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=81",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=79",
"results": [
{
"id": "mp-1223564",
"created_at": "2022-09-04T14:45:38.855054Z",
"structure_string": "K1 Mg3 Al1 Si3 H2 O12\n1.0\n5.361467 0.000000 0.000000\n2.680143 4.646144 0.000000\n1.001699 1.730228 10.388615\nK Mg Al Si H O\n1 3 1 3 2 12\ndirect\n0.999006 0.995292 0.978642 K\n0.336984 0.827681 0.506271 Mg\n0.666104 0.160233 0.505263 Mg\n0.997804 0.504178 0.505679 Mg\n0.665827 0.734566 0.768301 Al\n0.333556 0.398900 0.772619 Si\n0.331680 0.267489 0.234597 Si\n0.664528 0.599631 0.234825 Si\n0.999382 0.097734 0.690909 H\n0.012002 0.902881 0.305046 H\n0.664565 0.796347 0.599809 O\n0.335062 0.456960 0.612323 O\n0.331344 0.213013 0.389553 O\n0.664372 0.539528 0.389766 O\n0.012653 0.467427 0.827461 O\n0.997935 0.466916 0.175720 O\n0.564750 0.058119 0.828510 O\n0.421154 0.610372 0.828345 O\n0.486829 0.955404 0.176066 O\n0.508931 0.445382 0.174380 O\n0.000050 0.132882 0.597923 O\n0.005482 0.869064 0.397993 O\n",
"nsites": 22,
"nelements": 6,
"elements": [
"K",
"Mg",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-H-K-Mg-O-Si",
"density": 2.6774533679814936,
"density_atomic": 0.08501366237767799,
"volume": 258.78193439383614,
"volume_molar": 7.08373288665803,
"formula_full": "K1 Mg3 Al1 Si3 H2 O12",
"formula_reduced": "KMg3AlSi3(HO6)2",
"formula_anonymous": "ABC2D3E3F12",
"energy": -157.25327197,
"energy_per_atom": -7.147875998636363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.00927197,
"band_gap": 4.199,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002337,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.864000Z",
"spacegroup": 1
},
{
"id": "mp-1203874",
"created_at": "2022-09-04T14:45:43.122986Z",
"structure_string": "Na4 Sn4 P4 H4 O16 F4\n1.0\n4.971341 0.000000 0.000000\n0.000000 5.319396 0.000000\n0.000000 0.000000 19.364438\nNa Sn P H O F\n4 4 4 4 16 4\ndirect\n0.253149 0.250000 0.508617 Na\n0.753149 0.250000 0.991383 Na\n0.746851 0.750000 0.491383 Na\n0.246851 0.750000 0.008617 Na\n0.704941 0.250000 0.361556 Sn\n0.204941 0.250000 0.138444 Sn\n0.295059 0.750000 0.638444 Sn\n0.795059 0.750000 0.861556 Sn\n0.276027 0.750000 0.372840 P\n0.776027 0.750000 0.127160 P\n0.723973 0.250000 0.627160 P\n0.223973 0.250000 0.872840 P\n0.205270 0.750000 0.260851 H\n0.705270 0.750000 0.239149 H\n0.794730 0.250000 0.739149 H\n0.294730 0.250000 0.760851 H\n0.407704 0.987048 0.404767 O\n0.907704 0.512952 0.095233 O\n0.592296 0.487048 0.595233 O\n0.092296 0.012952 0.904767 O\n0.592296 0.012952 0.595233 O\n0.092296 0.487048 0.904767 O\n0.407704 0.512952 0.404767 O\n0.907704 0.987048 0.095233 O\n0.971135 0.750000 0.376956 O\n0.471135 0.750000 0.123044 O\n0.028865 0.250000 0.623044 O\n0.528865 0.250000 0.876956 O\n0.364992 0.750000 0.291354 O\n0.864992 0.750000 0.208646 O\n0.635008 0.250000 0.708646 O\n0.135008 0.250000 0.791354 O\n0.830012 0.250000 0.463566 F\n0.330012 0.250000 0.036434 F\n0.169988 0.750000 0.536434 F\n0.669988 0.750000 0.963566 F\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Na",
"Sn",
"P",
"H",
