O\n0.700857 0.453320 0.440635 O\n0.700795 0.952968 0.940198 O\n0.012768 0.796972 0.096154 O\n0.012726 0.297458 0.596510 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Ca",
"Si",
"Ge",
"O"
],
"chemical_system": "Ca-Ge-O-Si",
"density": 3.5284623156759993,
"density_atomic": 0.07198039179696358,
"volume": 1055.843099803827,
"volume_molar": 8.366362851964967,
"formula_full": "Ca20 Si3 Ge9 O44",
"formula_reduced": "Ca20Si3Ge9O44",
"formula_anonymous": "A3B9C20D44",
"energy": -547.0491964099999,
"energy_per_atom": -7.198015742236841,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -516.82119641,
"band_gap": 3.8254,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0105004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.354000Z",
"spacegroup": 1
},
{
"id": "mp-1214840",
"created_at": "2022-09-04T14:43:00.015345Z",
"structure_string": "Ba8 Sc4 V12 O44\n1.0\n0.000000 -7.745338 0.000000\n-11.857664 0.000000 2.895291\n-0.052549 0.000000 -11.500537\nBa Sc V O\n8 4 12 44\ndirect\n0.269856 0.774576 0.943772 Ba\n0.730144 0.225424 0.056228 Ba\n0.769856 0.225424 0.556228 Ba\n0.230144 0.774576 0.443772 Ba\n0.748125 0.556520 0.890011 Ba\n0.251875 0.443480 0.109989 Ba\n0.248125 0.443480 0.609989 Ba\n0.751875 0.556520 0.390011 Ba\n0.493828 0.998330 0.757265 Sc\n0.506172 0.001670 0.242735 Sc\n0.993828 0.001670 0.742735 Sc\n0.006172 0.998330 0.257265 Sc\n0.752510 0.905475 0.974520 V\n0.247490 0.094525 0.025480 V\n0.252510 0.094525 0.525480 V\n0.747490 0.905475 0.474520 V\n0.519437 0.687902 0.673644 V\n0.480563 0.312098 0.326356 V\n0.019437 0.312098 0.826356 V\n0.980563 0.687902 0.173644 V\n0.981022 0.691147 0.672471 V\n0.018978 0.308853 0.327529 V\n0.481022 0.308853 0.827529 V\n0.518978 0.691147 0.172471 V\n0.449004 0.827066 0.716442 O\n0.550996 0.172934 0.283558 O\n0.949004 0.172934 0.783558 O\n0.050996 0.827066 0.216442 O\n0.545292 0.168592 0.800717 O\n0.454708 0.831408 0.199283 O\n0.045292 0.831408 0.699283 O\n0.954708 0.168592 0.300717 O\n0.750390 0.665915 0.667182 O\n0.249610 0.334085 0.332818 O\n0.250390 0.334085 0.832818 O\n0.749610 0.665915 0.167182 O\n0.943401 0.373782 0.964377 O\n0.056599 0.626218 0.035623 O\n0.443401 0.626218 0.535623 O\n0.556599 0.373782 0.464377 O\n0.939110 0.388920 0.731931 O\n0.060890 0.611080 0.268069 O\n0.439110 0.611080 0.768069 O\n0.560890 0.388920 0.231931 O\n0.798005 0.988181 0.622310 O\n0.201995 0.011819 0.377690 O\n0.298005 0.011819 0.877690 O\n0.701995 0.988181 0.122310 O\n0.965074 0.877282 0.971435 O\n0.034926 0.122718 0.028565 O\n0.465074 0.122718 0.528565 O\n0.534926 0.877282 0.471435 O\n0.636565 0.783956 0.945541 O\n0.363435 0.216044 0.054459 O\n0.136565 0.216044 0.554459 O\n0.863435 0.783956 0.445541 O\n0.709613 0.984120 0.862327 O\n0.290387 0.015880 0.137673 O\n0.209613 0.015880 0.637673 O\n0.790387 0.984120 0.362327 O\n0.560195 0.369006 0.719908 O\n0.439805 0.630994 0.280092 O\n0.060195 0.630994 0.780092 O\n0.939805 0.369006 0.219908 O\n0.564789 0.384024 0.959435 O\n0.435211 0.615976 0.040565 O\n0.064789 0.615976 0.540565 O\n0.935211 0.384024 0.459435 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Ba",
"Sc",
"V",
"O"
],
"chemical_system": "Ba-O-Sc-V",
"density": 4.073135194283009,
"density_atomic": 0.06430829793128949,
"volume": 1057.4063097215685,
"volume_molar": 9.364484761258003,
