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=-nsites&page=60",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=58",
"results": [
{
"id": "mp-1194839",
"created_at": "2022-09-04T14:41:17.906079Z",
"structure_string": "P24 Rh8 W16 O120\n1.0\n-0.001173 -0.000000 -9.629372\n0.000000 -13.017582 -0.000000\n-18.419193 6.508791 3.985111\nP Rh W O\n24 8 16 120\ndirect\n0.916267 0.422652 0.266323 P\n0.583733 0.156329 0.733677 P\n0.083733 0.577348 0.733677 P\n0.416267 0.843671 0.266323 P\n0.936625 0.908514 0.274176 P\n0.563375 0.634338 0.725824 P\n0.063375 0.091486 0.725824 P\n0.436625 0.365662 0.274176 P\n0.549741 0.140530 0.230116 P\n0.950259 0.910414 0.769884 P\n0.450259 0.859470 0.769884 P\n0.049741 0.089586 0.230116 P\n0.737084 0.934743 0.507953 P\n0.762916 0.426790 0.492047 P\n0.262916 0.065257 0.492047 P\n0.237084 0.573210 0.507953 P\n0.089383 0.581503 0.228747 P\n0.410617 0.352756 0.771253 P\n0.910617 0.418497 0.771253 P\n0.589383 0.647244 0.228747 P\n0.750000 0.928624 -0.000000 P\n0.250000 0.071376 -0.000000 P\n0.750000 0.431327 0.000000 P\n0.250000 0.568673 0.000000 P\n0.502666 0.257200 0.489827 Rh\n0.997334 0.767373 0.510173 Rh\n0.497334 0.742800 0.510173 Rh\n0.002666 0.232627 0.489827 Rh\n0.496801 0.245664 0.989045 Rh\n0.003199 0.256619 0.010955 Rh\n0.503199 0.754336 0.010955 Rh\n0.996801 0.743381 0.989045 Rh\n0.798529 0.195773 0.618633 W\n0.701471 0.577140 0.381367 W\n0.201471 0.804227 0.381367 W\n0.298529 0.422860 0.618633 W\n0.785276 0.187655 0.123546 W\n0.714724 0.064109 0.876454 W\n0.214724 0.812345 0.876454 W\n0.285276 0.935891 0.123546 W\n0.817331 0.685788 0.122947 W\n0.682669 0.562841 0.877053 W\n0.182669 0.314212 0.877053 W\n0.317331 0.437159 0.122947 W\n0.193437 0.323012 0.371781 W\n0.306563 0.951231 0.628219 W\n0.806563 0.676988 0.628219 W\n0.693437 0.048769 0.371781 W\n0.883452 0.900478 0.534773 O\n0.616548 0.365705 0.465227 O\n0.116548 0.099522 0.465227 O\n0.383452 0.634295 0.534773 O\n0.504263 0.255048 0.277821 O\n0.995737 0.977227 0.722179 O\n0.495737 0.744952 0.722179 O\n0.004263 0.022773 0.277821 O\n0.613809 0.356892 0.967899 O\n0.886191 0.388993 0.032101 O\n0.386191 0.643108 0.032101 O\n0.113809 0.611007 0.967899 O\n0.120135 0.654519 0.309029 O\n0.379865 0.345490 0.690971 O\n0.879865 0.345481 0.690971 O\n0.620135 0.654510 0.309029 O\n0.001727 0.473355 0.222488 O\n0.498273 0.250866 0.777512 O\n0.998273 0.526645 0.777512 O\n0.501727 0.749134 0.222488 O\n0.718839 0.043202 0.569965 O\n0.781161 0.473237 0.430035 O\n0.281161 0.956798 0.430035 O\n0.218839 0.526763 0.569965 O\n0.022329 0.380631 0.316261 O\n0.477671 0.064370 0.683739 O\n0.977671 0.619369 0.683739 O\n0.522329 0.935630 0.316261 O\n0.764690 0.471626 0.934903 O\n0.735310 0.536723 0.065097 O\n0.235310 0.528374 0.065097 O\n0.264690 0.463277 0.934903 O\n0.894751 0.835087 0.194391 O\n0.605249 0.640696 0.805609 O\n0.105249 0.164913 0.805609 O\n0.394751 0.359304 0.194391 O\n0.888536 0.879985 0.021133 O\n0.611464 0.858852 0.978867 O\n0.111464 0.120015 0.978867 O\n0.388536 0.141148 0.021133 O\n0.819176 0.330746 0.205980 O\n0.680824 0.124766 0.794020 O\n0.180824 0.669254 0.794020 O\n0.319176 0.875234 0.205980 O\n0.807089 0.931610 0.307888 O\n0.692911 0.623722 0.692112 O\n0.192911 0.068390 0.692112 O\n0.307089 0.376278 0.307888 O\n0.995239 0.631705 0.178591 O\n0.504761 0.453114 0.821409 O\n0.004761 0.368295 0.821409 O\n0.495239 0.546886 0.178591 O\n0.226949 0.542820 0.204716 O\n0.273051 0.338104 0.795284 O\n0.773051 0.457180 0.795284 O\n0.726949 0.661896 0.204716 O\n0.648453 0.099193 0.284691 O\n0.851547 0.814502 0.715309 O\n0.351547 0.900807 0.715309 O\n0.148453 0.185498 0.284691 O\n0.055166 0.861028 0.314754 O\n0.444834 0.546274 0.685246 O\n0.944834 0.138972 0.685246 O\n0.555166 0.453726 0.314754 O\n0.827845 0.508972 0.305810 O\n0.672155 0.203163 0.694190 O\n0.172155 0.491028 0.694190 O\n0.327845 0.796837 0.305810 O\n0.737128 0.966780 0.438508 O\n0.762872 0.528272 0.561492 O\n0.262872 0.033220 0.561492 O\n0.237128 0.471728 0.438508 O\n0.743068 0.034364 0.065225 O\n0.756932 0.969139 0.934775 O\n0.256932 0.965636 0.934775 O\n0.243068 0.030861 0.065225 O\n0.626540 0.158955 0.175526 O\n0.873460 0.983428 0.824474 O\n0.373460 0.841045 0.824474 O\n0.126540 0.016572 0.175526 O\n0.608996 0.854628 0.486494 O\n0.891004 0.368134 0.513506 O\n0.391004 0.145372 0.513506 O\n0.108996 0.631866 0.486494 O\n0.412583 0.068236 0.197055 O\n0.087417 0.871181 0.802945 O\n0.587417 0.931764 0.802945 O\n0.912583 0.128819 0.197055 O\n0.657840 0.248937 0.568793 O\n0.842160 0.680144 0.431207 O\n0.342160 0.751063 0.431207 O\n0.157840 0.319856 0.568793 O\n0.924331 0.695636 0.060900 O\n0.575669 0.634736 0.939100 O\n0.075669 0.304364 0.939100 O\n0.424331 0.365264 0.060900 O\n0.926305 0.189007 0.562928 O\n0.573695 0.626079 0.437072 O\n0.073695 0.810993 0.437072 O\n0.426305 0.373921 0.562928 O\n0.350450 0.271156 0.410998 O\n0.149550 0.860159 0.589002 O\n0.649550 0.728844 0.589002 O\n0.850450 0.139841 0.410998 O\n0.074339 0.283894 0.419354 O\n0.425661 0.864540 0.580646 O\n0.925661 0.716106 0.580646 O\n0.574339 0.135460 0.419354 O\n0.934784 0.209951 0.086439 O\n0.565216 0.123511 0.913561 O\n0.065216 0.790049 0.913561 O\n0.434784 0.876489 0.086439 O\n0.660382 0.743247 0.089005 O\n0.839618 0.654243 0.910995 O\n0.339618 0.256753 0.910995 O\n0.160382 0.345757 0.089005 O\n0.653597 0.235464 0.065627 O\n0.846403 0.169838 0.934373 O\n0.346403 0.764536 0.934373 O\n0.153597 0.830162 0.065627 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"P",
"Rh",
"W",
"O"
],
"chemical_system": "O-P-Rh-W",
"density": 4.622888702867339,
"density_atomic": 0.07276104882983914,
"volume": 2308.9276845484887,
"volume_molar": 8.276599714888023,
"formula_full": "P24 Rh8 W16 O120",
"formula_reduced": "P3RhW2O15",
"formula_anonymous": "AB2C3D15",
"energy": -1373.2500472799998,
"energy_per_atom": -8.174107424285713,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1219.80204728,
"band_gap": 1.5049,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009442,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:14.909000Z",
"spacegroup": 15
},
{
"id": "mp-707368",
"created_at": "2022-09-04T14:42:45.540868Z",
"structure_string": "K8 P16 H64 S8 N56 O16\n1.0\n9.922592 0.000000 0.000000\n0.000000 13.376570 0.000000\n0.000000 0.000000 13.893454\nK P H S N O\n8 16 64 8 56 16\ndirect\n0.590623 0.127270 0.393483 K\n0.090623 0.372730 0.606517 K\n0.409377 0.627270 0.106517 K\n0.909377 0.872730 0.893483 K\n0.409377 0.872730 0.606517 K\n0.909377 0.627270 0.393483 K\n0.590623 0.372730 0.893483 K\n0.090623 0.127270 0.106517 K\n0.219561 0.266211 0.345522 P\n0.719561 0.233789 0.654478 P\n0.780439 0.766211 0.154478 P\n0.280439 0.733789 0.845522 P\n0.780439 0.733789 0.654478 P\n0.280439 0.766211 0.345522 P\n0.219561 0.233789 0.845522 P\n0.719561 0.266211 0.154478 P\n0.053432 0.094327 0.365327 P\n0.553432 0.405673 0.634673 P\n0.946568 0.594327 0.134673 P\n0.446568 0.905673 0.865327 P\n0.946568 0.905673 0.634673 P\n0.446568 0.594327 0.365327 P\n0.053432 0.405673 0.865327 P\n0.553432 0.094327 0.134673 P\n0.046684 0.373718 0.396104 H\n0.546684 0.126282 0.603896 H\n0.953316 0.873718 0.103896 H\n0.453316 0.626282 0.896104 H\n0.953316 0.626282 0.603896 H\n0.453316 0.873718 0.396104 H\n0.046684 0.126282 0.896104 H\n0.546684 0.373718 0.103896 H\n0.201353 0.434565 0.394829 H\n0.701353 0.065435 0.605171 H\n0.798647 0.934565 0.105171 H\n0.298647 0.565435 0.894829 H\n0.798647 0.565435 0.605171 H\n0.298647 0.934565 0.394829 H\n0.201353 0.065435 0.894829 H\n0.701353 0.434565 0.105171 H\n0.406623 0.258377 0.246551 H\n0.906623 0.241623 0.753449 H\n0.593377 0.758377 0.253449 H\n0.093377 0.741623 0.746551 H\n0.593377 0.741623 0.753449 H\n0.093377 0.758377 0.246551 H\n0.406623 0.241623 0.746551 H\n0.906623 0.258377 0.253449 H\n0.279104 0.323158 0.196857 H\n0.779104 0.176842 0.803143 H\n0.720896 0.823158 0.303143 H\n0.220896 0.676842 0.696857 H\n0.720896 0.676842 0.803143 H\n0.220896 0.823158 0.196857 H\n0.279104 0.176842 0.696857 H\n0.779104 0.323158 0.303143 H\n0.879306 0.057436 0.463965 H\n0.379306 0.442564 0.536035 H\n0.120694 0.557436 0.036035 H\n0.620694 0.942564 0.963965 H\n0.120694 0.942564 0.536035 H\n0.620694 0.557436 0.463965 H\n0.879306 0.442564 0.963965 H\n0.379306 0.057436 0.036035 H\n0.899730 0.180784 0.456038 H\n0.399730 0.319216 0.543962 H\n0.100270 0.680784 0.043962 H\n0.600270 0.819216 0.956038 H\n0.100270 0.819216 0.543962 H\n0.600270 0.680784 0.456038 H\n0.899730 0.319216 0.956038 H\n0.399730 0.180784 0.043962 H\n0.080189 0.942494 0.284682 H\n0.580189 0.557506 0.715318 H\n0.919811 0.442494 0.215318 H\n0.419811 0.057506 0.784682 H\n0.919811 0.057506 0.715318 H\n0.419811 0.442494 0.284682 H\n0.080189 0.557506 0.784682 H\n0.580189 0.942494 0.215318 H\n0.919433 0.983184 0.285404 H\n0.419433 0.516816 0.714596 H\n0.080567 0.483184 0.214596 H\n0.580567 0.016816 0.785404 H\n0.080567 0.016816 0.714596 