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=12155",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=12153",
"results": [
{
"id": "mp-1198276",
"created_at": "2022-09-04T14:40:29.823018Z",
"structure_string": "Ag16 Sb48 Pb16 S96\n1.0\n0.026455 0.000000 -13.257310\n0.000000 -17.279359 0.000000\n-19.461453 0.000000 0.041630\nAg Sb Pb S\n16 48 16 96\ndirect\n0.650674 0.313672 0.643943 Ag\n0.849326 0.813672 0.356057 Ag\n0.349326 0.686328 0.356057 Ag\n0.150674 0.186328 0.643943 Ag\n0.165795 0.678039 0.856868 Ag\n0.334205 0.178039 0.143132 Ag\n0.834205 0.321961 0.143132 Ag\n0.665795 0.821961 0.856868 Ag\n0.674598 0.552343 0.644394 Ag\n0.825402 0.052343 0.355606 Ag\n0.325402 0.447657 0.355606 Ag\n0.174598 0.947657 0.644394 Ag\n0.165591 0.432818 0.866921 Ag\n0.334409 0.932818 0.133079 Ag\n0.834409 0.567182 0.133079 Ag\n0.665591 0.067182 0.866921 Ag\n0.153570 0.189828 0.876968 Sb\n0.346430 0.689828 0.123032 Sb\n0.846430 0.810172 0.123032 Sb\n0.653570 0.310172 0.876968 Sb\n0.114128 0.800423 0.044213 Sb\n0.385872 0.300423 0.955787 Sb\n0.885872 0.199577 0.955787 Sb\n0.614128 0.699577 0.044213 Sb\n0.375961 0.316597 0.553925 Sb\n0.124039 0.816597 0.446075 Sb\n0.624039 0.683403 0.446075 Sb\n0.875961 0.183403 0.553925 Sb\n0.874676 0.685422 0.552353 Sb\n0.625324 0.185422 0.447647 Sb\n0.125324 0.314578 0.447647 Sb\n0.374676 0.814578 0.552353 Sb\n0.365562 0.828157 0.941640 Sb\n0.134438 0.328157 0.058360 Sb\n0.634438 0.171843 0.058360 Sb\n0.865562 0.671843 0.941640 Sb\n0.125908 0.689944 0.636501 Sb\n0.374092 0.189944 0.363499 Sb\n0.874092 0.310056 0.363499 Sb\n0.625908 0.810056 0.636501 Sb\n0.622581 0.567112 0.851555 Sb\n0.877419 0.067112 0.148445 Sb\n0.377419 0.432888 0.148445 Sb\n0.122581 0.932888 0.851555 Sb\n0.376385 0.564440 0.939332 Sb\n0.123615 0.064440 0.060668 Sb\n0.623615 0.435560 0.060668 Sb\n0.876385 0.935560 0.939332 Sb\n0.147341 0.433841 0.627153 Sb\n0.352659 0.933841 0.372847 Sb\n0.852659 0.566159 0.372847 Sb\n0.647341 0.066159 0.627153 Sb\n0.868098 0.420808 0.559633 Sb\n0.631902 0.920808 0.440367 Sb\n0.131902 0.579192 0.440367 Sb\n0.368098 0.079192 0.559633 Sb\n0.381248 0.063269 0.954767 Sb\n0.118752 0.563269 0.045233 Sb\n0.618752 0.936731 0.045233 Sb\n0.881248 0.436731 0.954767 Sb\n0.619842 0.447138 0.454627 Sb\n0.880158 0.947138 0.545373 Sb\n0.380158 0.552862 0.545373 Sb\n0.119842 0.052862 0.454627 Sb\n0.927519 0.325126 0.756575 Pb\n0.572481 0.825126 0.243425 Pb\n0.072481 0.674874 0.243425 Pb\n0.427519 0.174874 0.756575 Pb\n0.897458 0.807662 0.750249 Pb\n0.602542 0.307662 0.249751 Pb\n0.102542 0.192338 0.249751 Pb\n0.397458 0.692338 0.750249 Pb\n0.912629 0.567960 0.743843 Pb\n0.587371 0.067960 0.256157 Pb\n0.087371 0.432040 0.256157 Pb\n0.412629 0.932040 0.743843 Pb\n0.412640 0.437420 0.749857 Pb\n0.087360 0.937420 0.250143 Pb\n0.587360 0.562580 0.250143 Pb\n0.912640 0.062580 0.749857 Pb\n0.474345 0.200276 0.600264 S\n0.025655 0.700276 0.399736 S\n0.525655 0.799724 0.399736 S\n0.974345 0.299724 0.600264 S\n0.208125 0.699103 0.983787 S\n0.291875 0.199103 0.016213 S\n0.791875 0.300897 0.016213 S\n0.708125 0.800897 0.983787 S\n0.492682 0.669599 0.893646 S\n0.007318 0.169599 0.106354 S\n0.507318 0.330401 0.106354 S\n0.992682 0.830401 0.893646 S\n0.281574 0.293145 0.845779 S\n0.218426 0.793145 0.154221 S\n0.718426 0.706855 0.154221 S\n0.781574 0.206855 0.845779 S\n0.510061 0.148758 0.905934 S\n0.989939 0.648758 0.094066 S\n0.489939 0.851242 0.094066 S\n0.010061 0.351242 0.905934 S\n0.734369 0.335443 0.504076 S\n0.765631 0.835443 0.495924 S\n0.265631 0.664557 0.495924 S\n0.234369 0.164557 0.504076 S\n0.280398 0.813235 0.828884 S\n0.219602 0.313235 0.171116 S\n0.719602 0.186765 0.171116 S\n0.780398 0.686765 0.828884 S\n0.065520 0.190045 0.765875 S\n0.434480 0.690045 0.234125 S\n0.934480 0.809955 0.234125 S\n0.565520 0.309955 0.765875 S\n0.996196 0.788445 0.591970 S\n0.503804 0.288445 0.408030 S\n0.003804 0.211555 0.408030 S\n0.496196 0.711555 0.591970 S\n0.772629 0.687507 0.658437 S\n0.727371 0.187507 0.341563 S\n0.227371 0.312493 0.341563 S\n0.272629 0.812493 0.658437 S\n0.050933 0.694643 0.755474 S\n0.449067 0.194643 0.244526 S\n0.949067 0.305357 0.244526 S\n0.550933 0.805357 0.755474 S\n0.259698 0.321028 0.658788 S\n0.240302 0.821028 0.341212 S\n0.740302 0.678972 0.341212 S\n0.759698 0.178972 0.658788 S\n0.498692 0.462316 0.901990 S\n0.001308 0.962316 0.098010 S\n0.501308 0.537684 0.098010 S\n0.998692 0.037684 0.901990 S\n0.227003 0.909535 0.997241 S\n0.272997 0.409535 0.002759 S\n0.772997 0.090465 0.002759 S\n0.727003 0.590465 0.997241 S\n0.273235 0.540940 0.655838 S\n0.226765 0.040940 0.344162 S\n0.726765 0.459060 0.344162 S\n0.773235 0.959060 0.655838 S\n0.471107 0.942254 0.902417 S\n0.028893 0.442254 0.097583 S\n0.528893 0.057746 0.097583 S\n0.971107 0.557746 0.902417 S\n0.266492 0.076315 0.847814 S\n0.233508 0.576315 0.152186 S\n0.733508 0.923685 0.152186 S\n0.766492 0.423685 0.847814 S\n0.721445 0.543012 0.516619 S\n0.778555 0.043012 0.483381 S\n0.278555 0.456988 0.483381 S\n0.221445 0.956988 0.516619 S\n0.072777 0.444794 0.742552 S\n0.427223 0.944794 0.257448 S\n0.927223 0.555206 0.257448 S\n0.572777 0.055206 0.742552 S\n0.497282 0.411781 0.598911 S\n0.002718 0.911781 0.401089 S\n0.502718 0.588219 0.401089 S\n0.997282 0.088219 0.598911 S\n0.992677 0.582009 0.597127 S\n0.507323 0.082009 0.402873 S\n0.007323 0.417991 0.402873 S\n0.492677 0.917991 0.597127 S\n0.271882 0.552159 0.836711 S\n0.228118 0.052159 0.163289 S\n0.728118 0.447841 0.163289 S\n0.771882 0.947841 0.836711 S\n0.541904 0.563933 0.733412 S\n0.958096 0.063933 0.266588 S\n0.458096 0.436067 0.266588 S\n0.041904 0.936067 0.733412 S\n0.786266 0.428446 0.671489 S\n0.713734 0.928446 0.328511 S\n0.213734 0.571554 0.328511 S\n0.286266 0.071554 0.671489 S\n",