"formula_full": "Ba8 Sc4 V12 O44",
"formula_reduced": "Ba2ScV3O11",
"formula_anonymous": "AB2C3D11",
"energy": -567.46271187,
"energy_per_atom": -8.345039880441178,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -516.83471187,
"band_gap": 3.2262,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027257,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.907000Z",
"spacegroup": 14
},
{
"id": "mp-541041",
"created_at": "2022-09-04T14:48:30.373092Z",
"structure_string": "Nd4 Ag4 P16 O48\n1.0\n13.365817 0.000000 0.000000\n0.000000 7.373384 0.000000\n0.000000 7.288400 10.067274\nNd Ag P O\n4 4 16 48\ndirect\n0.781491 0.034483 0.977913 Nd\n0.281491 0.965517 0.522087 Nd\n0.218509 0.965517 0.022087 Nd\n0.718509 0.034483 0.477913 Nd\n0.722754 0.431793 0.567420 Ag\n0.222754 0.568207 0.932580 Ag\n0.277246 0.568207 0.432580 Ag\n0.777246 0.431793 0.067420 Ag\n0.599854 0.507011 0.746626 P\n0.099854 0.492989 0.753374 P\n0.400146 0.492989 0.253374 P\n0.900146 0.507011 0.246626 P\n0.909956 0.062451 0.702300 P\n0.409956 0.937549 0.797700 P\n0.090044 0.937549 0.297700 P\n0.590044 0.062451 0.202300 P\n0.886428 0.613499 0.763068 P\n0.386428 0.386501 0.736932 P\n0.113572 0.386501 0.236932 P\n0.613572 0.613499 0.263068 P\n0.625880 0.842047 0.804093 P\n0.125880 0.157953 0.695907 P\n0.374120 0.157953 0.195907 P\n0.874120 0.842047 0.304093 P\n0.986544 0.575737 0.707887 O\n0.486544 0.424263 0.792113 O\n0.013456 0.424263 0.292113 O\n0.513456 0.575737 0.207887 O\n0.664352 0.302258 0.800360 O\n0.164352 0.697742 0.699640 O\n0.335648 0.697742 0.199640 O\n0.835648 0.302258 0.300360 O\n0.620836 0.596134 0.835656 O\n0.120836 0.403866 0.664344 O\n0.379164 0.403866 0.164344 O\n0.879164 0.596134 0.335656 O\n0.607177 0.690902 0.599917 O\n0.107177 0.309098 0.900083 O\n0.392823 0.309098 0.400083 O\n0.892823 0.690902 0.099917 O\n0.520545 0.857284 0.861763 O\n0.020545 0.142716 0.638237 O\n0.479455 0.142716 0.138237 O\n0.979455 0.857284 0.361763 O\n0.920465 0.792834 0.790635 O\n0.420465 0.207166 0.709365 O\n0.079535 0.207166 0.209365 O\n0.579535 0.792834 0.290635 O\n0.890208 0.123698 0.796117 O\n0.390208 0.876302 0.703883 O\n0.109792 0.876302 0.203883 O\n0.609792 0.123698 0.296117 O\n0.839630 0.148688 0.587116 O\n0.339630 0.851312 0.912884 O\n0.160370 0.851312 0.412884 O\n0.660370 0.148688 0.087116 O\n0.856946 0.403746 0.895212 O\n0.356946 0.596254 0.604788 O\n0.143054 0.596254 0.104788 O\n0.643054 0.403746 0.395212 O\n0.812194 0.715967 0.651985 O\n0.312194 0.284033 0.848015 O\n0.187806 0.284033 0.348015 O\n0.687806 0.715967 0.151985 O\n0.706425 0.827339 0.893389 O\n0.206425 0.172661 0.606611 O\n0.293575 0.172661 0.106611 O\n0.793575 0.827339 0.393389 O\n0.632451 0.017512 0.656941 O\n0.132451 0.982488 0.843059 O\n0.367549 0.982488 0.343059 O\n0.867549 0.017512 0.156941 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Nd",
"Ag",
"P",
"O"
],
"chemical_system": "Ag-Nd-O-P",
"density": 3.802609074384075,
"density_atomic": 0.07257018741795788,
"volume": 992.1429523851996,
"volume_molar": 8.298367379591179,
"formula_full": "Nd4 Ag4 P16 O48",
"formula_reduced": "NdAg(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -549.82306273,
"energy_per_atom": -7.636431426805554,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -516.84706273,