H\n0.580567 0.483184 0.285404 H\n0.919433 0.516816 0.785404 H\n0.419433 0.983184 0.214596 H\n0.261874 0.129168 0.493713 S\n0.761874 0.370832 0.506287 S\n0.738126 0.629168 0.006287 S\n0.238126 0.870832 0.993713 S\n0.738126 0.870832 0.506287 S\n0.238126 0.629168 0.493713 S\n0.261874 0.370832 0.993713 S\n0.761874 0.129168 0.006287 S\n0.320933 0.212309 0.422732 N\n0.820933 0.287691 0.577268 N\n0.679067 0.712309 0.077268 N\n0.179067 0.787691 0.922732 N\n0.679067 0.787691 0.577268 N\n0.179067 0.712309 0.422732 N\n0.320933 0.287691 0.922732 N\n0.820933 0.212309 0.077268 N\n0.171802 0.049816 0.435474 N\n0.671802 0.450184 0.564526 N\n0.828198 0.549816 0.064526 N\n0.328198 0.950184 0.935474 N\n0.828198 0.950184 0.564526 N\n0.328198 0.549816 0.435474 N\n0.171802 0.450184 0.935474 N\n0.671802 0.049816 0.064526 N\n0.096951 0.195249 0.310359 N\n0.596951 0.304751 0.689641 N\n0.903049 0.695249 0.189641 N\n0.403049 0.804751 0.810359 N\n0.903049 0.804751 0.689641 N\n0.403049 0.695249 0.310359 N\n0.096951 0.304751 0.810359 N\n0.596951 0.195249 0.189641 N\n0.146454 0.371836 0.378281 N\n0.646454 0.128164 0.621719 N\n0.853546 0.871836 0.121719 N\n0.353546 0.628164 0.878281 N\n0.853546 0.628164 0.621719 N\n0.353546 0.871836 0.378281 N\n0.146454 0.128164 0.878281 N\n0.646454 0.371836 0.121719 N\n0.325701 0.303920 0.260561 N\n0.825701 0.196080 0.739439 N\n0.674299 0.803920 0.239439 N\n0.174299 0.696080 0.760561 N\n0.674299 0.696080 0.739439 N\n0.174299 0.803920 0.260561 N\n0.325701 0.196080 0.760561 N\n0.825701 0.303920 0.239439 N\n0.904408 0.115172 0.417726 N\n0.404408 0.384828 0.582274 N\n0.095592 0.615172 0.082274 N\n0.595592 0.884828 0.917726 N\n0.095592 0.884828 0.582274 N\n0.595592 0.615172 0.417726 N\n0.904408 0.384828 0.917726 N\n0.404408 0.115172 0.082274 N\n0.018171 0.004144 0.287823 N\n0.518171 0.495856 0.712177 N\n0.981829 0.504144 0.212177 N\n0.481829 0.995856 0.787823 N\n0.981829 0.995856 0.712177 N\n0.481829 0.504144 0.287823 N\n0.018171 0.495856 0.787823 N\n0.518171 0.004144 0.212177 N\n0.377091 0.072036 0.532082 O\n0.877091 0.427964 0.467918 O\n0.622909 0.572036 0.967918 O\n0.122909 0.927964 0.032082 O\n0.622909 0.927964 0.467918 O\n0.122909 0.572036 0.532082 O\n0.377091 0.427964 0.032082 O\n0.877091 0.072036 0.967918 O\n0.181553 0.176946 0.570878 O\n0.681553 0.323054 0.429122 O\n0.818447 0.676946 0.929122 O\n0.318447 0.823054 0.070878 O\n0.818447 0.823054 0.429122 O\n0.318447 0.676946 0.570878 O\n0.181553 0.323054 0.070878 O\n0.681553 0.176946 0.929122 O\n",
"nsites": 168,
"nelements": 6,
"elements": [
"K",
"P",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-K-N-O-P-S",
"density": 1.95380284743289,
"density_atomic": 0.09110226054697904,
"volume": 1844.0815737318267,
"volume_molar": 6.610308815437726,
"formula_full": "K8 P16 H64 S8 N56 O16",
"formula_reduced": "KP2H8SN7O2",
"formula_anonymous": "ABC2D2E7F8",
"energy": -1014.99546475,
"energy_per_atom": -6.041639671130953,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -983.78746475,
"band_gap": 4.5052,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.534000Z",
"spacegroup": 61
},
{
"id": "mp-680434",
"created_at": "2022-09-04T14:47:19.717755Z",
"structure_string": "Na26 Cd141\n1.0\n10.851371 -18.795126 0.000000\n10.851371 18.795126 0.000000\n0.000000 0.000000 9.806433\nNa Cd\n26 141\ndirect\n0.241638 0.758362 0.000000 Na\n0.758362 0.241638 0.000000 Na\n0.516724 0.758362 0.000000 Na\n0.723582 0.723582 0.691450 Na\n0.575600 0.151199 0.500000 Na\n0.241638 0.483276 0.000000 Na\n0.000000 0.000000 0.823708 Na\n0.000000 0.723582 0.691450 Na\n0.424400 0.848801 0.500000 Na\n0.000000 0.000000 0.176292 Na\n0.848801 0.424400 0.500000 Na\n0.723582 0.000000 0.691450 Na\n0.575600 0.424400 0.500000 Na\n0.424400 0.575600 0.500000 Na\n0.723582 0.723582 0.308550 Na\n0.000000 0.723582 0.308550 Na\n0.758362 0.516724 0.000000 Na\n0.000000 0.276418 0.691450 Na\n0.000000 0.276418 0.308550 Na\n0.483276 0.241638 0.000000 Na\n0.276418 0.000000 0.691450 Na\n0.276418 0.000000 0.308550 Na\n0.723582 0.000000 0.308550 Na\n0.151199 0.575600 0.500000 Na\n0.276418 0.276418 0.308550 Na\n0.276418 0.276418 0.691450 Na\n0.357718 0.178859 0.243085 Cd\n0.811230 0.905615 0.238369 Cd\n0.188770 0.094385 0.238369 Cd\n0.178859 0.357718 0.756915 Cd\n0.591852 0.720994 0.500000 Cd\n0.420428 0.000000 0.500000 Cd\n0.821141 0.642282 0.756915 Cd\n0.150329 0.150329 0.000000 Cd\n0.454449 0.110888 0.224029 Cd\n0.178859 0.821141 0.756915 Cd\n0.110888 0.656439 0.224029 Cd\n0.591852 0.870857 0.500000 Cd\n0.545551 0.889112 0.224029 Cd\n0.083440 0.766779 0.000000 Cd\n0.233221 0.916560 0.000000 Cd\n0.446247 0.553753 0.000000 Cd\n0.094385 0.905615 0.238369 Cd\n0.656439 0.545551 0.224029 Cd\n0.821141 0.642282 0.243085 Cd\n0.889112 0.545551 0.224029 Cd\n0.138265 0.138265 0.500000 Cd\n0.579572 0.579572 0.500000 Cd\n0.110888 0.454449 0.775971 Cd\n0.761606 0.380803 0.161258 Cd\n0.476292 0.738146 0.654670 Cd\n0.107506 0.553753 0.000000 Cd\n0.129143 0.408148 0.500000 Cd\n0.150329 0.000000 0.000000 Cd\n0.642282 0.821141 0.756915 Cd\n0.094385 0.188770 0.238369 Cd\n0.606640 0.000000 0.000000 Cd\n0.343561 0.454449 0.224029 Cd\n0.000000 0.579572 0.500000 Cd\n0.454449 0.343561 0.224029 Cd\n0.000000 0.500000 0.246198 Cd\n0.136498 0.272996 0.500000 Cd\n0.000000 0.861735 0.500000 Cd\n0.138265 0.000000 0.500000 Cd\n0.333333 0.666667 0.500000 Cd\n0.863502 0.727004 0.500000 Cd\n0.279006 0.870857 0.500000 Cd\n0.861735 0.861735 0.500000 Cd\n0.870857 0.279006 0.500000 Cd\n0.870857 0.591852 0.500000 Cd\n0.083440 0.316660 0.000000 Cd\n0.849671 0.000000 0.000000 Cd\n0.380803 0.761606 0.838742 Cd\n0.905615 0.811230 0.761631 Cd\n0.233221 0.316660 0.000000 Cd\n0.136498 0.863502 0.500000 Cd\n0.000000 0.420428 0.500000 Cd\n0.553753 0.107506 0.000000 Cd\n0.738146 0.476292 0.654670 Cd\n0.343561 0.889112 0.224029 Cd\n0.683340 0.916560 0.000000 Cd\n0.261854 0.523708 0.654670 Cd\n0.811230 0.905615 0.761631 Cd\n0.821141 0.178859 0.756915 Cd\n0.408148 0.279006 0.500000 Cd\n0.892494 0.446247 0.000000 Cd\n0.094385 0.188770 0.761631 Cd\n0.738146 0.476292 0.345330 Cd\n0.738146 0.261854 0.654670 Cd\n0.000000 0.606640 0.000000 Cd\n0.863502 0.136498 0.500000 Cd\n0.000000 0.138265 0.500000 Cd\n0.905615 0.094385 0.238369 Cd\n0.446247 0.892494 0.000000 Cd\n0.545551 0.656439 0.224029 Cd\n0.656439 0.545551 0.775971 Cd\n0.261854 0.523708 0.345330 Cd\n0.178859 0.357718 0.243085 Cd\n0.238394 0.619197 0.838742 Cd\n0.454449 0.343561 0.775971 Cd\n0.545551 0.889112 0.775971 Cd\n0.000000 0.849671 0.000000 Cd\n0.188770 0.094385 0.761631 Cd\n0.420428 0.420428 0.500000 Cd\n0.000000 0.393360 0.000000 Cd\n0.000000 0.500000 0.753802 Cd\n0.619197 0.380803 0.161258 Cd\n0.000000 0.150329 0.000000 Cd\n0.110888 0.454449 0.224029 Cd\n0.523708 0.261854 0.345330 Cd\n0.408148 0.129143 0.500000 Cd\n0.889112 0.545551 0.775971 Cd\n0.316660 0.233221 0.000000 Cd\n0.500000 0.000000 0.753802 Cd\n0.129143 0.720994 0.500000 Cd\n0.727004 0.863502 0.500000 Cd\n0.380803 0.619197 0.161258 Cd\n0.720994 0.591852 0.500000 Cd\n0.393360 0.000000 0.000000 Cd\n0.916560 0.233221 0.000000 Cd\n0.766779 0.083440 0.000000 Cd\n0.357718 0.178859 0.756915 Cd\n0.849671 0.849671 0.000000 Cd\n0.272996 0.136498 0.500000 Cd\n0.500000 0.500000 0.246198 Cd\n0.500000 0.500000 0.753802 Cd\n0.821141 0.178859 0.243085 Cd\n0.523708 0.261854 0.654670 Cd\n0.666667 0.333333 0.500000 Cd\n0.178859 0.821141 0.243085 Cd\n0.619197 0.238394 0.161258 Cd\n0.343561 0.454449 0.775971 Cd\n0.619197 0.380803 0.838742 Cd\n0.861735 0.000000 0.500000 Cd\n0.380803 0.619197 0.838742 Cd\n0.545551 0.656439 0.775971 Cd\n0.656439 0.110888 0.775971 Cd\n0.761606 0.380803 0.838742 Cd\n0.738146 0.261854 0.345330 Cd\n0.261854 0.738146 0.345330 Cd\n0.393360 0.393360 0.000000 Cd\n0.656439 0.110888 0.224029 Cd\n0.238394 0.619197 0.161258 Cd\n0.889112 0.343561 0.775971 Cd\n0.553753 0.446247 0.000000 Cd\n0.316660 0.083440 0.000000 Cd\n0.905615 0.094385 0.761631 Cd\n0.476292 0.738146 0.345330 Cd\n0.343561 0.889112 0.775971 Cd\n0.619197 0.238394 0.838742 Cd\n0.720994 0.129143 0.500000 Cd\n0.454449 0.110888 0.775971 Cd\n0.916560 0.683340 0.000000 Cd\n0.889112 0.343561 0.224029 Cd\n0.094385 0.905615 0.761631 Cd\n0.000000 0.000000 0.500000 Cd\n0.279006 0.408148 0.500000 Cd\n0.905615 0.811230 0.238369 Cd\n0.579572 0.000000 0.500000 Cd\n0.261854 0.738146 0.654670 Cd\n0.766779 0.683340 0.000000 Cd\n0.500000 0.000000 0.246198 Cd\n0.683340 0.766779 0.000000 Cd\n0.606640 0.606640 0.000000 Cd\n0.380803 0.761606 0.161258 Cd\n0.110888 0.656439 0.775971 Cd\n0.642282 0.821141 0.243085 Cd\n",
"nsites": 167,
"nelements": 2,
"elements": [
"Na",
"Cd"
],
"chemical_system": "Cd-Na",
"density": 6.827834141102784,
"density_atomic": 0.04174894992948211,
"volume": 4000.1006080890334,
"volume_molar": 14.424652045553145,
"formula_full": "Na26 Cd141",
"formula_reduced": "Na26Cd141",
"formula_anonymous": "A26B141",
"energy": -176.73890609,
