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=-nelements&page=50",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=48",
"results": [
{
"id": "mp-558267",
"created_at": "2022-09-04T14:39:13.942299Z",
"structure_string": "Na4 Li4 Si4 B12 H4 O32\n1.0\n14.010072 0.000000 0.000000\n0.000000 6.834142 0.000000\n0.000000 4.400295 6.423236\nNa Li Si B H O\n4 4 4 12 4 32\ndirect\n0.491893 0.974888 0.743461 Na\n0.008107 0.974888 0.243461 Na\n0.508107 0.025112 0.256539 Na\n0.991893 0.025112 0.756539 Na\n0.199015 0.538834 0.126795 Li\n0.800985 0.461166 0.873205 Li\n0.300985 0.538834 0.626795 Li\n0.699015 0.461166 0.373205 Li\n0.247380 0.041969 0.790850 Si\n0.752620 0.958031 0.209150 Si\n0.252620 0.041969 0.290850 Si\n0.747380 0.958031 0.709150 Si\n0.507030 0.463187 0.784113 B\n0.152772 0.765525 0.683259 B\n0.007030 0.536813 0.715887 B\n0.849003 0.682765 0.084346 B\n0.492970 0.536813 0.215887 B\n0.652772 0.234475 0.816741 B\n0.349003 0.317235 0.415654 B\n0.992970 0.463187 0.284113 B\n0.847228 0.234475 0.316741 B\n0.150997 0.317235 0.915654 B\n0.650997 0.682765 0.584346 B\n0.347228 0.765525 0.183259 B\n0.387666 0.305885 0.943868 H\n0.887666 0.694115 0.556132 H\n0.612334 0.694115 0.056132 H\n0.112334 0.305885 0.443868 H\n0.784886 0.728229 0.209546 O\n0.777496 0.187357 0.479645 O\n0.654251 0.031965 0.792118 O\n0.547644 0.680930 0.645284 O\n0.452356 0.319070 0.354716 O\n0.222504 0.812643 0.520355 O\n0.410365 0.463718 0.830650 O\n0.675045 0.455254 0.620274 O\n0.589635 0.536282 0.169350 O\n0.841194 0.875254 0.861278 O\n0.154251 0.968035 0.707882 O\n0.215114 0.271771 0.790454 O\n0.341194 0.124746 0.638722 O\n0.053242 0.751355 0.618440 O\n0.658806 0.875254 0.361278 O\n0.345749 0.968035 0.207882 O\n0.324955 0.544746 0.379726 O\n0.446758 0.751355 0.118440 O\n0.952356 0.680930 0.145284 O\n0.845749 0.031965 0.292118 O\n0.047644 0.319070 0.854716 O\n0.158806 0.124746 0.138722 O\n0.284886 0.271771 0.290454 O\n0.824955 0.455254 0.120274 O\n0.722504 0.187357 0.979645 O\n0.715114 0.728229 0.709546 O\n0.553242 0.248645 0.881560 O\n0.910365 0.536282 0.669350 O\n0.277496 0.812643 0.020355 O\n0.175045 0.544746 0.879726 O\n0.946758 0.248645 0.381560 O\n0.089635 0.463718 0.330650 O\n",
"nsites": 60,
"nelements": 6,
"elements": [
"Na",
"Li",
"Si",
"B",
"H",
"O"
],
"chemical_system": "B-H-Li-Na-O-Si",
"density": 2.370124706326075,
"density_atomic": 0.09756027276262816,
"volume": 615.0044306045016,
"volume_molar": 6.172738748539934,
"formula_full": "Na4 Li4 Si4 B12 H4 O32",
"formula_reduced": "NaLiSiB3HO8",
"formula_anonymous": "ABCDE3F8",
"energy": -450.04604342,
"energy_per_atom": -7.500767390333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -428.06204342,
"band_gap": 5.0818,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.422000Z",
"spacegroup": 14
},
{
"id": "mp-1195110",
"created_at": "2022-09-04T14:45:37.217772Z",
"structure_string": "Na2 Fe2 H44 C20 N4 O24\n1.0\n-8.404198 0.033126 0.038591\n0.025931 -9.411327 0.243626\n0.029257 0.854844 12.717646\nNa Fe H C N O\n2 2 44 20 4 24\ndirect\n0.768882 0.745512 0.752808 Na\n0.231118 0.254488 0.247192 Na\n0.265884 0.255805 0.747055 Fe\n0.734116 0.744195 0.252945 Fe\n0.916527 0.187207 0.985953 H\n0.083473 0.812793 0.014047 H\n0.755151 0.127353 0.912621 H\n0.244849 0.872647 0.087379 H\n0.792605 0.187174 0.389787 H\n0.207395 0.812826 0.610213 H\n0.598704 0.215282 0.434188 H\n0.401296 0.784718 0.565812 H\n0.805151 0.378329 0.889583 H\n0.194849 0.621671 0.110417 H\n0.621238 0.350668 0.956936 H\n0.378762 0.649332 0.043064 H\n0.792947 0.407951 0.029611 H\n0.207053 0.592049 0.970389 H\n0.244504 0.975850 0.918749 H\n0.755496 0.024150 0.081251 H\n0.409369 0.857339 0.931140 H\n0.590631 0.142661 0.068860 H\n0.238749 0.801287 0.857400 H\n0.761251 0.198713 0.142600 H\n0.328249 0.564471 0.482682 H\n0.671751 0.435529 0.517318 H\n0.286423 0.568275 0.620917 H\n0.713577 0.431725 0.379083 H\n0.128672 0.586977 0.528431 H\n0.871328 0.413023 0.471569 H\n0.690970 0.215933 0.612855 H\n0.309030 0.784067 0.387145 H\n0.731377 0.051225 0.543355 H\n0.268623 0.948775 0.456645 H\n0.887811 0.180450 0.565691 H\n0.112189 0.819550 0.434309 H\n0.314836 0.304622 0.985530 H\n0.685164 0.695378 0.014470 H\n0.964216 0.059975 0.754646 H\n0.035784 0.940025 0.245354 H\n0.055484 0.490220 0.807010 H\n0.944516 0.509780 0.192990 H\n0.565043 0.433403 0.730247 H\n0.434957 0.566597 0.269753 H\n0.480639 0.000300 0.710391 H\n0.519361 0.999700 0.289609 H\n0.186150 0.234641 0.519483 H\n0.813850 0.765359 0.480517 H\n0.193039 0.259378 0.978332 C\n0.806961 0.740622 0.021668 C\n0.056623 0.995596 