"band_gap": 3.6603,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006351,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:44.681000Z",
"spacegroup": 14
},
{
"id": "mp-1245019",
"created_at": "2022-09-04T14:40:54.679383Z",
"structure_string": "Fe32 O48\n1.0\n9.226614 0.156755 -0.721292\n0.204067 10.273743 0.336067\n-0.716509 0.302489 10.854950\nFe O\n32 48\ndirect\n0.495922 0.030207 0.876626 Fe\n0.179935 0.129283 0.996243 Fe\n0.538764 0.743641 0.865366 Fe\n0.075567 0.599882 0.565483 Fe\n0.035782 0.882113 0.064493 Fe\n0.829893 0.193956 0.940101 Fe\n0.281447 0.071612 0.568921 Fe\n0.697351 0.550683 0.657271 Fe\n0.975139 0.065263 0.766352 Fe\n0.716268 0.763147 0.446215 Fe\n0.724284 0.032334 0.384822 Fe\n0.677799 0.971075 0.673196 Fe\n0.309759 0.627855 0.058340 Fe\n0.182043 0.947394 0.326564 Fe\n0.005694 0.362080 0.187192 Fe\n0.018706 0.385197 0.756155 Fe\n0.923042 0.677416 0.234679 Fe\n0.854700 0.543420 0.971392 Fe\n0.331566 0.323882 0.201028 Fe\n0.346394 0.271779 0.751130 Fe\n0.431514 0.919907 0.192592 Fe\n0.839376 0.473796 0.434997 Fe\n0.365807 0.549581 0.730288 Fe\n0.596216 0.394373 0.950605 Fe\n0.572713 0.178071 0.124601 Fe\n0.754021 0.943566 0.136040 Fe\n0.031542 0.893090 0.585373 Fe\n0.408385 0.758349 0.514252 Fe\n0.191936 0.800854 0.846553 Fe\n0.109621 0.292742 0.445061 Fe\n0.630000 0.243302 0.631165 Fe\n0.524575 0.625063 0.270068 Fe\n0.329790 0.156565 0.893967 O\n0.284788 0.605723 0.563864 O\n0.981081 0.544102 0.126695 O\n0.545132 0.641484 0.446100 O\n0.438048 0.155822 0.241061 O\n0.239960 0.889314 0.527199 O\n0.824414 0.358045 0.026493 O\n0.913280 0.335568 0.339850 O\n0.866518 0.500751 0.798164 O\n0.590865 0.864851 0.544965 O\n0.650848 0.580693 0.947883 O\n0.895981 0.040432 0.041917 O\n0.369409 0.518846 0.205586 O\n0.161369 0.111976 0.401841 O\n0.488218 0.355225 0.080061 O\n0.153292 0.280953 0.090830 O\n0.019933 0.225949 0.862510 O\n0.132393 0.726733 0.001932 O\n0.219306 0.423985 0.779053 O\n0.881375 0.917983 0.697432 O\n0.753269 0.112065 0.229137 O\n0.478516 0.108189 0.692159 O\n0.673614 0.116857 0.521997 O\n0.353921 0.634296 0.886947 O\n0.833199 0.630866 0.560788 O\n0.876356 0.895603 0.447672 O\n0.008906 0.596520 0.394761 O\n0.695505 0.400365 0.557986 O\n0.360967 0.842468 0.337530 O\n0.775471 0.153474 0.758106 O\n0.103302 0.061770 0.645635 O\n0.010740 0.408615 0.575984 O\n0.738097 0.605116 0.296458 O\n0.644111 0.883357 0.287291 O\n0.098477 0.734462 0.692051 O\n0.622006 0.198300 0.943846 O\n0.455196 0.744788 0.124129 O\n0.277365 0.264051 0.577418 O\n0.512380 0.392103 0.763013 O\n0.188514 0.369323 0.308751 O\n0.646753 0.899549 0.839009 O\n0.036515 0.839926 0.247710 O\n0.374661 0.879899 0.841115 O\n0.220935 0.989208 0.137377 O\n0.835385 0.785403 0.081129 O\n0.546489 0.994525 0.063559 O\n0.099650 0.966255 0.903182 O\n0.535375 0.661691 0.702153 O\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 4.150213119373599,
"density_atomic": 0.07825615041532062,
"volume": 1022.2838661935763,
"volume_molar": 7.695421673618402,
"formula_full": "Fe32 O48",
"formula_reduced": "Fe2O3",
"formula_anonymous": "A2B3",
"energy": -622.0179381300001,
"energy_per_atom": -7.775224226625001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -516.84993813,
"band_gap": 1.1378,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 159.9960456,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.301000Z",
