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=41",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=39",
"results": [
{
"id": "mp-662605",
"created_at": "2022-09-04T14:39:12.163267Z",
"structure_string": "Na24 Si48 O108\n1.0\n9.437203 0.000000 0.000000\n0.000000 10.994783 0.000000\n0.000000 0.080424 19.420307\nNa Si O\n24 48 108\ndirect\n0.536558 0.483625 0.615939 Na\n0.551353 0.438239 0.204407 Na\n0.458126 0.669698 0.072542 Na\n0.463442 0.516375 0.384061 Na\n0.041874 0.169698 0.572542 Na\n0.044675 0.563615 0.386082 Na\n0.976624 0.427414 0.227766 Na\n0.541874 0.330302 0.927458 Na\n0.473807 0.105078 0.577283 Na\n0.948647 0.938239 0.704407 Na\n0.963442 0.983625 0.115939 Na\n0.026193 0.605078 0.077283 Na\n0.955325 0.436385 0.613918 Na\n0.023376 0.572586 0.772234 Na\n0.036558 0.016375 0.884061 Na\n0.448647 0.561761 0.795593 Na\n0.455325 0.063615 0.886082 Na\n0.526193 0.894922 0.422717 Na\n0.544675 0.936385 0.113918 Na\n0.523376 0.927414 0.727766 Na\n0.051353 0.061761 0.295593 Na\n0.973807 0.394922 0.922717 Na\n0.958126 0.830302 0.427458 Na\n0.476624 0.072586 0.272234 Na\n0.997344 0.272226 0.758431 Si\n0.235400 0.781017 0.803279 Si\n0.756676 0.876011 0.839450 Si\n0.999378 0.282238 0.079029 Si\n0.494771 0.781129 0.912982 Si\n0.740758 0.663240 0.153212 Si\n0.727808 0.440346 0.043453 Si\n0.772192 0.940346 0.543453 Si\n0.261290 0.693377 0.482639 Si\n0.724550 0.441383 0.754447 Si\n0.264600 0.281017 0.303279 Si\n0.739220 0.596436 0.509709 Si\n0.743324 0.376011 0.339450 Si\n0.224550 0.058617 0.745553 Si\n0.499378 0.217762 0.420971 Si\n0.759242 0.163240 0.653212 Si\n0.260780 0.403564 0.490291 Si\n0.241874 0.849249 0.155400 Si\n0.239220 0.903564 0.990291 Si\n0.774790 0.067376 0.393310 Si\n0.764600 0.218983 0.196721 Si\n0.497344 0.227774 0.741569 Si\n0.240758 0.836760 0.346788 Si\n0.758126 0.150751 0.844600 Si\n0.725210 0.567376 0.893310 Si\n0.735400 0.718983 0.696721 Si\n0.741874 0.650751 0.344600 Si\n0.738710 0.306623 0.517361 Si\n0.256676 0.623989 0.660550 Si\n0.274790 0.432624 0.106690 Si\n0.238710 0.193377 0.982639 Si\n0.258126 0.349249 0.655400 Si\n0.005229 0.281129 0.412982 Si\n0.243324 0.123989 0.160550 Si\n0.227808 0.059654 0.456547 Si\n0.760780 0.096436 0.009709 Si\n0.272192 0.559654 0.956547 Si\n0.259242 0.336760 0.846788 Si\n0.994771 0.718871 0.587018 Si\n0.502656 0.772226 0.258431 Si\n0.002656 0.727774 0.241569 Si\n0.000622 0.717762 0.920971 Si\n0.500622 0.782238 0.579029 Si\n0.761290 0.806623 0.017361 Si\n0.275450 0.558617 0.245553 Si\n0.505229 0.218871 0.087018 Si\n0.225210 0.932624 0.606690 Si\n0.775450 0.941383 0.254447 Si\n0.890179 0.170293 0.375725 O\n0.606614 0.354582 0.720419 O\n0.389593 0.256614 0.666979 O\n0.808998 0.000667 0.467248 O\n0.110004 0.824233 0.294112 O\n0.606339 0.224244 0.166082 O\n0.105487 0.835056 0.957483 O\n0.891866 0.597878 0.881301 O\n0.897352 0.690633 0.316829 O\n0.397396 0.102703 0.125991 O\n0.687357 0.456563 0.837241 O\n0.102604 0.602703 0.625991 O\n0.190492 0.922562 0.781466 O\n0.808855 0.015917 0.816208 O\n0.110407 0.756614 0.166979 O\n0.897396 0.397297 0.374009 O\n0.393791 0.097859 0.458625 O\n0.391866 0.902122 0.618699 O\n0.187357 0.043437 0.662759 O\n0.106188 0.370100 0.813067 O\n0.691002 0.500667 0.967248 O\n0.107544 0.718472 0.845496 O\n0.606209 0.902141 0.541375 O\n0.193790 0.956519 0.395661 O\n0.689749 0.450845 0.512431 O\n0.613891 0.332467 0.048657 O\n0.393386 0.645418 0.279581 O\n0.602648 0.190633 0.816829 O\n0.612271 0.330839 0.385156 O\n0.102648 0.309367 0.683171 O\n0.606188 0.129900 0.686933 O\n0.806210 0.043481 0.604339 O\n0.898838 0.283356 0.490252 O\n0.889996 0.175767 0.705888 O\n0.768063 0.641643 0.429358 O\n0.810251 0.950845 0.012431 O\n0.106614 0.145418 0.779581 O\n0.389996 0.324233 0.794112 O\n0.231937 0.358357 0.570642 O\n0.268063 0.858357 0.070642 O\n0.111291 0.592831 0.262023 O\n0.746304 0.806973 0.765186 O\n0.610004 0.675767 0.205888 O\n0.111861 0.285736 0.004172 O\n0.385271 0.898246 0.946876 O\n0.109821 0.829707 0.624275 O\n0.392456 0.218472 0.345496 O\n0.610407 0.743386 0.333021 O\n0.191002 0.999333 0.532752 O\n0.690492 0.577438 0.718534 O\n0.608134 0.097878 0.381301 O\n0.394513 0.335056 0.457483 O\n0.388709 0.092831 0.762023 O\n0.258356 0.215945 0.897837 O\n0.893386 0.854582 0.220419 O\n0.312643 0.543437 0.162759 O\n0.893791 0.402141 0.041375 O\n0.114729 0.398246 0.446876 O\n0.390179 0.329707 0.124275 O\n0.888709 0.407169 0.737977 O\n0.387729 0.669161 0.614844 O\n0.812643 0.956563 0.337241 O\n0.758356 0.284055 0.602163 O\n0.398838 0.216644 0.009748 O\n0.691145 0.515917 0.316208 O\n0.885271 0.601754 0.553124 O\n0.611861 0.214264 0.495828 O\n0.310251 0.549155 0.487569 O\n0.887729 0.830839 0.885156 O\n0.605487 0.664944 0.542517 O\n0.601162 0.783356 0.990252 O\n0.607544 0.781528 0.654504 O\n0.893661 0.724244 0.666082 O\n0.614729 0.101754 0.053124 O\n0.753696 0.306973 0.265186 O\n0.309508 0.422562 0.281466 O\n0.889593 0.243386 0.833021 O\n0.693790 0.543481 0.104339 O\n0.393661 0.775756 0.833918 O\n0.112271 0.169161 0.114844 O\n0.306210 0.456519 0.895661 O\n0.108134 0.402122 0.118699 O\n0.393812 0.870100 0.313067 O\n0.191145 0.984083 0.183792 O\n0.731937 0.141643 0.929358 O\n0.397352 0.809367 0.183171 O\n0.253696 0.193027 0.234814 O\n0.106339 0.275756 0.333918 O\n0.388139 0.785736 0.504172 O\n0.386109 0.667533 0.951343 O\n0.888139 0.714264 0.995828 O\n0.602604 0.897297 0.874009 O\n0.106209 0.597859 0.958625 O\n0.609821 0.670293 0.875725 O\n0.886109 0.832467 0.548657 O\n0.894513 0.164944 0.042517 O\n0.809508 0.077438 0.218534 O\n0.308855 0.484083 0.683792 O\n0.113891 0.167533 0.451343 O\n0.611291 0.907169 0.237977 O\n0.189749 0.049155 0.987569 O\n0.308998 0.499333 0.032752 O\n0.101162 0.716644 0.509748 O\n0.892456 0.281528 0.154504 O\n0.741644 0.784055 0.102163 O\n0.246304 0.693027 0.734814 O\n0.241644 0.715945 0.397837 O\n0.893812 0.629900 0.186933 O\n",
"nsites": 180,
"nelements": 3,
"elements": [
"Na",
"Si",
"O"
],
"chemical_system": "Na-O-Si",
"density": 2.9895486474916035,
"density_atomic": 0.08932776226918449,
"volume": 2015.051037073777,
"volume_molar": 6.741622768801258,
"formula_full": "Na24 Si48 O108",
"formula_reduced": "Na2Si4O9",
"formula_anonymous": "A2B4C9",
"energy": -1364.72204754,
"energy_per_atom": -7.581789153,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1290.52604754,
"band_gap": 4.810700000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003073,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.873000Z",
"spacegroup": 14
},
{
"id": "mp-1202667",
"created_at": "2022-09-04T14:40:58.846634Z",
"structure_string": "Ni4 P8 H104 C32 S16 N8 O8\n1.0\n10.278453 0.000000 -1.801770\n0.000000 13.815360 0.000000\n-0.183528 0.000000 15.015934\nNi P H C S N O\n4 8 104 32 16 8 8\ndirect\n0.006747 0.290434 0.279462 Ni\n0.506747 0.209566 0.779462 Ni\n0.993253 0.709566 0.720538 Ni\n0.493253 0.790434 0.220538 Ni\n0.958553 0.087507 0.204134 P\n0.458553 0.412493 0.704134 P\n0.041447 0.912493 0.795866 P\n0.541447 0.587507 0.295866 P\n0.043178 0.502134 0.325224 P\n0.543178 0.997866 0.825224 P\n0.956822 0.497866 0.674776 P\n0.456822 0.002134 0.174776 P\n0.124654 0.045282 0.961629 H\n0.624654 0.454718 0.461629 H\n0.875346 0.954718 0.038371 H\n0.375346 0.545282 0.538371 H\n0.112915 0.103030 0.059659 H\n0.612915 0.396970 0.559659 H\n0.887085 0.896970 0.940341 H\n0.387085 0.603030 0.440341 H\n0.260023 0.089700 0.031589 H\n0.760023 0.410300 0.531589 H\n0.739977 0.910300 0.968411 H\n0.239977 0.589700 0.468411 H\n0.767509 0.621323 0.425749 H\n0.267509 0.878677 0.925749 H\n0.232491 0.378677 0.574251 H\n0.732491 0.121323 0.074251 H\n0.934273 0.613623 0.445196 H\n0.434273 0.886377 0.945196 H\n0.065727 0.386377 0.554804 H\n0.565727 0.113623 0.054804 H\n0.849100 0.623516 0.532466 H\n0.349100 0.876484 0.032466 H\n0.150900 0.376484 0.467534 H\n0.650900 0.123516 0.967534 H\n0.051195 0.932810 0.246389 H\n0.551195 0.567190 0.746389 H\n0.948805 0.067190 0.753611 H\n0.448805 0.432810 0.253611 H\n0.885003 0.943126 0.260059 H\n0.385003 0.556874 0.760059 H\n0.114997 0.056874 0.739941 H\n0.614997 0.443126 0.239941 H\n0.127699 0.020110 0.390918 H\n0.627699 0.479890 0.890918 H\n0.872301 0.979890 0.609082 H\n0.372301 0.520110 0.109082 H\n0.018876 0.928336 0.413472 H\n0.518876 0.571664 0.913472 H\n0.981124 0.071664 0.586528 H\n0.481124 0.428336 0.086528 H\n0.965032 0.050304 0.400622 H\n0.465032 0.449696 0.900622 H\n0.034968 0.949696 0.599378 H\n0.534968 0.550304 0.099378 H\n0.037569 0.212477 0.941288 H\n0.537569 0.287523 0.441288 H\n0.962431 0.787523 0.058712 H\n0.462431 0.712477 0.558712 H\n0.177838 0.189420 0.893001 H\n0.677838 0.310580 0.393001 H\n0.822162 0.810580 0.106999 H\n0.322162 0.689420 0.606999 H\n0.198168 0.347765 0.977143 H\n0.698168 0.152235 0.477143 H\n0.801832 0.652235 0.022857 H\n0.301832 0.847765 0.522857 H\n0.321360 0.265134 0.026678 H\n0.821360 0.234866 0.526678 H\n0.678640 0.734866 0.973322 H\n0.178640 0.765134 0.473322 H\n0.184627 0.286083 0.079359 H\n0.684627 0.213917 0.579359 H\n0.815373 0.713917 0.920641 H\n0.315373 0.786083 0.420641 H\n0.108469 0.618482 0.227526 H\n0.608469 0.881518 0.727526 H\n0.891531 0.381518 0.772474 H\n0.391531 0.118482 0.272474 H\n0.935899 0.619708 0.223120 H\n0.435899 0.880292 0.723120 H\n0.064101 0.380292 0.776880 H\n0.564101 0.119708 0.276880 H\n0.997933 0.561640 0.074274 H\n0.497933 0.938360 0.574274 H\n0.002067 0.438360 0.925726 H\n0.502067 0.061640 0.425726 H\n0.909928 0.472500 0.123714 H\n0.409928 0.027500 0.623714 H\n0.090072 0.527500 0.876286 H\n0.590072 