"nsites": 176,
"nelements": 4,
"elements": [
"Ag",
"Sb",
"Pb",
"S"
],
"chemical_system": "Ag-Pb-S-Sb",
"density": 5.201116939925757,
"density_atomic": 0.03947809797428976,
"volume": 4458.168175037728,
"volume_molar": 15.254384251039498,
"formula_full": "Ag16 Sb48 Pb16 S96",
"formula_reduced": "AgSb3PbS6",
"formula_anonymous": "ABC3D6",
"energy": -796.58884941,
"energy_per_atom": -4.526073008011363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -748.30084941,
"band_gap": 1.1056,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002611,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.855000Z",
"spacegroup": 14
},
{
"id": "mp-600205",
"created_at": "2022-09-04T14:48:23.236316Z",
"structure_string": "H80 C40 Se8 S16 N24 Cl8\n1.0\n9.060123 0.000000 0.000000\n0.000000 11.717856 0.000000\n0.000000 0.000000 22.306990\nH C Se S N Cl\n80 40 8 16 24 8\ndirect\n0.407160 0.973952 0.337375 H\n0.592840 0.473952 0.162625 H\n0.298919 0.291700 0.102663 H\n0.710610 0.769945 0.317225 H\n0.651220 0.513082 0.882221 H\n0.709857 0.523390 0.292881 H\n0.790143 0.023390 0.292881 H\n0.041923 0.166614 0.810920 H\n0.789390 0.269945 0.317225 H\n0.458077 0.833386 0.310920 H\n0.345424 0.857786 0.144436 H\n0.845424 0.642214 0.855564 H\n0.949137 0.864081 0.110076 H\n0.843794 0.058812 0.750834 H\n0.343794 0.441188 0.249166 H\n0.897662 0.927947 0.785557 H\n0.345424 0.642214 0.644436 H\n0.798919 0.208300 0.897337 H\n0.092840 0.473952 0.337375 H\n0.709857 0.976610 0.792881 H\n0.848780 0.486918 0.382221 H\n0.201081 0.791700 0.102663 H\n0.050863 0.135919 0.889924 H\n0.848780 0.013082 0.882221 H\n0.907160 0.973952 0.162625 H\n0.154576 0.357786 0.144436 H\n0.289390 0.269945 0.182775 H\n0.550863 0.135919 0.610076 H\n0.958077 0.666614 0.689080 H\n0.102338 0.072053 0.214443 H\n0.156206 0.558812 0.749166 H\n0.102338 0.427947 0.714443 H\n0.290143 0.476610 0.707119 H\n0.710610 0.730055 0.817225 H\n0.449137 0.864081 0.389924 H\n0.154576 0.142214 0.644436 H\n0.592840 0.026048 0.662625 H\n0.949137 0.635919 0.610076 H\n0.397662 0.572053 0.214443 H\n0.041923 0.333386 0.310920 H\n0.654576 0.357786 0.355564 H\n0.550863 0.364081 0.110076 H\n0.701081 0.708300 0.897337 H\n0.210610 0.730055 0.682775 H\n0.151220 0.986918 0.117779 H\n0.407160 0.526048 0.837375 H\n0.298919 0.208300 0.602663 H\n0.449137 0.635919 0.889924 H\n0.789390 0.230055 0.817225 H\n0.050863 0.364081 0.389924 H\n0.790143 0.476610 0.792881 H\n0.151220 0.513082 0.617779 H\n0.348780 0.486918 0.117779 H\n0.397662 0.927947 0.714443 H\n0.092840 0.026048 0.837375 H\n0.343794 0.058812 0.749166 H\n0.201081 0.708300 0.602663 H\n0.209857 0.976610 0.707119 H\n0.656206 0.558812 0.750834 H\n0.348780 0.013082 0.617779 H\n0.602338 0.072053 0.285557 H\n0.654576 0.142214 0.855564 H\n0.798919 0.291700 0.397337 H\n0.458077 0.666614 0.810920 H\n0.156206 0.941188 0.249166 H\n0.209857 0.523390 0.207119 H\n0.845424 0.857786 0.355564 H\n0.289390 0.230055 0.682775 H\n0.907160 0.526048 0.662625 H\n0.290143 0.023390 0.207119 H\n0.541923 0.333386 0.189080 H\n0.602338 0.427947 0.785557 H\n0.541923 0.166614 0.689080 H\n0.651220 0.986918 0.382221 H\n0.701081 0.791700 0.397337 H\n0.210610 0.769945 0.182775 H\n0.958077 0.833386 0.189080 H\n0.656206 0.941188 0.250834 H\n0.843794 0.441188 0.250834 H\n0.897662 0.572053 0.285557 H\n0.378097 0.255984 0.842445 C\n0.878097 0.255984 0.657555 C\n0.378097 0.244016 0.342445 C\n0.024640 0.398330 0.345483 C\n0.947435 0.573106 0.103421 C\n0.174449 0.997082 0.210574 C\n0.024640 0.101670 0.845483 C\n0.052565 0.426894 0.896579 C\n0.825551 0.497082 0.289426 C\n0.621903 0.744016 0.157555 C\n0.975360 0.898330 0.154517 C\n0.269916 0.329938 0.145929 C\n0.674449 0.997082 0.289426 C\n0.524640 0.398330 0.154517 C\n0.475360 0.601670 0.845483 C\n0.230084 0.670062 0.645929 C\n0.825551 0.002918 0.789426 C\n0.975360 0.601670 0.654517 C\n0.621903 0.755984 0.657555 C\n0.269916 0.170062 0.645929 C\n0.947435 0.926894 0.603421 C\n0.524640 0.101670 0.654517 C\n0.674449 0.502918 0.789426 C\n0.325551 0.002918 0.710574 C\n0.230084 0.829938 0.145929 C\n0.052565 0.073106 0.396579 C\n0.475360 0.898330 0.345483 C\n0.769916 0.329938 0.354071 C\n0.174449 0.502918 0.710574 C\n0.552565 0.073106 0.103421 C\n0.878097 0.244016 0.157555 C\n0.121903 0.755984 0.842445 C\n0.769916 0.170062 0.854071 C\n0.730084 0.670062 0.854071 C\n0.325551 0.497082 0.210574 C\n0.121903 0.744016 0.342445 C\n0.552565 0.426894 0.603421 C\n0.447435 0.573106 0.396579 C\n0.730084 0.829938 0.354071 C\n0.447435 0.926894 0.896579 C\n0.339725 0.120107 0.464055 Se\n0.339725 0.379893 0.964055 Se\n0.839725 0.120107 0.035945 Se\n0.839725 0.379893 0.535945 Se\n0.660275 0.879893 0.535945 Se\n0.660275 0.620107 0.035945 Se\n0.160275 0.879893 0.964055 Se\n0.160275 0.620107 0.464055 Se\n0.128350 0.789616 0.413255 S\n0.086655 0.128035 0.464177 S\n0.586655 0.371965 0.535823 S\n0.913345 0.871965 0.535823 S\n0.128350 0.710384 0.913255 S\n0.871650 0.289616 0.086745 S\n0.086655 0.371965 0.964177 S\n0.413345 0.871965 0.964177 S\n0.371650 0.289616 0.413255 S\n0.586655 0.128035 0.035823 S\n0.913345 0.628035 0.035823 S\n0.413345 0.628035 0.464177 S\n0.628350 0.789616 0.086745 S\n0.371650 0.210384 0.913255 S\n0.628350 0.710384 0.586745 S\n0.871650 0.210384 0.586745 S\n0.365668 0.067722 0.655077 N\n0.526156 0.463920 0.651277 N\n0.616876 0.783954 0.708344 