"spacegroup": 1
},
{
"id": "mp-773024",
"created_at": "2022-09-04T14:40:25.263657Z",
"structure_string": "Li4 Ca8 Nb12 O40\n1.0\n5.555017 0.000000 0.000000\n0.000000 5.539066 0.000000\n0.000000 0.215396 27.479269\nLi Ca Nb O\n4 8 12 40\ndirect\n0.005099 0.250905 0.749140 Li\n0.505236 0.249409 0.760486 Li\n0.494764 0.249409 0.260486 Li\n0.994901 0.250905 0.249140 Li\n0.240278 0.989893 0.584325 Ca\n0.759722 0.989893 0.084325 Ca\n0.767764 0.514163 0.580710 Ca\n0.267111 0.483703 0.920281 Ca\n0.232236 0.514163 0.080710 Ca\n0.732889 0.483703 0.420281 Ca\n0.739504 0.011487 0.916482 Ca\n0.260496 0.011487 0.416482 Ca\n0.248215 0.993652 0.843991 Nb\n0.749668 0.999694 0.500064 Nb\n0.751785 0.993652 0.343991 Nb\n0.250332 0.999694 0.000064 Nb\n0.760796 0.503015 0.843985 Nb\n0.239204 0.503015 0.343985 Nb\n0.249930 0.499565 0.500042 Nb\n0.258940 0.496988 0.656597 Nb\n0.750070 0.499565 0.000042 Nb\n0.741060 0.496988 0.156597 Nb\n0.751903 0.005779 0.656741 Nb\n0.248097 0.005779 0.156741 Nb\n0.213355 0.002864 0.779007 O\n0.786645 0.002864 0.279007 O\n0.812965 0.952502 0.569807 O\n0.187035 0.952502 0.069807 O\n0.940181 0.810843 0.983169 O\n0.059819 0.810843 0.483169 O\n0.505319 0.752960 0.640506 O\n0.505825 0.748001 0.860369 O\n0.005180 0.751274 0.653636 O\n0.006507 0.745849 0.868542 O\n0.494681 0.752960 0.140506 O\n0.494175 0.748001 0.360369 O\n0.994820 0.751274 0.153636 O\n0.993493 0.745849 0.368542 O\n0.567898 0.682457 0.499781 O\n0.432102 0.682457 0.999781 O\n0.204516 0.561435 0.569742 O\n0.795484 0.561435 0.069742 O\n0.795779 0.496230 0.779007 O\n0.204221 0.496230 0.279007 O\n0.280390 0.430379 0.720749 O\n0.719610 0.430379 0.220749 O\n0.700415 0.436093 0.930075 O\n0.299585 0.436093 0.430075 O\n0.932729 0.317990 0.499838 O\n0.067271 0.317990 0.999838 O\n0.506649 0.253562 0.630911 O\n0.504917 0.248134 0.844369 O\n0.005989 0.252291 0.638026 O\n0.004916 0.246765 0.862926 O\n0.493351 0.253562 0.130911 O\n0.495083 0.248134 0.344369 O\n0.994011 0.252291 0.138026 O\n0.995084 0.246765 0.362926 O\n0.439002 0.188222 0.516509 O\n0.560998 0.188222 0.016509 O\n0.315784 0.052106 0.930091 O\n0.684216 0.052106 0.430091 O\n0.730949 0.069799 0.720770 O\n0.269051 0.069799 0.220770 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Li",
"Ca",
"Nb",
"O"
],
"chemical_system": "Ca-Li-Nb-O",
"density": 4.130579050097572,
"density_atomic": 0.0756925029056029,
"volume": 845.526274640637,
"volume_molar": 7.956059753381772,
"formula_full": "Li4 Ca8 Nb12 O40",
"formula_reduced": "LiCa2Nb3O10",
"formula_anonymous": "AB2C3D10",
"energy": -544.33119972,
"energy_per_atom": -8.505174995625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -516.85119972,
"band_gap": 1.8316,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.021946,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.639000Z",
"spacegroup": 7
},
{
"id": "mp-558886",
"created_at": "2022-09-04T14:44:24.674500Z",