"energy_per_atom": -1.0583168029341317,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.73890609,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0172326,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:07.081000Z",
"spacegroup": 191
},
{
"id": "mp-1198567",
"created_at": "2022-09-04T14:46:15.504823Z",
"structure_string": "Sr25 Ti39 O103\n1.0\n-5.640651 0.024784 0.000000\n0.000000 0.000000 -19.603594\n0.133172 -30.066019 0.000000\nSr Ti O\n25 39 103\ndirect\n0.505055 -0.000000 0.189972 Sr\n0.494945 -0.000000 0.810028 Sr\n0.509582 0.795364 0.188742 Sr\n0.509582 0.204636 0.188742 Sr\n0.490418 0.204636 0.811258 Sr\n0.490418 0.795364 0.811258 Sr\n0.493309 0.597380 0.194328 Sr\n0.493309 0.402620 0.194328 Sr\n0.506691 0.402620 0.805672 Sr\n0.506691 0.597380 0.805672 Sr\n0.000915 -0.000000 0.094460 Sr\n0.999085 -0.000000 0.905540 Sr\n0.002281 0.803389 0.091830 Sr\n0.002281 0.196611 0.091830 Sr\n0.997719 0.196611 0.908170 Sr\n0.997719 0.803389 0.908170 Sr\n-0.000137 0.600908 0.089223 Sr\n-0.000137 0.399092 0.089223 Sr\n0.000137 0.399092 0.910777 Sr\n0.000137 0.600908 0.910777 Sr\n0.500000 -0.000000 -0.000000 Sr\n0.500000 0.802603 -0.000000 Sr\n0.500000 0.197397 -0.000000 Sr\n0.500000 0.600698 -0.000000 Sr\n0.500000 0.399302 -0.000000 Sr\n0.345945 0.912406 0.288736 Ti\n0.345945 0.087594 0.288736 Ti\n0.654055 0.087594 0.711264 Ti\n0.654055 0.912406 0.711264 Ti\n0.846912 0.844201 0.295066 Ti\n0.846912 0.155799 0.295066 Ti\n0.153088 0.155799 0.704934 Ti\n0.153088 0.844201 0.704934 Ti\n0.976579 0.676816 0.272133 Ti\n0.976579 0.323184 0.272133 Ti\n0.023421 0.323184 0.727867 Ti\n0.023421 0.676816 0.727867 Ti\n0.983086 0.500000 0.271406 Ti\n0.016914 0.500000 0.728594 Ti\n0.004787 0.898121 0.187189 Ti\n0.004787 0.101879 0.187189 Ti\n0.995213 0.101879 0.812811 Ti\n0.995213 0.898121 0.812811 Ti\n0.015784 0.698621 0.178861 Ti\n0.015784 0.301379 0.178861 Ti\n0.984216 0.301379 0.821139 Ti\n0.984216 0.698621 0.821139 Ti\n0.011366 0.500000 0.177020 Ti\n0.988634 0.500000 0.822979 Ti\n0.499536 0.900399 0.094312 Ti\n0.499536 0.099601 0.094312 Ti\n0.500463 0.099601 0.905688 Ti\n0.500463 0.900399 0.905688 Ti\n0.503568 0.699008 0.092020 Ti\n0.503568 0.300992 0.092020 Ti\n0.496432 0.300992 0.907980 Ti\n0.496432 0.699008 0.907980 Ti\n0.504221 0.500000 0.091523 Ti\n0.495779 0.500000 0.908477 Ti\n-0.000000 0.900936 -0.000000 Ti\n-0.000000 0.099064 -0.000000 Ti\n-0.000000 0.702322 -0.000000 Ti\n-0.000000 0.297678 -0.000000 Ti\n-0.000000 0.500000 -0.000000 Ti\n0.462086 -0.000000 0.282700 O\n0.537914 -0.000000 0.717300 O\n0.065913 0.904806 0.317417 O\n0.065913 0.095194 0.317417 O\n0.934087 0.095194 0.682583 O\n0.934087 0.904806 0.682583 O\n0.553109 0.855974 0.318280 O\n0.553109 0.144026 0.318280 O\n0.446891 0.144026 0.681720 O\n0.446891 0.855974 0.681720 O\n0.945983 0.756083 0.304728 O\n0.945983 0.243917 0.304728 O\n0.054017 0.243917 0.695272 O\n0.054017 0.756083 0.695272 O\n0.965089 0.588119 0.295713 O\n0.965089 0.411881 0.295713 O\n0.034911 0.411881 0.704287 O\n0.034911 0.588119 0.704287 O\n0.286096 0.889876 0.230781 O\n0.286096 0.110124 0.230781 O\n0.713904 0.110124 0.769219 O\n0.713904 0.889876 0.769219 O\n0.791895 0.872525 0.237374 O\n0.791895 0.127475 0.237374 O\n0.208105 0.127475 0.762626 O\n0.208105 0.872525 0.762626 O\n0.225349 0.687987 0.235194 O\n0.225349 0.312013 0.235194 O\n0.774651 0.312013 0.764806 O\n0.774651 0.687987 0.764806 O\n0.761217 0.690377 0.226516 O\n0.761217 0.309623 0.226516 O\n0.238783 0.309623 0.773484 O\n0.238783 0.690377 0.773484 O\n0.230718 0.500000 0.233708 O\n0.769282 0.500000 0.766292 O\n0.763831 0.500000 0.226027 O\n0.236169 0.500000 0.773973 O\n0.992291 -0.000000 0.192876 O\n0.007709 -0.000000 0.807124 O\n0.029499 0.796811 0.178154 O\n0.029499 0.203189 0.178154 O\n0.970501 0.203189 0.821846 O\n0.970501 0.796811 0.821846 O\n0.014707 0.597921 0.174825 O\n0.014707 0.402079 0.174825 O\n0.985293 0.402079 0.825175 O\n0.985293 0.597921 0.825175 O\n0.245513 0.906835 0.139775 O\n0.245513 0.093165 0.139775 O\n0.754487 0.093165 0.860225 O\n0.754487 0.906835 0.860225 O\n0.744500 0.901397 0.145099 O\n0.744500 0.098603 0.145099 O\n0.255500 0.098603 0.854901 O\n0.255500 0.901397 0.854901 O\n0.307379 0.695785 0.144631 O\n0.307379 0.304215 0.144631 O\n0.692621 0.304215 0.855369 O\n0.692621 0.695785 0.855369 O\n0.790470 0.701240 0.131375 O\n0.790470 0.298760 0.131375 O\n0.209530 0.298760 0.868625 O\n0.209530 0.701240 0.868625 O\n0.308896 0.500000 0.143404 O\n0.691104 0.500000 0.856596 O\n0.788836 0.500000 0.129554 O\n0.211164 0.500000 0.870446 O\n0.515291 -0.000000 0.092799 O\n0.484709 -0.000000 0.907201 O\n0.498650 0.802143 0.095270 O\n0.498650 0.197857 0.095270 O\n0.501350 0.197857 0.904730 O\n0.501350 0.802143 0.904730 O\n0.507874 0.600804 0.088343 O\n0.507874 0.399196 0.088343 O\n0.492126 0.399196 0.911657 O\n0.492126 0.600804 0.911657 O\n0.259574 0.901268 0.045755 O\n0.259574 0.098732 0.045755 O\n0.740426 0.098732 0.954245 O\n0.740426 0.901268 0.954245 O\n0.760769 0.899766 0.048800 O\n0.760769 0.100234 0.048800 O\n0.239231 0.100234 0.951200 O\n0.239231 0.899766 0.951200 O\n0.226491 0.703333 0.051418 O\n0.226491 0.296667 0.051418 O\n0.773509 0.296667 0.948582 O\n0.773509 0.703333 0.948582 O\n0.726541 0.703803 0.040878 O\n0.726541 0.296197 0.040878 O\n0.273459 0.296197 0.959122 O\n0.273459 0.703803 0.959122 O\n0.226906 0.500000 0.050645 O\n0.773094 0.500000 0.949355 O\n0.730037 0.500000 0.040233 O\n0.269963 0.500000 0.959767 O\n-0.000000 -0.000000 -0.000000 O\n-0.000000 0.802038 -0.000000 O\n-0.000000 0.197962 -0.000000 O\n-0.000000 0.601975 -0.000000 O\n-0.000000 0.398025 -0.000000 O\n",
"nsites": 167,
"nelements": 3,
"elements": [
"Sr",
"Ti",
"O"
],
"chemical_system": "O-Sr-Ti",
"density": 2.849649615977124,
"density_atomic": 0.05023241597800492,
"volume": 3324.546445727867,
"volume_molar": 11.988554885826899,
"formula_full": "Sr25 Ti39 O103",
"formula_reduced": "Sr25Ti39O103",
"formula_anonymous": "A25B39C103",
"energy": -1443.98467756,
"energy_per_atom": -8.646614835688622,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1373.22367756,
"band_gap": 1.9422,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005795,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.173000Z",
"spacegroup": 10
},
{
"id": "mp-1200272",
"created_at": "2022-09-04T14:39:29.262159Z",
"structure_string": "Li2 Yb2 Si12 H108 C36 N6\n1.0\n9.345849 0.000000 0.000000\n-2.621926 12.000159 0.000000\n-1.672024 -2.335899 16.922864\nLi Yb Si H C N\n2 2 12 108 36 6\ndirect\n0.324576 0.351921 0.292760 Li\n0.675424 0.648079 0.707240 Li\n0.265065 0.110947 0.251221 Yb\n0.734935 0.889053 0.748779 Yb\n0.351204 0.859769 0.174817 Si\n0.648796 0.140231 0.825183 Si\n0.081711 0.834934 0.260553 Si\n0.918289 0.165066 0.739447 Si\n0.525904 0.361352 0.185981 Si\n0.474096 0.638648 0.814019 Si\n0.217267 0.254126 0.106570 Si\n0.782733 0.745874 0.893430 Si\n0.361335 0.201152 0.439555 Si\n0.638665 0.798848 0.560445 Si\n0.115336 0.310633 0.395679 Si\n0.884664 0.689367 0.604321 Si\n0.233716 0.834192 0.033314 H\n0.766284 0.165808 0.966686 H\n0.371992 0.756145 0.044849 H\n0.628008 0.243855 0.955151 H\n0.194447 0.704292 0.072011 H\n0.805553 0.295708 0.927989 H\n0.361927 0.680624 0.233291 H\n0.638073 0.319376 0.766709 H\n0.527731 0.735222 0.194944 H\n0.472269 0.264778 0.805056 H\n0.493832 0.797067 0.287781 H\n0.506168 0.202933 0.712219 H\n0.468807 0.046123 0.133763 H\n0.531193 0.953877 0.866237 H\n0.572424 0.019057 0.219484 H\n0.427576 0.980943 0.780516 H\n0.585716 0.951041 0.125054 H\n0.414284 0.048959 0.874946 H\n0.031565 0.632797 0.194691 H\n0.968435 0.367203 0.805309 H\n0.869187 0.670977 0.221709 H\n0.130813 0.329023 0.778291 H\n0.940419 0.712690 0.134978 H\n0.059581 0.287310 0.865022 H\n0.213431 0.854186 0.398847 H\n0.786569 0.145814 0.601153 H\n0.040634 0.756087 0.387221 H\n0.959366 0.243913 0.612779 H\n0.194377 0.716378 0.349280 H\n0.805623 0.283622 0.650720 H\n0.993546 0.998277 0.326772 H\n0.006454 0.001723 0.673228 H\n0.902970 0.955122 0.228315 H\n0.097030 0.044878 0.771685 H\n0.848431 0.877185 0.305304 H\n0.151569 0.122815 0.694696 H\n0.669214 0.233989 0.120586 H\n0.330786 0.766011 0.879414 H\n0.786113 0.347219 0.185759 H\n0.213887 0.652781 0.814241 H\n0.685616 0.229379 0.223921 H\n0.314384 0.770621 0.776079 H\n0.568340 0.410407 0.336996 H\n0.431660 0.589593 0.663004 H\n0.690360 0.502840 0.290031 H\n0.309640 0.497160 0.709969 H\n0.509944 0.521562 0.292300 H\n0.490056 0.478438 0.707700 H\n0.528481 0.415101 0.048093 H\n0.471519 0.584899 0.951907 H\n0.470514 0.517803 0.111036 H\n0.529486 0.482197 0.888964 H\n0.658732 0.511534 0.118287 H\n0.341268 0.488466 0.881713 H\n0.215837 0.436303 0.052034 H\n0.784163 0.563697 0.947966 H\n0.035962 0.351323 0.045667 H\n0.964038 0.648677 0.954333 H\n0.121047 0.432133 0.136539 H\n0.878953 0.567867 0.863461 H\n0.356368 0.248807 0.987733 H\n0.643632 0.751193 0.012267 H\n0.303256 0.112566 0.015642 H\n0.696744 