0.972500 0.376286 H\n0.081836 0.462500 0.133599 H\n0.581836 0.037500 0.633599 H\n0.918164 0.537500 0.866401 H\n0.418164 0.962500 0.366401 H\n0.874165 0.773506 0.395156 H\n0.374165 0.726494 0.895156 H\n0.125835 0.226494 0.604844 H\n0.625835 0.273506 0.104844 H\n0.948961 0.774792 0.512184 H\n0.448961 0.725208 0.012184 H\n0.051039 0.225208 0.487816 H\n0.551039 0.274792 0.987816 H\n0.750602 0.879974 0.484656 H\n0.250602 0.620026 0.984656 H\n0.249398 0.120026 0.515344 H\n0.749398 0.379974 0.015344 H\n0.726151 0.780957 0.554955 H\n0.226151 0.719043 0.054955 H\n0.273849 0.219043 0.445045 H\n0.773849 0.280957 0.945045 H\n0.653661 0.780292 0.436904 H\n0.153661 0.719708 0.936904 H\n0.346339 0.219708 0.563096 H\n0.846339 0.280292 0.063096 H\n0.981408 0.978535 0.274177 C\n0.481408 0.521465 0.774177 C\n0.018592 0.021465 0.725823 C\n0.518592 0.478535 0.225823 C\n0.026028 0.995522 0.375608 C\n0.526028 0.504478 0.875608 C\n0.973972 0.004478 0.624392 C\n0.473972 0.495522 0.124392 C\n0.143007 0.198283 0.957158 C\n0.643007 0.301717 0.457158 C\n0.856993 0.801717 0.042842 C\n0.356993 0.698283 0.542842 C\n0.215938 0.279005 0.013767 C\n0.715938 0.220995 0.513767 C\n0.784062 0.720995 0.986233 C\n0.284062 0.779005 0.486233 C\n0.020663 0.572746 0.220561 C\n0.520663 0.927254 0.720561 C\n0.979337 0.427254 0.779439 C\n0.479337 0.072746 0.279439 C\n0.001299 0.513851 0.133141 C\n0.501299 0.986149 0.633141 C\n0.998701 0.486149 0.866859 C\n0.498701 0.013851 0.366859 C\n0.861166 0.753695 0.463692 C\n0.361166 0.746305 0.963692 C\n0.138834 0.246305 0.536308 C\n0.638834 0.253695 0.036308 C\n0.740102 0.801043 0.486645 C\n0.240102 0.698957 0.986645 C\n0.259898 0.198957 0.513355 C\n0.759898 0.301043 0.013355 C\n0.830626 0.177554 0.252001 S\n0.330626 0.322446 0.752001 S\n0.169374 0.822446 0.747999 S\n0.669374 0.677554 0.247999 S\n0.127576 0.168403 0.226096 S\n0.627576 0.331597 0.726096 S\n0.872424 0.831597 0.773904 S\n0.372424 0.668403 0.273904 S\n0.881003 0.416188 0.320849 S\n0.381003 0.083812 0.820849 S\n0.118997 0.583812 0.679151 S\n0.618997 0.916188 0.179151 S\n0.187566 0.401426 0.322666 S\n0.687566 0.098574 0.822666 S\n0.812434 0.598574 0.677334 S\n0.312434 0.901426 0.177334 S\n0.160987 0.102773 0.005175 N\n0.660987 0.397227 0.505175 N\n0.839013 0.897227 0.994825 N\n0.339013 0.602773 0.494825 N\n0.852827 0.645836 0.466452 N\n0.352827 0.854164 0.966452 N\n0.147173 0.354164 0.533548 N\n0.647173 0.145836 0.033548 N\n0.915874 0.057431 0.104475 O\n0.415874 0.442569 0.604475 O\n0.084126 0.942569 0.895525 O\n0.584126 0.557431 0.395525 O\n0.070518 0.571435 0.406294 O\n0.570518 0.928565 0.906294 O\n0.929482 0.428565 0.593706 O\n0.429482 0.071435 0.093706 O\n",
"nsites": 180,
"nelements": 7,
"elements": [
"Ni",
"P",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-Ni-O-P-S",
"density": 1.3461151324100342,
"density_atomic": 0.08459830653148935,
"volume": 2127.702165444648,
"volume_molar": 7.118512186480266,
"formula_full": "Ni4 P8 H104 C32 S16 N8 O8",
"formula_reduced": "NiP2H26C8S4(NO)2",
"formula_anonymous": "AB2C2D2E4F8G26",
"energy": -963.65231336,
"energy_per_atom": -5.353623963111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -937.05631336,
"band_gap": 1.8343000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.728000Z",
"spacegroup": 14
},
{
"id": "mp-600083",
"created_at": "2022-09-04T14:44:40.720439Z",
"structure_string": "Si60 O120\n1.0\n7.627858 0.000000 0.000000\n0.000000 18.274276 0.000000\n0.000000 0.000000 26.114808\nSi O\n60 120\ndirect\n0.296739 0.416442 0.912448 Si\n0.796739 0.083558 0.087552 Si\n0.203261 0.916442 0.087552 Si\n0.703261 0.583558 0.912448 Si\n0.203261 0.083558 0.087552 Si\n0.703261 0.416442 0.912448 Si\n0.296739 0.583558 0.912448 Si\n0.796739 0.916442 0.087552 Si\n0.297237 0.225381 0.144310 Si\n0.797237 0.274619 0.855690 Si\n0.202763 0.725381 0.855690 Si\n0.702763 0.774619 0.144310 Si\n0.202763 0.274619 0.855690 Si\n0.702763 0.225381 0.144310 Si\n0.297237 0.774619 0.144310 Si\n0.797237 0.725381 0.855690 Si\n0.295605 0.308803 0.246379 Si\n0.795605 0.191197 0.753621 Si\n0.204395 0.808803 0.753621 Si\n0.704395 0.691197 0.246379 Si\n0.204395 0.191197 0.753621 Si\n0.704395 0.308803 0.246379 Si\n0.295605 0.691197 0.246379 Si\n0.795605 0.808803 0.753621 Si\n0.204889 0.304829 0.361475 Si\n0.704889 0.195171 0.638525 Si\n0.295111 0.804829 0.638525 Si\n0.795111 0.695171 0.361475 Si\n0.295111 0.195171 0.638525 Si\n0.795111 0.304829 0.361475 Si\n0.204889 0.695171 0.361475 Si\n0.704889 0.804829 0.638525 Si\n0.295732 0.196148 0.452511 Si\n0.795732 0.303852 0.547489 Si\n0.204268 0.696148 0.547489 Si\n0.704268 0.803852 0.452511 Si\n0.204268 0.303852 0.547489 Si\n0.704268 0.196148 0.452511 Si\n0.295732 0.803852 0.452511 Si\n0.795732 0.696148 0.547489 Si\n0.000000 0.415233 0.995803 Si\n0.500000 0.084767 0.004197 Si\n0.500000 0.915233 0.004197 Si\n0.000000 0.584767 0.995803 Si\n0.000000 0.328946 0.102062 Si\n0.500000 0.171054 0.897938 Si\n0.500000 0.828946 0.897938 Si\n0.000000 0.671054 0.102062 Si\n0.000000 0.412962 0.204164 Si\n0.500000 0.087038 0.795836 Si\n0.500000 0.912962 0.795836 Si\n0.000000 0.587038 0.204164 Si\n0.500000 0.414427 0.397063 Si\n0.000000 0.085573 0.602937 Si\n0.000000 0.914427 0.602937 Si\n0.500000 0.585573 0.397063 Si\n0.500000 0.414629 0.520731 Si\n0.000000 0.085371 0.479269 Si\n0.000000 0.914629 0.479269 Si\n0.500000 0.585371 0.520731 Si\n0.825636 0.398957 0.961691 O\n0.325636 0.101043 0.038309 O\n0.674364 0.898957 0.038309 O\n0.174364 0.601043 0.961691 O\n0.674364 0.101043 0.038309 O\n0.174364 0.398957 0.961691 O\n0.825636 0.601043 0.961691 O\n0.325636 0.898957 0.038309 O\n0.000000 0.361137 0.044667 O\n0.500000 0.138863 0.955333 O\n0.500000 0.861137 0.955333 O\n0.000000 0.638863 0.044667 O\n0.000000 0.500000 0.015001 O\n0.500000 0.000000 0.984999 O\n0.825620 0.278809 0.110148 O\n0.325620 0.221191 0.889852 O\n0.674380 0.778809 0.889852 O\n0.174380 0.721191 0.110148 O\n0.674380 0.221191 0.889852 O\n0.174380 0.278809 0.110148 O\n0.825620 0.721191 0.110148 O\n0.325620 0.778809 0.889852 O\n0.000000 0.396355 0.142904 O\n0.500000 0.103645 0.857096 O\n0.500000 0.896355 0.857096 O\n0.000000 0.603645 0.142904 O\n0.824522 0.378207 0.230104 O\n0.324522 0.121793 0.769896 O\n0.675478 0.878207 0.769896 O\n0.175478 0.621793 0.230104 O\n0.675478 0.121793 0.769896 O\n0.175478 0.378207 0.230104 O\n0.824522 0.621793 0.230104 O\n0.324522 0.878207 0.769896 O\n0.000000 0.500000 0.214112 O\n0.500000 0.000000 0.785888 O\n0.500000 0.406671 0.929746 O\n0.000000 0.093329 0.070254 O\n0.000000 0.906671 0.070254 O\n0.500000 0.593329 0.929746 O\n0.252473 0.359893 0.865999 O\n0.752473 0.140107 0.134001 O\n0.247527 0.859893 0.134001 O\n0.747527 0.640107 0.865999 O\n0.247527 0.140107 0.134001 O\n0.747527 0.359893 0.865999 O\n0.252473 0.640107 0.865999 O\n0.752473 0.859893 0.134001 O\n0.262874 0.500000 0.892562 O\n0.762874 0.000000 0.107438 O\n0.237126 0.000000 0.107438 O\n0.737126 0.500000 0.892562 O\n0.270524 0.242548 0.205164 O\n0.770524 0.257452 0.794836 O\n0.229476 0.742548 0.794836 O\n0.729476 0.757452 0.205164 O\n0.229476 0.257452 0.794836 O\n0.729476 0.242548 0.205164 O\n0.270524 0.757452 0.205164 O\n0.770524 0.742548 0.794836 O\n0.500000 0.239988 0.128071 O\n0.000000 0.260012 0.871929 O\n0.000000 0.739988 0.871929 O\n0.500000 0.760012 0.128071 O\n0.500000 0.334566 0.247995 O\n0.000000 0.165434 0.752005 O\n0.000000 0.834566 0.752005 O\n0.500000 0.665434 0.247995 O\n0.235535 0.279365 0.302362 O\n0.735535 0.220635 0.697638 O\n0.264465 0.779365 0.697638 O\n0.764465 0.720635 0.302362 O\n0.264465 0.220635 0.697638 O\n0.764465 0.279365 0.302362 O\n0.235535 0.720635 0.302362 O\n0.735535 0.779365 0.697638 O\n0.324893 0.376116 0.373783 O\n0.824893 0.123884 0.626217 O\n0.175107 0.876116 0.626217 O\n0.675107 0.623884 0.373783 O\n0.175107 0.123884 0.626217 O\n0.675107 0.376116 0.373783 O\n0.324893 0.623884 0.373783 O\n0.824893 0.876116 0.626217 O\n0.500000 0.500000 0.380803 O\n0.000000 0.000000 0.619197 O\n0.500000 0.406021 0.458719 O\n0.000000 0.093979 0.541281 O\n0.000000 0.906021 0.541281 O\n0.500000 0.593979 0.458719 O\n0.325293 0.376358 0.544327 O\n0.825293 0.123642 0.455673 O\n0.174707 0.876358 0.455673 O\n0.674707 0.623642 0.544327 O\n0.174707 0.123642 0.455673 O\n0.674707 0.376358 0.544327 O\n0.325293 0.623642 0.544327 O\n0.825293 0.876358 0.455673 O\n0.500000 0.500000 0.536837 O\n0.000000 0.000000 0.463163 O\n0.259589 0.237612 0.398511 O\n0.759589 0.262388 0.601489 O\n0.240411 0.737612 0.601489 O\n0.740411 0.762388 0.398511 O\n0.240411 0.262388 0.601489 O\n0.740411 0.237612 0.398511 O\n0.259589 0.762388 0.398511 O\n0.759589 0.737612 0.601489 O\n0.000000 0.326075 0.370295 O\n0.500000 0.173925 0.629705 O\n0.500000 0.826075 0.629705 O\n0.000000 0.673925 0.370295 O\n0.500000 0.171612 0.455567 O\n0.000000 0.328388 0.544433 O\n0.000000 0.671612 0.544433 O\n0.500000 0.828388 0.455567 O\n0.250000 0.250000 0.500000 O\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n0.750000 0.750000 0.500000 O\n",
"nsites": 180,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.6444918937616182,
"density_atomic": 0.04944733482623824,
"volume": 3640.2366403069836,
"volume_molar": 12.178898582021192,
"formula_full": "Si60 O120",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1504.73031437,
"energy_per_atom": -8.359612857611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1422.29031437,
"band_gap": 5.5983,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002955,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.046000Z",