0.713169 C\n0.943377 0.004404 0.286831 C\n0.002279 0.454497 0.730724 C\n0.997721 0.545503 0.269276 C\n0.484730 0.502991 0.778460 C\n0.515270 0.497009 0.221540 C\n0.537705 0.058594 0.777770 C\n0.462295 0.941406 0.222230 C\n0.318130 0.240389 0.517373 C\n0.681870 0.759611 0.482627 C\n0.750578 0.342772 0.962163 C\n0.249422 0.657228 0.037837 C\n0.279922 0.865021 0.925800 C\n0.720078 0.134979 0.074200 C\n0.253629 0.610940 0.545467 C\n0.746371 0.389060 0.454533 C\n0.760975 0.164716 0.549682 C\n0.239025 0.835284 0.450318 C\n0.793103 0.191730 0.977910 N\n0.206897 0.808270 0.022090 N\n0.720728 0.232414 0.449653 N\n0.279272 0.767586 0.550347 N\n0.345213 0.449811 0.797718 O\n0.654787 0.550189 0.202282 O\n0.141830 0.231779 0.884195 O\n0.858170 0.768221 0.115805 O\n0.387599 0.263622 0.606332 O\n0.612401 0.736378 0.393668 O\n0.070345 0.344817 0.684873 O\n0.929655 0.655183 0.315127 O\n0.191809 0.056403 0.697217 O\n0.808191 0.943597 0.302783 O\n0.465393 0.170429 0.813633 O\n0.534607 0.829572 0.186367 O\n0.886797 0.519075 0.695322 O\n0.113203 0.480925 0.304678 O\n0.665311 0.012333 0.813908 O\n0.334689 0.987667 0.186092 O\n0.025449 0.869578 0.684435 O\n0.974551 0.130422 0.315565 O\n0.530725 0.623416 0.809565 O\n0.469275 0.376584 0.190435 O\n0.387792 0.224495 0.430526 O\n0.612208 0.775505 0.569474 O\n0.113170 0.237770 0.059098 O\n0.886830 0.762230 0.940902 O\n",
"nsites": 96,
"nelements": 6,
"elements": [
"Na",
"Fe",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Fe-H-N-Na-O",
"density": 1.4538821852755583,
"density_atomic": 0.09527127951922354,
"volume": 1007.648899904083,
"volume_molar": 6.321045324876602,
"formula_full": "Na2 Fe2 H44 C20 N4 O24",
"formula_reduced": "NaFeH22C10(NO6)2",
"formula_anonymous": "ABC2D10E12F22",
"energy": -587.9263495099999,
"energy_per_atom": -6.124232807395832,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -565.48234951,
"band_gap": 2.5615,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.9976038,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.836000Z",
"spacegroup": 2
},
{
"id": "mp-720721",
"created_at": "2022-09-04T14:45:52.707346Z",
"structure_string": "Si4 H72 C16 N32 O16 F24\n1.0\n9.343024 0.000000 0.000000\n0.000000 9.343024 0.000000\n0.000000 0.000000 17.990728\nSi H C N O F\n4 72 16 32 16 24\ndirect\n0.678393 0.321607 0.750000 Si\n0.321607 0.678393 0.250000 Si\n0.821607 0.821607 0.500000 Si\n0.178393 0.178393 0.000000 Si\n0.664444 0.335556 0.250000 H\n0.335556 0.664444 0.750000 H\n0.835556 0.835556 0.000000 H\n0.164444 0.164444 0.500000 H\n0.917522 0.082478 0.250000 H\n0.082478 0.917522 0.750000 H\n0.582478 0.582478 0.000000 H\n0.417522 0.417522 0.500000 H\n0.845124 0.423559 0.586127 H\n0.154876 0.576442 0.086127 H\n0.923558 0.654876 0.336127 H\n0.076441 0.345124 0.836127 H\n0.576442 0.154876 0.913873 H\n0.423559 0.845124 0.413873 H\n0.654876 0.923558 0.663873 H\n0.345124 0.076441 0.163873 H\n0.922427 0.473929 0.502793 H\n0.077573 0.526071 0.002793 H\n0.973929 0.577573 0.252793 H\n0.026071 0.422427 0.752793 H\n0.526071 0.077573 0.997207 H\n0.473929 0.922427 0.497207 H\n0.577573 0.973929 0.747207 H\n0.422427 0.026071 0.247207 H\n0.888915 0.199975 0.636251 H\n0.111085 0.800025 0.136251 H\n0.699975 0.611085 0.386251 H\n0.300025 0.388915 0.886251 H\n0.800025 0.111085 0.863749 H\n0.199975 0.888915 0.363749 H\n0.611085 0.699975 0.613749 H\n0.388915 0.300025 0.113749 H\n0.014259 0.085429 0.595517 H\n0.985741 0.914571 0.095517 H\n0.585429 0.485741 0.345517 H\n0.414571 0.514259 0.845517 H\n0.914571 0.985741 0.904483 H\n0.085429 0.014259 0.404483 H\n0.485741 0.585429 0.654483 H\n0.514259 0.414571 0.154483 H\n0.706621 0.099923 0.436093 H\n0.293379 0.900077 0.936093 H\n0.599923 0.793379 0.186093 H\n0.400077 0.206621 0.686093 H\n0.900077 0.293379 0.063907 H\n0.099923 0.706621 0.563907 H\n0.793379 0.599923 0.813907 H\n0.206621 0.400077 0.313907 H\n0.614729 0.197109 0.366850 H\n0.385271 0.802891 0.866850 H\n0.697109 0.885271 0.116850 H\n0.302891 0.114729 0.616850 H\n0.802891 0.385271 0.133150 H\n0.197109 0.614729 0.633150 H\n0.885271 0.697109 0.883150 H\n0.114729 0.302891 0.383150 H\n0.661292 0.154007 0.560745 H\n0.338708 0.845993 0.060745 H\n0.654007 0.838708 0.310745 H\n0.345993 0.161292 0.810745 H\n0.845993 0.338708 0.939255 H\n0.154007 0.661292 0.439255 H\n0.838708 0.654007 0.689255 H\n0.161292 0.345993 0.189255 H\n0.548597 0.294634 0.585271 H\n0.451403 0.705366 0.085271 H\n0.794634 0.951403 0.335271 H\n0.205366 0.048597 0.835271 H\n0.705366 0.451403 0.914729 H\n0.294634 0.548597 0.414729 H\n0.951403 0.794634 0.664729 H\n0.048597 0.205366 