"structure_string": "K6 Ce3 N18 O54\n1.0\n6.985649 -12.099500 0.000000\n6.985649 12.099500 0.000000\n0.000000 0.000000 6.807190\nK Ce N O\n6 3 18 54\ndirect\n0.674042 0.679794 0.218781 K\n0.994248 0.674042 0.781219 K\n0.320206 0.994248 0.218781 K\n0.325958 0.320206 0.781219 K\n0.005752 0.325958 0.218781 K\n0.679794 0.005752 0.781219 K\n0.666667 0.333333 0.489488 Ce\n0.333333 0.666667 0.510512 Ce\n0.000000 0.000000 0.000000 Ce\n0.800838 0.526101 0.223450 N\n0.615496 0.475629 0.748004 N\n0.177276 0.009707 0.733190 N\n0.822724 0.990293 0.266810 N\n0.139867 0.615496 0.251996 N\n0.990293 0.167569 0.733190 N\n0.473899 0.274737 0.223450 N\n0.832431 0.822724 0.733190 N\n0.384504 0.524371 0.251996 N\n0.860133 0.384504 0.748004 N\n0.274737 0.800838 0.776550 N\n0.524371 0.139867 0.748004 N\n0.725263 0.199162 0.223450 N\n0.475629 0.860133 0.251996 N\n0.199162 0.473899 0.776550 N\n0.526101 0.725263 0.776550 N\n0.167569 0.177276 0.266810 N\n0.009707 0.832431 0.266810 N\n0.936800 0.861914 0.284775 O\n0.799234 0.925594 0.116609 O\n0.250043 0.465966 0.624427 O\n0.230200 0.248528 0.382468 O\n0.215923 0.749957 0.624427 O\n0.869187 0.449019 0.604311 O\n0.533453 0.235141 0.767974 O\n0.420169 0.869187 0.395689 O\n0.138086 0.074886 0.284775 O\n0.433843 0.636902 0.799352 O\n0.796941 0.433843 0.200648 O\n0.925594 0.126360 0.883391 O\n0.534034 0.784077 0.624427 O\n0.248528 0.018329 0.617532 O\n0.466547 0.764859 0.232026 O\n0.467428 0.061788 0.857613 O\n0.861914 0.925114 0.715225 O\n0.769800 0.751472 0.617532 O\n0.244458 0.848577 0.891977 O\n0.579831 0.130813 0.604311 O\n0.235141 0.701688 0.232026 O\n0.604119 0.755542 0.891977 O\n0.151423 0.395881 0.891977 O\n0.981671 0.230200 0.617532 O\n0.203059 0.566157 0.799352 O\n0.532572 0.938212 0.142387 O\n0.449019 0.579831 0.395689 O\n0.465966 0.215923 0.375573 O\n0.925114 0.063200 0.284775 O\n0.405640 0.467428 0.142387 O\n0.755542 0.151423 0.108023 O\n0.018329 0.769800 0.382468 O\n0.938212 0.405640 0.857613 O\n0.074886 0.936800 0.715225 O\n0.395881 0.244458 0.108023 O\n0.566157 0.363098 0.200648 O\n0.130813 0.550981 0.395689 O\n0.848577 0.604119 0.108023 O\n0.063200 0.138086 0.715225 O\n0.749957 0.534034 0.375573 O\n0.298312 0.533453 0.232026 O\n0.764859 0.298312 0.767974 O\n0.636902 0.203059 0.200648 O\n0.550981 0.420169 0.604311 O\n0.701688 0.466547 0.767974 O\n0.074406 0.873640 0.116609 O\n0.784077 0.250043 0.375573 O\n0.594360 0.532572 0.857613 O\n0.751472 0.981671 0.382468 O\n0.363098 0.796941 0.799352 O\n0.200766 0.074406 0.883391 O\n0.061788 0.594360 0.142387 O\n0.873640 0.799234 0.883391 O\n0.126360 0.200766 0.116609 O\n",
"nsites": 81,
"nelements": 4,
"elements": [
"K",
"Ce",
"N",
"O"
],
"chemical_system": "Ce-K-N-O",
"density": 2.555653563829854,
"density_atomic": 0.07039032433969404,
"volume": 1150.7263357546858,
"volume_molar": 8.555353049572519,
"formula_full": "K6 Ce3 N18 O54",
"formula_reduced": "K2Ce(NO3)6",
"formula_anonymous": "AB2C6D18",
"energy": -553.9624765899999,
"energy_per_atom": -6.8390429208641965,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -516.86447659,
"band_gap": 1.3666,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030845,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.164000Z",
"spacegroup": 147
},
{
"id": "mp-1213128",
"created_at": "2022-09-04T14:48:14.539389Z",