0.887434 0.984358 H\n0.170825 0.172631 0.964959 H\n0.829175 0.827369 0.035041 H\n0.072092 0.059214 0.127330 H\n0.927908 0.940786 0.872670 H\n0.016128 0.168490 0.187680 H\n0.983872 0.831510 0.812320 H\n0.958582 0.139859 0.085930 H\n0.041418 0.860141 0.914070 H\n0.456870 0.388799 0.526943 H\n0.543130 0.611201 0.473057 H\n0.548666 0.285138 0.555945 H\n0.451334 0.714862 0.444055 H\n0.597270 0.352535 0.473546 H\n0.402730 0.647465 0.526454 H\n0.538181 0.152612 0.344691 H\n0.461819 0.847388 0.655309 H\n0.554978 0.090916 0.431218 H\n0.445022 0.909084 0.568782 H\n0.407836 0.027080 0.357220 H\n0.592164 0.972920 0.642780 H\n0.194409 0.159718 0.545428 H\n0.805591 0.840282 0.454572 H\n0.178103 0.038393 0.476060 H\n0.821897 0.961607 0.523940 H\n0.335247 0.084203 0.548598 H\n0.664753 0.915797 0.451402 H\n0.078105 0.389358 0.265633 H\n0.921895 0.610642 0.734367 H\n0.017973 0.465565 0.344113 H\n0.982027 0.534435 0.655887 H\n0.207100 0.491176 0.336301 H\n0.792900 0.508824 0.663699 H\n0.887188 0.171727 0.326174 H\n0.112812 0.828273 0.673826 H\n0.913381 0.158068 0.428081 H\n0.086619 0.841932 0.571919 H\n0.844546 0.272225 0.397731 H\n0.155454 0.727775 0.602269 H\n0.240812 0.465874 0.506541 H\n0.759188 0.534126 0.493459 H\n0.049912 0.417673 0.512252 H\n0.950088 0.582327 0.487748 H\n0.175775 0.339665 0.545893 H\n0.824225 0.660335 0.454107 H\n0.280115 0.781256 0.071987 C\n0.719885 0.218744 0.928013 C\n0.441347 0.758869 0.227819 C\n0.558653 0.241131 0.772181 C\n0.508001 0.979864 0.162150 C\n0.491999 0.020136 0.837850 C\n0.971974 0.700944 0.196530 C\n0.028026 0.299056 0.803470 C\n0.137980 0.786017 0.357769 C\n0.862020 0.213983 0.642231 C\n0.944796 0.924512 0.281999 C\n0.055204 0.075488 0.718001 C\n0.680076 0.285354 0.178531 C\n0.319924 0.714646 0.821469 C\n0.574668 0.456545 0.285245 C\n0.425332 0.543455 0.714755 C\n0.545125 0.460016 0.108692 C\n0.454875 0.539984 0.891308 C\n0.141868 0.380321 0.084068 C\n0.858132 0.619679 0.915932 C\n0.267508 0.191406 0.010315 C\n0.732492 0.808594 0.989685 C\n0.054261 0.145645 0.130479 C\n0.945739 0.854355 0.869521 C\n0.503216 0.318300 0.504332 C\n0.496784 0.681700 0.495668 C\n0.472744 0.109692 0.387123 C\n0.527256 0.890308 0.612877 C\n0.256984 0.113319 0.508350 C\n0.743016 0.886681 0.491650 C\n0.105868 0.423307 0.328891 C\n0.894132 0.576693 0.671109 C\n0.922996 0.219322 0.385705 C\n0.077004 0.780678 0.614295 C\n0.150476 0.390200 0.499552 C\n0.849524 0.609800 0.500448 C\n0.225409 0.915589 0.222956 N\n0.774591 0.084411 0.777044 N\n0.352951 0.274647 0.186643 N\n0.647049 0.725353 0.813357 N\n0.249372 0.241460 0.366736 N\n0.750628 0.758540 0.633264 N\n",
"nsites": 166,
"nelements": 6,
"elements": [
"Li",
"Yb",
"Si",
"H",
"C",
"N"
],
"chemical_system": "C-H-Li-N-Si-Yb",
"density": 1.1568842797511147,
"density_atomic": 0.08746382446076999,
"volume": 1897.927526304955,
"volume_molar": 6.885293202221109,
"formula_full": "Li2 Yb2 Si12 H108 C36 N6",
"formula_reduced": "LiYbSi6H54(C6N)3",
"formula_anonymous": "ABC3D6E18F54",
"energy": -869.4886110000001,
"energy_per_atom": -5.237883198795181,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -867.322611,
"band_gap": 3.2962,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1478039,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.819000Z",
"spacegroup": 2
},
{
"id": "mp-640740",
"created_at": "2022-09-04T14:39:12.063741Z",
"structure_string": "Na24 B52 O90\n1.0\n9.300867 -0.000700 -2.538331\n-0.860582 10.236786 -3.152030\n0.008815 0.008064 18.349756\nNa B O\n24 52 90\ndirect\n0.389472 0.310578 0.908351 Na\n0.718777 0.321984 0.753585 Na\n0.587991 0.836568 0.407060 Na\n0.305838 0.197279 0.398925 Na\n0.035758 0.823828 0.753610 Na\n0.814897 0.332217 0.405925 Na\n0.695842 0.798363 0.600509 Na\n0.038762 0.224542 0.913407 Na\n0.506698 0.298079 0.257123 Na\n0.964922 0.314848 0.090264 Na\n0.496419 0.041569 0.745029 Na\n0.482077 0.899325 0.089846 Na\n0.282043 0.569163 0.246239 Na\n0.092823 0.698300 0.398365 Na\n0.518311 0.808572 0.910265 Na\n0.747558 0.798148 0.253922 Na\n0.876449 0.719669 0.909070 Na\n0.905071 0.299497 0.602296 Na\n0.248169 0.546329 0.745563 Na\n0.966223 0.068747 0.246039 Na\n0.410341 0.430225 0.592780 Na\n0.186276 0.926859 0.593333 Na\n0.611187 0.397606 0.088931 Na\n0.124256 0.814021 0.089381 Na\n0.922044 0.015987 0.047649 B\n0.603117 0.231456 0.540152 B\n0.792089 0.854642 0.087063 B\n0.567204 0.037498 0.308354 B\n0.431326 0.162362 0.605344 B\n0.104745 0.433359 0.535156 B\n0.581835 0.586012 0.764917 B\n0.893559 0.900218 0.466413 B\n0.691565 0.792335 0.770641 B\n0.063239 0.189322 0.460556 B\n0.817732 0.321089 0.234965 B\n0.428414 0.933133 0.534181 B\n0.416612 0.821199 0.234548 B\n0.182962 0.085879 0.765728 B\n0.660277 0.071812 0.610475 B\n0.339430 0.460167 0.387552 B\n0.271635 0.152989 0.130463 B\n0.741164 0.537997 0.308338 B\n0.918688 0.087699 0.697396 B\n0.777915 0.586372 0.696826 B\n0.080983 0.390418 0.302461 B\n0.639881 0.117393 0.986055 B\n0.382215 0.598988 0.123440 B\n0.873379 0.465786 0.952204 B\n0.432863 0.728520 0.690705 B\n0.257355 0.974562 0.876664 B\n0.618999 0.474556 0.876188 B\n0.173673 0.662271 0.605566 B\n0.702770 0.265684 0.911909 B\n0.950069 0.571870 0.611300 B\n0.568807 0.556874 0.393838 B\n0.297596 0.354472 0.088078 B\n0.258794 0.227149 0.691255 B\n0.345457 0.619302 0.987277 B\n0.360651 0.130687 0.013996 B\n0.730879 0.021905 0.870425 B\n0.918802 0.522121 0.228279 B\n0.078790 0.968243 0.952189 B\n0.743016 0.099344 0.123367 B\n0.395048 0.689264 0.458916 B\n0.080944 0.292958 0.771351 B\n0.571807 0.400504 0.465335 B\n0.221900 0.891149 0.303241 B\n0.140504 0.523251 0.871141 B\n0.825424 0.055723 0.394343 B\n0.935940 0.731157 0.541208 B\n0.860393 0.652205 0.128945 B\n0.309303 0.022569 0.229064 B\n0.654129 0.631742 0.013193 B\n0.207181 0.767172 0.912786 B\n0.049454 0.960779 0.389200 B\n0.127102 0.515084 0.048067 B\n0.655821 0.713338 0.816757 O\n0.322857 0.803580 0.286994 O\n0.951186 0.595610 0.178221 O\n0.919171 0.173979 0.454899 O\n0.879393 0.783869 0.140371 O\n0.892033 0.888494 0.043043 O\n0.696019 0.107609 0.353842 O\n0.263543 0.000890 0.805048 O\n0.554329 0.902748 0.289724 O\n0.785321 0.023829 0.655931 O\n0.604425 0.332289 0.864964 O\n0.872166 0.522367 0.657053 O\n0.963916 0.303347 0.287242 O\n0.737289 0.196592 0.195580 O\n0.352609 0.811039 0.494168 O\n0.140588 0.311170 0.495913 O\n0.329040 0.739177 0.974369 O\n0.291216 0.587709 0.426906 O\n0.002177 0.047626 0.000847 O\n0.135945 0.088480 0.428397 O\n0.152621 0.388088 0.044740 O\n0.564342 0.551509 0.943929 O\n0.129177 0.866880 0.344009 O\n0.786320 0.722317 0.721484 O\n0.079508 0.720784 0.545714 O\n0.619913 0.107568 0.055628 O\n0.706599 0.159732 0.570513 O\n0.533984 0.674838 0.453681 O\n0.736747 0.142048 0.858640 O\n0.541745 0.501033 0.804559 O\n0.220715 0.618799 0.098379 O\n0.215143 0.365871 0.342064 O\n0.675636 0.007617 0.931622 O\n0.935702 0.224084 0.722648 O\n0.026796 0.904648 0.453153 O\n0.343161 0.896922 0.182595 O\n0.640793 0.237040 0.972523 O\n0.879077 0.119517 0.098629 O\n0.215219 0.002804 0.279148 O\n0.772577 0.916804 0.820898 O\n0.908057 0.982130 0.340874 O\n0.091409 0.642585 0.659315 O\n0.380433 0.049413 0.945095 O\n0.107693 0.845248 0.956726 O\n0.736327 0.402839 0.290771 O\n0.120332 0.643495 0.859860 O\n0.437253 0.608305 0.055893 O\n0.838268 0.396159 0.182538 O\n0.256237 0.509059 0.932433 O\n0.433307 0.482428 0.339981 O\n0.425236 0.403346 0.451118 O\n0.740532 0.967793 0.134142 O\n0.657183 0.608258 0.353073 O\n0.120552 0.019315 0.900536 O\n0.458853 0.697114 0.195344 O\n0.863260 0.660412 0.572198 O\n0.647090 0.320418 0.507060 O\n0.327550 0.076994 0.069843 O\n0.832947 0.603445 0.281737 O\n0.035972 0.016524 0.713300 O\n0.062981 0.502254 0.278350 O\n0.464700 0.222049 0.545508 O\n0.228742 0.098141 0.180008 O\n0.000239 0.544387 0.999836 O\n0.669828 0.764796 0.025933 O\n0.786417 0.969805 0.437346 O\n0.650786 0.471883 0.437729 O\n0.971321 0.451537 0.547563 O\n0.574598 0.950567 0.547173 O\n0.743410 0.577010 0.068131 O\n0.266314 0.111359 0.710673 O\n0.350257 0.032962 0.561685 O\n0.443555 0.613047 0.710312 O\n0.859116 0.820349 0.507935 O\n0.396534 0.467759 0.134353 O\n0.552913 0.818569 0.715215 O\n0.567458 0.141893 0.658684 O\n0.780545 0.517689 0.900443 O\n0.211169 0.532805 0.562729 O\n0.259271 0.831954 0.865301 O\n0.356452 0.263963 0.026155 O\n0.674408 0.515328 0.711470 O\n0.304278 0.753644 0.645226 O\n0.448547 0.103758 0.283451 O\n0.847042 0.343487 0.956874 O\n0.164698 0.318055 0.716315 O\n0.341887 0.252749 0.646143 O\n0.161751 0.213921 0.817744 O\n0.050931 0.418387 0.820094 O\n0.265142 0.284555 0.141837 O\n",
"nsites": 166,
"nelements": 3,
"elements": [
"Na",
"B",
"O"
],
"chemical_system": "B-Na-O",
"density": 2.4266862308414434,
"density_atomic": 0.09498902089364664,
"volume": 1747.5703869593517,
"volume_molar": 6.339828227877641,
"formula_full": "Na24 B52 O90",
"formula_reduced": "Na12B26O45",
"formula_anonymous": "A12B26C45",
"energy": -1280.21344714,