0.164729 H\n0.985570 0.277390 0.541910 C\n0.014430 0.722610 0.041910 C\n0.777390 0.514430 0.291910 C\n0.222610 0.485570 0.791910 C\n0.722610 0.014430 0.958090 C\n0.277390 0.985570 0.458090 C\n0.514430 0.777390 0.708090 C\n0.485570 0.222610 0.208090 C\n0.567834 0.256933 0.472734 C\n0.432166 0.743067 0.972734 C\n0.756933 0.932166 0.222734 C\n0.243067 0.067834 0.722734 C\n0.743067 0.432166 0.027266 C\n0.256933 0.567834 0.527266 C\n0.932166 0.756933 0.777266 C\n0.067834 0.243067 0.277266 C\n0.907170 0.397596 0.541904 N\n0.092830 0.602404 0.041904 N\n0.897596 0.592830 0.291904 N\n0.102404 0.407170 0.791904 N\n0.602404 0.092830 0.958096 N\n0.397596 0.907170 0.458096 N\n0.592830 0.897596 0.708096 N\n0.407170 0.102404 0.208096 N\n0.966334 0.183149 0.596805 N\n0.033666 0.816851 0.096805 N\n0.683149 0.533666 0.346805 N\n0.316851 0.466334 0.846805 N\n0.816851 0.033666 0.903195 N\n0.183149 0.966334 0.403195 N\n0.533666 0.683149 0.653195 N\n0.466334 0.316851 0.153195 N\n0.636539 0.178870 0.421584 N\n0.363461 0.821130 0.921584 N\n0.678870 0.863461 0.171584 N\n0.321130 0.136539 0.671584 N\n0.821130 0.363461 0.078416 N\n0.178870 0.636539 0.578416 N\n0.863461 0.678870 0.828416 N\n0.136539 0.321130 0.328416 N\n0.590442 0.230708 0.545009 N\n0.409558 0.769292 0.045009 N\n0.730708 0.909558 0.295009 N\n0.269292 0.090442 0.795009 N\n0.769292 0.409558 0.954991 N\n0.230708 0.590442 0.454991 N\n0.909558 0.730708 0.704991 N\n0.090442 0.269292 0.204991 N\n0.077614 0.257333 0.488910 O\n0.922386 0.742667 0.988910 O\n0.757333 0.422386 0.238910 O\n0.242667 0.577614 0.738910 O\n0.742667 0.922386 0.011090 O\n0.257333 0.077614 0.511090 O\n0.422386 0.757333 0.761090 O\n0.577614 0.242667 0.261090 O\n0.480611 0.355885 0.450901 O\n0.519389 0.644115 0.950901 O\n0.855885 0.019389 0.200901 O\n0.144115 0.980611 0.700901 O\n0.644115 0.519389 0.049099 O\n0.355885 0.480611 0.549099 O\n0.019389 0.855885 0.799099 O\n0.980611 0.144115 0.299099 O\n0.535153 0.362526 0.693266 F\n0.464847 0.637474 0.193266 F\n0.862526 0.964847 0.443266 F\n0.137474 0.035153 0.943266 F\n0.637474 0.464847 0.806734 F\n0.362526 0.535153 0.306734 F\n0.964847 0.862526 0.556734 F\n0.035153 0.137474 0.056734 F\n0.789498 0.431630 0.697920 F\n0.210502 0.568370 0.197920 F\n0.931630 0.710502 0.447920 F\n0.068370 0.289498 0.947920 F\n0.568370 0.210502 0.802080 F\n0.431630 0.789498 0.302080 F\n0.710502 0.931630 0.552080 F\n0.289498 0.068370 0.052080 F\n0.721015 0.180689 0.692989 F\n0.278985 0.819311 0.192989 F\n0.680689 0.778985 0.442989 F\n0.319311 0.221015 0.942989 F\n0.819311 0.278985 0.807011 F\n0.180689 0.721015 0.307011 F\n0.778985 0.680689 0.557011 F\n0.221015 0.319311 0.057011 F\n",
"nsites": 164,
"nelements": 6,
"elements": [
"Si",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-Si",
"density": 1.625437653571915,
"density_atomic": 0.10442877453095352,
"volume": 1570.4483820346766,
"volume_molar": 5.766744642028706,
"formula_full": "Si4 H72 C16 N32 O16 F24",
"formula_reduced": "SiH18C4N8(O2F3)2",
"formula_anonymous": "AB4C4D6E8F18",
"energy": -1001.31556051,
"energy_per_atom": -6.105582686036585,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -967.68356051,
"band_gap": 5.474,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0505147,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.285000Z",
"spacegroup": 92
},
{
"id": "mp-698396",
"created_at": "2022-09-04T14:39:17.957563Z",
"structure_string": "Cu2 H8 C4 N2 Cl6 O2\n1.0\n6.320241 0.000000 0.000000\n1.106281 7.844156 0.000000\n1.960560 2.464449 7.769967\nCu H C N Cl O\n2 8 4 2 6 2\ndirect\n0.703289 0.911379 0.612463 Cu\n0.296711 0.088621 0.387537 Cu\n0.969845 0.277637 0.753653 H\n0.030155 0.722363 0.246347 H\n0.913613 0.462039 0.858494 H\n0.086387 0.537961 0.141506 H\n0.719068 0.527215 0.572693 H\n0.280932 0.472785 0.427307 H\n0.509987 0.360047 0.708879 H\n0.490013 0.639953 0.291121 H\n0.884561 0.324804 0.865024 C\n0.115439 0.675196 0.134976 C\n0.569210 0.495360 0.675296 C\n0.430790 0.504640 0.324704 C\n0.757148 0.229779 0.986239 N\n0.242852 0.770221 0.013761 N\n0.621244 0.924662 0.359726 Cl\n0.378756 0.075338 0.640274 Cl\n0.017891 0.759516 0.565442 Cl\n0.982109 0.240484 0.434558 Cl\n0.756028 0.916962 0.857380 Cl\n0.243972 0.083038 0.142620 Cl\n0.477749 0.605733 0.745942 O\n0.522251 0.394267 0.254058 O\n",
"nsites": 24,
"nelements": 6,
"elements": [
"Cu",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Cu-H-N-O",
"density": 1.9653813109130263,
"density_atomic": 0.0623034658440675,
"volume": 385.211314890041,
"volume_molar": 9.665819835885463,
"formula_full": "Cu2 H8 C4 N2 Cl6 O2",