"O",
"F"
],
"chemical_system": "F-H-Na-O-P-Sn",
"density": 3.329324087051451,
"density_atomic": 0.07030103635656575,
"volume": 512.0834893159835,
"volume_molar": 8.566219037591136,
"formula_full": "Na4 Sn4 P4 H4 O16 F4",
"formula_reduced": "NaSnPHO4F",
"formula_anonymous": "ABCDEF4",
"energy": -227.19875497,
"energy_per_atom": -6.311076526944444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.35875497,
"band_gap": 3.7328,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000239,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:15.359000Z",
"spacegroup": 62
},
{
"id": "mp-1238646",
"created_at": "2022-09-04T14:39:08.803903Z",
"structure_string": "Na2 Ga2 B2 P4 H6 O20\n1.0\n6.959690 4.357209 -2.426169\n6.959690 -4.357209 -2.426169\n1.340747 0.000000 -7.863865\nNa Ga B P H O\n2 2 2 4 6 20\ndirect\n0.071139 0.928861 0.250000 Na\n0.928861 0.071139 0.750000 Na\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.605883 0.394117 0.750000 B\n0.394117 0.605883 0.250000 B\n0.261897 0.138884 0.824571 P\n0.861116 0.738103 0.675429 P\n0.738103 0.861116 0.175429 P\n0.138884 0.261897 0.324571 P\n0.500000 0.000000 0.000000 H\n0.000000 0.500000 0.500000 H\n0.270077 0.485147 0.130655 H\n0.514853 0.729923 0.369345 H\n0.729923 0.514853 0.869345 H\n0.485147 0.270077 0.630655 H\n0.205541 0.401269 0.120316 O\n0.598731 0.794459 0.379684 O\n0.794459 0.598731 0.879684 O\n0.401269 0.205541 0.620316 O\n0.573319 0.342638 0.646131 O\n0.657362 0.426681 0.853869 O\n0.426681 0.657362 0.353869 O\n0.342638 0.573319 0.146131 O\n0.210655 0.018037 0.777267 O\n0.981963 0.789345 0.722733 O\n0.789345 0.981963 0.222733 O\n0.018037 0.210655 0.277267 O\n0.354440 0.026278 0.988629 O\n0.973722 0.645560 0.511371 O\n0.645560 0.973722 0.011371 O\n0.026278 0.354440 0.488629 O\n0.104818 0.322046 0.864271 O\n0.677954 0.895182 0.635729 O\n0.895182 0.677954 0.135729 O\n0.322046 0.104818 0.364271 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Na",
"Ga",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-Ga-H-Na-O-P",
"density": 2.4319066859524288,
"density_atomic": 0.0802507931732365,
"volume": 448.5936970403171,
"volume_molar": 7.504151076737736,
"formula_full": "Na2 Ga2 B2 P4 H6 O20",
"formula_reduced": "NaGaBP2H3O10",
"formula_anonymous": "ABCD2E3F10",
"energy": -238.54298772,
"energy_per_atom": -6.626194103333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -224.80298772,
"band_gap": 3.1513,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018864,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.608000Z",
"spacegroup": 15
},
{
"id": "mp-1233156",
"created_at": "2022-09-04T14:45:43.335934Z",
"structure_string": "K1 Mg1 Ni2 H3 Se2 O10\n1.0\n4.383813 3.238282 -2.395326\n4.384385 -3.238190 -2.394074\n0.789444 0.001502 -8.538737\nK Mg Ni H Se O\n1 1 2 3 2 10\ndirect\n0.483260 0.484002 0.453761 K\n0.565323 0.565545 0.766871 Mg\n0.016999 0.509805 0.977079 Ni\n0.509308 0.017288 0.977294 Ni\n0.823921 0.824209 0.732328 H\n0.183762 0.183371 0.307412 H\n0.377026 0.373798 0.168048 H\n0.889940 0.890087 0.248132 Se\n0.114146 0.114371 0.665595 Se\n0.749622 0.749917 0.480341 O\n0.038787 0.038903 0.527731 O\n0.217082 0.790388 0.190826 O\n0.789981 0.217269 0.190835 O\n0.812172 0.216180 0.817567 O\n0.215953 0.812456 0.817460 O\n0.721054 0.721346 0.858897 O\n0.277613 0.276807 0.168322 O\n0.778645 0.778640 0.154133 O\n0.330788 0.331001 0.820033 O\n",