N\n0.383124 0.216046 0.291656 N\n0.026156 0.463920 0.848723 N\n0.634332 0.932278 0.344923 N\n0.365668 0.432278 0.155077 N\n0.026156 0.036080 0.348723 N\n0.526156 0.036080 0.151277 N\n0.383124 0.283954 0.791656 N\n0.865668 0.432278 0.344923 N\n0.134332 0.567722 0.655077 N\n0.634332 0.567722 0.844923 N\n0.883124 0.283954 0.708344 N\n0.883124 0.216046 0.208344 N\n0.116876 0.783954 0.791656 N\n0.616876 0.716046 0.208344 N\n0.973844 0.536080 0.151277 N\n0.473844 0.963920 0.848723 N\n0.473844 0.536080 0.348723 N\n0.116876 0.716046 0.291656 N\n0.134332 0.932278 0.155077 N\n0.865668 0.067722 0.844923 N\n0.973844 0.963920 0.651277 N\n0.826101 0.589261 0.459562 Cl\n0.173899 0.410739 0.540438 Cl\n0.826101 0.910739 0.959562 Cl\n0.173899 0.089261 0.040438 Cl\n0.326101 0.910739 0.540438 Cl\n0.673899 0.410739 0.959562 Cl\n0.326101 0.589261 0.040438 Cl\n0.673899 0.089261 0.459562 Cl\n",
"nsites": 176,
"nelements": 6,
"elements": [
"H",
"C",
"Se",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-S-Se",
"density": 1.6306280823277204,
"density_atomic": 0.07431721817030804,
"volume": 2368.22642629965,
"volume_molar": 8.10329141518651,
"formula_full": "H80 C40 Se8 S16 N24 Cl8",
"formula_reduced": "H10C5SeS2N3Cl",
"formula_anonymous": "ABC2D3E5F10",
"energy": -984.1137285,
"energy_per_atom": -5.591555275568182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -958.7137285,
"band_gap": 2.446,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0066869,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:29.875000Z",
"spacegroup": 61
},
{
"id": "mp-686087",
"created_at": "2022-09-04T14:40:57.941809Z",
"structure_string": "Li9 Nb48 Cl120\n1.0\n17.156129 0.015961 -6.075478\n-8.554104 14.813155 -6.046733\n-0.009026 0.019514 18.200851\nLi Nb Cl\n9 48 120\ndirect\n0.249699 0.414127 0.163926 Li\n0.585625 0.249848 0.835515 Li\n0.413360 0.163574 0.249497 Li\n0.807664 0.750895 0.558117 Li\n0.943565 0.750624 0.693841 Li\n0.750296 0.192725 0.443061 Li\n0.807323 0.556913 0.249509 Li\n0.943343 0.693085 0.249843 Li\n0.749948 0.056911 0.306789 Li\n0.025515 0.482813 0.891999 Nb\n0.109880 0.976882 0.518942 Nb\n0.020184 0.475543 0.609831 Nb\n0.109859 0.633122 0.590924 Nb\n0.091503 0.457225 0.483943 Nb\n0.392033 0.908948 0.866255 Nb\n0.091521 0.134472 0.607739 Nb\n0.020444 0.044640 0.410350 Nb\n0.390998 0.980651 0.523812 Nb\n0.132298 0.608730 0.089501 Nb\n0.041907 0.411701 0.016306 Nb\n0.366510 0.410218 0.890887 Nb\n0.589454 0.980671 0.956422 Nb\n0.024088 0.042377 0.132901 Nb\n0.041214 0.130321 0.025548 Nb\n0.408878 0.890960 0.367100 Nb\n0.516132 0.908678 0.542087 Nb\n0.366797 0.457684 0.476408 Nb\n0.522142 0.393526 0.981217 Nb\n0.540937 0.517821 0.908562 Nb\n0.129533 0.023890 0.042279 Nb\n0.522606 0.632639 0.542815 Nb\n0.542067 0.525644 0.633606 Nb\n0.516574 0.104441 0.974068 Nb\n0.481002 0.890044 0.022170 Nb\n0.458445 0.476725 0.371087 Nb\n0.474403 0.369923 0.459151 Nb\n0.866924 0.974887 0.958457 Nb\n0.457258 0.482880 0.087346 Nb\n0.473995 0.607617 0.016428 Nb\n0.628543 0.542007 0.525824 Nb\n0.480849 0.087526 0.458511 Nb\n0.587742 0.104655 0.629687 Nb\n0.957830 0.868090 0.977466 Nb\n0.974636 0.958451 0.871816 Nb\n0.410615 0.015476 0.040229 Nb\n0.628079 0.587506 0.102778 Nb\n0.958520 0.590662 0.980808 Nb\n0.869804 0.395041 0.910692 Nb\n0.602948 0.015225 0.474510 Nb\n0.985300 0.958674 0.588170 Nb\n0.913960 0.871662 0.395722 Nb\n0.603742 0.086264 0.127413 Nb\n0.914089 0.542711 0.518423 Nb\n0.897591 0.370462 0.413925 Nb\n0.985287 0.526521 0.397351 Nb\n0.897520 0.026960 0.483724 Nb\n0.975935 0.517343 0.103879 Nb\n0.125009 0.984296 0.895869 Cl\n0.023681 0.709360 0.627639 Cl\n0.106126 0.921399 0.626298 Cl\n0.023512 0.814765 0.396172 Cl\n0.051419 0.448667 0.749883 Cl\n0.078307 0.374319 0.894875 Cl\n0.183675 0.605817 0.979373 Cl\n0.269630 0.910681 0.895858 Cl\n0.141925 0.627162 0.730458 Cl\n0.014776 0.103370 0.873931 Cl\n0.106010 0.684651 0.479666 Cl\n0.250223 0.948764 0.551046 Cl\n0.249740 0.800895 0.698438 Cl\n0.127443 0.420876 0.606196 Cl\n0.088380 0.485273 0.359458 Cl\n0.103504 0.873034 0.014910 Cl\n0.088529 0.103249 0.729285 Cl\n0.357328 0.768232 0.872239 Cl\n0.014907 0.411669 0.141112 Cl\n0.103720 0.731456 0.088935 Cl\n0.230623 0.603612 0.588538 Cl\n0.125635 0.641303 0.229983 Cl\n0.295707 0.373495 0.978618 Cl\n0.316210 0.521071 0.894352 Cl\n0.199021 0.301859 0.750325 Cl\n0.268803 0.857825 0.372690 Cl\n0.127399 0.206402 0.521342 Cl\n0.394247 0.873561 0.578113 Cl\n0.199637 0.397516 0.448903 Cl\n0.051337 0.102691 0.301652 Cl\n0.479025 0.873409 0.795416 Cl\n0.373524 0.979156 0.295896 Cl\n0.077978 0.204075 0.183530 Cl\n0.589106 0.857777 0.985456 Cl\n0.230969 0.127242 0.642288 Cl\n0.103490 0.302112 0.051033 Cl\n0.300857 0.749896 0.198626 Cl\n0.206293 0.521583 0.127236 Cl\n0.372778 0.269354 0.857827 Cl\n0.514903 0.642301 0.911002 Cl\n0.371965 0.603627 0.514550 Cl\n0.142324 0.014647 0.411398 Cl\n0.396042 0.410796 0.768816 Cl\n0.410830 0.768858 0.396142 Cl\n0.396009 0.485072 0.627156 Cl\n0.293834 0.421182 0.315243 Cl\n0.374197 0.894240 0.077956 Cl\n0.316354 0.295935 0.421782 Cl\n0.698304 0.948660 0.897474 Cl\n0.551023 0.800617 0.602482 Cl\n0.183027 0.077658 0.204365 Cl\n0.577996 0.683881 0.704423 Cl\n0.394631 0.020530 0.816488 Cl\n0.520340 0.894641 0.316614 Cl\n0.203732 0.182844 0.077794 Cl\n0.485143 0.627138 0.396620 Cl\n0.602174 0.551238 0.801261 Cl\n0.552288 0.251138 0.948937 Cl\n0.578834 0.393821 0.872591 Cl\n0.357738 0.088537 0.485061 Cl\n0.641210 0.911107 0.514785 Cl\n0.421996 0.605385 0.125677 Cl\n0.448669 0.750198 0.051019 Cl\n0.396743 0.447827 