"spacegroup": 59
},
{
"id": "mp-1212978",
"created_at": "2022-09-04T14:43:06.451595Z",
"structure_string": "K14 Nb28 P18 O120\n1.0\n-0.000000 0.000000 -6.551507\n0.000000 -10.787074 0.000000\n-37.450442 0.000000 -0.000000\nK Nb P O\n14 28 18 120\ndirect\n0.456732 0.500000 0.750000 K\n0.543268 0.500000 0.250000 K\n0.966663 0.000000 0.388343 K\n0.033337 0.000000 0.611657 K\n0.966663 0.000000 0.111657 K\n0.033337 0.000000 0.888343 K\n0.755870 0.500000 0.392926 K\n0.244130 0.500000 0.607074 K\n0.755870 0.500000 0.107074 K\n0.244130 0.500000 0.892926 K\n0.274257 0.000000 0.750000 K\n0.725743 0.000000 0.250000 K\n-0.000000 0.000000 0.000000 K\n-0.000000 0.000000 0.500000 K\n0.519933 0.000000 0.946365 Nb\n0.480067 0.000000 0.053635 Nb\n0.519933 0.000000 0.553635 Nb\n0.480067 0.000000 0.446365 Nb\n0.954550 0.683572 0.750000 Nb\n0.045450 0.316428 0.250000 Nb\n0.954550 0.316428 0.750000 Nb\n0.045450 0.683572 0.250000 Nb\n0.743823 0.675657 0.945135 Nb\n0.256177 0.324343 0.054865 Nb\n0.743823 0.324343 0.554865 Nb\n0.256177 0.675657 0.054865 Nb\n0.256177 0.675657 0.445135 Nb\n0.743823 0.324343 0.945135 Nb\n0.256177 0.324343 0.445135 Nb\n0.743823 0.675657 0.554865 Nb\n0.753668 0.677686 0.842455 Nb\n0.246332 0.322314 0.157545 Nb\n0.753668 0.322314 0.657545 Nb\n0.246332 0.677686 0.157545 Nb\n0.246332 0.677686 0.342455 Nb\n0.753668 0.322314 0.842455 Nb\n0.246332 0.322314 0.342455 Nb\n0.753668 0.677686 0.657545 Nb\n0.544447 0.000000 0.841761 Nb\n0.455553 0.000000 0.158239 Nb\n0.544447 0.000000 0.658239 Nb\n0.455553 0.000000 0.341761 Nb\n0.754475 0.738184 0.460686 P\n0.245525 0.261816 0.539314 P\n0.754475 0.261816 0.039314 P\n0.245525 0.738184 0.539314 P\n0.245525 0.738184 0.960686 P\n0.754475 0.261816 0.460686 P\n0.245525 0.261816 0.960686 P\n0.754475 0.738184 0.039314 P\n0.772707 0.000000 0.750000 P\n0.227293 0.000000 0.250000 P\n0.746082 0.738214 0.324247 P\n0.253918 0.261786 0.675753 P\n0.746082 0.261786 0.175753 P\n0.253918 0.738214 0.675753 P\n0.253918 0.738214 0.824247 P\n0.746082 0.261786 0.324247 P\n0.253918 0.261786 0.824247 P\n0.746082 0.738214 0.175753 P\n0.431438 0.661999 0.947483 O\n0.568562 0.338001 0.052517 O\n0.431438 0.338001 0.552517 O\n0.568562 0.661999 0.052517 O\n0.568562 0.661999 0.447483 O\n0.431438 0.338001 0.947483 O\n0.568562 0.338001 0.447483 O\n0.431438 0.661999 0.552517 O\n0.789134 0.699564 0.285456 O\n0.210866 0.300436 0.714544 O\n0.789134 0.300436 0.214544 O\n0.210866 0.699564 0.714544 O\n0.210866 0.699564 0.785456 O\n0.789134 0.300436 0.285456 O\n0.210866 0.300436 0.785456 O\n0.789134 0.699564 0.214544 O\n0.933047 0.703656 0.348246 O\n0.066953 0.296344 0.651754 O\n0.933047 0.296344 0.151754 O\n0.066953 0.703656 0.651754 O\n0.066953 0.703656 0.848246 O\n0.933047 0.296344 0.348246 O\n0.066953 0.296344 0.848246 O\n0.933047 0.703656 0.151754 O\n0.298743 0.877165 0.827053 O\n0.701257 0.122835 0.172947 O\n0.298743 0.122835 0.672947 O\n0.701257 0.877165 0.172947 O\n0.701257 0.877165 0.327053 O\n0.298743 0.122835 0.827053 O\n0.701257 0.122835 0.327053 O\n0.298743 0.877165 0.672947 O\n0.632678 0.000000 0.783588 O\n0.367322 0.000000 0.216412 O\n0.632678 0.000000 0.716412 O\n0.367322 0.000000 0.283588 O\n0.917834 0.883938 0.750000 O\n0.082166 0.116062 0.250000 O\n0.917834 0.116062 0.750000 O\n0.082166 0.883938 0.250000 O\n0.945713 0.681937 0.442200 O\n0.054287 0.318063 0.557800 O\n0.945713 0.318063 0.057800 O\n0.054287 0.681937 0.557800 O\n0.054287 0.681937 0.942200 O\n0.945713 0.318063 0.442200 O\n0.054287 0.318063 0.942200 O\n0.945713 0.681937 0.057800 O\n0.464359 0.000000 0.890933 O\n0.535641 0.000000 0.109067 O\n0.464359 0.000000 0.609067 O\n0.535641 0.000000 0.390933 O\n0.723748 0.863311 0.846740 O\n0.276252 0.136689 0.153260 O\n0.723748 0.136689 0.653260 O\n0.276252 0.863311 0.153260 O\n0.276252 0.863311 0.346740 O\n0.723748 0.136689 0.846740 O\n0.276252 0.136689 0.346740 O\n0.723748 0.863311 0.653260 O\n0.774884 0.683228 0.789636 O\n0.225116 0.316772 0.210364 O\n0.774884 0.316772 0.710364 O\n0.225116 0.683228 0.210364 O\n0.225116 0.683228 0.289636 O\n0.774884 0.316772 0.789636 O\n0.225116 0.316772 0.289636 O\n0.774884 0.683228 0.710364 O\n0.704418 0.866403 0.941569 O\n0.295582 0.133597 0.058431 O\n0.704418 0.133597 0.558431 O\n0.295582 0.866403 0.058431 O\n0.295582 0.866403 0.441569 O\n0.704418 0.133597 0.941569 O\n0.295582 0.133597 0.441569 O\n0.704418 0.866403 0.558431 O\n0.735472 0.660622 0.895426 O\n0.264528 0.339378 0.104574 O\n0.735472 0.339378 0.604574 O\n0.264528 0.660622 0.104574 O\n0.264528 0.660622 0.395426 O\n0.735472 0.339378 0.895426 O\n0.264528 0.339378 0.395426 O\n0.735472 0.660622 0.604574 O\n0.788869 0.500000 0.840386 O\n0.211131 0.500000 0.159614 O\n0.788869 0.500000 0.659614 O\n0.211131 0.500000 0.340386 O\n0.739629 0.874002 0.448702 O\n0.260371 0.125998 0.551298 O\n0.739629 0.125998 0.051298 O\n0.260371 0.874002 0.551298 O\n0.260371 0.874002 0.948702 O\n0.739629 0.125998 0.448702 O\n0.260371 0.125998 0.948702 O\n0.739629 0.874002 0.051298 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.772299 0.726421 0.998790 O\n0.227701 0.273579 0.001210 O\n0.772299 0.273579 0.501210 O\n0.227701 0.726421 0.001210 O\n0.227701 0.726421 0.498790 O\n0.772299 0.273579 0.998790 O\n0.227701 0.273579 0.498790 O\n0.772299 0.726421 0.501210 O\n0.439952 0.661803 0.838666 O\n0.560048 0.338197 0.161334 O\n0.439952 0.338197 0.661334 O\n0.560048 0.661803 0.161334 O\n0.560048 0.661803 0.338666 O\n0.439952 0.338197 0.838666 O\n0.560048 0.338197 0.338666 O\n0.439952 0.661803 0.661334 O\n0.752461 0.500000 0.955658 O\n0.247539 0.500000 0.044342 O\n0.752461 0.500000 0.544342 O\n0.247539 0.500000 0.455658 O\n0.984484 0.500000 0.750000 O\n0.015516 0.500000 0.250000 O\n",
"nsites": 180,
"nelements": 4,
"elements": [
"K",
"Nb",
"P",
"O"
],
"chemical_system": "K-Nb-O-P",
"density": 3.5299070005546107,
"density_atomic": 0.06800967351125169,
"volume": 2646.682313071542,
"volume_molar": 8.854829686844008,
"formula_full": "K14 Nb28 P18 O120",
"formula_reduced": "K7Nb14(P3O20)3",
"formula_anonymous": "A7B9C14D60",
"energy": -1515.9035751400002,
"energy_per_atom": -8.421686528555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1433.46357514,
"band_gap": 0.0907999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0049603,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.531000Z",
"spacegroup": 51
},
{
"id": "mp-24830",
"created_at": "2022-09-04T14:44:41.869413Z",
"structure_string": "Si4 P12 H116 C40 Br4 N4\n1.0\n11.265736 0.000000 0.000000\n0.000000 11.959200 0.000000\n0.000000 3.067535 15.067900\nSi P H C Br N\n4 12 116 40 4 4\ndirect\n0.599738 0.748541 0.091744 Si\n0.900262 0.248541 0.091744 Si\n0.099738 0.751459 0.908256 Si\n0.400262 0.251459 0.908256 Si\n0.926487 0.339116 0.268203 P\n0.455566 0.726154 0.367768 P\n0.044434 0.226154 0.367768 P\n0.544434 0.273846 0.632232 P\n0.955566 0.773846 0.632232 P\n0.726063 0.757145 0.752811 P\n0.773937 0.257145 0.752811 P\n0.273937 0.242855 0.247189 P\n0.573513 0.839116 0.268203 P\n0.073513 0.660884 0.731797 P\n0.426487 0.160884 0.731797 P\n0.226063 0.742855 0.247189 P\n0.524759 0.591532 0.021378 H\n0.024759 0.908468 0.978622 H\n0.475241 0.408468 0.978622 H\n0.975241 0.091532 0.021378 H\n0.404280 0.659287 0.065044 H\n0.904280 0.840713 0.934956 H\n0.595720 0.340713 0.934956 H\n0.095720 0.159287 0.065044 H\n0.495464 0.560452 0.136824 H\n0.995464 0.939548 0.863176 H\n0.504536 0.439548 0.863176 H\n0.004536 0.060452 0.136824 H\n0.782172 0.642337 0.060984 H\n0.282172 0.857663 0.939016 H\n0.217828 0.357663 0.939016 H\n0.717828 0.142337 0.060984 H\n0.750033 0.617259 0.176322 H\n0.250033 0.882741 0.823678 H\n0.249967 0.382741 0.823678 H\n0.749967 0.117259 0.176322 H\n0.819212 0.747099 0.123650 H\n0.319212 0.752901 0.876350 H\n0.180788 0.252901 0.876350 H\n0.680788 0.247099 0.123650 H\n0.515075 0.895080 0.968725 H\n0.015075 0.604920 0.031275 H\n0.484925 0.104920 0.031275 H\n0.984925 0.395080 0.968725 H\n0.068380 0.172823 0.523841 H\n0.568380 0.327177 0.476159 H\n0.931620 0.827177 0.476159 H\n0.431620 0.672823 0.523841 H\n0.914963 0.198763 0.493763 H\n0.414963 0.301237 0.506237 H\n0.085037 0.801237 0.506237 H\n0.585037 0.698763 0.493763 H\n0.016015 0.317412 0.492768 H\n0.516015 0.182588 0.507232 H\n0.983985 0.682588 0.507232 H\n0.483985 0.817412 0.492768 H\n0.634325 0.821663 0.928897 H\n0.134325 0.678337 0.071103 H\n0.365675 0.178337 0.071103 H\n0.865675 0.321663 0.928897 H\n0.242893 0.204330 0.405518 H\n0.742893 0.295670 0.594482 H\n0.757107 0.795670 0.594482 H\n0.257107 0.704330 0.405518 H\n0.210767 0.352008 0.365297 H\n0.710767 0.147992 0.634703 H\n0.789233 0.647992 0.634703 H\n0.289233 0.852008 0.365297 H\n0.663881 0.928526 0.990984 H\n0.163881 0.571474 0.009016 H\n0.336119 0.071474 0.009016 H\n0.836119 0.428526 0.990984 H\n0.717173 0.363461 0.272025 H\n0.217173 0.136539 0.727975 H\n0.282827 0.636539 0.727975 H\n0.782827 0.863461 0.272025 H\n0.778460 0.349284 0.380901 H\n0.278460 0.150716 0.619099 H\n0.221540 0.650716 0.619099 H\n0.721540 0.849284 0.380901 H\n0.756942 0.224500 0.333091 H\n0.256942 0.275500 0.666909 H\n0.243058 0.775500 0.666909 H\n0.743058 0.724500 0.333091 H\n0.547352 0.990374 0.350295 H\n0.047352 0.509626 0.649705 H\n0.452648 0.009626 0.649705 H\n0.952648 0.490374 0.350295 H\n0.299512 0.378902 0.109164 H\n0.799512 0.121098 0.890836 H\n0.700488 0.621098 0.890836 H\n0.200488 0.878902 0.109164 H\n0.279556 0.454437 0.197188 H\n0.779556 0.045563 0.802812 H\n0.720444 0.545563 0.802812 H\n0.220444 