"nsites": 19,
"nelements": 6,
"elements": [
"K",
"Mg",
"Ni",
"H",
"Se",
"O"
],
"chemical_system": "H-K-Mg-Ni-O-Se",
"density": 3.619181061893572,
"density_atomic": 0.08253659436880553,
"volume": 230.20092051654842,
"volume_molar": 7.296328139116982,
"formula_full": "K1 Mg1 Ni2 H3 Se2 O10",
"formula_reduced": "KMgNi2H3(SeO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -108.16475593,
"energy_per_atom": -5.6928818910526315,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.21275593,
"band_gap": 1.6715000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9998877,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.955000Z",
"spacegroup": 8
},
{
"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-851118",
"created_at": "2022-09-04T14:45:55.154524Z",
"structure_string": "K2 Na4 Li2 Zr4 Si24 O60\n1.0\n5.141790 -9.025529 0.000000\n5.141790 9.025529 0.000000\n0.000000 0.000000 14.662363\nK Na Li Zr Si O\n2 4 2 4 24 60\ndirect\n0.500000 0.500000 0.250000 K\n0.500000 0.500000 0.750000 K\n0.187516 0.840297 0.000000 Na\n0.159703 0.812484 0.500000 Na\n0.812484 0.159703 0.000000 Na\n0.840297 0.187516 0.500000 Na\n0.000000 0.000000 0.250000 Li\n0.000000 0.000000 0.750000 Li\n0.168900 0.831100 0.250000 Zr\n0.168900 0.831100 0.750000 Zr\n0.831100 0.168900 0.250000 Zr\n0.831100 0.168900 0.750000 Zr\n0.844013 0.619644 0.391393 Si\n0.844013 0.619644 0.608607 Si\n0.854587 0.730329 0.107681 Si\n0.854587 0.730329 0.892319 Si\n0.271624 0.622209 0.109371 Si\n0.271624 0.622209 0.890629 Si\n0.377791 0.728376 0.390629 Si\n0.377791 0.728376 0.609371 Si\n0.269671 0.145413 0.392319 Si\n0.269671 0.145413 0.607681 Si\n0.619644 0.844013 0.108607 Si\n0.619644 0.844013 0.891393 Si\n0.380356 0.155987 0.108607 Si\n0.380356 0.155987 0.891393 Si\n0.730329 0.854587 0.607681 Si\n0.730329 0.854587 0.392319 Si\n0.622209 0.271624 0.390629 Si\n0.622209 0.271624 0.609371 Si\n0.728376 0.377791 0.890629 Si\n0.728376 0.377791 0.109371 Si\n0.145413 0.269671 0.107681 Si\n0.145413 0.269671 0.892319 Si\n0.155987 0.380356 0.391393 Si\n0.155987 0.380356 0.608607 Si\n0.782572 0.552343 0.130223 O\n0.782572 0.552343 0.869777 O\n0.759646 0.715540 0.377015 O\n0.759646 0.715540 0.622985 O\n0.887675 0.626587 0.500000 O\n0.912344 0.760871 0.000000 O\n0.997307 0.683770 0.336752 O\n0.997307 0.683770 0.663248 O\n0.175725 0.681494 0.160557 O\n0.175725 0.681494 0.839443 O\n0.285201 0.550710 0.362083 O\n0.285201 0.550710 0.637917 O\n0.993228 0.836094 0.172459 O\n0.993228 0.836094 0.827541 O\n0.257764 0.648075 0.000000 O\n0.351925 0.742236 0.500000 O\n0.163906 0.006772 0.327541 O\n0.163906 0.006772 0.672459 O\n0.449290 0.714799 0.137917 O\n0.449290 0.714799 0.862083 O\n0.318506 0.824275 0.660557 O\n0.318506 0.824275 0.339443 O\n0.316230 0.002693 0.163248 O\n0.316230 0.002693 0.836752 O\n0.239129 0.087656 0.500000 O\n0.552343 