0.199019 Cl\n0.514791 0.373595 0.603883 Cl\n0.795751 0.816035 0.922134 Cl\n0.478425 0.105660 0.684650 Cl\n0.603421 0.976678 0.183946 Cl\n0.420923 0.315384 0.294137 Cl\n0.816645 0.921877 0.796332 Cl\n0.447650 0.198356 0.396651 Cl\n0.301942 0.050891 0.103325 Cl\n0.683971 0.707573 0.580733 Cl\n0.626423 0.105253 0.922221 Cl\n0.703543 0.578088 0.683268 Cl\n0.604431 0.515715 0.374941 Cl\n0.588301 0.229678 0.603169 Cl\n0.604181 0.588564 0.229035 Cl\n0.859828 0.984705 0.588219 Cl\n0.625931 0.396848 0.485158 Cl\n0.484949 0.358714 0.088610 Cl\n0.626600 0.730083 0.141090 Cl\n0.796277 0.479951 0.874115 Cl\n0.697954 0.249059 0.801364 Cl\n0.897901 0.698662 0.948990 Cl\n0.771618 0.874982 0.359756 Cl\n0.411634 0.140941 0.014889 Cl\n0.919159 0.792544 0.816045 Cl\n0.625528 0.020256 0.703623 Cl\n0.521383 0.127031 0.206046 Cl\n0.806634 0.613484 0.556730 Cl\n0.943123 0.886355 0.693036 Cl\n0.603178 0.126525 0.419424 Cl\n0.873113 0.791575 0.476695 Cl\n0.729404 0.140477 0.624834 Cl\n0.806773 0.693312 0.249978 Cl\n0.683759 0.476702 0.103088 Cl\n0.703588 0.625635 0.020001 Cl\n0.873663 0.358911 0.769911 Cl\n0.772047 0.396860 0.412077 Cl\n0.896280 0.270481 0.911398 Cl\n0.985420 0.589195 0.857436 Cl\n0.641147 0.229487 0.126211 Cl\n0.911717 0.896373 0.270810 Cl\n0.896334 0.126547 0.985179 Cl\n0.911796 0.515171 0.640664 Cl\n0.873166 0.581815 0.396279 Cl\n0.749876 0.193146 0.306576 Cl\n0.749825 0.056687 0.443170 Cl\n0.896406 0.313993 0.523432 Cl\n0.985067 0.896047 0.127853 Cl\n0.860074 0.375283 0.272064 Cl\n0.729817 0.088506 0.104167 Cl\n0.817214 0.395106 0.020963 Cl\n0.919440 0.626810 0.103337 Cl\n0.943169 0.556759 0.249914 Cl\n0.979720 0.184489 0.605482 Cl\n0.896480 0.081916 0.373220 Cl\n0.979942 0.295147 0.374334 Cl\n0.872957 0.014726 0.104117 Cl\n",
"nsites": 177,
"nelements": 3,
"elements": [
"Li",
"Nb",
"Cl"
],
"chemical_system": "Cl-Li-Nb",
"density": 3.1474695726778537,
"density_atomic": 0.03822720144351396,
"volume": 4630.210774428316,
"volume_molar": 15.753548605692616,
"formula_full": "Li9 Nb48 Cl120",
"formula_reduced": "Li3(Nb2Cl5)8",
"formula_anonymous": "A3B16C40",
"energy": -1026.87184991,
"energy_per_atom": -5.80153587519774,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -953.19184991,
"band_gap": 0.0310000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09Z",
"spacegroup": 1
},
{
"id": "mp-705959",
"created_at": "2022-09-04T14:43:34.393807Z",
"structure_string": "V8 Sn16 H85 C32 O36\n1.0\n-12.867402 0.000000 0.000000\n-0.028810 -13.405023 0.000000\n-0.032856 -0.003789 13.643733\nV Sn H C O\n8 16 85 32 36\ndirect\n0.476473 0.748661 0.630130 V\n0.976238 0.248483 0.869808 V\n0.976207 0.751567 0.869757 V\n0.476729 0.251539 0.630277 V\n0.523164 0.748384 0.369239 V\n0.023211 0.248307 0.130938 V\n0.023471 0.751812 0.130423 V\n0.524301 0.253476 0.369494 V\n0.208102 0.746377 0.730589 Sn\n0.877762 0.999909 0.801501 Sn\n0.708154 0.246335 0.769445 Sn\n0.708137 0.753735 0.769430 Sn\n0.629896 0.000135 0.714419 Sn\n0.377981 0.500098 0.698282 Sn\n0.208380 0.254034 0.730029 Sn\n0.129638 0.500248 0.785681 Sn\n0.791511 0.746373 0.269805 Sn\n0.366274 0.996460 0.284370 Sn\n0.291837 0.244908 0.230006 Sn\n0.291414 0.752307 0.229483 Sn\n0.118470 0.000393 0.195963 Sn\n0.868979 0.499767 0.220229 Sn\n0.791900 0.253687 0.269909 Sn\n0.617633 0.499957 0.303395 Sn\n0.487304 0.433593 0.854378 H\n0.384305 0.566357 0.510926 H\n0.306109 0.887515 0.837186 H\n0.303546 0.771754 0.903023 H\n0.190487 0.850807 0.902212 H\n0.152807 0.840570 0.561068 H\n0.109786 0.567365 0.973511 H\n0.113281 0.712460 0.557725 H\n0.038066 0.800548 0.626125 H\n0.987326 0.066492 0.645316 H\n0.987479 0.933602 0.645300 H\n0.965616 0.432848 0.681317 H\n0.875797 0.000140 0.601497 H\n0.883658 0.066450 0.988918 H\n0.884162 0.933651 0.988993 H\n0.806170 0.387474 0.662636 H\n0.806366 0.612357 0.662569 H\n0.803775 0.271818 0.596694 H\n0.803697 0.728090 0.596698 H\n0.764149 0.999986 0.968471 H\n0.729148 0.999805 0.540928 H\n0.690698 0.350775 0.597862 H\n0.690770 0.649378 0.597898 H\n0.652673 0.340503 0.938869 H\n0.652837 0.659452 0.938851 H\n0.610306 0.067530 0.526628 H\n0.609992 0.932783 0.526610 H\n0.612983 0.212484 0.942455 H\n0.612858 0.787505 0.942526 H\n0.537912 0.300552 0.874150 H\n0.538024 0.699607 0.874063 H\n0.551023 0.999995 0.899252 H\n0.487191 0.566454 0.854405 H\n0.465310 0.067302 0.818993 H\n0.465501 0.932845 0.818879 H\n0.375582 0.500091 0.898484 H\n0.384370 0.433679 0.510974 H\n0.306672 0.112650 0.836971 H\n0.304253 0.228607 0.902592 H\n0.264370 0.500131 0.531854 H\n0.228946 0.499892 0.958751 H\n0.191244 0.150656 0.901224 H\n0.152996 0.159426 0.560974 H\n0.109927 0.432684 0.973472 H\n0.112941 0.287547 0.557404 H\n0.038246 0.199669 0.626291 H\n0.051358 0.500006 0.600809 H\n0.035099 0.432516 0.319059 H\n0.965368 0.567330 0.681189 H\n0.961575 0.804722 0.372632 H\n0.889401 0.713628 0.441717 H\n0.846072 0.840748 0.438461 H\n0.807901 0.850370 0.099595 H\n0.695666 0.771059 0.097569 H\n0.691107 0.887033 0.163374 H\n0.545235 0.058225 0.181901 H\n0.458104 0.989289 0.096087 H\n0.461396 0.304596 0.127234 H\n0.462112 0.694828 0.126440 H\n0.389931 0.213554 0.057904 H\n0.389433 0.786141 0.058273 H\n0.396094 0.060844 0.481170 H\n0.345800 0.340659 0.061868 H\n0.346976 0.658811 0.060508 H\n0.308876 0.349221 0.400476 H\n0.308624 0.649801 0.401299 H\n0.273783 0.987795 0.469299 H\n0.235408 0.990486 0.022909 H\n0.195676 0.271081 0.402746 H\n0.195757 0.728891 0.402266 H\n0.193714 0.386707 0.336215 H\n0.193289 0.612238 0.337642 H\n0.108756 0.055738 0.998220 H\n0.109769 0.000832 0.413551 