0.954437 0.197188 H\n0.155115 0.389603 0.152894 H\n0.655115 0.110397 0.847106 H\n0.844885 0.610397 0.847106 H\n0.344885 0.889603 0.152894 H\n0.434837 0.994588 0.265649 H\n0.934837 0.505412 0.734351 H\n0.565163 0.005412 0.734351 H\n0.065163 0.494588 0.265649 H\n0.487579 0.259898 0.226141 H\n0.987579 0.240102 0.773859 H\n0.512421 0.740102 0.773859 H\n0.012421 0.759898 0.226141 H\n0.453079 0.197705 0.338152 H\n0.953079 0.302295 0.661848 H\n0.546921 0.802295 0.661848 H\n0.046921 0.697705 0.338152 H\n0.439895 0.348948 0.300066 H\n0.939895 0.151052 0.699934 H\n0.560105 0.651052 0.699934 H\n0.060105 0.848948 0.300066 H\n0.581907 0.041755 0.235600 H\n0.081907 0.458245 0.764400 H\n0.418093 0.958245 0.764400 H\n0.918093 0.541755 0.235600 H\n0.085354 0.028098 0.395719 H\n0.585354 0.471902 0.604281 H\n0.914646 0.971902 0.604281 H\n0.414646 0.528098 0.395719 H\n0.041815 0.079594 0.281794 H\n0.541815 0.420406 0.718206 H\n0.958185 0.920406 0.718206 H\n0.458185 0.579594 0.281794 H\n0.930530 0.056785 0.369144 H\n0.430530 0.443215 0.630856 H\n0.069470 0.943215 0.630856 H\n0.569470 0.556785 0.369144 H\n0.971042 0.479557 0.282096 C\n0.471042 0.020443 0.717904 C\n0.028958 0.520443 0.717904 C\n0.528958 0.979557 0.282096 C\n0.477411 0.582846 0.351154 C\n0.977411 0.917154 0.648846 C\n0.522589 0.417154 0.648846 C\n0.022589 0.082846 0.351154 C\n0.072005 0.765313 0.281789 C\n0.572005 0.734687 0.718211 C\n0.927995 0.234687 0.718211 C\n0.427995 0.265313 0.281789 C\n0.250365 0.880487 0.170411 C\n0.750365 0.619513 0.829589 C\n0.749635 0.119513 0.829589 C\n0.249635 0.380487 0.170411 C\n0.003851 0.129462 0.077577 C\n0.396455 0.141946 0.014706 C\n0.103545 0.641946 0.014706 C\n0.603545 0.858054 0.985294 C\n0.718917 0.815365 0.319300 C\n0.218917 0.684635 0.680700 C\n0.281083 0.184635 0.680700 C\n0.781083 0.315365 0.319300 C\n0.300716 0.765638 0.351182 C\n0.800716 0.734362 0.648818 C\n0.699284 0.234362 0.648818 C\n0.199284 0.265638 0.351182 C\n0.493645 0.730165 0.481065 C\n0.993645 0.769835 0.518935 C\n0.506355 0.269835 0.518935 C\n0.006355 0.230165 0.481065 C\n0.747835 0.183266 0.115201 C\n0.247835 0.316734 0.884799 C\n0.252165 0.816734 0.884799 C\n0.752165 0.683266 0.115201 C\n0.496149 0.629462 0.077577 C\n0.996149 0.870538 0.922423 C\n0.503851 0.370538 0.922423 C\n0.896455 0.358054 0.985294 C\n0.273452 0.986476 0.512383 Br\n0.773452 0.513524 0.487617 Br\n0.726548 0.013524 0.487617 Br\n0.226548 0.486476 0.512383 Br\n0.447765 0.186484 0.825005 N\n0.552235 0.813516 0.174995 N\n0.052235 0.686484 0.825005 N\n0.947765 0.313516 0.174995 N\n",
"nsites": 180,
"nelements": 6,
"elements": [
"Si",
"P",
"H",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-H-N-P-Si",
"density": 1.191790391891707,
"density_atomic": 0.08866619611568377,
"volume": 2030.0859615670443,
"volume_molar": 6.7919241196981615,
"formula_full": "Si4 P12 H116 C40 Br4 N4",
"formula_reduced": "SiP3H29C10BrN",
"formula_anonymous": "ABCD3E10F29",
"energy": -930.15465205,
"energy_per_atom": -5.167525844722222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -926.57465205,
"band_gap": 4.0491,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000712,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.434000Z",
"spacegroup": 14
},
{
"id": "mp-1080241",
"created_at": "2022-09-04T14:48:27.167102Z",
"structure_string": "Li12 Ge6 S36 O126\n1.0\n-7.403196 -12.822749 -0.000001\n-14.806343 -0.000029 0.000008\n-7.403173 -4.274264 -13.097324\nLi Ge S O\n12 6 36 126\ndirect\n0.645377 0.312455 0.029523 Li\n0.012655 0.645377 0.029525 Li\n0.312448 0.012651 0.029523 Li\n0.354623 0.687545 0.970477 Li\n0.987345 0.354623 0.970475 Li\n0.687552 0.987349 0.970477 Li\n0.848302 0.169255 0.534092 Li\n0.448358 0.848298 0.534093 Li\n0.169253 0.448352 0.534092 Li\n0.151698 0.830745 0.465908 Li\n0.551642 0.151702 0.465907 Li\n0.830747 0.551648 0.465908 Li\n0.916960 0.916963 0.249097 Ge\n0.083040 0.083037 0.750903 Ge\n0.256112 0.256105 0.231660 Ge\n0.743888 0.743895 0.768340 Ge\n0.578751 0.578751 0.263769 Ge\n0.421249 0.421249 0.736231 Ge\n0.845956 0.842701 0.134674 S\n0.176665 0.845957 0.134673 S\n0.842708 0.176667 0.134669 S\n0.154044 0.157299 0.865326 S\n0.823335 0.154043 0.865327 S\n0.157292 0.823333 0.865331 S\n0.423092 0.118455 0.359351 S\n0.099092 0.423087 0.359353 S\n0.118462 0.099096 0.359350 S\n0.576908 0.881545 0.640649 S\n0.900908 0.576913 0.640647 S\n0.881538 0.900904 0.640650 S\n0.505038 0.137126 0.146485 S\n0.211340 0.505039 0.146489 S\n0.137130 0.211334 0.146488 S\n0.494962 0.862874 0.853515 S\n0.788660 0.494961 0.853511 S\n0.862870 0.788666 0.853512 S\n0.730978 0.825551 0.347320 S\n0.096153 0.730970 0.347317 S\n0.825555 0.096152 0.347316 S\n0.269022 0.174449 0.652680 S\n0.903847 0.269030 0.652683 S\n0.174445 0.903848 0.652684 S\n0.502322 0.523015 0.141266 S\n0.833403 0.502332 0.141257 S\n0.523016 0.833396 0.141259 S\n0.497678 0.476985 0.858734 S\n0.166597 0.497669 0.858743 S\n0.476984 0.166604 0.858741 S\n0.765245 0.428868 0.360792 S\n0.445099 0.765245 0.360792 S\n0.428871 0.445102 0.360791 S\n0.234755 0.571132 0.639208 S\n0.554901 0.234755 0.639208 S\n0.571129 0.554898 0.639209 S\n0.925053 0.853585 0.162528 O\n0.058830 0.925058 0.162527 O\n0.853590 0.058831 0.162523 O\n0.074947 0.146415 0.837472 O\n0.941170 0.074942 0.837473 O\n0.146410 0.941169 0.837477 O\n0.778515 0.902689 0.336393 O\n0.982404 0.778518 0.336389 O\n0.902688 0.982404 0.336391 O\n0.221485 0.097311 0.663607 O\n0.017596 0.221482 0.663611 O\n0.097312 0.017596 0.663609 O\n0.493096 0.061728 0.266591 O\n0.178583 0.493089 0.266596 O\n0.061728 0.178584 0.266591 O\n0.506904 0.938272 0.733409 O\n0.821417 0.506911 0.733404 O\n0.938272 0.821416 0.733409 O\n0.729844 0.863912 0.230296 O\n0.175947 0.729847 0.230288 O\n0.863913 0.175949 0.230294 O\n0.270156 0.136088 0.769704 O\n0.824053 0.270153 0.769712 O\n0.136087 0.824051 0.769706 O\n0.335862 0.222723 0.317049 O\n0.124360 0.335859 0.317051 O\n0.222725 0.124364 0.317051 O\n0.664138 0.777277 0.682951 O\n0.875640 0.664141 0.682949 O\n0.777275 0.875636 0.682949 O\n0.814244 0.930772 0.048774 O\n0.206204 0.814252 0.048766 O\n0.930779 0.206196 0.048770 O\n0.185756 0.069228 0.951226 O\n0.793796 0.185748 0.951234 O\n0.069221 0.793804 0.951230 O\n0.800655 0.712604 0.372137 O\n0.114611 0.800653 0.372133 O\n0.712599 0.114606 0.372137 O\n0.199345 0.287396 0.627863 O\n0.885389 0.199347 0.627867 O\n0.287401 0.885394 0.627863 O\n0.380287 0.037524 0.443529 O\n0.138649 0.380283 0.443534 O\n0.037522 0.138654 0.443531 O\n0.619713 0.962476 0.556471 O\n0.861351 0.619717 0.556466 O\n0.962478 0.861346 0.556469 O\n0.884476 0.731884 0.136473 O\n0.247161 0.884478 0.136477 O\n0.731887 0.247165 0.136472 O\n0.115524 0.268116 0.863527 O\n0.752839 0.115522 0.863523 O\n0.268113 0.752835 0.863528 O\n0.572159 0.057837 0.093203 O\n0.276794 0.572163 0.093207 O\n0.057835 0.276786 0.093206 O\n0.427841 0.942163 0.906797 O\n0.723206 0.427837 0.906793 O\n0.942164 0.723214 0.906794 O\n0.540676 0.221522 0.125233 O\n0.112557 0.540687 0.125241 O\n0.221520 0.112559 0.125239 O\n0.459324 0.778478 0.874767 O\n0.887443 0.459313 0.874759 O\n0.778480 0.887441 0.874761 O\n0.617554 0.857933 0.405618 O\n0.118897 0.617550 0.405606 O\n0.857934 0.118898 0.405611 O\n0.382446 0.142067 0.594382 O\n0.881103 0.382450 0.594394 O\n0.142066 0.881102 0.594389 O\n0.589177 0.515576 0.173614 O\n0.721635 0.589181 0.173608 O\n0.515580 0.721633 0.173611 O\n0.410823 0.484424 0.826386 O\n0.278365 0.410819 0.826392 O\n0.484420 0.278367 0.826389 O\n0.387590 0.181496 0.144438 O\n0.286462 0.387595 0.144432 O\n0.181499 0.286468 0.144432 O\n0.612410 0.818504 0.855562 O\n0.713538 0.612405 0.855568 O\n0.818501 0.713532 0.855568 O\n0.655036 0.450950 0.354499 O\n0.539516 0.655036 0.354506 O\n0.450947 0.539519 0.354500 O\n0.344964 0.549050 0.645501 O\n0.460484 0.344964 0.645494 O\n0.549053 0.460481 0.645500 O\n0.495208 0.149900 0.367475 O\n0.987412 0.495205 0.367476 O\n0.149908 0.987417 0.367470 O\n0.504792 0.850100 0.632525 O\n0.012588 0.504795 0.632524 O\n0.850092 0.012583 0.632530 O\n0.445693 0.632201 0.087361 O\n0.834750 0.445699 0.087353 O\n0.632199 0.834751 0.087353 O\n0.554307 0.367799 0.912639 O\n0.165250 0.554301 0.912647 O\n0.367801 0.165249 0.912647 O\n0.797884 0.323760 0.433363 O\n0.445009 0.797887 0.433363 O\n0.323752 0.444999 0.433361 O\n0.202116 0.676240 0.566637 O\n0.554991 0.202113 0.566637 O\n0.676248 0.555001 0.566639 O\n0.849899 0.407206 0.251292 O\n0.491615 0.849896 0.251295 O\n0.407202 0.491604 0.251293 O\n0.150101 0.592794 0.748708 O\n0.508385 0.150104 0.748705 O\n0.592798 0.508396 0.748707 O\n0.546190 0.436884 0.099148 O\n0.917780 0.546190 0.099144 O\n0.436885 0.917779 0.099149 O\n0.453810 0.563116 0.900852 O\n0.082220 0.453810 0.900856 O\n0.563115 0.082221 0.900851 O\n0.769244 0.521067 0.365466 O\n0.344232 0.769249 0.365471 O\n0.521060 0.344234 0.365469 O\n0.230756 0.478933 0.634534 O\n0.655768 0.230751 0.634529 O\n0.478940 0.655766 0.634531 O\n",
"nsites": 180,
"nelements": 4,
"elements": [
"Li",
"Ge",
"S",
"O"
],
"chemical_system": "Ge-Li-O-S",
"density": 2.463731138847519,
"density_atomic": 0.07238713707345718,
"volume": 2486.6296316891107,
"volume_molar": 8.319352033343767,
"formula_full": "Li12 Ge6 S36 O126",
"formula_reduced": "Li2Ge(S2O7)3",
"formula_anonymous": "AB2C6D21",
"energy": -1156.56257615,
"energy_per_atom": -6.425347645277778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1070.00057615,
"band_gap": 3.7676,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001462,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:13.305000Z",