0.782572 0.369777 O\n0.552343 0.782572 0.630223 O\n0.373413 0.112325 0.000000 O\n0.284460 0.240354 0.122985 O\n0.284460 0.240354 0.877015 O\n0.715540 0.759646 0.122985 O\n0.715540 0.759646 0.877015 O\n0.626587 0.887675 0.000000 O\n0.447657 0.217428 0.369777 O\n0.447657 0.217428 0.630223 O\n0.760871 0.912344 0.500000 O\n0.683770 0.997307 0.163248 O\n0.683770 0.997307 0.836752 O\n0.681494 0.175725 0.339443 O\n0.681494 0.175725 0.660557 O\n0.550710 0.285201 0.137917 O\n0.550710 0.285201 0.862083 O\n0.836094 0.993228 0.327541 O\n0.836094 0.993228 0.672459 O\n0.648075 0.257764 0.500000 O\n0.742236 0.351925 0.000000 O\n0.006772 0.163906 0.172459 O\n0.006772 0.163906 0.827541 O\n0.714799 0.449290 0.362083 O\n0.714799 0.449290 0.637917 O\n0.824275 0.318506 0.160557 O\n0.824275 0.318506 0.839443 O\n0.002693 0.316230 0.336752 O\n0.002693 0.316230 0.663248 O\n0.087656 0.239129 0.000000 O\n0.112325 0.373413 0.500000 O\n0.240354 0.284460 0.377015 O\n0.240354 0.284460 0.622985 O\n0.217428 0.447657 0.130223 O\n0.217428 0.447657 0.869777 O\n",
"nsites": 96,
"nelements": 6,
"elements": [
"K",
"Na",
"Li",
"Zr",
"Si",
"O"
],
"chemical_system": "K-Li-Na-O-Si-Zr",
"density": 2.663617487042451,
"density_atomic": 0.07054240611672839,
"volume": 1360.8835491257025,
"volume_molar": 8.536908636253495,
"formula_full": "K2 Na4 Li2 Zr4 Si24 O60",
"formula_reduced": "KNa2LiZr2(Si2O5)6",
"formula_anonymous": "ABC2D2E12F30",
"energy": -782.2758959600001,
"energy_per_atom": -8.148707249583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -741.05589596,
"band_gap": 4.7587,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.237000Z",
"spacegroup": 66
},
{
"id": "mp-735597",
"created_at": "2022-09-04T14:39:42.705981Z",
"structure_string": "K16 H16 W4 C32 N32 O8\n1.0\n8.809656 0.000000 0.000000\n0.000000 11.914024 0.000000\n0.000000 0.000000 17.029359\nK H W C N O\n16 16 4 32 32 8\ndirect\n0.531066 0.250000 0.361525 K\n0.968934 0.250000 0.861525 K\n0.468934 0.750000 0.638475 K\n0.031066 0.750000 0.138475 K\n0.021164 0.250000 0.457162 K\n0.478836 0.250000 0.957162 K\n0.978836 0.750000 0.542838 K\n0.521164 0.750000 0.042838 K\n0.804223 0.049854 0.650939 K\n0.695777 0.450146 0.150939 K\n0.195777 0.549854 0.349061 K\n0.304223 0.950146 0.849061 K\n0.195777 0.950146 0.349061 K\n0.304223 0.549854 0.849061 K\n0.804223 0.450146 0.650939 K\n0.695777 0.049854 0.150939 K\n0.868309 0.015769 0.431955 H\n0.631691 0.484231 0.931955 H\n0.131691 0.515769 0.568045 H\n0.368309 0.984231 0.068045 H\n0.131691 0.984231 0.568045 H\n0.368309 0.515769 0.068045 H\n0.868309 0.484231 0.431955 H\n0.631691 0.015769 0.931955 H\n0.843294 0.050875 0.346354 H\n0.656706 0.449125 0.846354 H\n0.156706 0.550875 0.653646 H\n0.343294 0.949125 0.153646 H\n0.156706 0.949125 0.653646 H\n0.343294 0.550875 0.153646 H\n0.843294 0.449125 0.346354 H\n0.656706 0.050875 0.846354 H\n0.402878 0.250000 0.635983 W\n0.097122 0.250000 0.135983 W\n0.597122 0.750000 0.364017 W\n0.902878 0.750000 0.864017 W\n0.155880 0.250000 0.640519 C\n0.344120 0.250000 0.140519 C\n0.844120 0.750000 0.359481 C\n0.655880 0.750000 0.859481 C\n0.601474 