"structure_string": "Mn8 Al16 Si8 O40\n1.0\n0.000000 0.000000 -5.484732\n-7.328042 -13.277737 0.000000\n-7.328042 13.277737 0.000000\nMn Al Si O\n8 16 8 40\ndirect\n0.760474 0.810340 0.143041 Mn\n0.760474 0.189660 0.856959 Mn\n0.239526 0.856959 0.189660 Mn\n0.739526 0.689660 0.356959 Mn\n0.239526 0.143041 0.810340 Mn\n0.739526 0.310340 0.643041 Mn\n0.260474 0.643041 0.310340 Mn\n0.260474 0.356959 0.689660 Mn\n0.664314 0.526223 0.598945 Al\n0.664314 0.473777 0.401055 Al\n0.335686 0.401055 0.473777 Al\n0.835686 0.973777 0.901055 Al\n0.335686 0.598945 0.526223 Al\n0.835686 0.026223 0.098945 Al\n0.164314 0.098945 0.026223 Al\n0.164314 0.901055 0.973777 Al\n0.663038 0.570914 0.102437 Al\n0.663038 0.429086 0.897563 Al\n0.336962 0.897563 0.429086 Al\n0.836962 0.929086 0.397563 Al\n0.336962 0.102437 0.570914 Al\n0.836962 0.070914 0.602437 Al\n0.163038 0.602437 0.070914 Al\n0.163038 0.397563 0.929086 Al\n0.855404 0.567009 0.814537 Si\n0.855404 0.432991 0.185463 Si\n0.144596 0.185463 0.432991 Si\n0.644596 0.932991 0.685463 Si\n0.144596 0.814537 0.567009 Si\n0.644596 0.067009 0.314537 Si\n0.355404 0.314537 0.067009 Si\n0.355404 0.685463 0.932991 Si\n0.838062 0.559091 0.704186 O\n0.838062 0.440909 0.295814 O\n0.161938 0.295814 0.440909 O\n0.661938 0.940909 0.795814 O\n0.161938 0.704186 0.559091 O\n0.661938 0.059091 0.204186 O\n0.338062 0.204186 0.059091 O\n0.338062 0.795814 0.940909 O\n0.875506 0.671627 0.121366 O\n0.875506 0.328373 0.878634 O\n0.124494 0.878634 0.328373 O\n0.624494 0.828373 0.378634 O\n0.124494 0.121366 0.671627 O\n0.624494 0.171626 0.621366 O\n0.375506 0.621366 0.171626 O\n0.375506 0.378634 0.828373 O\n0.630336 0.639620 0.890351 O\n0.630336 0.360380 0.109649 O\n0.369664 0.109649 0.360380 O\n0.869664 0.860380 0.609649 O\n0.369664 0.890351 0.639620 O\n0.869664 0.139620 0.390351 O\n0.130336 0.390351 0.139620 O\n0.130336 0.609649 0.860380 O\n0.827255 0.452232 0.801947 O\n0.827255 0.547768 0.198053 O\n0.172745 0.198053 0.547768 O\n0.672745 0.047768 0.698053 O\n0.172745 0.801947 0.452232 O\n0.672745 0.952232 0.301947 O\n0.327255 0.301947 0.952232 O\n0.327255 0.698053 0.047768 O\n0.827775 0.902933 0.969916 O\n0.827775 0.097067 0.030084 O\n0.172225 0.030084 0.097067 O\n0.672225 0.597067 0.530084 O\n0.172225 0.969916 0.902933 O\n0.672225 0.402933 0.469916 O\n0.327775 0.469916 0.402933 O\n0.327775 0.530084 0.597067 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Mn",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Mn-O-Si",
"density": 2.7006519665260837,
"density_atomic": 0.0674582510616331,
"volume": 1067.3268112779465,
"volume_molar": 8.92721152005243,
"formula_full": "Mn8 Al16 Si8 O40",
"formula_reduced": "MnAl2SiO5",
"formula_anonymous": "ABC2D5",
"energy": -557.73026562,
"energy_per_atom": -7.746253689166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -516.90626562,
"band_gap": 0.3445999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 39.9994602,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:45.694000Z",
"spacegroup": 68
},
{
"id": "mp-29783",
"created_at": "2022-09-04T14:47:38.784696Z",
"structure_string": "B40 H72\n1.0\n10.540694 0.000000 0.000000\n0.000000 10.540694 0.000000\n0.000000 0.000000 10.382752\nB H\n40 72\ndirect\n0.375164 0.821900 0.069997 B\n0.178100 0.375164 0.319997 B\n0.821900 0.624836 0.819997 B\n0.624836 0.178100 0.569997 B\n0.647421 0.336864 0.513911 B\n0.663136 0.647421 0.763911 B\n0.336864 0.352579 0.263911 B\n0.352579 0.663136 0.013911 B\n0.805613 0.298199 0.466165 B\n0.701801 0.805613 0.716165 B\n0.298199 0.194387 0.216165 B\n0.194387 0.701801 0.966165 B\n0.783416 0.139306 0.522044 B\n0.860694 0.783416 0.772044 B\n0.139306 0.216584 