"energy_per_atom": -7.712129199638554,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1218.38344714,
"band_gap": 4.9737,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.805000Z",
"spacegroup": 1
},
{
"id": "mp-1214998",
"created_at": "2022-09-04T14:40:05.121381Z",
"structure_string": "Co2 H80 C20 Br4 N40 O20\n1.0\n0.000000 -7.271390 0.000000\n-9.798596 0.000000 1.064449\n0.122209 0.000000 -23.911388\nCo H C Br N O\n2 80 20 4 40 20\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.626110 0.315359 0.948549 H\n0.373890 0.684641 0.051451 H\n0.126110 0.684641 0.551451 H\n0.873890 0.315359 0.448549 H\n0.635653 0.562350 0.927467 H\n0.364347 0.437650 0.072533 H\n0.135653 0.437650 0.572533 H\n0.864347 0.562350 0.427467 H\n0.692102 0.267282 0.852977 H\n0.307898 0.732718 0.147023 H\n0.192102 0.732718 0.647023 H\n0.807898 0.267282 0.352977 H\n0.436038 0.860844 0.833738 H\n0.563962 0.139156 0.166262 H\n0.936038 0.139156 0.666262 H\n0.063962 0.860844 0.333738 H\n0.547990 0.869108 0.743991 H\n0.452010 0.130892 0.256009 H\n0.047990 0.130892 0.756009 H\n0.952010 0.869108 0.243991 H\n0.844155 0.609488 0.500315 H\n0.155845 0.390512 0.499685 H\n0.344155 0.390512 0.999685 H\n0.655845 0.609488 0.000315 H\n0.986075 0.713141 0.758595 H\n0.013925 0.286859 0.241405 H\n0.486075 0.286859 0.741405 H\n0.513925 0.713141 0.258595 H\n0.484187 0.567632 0.617788 H\n0.515813 0.432368 0.382212 H\n0.984187 0.432368 0.882212 H\n0.015813 0.567632 0.117788 H\n0.106204 0.868810 0.760720 H\n0.893796 0.131190 0.239280 H\n0.606204 0.131190 0.739280 H\n0.393796 0.868810 0.260720 H\n0.568715 0.635568 0.558510 H\n0.431285 0.364432 0.441490 H\n0.068715 0.364432 0.941490 H\n0.931285 0.635568 0.058510 H\n0.914685 0.907120 0.626785 H\n0.085315 0.092880 0.373215 H\n0.414685 0.092880 0.873215 H\n0.585315 0.907120 0.126785 H\n0.898533 0.847440 0.893628 H\n0.101467 0.152560 0.106372 H\n0.398533 0.152560 0.606372 H\n0.601467 0.847440 0.393628 H\n0.741172 0.226972 0.998218 H\n0.258828 0.773028 0.001782 H\n0.241172 0.773028 0.501782 H\n0.758828 0.226972 0.498218 H\n0.663391 0.713874 0.751267 H\n0.336609 0.286126 0.248733 H\n0.163391 0.286126 0.748733 H\n0.836609 0.713874 0.251267 H\n0.297590 0.888118 0.669246 H\n0.702410 0.111882 0.330754 H\n0.797590 0.111882 0.830754 H\n0.202410 0.888118 0.169246 H\n0.781677 0.866542 0.565832 H\n0.218323 0.133458 0.434168 H\n0.281677 0.133458 0.934168 H\n0.718323 0.866542 0.065832 H\n0.796676 0.691696 0.865557 H\n0.203324 0.308304 0.134443 H\n0.296676 0.308304 0.634443 H\n0.703324 0.691696 0.365557 H\n0.681508 0.494903 0.682137 H\n0.318492 0.505097 0.317863 H\n0.181508 0.505097 0.817863 H\n0.818492 0.494903 0.182137 H\n0.917790 0.501533 0.672503 H\n0.082210 0.498467 0.327497 H\n0.417790 0.498467 0.827497 H\n0.582210 0.501533 0.172503 H\n0.326060 0.735748 0.867785 H\n0.673940 0.264252 0.132215 H\n0.826060 0.264252 0.632215 H\n0.173940 0.735748 0.367785 H\n0.291154 0.930682 0.906202 C\n0.708846 0.069318 0.093798 C\n0.791154 0.069318 0.593798 C\n0.208846 0.930682 0.406202 C\n0.767295 0.559355 0.607378 C\n0.232705 0.440645 0.392622 C\n0.267295 0.440645 0.892622 C\n0.732705 0.559355 0.107378 C\n0.789704 0.736894 0.952199 C\n0.210296 0.263106 0.047801 C\n0.289704 0.263106 0.547801 C\n0.710296 0.736894 0.452199 C\n0.289075 0.841810 0.583536 C\n0.710924 0.158190 0.416464 C\n0.789076 0.158190 0.916464 C\n0.210924 0.841810 0.083536 C\n0.827108 0.887142 0.754559 C\n0.172892 0.112858 0.245441 C\n0.327108 0.112858 0.745441 C\n0.672892 0.887142 0.254559 C\n0.770796 0.485536 0.799629 Br\n0.229204 0.514464 0.200371 Br\n0.270796 0.514464 0.700371 Br\n0.729204 0.485536 0.299629 Br\n0.824367 0.936337 0.598219 N\n0.175633 0.063663 0.401781 N\n0.324367 0.063663 0.901781 N\n0.675633 0.936337 0.098219 N\n0.243199 0.823315 0.637135 N\n0.756801 0.176685 0.362865 N\n0.743199 0.176685 0.862865 N\n0.256801 0.823315 0.137135 N\n0.828670 0.760766 0.899289 N\n0.171330 0.239234 0.100711 N\n0.328670 0.239234 0.600711 N\n0.671330 0.760766 0.399289 N\n0.359847 0.835585 0.866464 N\n0.640154 0.164415 0.133536 N\n0.859846 0.164415 0.633536 N\n0.140153 0.835585 0.366464 N\n0.690492 0.624654 0.959962 N\n0.309508 0.375346 0.040038 N\n0.190492 0.375346 0.540038 N\n0.809508 0.624654 0.459962 N\n0.666225 0.817170 0.751067 N\n0.333775 0.182830 0.248933 N\n0.166225 0.182830 0.748933 N\n0.833775 0.817170 0.251067 N\n0.984470 0.816719 0.760119 N\n0.015530 0.183281 0.239881 N\n0.484470 0.183281 0.739881 N\n0.515530 0.816719 0.260119 N\n0.730882 0.253228 0.958031 N\n0.269118 0.746772 0.041969 N\n0.230882 0.746772 0.541969 N\n0.769118 0.253228 0.458031 N\n0.789208 0.494879 0.654862 N\n0.210792 0.505121 0.345138 N\n0.289208 0.505121 0.845138 N\n0.710792 0.494879 0.154862 N\n0.592656 0.584954 0.592547 N\n0.407344 0.415046 0.407453 N\n0.092656 0.415046 0.907453 N\n0.907344 0.584954 0.092547 N\n0.329924 0.983791 0.746440 O\n0.670076 0.016209 0.253560 O\n0.829924 0.016209 0.753560 O\n0.170076 0.983791 0.246440 O\n0.196073 0.892234 0.946330 O\n0.803927 0.107766 0.053670 O\n0.696073 0.107766 0.553670 O\n0.303927 0.892234 0.446330 O\n0.904873 0.587510 0.578451 O\n0.095127 0.412490 0.421549 O\n0.404873 0.412490 0.921549 O\n0.595127 0.587510 0.078451 O\n0.843989 0.815628 0.995373 O\n0.156011 0.184372 0.004627 O\n0.343989 0.184372 0.504627 O\n0.656011 0.815628 0.495373 O\n0.383859 0.944933 0.574301 O\n0.616141 0.055067 0.425699 O\n0.883859 0.055067 0.925699 O\n0.116141 0.944933 0.074301 O\n",
"nsites": 166,
"nelements": 6,
"elements": [
"Co",
"H",
"C",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-Co-H-N-O",
"density": 1.5979893276174357,
"density_atomic": 0.09749070336592648,
"volume": 1702.726457690302,
"volume_molar": 6.177143616859747,
"formula_full": "Co2 H80 C20 Br4 N40 O20",
"formula_reduced": "CoH40C10Br2(N2O)10",
"formula_anonymous": "AB2C10D10E20F40",
"energy": -1028.17725006,
"energy_per_atom": -6.193838855783133,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -994.58525006,
"band_gap": 3.218,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0057672,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.068000Z",
"spacegroup": 14
},
{
"id": "mp-707720",
"created_at": "2022-09-04T14:41:46.924764Z",
"structure_string": "Mg2 H80 C20 Br4 N40 O20\n1.0\n7.201742 0.000000 0.000000\n0.000000 9.871485 0.000000\n0.000000 1.636671 24.000630\nMg H C Br N O\n2 80 20 4 40 20\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.738713 0.771170 0.993996 H\n0.238713 0.228830 0.506004 H\n0.261287 0.228830 0.006004 H\n0.761287 0.771170 0.493996 H\n0.620659 0.679658 0.944655 H\n0.120659 0.320342 0.555345 H\n0.379341 0.320342 0.055345 H\n0.879341 0.679658 0.444655 H\n0.696945 0.733606 0.849219 H\n0.196945 0.266394 0.650781 H\n0.303055 0.266394 0.150781 H\n0.803055 0.733606 0.349219 H\n0.782979 0.892504 0.830812 H\n0.282979 0.107496 0.669188 H\n0.217021 0.107496 0.169188 H\n0.717021 0.892504 0.330812 H\n0.669277 0.737798 0.128116 H\n0.169277 0.262202 0.371884 H\n0.330723 0.262202 0.871884 H\n0.830723 0.737798 0.628116 H\n0.572810 0.863885 0.165956 H\n0.072810 0.136115 0.334044 H\n0.427190 0.136115 0.834044 H\n0.927190 0.863885 0.665956 H\n0.578490 0.092244 0.127248 H\n0.078490 0.907756 0.372752 H\n0.421510 0.907756 0.872752 H\n0.921510 0.092244 0.627248 H\n0.708758 0.130004 0.066890 H\n0.208758 0.869996 0.433110 H\n0.291242 0.869996 0.933110 H\n0.791242 0.130004 0.566890 H\n0.338347 0.601998 0.000335 H\n0.838347 0.398002 0.499665 H\n0.661653 0.398002 0.999665 H\n0.161653 0.601998 0.500335 H\n0.343490 0.570490 0.072466 H\n0.843490 0.429510 0.427534 H\n0.656510 0.429510 0.927534 H\n0.156510 0.570490 0.572466 H\n0.077090 0.852365 0.103861 H\n0.577090 0.147635 0.396139 H\n0.922910 0.147635 0.896139 H\n0.422910 0.852365 0.603861 H\n0.145119 0.688059 0.129205 H\n0.645119 0.311941 0.370795 H\n0.854881 0.311941 0.870795 H\n0.354881 0.688059 0.629205 H\n0.305185 0.499348 0.315409 H\n0.805185 0.500652 0.184591 H\n0.694815 0.500652 0.684591 H\n0.194815 0.499348 0.815409 H\n0.071331 0.500492 0.329904 H\n0.571331 0.499508 0.170096 H\n0.928669 0.499508 0.670096 H\n0.428669 0.500492 0.829904 H\n0.436505 0.633138 0.441341 H\n0.936505 0.366862 0.058659 H\n0.563495 0.366862 0.558659 H\n0.063495 0.633138 0.941341 H\n0.515002 0.570059 0.379284 H\n0.015002 0.429941 0.120716 H\n0.484998 0.429941 0.620716 H\n0.984998 0.570059 0.879284 H\n0.989841 0.281277 0.760053 H\n0.489841 0.718723 0.739947 H\n0.010159 0.718723 0.239947 H\n0.510159 0.281277 0.260053 H\n0.107824 0.125334 0.761675 H\n0.607824 0.874666 0.738325 H\n0.892176 0.874666 0.238325 H\n0.392176 0.125334 0.261675 H\n0.543926 0.126424 0.747441 H\n0.043926 0.873576 0.752559 H\n0.456074 0.873576 0.252559 H\n0.956074 0.126424 0.247441 H\n0.660454 0.281221 0.757772 H\n0.160454 0.718779 0.742228 H\n0.339546 0.718779 0.242228 H\n0.839546 0.281221 0.257772 H\n0.779467 0.842436 0.914597 C\n0.279467 0.157564 0.585403 C\n0.220533 