0.250000 0.714854 C\n0.898526 0.250000 0.214854 C\n0.398526 0.750000 0.285146 C\n0.101474 0.750000 0.785146 C\n0.605320 0.250000 0.560766 C\n0.894680 0.250000 0.060766 C\n0.394680 0.750000 0.439234 C\n0.105320 0.750000 0.939234 C\n0.323757 0.250000 0.758454 C\n0.176243 0.250000 0.258454 C\n0.676243 0.750000 0.241546 C\n0.823757 0.750000 0.741546 C\n0.427948 0.425209 0.671630 C\n0.072052 0.074791 0.171630 C\n0.572052 0.925209 0.328370 C\n0.927948 0.574791 0.828370 C\n0.572052 0.574791 0.328370 C\n0.927948 0.925209 0.828370 C\n0.427948 0.074791 0.671630 C\n0.072052 0.425209 0.171630 C\n0.331259 0.361346 0.538612 C\n0.168741 0.138654 0.038612 C\n0.668741 0.861346 0.461388 C\n0.831259 0.638654 0.961388 C\n0.668741 0.638654 0.461388 C\n0.831259 0.861346 0.961388 C\n0.331259 0.138654 0.538612 C\n0.168741 0.361346 0.038612 C\n0.792928 0.250000 0.257205 N\n0.707072 0.250000 0.757205 N\n0.207072 0.750000 0.742795 N\n0.292928 0.750000 0.242795 N\n0.713130 0.250000 0.519880 N\n0.786870 0.250000 0.019880 N\n0.286870 0.750000 0.480120 N\n0.213130 0.750000 0.980120 N\n0.217431 0.250000 0.324168 N\n0.282569 0.250000 0.824168 N\n0.782569 0.750000 0.675832 N\n0.717431 0.750000 0.175832 N\n0.022259 0.250000 0.637869 N\n0.477741 0.250000 0.137869 N\n0.977741 0.750000 0.362131 N\n0.522259 0.750000 0.862131 N\n0.556111 0.481060 0.307891 N\n0.943889 0.018940 0.807891 N\n0.443889 0.981060 0.692109 N\n0.056111 0.518940 0.192109 N\n0.443889 0.518940 0.692109 N\n0.056111 0.981060 0.192109 N\n0.556111 0.018940 0.307891 N\n0.943889 0.481060 0.807891 N\n0.282868 0.420322 0.489060 N\n0.217132 0.079678 0.989060 N\n0.717132 0.920322 0.510940 N\n0.782868 0.579678 0.010940 N\n0.717132 0.579678 0.510940 N\n0.782868 0.920322 0.010940 N\n0.282868 0.079678 0.489060 N\n0.217132 0.420322 0.989060 N\n0.919106 0.053429 0.388138 O\n0.580894 0.446571 0.888138 O\n0.080894 0.553429 0.611862 O\n0.419106 0.946571 0.111862 O\n0.080894 0.946571 0.611862 O\n0.419106 0.553429 0.111862 O\n0.919106 0.446571 0.388138 O\n0.580894 0.053429 0.888138 O\n",
"nsites": 108,
"nelements": 6,
"elements": [
"K",
"H",
"W",
"C",
"N",
"O"
],
"chemical_system": "C-H-K-N-O-W",
"density": 2.1717297151290023,
"density_atomic": 0.06042379989415732,
"volume": 1787.3751764897372,
"volume_molar": 9.96650454051022,
"formula_full": "K16 H16 W4 C32 N32 O8",
"formula_reduced": "K4H4WC8(N4O)2",
"formula_anonymous": "AB2C4D4E8F8",
"energy": -768.3652602799999,
"energy_per_atom": -7.11449315074074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -733.56526028,
"band_gap": 3.0212,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.952000Z",
"spacegroup": 62
},
{
"id": "mp-1234759",
"created_at": "2022-09-04T14:45:55.529951Z",