"spacegroup": 148
},
{
"id": "mp-685447",
"created_at": "2022-09-04T14:43:05.225353Z",
"structure_string": "Pr10 Mo72 Se96\n1.0\n6.826381 0.002797 0.203029\n0.062561 57.226196 58.531083\n0.006556 0.001089 9.754126\nPr Mo Se\n10 72 96\ndirect\n0.999862 0.249839 0.001202 Pr\n0.000059 0.416683 0.999898 Pr\n0.000005 0.500004 0.999968 Pr\n-0.000003 0.583333 -0.000002 Pr\n0.999955 0.749993 0.000053 Pr\n0.000253 0.833359 0.999799 Pr\n0.000119 0.916822 0.998831 Pr\n0.000005 0.083334 -0.000008 Pr\n0.999748 0.333309 0.000192 Pr\n-0.000009 0.666660 0.000049 Pr\n0.234174 0.071977 0.560351 Mo\n0.235912 0.155319 0.558197 Mo\n0.234812 0.238355 0.560920 Mo\n0.235511 0.321789 0.560872 Mo\n0.235894 0.405182 0.560791 Mo\n0.235604 0.488498 0.560844 Mo\n0.235647 0.571837 0.560811 Mo\n0.235902 0.655174 0.560785 Mo\n0.424043 0.026765 0.235123 Mo\n0.236097 0.738501 0.560883 Mo\n0.422450 0.110466 0.236706 Mo\n0.235256 0.821806 0.560959 Mo\n0.443419 0.015480 0.578344 Mo\n0.424294 0.193439 0.234746 Mo\n0.235030 0.905385 0.560549 Mo\n0.438292 0.099165 0.574866 Mo\n0.423426 0.277021 0.236382 Mo\n0.235975 0.988701 0.558093 Mo\n0.443286 0.182113 0.578925 Mo\n0.423085 0.360377 0.236239 Mo\n0.439803 0.265606 0.577280 Mo\n0.423063 0.443739 0.236100 Mo\n0.439506 0.348878 0.576872 Mo\n0.423025 0.527092 0.235926 Mo\n0.439177 0.432259 0.577170 Mo\n0.423018 0.610399 0.236084 Mo\n0.439232 0.515614 0.577026 Mo\n0.561672 0.067504 0.425081 Mo\n0.423056 0.693709 0.236352 Mo\n0.439355 0.598931 0.577030 Mo\n0.556511 0.151167 0.421682 Mo\n0.577531 0.056198 0.763362 Mo\n0.422925 0.777060 0.236314 Mo\n0.439290 0.682249 0.577092 Mo\n0.562614 0.234212 0.425237 Mo\n0.575887 0.139889 0.765018 Mo\n0.423051 0.860421 0.235981 Mo\n0.439267 0.765588 0.577108 Mo\n0.560607 0.317774 0.423292 Mo\n0.578000 0.222821 0.763416 Mo\n0.422009 0.943848 0.236537 Mo\n0.439292 0.848908 0.576752 Mo\n0.560669 0.401056 0.422926 Mo\n0.576908 0.306269 0.763768 Mo\n0.437412 0.932452 0.574766 Mo\n0.560769 0.484397 0.422926 Mo\n0.577070 0.389592 0.763883 Mo\n0.560782 0.567740 0.422959 Mo\n0.576966 0.472930 0.763956 Mo\n0.560796 0.651078 0.422952 Mo\n0.576997 0.556256 0.763951 Mo\n0.560727 0.734413 0.422896 Mo\n0.576993 0.639600 0.763771 Mo\n0.560441 0.817768 0.423138 Mo\n0.764019 0.011347 0.441840 Mo\n0.576933 0.722950 0.763679 Mo\n0.560222 0.901063 0.422691 Mo\n0.765844 0.094698 0.439614 Mo\n0.576900 0.806273 0.763954 Mo\n0.556677 0.984558 0.421148 Mo\n0.764210 0.177958 0.441986 Mo\n0.576516 0.889641 0.763670 Mo\n0.764926 0.261289 0.439378 Mo\n0.575664 0.973240 0.765062 Mo\n0.764504 0.344846 0.439134 Mo\n0.764131 0.428163 0.439162 Mo\n0.764458 0.511502 0.439169 Mo\n0.764282 0.594837 0.439124 Mo\n0.764007 0.678159 0.439214 Mo\n0.763956 0.761474 0.439273 Mo\n0.764843 0.844882 0.439123 Mo\n0.765198 0.928321 0.439043 Mo\n0.122109 0.031363 0.378915 Se\n0.123045 0.114538 0.376667 Se\n0.122223 0.198015 0.379074 Se\n0.122445 0.281509 0.376928 Se\n0.121751 0.364809 0.376114 Se\n0.121768 0.448157 0.376368 Se\n0.237461 0.000070 0.237425 Se\n0.121587 0.531503 0.376232 Se\n0.242189 0.083183 0.242685 Se\n0.121605 0.614827 0.376250 Se\n0.237042 0.166776 0.237306 Se\n0.243618 0.061968 0.878149 Se\n0.121641 0.698155 0.376262 Se\n0.242059 0.249904 0.242336 Se\n0.249886 0.145482 0.876520 Se\n0.121751 0.781485 0.376419 Se\n0.241149 0.333337 0.242101 Se\n0.243604 0.228739 0.877179 Se\n0.121612 0.864825 0.376105 Se\n0.241743 0.416652 0.241768 Se\n0.245420 0.312057 0.878233 Se\n0.122492 0.947878 0.375804 Se\n0.241650 0.499996 0.241758 Se\n0.245890 0.395462 0.878198 Se\n0.241644 0.583321 0.241848 Se\n0.245779 0.478781 0.878238 Se\n0.377798 0.031003 0.750536 Se\n0.241712 0.666645 0.241866 Se\n0.245869 0.562110 0.878308 Se\n0.376966 0.113908 0.755690 Se\n0.241799 0.749973 0.241805 Se\n0.245921 0.645440 0.878296 Se\n0.376891 0.197689 0.750757 Se\n0.241384 0.833290 0.242134 Se\n0.245892 0.728785 0.878262 Se\n0.376233 0.280550 0.755139 Se\n0.241915 0.916572 0.242386 Se\n0.245720 0.812058 0.878240 Se\n0.376275 0.363920 0.754298 Se\n0.245498 0.895383 0.878859 Se\n0.376242 0.447264 0.754401 Se\n0.250233 0.978829 0.876497 Se\n0.376188 0.530594 0.754441 Se\n0.376242 0.613932 0.754328 Se\n0.376226 0.697277 0.754283 Se\n0.376138 0.780593 0.754507 Se\n0.376976 0.863884 0.754408 Se\n0.376896 0.947287 0.755336 Se\n0.623047 0.052755 0.244323 Se\n0.622180 0.135661 0.249459 Se\n0.623110 0.219391 0.244602 Se\n0.623069 0.302785 0.245642 Se\n0.623773 0.386065 0.245534 Se\n0.623714 0.469405 0.245563 Se\n0.750096 0.021180 0.123504 Se\n0.623763 0.552745 0.245589 Se\n0.756403 0.104701 0.121853 Se\n0.623886 0.636073 0.245614 Se\n0.749801 0.187846 0.123433 Se\n0.757806 0.083486 0.757307 Se\n0.623820 0.719392 0.245716 Se\n0.754478 0.271287 0.121072 Se\n0.762563 0.166599 0.762608 Se\n0.623727 0.802741 0.245706 Se\n0.754251 0.354602 0.121819 Se\n0.758090 0.250095 0.757662 Se\n0.623784 0.886132 0.244767 Se\n0.754208 0.437889 0.121711 Se\n0.758560 0.333370 0.757824 Se\n0.623106 0.968980 0.249245 Se\n0.754166 0.521237 0.121663 Se\n0.758228 0.416690 0.758175 Se\n0.754066 0.604561 0.121640 Se\n0.758318 0.500026 0.758118 Se\n0.876992 0.052128 0.623323 Se\n0.754105 0.687879 0.121770 Se\n0.758317 0.583351 0.758151 Se\n0.877924 0.135299 0.621085 Se\n0.754146 0.771196 0.121841 Se\n0.758286 0.666675 0.758203 Se\n0.877525 0.218790 0.624188 Se\n0.754671 0.854609 0.121719 Se\n0.758297 0.750011 0.758248 Se\n0.878304 0.301842 0.623944 Se\n0.756349 0.937933 0.122793 Se\n0.758993 0.833325 0.757995 Se\n0.878285 0.385174 0.623597 Se\n0.757909 0.916761 0.757663 Se\n0.878423 0.468513 0.623634 Se\n0.762914 0.999887 0.762700 Se\n0.878368 0.551848 0.623668 Se\n0.878320 0.635171 0.623801 Se\n0.878214 0.718511 0.623707 Se\n0.878335 0.801843 0.623942 Se\n0.877549 0.885159 0.623053 Se\n0.877771 0.968657 0.620931 Se\n",
"nsites": 178,
"nelements": 3,
"elements": [
"Pr",
"Mo",
"Se"
],
"chemical_system": "Mo-Pr-Se",
"density": 6.928617333986503,
"density_atomic": 0.04672018865540012,
"volume": 3809.916122404741,
"volume_molar": 12.889804029727381,
"formula_full": "Pr10 Mo72 Se96",
"formula_reduced": "Pr5(Mo3Se4)12",
"formula_anonymous": "A5B36C48",
"energy": -1331.21640317,
"energy_per_atom": -7.478743838033707,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1285.90440317,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2418114,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.560000Z",
"spacegroup": 2
},
{
"id": "mp-685296",
"created_at": "2022-09-04T14:47:20.961091Z",
"structure_string": "Sm10 Mo72 Se96\n1.0\n6.804622 0.002268 0.172295\n0.007624 57.127073 58.221428\n-0.001892 0.000339 9.703252\nSm Mo Se\n10 72 96\ndirect\n0.000000 0.083333 0.000004 Sm\n0.999864 0.249821 0.001278 Sm\n0.999722 0.333307 0.000216 Sm\n0.000064 0.416681 0.999890 Sm\n-0.000001 0.500001 0.999988 Sm\n0.000015 0.583339 -0.000039 Sm\n0.999989 0.666661 0.000035 Sm\n0.999918 0.749978 0.000160 Sm\n0.000304 0.833366 0.999737 Sm\n0.000125 0.916845 0.998723 Sm\n0.232799 0.072060 0.559494 Mo\n0.234659 0.155424 0.557066 Mo\n0.232886 0.238484 0.559976 Mo\n0.233926 0.321880 0.559957 Mo\n0.234492 0.405284 0.559852 Mo\n0.234354 0.488596 0.559974 Mo\n0.234297 0.571927 0.560013 Mo\n0.234214 0.655277 0.559848 Mo\n0.234946 0.738630 0.559763 Mo\n0.234107 0.821909 0.560055 Mo\n0.424088 0.026841 0.233323 Mo\n0.233360 0.905443 0.559849 Mo\n0.422662 0.110435 0.235733 Mo\n0.444508 0.015681 0.577828 Mo\n0.234559 0.988809 0.556838 Mo\n0.424337 0.193493 0.233315 Mo\n0.439272 0.099209 0.575207 Mo\n0.423704 0.277094 0.234677 Mo\n0.444336 0.182289 0.578287 Mo\n0.423413 0.360412 0.234826 Mo\n0.440456 0.265767 0.576982 Mo\n0.423292 0.443753 0.234786 Mo\n0.440549 0.349028 0.576626 Mo\n0.423278 0.527103 0.234796 Mo\n0.440139 0.432388 0.577014 Mo\n0.423305 0.610445 0.234672 Mo\n0.440120 0.515725 0.576816 Mo\n0.423324 0.693766 0.234742 Mo\n0.560694 0.067451 0.424823 Mo\n0.440099 0.599066 0.576814 Mo\n0.423207 0.777068 0.235277 Mo\n0.555466 0.150985 0.422269 Mo\n0.440202 0.682418 0.576783 Mo\n0.577277 0.056233 0.764263 Mo\n0.423336 0.860425 0.234860 Mo\n0.561665 0.234088 0.424907 Mo\n0.440200 0.765723 0.576735 Mo\n0.575857 0.139832 0.766544 Mo\n0.422194 0.943887 0.234882 Mo\n0.559704 0.317630 0.423565 Mo\n0.440201 0.849025 0.576547 Mo\n0.577852 0.222781 0.765411 Mo\n0.559836 0.400917 0.423224 Mo\n0.438321 0.932559 0.574943 Mo\n0.576605 0.306233 0.765178 Mo\n0.559845 0.484271 0.423192 Mo\n0.576804 0.389561 0.765174 Mo\n0.559875 0.567596 0.423218 Mo\n0.576672 0.472905 0.765185 Mo\n0.559987 0.650935 0.423085 Mo\n0.576676 0.556223 0.765291 Mo\n0.559813 0.734307 0.423002 Mo\n0.576792 0.639551 0.765349 Mo\n0.559417 0.817633 0.423391 Mo\n0.576655 0.722944 0.764810 Mo\n0.559497 0.900917 0.422916 Mo\n0.576619 0.806266 0.765045 Mo\n0.765459 0.011237 0.442972 Mo\n0.555657 0.984372 0.421733 Mo\n0.576222 0.889590 0.765252 Mo\n0.767227 0.094604 0.440553 Mo\n0.575652 0.973164 0.766718 Mo\n0.765408 0.177849 0.443228 Mo\n0.766663 0.261239 0.440066 Mo\n0.766012 0.344747 0.440032 Mo\n0.765527 0.428052 0.440120 Mo\n0.765692 0.511398 0.440090 Mo\n0.765755 0.594734 0.440025 Mo\n0.765631 0.678081 0.439937 Mo\n0.764981 0.761374 0.440212 Mo\n0.766080 0.844770 0.440118 Mo\n0.766959 0.928208 0.440016 Mo\n0.122757 0.031719 0.376178 Se\n0.123697 0.114726 0.374908 Se\n0.122900 0.198381 0.376219 Se\n0.123062 0.281907 0.373838 Se\n0.122262 0.365179 0.373260 Se\n0.122254 0.448531 0.373446 Se\n0.235283 0.000102 0.235040 Se\n0.122219 0.531850 0.373476 