0.272044 B\n0.216584 0.860694 0.022044 B\n0.751104 0.266537 0.616283 B\n0.733463 0.751104 0.866283 B\n0.266537 0.248896 0.366283 B\n0.248896 0.733463 0.116283 B\n0.218622 0.723249 0.566927 B\n0.276751 0.218622 0.816927 B\n0.723249 0.781378 0.316927 B\n0.781378 0.276751 0.066927 B\n0.199351 0.885210 0.519609 B\n0.114790 0.199351 0.769609 B\n0.885210 0.800649 0.269609 B\n0.800649 0.114790 0.019609 B\n0.356936 0.885920 0.455995 B\n0.114080 0.356936 0.705995 B\n0.885920 0.643064 0.205995 B\n0.643064 0.114080 0.955995 B\n0.376223 0.724027 0.502798 B\n0.275973 0.376223 0.752798 B\n0.724027 0.623777 0.252798 B\n0.623777 0.275973 0.002798 B\n0.325641 0.836322 0.607944 B\n0.163678 0.325641 0.857944 B\n0.836322 0.674359 0.357944 B\n0.674359 0.163678 0.107944 B\n0.669731 0.094610 0.482226 H\n0.905390 0.669731 0.732226 H\n0.094610 0.330269 0.232226 H\n0.330269 0.905390 0.982226 H\n0.566591 0.244535 0.475751 H\n0.755465 0.566591 0.725751 H\n0.244535 0.433409 0.225751 H\n0.433409 0.755465 0.975751 H\n0.703746 0.335759 0.397064 H\n0.664241 0.703746 0.647064 H\n0.335759 0.296254 0.147064 H\n0.296254 0.664241 0.897064 H\n0.806282 0.185862 0.403136 H\n0.814138 0.806282 0.653136 H\n0.185862 0.193718 0.153136 H\n0.193718 0.814138 0.903136 H\n0.544488 0.125282 0.630215 H\n0.874718 0.544488 0.880215 H\n0.125282 0.455512 0.380215 H\n0.455512 0.874718 0.130215 H\n0.634167 0.129782 0.209479 H\n0.870218 0.634167 0.459479 H\n0.129782 0.365833 0.959479 H\n0.365833 0.870218 0.709479 H\n0.536888 0.348163 0.005942 H\n0.651837 0.536888 0.255942 H\n0.348163 0.463112 0.755942 H\n0.463112 0.651837 0.505942 H\n0.574158 0.034516 0.914709 H\n0.965484 0.574158 0.164709 H\n0.034516 0.425842 0.664709 H\n0.425842 0.965484 0.414709 H\n0.879238 0.035919 0.039076 H\n0.964081 0.879238 0.289076 H\n0.035919 0.120762 0.789076 H\n0.120762 0.964081 0.539076 H\n0.841241 0.348945 0.130856 H\n0.651055 0.841241 0.380856 H\n0.348945 0.158759 0.880856 H\n0.158759 0.651055 0.630856 H\n0.623748 0.220507 0.885794 H\n0.779493 0.623748 0.135794 H\n0.220507 0.376252 0.635794 H\n0.376252 0.779493 0.385794 H\n0.757257 0.098210 0.898530 H\n0.901790 0.757257 0.148530 H\n0.098210 0.242743 0.648530 H\n0.242743 0.901790 0.398530 H\n0.861973 0.221703 0.982736 H\n0.778297 0.861973 0.232736 H\n0.221703 0.138027 0.732736 H\n0.138027 0.778297 0.482736 H\n0.728032 0.343629 0.970139 H\n0.656371 0.728032 0.220139 H\n0.343629 0.271968 0.720139 H\n0.271968 0.656371 0.470139 H\n0.587895 0.432522 0.521956 H\n0.567478 0.587895 0.771956 H\n0.432522 0.412105 0.271956 H\n0.412105 0.567478 0.021956 H\n0.894388 0.357890 0.429781 H\n0.642110 0.894388 0.679781 H\n0.357890 0.105612 0.179781 H\n0.105612 0.642110 0.929781 H\n0.851756 0.050619 0.537723 H\n0.949381 0.851756 0.787723 H\n0.050619 0.148244 0.287723 H\n0.148244 0.949381 0.037723 H\n0.789824 0.297153 0.719413 H\n0.702847 0.789824 0.969413 H\n0.297153 0.210176 0.469413 H\n0.210176 0.702847 0.219413 H\n",
"nsites": 112,
"nelements": 2,
"elements": [
"B",
"H"
],
"chemical_system": "B-H",
"density": 0.7269417763217906,
"density_atomic": 0.09708835223749214,
"volume": 1153.5884317619461,
"volume_molar": 6.202742781409013,
"formula_full": "B40 H72",
"formula_reduced": "B5H9",
"formula_anonymous": "A5B9",
"energy": -529.8019496200001,