H\n0.034813 0.567400 0.318962 H\n0.950076 0.500026 0.400694 H\n0.961813 0.195078 0.372797 H\n0.889430 0.286290 0.441818 H\n0.846231 0.159283 0.438530 H\n0.808992 0.150448 0.099013 H\n0.778944 0.500148 0.021144 H\n0.735450 0.499830 0.488858 H\n0.695602 0.228917 0.097534 H\n0.693827 0.112814 0.163357 H\n0.610525 0.499980 0.086109 H\n0.257495 0.824631 0.859733 C\n0.116587 0.780024 0.602854 C\n0.939455 0.000088 0.654638 C\n0.848445 0.999986 0.956687 C\n0.757626 0.324604 0.640179 C\n0.757685 0.675351 0.640183 C\n0.645618 0.000001 0.557100 C\n0.616360 0.280026 0.897258 C\n0.616397 0.720029 0.897254 C\n0.512593 0.000041 0.827401 C\n0.439307 0.500073 0.845104 C\n0.348670 0.500071 0.543282 C\n0.258391 0.176111 0.858966 C\n0.145414 0.499991 0.942903 C\n0.116616 0.220075 0.602691 C\n0.012718 0.500064 0.672747 C\n0.884104 0.781175 0.396581 C\n0.740517 0.824287 0.141251 C\n0.476947 0.011680 0.170976 C\n0.384166 0.280951 0.103155 C\n0.384558 0.718122 0.102716 C\n0.347217 0.012149 0.437075 C\n0.241731 0.323326 0.358786 C\n0.241624 0.675590 0.359196 C\n0.157602 0.011731 0.046945 C\n0.069471 0.998820 0.343058 C\n0.988409 0.499978 0.328726 C\n0.884305 0.218743 0.396717 C\n0.847149 0.499918 0.068509 C\n0.741692 0.176278 0.140995 C\n0.659944 0.500045 0.452030 C\n0.569076 0.500215 0.156126 C\n0.568418 0.821047 0.692325 O\n0.491523 0.629829 0.668910 O\n0.351934 0.786685 0.656171 O\n0.246888 0.598895 0.734841 O\n0.068217 0.320913 0.807330 O\n0.068402 0.678964 0.807329 O\n0.000598 0.255934 0.000591 O\n0.991949 0.129333 0.831404 O\n0.991430 0.870444 0.830742 O\n0.851814 0.286184 0.843890 O\n0.851954 0.713779 0.843885 O\n0.746898 0.098744 0.765102 O\n0.746946 0.901189 0.765085 O\n0.568666 0.178859 0.692585 O\n0.499772 0.241961 0.499363 O\n0.491499 0.370331 0.668863 O\n0.352269 0.213255 0.655736 O\n0.246972 0.401382 0.734629 O\n0.750857 0.598673 0.265164 O\n0.647154 0.786461 0.345192 O\n0.509556 0.627630 0.331141 O\n0.499534 0.757027 0.498931 O\n0.430837 0.822655 0.306913 O\n0.249911 0.098255 0.236545 O\n0.250199 0.900162 0.234550 O\n0.146905 0.286678 0.156205 O\n0.147287 0.712249 0.155716 O\n0.008151 0.128203 0.169792 O\n0.009822 0.872374 0.168585 O\n0.000200 0.743540 0.000540 O\n0.930904 0.321657 0.193052 O\n0.931121 0.679161 0.192759 O\n0.750821 0.401457 0.265203 O\n0.647976 0.213566 0.344384 O\n0.510300 0.374551 0.331779 O\n0.433022 0.181209 0.307389 O\n",
"nsites": 177,
"nelements": 5,
"elements": [
"V",
"Sn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Sn-V",
"density": 2.3657914635758184,
"density_atomic": 0.07521104478706159,
"volume": 2353.3777585609205,
"volume_molar": 8.00698990028653,
"formula_full": "V8 Sn16 H85 C32 O36",
"formula_reduced": "V8Sn16H85(C8O9)4",
"formula_anonymous": "A8B16C32D36E85",
"energy": -1004.49858858,
"energy_per_atom": -5.67513326881356,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -966.16658858,
"band_gap": 1.5383,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.0033151,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.423000Z",
"spacegroup": 1
},
{
"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-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-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-1229319",
"created_at": "2022-09-04T14:46:02.028913Z",
"structure_string": "Co40 As24 O114\n1.0\n-6.358895 11.105428 -4.983793\n-12.860724 0.000000 5.164643\n6.358895 11.105428 4.983793\nCo As O\n40 24 114\ndirect\n0.205203 0.794096 0.794660 Co\n0.893843 0.106992 0.105603 Co\n0.705340 0.294096 0.294797 Co\n0.394397 0.606992 0.606157 Co\n0.479948 0.087806 0.447586 Co\n0.150773 0.413960 0.770877 Co\n0.817423 0.753422 0.105253 Co\n0.248979 0.096565 0.179599 Co\n0.914692 0.434988 0.516700 Co\n0.585148 0.766706 0.846932 Co\n0.231110 0.848658 0.413813 Co\n0.903697 0.178548 0.750821 Co\n0.566246 0.514063 0.083516 Co\n0.387969 0.178601 0.253623 Co\n0.057959 0.509134 0.585348 Co\n0.722649 0.845632 0.919932 Co\n0.418648 0.932887 0.501604 Co\n0.081905 0.266737 0.838802 Co\n0.751819 0.601740 0.169652 Co\n0.156619 0.919360 0.272982 Co\n0.823375 0.250048 0.611998 Co\n0.489036 0.586347 0.944770 Co\n0.330348 0.101740 0.748181 Co\n0.998396 0.432887 0.081352 Co\n0.661198 0.766737 0.418095 Co\n0.555230 0.086347 0.010964 Co\n0.227018 0.419360 0.343381 Co\n0.888002 0.750048 0.676625 Co\n0.580068 0.345632 0.777351 Co\n0.246377 0.678601 0.112031 Co\n0.914652 0.009134 0.442041 Co\n0.416484 0.014063 0.933754 Co\n0.086187 0.348658 0.268890 Co\n0.749179 0.678548 0.596303 Co\n0.394747 0.253422 0.682577 Co\n0.052414 0.587806 0.020052 Co\n0.729123 0.913960 0.349227 Co\n0.653068 0.266706 0.914852 Co\n0.320401 0.596565 0.251021 Co\n0.983300 0.934988 0.585308 Co\n0.564409 0.769647 0.103569 As\n0.227842 0.104446 0.437648 As\n0.895732 0.435824 0.772319 As\n0.727681 0.935824 0.604268 As\n0.396431 0.269647 0.935591 As\n0.062352 0.604446 0.272158 As\n0.974140 0.877324 0.174331 As\n0.646358 0.204515 0.499123 As\n0.305896 0.545921 0.840422 As\n0.797985 0.495242 0.349037 As\n0.455909 0.835677 0.691053 As\n0.126851 0.173091 0.022907 As\n0.162190 0.691304 0.544390 As\n0.824752 0.023776 0.875396 As\n0.502657 0.351540 0.205949 As\n0.477093 0.673091 0.373149 As\n0.150963 0.995242 0.702015 As\n0.808947 0.335677 0.044091 As\n0.659578 0.045921 0.194104 As\n0.325669 0.377324 0.525860 As\n0.000877 0.704515 0.853642 As\n0.294051 0.851540 0.997343 As\n0.955610 0.191304 0.337810 As\n0.624604 0.523776 0.675248 As\n0.551585 0.920435 0.403069 O\n0.232280 0.265798 0.728305 O\n0.899714 0.596709 0.060500 O\n0.418353 0.074848 0.116094 