0.157564 0.085403 C\n0.720533 0.842436 0.414597 C\n0.705025 0.930809 0.092273 C\n0.205025 0.069191 0.407727 C\n0.294975 0.069191 0.907727 C\n0.794975 0.930809 0.592273 C\n0.200558 0.742185 0.045951 C\n0.700558 0.257815 0.454049 C\n0.799442 0.257815 0.954049 C\n0.299442 0.742185 0.545951 C\n0.232236 0.554866 0.393842 C\n0.732236 0.445134 0.106158 C\n0.767764 0.445134 0.606158 C\n0.267764 0.554866 0.893842 C\n0.825897 0.109480 0.755962 C\n0.325897 0.890520 0.744038 C\n0.174103 0.890520 0.244038 C\n0.674103 0.109480 0.255962 C\n0.773733 0.521685 0.801563 Br\n0.273733 0.478315 0.698437 Br\n0.226267 0.478315 0.198437 Br\n0.726267 0.521685 0.301563 Br\n0.724591 0.745313 0.953741 N\n0.224591 0.254687 0.546259 N\n0.275409 0.254687 0.046259 N\n0.775409 0.745313 0.453741 N\n0.721275 0.829975 0.861066 N\n0.221275 0.170025 0.638934 N\n0.278725 0.170025 0.138934 N\n0.778725 0.829975 0.361066 N\n0.634484 0.836964 0.130392 N\n0.134484 0.163036 0.369608 N\n0.365516 0.163036 0.869608 N\n0.865516 0.836964 0.630392 N\n0.676598 0.063442 0.099981 N\n0.176598 0.936558 0.400019 N\n0.323402 0.936558 0.900019 N\n0.823402 0.063442 0.599981 N\n0.290623 0.624510 0.038860 N\n0.790623 0.375490 0.461140 N\n0.709377 0.375490 0.961140 N\n0.209377 0.624510 0.538860 N\n0.139739 0.762691 0.097810 N\n0.639739 0.237309 0.402190 N\n0.860261 0.237309 0.902190 N\n0.360261 0.762691 0.597810 N\n0.204023 0.493025 0.345028 N\n0.704023 0.506975 0.154972 N\n0.795977 0.506975 0.654972 N\n0.295977 0.493025 0.845028 N\n0.410217 0.581193 0.407301 N\n0.910217 0.418807 0.092699 N\n0.589783 0.418807 0.592699 N\n0.089783 0.581193 0.907301 N\n0.985597 0.178221 0.763501 N\n0.485597 0.821779 0.736499 N\n0.014403 0.821779 0.236499 N\n0.514403 0.178221 0.263501 N\n0.664396 0.179502 0.753149 N\n0.164396 0.820498 0.746851 N\n0.335604 0.820498 0.246851 N\n0.835604 0.179502 0.253149 N\n0.879126 0.941712 0.926754 O\n0.379126 0.058288 0.573246 O\n0.120874 0.058288 0.073246 O\n0.620874 0.941712 0.426754 O\n0.798004 0.893437 0.050954 O\n0.298004 0.106563 0.449046 O\n0.201996 0.106563 0.949046 O\n0.701996 0.893437 0.550954 O\n0.171638 0.827880 0.004725 O\n0.671638 0.172120 0.495275 O\n0.828362 0.172120 0.995275 O\n0.328362 0.827880 0.504725 O\n0.097571 0.578228 0.425198 O\n0.597571 0.421772 0.074802 O\n0.902429 0.421772 0.574802 O\n0.402429 0.578228 0.925198 O\n0.827729 0.980888 0.752615 O\n0.327729 0.019112 0.747385 O\n0.172271 0.019112 0.247385 O\n0.672271 0.980888 0.252615 O\n",
"nsites": 166,
"nelements": 6,
"elements": [
"Mg",
"H",
"C",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-H-Mg-N-O",
"density": 1.527288268907696,
"density_atomic": 0.09728937142011834,
"volume": 1706.2501029344,
"volume_molar": 6.1899266817081,
"formula_full": "Mg2 H80 C20 Br4 N40 O20",
"formula_reduced": "MgH40C10Br2(N2O)10",
"formula_anonymous": "AB2C10D10E20F40",
"energy": -1025.26757969,
"energy_per_atom": -6.176310721024096,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -994.95157969,
"band_gap": 4.8406,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1381133,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.528000Z",
"spacegroup": 14
},
{
"id": "mp-1197918",
"created_at": "2022-09-04T14:41:37.243133Z",
"structure_string": "Co14 B48 H12 O92\n1.0\n8.263904 0.000000 0.000000\n0.000000 20.423602 0.000000\n0.000000 0.000000 7.743713\nCo B H O\n14 48 12 92\ndirect\n0.808582 0.068686 0.500000 Co\n0.191418 0.931314 0.500000 Co\n0.308582 0.431314 0.500000 Co\n0.691418 0.568686 0.500000 Co\n0.899566 0.326849 0.500000 Co\n0.100434 0.673151 0.500000 Co\n0.399566 0.173151 0.500000 Co\n0.600434 0.826849 0.500000 Co\n0.596051 0.117727 0.000000 Co\n0.403949 0.882273 0.000000 Co\n0.096051 0.382273 0.000000 Co\n0.903949 0.617727 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.649083 0.429048 0.331121 B\n0.350917 0.570952 0.331121 B\n0.149083 0.070952 0.668879 B\n0.850917 0.929048 0.668879 B\n0.350917 0.570952 0.668879 B\n0.649083 0.429048 0.668879 B\n0.850917 0.929048 0.331121 B\n0.149083 0.070952 0.331121 B\n0.712290 0.322305 0.177787 B\n0.287710 0.677695 0.177787 B\n0.212290 0.177695 0.822213 B\n0.787710 0.822305 0.822213 B\n0.287710 0.677695 0.822213 B\n0.712290 0.322305 0.822213 B\n0.787710 0.822305 0.177787 B\n0.212290 0.177695 0.177787 B\n0.733264 0.207171 0.334022 B\n0.266736 0.792829 0.334022 B\n0.233264 0.292829 0.665978 B\n0.766736 0.707171 0.665978 B\n0.266736 0.792829 0.665978 B\n0.733264 0.207171 0.665978 B\n0.766736 0.707171 0.334022 B\n0.233264 0.292829 0.334022 B\n0.870735 0.491631 0.168866 B\n0.129265 0.508369 0.168866 B\n0.370735 0.008369 0.831134 B\n0.629265 0.991631 0.831134 B\n0.129265 0.508369 0.831134 B\n0.870735 0.491631 0.831134 B\n0.629265 0.991631 0.168866 B\n0.370735 0.008369 0.168866 B\n0.922006 0.130882 0.168239 B\n0.077994 0.869118 0.168239 B\n0.422006 0.369118 0.831761 B\n0.577994 0.630882 0.831761 B\n0.077994 0.869118 0.831761 B\n0.922006 0.130882 0.831761 B\n0.577994 0.630882 0.168239 B\n0.422006 0.369118 0.168239 B\n0.982420 0.260140 0.166913 B\n0.017580 0.739860 0.166913 B\n0.482420 0.239860 0.833087 B\n0.517580 0.760140 0.833087 B\n0.017580 0.739860 0.833087 B\n0.982420 0.260140 0.833087 B\n0.517580 0.760140 0.166913 B\n0.482420 0.239860 0.166913 B\n0.518341 0.068481 0.388679 H\n0.481659 0.931519 0.388679 H\n0.018341 0.431519 0.611321 H\n0.981659 0.568481 0.611321 H\n0.481659 0.931519 0.611321 H\n0.518341 0.068481 0.611321 H\n0.981659 0.568481 0.388679 H\n0.018341 0.431519 0.388679 H\n0.749285 0.400465 0.000000 H\n0.250715 0.599535 0.000000 H\n0.249285 0.099535 0.000000 H\n0.750715 0.900465 0.000000 H\n0.522213 0.426923 0.191899 O\n0.477787 0.573077 0.191899 O\n0.022213 0.073077 0.808101 O\n0.977787 0.926923 0.808101 O\n0.477787 0.573077 0.808101 O\n0.522213 0.426923 0.808101 O\n0.977787 0.926923 0.191899 O\n0.022213 0.073077 0.191899 O\n0.524232 0.052387 0.181276 O\n0.475768 0.947613 0.181276 O\n0.024232 0.447613 0.818724 O\n0.975768 0.552387 0.818724 O\n0.475768 0.947613 0.818724 O\n0.524232 0.052387 0.818724 O\n0.975768 0.552387 0.181276 O\n0.024232 0.447613 0.181276 O\n0.537269 0.309047 0.171188 O\n0.462731 0.690953 0.171188 O\n0.037269 0.190953 0.828812 O\n0.962731 0.809047 0.828812 O\n0.462731 0.690953 0.828812 O\n0.537269 0.309047 0.828812 O\n0.962731 0.809047 0.171188 O\n0.037269 0.190953 0.171188 O\n0.558528 0.204073 0.303736 O\n0.441472 0.795927 0.303736 O\n0.058528 0.295927 0.696264 O\n0.941472 0.704073 0.696264 O\n0.441472 0.795927 0.696264 O\n0.558528 0.204073 0.696264 O\n0.941472 0.704073 0.303736 O\n0.058528 0.295927 0.303736 O\n0.751020 0.367468 0.310150 O\n0.248980 0.632532 0.310150 O\n0.251020 0.132532 0.689850 O\n0.748980 0.867468 0.689850 O\n0.248980 0.632532 0.689850 O\n0.751020 0.367468 0.689850 O\n0.748980 0.867468 0.310150 O\n0.251020 0.132532 0.310150 O\n0.756847 0.486440 0.309709 O\n0.243153 0.513560 0.309709 O\n0.256847 0.013560 0.690291 O\n0.743153 0.986440 0.690291 O\n0.243153 0.513560 0.690291 O\n0.756847 0.486440 0.690291 O\n0.743153 0.986440 0.309709 O\n0.256847 0.013560 0.309709 O\n0.800741 0.258309 0.196108 O\n0.199259 0.741691 0.196108 O\n0.300741 0.241691 0.803892 O\n0.699259 0.758309 0.803892 O\n0.199259 0.741691 0.803892 O\n0.800741 0.258309 0.803892 O\n0.699259 0.758309 0.196108 O\n0.300741 0.241691 0.196108 O\n0.806777 0.142684 0.304976 O\n0.193223 0.857316 0.304976 O\n0.306777 0.357316 0.695024 O\n0.693223 0.642684 0.695024 O\n0.193223 0.857316 0.695024 O\n0.806777 0.142684 0.695024 O\n0.693223 0.642684 0.304976 O\n0.306777 0.357316 0.304976 O\n0.552525 0.089724 0.500000 O\n0.447475 0.910276 0.500000 O\n0.052525 0.410276 0.500000 O\n0.947475 0.589724 0.500000 O\n0.567087 0.431087 0.500000 O\n0.432913 0.568913 0.500000 O\n0.067087 0.068913 0.500000 O\n0.932913 0.931087 0.500000 O\n0.775044 0.235359 0.500000 O\n0.224956 0.764641 0.500000 O\n0.275044 0.264641 0.500000 O\n0.724956 0.735359 0.500000 O\n0.521930 0.210905 0.000000 O\n0.478070 0.789095 0.000000 O\n0.021930 0.289095 0.000000 O\n0.978070 0.710905 0.000000 O\n0.758383 0.351308 0.000000 O\n0.241617 0.648692 0.000000 O\n0.258383 0.148692 0.000000 O\n0.741617 0.851308 0.000000 O\n0.788202 0.483451 0.000000 O\n0.211798 0.516549 0.000000 O\n0.288202 0.016549 0.000000 O\n0.711798 0.983451 0.000000 O\n0.838683 0.128761 0.000000 O\n0.161317 0.871239 0.000000 O\n0.338683 0.371239 0.000000 O\n0.661317 0.628761 0.000000 O\n",
"nsites": 166,
"nelements": 4,
"elements": [
"Co",
"B",
"H",
"O"
],
"chemical_system": "B-Co-H-O",
"density": 3.5930783746649677,
"density_atomic": 0.12701097131458203,
"volume": 1306.9737069315813,
"volume_molar": 4.741433513711428,
"formula_full": "Co14 B48 H12 O92",
"formula_reduced": "Co7B24(H3O23)2",
"formula_anonymous": "A6B7C24D46",
"energy": -1315.13622696,
"energy_per_atom": -7.922507391325301,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1229.00022696,