"formula_reduced": "CuH4C2NCl3O",
"formula_anonymous": "ABCD2E3F4",
"energy": -116.63583102,
"energy_per_atom": -4.8598262925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.85583102,
"band_gap": 0.1182,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9989064,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.078000Z",
"spacegroup": 2
},
{
"id": "mp-735584",
"created_at": "2022-09-04T14:44:26.825226Z",
"structure_string": "Rb8 Fe4 H8 C20 N24 O8\n1.0\n5.149278 7.026615 0.000000\n-5.149278 7.026615 0.000000\n0.000000 6.537263 17.042742\nRb Fe H C N O\n8 4 8 20 24 8\ndirect\n0.069589 0.855659 0.125373 Rb\n0.144341 0.930411 0.374627 Rb\n0.930411 0.144341 0.874627 Rb\n0.855659 0.069589 0.625373 Rb\n0.417730 0.251980 0.840619 Rb\n0.748020 0.582270 0.659381 Rb\n0.582270 0.748020 0.159381 Rb\n0.251980 0.417730 0.340619 Rb\n0.246937 0.353564 0.071066 Fe\n0.646436 0.753063 0.428934 Fe\n0.753063 0.646436 0.928934 Fe\n0.353564 0.246937 0.571066 Fe\n0.324848 0.924115 0.882942 H\n0.075885 0.675152 0.617058 H\n0.675152 0.075885 0.117058 H\n0.924115 0.324848 0.382942 H\n0.328771 0.922552 0.796909 H\n0.077448 0.671229 0.703091 H\n0.671229 0.077448 0.203091 H\n0.922552 0.328771 0.296909 H\n0.149884 0.244185 0.024170 C\n0.755815 0.850116 0.475830 C\n0.850116 0.755815 0.975830 C\n0.244185 0.149884 0.524170 C\n0.338370 0.437452 0.132029 C\n0.562548 0.661630 0.367971 C\n0.661630 0.562548 0.867971 C\n0.437452 0.338370 0.632029 C\n0.255419 0.151938 0.151763 C\n0.848062 0.744581 0.348237 C\n0.744581 0.848062 0.848237 C\n0.151938 0.255419 0.651763 C\n0.032366 0.436683 0.133512 C\n0.563317 0.967634 0.366488 C\n0.967634 0.563317 0.866488 C\n0.436683 0.032366 0.633512 C\n0.465611 0.239901 0.024971 C\n0.760099 0.534389 0.475029 C\n0.534389 0.760099 0.975029 C\n0.239901 0.465611 0.524971 C\n0.245871 0.516085 0.995851 N\n0.483915 0.754129 0.504149 N\n0.754129 0.483915 0.004149 N\n0.516085 0.245871 0.495851 N\n0.091945 0.181154 0.993684 N\n0.818846 0.908055 0.506316 N\n0.908055 0.818846 0.006316 N\n0.181154 0.091945 0.493684 N\n0.386907 0.499261 0.167089 N\n0.500739 0.613093 0.332911 N\n0.613093 0.500739 0.832911 N\n0.499261 0.386907 0.667089 N\n0.262446 0.025326 0.197673 N\n0.974674 0.737554 0.302327 N\n0.737554 0.974674 0.802327 N\n0.025326 0.262446 0.697673 N\n0.904010 0.492475 0.171274 N\n0.507525 0.095990 0.328726 N\n0.095990 0.507525 0.828726 N\n0.492475 0.904010 0.671274 N\n0.599004 0.175396 0.994924 N\n0.824604 0.400996 0.505076 N\n0.400996 0.824604 0.005076 N\n0.175396 0.599004 0.494924 N\n0.250288 0.620884 0.940619 O\n0.379116 0.749712 0.559381 O\n0.749712 0.379116 0.059381 O\n0.620884 0.250288 0.440619 O\n0.278673 0.987384 0.837248 O\n0.012616 0.721327 0.662752 O\n0.721327 0.012616 0.162752 O\n0.987384 0.278673 0.337248 O\n",
"nsites": 72,
"nelements": 6,
"elements": [
"Rb",
"Fe",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Fe-H-N-O-Rb",
"density": 2.1806355228095042,
"density_atomic": 0.05838086609439395,
"volume": 1233.28077873298,
"volume_molar": 10.31526450851725,
"formula_full": "Rb8 Fe4 H8 C20 N24 O8",
"formula_reduced": "Rb2FeH2C5(N3O)2",
"formula_anonymous": "AB2C2D2E5F6",
"energy": -508.91607322,
"energy_per_atom": -7.068278794722222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -485.73207322,
"band_gap": 2.3701,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0132979,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.382000Z",
"spacegroup": 15
},
{
"id": "mp-1199368",
"created_at": "2022-09-04T14:45:58.567090Z",
"structure_string": "Zn2 H20 C4 S4 N16 O12\n1.0\n5.733721 3.889657 -1.295240\n5.733721 -3.889657 -1.295240\n0.161959 0.000000 -14.491486\nZn H C S N O\n2 20 4 4 16 12\ndirect\n0.333687 0.666313 0.250000 Zn\n0.666313 0.333687 0.750000 Zn\n0.734107 0.527871 0.164551 H\n0.472129 0.265893 0.335449 H\n0.265893 0.472129 0.835449 H\n0.527871 0.734107 0.664551 H\n0.688484 0.733533 0.010040 H\n0.266467 0.311516 0.489960 H\n0.311516 0.266467 0.989960 H\n0.733533 0.688484 0.510040 H\n0.479125 0.813539 0.895886 H\n0.186461 0.520875 0.604114 H\n0.520875 0.186461 0.104114 H\n0.813539 0.479125 0.395886 H\n0.647099 0.777308 0.176402 H\n0.222692 0.352901 0.323598 H\n0.352901 0.222692 0.823598 H\n0.777308 0.647099 0.676402 H\n0.219975 0.819768 0.926714 H\n0.180232 0.780025 0.573286 H\n0.780025 0.180232 0.073286 H\n0.819768 0.219975 0.426714 H\n0.381190 0.748968 0.038016 C\n0.251032 0.618810 0.461984 C\n0.618810 0.251032 0.961984 C\n0.748968 0.381190 0.538016 C\n0.174352 0.727450 0.118527 S\n0.272550 0.825648 0.381473 S\n0.825648 0.272550 0.881473 S\n0.727450 