Se\n0.240044 0.083148 0.240632 Se\n0.122210 0.615196 0.373418 Se\n0.234987 0.166817 0.234842 Se\n0.122139 0.698544 0.373326 Se\n0.241926 0.062253 0.877536 Se\n0.239853 0.249912 0.240006 Se\n0.122463 0.781855 0.373436 Se\n0.249453 0.145688 0.875884 Se\n0.238921 0.333336 0.239959 Se\n0.122186 0.865176 0.373320 Se\n0.241872 0.229027 0.876519 Se\n0.239622 0.416641 0.239634 Se\n0.122987 0.948077 0.373967 Se\n0.243820 0.312343 0.877736 Se\n0.239535 0.499979 0.239701 Se\n0.244294 0.395739 0.877778 Se\n0.239576 0.583314 0.239635 Se\n0.244312 0.479058 0.877723 Se\n0.239429 0.666653 0.239591 Se\n0.244348 0.562381 0.877828 Se\n0.376155 0.031053 0.750829 Se\n0.239766 0.749975 0.239709 Se\n0.244229 0.645726 0.877807 Se\n0.373999 0.113828 0.757300 Se\n0.239372 0.833273 0.240103 Se\n0.244349 0.729077 0.877754 Se\n0.375255 0.197693 0.751244 Se\n0.239756 0.916549 0.240301 Se\n0.244255 0.812350 0.877672 Se\n0.373362 0.280472 0.756693 Se\n0.244021 0.895635 0.878668 Se\n0.373370 0.363845 0.755759 Se\n0.249730 0.979041 0.875847 Se\n0.373342 0.447201 0.755865 Se\n0.373387 0.530521 0.755895 Se\n0.373430 0.613851 0.755932 Se\n0.373452 0.697213 0.755682 Se\n0.373216 0.780534 0.755836 Se\n0.374075 0.863790 0.755993 Se\n0.373855 0.947202 0.756964 Se\n0.626003 0.052841 0.242686 Se\n0.623832 0.135614 0.249185 Se\n0.626151 0.219465 0.242993 Se\n0.625922 0.302878 0.244028 Se\n0.626701 0.386134 0.244057 Se\n0.626568 0.469475 0.244194 Se\n0.626556 0.552799 0.244177 Se\n0.750563 0.020976 0.124105 Se\n0.626633 0.636145 0.244071 Se\n0.758076 0.104415 0.122444 Se\n0.626758 0.719477 0.244153 Se\n0.750240 0.187627 0.124160 Se\n0.759946 0.083516 0.759385 Se\n0.626589 0.802798 0.244402 Se\n0.756089 0.271039 0.121251 Se\n0.764704 0.166567 0.764936 Se\n0.626639 0.886198 0.243318 Se\n0.755815 0.354315 0.122371 Se\n0.760264 0.250117 0.759767 Se\n0.624802 0.968968 0.248714 Se\n0.755759 0.437600 0.122164 Se\n0.760671 0.333390 0.759881 Se\n0.755679 0.520943 0.122259 Se\n0.760322 0.416688 0.760404 Se\n0.755671 0.604280 0.122213 Se\n0.760480 0.500018 0.760316 Se\n0.755679 0.687613 0.122177 Se\n0.876337 0.051937 0.625111 Se\n0.760459 0.583352 0.760350 Se\n0.755562 0.770912 0.122332 Se\n0.877258 0.134948 0.623837 Se\n0.760511 0.666691 0.760399 Se\n0.756160 0.854313 0.122295 Se\n0.877147 0.218597 0.625891 Se\n0.760267 0.750025 0.760340 Se\n0.758085 0.937649 0.123486 Se\n0.877795 0.301488 0.626721 Se\n0.761122 0.833324 0.760082 Se\n0.877732 0.384794 0.626556 Se\n0.760130 0.916765 0.759847 Se\n0.877808 0.468140 0.626577 Se\n0.765043 0.999852 0.765158 Se\n0.877783 0.551471 0.626580 Se\n0.877815 0.634809 0.626516 Se\n0.877604 0.718148 0.626581 Se\n0.877744 0.801477 0.626830 Se\n0.876978 0.884764 0.626186 Se\n0.877085 0.968290 0.623758 Se\n",
"nsites": 178,
"nelements": 3,
"elements": [
"Sm",
"Mo",
"Se"
],
"chemical_system": "Mo-Se-Sm",
"density": 7.040228415152669,
"density_atomic": 0.04719218456473573,
"volume": 3771.8109818762273,
"volume_molar": 12.760885760096883,
"formula_full": "Sm10 Mo72 Se96",
"formula_reduced": "Sm5(Mo3Se4)12",
"formula_anonymous": "A5B36C48",
"energy": -1329.5418382199998,
"energy_per_atom": -7.46933616977528,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1284.22983822,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2354916,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.977000Z",
"spacegroup": 2
},
{
"id": "mp-1202498",
"created_at": "2022-09-04T14:42:58.084192Z",
"structure_string": "Ba18 Ge46 O114\n1.0\n-5.943354 -10.294191 -0.000000\n-5.915836 10.278304 0.000000\n0.000000 0.000000 -19.511141\nBa Ge O\n18 46 114\ndirect\n0.000532 0.678617 0.762022 Ba\n0.677832 0.000000 0.762186 Ba\n0.321914 0.321383 0.762022 Ba\n0.999468 0.321383 0.262022 Ba\n0.322168 1.000000 0.262186 Ba\n0.678086 0.678617 0.262022 Ba\n0.000028 0.683479 0.551738 Ba\n0.683722 0.000000 0.551701 Ba\n0.316549 0.316521 0.551738 Ba\n0.999972 0.316521 0.051738 Ba\n0.316278 1.000000 0.051701 Ba\n0.683451 0.683479 0.051738 Ba\n0.000399 0.695494 0.970435 Ba\n0.694603 0.000000 0.969763 Ba\n0.304905 0.304506 0.970435 Ba\n0.999601 0.304506 0.470435 Ba\n0.305397 1.000000 0.469763 Ba\n0.695095 0.695494 0.470435 Ba\n0.000204 0.000000 0.498137 Ge\n0.999796 1.000000 0.998137 Ge\n0.666775 0.333374 0.772638 Ge\n0.333401 0.666626 0.772638 Ge\n0.333225 0.666626 0.272638 Ge\n0.666599 0.333374 0.272638 Ge\n0.666831 0.333347 0.522886 Ge\n0.333484 0.666653 0.522886 Ge\n0.333169 0.666653 0.022886 Ge\n0.666516 0.333347 0.022886 Ge\n0.000044 0.837720 0.354071 Ge\n0.837801 0.000000 0.354581 Ge\n0.162324 0.162280 0.354071 Ge\n0.999956 0.162280 0.854071 Ge\n0.162199 1.000000 0.854581 Ge\n0.837676 0.837720 0.854071 Ge\n0.998975 0.833434 0.143907 Ge\n0.833192 1.000000 0.142662 Ge\n0.165541 0.166566 0.143907 Ge\n0.001025 0.166566 0.643907 Ge\n0.166808 0.000000 0.642662 Ge\n0.834459 0.833434 0.643907 Ge\n0.848094 0.509917 0.150309 Ge\n0.661997 0.151897 0.150027 Ge\n0.488757 0.337028 0.150041 Ge\n0.338177 0.490083 0.150309 Ge\n0.510100 0.848103 0.150027 Ge\n0.151729 0.662972 0.150041 Ge\n0.151906 0.490083 0.650309 Ge\n0.338003 0.848103 0.650027 Ge\n0.511243 0.662972 0.650041 Ge\n0.661823 0.509917 0.650309 Ge\n0.489900 0.151897 0.650027 Ge\n0.848271 0.337028 0.650041 Ge\n0.845371 0.514953 0.391235 Ge\n0.670025 0.155003 0.391127 Ge\n0.484970 0.330086 0.391261 Ge\n0.330418 0.485047 0.391235 Ge\n0.515022 0.844997 0.391127 Ge\n0.154884 0.669914 0.391261 Ge\n0.154629 0.485047 0.891235 Ge\n0.329975 0.844997 0.891127 Ge\n0.515030 0.669914 0.891261 Ge\n0.669582 0.514953 0.891235 Ge\n0.484978 0.155003 0.891127 Ge\n0.845116 0.330086 0.891261 Ge\n0.999837 0.867952 0.050920 O\n0.866702 1.000000 0.049620 O\n0.131885 0.132048 0.050920 O\n0.000163 0.132048 0.550920 O\n0.133298 0.000000 0.549620 O\n0.868115 0.867952 0.550920 O\n0.000128 0.865234 0.831972 O\n0.865633 1.000000 0.830888 O\n0.134894 0.134766 0.831972 O\n0.999872 0.134766 0.331972 O\n0.134367 0.000000 0.330888 O\n0.865106 0.865234 0.331972 O\n0.999439 0.858232 0.448053 O\n0.858266 0.000000 0.448457 O\n0.141207 0.141768 0.448053 O\n0.000561 0.141768 0.948053 O\n0.141734 1.000000 0.948457 O\n0.858793 0.858232 0.948053 O\n0.001427 0.855896 0.661106 O\n0.856340 0.000000 0.664382 O\n0.145532 0.144104 0.661106 O\n0.998573 0.144104 0.161106 O\n0.143660 1.000000 0.164382 O\n0.854468 0.855896 0.161106 O\n0.861050 0.659642 0.356980 O\n0.799305 0.139669 0.357673 O\n0.340071 0.199949 0.358507 O\n0.201407 0.340358 0.356980 O\n0.659636 0.860331 0.357673 O\n0.140122 0.800051 0.358507 O\n0.138950 0.340358 0.856980 O\n0.200695 0.860331 0.857673 O\n0.659929 0.800051 0.858507 O\n0.798593 0.659642 0.856980 O\n0.340364 0.139669 0.857673 O\n0.859878 0.199949 0.858507 O\n0.746917 0.483682 0.716689 O\n0.735801 0.252862 0.716215 O\n0.516943 0.264046 0.716285 O\n0.263235 0.516318 0.716689 O\n0.482938 0.747138 0.716215 O\n0.252897 0.735954 0.716285 O\n0.253083 0.516318 0.216689 O\n0.264199 0.747138 0.216215 O\n0.483057 0.735954 0.216285 O\n0.736765 0.483682 0.216689 O\n0.517062 0.252862 0.216215 O\n0.747103 0.264046 0.216285 O\n0.006405 0.796704 0.237717 O\n0.795744 1.000000 0.237655 O\n0.209702 0.203296 0.237717 O\n0.993595 0.203296 0.737717 O\n0.204256 0.000000 0.737655 O\n0.790298 0.796704 0.737717 O\n0.999948 0.550104 0.429478 O\n0.550496 0.000000 0.429489 O\n0.449844 0.449896 0.429478 O\n0.000052 0.449896 0.929478 O\n0.449504 1.000000 0.929489 O\n0.550156 0.550104 0.929478 O\n0.000062 0.529754 0.182455 O\n0.529534 1.000000 0.182493 O\n0.470308 0.470246 0.182455 O\n0.999938 0.470246 0.682455 O\n0.470466 0.000000 0.682493 O\n0.529692 0.529754 0.682455 O\n0.748663 0.489315 0.466199 O\n0.740693 0.251972 0.466161 O\n0.511624 0.259664 0.466253 O\n0.259349 0.510685 0.466199 O\n0.488721 0.748028 0.466161 O\n0.251960 0.740336 0.466253 O\n0.251337 0.510685 0.966199 O\n0.259307 0.748028 0.966161 O\n0.488376 0.740336 0.966253 O\n0.740651 0.489315 0.966199 O\n0.511279 0.251972 0.966161 O\n0.748040 0.259664 0.966253 O\n0.871071 0.656804 0.115360 O\n0.784737 0.128648 0.114362 O\n0.342850 0.214441 0.113869 O\n0.214266 0.343196 0.115360 O\n0.656090 0.871352 0.114362 O\n0.128409 0.785559 0.113869 O\n0.128929 0.343196 0.615360 O\n0.215263 0.871352 0.614362 O\n0.657150 0.785559 0.613869 O\n0.785734 0.656804 0.615360 O\n0.343910 0.128648 0.614362 O\n0.871591 0.214441 0.613869 O\n0.817219 0.424223 0.831113 O\n0.606833 0.182732 0.831026 O\n0.575806 0.392796 0.831082 O\n0.392996 0.575777 0.831113 O\n0.424101 0.817268 0.831026 O\n0.183009 0.607204 0.831082 O\n0.182781 0.575777 0.331113 O\n0.393167 0.817268 0.331026 O\n0.424194 0.607204 0.331082 O\n0.607004 0.424223 0.331113 O\n0.575899 0.182732 0.331026 O\n0.816991 0.392796 0.331082 O\n0.819948 0.414886 0.579075 O\n0.594914 0.179839 0.578792 O\n0.585303 0.405426 0.578775 O\n0.405062 0.585114 0.579075 O\n0.415075 0.820161 0.578792 O\n0.179878 0.594574 0.578775 O\n0.180052 0.585114 0.079075 O\n0.405086 0.820161 0.078792 O\n0.414697 0.594574 0.078775 O\n0.594938 0.414886 0.079075 O\n0.584925 0.179839 0.078792 O\n0.820122 0.405426 0.078775 O\n",
"nsites": 178,
"nelements": 3,
"elements": [
"Ba",
"Ge",
"O"
],
"chemical_system": "Ba-Ge-O",
"density": 5.328348851538915,
"density_atomic": 0.07478700067406964,
"volume": 2380.092775424228,
"volume_molar": 8.052389727788634,
"formula_full": "Ba18 Ge46 O114",
"formula_reduced": "Ba9Ge23O57",
"formula_anonymous": "A9B23C57",
"energy": -1226.10512646,
"energy_per_atom": -6.88823104752809,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1147.78712646,