O\n0.085291 0.408643 0.449604 O\n0.751590 0.741362 0.780296 O\n0.258994 0.784005 0.246370 O\n0.926195 0.114778 0.582004 O\n0.592029 0.447877 0.912269 O\n0.771695 0.765798 0.267720 O\n0.439500 0.096709 0.600286 O\n0.096931 0.420435 0.948415 O\n0.917996 0.614778 0.573805 O\n0.587731 0.947877 0.907971 O\n0.253630 0.284005 0.241006 O\n0.050396 0.908643 0.414709 O\n0.719704 0.241362 0.748410 O\n0.383906 0.574848 0.081647 O\n0.633179 0.084579 0.428466 O\n0.298253 0.427575 0.763333 O\n0.964392 0.759084 0.098166 O\n0.575590 0.761528 0.700316 O\n0.244456 0.099524 0.034985 O\n0.915261 0.426645 0.365605 O\n0.899725 0.034963 0.756048 O\n0.570917 0.365887 0.085507 O\n0.237160 0.701424 0.424177 O\n0.831106 0.890239 0.825464 O\n0.503486 0.220093 0.158800 O\n0.171272 0.556915 0.495584 O\n0.503632 0.828853 0.556444 O\n0.176260 0.167655 0.889197 O\n0.849806 0.497848 0.217032 O\n0.777652 0.155343 0.499611 O\n0.439466 0.496727 0.834790 O\n0.108278 0.825613 0.167743 O\n0.610803 0.667655 0.323740 O\n0.282968 0.997848 0.650194 O\n0.943556 0.328853 0.996368 O\n0.665210 0.996727 0.060534 O\n0.332257 0.325613 0.391722 O\n0.000389 0.655343 0.722348 O\n0.341200 0.720093 0.996514 O\n0.004416 0.056915 0.328728 O\n0.674536 0.390239 0.668894 O\n0.414493 0.865887 0.929083 O\n0.075823 0.201424 0.262840 O\n0.743952 0.534963 0.600275 O\n0.736667 0.927575 0.201747 O\n0.401834 0.259084 0.535608 O\n0.071534 0.584579 0.866821 O\n0.465015 0.599524 0.255544 O\n0.134395 0.926645 0.584739 O\n0.799684 0.261528 0.924410 O\n0.958304 0.967175 0.114893 O\n0.628457 0.299008 0.442922 O\n0.292034 0.637489 0.776139 O\n0.701442 0.439877 0.367309 O\n0.362954 0.772148 0.706477 O\n0.030576 0.118736 0.045353 O\n0.224985 0.705358 0.637844 O\n0.879964 0.040387 0.970091 O\n0.558816 0.370506 0.301279 O\n0.454647 0.618736 0.469424 O\n0.132691 0.939877 0.798558 O\n0.793523 0.272148 0.137046 O\n0.723861 0.137489 0.207966 O\n0.385107 0.467175 0.541696 O\n0.057078 0.799008 0.871543 O\n0.198721 0.870506 0.941184 O\n0.862156 0.205358 0.275015 O\n0.529909 0.540387 0.620036 O\n0.686497 0.719518 0.121697 O\n0.349370 0.054460 0.456941 O\n0.014119 0.388949 0.796796 O\n0.614791 0.791595 0.982918 O\n0.274020 0.129421 0.318777 O\n0.941279 0.462330 0.654521 O\n0.540937 0.651530 0.055629 O\n0.204004 0.987259 0.387879 O\n0.875489 0.316015 0.722976 O\n0.703204 0.888949 0.485881 O\n0.378303 0.219518 0.813503 O\n0.043059 0.554460 0.150630 O\n0.777024 0.816015 0.624511 O\n0.444371 0.151530 0.959063 O\n0.112121 0.487259 0.295996 O\n0.845479 0.962330 0.558721 O\n0.517082 0.291595 0.885209 O\n0.181223 0.629421 0.225980 O\n0.950982 0.711682 0.380845 O\n0.617090 0.042430 0.714032 O\n0.288409 0.379023 0.045149 O\n0.454851 0.879023 0.211591 O\n0.119155 0.211682 0.549018 O\n0.785968 0.542430 0.882910 O\n0.878445 0.927749 0.315644 O\n0.546697 0.263334 0.640654 O\n0.205983 0.600852 0.980248 O\n0.738270 0.633909 0.446712 O\n0.399013 0.973741 0.786246 O\n0.074641 0.312386 0.118255 O\n0.021939 0.785459 0.600696 O\n0.684423 0.118349 0.927600 O\n0.362124 0.448513 0.264692 O\n0.381745 0.812386 0.425359 O\n0.053288 0.133909 0.761730 O\n0.713754 0.473741 0.100987 O\n0.519752 0.100852 0.294017 O\n0.184356 0.427749 0.621555 O\n0.859346 0.763334 0.953303 O\n0.235308 0.948513 0.137876 O\n0.899304 0.285459 0.478061 O\n0.572400 0.618349 0.815577 O\n",
"nsites": 178,
"nelements": 3,
"elements": [
"Co",
"As",
"O"
],
"chemical_system": "As-Co-O",
"density": 4.611603639669085,
"density_atomic": 0.082673606503812,
"volume": 2153.0450590877826,
"volume_molar": 7.2842361845219905,
"formula_full": "Co40 As24 O114",
"formula_reduced": "Co20(As4O19)3",
"formula_anonymous": "A12B20C57",
"energy": -1198.8004267,
"energy_per_atom": -6.734833857865168,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1054.9624267,
"band_gap": 0.1073999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 132.0000009,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.728000Z",
"spacegroup": 9
},
{
"id": "mp-1200392",
"created_at": "2022-09-04T14:45:25.493811Z",
"structure_string": "U12 H48 C16 S14 N4 O84\n1.0\n10.612871 0.000000 0.000000\n-5.306435 9.435824 0.000000\n0.000000 0.000000 23.170413\nU H C S N O\n12 48 16 14 4 84\ndirect\n0.787838 0.490663 0.976426 U\n0.297175 0.509337 0.023574 U\n0.212162 0.509337 0.476426 U\n0.702825 0.490663 0.523574 U\n0.506339 0.488116 0.753114 U\n0.018224 0.511884 0.246886 U\n0.493661 0.511884 0.253114 U\n0.981776 0.488116 0.746886 U\n0.352452 0.941272 0.884815 U\n0.411180 0.058728 0.115185 U\n0.647548 0.058728 0.384815 U\n0.588820 0.941272 0.615185 U\n0.139150 0.189360 0.873962 H\n0.949790 0.810640 0.126038 H\n0.860850 0.810640 0.373962 H\n0.050210 0.189360 0.626038 H\n0.049451 0.217719 0.814131 H\n0.831733 0.782281 0.185869 H\n0.950549 0.782281 0.314131 H\n0.168267 0.217719 0.685869 H\n0.088619 0.073578 0.813046 H\n0.015041 0.926422 0.186954 H\n0.911381 0.926422 0.313046 H\n0.984959 0.073578 0.686954 H\n0.821317 0.927982 0.789997 H\n0.893336 0.072018 0.210003 H\n0.178683 0.072018 0.289997 H\n0.106664 0.927982 0.710003 H\n0.787727 0.071938 0.804870 H\n0.715790 0.928062 0.195130 H\n0.212273 0.928062 0.304870 H\n0.284210 0.071938 0.695130 H\n0.695152 0.910541 0.845296 H\n0.784610 0.089459 0.154704 H\n0.304848 0.089459 0.345296 H\n0.215390 0.910541 0.654704 H\n0.949594 0.863924 0.867537 H\n0.085670 0.136076 0.132463 H\n0.050406 0.136076 0.367537 H\n0.914330 0.863924 0.632463 H\n0.818259 0.853908 0.918806 H\n0.964351 0.146092 0.081194 H\n0.181741 0.146092 0.418806 H\n0.035649 0.853908 0.581194 H\n0.008034 