0.174352 0.618527 S\n0.607193 0.666621 0.156843 N\n0.333379 0.392807 0.343157 N\n0.392807 0.333379 0.843157 N\n0.666621 0.607193 0.656843 N\n0.567087 0.720411 0.061862 N\n0.279589 0.432913 0.438138 N\n0.432913 0.279589 0.938138 N\n0.720411 0.567087 0.561862 N\n0.359083 0.797377 0.946166 N\n0.202623 0.640917 0.553834 N\n0.640917 0.202623 0.053834 N\n0.797377 0.359083 0.446166 N\n0.885329 0.745595 0.838348 N\n0.254405 0.114671 0.661652 N\n0.114671 0.254405 0.161652 N\n0.745595 0.885329 0.338348 N\n0.703266 0.830496 0.813993 O\n0.169504 0.296734 0.686007 O\n0.296734 0.169504 0.186007 O\n0.830496 0.703266 0.313993 O\n0.913872 0.732795 0.923458 O\n0.267205 0.086128 0.576542 O\n0.086128 0.267205 0.076542 O\n0.732795 0.913872 0.423458 O\n0.038100 0.673632 0.776627 O\n0.326368 0.961900 0.723373 O\n0.961900 0.326368 0.223373 O\n0.673632 0.038100 0.276627 O\n",
"nsites": 58,
"nelements": 6,
"elements": [
"Zn",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S-Zn",
"density": 1.91455036923741,
"density_atomic": 0.0899570186670767,
"volume": 644.7523590644225,
"volume_molar": 6.694464589013818,
"formula_full": "Zn2 H20 C4 S4 N16 O12",
"formula_reduced": "ZnH10C2S2(N4O3)2",
"formula_anonymous": "AB2C2D6E8F10",
"energy": -350.12089858,
"energy_per_atom": -6.036567216896552,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.08889858,
"band_gap": 3.4822,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009572,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.408000Z",
"spacegroup": 15
},
{
"id": "mp-1177765",
"created_at": "2022-09-04T14:39:25.862875Z",
"structure_string": "Li6 V3 Fe3 P6 H6 O30\n1.0\n5.434201 0.000000 0.000000\n-2.636477 6.999613 0.000000\n-0.613342 -1.721702 14.416207\nLi V Fe P H O\n6 3 3 6 6 30\ndirect\n0.265958 0.868924 0.691995 Li\n0.067328 0.464466 0.641748 Li\n0.400422 0.796948 0.974385 Li\n0.599859 0.203076 0.025122 Li\n0.932446 0.535417 0.358481 Li\n0.733989 0.131094 0.308331 Li\n0.667148 0.666807 0.166423 V\n0.000059 0.000085 0.500087 V\n0.999749 0.999527 0.999613 V\n0.333253 0.333573 0.833477 Fe\n0.332987 0.333296 0.333280 Fe\n0.667392 0.667269 0.667175 Fe\n0.019020 0.379764 0.148121 P\n0.314898 0.954416 0.185332 P\n0.351455 0.712804 0.481429 P\n0.648407 0.287182 0.518809 P\n0.685021 0.047113 0.814509 P\n0.981151 0.618822 0.851823 P\n0.046467 0.988272 0.325379 H\n0.289940 0.347375 0.007055 H\n0.380288 0.321153 0.659973 H\n0.619911 0.678428 0.341250 H\n0.709501 0.652602 0.991474 H\n0.953841 0.011880 0.674824 H\n0.081300 0.828113 0.900420 O\n0.044338 0.838798 0.218197 O\n0.136017 0.791865 0.450421 O\n0.197498 0.541185 0.882484 O\n0.299739 0.958247 0.077810 O\n0.033851 0.376252 0.255398 O\n0.367034 0.708635 0.588718 O\n0.252641 0.503015 0.432672 O\n0.045995 0.096974 0.369928 O\n0.289644 0.495216 0.114977 O\n0.288417 0.239468 0.961578 O\n0.586773 0.836827 0.765940 O\n0.530221 0.874984 0.216346 O\n0.378483 0.429201 0.704710 O\n0.622499 0.828455 0.448318 O\n0.377324 0.171685 0.551965 O\n0.620191 0.569896 0.296486 O\n0.468831 0.124666 0.784039 O\n0.413730 0.164223 0.233829 O\n0.712692 0.761039 0.036904 O\n0.709004 0.503607 0.884386 O\n0.954065 0.903125 0.630212 O\n0.746819 0.497000 0.567546 O\n0.632855 0.290849 0.411517 O\n0.965354 0.623352 0.744451 O\n0.700989 0.042513 0.922121 O\n0.803350 0.459154 0.116892 O\n0.863994 0.208242 0.549831 O\n0.957143 0.162305 0.782208 O\n0.918719 0.170815 0.099598 O\n",
"nsites": 54,
"nelements": 6,
"elements": [
"Li",
"V",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P-V",
"density": 3.130815921728207,
"density_atomic": 0.0984765948570762,
"volume": 548.3536476700152,
"volume_molar": 6.11530157875607,
"formula_full": "Li6 V3 Fe3 P6 H6 O30",
"formula_reduced": "Li2VFeP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -393.2815707,
"energy_per_atom": -7.28299205,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -360.8035707,
"band_gap": 1.7279,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.9856126,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.314000Z",
"spacegroup": 1
},
{
"id": "mp-1204019",
"created_at": "2022-09-04T14:45:34.659968Z",