"band_gap": 2.9523,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 42.0768538,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.257000Z",
"spacegroup": 55
},
{
"id": "mp-728793",
"created_at": "2022-09-04T14:46:09.629406Z",
"structure_string": "Mn2 H60 C16 N52 O36\n1.0\n9.571633 0.000000 0.000000\n-3.227882 12.674210 0.000000\n-3.558342 -5.166530 13.246710\nMn H C N O\n2 60 16 52 36\ndirect\n0.730510 0.667875 0.866277 Mn\n0.269490 0.332125 0.133723 Mn\n0.985390 0.725763 0.832550 H\n0.014610 0.274237 0.167450 H\n0.084006 0.671184 0.710675 H\n0.915994 0.328816 0.289325 H\n0.965476 0.568109 0.594929 H\n0.034524 0.431891 0.405071 H\n0.729033 0.468468 0.571484 H\n0.270967 0.531532 0.428516 H\n0.472256 0.514993 0.749100 H\n0.527744 0.485007 0.250900 H\n0.365660 0.399014 0.590520 H\n0.634340 0.600986 0.409480 H\n0.482197 0.375370 0.515057 H\n0.517803 0.624630 0.484943 H\n0.812278 0.491706 0.881633 H\n0.187722 0.508294 0.118367 H\n0.886362 0.433552 0.014052 H\n0.113638 0.566448 0.985948 H\n0.855299 0.495934 0.126204 H\n0.144701 0.504066 0.873796 H\n0.746843 0.624729 0.143649 H\n0.253157 0.375271 0.856351 H\n0.479382 0.670246 0.911678 H\n0.520618 0.329754 0.088322 H\n0.448640 0.715226 0.065155 H\n0.551360 0.284774 0.934845 H\n0.548856 0.673318 0.155837 H\n0.451144 0.326682 0.844163 H\n0.608906 0.766840 0.754122 H\n0.391094 0.233160 0.245878 H\n0.505290 0.908082 0.794015 H\n0.494710 0.091918 0.205985 H\n0.593415 0.019167 0.912255 H\n0.406585 0.980833 0.087745 H\n0.753114 0.996549 0.037033 H\n0.246886 0.003451 0.962967 H\n0.988157 0.780137 0.014547 H\n0.011843 0.219863 0.985453 H\n0.072188 0.944947 0.150208 H\n0.927812 0.055053 0.849792 H\n0.979708 0.040933 0.151086 H\n0.020292 0.959067 0.848914 H\n0.986872 0.160205 0.403339 H\n0.013128 0.839795 0.596661 H\n0.809499 0.176735 0.397283 H\n0.190501 0.823265 0.602717 H\n0.138945 0.154030 0.545125 H\n0.861055 0.845970 0.454875 H\n0.078923 0.143631 0.647576 H\n0.921077 0.856369 0.352424 H\n0.846021 0.174207 0.647994 H\n0.153979 0.825793 0.352006 H\n0.475070 0.074622 0.396812 H\n0.524930 0.925378 0.603188 H\n0.624033 0.018635 0.387392 H\n0.375967 0.981365 0.612608 H\n0.478608 0.174306 0.556434 H\n0.521392 0.825694 0.443566 H\n0.655207 0.240461 0.659724 H\n0.344793 0.759539 0.340276 H\n0.862172 0.604553 0.702107 C\n0.137828 0.395447 0.297893 C\n0.590831 0.496381 0.657841 C\n0.409169 0.503619 0.342159 C\n0.796126 0.559416 0.014988 C\n0.203874 0.440584 0.985012 C\n0.610276 0.653331 0.028778 C\n0.389724 0.346669 0.971222 C\n0.882847 0.893032 0.027639 C\n0.117153 0.106968 0.972361 C\n0.669189 0.881236 0.891530 C\n0.330811 0.118764 0.108470 C\n0.921904 0.153073 0.524738 C\n0.078096 0.846927 0.475262 C\n0.660688 0.139632 0.525369 C\n0.339312 0.860368 0.474631 C\n0.878740 0.664835 0.795299 N\n0.121260 0.335165 0.204701 N\n0.976033 0.621051 0.663972 N\n0.023967 0.378949 0.336028 N\n0.725696 0.522646 0.637914 N\n0.274304 0.477354 0.362086 N\n0.578510 0.549732 0.744818 N\n0.421490 0.450268 0.255182 N\n0.472336 0.411994 0.583988 N\n0.527664 0.588006 0.416012 N\n0.787853 0.557701 0.923681 N\n0.212147 0.442299 0.076319 N\n0.863833 0.498853 0.058781 N\n0.136167 0.501147 0.941219 N\n0.734744 0.627051 0.072050 N\n0.265256 0.372949 0.927950 N\n0.579972 0.655811 0.937277 N\n0.420028 0.344189 0.062723 N\n0.519659 0.672360 0.084142 N\n0.480341 0.327640 0.915858 N\n0.669147 0.786245 0.828640 N\n0.330853 0.213755 0.171360 N\n0.588259 0.943249 0.863048 N\n0.411741 0.056751 0.136952 N\n0.757284 0.921882 0.992081 N\n0.242716 0.078118 0.007919 N\n0.890276 0.793636 0.981253 N\n0.109724 0.206364 0.018747 N\n0.997269 0.971854 0.108994 N\n0.002731 0.028146 0.891006 N\n0.899088 0.156740 0.433143 N\n0.100912 0.843260 0.566857 N\n0.054523 0.150505 0.577183 N\n0.945477 0.849495 0.422817 N\n0.811416 0.152149 0.570155 N\n0.188584 0.847851 0.429845 N\n0.586868 0.079383 0.428241 N\n0.413132 0.920617 0.571759 N\n0.593548 0.189328 0.585348 N\n0.406452 0.810672 0.414652 N\n0.288006 0.790087 0.920464 N\n0.711994 0.209913 0.079536 N\n0.344726 0.686607 0.603098 N\n0.655274 0.313393 0.396902 N\n0.166553 0.416962 0.689085 N\n0.833447 0.583038 0.310915 N\n0.224188 0.117681 0.372214 N\n0.775812 0.882319 0.627786 N\n0.831665 0.263146 0.833493 N\n0.168335 0.736854 0.166507 N\n0.728418 0.922227 0.257046 N\n0.271582 0.077773 0.742954 N\n0.269873 0.691965 0.862853 O\n0.730127 0.308035 0.137147 O\n0.402983 0.841258 0.000841 O\n0.597017 0.158742 0.999159 O\n0.190133 0.837618 0.897728 O\n0.809867 0.162382 0.102272 O\n0.324340 0.751534 0.676981 O\n0.675660 0.248466 0.323019 O\n0.231629 0.624290 0.523530 O\n0.768371 0.375710 0.476470 O\n0.478966 0.685388 0.607855 O\n0.521034 0.314612 0.392145 O\n0.289939 0.421658 0.753952 O\n0.710061 0.578342 0.246048 O\n0.047415 0.407659 0.712283 O\n0.952585 0.592341 0.287717 O\n0.170885 0.422148 0.605327 O\n0.829115 0.577852 0.394673 O\n0.287134 0.063607 0.319302 O\n0.712866 0.936393 0.680698 O\n0.114745 0.145470 0.331018 O\n0.885255 0.854530 0.668982 O\n0.271291 0.144417 0.468201 O\n0.728709 0.855583 0.531799 O\n0.758078 0.318086 0.794929 O\n0.241922 0.681914 0.205071 O\n0.871351 0.189433 0.779574 O\n0.128649 0.810567 0.220426 O\n0.865262 0.282663 0.927647 O\n0.134738 0.717337 0.072353 O\n0.826860 0.876378 0.239387 O\n0.173140 0.123622 0.760613 O\n0.664376 0.900637 0.320119 O\n0.335624 0.099363 0.679881 O\n0.694729 0.987389 0.213750 O\n0.305271 0.012611 0.786250 O\n",
"nsites": 166,
"nelements": 5,
"elements": [
"Mn",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mn-N-O",
"density": 1.7223871578635055,
"density_atomic": 0.10329828761675613,
"volume": 1606.9966291781293,
"volume_molar": 5.8298553625037455,
"formula_full": "Mn2 H60 C16 N52 O36",
"formula_reduced": "MnH30C8(N13O9)2",
"formula_anonymous": "AB8C18D26E30",
"energy": -1061.05656217,
"energy_per_atom": -6.391907001024096,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1032.98856217,
"band_gap": 1.6095,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9792677,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.752000Z",
"spacegroup": 2
},
{
"id": "mp-657344",
"created_at": "2022-09-04T14:46:12.464484Z",
"structure_string": "Na24 B52 O90\n1.0\n9.640269 0.000000 0.000000\n0.010733 -10.747420 0.000000\n-4.818835 5.347680 -16.855770\nNa B O\n24 52 90\ndirect\n0.478571 0.686758 0.089359 Na\n0.965043 0.676412 0.248787 Na\n0.181201 0.164761 0.592903 Na\n0.905490 0.803901 0.601399 Na\n0.282561 0.173866 0.248119 Na\n0.412706 0.664615 0.594697 Na\n0.098095 0.201255 0.399845 Na\n0.125304 0.774903 0.089236 Na\n0.247315 0.698156 0.744727 Na\n0.874347 0.690664 0.911644 Na\n0.752841 0.955837 0.254400 Na\n0.389243 0.097560 0.910829 Na\n0.031102 0.426111 0.752415 Na\n0.693349 0.302239 0.599029 Na\n0.611876 0.190843 0.089150 Na\n0.493555 0.200182 0.744498 Na\n0.961927 0.275976 0.088951 Na\n0.306976 0.702209 0.399989 Na\n0.502284 0.454079 0.253226 Na\n0.715642 0.928778 0.752503 Na\n0.814192 0.574398 0.406115 Na\n0.590224 0.073106 0.407722 Na\n0.517285 0.598383 0.909155 Na\n0.036631 0.185358 0.910999 Na\n0.873358 0.985410 0.952814 B\n0.064315 0.770971 0.459828 B\n0.702484 0.144681 0.911579 B\n0.258559 0.962443 0.691117 B\n0.825349 0.838908 0.394780 B\n0.571678 0.566024 0.465725 B\n0.815719 0.413469 0.234887 B\n0.428055 0.101706 0.535285 B\n0.918681 0.206409 0.228757 B\n0.602038 0.809593 0.540680 B\n0.581419 0.678353 0.765059 B\n0.894138 0.067013 0.465522 B\n0.182470 0.179025 0.764905 B\n0.419190 0.911958 0.233968 B\n0.049141 0.928422 0.388183 B\n0.950576 0.539639 0.611012 B\n0.140453 0.847752 0.870631 B\n0.432247 0.461986 0.691134 B\n0.222610 0.911077 0.302163 B\n0.079832 0.412165 0.303633 B\n0.776600 0.608509 0.696150 B\n0.653489 0.881866 0.013798 B\n0.257013 0.400605 0.876684 B\n0.920000 0.531887 0.047946 B\n0.740837 0.269653 0.308347 B\n0.382616 0.023898 0.123207 B\n0.740451 0.524023 0.123245 B\n0.570372 0.338818 0.394776 B\n0.792148 0.733348 0.087983 B\n0.339787 0.428178 0.388516 B\n0.174627 0.443852 0.605449 B\n0.207879 0.645142 0.912366 B\n0.567560 0.770486 0.308744 B\n0.360804 0.380142 0.013165 B\n0.347287 0.867578 0.986343 B\n0.860956 0.977546 0.129035 B\n0.690837 0.478031 0.771165 B\n0.127332 0.031102 0.047637 B\n0.618973 0.900620 0.876631 B\n0.937479 0.310963 0.540009 B\n0.310479 0.705384 0.228430 B\n0.107440 0.602231 0.535108 B\n0.918701 0.109554 0.696430 B\n0.269154 0.475689 0.128830 B\n0.430762 0.943523 0.605748 B\n0.398458 0.271858 0.460901 B\n0.728796 0.347280 0.870358 B\n0.080550 0.977753 0.770450 B\n0.636819 0.366437 0.985841 B\n0.295422 0.231469 0.086985 B\n0.659941 0.039179 0.611335 B\n0.078925 0.484486 0.952881 B\n0.838233 0.286544 0.182834 O\n0.035824 0.196264 0.711843 O\n0.771557 0.404222 0.821607 O\n0.462900 0.824897 0.544975 O\n0.735672 0.215380 0.858194 O\n0.847377 0.112602 0.956551 O\n0.343612 0.892247 0.646940 O\n0.460547 0.997607 0.194979 O\n0.264700 0.097348 0.709531 O\n0.129327 0.975955 0.342664 O\n0.739120 0.666850 