"structure_string": "Mg1 Cu2 B2 H8 Cl2 O8\n1.0\n0.000051 -0.000086 5.253321\n6.642118 0.006717 0.000058\n0.006699 6.631093 -0.000086\nMg Cu B H Cl O\n1 2 2 8 2 8\ndirect\n0.000509 0.000014 0.000030 Mg\n0.596649 0.000007 0.500006 Cu\n0.399791 0.499999 0.999993 Cu\n0.499767 0.500002 0.499997 B\n0.500402 0.999997 0.000000 B\n0.775114 0.641492 0.334355 H\n0.775110 0.358512 0.665661 H\n0.355951 0.185203 0.771864 H\n0.355992 0.814772 0.228124 H\n0.224542 0.334639 0.358524 H\n0.224541 0.665368 0.641463 H\n0.645955 0.771918 0.816083 H\n0.645913 0.228082 0.183936 H\n0.140531 0.000009 0.499979 Cl\n0.859003 0.499987 0.999994 Cl\n0.679378 0.085875 0.150017 O\n0.679398 0.914128 0.850000 O\n0.343471 0.557448 0.677733 O\n0.343475 0.442552 0.322253 O\n0.321541 0.149793 0.913853 O\n0.321555 0.850196 0.086140 O\n0.655699 0.677629 0.442030 O\n0.655714 0.322379 0.557967 O\n",
"nsites": 23,
"nelements": 6,
"elements": [
"Mg",
"Cu",
"B",
"H",
"Cl",
"O"
],
"chemical_system": "B-Cl-Cu-H-Mg-O",
"density": 2.7270235407498093,
"density_atomic": 0.09940371954614188,
"volume": 231.3796717568874,
"volume_molar": 6.0582650100981414,
"formula_full": "Mg1 Cu2 B2 H8 Cl2 O8",
"formula_reduced": "MgCu2B2H8(ClO4)2",
"formula_anonymous": "AB2C2D2E8F8",
"energy": -129.14988398,
"energy_per_atom": -5.615212346956522,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.42588398,
"band_gap": 0.8907000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.112000Z",
"spacegroup": 81
},
{
"id": "mp-1233007",
"created_at": "2022-09-04T14:45:56.790569Z",
"structure_string": "Ba1 Li1 Al3 P2 H2 O14\n1.0\n5.312818 3.227889 -3.705869\n-5.313029 3.228272 3.705242\n0.340701 0.000002 7.937749\nBa Li Al P H O\n1 1 3 2 2 14\ndirect\n0.958856 0.040801 0.985678 Ba\n0.276080 0.723322 0.207517 Li\n0.995134 0.004459 0.491668 Al\n0.495684 0.012796 0.485469 Al\n0.986766 0.503899 0.485489 Al\n0.267460 0.732282 0.836143 P\n0.719556 0.279989 0.129223 P\n0.401243 0.598271 0.597350 H\n0.665525 0.334044 0.623131 H\n0.344250 0.655625 0.060701 O\n0.652825 0.346705 0.906473 O\n0.127249 0.872460 0.749824 O\n0.862987 0.136641 0.228891 O\n0.103508 0.505370 0.754358 O\n0.494323 0.896191 0.754328 O\n0.490729 0.109794 0.214956 O\n0.889732 0.508815 0.214970 O\n0.318263 0.681277 0.478681 O\n0.673847 0.325726 0.507380 O\n0.781542 0.981333 0.584701 O\n0.018264 0.218063 0.584727 O\n0.968382 0.793760 0.389890 O\n0.205779 0.031127 0.389881 O\n",
"nsites": 23,
"nelements": 6,
"elements": [
"Ba",
"Li",
"Al",
"P",
"H",
"O"
],
"chemical_system": "Al-Ba-H-Li-O-P",
"density": 3.0387345846770235,
"density_atomic": 0.08201858303865855,
"volume": 280.4242544541303,
"volume_molar": 7.342410142786215,
"formula_full": "Ba1 Li1 Al3 P2 H2 O14",
"formula_reduced": "BaLiAl3P2(HO7)2",
"formula_anonymous": "ABC2D2E3F14",
"energy": -161.59896174,
"energy_per_atom": -7.026041814782609,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.98096174,
"band_gap": 3.1339999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.471000Z",
"spacegroup": 8
},
{
"id": "mp-1218607",
"created_at": "2022-09-04T14:39:17.698315Z",