"structure_string": "Nd2 Ag2 H20 C40 N12 O16\n1.0\n8.715543 7.302578 0.000000\n-8.715543 7.302578 0.000000\n0.000000 3.961907 8.315566\nNd Ag H C N O\n2 2 20 40 12 16\ndirect\n0.406369 0.593631 0.250000 Nd\n0.593631 0.406369 0.750000 Nd\n0.859698 0.140302 0.750000 Ag\n0.140302 0.859698 0.250000 Ag\n0.070495 0.436014 0.624421 H\n0.563986 0.929505 0.875579 H\n0.929505 0.563986 0.375579 H\n0.436014 0.070495 0.124421 H\n0.842765 0.319965 0.123968 H\n0.680035 0.157235 0.376032 H\n0.157235 0.680035 0.876032 H\n0.319965 0.842765 0.623968 H\n0.246359 0.347809 0.984403 H\n0.652191 0.753641 0.515597 H\n0.753641 0.652191 0.015597 H\n0.347809 0.246359 0.484403 H\n0.881308 0.332999 0.374722 H\n0.667001 0.118692 0.125278 H\n0.118692 0.667001 0.625278 H\n0.332999 0.881308 0.874722 H\n0.173799 0.164742 0.217169 H\n0.835258 0.826201 0.282831 H\n0.826201 0.835258 0.782831 H\n0.164742 0.173799 0.717169 H\n0.063240 0.407644 0.750493 C\n0.592356 0.936760 0.749507 C\n0.936760 0.592356 0.249507 C\n0.407644 0.063240 0.250493 C\n0.945289 0.382364 0.870514 C\n0.617636 0.054711 0.629486 C\n0.054711 0.617636 0.129486 C\n0.382364 0.945289 0.370514 C\n0.935328 0.340514 0.032712 C\n0.659486 0.064672 0.467288 C\n0.064672 0.659486 0.967288 C\n0.340514 0.935328 0.532712 C\n0.042582 0.324536 0.072963 C\n0.675464 0.957418 0.427037 C\n0.957418 0.675464 0.927037 C\n0.324536 0.042582 0.572963 C\n0.161276 0.355629 0.954081 C\n0.644371 0.838724 0.545919 C\n0.838724 0.644371 0.045919 C\n0.355629 0.161276 0.454081 C\n0.171686 0.396137 0.792027 C\n0.603863 0.828314 0.707973 C\n0.828314 0.603863 0.207973 C\n0.396137 0.171686 0.292027 C\n0.949809 0.277586 0.372429 C\n0.722414 0.050191 0.127571 C\n0.050191 0.722414 0.627571 C\n0.277586 0.949809 0.872429 C\n0.100964 0.192216 0.294245 C\n0.807784 0.899036 0.205755 C\n0.899036 0.807784 0.705755 C\n0.192216 0.100964 0.794245 C\n0.826771 0.393790 0.828575 C\n0.606210 0.173229 0.671425 C\n0.173229 0.606210 0.171425 C\n0.393790 0.826771 0.328575 C\n0.299593 0.419651 0.664526 C\n0.580349 0.700407 0.835474 C\n0.700407 0.580349 0.335474 C\n0.419651 0.299593 0.164526 C\n0.031785 0.270315 0.237670 N\n0.729685 0.968215 0.262330 N\n0.968215 0.729685 0.762330 N\n0.270315 0.031785 0.737670 N\n0.968611 0.208329 0.500452 N\n0.791671 0.031389 0.999548 N\n0.031389 0.791671 0.499548 N\n0.208329 0.968611 0.000452 N\n0.064925 0.154186 0.451521 N\n0.845814 0.935075 0.048479 N\n0.935075 0.845814 0.548479 N\n0.154186 0.064925 0.951521 N\n0.831944 0.414723 0.682743 O\n0.585277 0.168056 0.817257 O\n0.168056 0.585277 0.317257 O\n0.414723 0.831944 0.182743 O\n0.724281 0.380492 0.939824 O\n0.619508 0.275719 0.560176 O\n0.275719 0.619508 0.060176 O\n0.380492 0.724281 0.439824 O\n0.302200 0.442049 0.520787 O\n0.557951 0.697800 0.979213 O\n0.697800 0.557951 0.479213 O\n0.442049 0.302200 0.020787 O\n0.393971 0.409991 0.710267 O\n0.590009 0.606029 0.789733 O\n0.606029 0.590009 0.289733 O\n0.409991 0.393971 0.210267 O\n",
"nsites": 92,
"nelements": 6,
"elements": [
"Nd",
"Ag",
"H",
"C",
"N",
"O"
],
"chemical_system": "Ag-C-H-N-Nd-O",
"density": 2.241567298270407,
"density_atomic": 0.08691512567226378,
"volume": 1058.5039058323412,
"volume_molar": 6.928760343404504,
"formula_full": "Nd2 Ag2 H20 C40 N12 O16",
"formula_reduced": "NdAgH10C20(N3O4)2",
"formula_anonymous": "ABC6D8E10F20",
"energy": -683.54790626,
"energy_per_atom": -7.4298685463043475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -668.22390626,
"band_gap": 3.0097,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009747,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.589000Z",
"spacegroup": 15
},
{
"id": "mp-24681",
"created_at": "2022-09-04T14:44:28.375340Z",
"structure_string": "Cs1 Cr1 H18 N6 Cl4 O8\n1.0\n9.539867 -3.719968 0.000000\n9.539867 3.719968 0.000000\n8.089306 0.000000 6.277767\nCs Cr H N Cl O\n1 1 18 6 4 8\ndirect\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Cr\n0.336688 0.727086 0.085863 H\n0.272914 0.914137 0.663312 H\n0.914137 0.663312 0.272914 H\n0.663312 0.272914 0.914137 H\n0.727086 0.085863 0.336688 H\n0.085863 0.336688 0.727086 H\n0.079123 0.656202 0.038862 H\n0.424220 0.818237 0.831435 H\n0.831435 0.424220 0.818237 H\n0.818237 0.831435 0.424220 H\n0.575780 0.181763 0.168565 H\n0.038862 0.079123 0.656202 H\n0.181763 0.168565 0.575780 H\n0.343798 0.961138 0.920877 H\n0.920877 0.343798 0.961138 H\n0.961138 0.920877 0.343798 H\n0.656202 0.038862 0.079123 H\n0.168565 0.575780 0.181763 H\n0.135034 0.046268 0.690494 N\n0.309506 0.864966 0.953732 N\n0.046268 0.690494 0.135034 N\n0.690494 0.135034 0.046268 N\n0.864966 0.953732 0.309506 N\n0.953732 0.309506 0.864966 N\n0.188564 0.188564 0.188564 Cl\n0.811436 0.811436 0.811436 Cl\n0.368400 0.368400 0.368400 Cl\n0.631600 0.631600 0.631600 Cl\n0.273516 0.348470 0.996840 O\n0.348470 0.996840 0.273516 O\n0.996840 0.273516 0.348470 O\n0.726484 0.651530 0.003160 O\n0.136090 0.136090 0.136090 O\n0.003160 0.726484 0.651530 O\n0.651530 0.003160 0.726484 O\n0.863910 0.863910 0.863910 O\n",
"nsites": 38,
"nelements": 6,