"energy_per_atom": -4.730374550178572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -516.91394962,
"band_gap": 5.9591,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:19.119000Z",
"spacegroup": 76
},
{
"id": "mp-1163946",
"created_at": "2022-09-04T14:40:56.810383Z",
"structure_string": "Al4 Co12 Si12 O48\n1.0\n-5.724006 5.724006 5.724006\n5.724006 -5.724006 5.724006\n5.724006 5.724006 -5.724006\nAl Co Si O\n4 12 12 48\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.885462 0.635462 0.250000 Co\n0.635462 0.250000 0.885462 Co\n0.864538 0.750000 0.614538 Co\n0.750000 0.614538 0.864538 Co\n0.250000 0.885462 0.635462 Co\n0.614538 0.864538 0.750000 Co\n0.114538 0.364538 0.750000 Co\n0.364538 0.750000 0.114538 Co\n0.135462 0.250000 0.385462 Co\n0.250000 0.385462 0.135462 Co\n0.750000 0.114538 0.364538 Co\n0.385462 0.135462 0.250000 Co\n0.124393 0.874393 0.250000 Si\n0.250000 0.124393 0.874393 Si\n0.750000 0.375607 0.625607 Si\n0.624393 0.374393 0.250000 Si\n0.625607 0.750000 0.375607 Si\n0.375607 0.625607 0.750000 Si\n0.125607 0.750000 0.875607 Si\n0.750000 0.875607 0.125607 Si\n0.874393 0.250000 0.124393 Si\n0.374393 0.250000 0.624393 Si\n0.250000 0.624393 0.374393 Si\n0.875607 0.125607 0.750000 Si\n0.463563 0.365807 0.268274 O\n0.304711 0.902244 0.036437 O\n0.597756 0.902467 0.134193 O\n0.597533 0.195289 0.231726 O\n0.121232 0.020826 0.205208 O\n0.195289 0.231726 0.597533 O\n0.184382 0.479174 0.600406 O\n0.231726 0.597533 0.195289 O\n0.378768 0.583977 0.899594 O\n0.916023 0.294792 0.315618 O\n0.294792 0.315618 0.916023 O\n0.205208 0.121232 0.020826 O\n0.479174 0.600406 0.184382 O\n0.899594 0.378768 0.583977 O\n0.020826 0.205208 0.121232 O\n0.600406 0.184382 0.479174 O\n0.583977 0.899594 0.378768 O\n0.036437 0.304711 0.902244 O\n0.902467 0.134193 0.597756 O\n0.621232 0.416023 0.100406 O\n0.365807 0.268274 0.463563 O\n0.268274 0.463563 0.365807 O\n0.902244 0.036437 0.304711 O\n0.315618 0.916023 0.294792 O\n0.536437 0.634193 0.731726 O\n0.695289 0.097756 0.963563 O\n0.402244 0.097533 0.865807 O\n0.402467 0.804711 0.768274 O\n0.878768 0.979174 0.794792 O\n0.804711 0.768274 0.402467 O\n0.815618 0.520826 0.399594 O\n0.768274 0.402467 0.804711 O\n0.684382 0.083977 0.705208 O\n0.097756 0.963563 0.695289 O\n0.731726 0.536437 0.634193 O\n0.634193 0.731726 0.536437 O\n0.865807 0.402244 0.097533 O\n0.097533 0.865807 0.402244 O\n0.963563 0.695289 0.097756 O\n0.416023 0.100406 0.621232 O\n0.399594 0.815618 0.520826 O\n0.979174 0.794792 0.878768 O\n0.100406 0.621232 0.416023 O\n0.520826 0.399594 0.815618 O\n0.794792 0.878768 0.979174 O\n0.705208 0.684382 0.083977 O\n0.083977 0.705208 0.684382 O\n0.134193 0.597756 0.902467 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Al",
"Co",
"Si",
"O"
],
"chemical_system": "Al-Co-O-Si",
"density": 4.250280765505345,
"density_atomic": 0.10131024368609268,
"volume": 750.1709327191448,
"volume_molar": 5.944256514335763,
"formula_full": "Al4 Co12 Si12 O48",
"formula_reduced": "AlCo3(SiO4)3",
"formula_anonymous": "AB3C3D12",
"energy": -569.5885005199999,
"energy_per_atom": -7.494585533157894,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -516.95650052,
"band_gap": 0.4352,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 47.9988723,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.273000Z",
"spacegroup": 206
}
]
}