"structure_string": "Sr4 Ce1 Nd3 Nb2 Cu4 O20\n1.0\n2.794874 -14.532938 0.000000\n2.794874 14.532938 0.000000\n0.000000 0.000000 5.590158\nSr Ce Nd Nb Cu O\n4 1 3 2 4 20\ndirect\n0.081074 0.918926 0.500000 Sr\n0.581895 0.418105 0.000000 Sr\n0.418310 0.581690 0.000000 Sr\n0.918308 0.081692 0.500000 Sr\n0.708091 0.291909 0.000000 Ce\n0.205035 0.794965 0.500000 Nd\n0.794224 0.205776 0.500000 Nd\n0.294219 0.705781 0.000000 Nd\n0.499954 0.500046 0.500000 Nb\n0.999954 0.000046 0.000000 Nb\n0.142791 0.857209 0.000000 Cu\n0.642692 0.357308 0.500000 Cu\n0.357559 0.642441 0.500000 Cu\n0.857647 0.142353 0.000000 Cu\n0.068368 0.931632 0.000000 O\n0.568444 0.431556 0.500000 O\n0.431871 0.568129 0.500000 O\n0.931785 0.068215 0.000000 O\n0.400215 0.104482 0.753048 O\n0.895518 0.599785 0.246952 O\n0.895518 0.599785 0.753048 O\n0.400215 0.104482 0.246952 O\n0.103152 0.397248 0.749637 O\n0.602752 0.896848 0.250363 O\n0.602752 0.896848 0.749637 O\n0.103152 0.397248 0.250363 O\n0.504634 0.007634 0.756104 O\n0.992366 0.495366 0.243896 O\n0.992366 0.495366 0.756104 O\n0.504634 0.007634 0.243896 O\n0.249941 0.249687 0.749881 O\n0.750313 0.750059 0.250119 O\n0.750313 0.750059 0.749881 O\n0.249941 0.249687 0.250119 O\n",
"nsites": 34,
"nelements": 6,
"elements": [
"Sr",
"Ce",
"Nd",
"Nb",
"Cu",
"O"
],
"chemical_system": "Ce-Cu-Nb-Nd-O-Sr",
"density": 6.155206562874519,
"density_atomic": 0.0748702328982948,
"volume": 454.11906286155505,
"volume_molar": 8.043437995151686,
"formula_full": "Sr4 Ce1 Nd3 Nb2 Cu4 O20",
"formula_reduced": "Sr4CeNd3Nb2(CuO5)4",
"formula_anonymous": "AB2C3D4E4F20",
"energy": -259.09817739,
"energy_per_atom": -7.620534629117647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.35817739000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1082937,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.171000Z",
"spacegroup": 38
},
{
"id": "mp-1197210",
"created_at": "2022-09-04T14:45:56.807609Z",
"structure_string": "K2 Na4 P6 H14 N6 O16\n1.0\n8.025173 0.076788 1.000568\n1.661693 7.746088 2.041868\n0.095271 0.030009 8.658174\nK Na P H N O\n2 4 6 14 6 16\ndirect\n0.636430 0.702780 0.442676 K\n0.363570 0.297220 0.557324 K\n0.930927 0.986513 0.339832 Na\n0.069073 0.013487 0.660168 Na\n0.146401 0.156009 0.990683 Na\n0.853599 0.843991 0.009317 Na\n0.252933 0.712812 0.154223 P\n0.747067 0.287188 0.845777 P\n0.558171 0.160710 0.154553 P\n0.441829 0.839290 0.845447 P\n0.787737 0.407595 0.132738 P\n0.212263 0.592405 0.867262 P\n0.540900 0.715514 0.093185 H\n0.459100 0.284486 0.906815 H\n0.252640 0.434478 0.127116 H\n0.747360 0.565522 0.872884 H\n0.511635 0.417140 0.229504 H\n0.488365 0.582860 0.770496 H\n0.977552 0.701734 0.630790 H\n0.022448 0.298266 0.369210 H\n0.063411 0.637849 0.476700 H\n0.936589 0.362151 0.523300 H\n0.258152 0.834848 0.400499 H\n0.741848 0.165152 0.599501 H\n0.281233 0.029273 0.343442 H\n0.718767 0.970727 0.656558 H\n0.424839 0.782812 0.048136 N\n0.575161 0.217188 0.951864 N\n0.216776 0.562312 0.067876 N\n0.783224 0.437688 0.932124 N\n0.616063 0.319863 0.217318 N\n0.383937 0.680137 0.782682 N\n0.101070 0.864196 0.132732 O\n0.898930 0.135804 0.867268 O\n0.684283 0.992240 0.210377 O\n0.315717 0.007760 0.789623 O\n0.304698 0.624923 0.323787 O\n0.695302 0.375077 0.676213 O\n0.946861 0.273321 0.187808 O\n0.053139 0.726679 0.812192 O\n0.754999 0.584496 0.169246 O\n0.245001 0.415504 0.830754 O\n0.369090 0.176346 0.206314 O\n0.630910 0.823654 0.793686 O\n0.954208 0.694766 0.523235 O\n0.045792 0.305234 0.476765 O\n0.226045 0.947669 0.429623 O\n0.773955 0.052331 0.570377 O\n",