"elements": [
"Cs",
"Cr",
"H",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Cr-Cs-H-N-O",
"density": 2.0754069378397166,
"density_atomic": 0.08528386698729977,
"volume": 445.57079014321494,
"volume_molar": 7.0612895178601605,
"formula_full": "Cs1 Cr1 H18 N6 Cl4 O8",
"formula_reduced": "CsCrH18N6(ClO2)4",
"formula_anonymous": "ABC4D6E8F18",
"energy": -198.18514045,
"energy_per_atom": -5.215398432894737,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.06814045,
"band_gap": 3.6,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0061552,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.022000Z",
"spacegroup": 148
},
{
"id": "mp-699477",
"created_at": "2022-09-04T14:39:26.167902Z",
"structure_string": "Na4 H24 Ru4 N4 Cl16 O16\n1.0\n15.321118 0.000000 0.000000\n0.000000 8.324806 0.000000\n0.000000 6.534146 11.902289\nNa H Ru N Cl O\n4 24 4 4 16 16\ndirect\n0.101729 0.905225 0.884833 Na\n0.398271 0.905225 0.384833 Na\n0.898271 0.094775 0.115167 Na\n0.601729 0.094775 0.615167 Na\n0.310981 0.768191 0.719830 H\n0.189019 0.768191 0.219830 H\n0.689019 0.231809 0.280170 H\n0.810981 0.231809 0.780170 H\n0.699512 0.229153 0.902778 H\n0.800488 0.229153 0.402778 H\n0.300488 0.770847 0.097222 H\n0.199512 0.770847 0.597222 H\n0.703640 0.145324 0.895994 H\n0.796360 0.145324 0.395994 H\n0.296360 0.854676 0.104006 H\n0.203640 0.854676 0.604006 H\n0.965463 0.535836 0.793252 H\n0.534537 0.535836 0.293252 H\n0.034537 0.464164 0.206748 H\n0.465463 0.464164 0.706748 H\n0.746166 0.782609 0.784207 H\n0.753834 0.782609 0.284207 H\n0.253834 0.217391 0.215793 H\n0.246166 0.217391 0.715793 H\n0.500921 0.973751 0.983890 H\n0.999079 0.973751 0.483890 H\n0.499079 0.026249 0.016110 H\n0.000921 0.026249 0.516110 H\n0.886476 0.350829 0.701032 Ru\n0.613524 0.350829 0.201032 Ru\n0.113524 0.649171 0.298968 Ru\n0.386476 0.649171 0.798968 Ru\n0.968934 0.182487 0.697052 N\n0.531066 0.182487 0.197052 N\n0.031066 0.817513 0.302948 N\n0.468934 0.817513 0.802948 N\n0.937430 0.265694 0.892021 Cl\n0.562570 0.265694 0.392021 Cl\n0.062570 0.734306 0.107979 Cl\n0.437430 0.734306 0.607979 Cl\n0.765118 0.951861 0.717196 Cl\n0.734882 0.951861 0.217196 Cl\n0.234882 0.048139 0.282804 Cl\n0.265118 0.048139 0.782804 Cl\n0.796830 0.416732 0.550846 Cl\n0.703170 0.416732 0.050846 Cl\n0.203170 0.583268 0.449154 Cl\n0.296830 0.583268 0.949154 Cl\n0.959248 0.667532 0.687092 Cl\n0.540752 0.667532 0.187092 Cl\n0.040752 0.332468 0.312908 Cl\n0.459248 0.332468 0.812908 Cl\n0.149583 0.217953 0.915168 O\n0.350417 0.217953 0.415168 O\n0.850417 0.782047 0.084832 O\n0.649583 0.782047 0.584832 O\n0.013179 0.262776 0.608841 O\n0.486821 0.262776 0.108841 O\n0.986821 0.737224 0.391159 O\n0.513179 0.737224 0.891159 O\n0.125692 0.296664 0.968327 O\n0.374308 0.296664 0.468327 O\n0.874308 0.703336 0.031673 O\n0.625692 0.703336 0.531673 O\n0.515061 0.020854 0.272730 O\n0.984939 0.020854 0.772730 O\n0.484939 0.979146 0.727270 O\n0.015061 0.979146 0.227270 O\n",
"nsites": 68,
"nelements": 6,
"elements": [
"Na",
"H",
"Ru",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-H-N-Na-O-Ru",
"density": 1.531042999115876,
"density_atomic": 0.04479338082909026,
"volume": 1518.0814384039218,
"volume_molar": 13.444264863546598,
"formula_full": "Na4 H24 Ru4 N4 Cl16 O16",
"formula_reduced": "NaH6RuN(ClO)4",
"formula_anonymous": "ABCD4E4F6",
"energy": -297.84346089,
"energy_per_atom": -4.380050895441177,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -285.44346089,
"band_gap": 0.3978000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0128964,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.350000Z",
"spacegroup": 14
},
{
"id": "mp-1201631",
"created_at": "2022-09-04T14:39:26.324814Z",
"structure_string": "Al2 Cu12 H36 S2 Cl2 O38\n1.0\n-4.186622 -7.251442 -0.002164\n-4.185972 7.251067 0.001082\n-0.004746 -0.008220 -14.463182\nAl Cu H S Cl O\n2 12 36 2 2 38\ndirect\n0.333346 0.666681 0.501417 Al\n0.666665 0.333319 0.001417 Al\n0.759583 0.960483 0.499440 Cu\n0.200861 0.240384 0.499341 Cu\n0.039495 0.799147 0.499373 Cu\n0.799100 0.039517 0.999440 Cu\n0.960477 0.759616 0.999341 Cu\n0.240348 0.200853 0.999373 Cu\n0.466926 0.096547 0.481017 Cu\n0.629650 0.533057 0.480971 Cu\n0.903684 0.370421 0.481113 Cu\n0.370379 0.903453 0.981017 Cu\n0.096593 0.466943 0.980971 Cu\n0.533263 0.629579 0.981113 Cu\n0.206027 0.773101 0.243524 H\n0.567140 0.794061 0.243547 H\n0.226993 0.433260 0.243641 H\n0.432926 0.226899 0.743524 H\n0.773079 0.205939 0.743547 H\n0.793733 0.566740 0.743641 H\n0.996211 0.632666 0.243539 H\n0.636595 0.003890 0.243508 H\n0.366904 