0.969959 0.931421 H\n0.038074 0.030041 0.068579 H\n0.991966 0.030041 0.431421 H\n0.961926 0.969959 0.568579 H\n0.782281 0.052233 0.934763 H\n0.730048 0.947767 0.065237 H\n0.217719 0.947767 0.434763 H\n0.269952 0.052233 0.565237 H\n0.867884 0.205764 0.889461 H\n0.662120 0.794236 0.110539 H\n0.132116 0.794236 0.389461 H\n0.337880 0.205764 0.610539 H\n0.973270 0.175632 0.941931 H\n0.797638 0.824368 0.058069 H\n0.026730 0.824368 0.441931 H\n0.202362 0.175632 0.558069 H\n0.058202 0.137816 0.840021 C\n0.920386 0.862184 0.159979 C\n0.941798 0.862184 0.340021 C\n0.079614 0.137816 0.659979 C\n0.796592 0.983726 0.823798 C\n0.812865 0.016274 0.176202 C\n0.203408 0.016274 0.323798 C\n0.187135 0.983726 0.676202 C\n0.922807 0.923562 0.898662 C\n0.999245 0.076438 0.101338 C\n0.077193 0.076438 0.398662 C\n0.000755 0.923562 0.601338 C\n0.882072 0.124764 0.912003 C\n0.757308 0.875236 0.087997 C\n0.117928 0.875236 0.412003 C\n0.242692 0.124764 0.587997 C\n0.657289 0.297989 0.837212 S\n0.359300 0.702011 0.162788 S\n0.342711 0.702011 0.337212 S\n0.640700 0.297989 0.662788 S\n0.378398 0.229383 0.980154 S\n0.149015 0.770617 0.019846 S\n0.621602 0.770617 0.480154 S\n0.850985 0.229383 0.519846 S\n0.572426 0.453902 0.104700 S\n0.118525 0.546098 0.895300 S\n0.427574 0.546098 0.604700 S\n0.881475 0.453902 0.395300 S\n0.386420 0.772839 0.750000 S\n0.613580 0.227161 0.250000 S\n0.915084 0.042083 0.868235 N\n0.873001 0.957917 0.131765 N\n0.084916 0.957917 0.368235 N\n0.126999 0.042083 0.631765 N\n0.828028 0.370969 0.015174 O\n0.457058 0.629031 0.984826 O\n0.171972 0.629031 0.515174 O\n0.542942 0.370969 0.484826 O\n0.749003 0.607784 0.934574 O\n0.141219 0.392216 0.065426 O\n0.250997 0.392216 0.434574 O\n0.858781 0.607784 0.565426 O\n0.718900 0.329667 0.896023 O\n0.389233 0.670333 0.103977 O\n0.281100 0.670333 0.396023 O\n0.610767 0.329667 0.603977 O\n0.534737 0.332146 0.979856 O\n0.202590 0.667854 0.020144 O\n0.465263 0.667854 0.479856 O\n0.797410 0.332146 0.520144 O\n0.693382 0.539808 0.064612 O\n0.153574 0.460192 0.935388 O\n0.306618 0.460192 0.564612 O\n0.846426 0.539808 0.435388 O\n0.988422 0.696711 0.022449 O\n0.291711 0.303289 0.977551 O\n0.011578 0.303289 0.522449 O\n0.708289 0.696711 0.477551 O\n0.996427 0.562543 0.917665 O\n0.433885 0.437457 0.082335 O\n0.003573 0.437457 0.417665 O\n0.566115 0.562543 0.582335 O\n0.328352 0.357721 0.777315 O\n0.970630 0.642279 0.222685 O\n0.671648 0.642279 0.277315 O\n0.029370 0.357721 0.722685 O\n0.682010 0.620698 0.728052 O\n0.061312 0.379302 0.271948 O\n0.317990 0.379302 0.228052 O\n0.938688 0.620698 0.771948 O\n0.456249 0.682106 0.751166 O\n0.774143 0.317894 0.248834 O\n0.543751 0.317894 0.251166 O\n0.225857 0.682106 0.748834 O\n0.532452 0.603336 0.839782 O\n0.929116 0.396664 0.160218 O\n0.467548 0.396664 0.339782 O\n0.070884 0.603336 0.660218 O\n0.610845 0.402890 0.820464 O\n0.207955 0.597110 0.179536 O\n0.389155 0.597110 0.320464 O\n0.792045 0.402890 0.679536 O\n0.771160 0.309151 0.796233 O\n0.462010 0.690849 0.203767 O\n0.228840 0.690849 0.296233 O\n0.537990 0.309151 0.703767 O\n0.394376 0.470207 0.661214 O\n0.924168 0.529793 0.338786 O\n0.605624 0.529793 0.161214 O\n0.075832 0.470207 0.838786 O\n0.208100 0.925123 0.838971 O\n0.282977 0.074877 0.161029 O\n0.791900 0.074877 0.338971 O\n0.717023 0.925123 0.661029 O\n0.500543 0.957718 0.927987 O\n0.542825 0.042282 0.072013 O\n0.499457 0.042282 0.427987 O\n0.457175 0.957718 0.572013 O\n0.197307 0.857025 0.966287 O\n0.340282 0.142975 0.033713 O\n0.802693 0.142975 0.466287 O\n0.659718 0.857025 0.533713 O\n0.340823 0.135985 0.928721 O\n0.204838 0.864015 0.071279 O\n0.659177 0.864015 0.428721 O\n0.795162 0.135985 0.571279 O\n0.533065 0.153057 0.833960 O\n0.380008 0.846943 0.166040 O\n0.466935 0.846943 0.333960 O\n0.619992 0.153057 0.666040 O\n0.433674 0.862382 0.802053 O\n0.571292 0.137618 0.197947 O\n0.566326 0.137618 0.302053 O\n0.428708 0.862382 0.697947 O\n0.246659 0.687791 0.887168 O\n0.558868 0.312209 0.112832 O\n0.753341 0.312209 0.387168 O\n0.441132 0.687791 0.612832 O\n",
"nsites": 178,
"nelements": 6,
"elements": [
"U",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S-U",
"density": 3.5394672213537746,
"density_atomic": 0.07671380253548746,
"volume": 2320.3125658861454,
"volume_molar": 7.850139819642214,
"formula_full": "U12 H48 C16 S14 N4 O84",
"formula_reduced": "U6H24C8S7(NO21)2",
"formula_anonymous": "A2B6C7D8E24F42",
"energy": -1242.73845595,
"energy_per_atom": -6.981676718820224,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1183.58645595,
"band_gap": 0.1298,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9661523,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.963000Z",
"spacegroup": 20
},
{
"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
},
{
"id": "mp-1050641",
"created_at": "2022-09-04T14:44:04.196476Z",