"nsites": 48,
"nelements": 6,
"elements": [
"K",
"Na",
"P",
"H",
"N",
"O"
],
"chemical_system": "H-K-N-Na-O-P",
"density": 2.2002171133421413,
"density_atomic": 0.08955991997198744,
"volume": 535.9540296040176,
"volume_molar": 6.724147098259586,
"formula_full": "K2 Na4 P6 H14 N6 O16",
"formula_reduced": "KNa2P3H7N3O8",
"formula_anonymous": "AB2C3D3E7F8",
"energy": -297.05120691,
"energy_per_atom": -6.188566810625001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -283.89320691,
"band_gap": 4.7586,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001798,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.876000Z",
"spacegroup": 2
},
{
"id": "mp-766539",
"created_at": "2022-09-04T14:45:58.550617Z",
"structure_string": "Li12 Fe1 Ni3 P4 C4 O28\n1.0\n6.446846 0.000000 0.000000\n0.000000 8.377666 0.000000\n0.000000 0.794319 9.909994\nLi Fe Ni P C O\n12 1 3 4 4 28\ndirect\n0.000000 0.901653 0.618550 Li\n0.000000 0.904889 0.117795 Li\n0.229443 0.723573 0.876464 Li\n0.770557 0.723573 0.876464 Li\n0.230020 0.724679 0.377067 Li\n0.769980 0.724679 0.377067 Li\n0.728724 0.276595 0.623353 Li\n0.271276 0.276595 0.623353 Li\n0.727567 0.276458 0.122166 Li\n0.272433 0.276458 0.122166 Li\n0.500000 0.096871 0.882222 Li\n0.500000 0.097149 0.382832 Li\n0.000000 0.337277 0.390424 Fe\n0.500000 0.667272 0.604402 Ni\n0.500000 0.667784 0.103316 Ni\n0.000000 0.332676 0.896895 Ni\n0.000000 0.585759 0.641337 P\n0.000000 0.588379 0.138330 P\n0.500000 0.415005 0.860585 P\n0.500000 0.414214 0.360489 P\n0.500000 0.960757 0.648431 C\n0.500000 0.961032 0.148452 C\n0.000000 0.039361 0.851488 C\n0.000000 0.033468 0.352253 C\n0.500000 0.923428 0.524392 O\n0.000000 0.891942 0.821047 O\n0.500000 0.924164 0.024445 O\n0.500000 0.844287 0.743505 O\n0.000000 0.886573 0.320897 O\n0.500000 0.844388 0.243555 O\n0.187108 0.690531 0.589297 O\n0.812892 0.690531 0.589297 O\n0.187372 0.691973 0.085754 O\n0.812628 0.691973 0.085754 O\n0.500000 0.582336 0.914793 O\n0.000000 0.563095 0.798864 O\n0.500000 0.581591 0.415484 O\n0.000000 0.569880 0.295770 O\n0.500000 0.437572 0.702915 O\n0.000000 0.418176 0.586458 O\n0.500000 0.437399 0.202920 O\n0.000000 0.417761 0.088243 O\n0.312854 0.309345 0.912104 O\n0.687146 0.309345 0.912104 O\n0.685721 0.308689 0.412155 O\n0.314279 0.308689 0.412155 O\n0.000000 0.156074 0.756289 O\n0.500000 0.108419 0.679094 O\n0.000000 0.149458 0.255993 O\n0.000000 0.077251 0.975419 O\n0.500000 0.108694 0.179481 O\n0.000000 0.070282 0.475911 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Li",
"Fe",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Ni-O-P",
"density": 2.901223511340845,
"density_atomic": 0.0971537602120194,
"volume": 535.2340443284954,
"volume_molar": 6.198566835558229,
"formula_full": "Li12 Fe1 Ni3 P4 C4 O28",
"formula_reduced": "Li12FeNi3P4(CO7)4",
"formula_anonymous": "AB3C4D4E12F28",
"energy": -365.81394999,
"energy_per_atom": -7.034883653653846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -336.69894999,
"band_gap": 3.0772000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.789000Z",
"spacegroup": 6
}
]
}