0.134636 O\n0.213956 0.476277 0.343259 O\n0.672808 0.694203 0.710689 O\n0.541719 0.802833 0.804688 O\n0.860104 0.188808 0.506486 O\n0.646172 0.687977 0.507247 O\n0.356471 0.259694 0.025716 O\n0.864603 0.411989 0.571521 O\n0.999425 0.954007 0.000534 O\n0.706085 0.910721 0.572305 O\n0.108317 0.611726 0.956893 O\n0.617152 0.446392 0.055608 O\n0.785001 0.132940 0.655655 O\n0.062124 0.276228 0.279956 O\n0.537426 0.281647 0.456031 O\n0.563560 0.892362 0.944342 O\n0.135844 0.839923 0.427554 O\n0.080762 0.326111 0.544189 O\n0.879980 0.857551 0.140898 O\n0.734679 0.498467 0.195446 O\n0.122636 0.380742 0.902922 O\n0.869535 0.633087 0.655680 O\n0.742971 0.991868 0.068755 O\n0.215514 0.775135 0.277987 O\n0.574080 0.096141 0.548050 O\n0.161556 0.102985 0.816822 O\n0.670597 0.761699 0.026438 O\n0.780208 0.882005 0.901866 O\n0.936014 0.998230 0.721276 O\n0.951747 0.083496 0.178055 O\n0.566638 0.017276 0.659414 O\n0.434004 0.358102 0.340906 O\n0.437540 0.947727 0.055219 O\n0.152009 0.153723 0.042567 O\n0.443225 0.597094 0.710584 O\n0.260120 0.355073 0.139929 O\n0.381350 0.391221 0.943789 O\n0.655800 0.603482 0.817142 O\n0.327081 0.489683 0.068529 O\n0.091533 0.516306 0.659169 O\n0.974382 0.597886 0.548320 O\n0.604883 0.031234 0.864861 O\n0.304158 0.391498 0.645806 O\n0.221396 0.978647 0.098265 O\n0.262018 0.303548 0.804296 O\n0.293956 0.340385 0.428540 O\n0.141885 0.683916 0.494490 O\n0.256237 0.923075 0.931970 O\n0.552341 0.396657 0.716008 O\n0.324728 0.981955 0.286631 O\n0.785983 0.498085 0.721727 O\n0.920085 0.780666 0.454706 O\n0.050324 0.903224 0.820446 O\n0.999484 0.453777 0.000489 O\n0.640200 0.233382 0.972638 O\n0.348978 0.029919 0.562699 O\n0.214008 0.530895 0.563106 O\n0.425489 0.548626 0.451763 O\n0.026547 0.049322 0.451436 O\n0.672097 0.421555 0.931062 O\n0.556391 0.885996 0.289472 O\n0.787507 0.967967 0.438417 O\n0.733833 0.386410 0.289982 O\n0.354610 0.184463 0.495377 O\n0.258432 0.531581 0.865148 O\n0.832850 0.177888 0.282027 O\n0.906926 0.859191 0.340738 O\n0.875811 0.478781 0.098100 O\n0.651339 0.467828 0.437623 O\n0.394842 0.166363 0.134554 O\n0.331164 0.734339 0.973109 O\n0.962187 0.483651 0.287716 O\n0.658701 0.245590 0.354647 O\n0.163506 0.896282 0.715238 O\n0.892382 0.655382 0.044226 O\n0.449295 0.678761 0.283238 O\n0.696207 0.746474 0.355045 O\n0.345582 0.784496 0.182096 O\n0.228923 0.581375 0.178371 O\n0.121171 0.716428 0.859350 O\n",
"nsites": 166,
"nelements": 3,
"elements": [
"Na",
"B",
"O"
],
"chemical_system": "B-Na-O",
"density": 2.428322324906922,
"density_atomic": 0.0950530633608575,
"volume": 1746.392952847832,
"volume_molar": 6.335556737543185,
"formula_full": "Na24 B52 O90",
"formula_reduced": "Na12B26O45",
"formula_anonymous": "A12B26C45",
"energy": -1280.20044748,
"energy_per_atom": -7.712050888433735,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1218.37044748,
"band_gap": 4.7415,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007162,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.246000Z",
"spacegroup": 9
},
{
"id": "mp-1180710",
"created_at": "2022-09-04T14:41:04.653764Z",
"structure_string": "Na24 B52 O90\n1.0\n9.309882 0.000000 -2.540173\n-0.859818 10.237355 -3.151283\n0.006845 0.011093 18.355802\nNa B O\n24 52 90\ndirect\n0.389379 0.309197 0.909799 Na\n0.720347 0.324775 0.752971 Na\n0.589759 0.834124 0.406269 Na\n0.305129 0.197227 0.399466 Na\n0.032624 0.824775 0.752971 Na\n0.816511 0.334124 0.406269 Na\n0.694871 0.797761 0.600534 Na\n0.035056 0.222286 0.911034 Na\n0.504216 0.299181 0.255425 Na\n0.964944 0.311252 0.088966 Na\n0.495784 0.043756 0.744575 Na\n0.479580 0.899397 0.090201 Na\n0.279653 0.571804 0.247029 Na\n0.094337 0.697227 0.399466 Na\n0.520420 0.809197 0.909799 Na\n0.751209 0.799181 0.255425 Na\n0.875979 0.722286 0.911034 Na\n0.905663 0.297761 0.600534 Na\n0.248791 0.543756 0.744575 Na\n0.967376 0.071804 0.247029 Na\n0.410241 0.427855 0.593731 Na\n0.183489 0.927855 0.593731 Na\n0.610621 0.399397 0.090201 Na\n0.124021 0.811252 0.088966 Na\n0.920565 0.015406 0.047419 B\n0.603317 0.230600 0.540330 B\n0.791115 0.854591 0.087344 B\n0.567283 0.037144 0.308385 B\n0.431316 0.162176 0.605968 B\n0.106430 0.433935 0.535000 B\n0.582997 0.586813 0.765619 B\n0.893570 0.898935 0.465000 B\n0.690748 0.793623 0.771051 B\n0.062987 0.190270 0.459670 B\n0.817378 0.321194 0.234381 B\n0.428571 0.933935 0.535000 B\n0.417003 0.821194 0.234381 B\n0.182622 0.086813 0.765619 B\n0.660885 0.072353 0.611333 B\n0.339115 0.461020 0.388667 B\n0.269735 0.152280 0.129384 B\n0.741102 0.537144 0.308385 B\n0.919095 0.087966 0.697031 B\n0.777936 0.587966 0.697031 B\n0.080905 0.390936 0.302969 B\n0.639631 0.118102 0.986288 B\n0.380916 0.598867 0.123064 B\n0.873146 0.467987 0.952581 B\n0.432717 0.728759 0.691615 B\n0.257851 0.975803 0.876936 B\n0.619084 0.475803 0.876936 B\n0.174652 0.662176 0.605968 B\n0.703771 0.267247 0.912656 B\n0.950448 0.572353 0.611333 B\n0.568684 0.556208 0.394032 B\n0.296229 0.354591 0.087344 B\n0.258898 0.228759 0.691615 B\n0.346658 0.618102 0.986288 B\n0.360369 0.131814 0.013712 B\n0.730265 0.022896 0.870616 B\n0.919697 0.522572 0.228949 B\n0.079435 0.967987 0.952581 B\n0.742149 0.098867 0.123064 B\n0.396683 0.690270 0.459670 B\n0.080303 0.293623 0.771051 B\n0.571429 0.398935 0.465000 B\n0.222064 0.890936 0.302969 B\n0.140352 0.522896 0.870616 B\n0.825348 0.056208 0.394032 B\n0.937013 0.730600 0.540330 B\n0.859648 0.652280 0.129384 B\n0.309252 0.022572 0.228949 B\n0.653342 0.631814 0.013712 B\n0.208885 0.767247 0.912656 B\n0.049552 0.961020 0.388667 B\n0.126854 0.515406 0.047419 B\n0.656535 0.714418 0.817344 O\n0.323543 0.803800 0.287194 O\n0.950784 0.597038 0.179122 O\n0.919276 0.174819 0.454687 O\n0.878859 0.783797 0.140391 O\n0.890593 0.887786 0.042800 O\n0.696027 0.107476 0.353372 O\n0.263137 0.002317 0.805197 O\n0.555087 0.902176 0.289633 O\n0.785612 0.023422 0.656322 O\n0.605288 0.333387 0.865689 O\n0.870710 0.523422 0.656322 O\n0.963650 0.303800 0.287194 O\n0.736863 0.197120 0.194803 O\n0.353395 0.812045 0.494074 O\n0.140679 0.312045 0.494074 O\n0.331160 0.738387 0.973409 O\n0.292500 0.588942 0.428157 O\n1.000000 0.046120 1.000000 O\n0.135657 0.088942 0.428157 O\n0.152207 0.387786 0.042800 O\n0.563951 0.551729 0.944642 O\n0.129290 0.867100 0.343678 O\n0.785155 0.723965 0.721270 O\n0.080724 0.720132 0.545313 O\n0.619308 0.107086 0.055358 O\n0.707500 0.160785 0.571843 O\n0.535411 0.674819 0.454687 O\n0.738468 0.143406 0.859609 O\n0.542060 0.502317 0.805197 O\n0.219925 0.618591 0.098061 O\n0.214388 0.367100 0.343678 O\n0.673988 0.008201 0.931186 O\n0.936116 0.223965 0.721270 O\n0.026462 0.903321 0.451744 O\n0.343465 0.897074 0.182656 O\n0.642249 0.238387 0.973409 O\n0.878136 0.118591 0.098061 O\n0.214845 0.002695 0.278730 O\n0.771662 0.917916 0.820878 O\n0.908296 0.983161 0.340612 O\n0.091704 0.642548 0.659388 O\n0.380692 0.051729 0.944642 O\n0.109407 0.844986 0.957200 O\n0.734546 0.402176 0.289633 O\n0.121141 0.643406 0.859609 O\n0.436049 0.607086 0.055358 O\n0.839191 0.397074 0.182656 O\n0.257198 0.508201 0.931186 O\n0.432317 0.483161 0.340612 O\n0.425282 0.403321 0.451744 O\n0.739599 0.967698 0.134311 O\n0.657345 0.607476 0.353372 O\n0.121864 0.020531 0.901939 O\n0.457940 0.697120 0.194803 O\n0.864343 0.660785 0.571843 O\n0.646605 0.317970 0.505926 O\n0.326012 0.077014 0.068814 O\n0.835138 0.603313 0.283502 O\n0.036350 0.016606 0.712806 O\n0.063884 0.502695 0.278730 O\n0.464589 0.220132 0.545313 O\n0.228338 0.097038 0.179122 O\n1.000000 0.546120 1.000000 O\n0.668840 0.764978 0.026591 O\n0.786852 0.970091 0.437084 O\n0.650232 0.470091 0.437084 O\n0.973538 0.451577 0.548256 O\n0.574718 0.951577 0.548256 O\n0.742802 0.577014 0.068814 O\n0.265454 0.112543 0.710367 O\n0.349768 0.033008 0.562916 O\n0.444913 0.612543 0.710367 O\n0.859321 0.817970 0.505926 O\n0.394712 0.467698 0.134311 O\n0.551636 0.819811 0.716498 O\n0.567683 0.142548 0.659388 O\n0.780075 0.520531 0.901939 O\n0.213148 0.533008 0.562916 O\n0.260401 0.833387 0.865689 O\n0.357751 0.264978 0.026591 O\n0.676457 0.516606 0.712806 O\n0.303973 0.754104 0.646628 O\n0.448364 0.103313 0.283502 O\n0.847793 0.344986 0.957200 O\n0.164862 0.319811 0.716498 O\n0.342655 0.254104 0.646628 O\n0.160809 0.214418 0.817344 O\n0.049216 0.417916 0.820878 O\n0.261532 0.283797 0.140391 O\n",
"nsites": 166,
"nelements": 3,
"elements": [
"Na",
"B",
"O"
],
"chemical_system": "B-Na-O",
"density": 2.4233270237117233,
"density_atomic": 0.09485752973002784,
"volume": 1749.9928626904934,
"volume_molar": 6.348616474769581,
"formula_full": "Na24 B52 O90",
"formula_reduced": "Na12B26O45",
"formula_anonymous": "A12B26C45",
"energy": -1280.27449725,
"energy_per_atom": -7.712496971385542,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1218.44449725,
"band_gap": 4.6485,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.5e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:13.276000Z",
"spacegroup": 45
}
]
}