"structure_string": "Na6 Bi4 H84 C36 I18 N12 O18\n1.0\n12.889670 -0.097399 3.751332\n5.113313 11.750226 4.410618\n-0.359150 -0.079369 18.953228\nNa Bi H C I N O\n6 4 84 36 18 12 18\ndirect\n0.000000 0.500000 0.500000 Na\n0.000086 0.333590 0.660978 Na\n0.999914 0.666410 0.339022 Na\n0.945175 0.190890 0.837091 Na\n0.054825 0.809110 0.162909 Na\n0.000000 0.000000 0.000000 Na\n0.528062 0.091725 0.724730 Bi\n0.471938 0.908275 0.275270 Bi\n0.352420 0.427638 0.761745 Bi\n0.647580 0.572362 0.238255 Bi\n0.051569 0.311046 0.909641 H\n0.948431 0.688954 0.090359 H\n0.020389 0.224811 0.141389 H\n0.979611 0.775189 0.858611 H\n0.912039 0.225607 0.102477 H\n0.087961 0.774393 0.897523 H\n0.048242 0.111460 0.100458 H\n0.951758 0.888540 0.899542 H\n0.088458 0.349149 0.077312 H\n0.911542 0.650851 0.922688 H\n0.187112 0.300381 0.999364 H\n0.812888 0.699619 0.000636 H\n0.059649 0.422387 0.983963 H\n0.940351 0.577613 0.016037 H\n0.746926 0.007877 0.932526 H\n0.253074 0.992123 0.067474 H\n0.595625 0.301326 0.011692 H\n0.404375 0.698674 0.988308 H\n0.742734 0.223812 0.019328 H\n0.257266 0.776188 0.980672 H\n0.698085 0.304548 0.930465 H\n0.301915 0.695452 0.069535 H\n0.500792 0.206286 0.018943 H\n0.499208 0.793714 0.981057 H\n0.534208 0.144792 0.941303 H\n0.465793 0.855208 0.058697 H\n0.574113 0.056799 0.031054 H\n0.425887 0.943201 0.968946 H\n0.892153 0.044262 0.746969 H\n0.107847 0.955738 0.253031 H\n0.175402 0.929297 0.592619 H\n0.824598 0.070703 0.407381 H\n0.112847 0.079492 0.583815 H\n0.887153 0.920508 0.416185 H\n0.191923 0.988321 0.658547 H\n0.808077 0.011679 0.341453 H\n0.064515 0.843831 0.632703 H\n0.935485 0.156169 0.367297 H\n0.002326 0.837120 0.727580 H\n0.997674 0.162880 0.272420 H\n0.917771 0.927148 0.654878 H\n0.082229 0.072852 0.345122 H\n0.700739 0.446703 0.750197 H\n0.299261 0.553297 0.249803 H\n0.745005 0.600297 0.890158 H\n0.254995 0.399703 0.109842 H\n0.823655 0.450045 0.905932 H\n0.176345 0.549955 0.094068 H\n0.865385 0.540773 0.824605 H\n0.134615 0.459227 0.175395 H\n0.585072 0.662964 0.856101 H\n0.414928 0.337036 0.143899 H\n0.577462 0.648805 0.768069 H\n0.422538 0.351195 0.231931 H\n0.543904 0.556468 0.851992 H\n0.456096 0.443532 0.148008 H\n0.266912 0.194100 0.581541 H\n0.733088 0.805900 0.418459 H\n0.322594 0.273939 0.350434 H\n0.677406 0.726061 0.649566 H\n0.193339 0.258071 0.389588 H\n0.806661 0.741929 0.610412 H\n0.205911 0.383665 0.390069 H\n0.794089 0.616335 0.609931 H\n0.458695 0.167701 0.412170 H\n0.541305 0.832299 0.587830 H\n0.450060 0.195525 0.499801 H\n0.549940 0.804475 0.500199 H\n0.428007 0.076221 0.496740 H\n0.571993 0.923779 0.503260 H\n0.688113 0.501767 0.591488 H\n0.311887 0.498233 0.408512 H\n0.835532 0.242083 0.480376 H\n0.164468 0.757917 0.519624 H\n0.912007 0.329860 0.460859 H\n0.087993 0.670140 0.539141 H\n0.913185 0.229500 0.548575 H\n0.086815 0.770500 0.451425 H\n0.656112 0.326024 0.500498 H\n0.343888 0.673976 0.499502 H\n0.598763 0.374552 0.585047 H\n0.401237 0.625448 0.414953 H\n0.602847 0.473525 0.496329 H\n0.397153 0.526475 0.503671 H\n0.023836 0.256873 0.960774 C\n0.976164 0.743127 0.039226 C\n0.002905 0.203211 0.096268 C\n0.997095 0.796789 0.903732 C\n0.097200 0.338682 0.020796 C\n0.902800 0.661318 0.979204 C\n0.761605 0.076963 0.941238 C\n0.238395 0.923037 0.058762 C\n0.677502 0.251016 0.984276 C\n0.322498 0.748984 0.015724 C\n0.564017 0.138761 0.991809 C\n0.435984 0.861239 0.008191 C\n0.966998 0.060122 0.713655 C\n0.033002 0.939878 0.286345 C\n0.133698 0.996523 0.623629 C\n0.866302 0.003477 0.376371 C\n0.001442 0.894057 0.671587 C\n0.998558 0.105943 0.328413 C\n0.761429 0.445098 0.780746 C\n0.238571 0.554902 0.219254 C\n0.792503 0.528917 0.863081 C\n0.207497 0.471082 0.136919 C\n0.599502 0.601665 0.824417 C\n0.400498 0.398335 0.175583 C\n0.223942 0.245991 0.531777 C\n0.776058 0.754009 0.468223 C\n0.250964 0.291762 0.395230 C\n0.749036 0.708238 0.604770 C\n0.414124 0.164860 0.469576 C\n0.585876 0.835140 0.530424 C\n0.770049 0.439907 0.570418 C\n0.229951 0.560093 0.429582 C\n0.861351 0.288923 0.504568 C\n0.138649 0.711077 0.495432 C\n0.647531 0.388323 0.529311 C\n0.352469 0.611677 0.470689 C\n0.690553 0.044121 0.587894 I\n0.309447 0.955879 0.412106 I\n0.680585 0.894739 0.827812 I\n0.319415 0.105261 0.172188 I\n0.398015 0.969714 0.711644 I\n0.601985 0.030286 0.288356 I\n0.607698 0.266010 0.760159 I\n0.392302 0.733990 0.239841 I\n0.370503 0.329455 0.627254 I\n0.629497 0.670545 0.372746 I\n0.327091 0.194985 0.860477 I\n0.672909 0.805015 0.139523 I\n0.396492 0.630327 0.673167 I\n0.603508 0.369673 0.326833 I\n0.321176 0.486943 0.909887 I\n0.678824 0.513057 0.090113 I\n0.083155 0.532514 0.729033 I\n0.916845 0.467486 0.270967 I\n0.671074 0.152900 0.972062 N\n0.328926 0.847100 0.027938 N\n0.039440 0.267108 0.024363 N\n0.960560 0.732892 0.975637 N\n0.031466 0.986488 0.670354 N\n0.968534 0.013512 0.329646 N\n0.718660 0.523288 0.821246 N\n0.281340 0.476712 0.178754 N\n0.293756 0.235681 0.467192 N\n0.706244 0.764319 0.532808 N\n0.760103 0.373748 0.535966 N\n0.239897 0.626251 0.464034 N\n0.857691 0.080576 0.922494 O\n0.142309 0.919424 0.077506 O\n0.981034 0.192783 0.957561 O\n0.018966 0.807217 0.042439 O\n0.986659 0.140369 0.717897 O\n0.013342 0.859631 0.282103 O\n0.861781 0.373823 0.777419 O\n0.138219 0.626177 0.222581 O\n0.120005 0.306246 0.537766 O\n0.879995 0.693754 0.462234 O\n0.862289 0.434618 0.579028 O\n0.137711 0.565382 0.420972 O\n0.143199 0.046547 0.858755 O\n0.856801 0.953453 0.141245 O\n0.170181 0.119770 0.806794 O\n0.829819 0.880230 0.193206 O\n0.060242 0.474041 0.657707 O\n0.939758 0.525959 0.342293 O\n",
"nsites": 178,
"nelements": 7,
"elements": [
"Na",
"Bi",
"H",
"C",
"I",
"N",
"O"
],
"chemical_system": "Bi-C-H-I-N-Na-O",
"density": 2.42365138892945,
"density_atomic": 0.06140038505931546,
"volume": 2899.0046207046457,
"volume_molar": 9.807985331333587,
"formula_full": "Na6 Bi4 H84 C36 I18 N12 O18",
"formula_reduced": "Na3Bi2H42C18I9(N2O3)3",
"formula_anonymous": "A2B3C6D9E9F18G42",
"energy": -924.12129091,
"energy_per_atom": -5.1916926455617975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -921.22329091,
"band_gap": 0.0442,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00108,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.590000Z",
"spacegroup": 2
}
]
}