"band_gap": 0.0209999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0007371,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.435000Z",
"spacegroup": 36
},
{
"id": "mp-729893",
"created_at": "2022-09-04T14:42:58.253056Z",
"structure_string": "Ba18 Ge46 O114\n1.0\n5.942048 -10.289240 0.000000\n5.942048 10.289240 0.000000\n0.000000 0.000000 19.506507\nBa Ge O\n18 46 114\ndirect\n0.000233 0.677228 0.237690 Ba\n0.322693 0.322693 0.237711 Ba\n0.677228 0.000233 0.237690 Ba\n0.999767 0.322772 0.737690 Ba\n0.677307 0.677307 0.737711 Ba\n0.322772 0.999767 0.737690 Ba\n0.000025 0.685218 0.447863 Ba\n0.314780 0.314780 0.447873 Ba\n0.685218 0.000025 0.447863 Ba\n0.999975 0.314782 0.947863 Ba\n0.685220 0.685220 0.947873 Ba\n0.314782 0.999975 0.947863 Ba\n0.999980 0.695070 0.029676 Ba\n0.304983 0.304983 0.029740 Ba\n0.695070 0.999980 0.029676 Ba\n0.000020 0.304930 0.529676 Ba\n0.695017 0.695017 0.529740 Ba\n0.304930 0.000020 0.529676 Ba\n0.000065 0.000065 0.502118 Ge\n0.999935 0.999935 0.002118 Ge\n0.333344 0.666668 0.227480 Ge\n0.666668 0.333344 0.227480 Ge\n0.666656 0.333332 0.727480 Ge\n0.333332 0.666656 0.727480 Ge\n0.333327 0.666647 0.476827 Ge\n0.666647 0.333327 0.476827 Ge\n0.666673 0.333353 0.976827 Ge\n0.333353 0.666673 0.976827 Ge\n0.999970 0.837289 0.646961 Ge\n0.162709 0.162709 0.646962 Ge\n0.837289 0.999970 0.646961 Ge\n0.000030 0.162711 0.146961 Ge\n0.837291 0.837291 0.146962 Ge\n0.162711 0.000030 0.146961 Ge\n0.000092 0.833393 0.855357 Ge\n0.166658 0.166658 0.855613 Ge\n0.833393 0.000092 0.855357 Ge\n0.999908 0.166607 0.355357 Ge\n0.833342 0.833342 0.355613 Ge\n0.166607 0.999908 0.355357 Ge\n0.151670 0.662531 0.849797 Ge\n0.337456 0.489103 0.849797 Ge\n0.510937 0.848353 0.849805 Ge\n0.662531 0.151670 0.849797 Ge\n0.489103 0.337456 0.849797 Ge\n0.848353 0.510937 0.849805 Ge\n0.848330 0.337469 0.349797 Ge\n0.662544 0.510897 0.349797 Ge\n0.489063 0.151647 0.349805 Ge\n0.337469 0.848330 0.349797 Ge\n0.510897 0.662544 0.349797 Ge\n0.151647 0.489063 0.349805 Ge\n0.154799 0.669729 0.608734 Ge\n0.330231 0.485048 0.608738 Ge\n0.514956 0.845193 0.608745 Ge\n0.669729 0.154799 0.608734 Ge\n0.485048 0.330231 0.608738 Ge\n0.845193 0.514956 0.608745 Ge\n0.845201 0.330271 0.108734 Ge\n0.669769 0.514952 0.108738 Ge\n0.485044 0.154807 0.108745 Ge\n0.330271 0.845201 0.108734 Ge\n0.514952 0.669769 0.108738 Ge\n0.154807 0.485044 0.108745 Ge\n0.999994 0.868278 0.948978 O\n0.131858 0.131858 0.949295 O\n0.868278 0.999994 0.948978 O\n0.000006 0.131722 0.448978 O\n0.868142 0.868142 0.449295 O\n0.131722 0.000006 0.448978 O\n0.999995 0.865051 0.168954 O\n0.134860 0.134860 0.169011 O\n0.865051 0.999995 0.168954 O\n0.000005 0.134949 0.668954 O\n0.865140 0.865140 0.669011 O\n0.134949 0.000005 0.668954 O\n0.000010 0.859185 0.552315 O\n0.140777 0.140777 0.552287 O\n0.859185 0.000010 0.552315 O\n0.999990 0.140815 0.052315 O\n0.859223 0.859223 0.052287 O\n0.140815 0.999990 0.052315 O\n0.999754 0.854980 0.337794 O\n0.144974 0.144974 0.337671 O\n0.854980 0.999754 0.337794 O\n0.000246 0.145020 0.837794 O\n0.855026 0.855026 0.837671 O\n0.145020 0.000246 0.837794 O\n0.139494 0.799235 0.642184 O\n0.200682 0.340238 0.642155 O\n0.659792 0.860488 0.642138 O\n0.799235 0.139494 0.642184 O\n0.340238 0.200682 0.642155 O\n0.860488 0.659792 0.642138 O\n0.860506 0.200765 0.142184 O\n0.799318 0.659762 0.142155 O\n0.340208 0.139512 0.142138 O\n0.200765 0.860506 0.142184 O\n0.659762 0.799318 0.142155 O\n0.139512 0.340208 0.142138 O\n0.252803 0.735919 0.283833 O\n0.264124 0.516929 0.283843 O\n0.483094 0.747216 0.283854 O\n0.735919 0.252803 0.283833 O\n0.516929 0.264124 0.283843 O\n0.747216 0.483094 0.283854 O\n0.747197 0.264081 0.783833 O\n0.735876 0.483071 0.783843 O\n0.516906 0.252784 0.783854 O\n0.264081 0.747197 0.783833 O\n0.483071 0.735876 0.783843 O\n0.252784 0.516906 0.783854 O\n0.999736 0.790354 0.762724 O\n0.209479 0.209479 0.762453 O\n0.790354 0.999736 0.762724 O\n0.000264 0.209646 0.262724 O\n0.790521 0.790521 0.262453 O\n0.209646 0.000264 0.262724 O\n0.999991 0.550569 0.570200 O\n0.449413 0.449413 0.570204 O\n0.550569 0.999991 0.570200 O\n0.000009 0.449431 0.070200 O\n0.550587 0.550587 0.070204 O\n0.449431 0.000009 0.070200 O\n0.999994 0.530177 0.816929 O\n0.469939 0.469939 0.816946 O\n0.530177 0.999994 0.816929 O\n0.000006 0.469823 0.316929 O\n0.530061 0.530061 0.316946 O\n0.469823 0.000006 0.316929 O\n0.252026 0.740852 0.533796 O\n0.259163 0.511209 0.533803 O\n0.488800 0.747964 0.533808 O\n0.740852 0.252026 0.533796 O\n0.511209 0.259163 0.533803 O\n0.747964 0.488800 0.533808 O\n0.747974 0.259148 0.033796 O\n0.740837 0.488791 0.033803 O\n0.511200 0.252036 0.033808 O\n0.259148 0.747974 0.033796 O\n0.488791 0.740837 0.033803 O\n0.252036 0.511200 0.033808 O\n0.129138 0.785717 0.886077 O\n0.214286 0.343403 0.886089 O\n0.656559 0.870813 0.886139 O\n0.785717 0.129138 0.886077 O\n0.343403 0.214286 0.886089 O\n0.870813 0.656559 0.886139 O\n0.870862 0.214283 0.386077 O\n0.785714 0.656597 0.386089 O\n0.343441 0.129187 0.386139 O\n0.214283 0.870862 0.386077 O\n0.656597 0.785714 0.386089 O\n0.129187 0.343441 0.386139 O\n0.182993 0.607083 0.168765 O\n0.392889 0.575906 0.168767 O\n0.424072 0.816985 0.168770 O\n0.607083 0.182993 0.168765 O\n0.575906 0.392889 0.168767 O\n0.816985 0.424072 0.168770 O\n0.817007 0.392917 0.668765 O\n0.607111 0.424094 0.668767 O\n0.575928 0.183015 0.668770 O\n0.392917 0.817007 0.668765 O\n0.424094 0.607111 0.668767 O\n0.183015 0.575928 0.668770 O\n0.179584 0.594755 0.420932 O\n0.405251 0.584830 0.420956 O\n0.415180 0.820420 0.420965 O\n0.594755 0.179584 0.420932 O\n0.584829 0.405251 0.420956 O\n0.820420 0.415180 0.420965 O\n0.820416 0.405245 0.920932 O\n0.594749 0.415171 0.920956 O\n0.584820 0.179580 0.920965 O\n0.405245 0.820416 0.920932 O\n0.415170 0.594749 0.920956 O\n0.179580 0.584820 0.920965 O\n",
"nsites": 178,
"nelements": 3,
"elements": [
"Ba",
"Ge",
"O"
],
"chemical_system": "Ba-Ge-O",
"density": 5.3168888333982744,
"density_atomic": 0.07462615152393161,
"volume": 2385.222825579017,
"volume_molar": 8.069745842472905,
"formula_full": "Ba18 Ge46 O114",
"formula_reduced": "Ba9Ge23O57",
"formula_anonymous": "A9B23C57",
"energy": -1225.98923899,
"energy_per_atom": -6.887579994325844,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1147.67123899,
"band_gap": 0.076,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9916675,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.690000Z",
"spacegroup": 185
},
{
"id": "mp-738637",
"created_at": "2022-09-04T14:40:40.476020Z",
"structure_string": "Na6 Bi4 H84 C36 I18 N12 O18\n1.0\n12.959876 -0.018675 4.025540\n5.271074 11.722238 4.532514\n0.014917 -0.086818 19.054970\nNa Bi H C I N O\n6 4 84 36 18 12 18\ndirect\n0.000000 0.500000 0.500000 Na\n0.992530 0.316654 0.660593 Na\n0.007470 0.683346 0.339407 Na\n0.971923 0.178586 0.836113 Na\n0.028077 0.821414 0.163887 Na\n0.000000 0.000000 0.000000 Na\n0.531808 0.091656 0.728426 Bi\n0.468192 0.908344 0.271574 Bi\n0.352895 0.424791 0.771530 Bi\n0.647105 0.575209 0.228470 Bi\n0.052459 0.315259 0.906669 H\n0.947541 0.684741 0.093331 H\n0.020803 0.226019 0.139817 H\n0.979197 0.773981 0.860183 H\n0.914563 0.222732 0.104244 H\n0.085437 0.777268 0.895756 H\n0.054532 0.112568 0.096995 H\n0.945468 0.887432 0.903005 H\n0.093231 0.340735 0.077991 H\n0.906769 0.659265 0.922009 H\n0.182859 0.310338 0.991087 H\n0.817141 0.689662 0.008913 H\n0.050736 0.430849 0.991008 H\n0.949264 0.569151 0.008992 H\n0.752225 0.008974 0.931139 H\n0.247775 0.991026 0.068861 H\n0.592471 0.302951 0.011863 H\n0.407529 0.697049 0.988137 H\n0.740213 0.224801 0.017997 H\n0.259787 0.775199 0.982003 H\n0.696772 0.304716 0.928728 H\n0.303228 0.695284 0.071272 H\n0.498815 0.207190 0.019201 H\n0.501185 0.792810 0.980799 H\n0.538350 0.144555 0.941529 H\n0.461651 0.855445 0.058471 H\n0.573799 0.057048 0.032310 H\n0.426201 0.942952 0.967690 H\n0.889397 0.044157 0.750867 H\n0.110603 0.955843 0.249133 H\n0.175759 0.926439 0.591937 H\n0.824241 0.073561 0.408063 H\n0.113214 0.077024 0.584205 H\n0.886786 0.922976 0.415795 H\n0.191750 0.982522 0.658435 H\n0.808250 0.017478 0.341565 H\n0.069018 0.844302 0.630595 H\n0.930982 0.155698 0.369405 H\n0.003001 0.832085 0.725979 H\n0.996999 0.167915 0.274021 H\n0.920906 0.926233 0.652829 H\n0.079094 0.073767 0.347171 H\n0.702540 0.445663 0.751357 H\n0.297460 0.554337 0.248643 H\n0.738117 0.602290 0.888900 H\n0.261883 0.397710 0.111100 H\n0.823859 0.452637 0.902704 H\n0.176141 0.547363 0.097296 H\n0.861391 0.549193 0.820833 H\n0.138609 0.450807 0.179167 H\n0.586071 0.659727 0.861220 H\n0.413929 0.340273 0.138780 H\n0.576848 0.657693 0.771300 H\n0.423152 0.342307 0.228700 H\n0.543159 0.559079 0.853509 H\n0.456841 0.440921 0.146491 H\n0.259854 0.189814 0.583423 H\n0.740146 0.810186 0.416577 H\n0.331733 0.270048 0.350121 H\n0.668267 0.729952 0.649879 H\n0.201695 0.254515 0.388285 H\n0.798305 0.745485 0.611715 H\n0.211579 0.381347 0.388954 H\n0.788421 0.618653 0.611046 H\n0.461296 0.169471 0.409296 H\n0.538704 0.830529 0.590704 H\n0.451321 0.196111 0.496967 H\n0.548679 0.803889 0.503033 H\n0.434996 0.074265 0.494022 H\n0.565004 0.925735 0.505978 H\n0.683943 0.505553 0.589507 H\n0.316057 0.494447 0.410493 H\n0.834670 0.241838 0.479958 H\n0.165330 0.758162 0.520042 H\n0.914034 0.325804 0.460707 H\n0.085966 0.674196 0.539293 H\n0.908957 0.225143 0.549215 H\n0.091043 0.774857 0.450785 H\n0.657278 0.326484 0.501253 H\n0.342722 0.673516 0.498747 H\n0.596824 0.373211 0.586961 H\n0.403176 0.626789 0.413039 