0.363276 0.243327 H\n0.363545 0.367334 0.743539 H\n0.632706 0.996110 0.743508 H\n0.003628 0.636724 0.743327 H\n0.204060 0.037677 0.368054 H\n0.833888 0.796116 0.368113 H\n0.962397 0.166243 0.368132 H\n0.166382 0.962323 0.868054 H\n0.037772 0.203884 0.868113 H\n0.796155 0.833757 0.868132 H\n0.460601 0.879615 0.358504 H\n0.419400 0.539527 0.358456 H\n0.120490 0.580774 0.358442 H\n0.580986 0.120385 0.858504 H\n0.879873 0.460473 0.858456 H\n0.539717 0.419226 0.858442 H\n0.850651 0.530718 0.612171 H\n0.679686 0.149056 0.612217 H\n0.469118 0.320132 0.612122 H\n0.319932 0.469282 0.112171 H\n0.530629 0.850944 0.112217 H\n0.148985 0.679868 0.112122 H\n0.576082 0.752175 0.635626 H\n0.175730 0.423485 0.635593 H\n0.247457 0.824388 0.635551 H\n0.823907 0.247825 0.135626 H\n0.752244 0.576515 0.135593 H\n0.423069 0.175612 0.135551 H\n0.999983 0.999932 0.718127 S\n0.000051 0.000068 0.218127 S\n0.667042 0.333383 0.336562 Cl\n0.333658 0.666617 0.836562 Cl\n0.116667 0.642813 0.232538 O\n0.526262 0.883425 0.232598 O\n0.357149 0.473862 0.232549 O\n0.473855 0.357187 0.732538 O\n0.642838 0.116575 0.732598 O\n0.883287 0.526138 0.732549 O\n0.215958 0.036126 0.437218 O\n0.820338 0.784144 0.437290 O\n0.963951 0.179714 0.437311 O\n0.179832 0.963874 0.937218 O\n0.036194 0.215856 0.937290 O\n0.784237 0.820286 0.937311 O\n0.468263 0.883424 0.426256 O\n0.415396 0.531876 0.426207 O\n0.116781 0.584754 0.426245 O\n0.584839 0.116576 0.926256 O\n0.883520 0.468124 0.926207 O\n0.532027 0.415246 0.926245 O\n0.848068 0.548167 0.544442 O\n0.699958 0.151888 0.544479 O\n0.451708 0.299976 0.544432 O\n0.299901 0.451833 0.044442 O\n0.548070 0.848112 0.044479 O\n0.151732 0.700024 0.044432 O\n0.051221 0.188804 0.752718 O\n0.137690 0.948736 0.752550 O\n0.811176 0.862257 0.752765 O\n0.862417 0.811196 0.252718 O\n0.188954 0.051264 0.252550 O\n0.948919 0.137743 0.252765 O\n0.558056 0.753207 0.568989 O\n0.194896 0.441758 0.568969 O\n0.246559 0.804935 0.568959 O\n0.804849 0.246793 0.068989 O\n0.753138 0.558242 0.068969 O\n0.441624 0.195065 0.068959 O\n0.999915 0.999965 0.615159 O\n0.999950 0.000035 0.115159 O\n",
"nsites": 92,
"nelements": 6,
"elements": [
"Al",
"Cu",
"H",
"S",
"Cl",
"O"
],
"chemical_system": "Al-Cl-Cu-H-O-S",
"density": 3.0178277195544676,
"density_atomic": 0.10477335973424297,
"volume": 878.0858057177652,
"volume_molar": 5.747778610206952,
"formula_full": "Al2 Cu12 H36 S2 Cl2 O38",
"formula_reduced": "AlCu6H18SClO19",
"formula_anonymous": "ABCD6E18F19",
"energy": -499.59993058,
"energy_per_atom": -5.430434028043478,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -472.26593058,
"band_gap": 0.5487000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0013919,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.267000Z",
"spacegroup": 159
},
{
"id": "mp-753955",
"created_at": "2022-09-04T14:45:32.792203Z",
"structure_string": "K3 H8 Rh1 C4 Cl2 O12\n1.0\n5.994975 5.809252 0.000000\n-5.994975 5.809252 0.000000\n0.000000 2.913700 5.752396\nK H Rh C Cl O\n3 8 1 4 2 12\ndirect\n0.500000 0.500000 0.000000 K\n0.769214 0.230786 0.500000 K\n0.230786 0.769214 0.500000 K\n0.873061 0.545611 0.978472 H\n0.545611 0.873061 0.978472 H\n0.377173 0.869732 0.923463 H\n0.869732 0.377173 0.923463 H\n0.622827 0.130268 0.076537 H\n0.130268 0.622827 0.076537 H\n0.454389 0.126939 0.021528 H\n0.126939 0.454389 0.021528 H\n0.000000 0.000000 0.000000 Rh\n0.702779 0.831762 0.392291 C\n0.831762 0.702779 0.392291 C\n0.297221 0.168238 0.607709 C\n0.168238 0.297221 0.607709 C\n0.861403 0.861403 0.820674 Cl\n0.138597 0.138597 0.179326 Cl\n0.572994 0.181830 0.955567 O\n0.181830 0.572994 0.955567 O\n0.787276 0.554872 0.532268 O\n0.554872 0.787276 0.532268 O\n0.762639 0.985159 0.240038 O\n0.985159 0.762639 0.240038 O\n0.237361 0.014841 0.759962 O\n0.014841 0.237361 0.759962 O\n0.445128 0.212724 0.467732 O\n0.212724 0.445128 0.467732 O\n0.818170 0.427006 0.044433 O\n0.427006 0.818170 0.044433 O\n",
"nsites": 30,
"nelements": 6,
"elements": [
"K",
"H",
"Rh",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-K-O-Rh",
"density": 2.2346888556842797,
"density_atomic": 0.0748746647570562,
"volume": 400.6695735779277,
"volume_molar": 8.042961901118192,
"formula_full": "K3 H8 Rh1 C4 Cl2 O12",
"formula_reduced": "K3H8RhC4(ClO6)2",
"formula_anonymous": "AB2C3D4E8F12",
"energy": -183.8809017,
"energy_per_atom": -6.12936339,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.4089017,
"band_gap": 2.1501,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.44e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:58.769000Z",
"spacegroup": 12
}
]
}