H\n0.600516 0.474278 0.497936 H\n0.399484 0.525722 0.502064 H\n0.024683 0.261265 0.959091 C\n0.975317 0.738735 0.040909 C\n0.004916 0.204039 0.095129 C\n0.995084 0.795961 0.904871 C\n0.094529 0.342360 0.019992 C\n0.905471 0.657640 0.980008 C\n0.764685 0.078373 0.940184 C\n0.235315 0.921627 0.059816 C\n0.675714 0.252198 0.983708 C\n0.324286 0.747802 0.016292 C\n0.565033 0.138865 0.992358 C\n0.434968 0.861135 0.007642 C\n0.965620 0.057048 0.715701 C\n0.034380 0.942952 0.284299 C\n0.133908 0.993314 0.623797 C\n0.866092 0.006686 0.376203 C\n0.002766 0.892061 0.670896 C\n0.997234 0.107939 0.329104 C\n0.763054 0.444305 0.780340 C\n0.236946 0.555695 0.219660 C\n0.790651 0.531922 0.860427 C\n0.209349 0.468077 0.139573 C\n0.599272 0.603695 0.826291 C\n0.400728 0.396305 0.173709 C\n0.222180 0.240456 0.531770 C\n0.777820 0.759544 0.468230 C\n0.257008 0.288623 0.394530 C\n0.742992 0.711377 0.605470 C\n0.417475 0.164141 0.467814 C\n0.582525 0.835859 0.532186 C\n0.766703 0.441104 0.568815 C\n0.233297 0.558896 0.431185 C\n0.860740 0.286561 0.504334 C\n0.139260 0.713439 0.495666 C\n0.646212 0.388725 0.530443 C\n0.353788 0.611275 0.469557 C\n0.697660 0.041723 0.586607 I\n0.302340 0.958277 0.413393 I\n0.687027 0.892136 0.826598 I\n0.312973 0.107864 0.173402 I\n0.400737 0.968509 0.721248 I\n0.599263 0.031491 0.278752 I\n0.620121 0.259798 0.754870 I\n0.379879 0.740202 0.245130 I\n0.363901 0.333552 0.632318 I\n0.636099 0.666448 0.367682 I\n0.335899 0.180553 0.867140 I\n0.664101 0.819447 0.132860 I\n0.400181 0.625787 0.674502 I\n0.599819 0.374213 0.325498 I\n0.334848 0.485775 0.913891 I\n0.665152 0.514225 0.086109 I\n0.098406 0.542843 0.774506 I\n0.901594 0.457157 0.225494 I\n0.671092 0.153459 0.972637 N\n0.328908 0.846541 0.027363 N\n0.038099 0.271991 0.022780 N\n0.961901 0.728009 0.977220 N\n0.030956 0.983166 0.671512 N\n0.969044 0.016834 0.328488 N\n0.718851 0.524486 0.820204 N\n0.281149 0.475514 0.179796 N\n0.296390 0.232121 0.467075 N\n0.703610 0.767879 0.532925 N\n0.758079 0.374269 0.535310 N\n0.241921 0.625731 0.464690 N\n0.859102 0.083816 0.920370 O\n0.140898 0.916184 0.079630 O\n0.984049 0.196556 0.957605 O\n0.015951 0.803444 0.042395 O\n0.987227 0.135715 0.717959 O\n0.012774 0.864285 0.282041 O\n0.863622 0.372634 0.775860 O\n0.136378 0.627366 0.224140 O\n0.117663 0.299376 0.535421 O\n0.882337 0.700624 0.464579 O\n0.858459 0.433469 0.577180 O\n0.141541 0.566531 0.422820 O\n0.137695 0.998910 0.878999 O\n0.862305 0.001090 0.121001 O\n0.128730 0.234051 0.750168 O\n0.871270 0.765949 0.249832 O\n0.046284 0.483548 0.622013 O\n0.953716 0.516452 0.377987 O\n",
"nsites": 178,
"nelements": 7,
"elements": [
"Na",
"Bi",
"H",
"C",
"I",
"N",
"O"
],
"chemical_system": "Bi-C-H-I-N-Na-O",
"density": 2.4234584941968063,
"density_atomic": 0.061395498295932584,
"volume": 2899.235366443673,
"volume_molar": 9.808765996120211,
"formula_full": "Na6 Bi4 H84 C36 I18 N12 O18",
"formula_reduced": "Na3Bi2H42C18I9(N2O3)3",
"formula_anonymous": "A2B3C6D9E9F18G42",
"energy": -920.99214571,
"energy_per_atom": -5.174113178146068,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -908.6261457099998,
"band_gap": 0.03,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.6181839,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.884000Z",
"spacegroup": 2
},
{
"id": "mp-645279",
"created_at": "2022-09-04T14:46:32.332206Z",
"structure_string": "C136 O2 F40\n1.0\n10.177652 0.000000 0.000000\n3.217229 11.941223 0.000000\n3.498242 2.055937 16.434558\nC O F\n136 2 40\ndirect\n0.750488 0.952411 0.153004 C\n0.437396 0.520452 0.134765 C\n0.299629 0.592256 0.261223 C\n0.562604 0.479548 0.865235 C\n0.766662 0.836074 0.750981 C\n0.070047 0.529033 0.774843 C\n0.303394 0.717713 0.139996 C\n0.778112 0.543462 0.037154 C\n0.773417 0.127003 0.477142 C\n0.672559 0.400878 0.826998 C\n0.502725 0.672002 0.030046 C\n0.392063 0.598853 0.686356 C\n0.576003 0.838846 0.022638 C\n0.221888 0.456538 0.962846 C\n0.793454 0.671050 0.497790 C\n0.336029 0.585162 0.859572 C\n0.255328 0.615616 0.727493 C\n0.890457 0.519350 0.082822 C\n0.798366 0.842612 0.297294 C\n0.449650 0.987327 0.244675 C\n0.423510 0.062798 0.715206 C\n0.109543 0.480650 0.917178 C\n0.841868 0.434064 0.297317 C\n0.381563 0.275064 0.999388 C\n0.065933 0.236200 0.834602 C\n0.744672 0.384384 0.272507 C\n0.929972 0.636073 0.289077 C\n0.290754 0.071979 0.754979 C\n0.517768 0.308853 0.574595 C\n0.435780 0.855868 0.065228 C\n0.374563 0.044427 0.886988 C\n0.753404 0.661937 0.004128 C\n0.246596 0.338063 0.995872 C\n0.624230 0.116903 0.517541 C\n0.072565 0.922866 0.845970 C\n0.804022 0.061897 0.120004 C\n0.741977 0.681345 0.415324 C\n0.700371 0.407744 0.738777 C\n0.082655 0.241891 0.743991 C\n0.261908 0.783436 0.208092 C\n0.550350 0.012673 0.755325 C\n0.330505 0.114102 0.951890 C\n0.158132 0.565936 0.702683 C\n0.695555 0.267710 0.651850 C\n0.308805 0.881554 0.204075 C\n0.482232 0.691147 0.425405 C\n0.564114 0.468448 0.380860 C\n0.375770 0.883097 0.482459 C\n0.809229 0.820756 0.051640 C\n0.294979 0.200624 0.630635 C\n0.522497 0.432168 0.183021 C\n0.652486 0.090092 0.726395 C\n0.473435 0.442372 0.937778 C\n0.611888 0.355827 0.603265 C\n0.934797 0.623193 0.077840 C\n0.153557 0.399408 0.641477 C\n0.914735 0.725636 0.497639 C\n0.249512 0.047589 0.846996 C\n0.773122 0.391263 0.184396 C\n0.327441 0.599122 0.173002 C\n0.381676 0.507114 0.307684 C\n0.618324 0.492886 0.692316 C\n0.972299 0.649864 0.145913 C\n0.564220 0.144132 0.934772 C\n0.387050 0.114506 0.257264 C\n0.085265 0.274364 0.502361 C\n0.259646 0.706674 0.282165 C\n0.195978 0.938103 0.879996 C\n0.342522 0.482438 0.595339 C\n0.070028 0.363927 0.710923 C\n0.663971 0.414838 0.140428 C\n0.705021 0.799376 0.369365 C\n0.426143 0.141959 0.638552 C\n0.385107 0.371086 0.570654 C\n0.556135 0.179230 0.594200 C\n0.201634 0.157388 0.702706 C\n0.654380 0.164010 0.655456 C\n0.388112 0.644173 0.396735 C\n0.929953 0.470967 0.225157 C\n0.389202 0.753258 0.069911 C\n0.850662 0.710821 0.029620 C\n0.201121 0.499910 0.638051 C\n0.145448 0.151932 0.880949 C\n0.798879 0.500090 0.361949 C\n0.491435 0.971363 0.153847 C\n0.969855 0.572275 0.220989 C\n0.396749 0.918606 0.131349 C\n0.030145 0.427725 0.779011 C\n0.345620 0.835990 0.344544 C\n0.333484 0.507810 0.934251 C\n0.258023 0.318655 0.584676 C\n0.696606 0.282287 0.860004 C\n0.691195 0.118446 0.795925 C\n0.614893 0.628914 0.429346 C\n0.508565 0.028637 0.846153 C\n0.610798 0.246742 0.930089 C\n0.709246 0.928021 0.245021 C\n0.573857 0.858041 0.361448 C\n0.425570 0.533442 0.377049 C\n0.111729 0.555407 0.845020 C\n0.423997 0.161154 0.977362 C\n0.190771 0.179244 0.948360 C\n0.226878 0.608737 0.815604 C\n0.233338 0.163926 0.249019 C\n0.917345 0.758109 0.256009 C\n0.657478 0.517562 0.404661 C\n0.927435 0.077134 0.154030 C\n0.666516 0.492190 0.065749 C\n0.607937 0.401147 0.313644 C\n0.740354 0.293326 0.717835 C\n0.206546 0.328950 0.502210 C\n0.149338 0.289179 0.970380 C\n0.603251 0.081394 0.868651 C\n0.027701 0.350136 0.854087 C\n0.494867 0.425292 0.268360 C\n0.443865 0.820770 0.405800 C\n0.576490 0.937202 0.284794 C\n0.526565 0.557628 0.062222 C\n0.505133 0.574708 0.731640 C\n0.347514 0.909908 0.273605 C\n0.846443 0.600592 0.358523 C\n0.477503 0.567832 0.816979 C\n0.934067 0.763800 0.165398 C\n0.669495 0.885898 0.048110 C\n0.854552 0.848068 0.119051 C\n0.435886 0.531552 0.619140 C\n0.888271 0.444593 0.154980 C\n0.226583 0.872997 0.522858 C\n0.497275 0.327998 0.969954 C\n0.574430 0.466558 0.622951 C\n0.738092 0.216564 0.791908 C\n0.618437 0.724936 0.000612 C\n0.065203 0.376807 0.922160 C\n0.304445 0.732290 0.348150 C\n0.625437 0.955573 0.113012 C\n0.612950 0.885494 0.742736 C\n0.941013 0.840705 0.297141 O\n0.058987 0.159295 0.702859 O\n0.052448 0.293627 0.426699 F\n0.812584 0.076869 0.408137 F\n0.971860 0.319669 0.554522 F\n0.135011 0.923519 0.472367 F\n0.893336 0.083011 0.235075 F\n0.028140 0.680331 0.445478 F\n0.631111 0.003561 0.537211 F\n0.312323 0.283249 0.444516 F\n0.947552 0.706373 0.573301 F\n0.542403 0.817897 0.799363 F\n0.962070 0.174477 0.116894 F\n0.788009 0.851069 0.824724 F\n0.700475 0.155791 0.134214 F\n0.960948 0.009130 0.860654 F\n0.148207 0.114608 0.308110 F\n0.545144 0.155688 0.457674 F\n0.120528 0.161582 0.524062 F\n0.687677 0.716751 0.555484 F\n0.039052 0.990870 0.139346 F\n0.845262 0.066400 0.036801 F\n0.221356 0.762765 0.542828 F\n0.600098 0.867224 0.667425 F\n0.106664 0.916989 0.764925 F\n0.851793 0.885392 0.691890 F\n0.399902 0.132776 0.332575 F\n0.457597 0.182103 0.200637 F\n0.454856 0.844312 0.542326 F\n0.187416 0.923131 0.591863 F\n0.037930 0.825523 0.883106 F\n0.299525 0.844209 0.865786 F\n0.864989 0.076481 0.527633 F\n0.200208 0.276296 0.254181 F\n0.778644 0.237235 0.457172 F\n0.154738 0.933600 0.963199 F\n0.879472 0.838418 0.475938 F\n0.837179 0.558217 0.525401 F\n0.799792 0.723704 0.745819 F\n0.162821 0.441783 0.474599 F\n0.211991 0.148931 0.175276 F\n0.368889 0.996439 0.462789 F\n",
"nsites": 178,
"nelements": 3,
"elements": [
"C",
"O",
"F"
],
"chemical_system": "C-F-O",
"density": 2.016398049437362,
"density_atomic": 0.08911802801422855,
"volume": 1997.351197802319,
"volume_molar": 6.7574887979326785,
"formula_full": "C136 O2 F40",
"formula_reduced": "C68OF20",
"formula_anonymous": "AB20C68",
"energy": -1400.74516118,
"energy_per_atom": -7.869354838089888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1380.89116118,
"band_gap": 1.4323,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009687,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.583000Z",
"spacegroup": 2
}
]
}