{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=energy_above_hull&page=12146","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=energy_above_hull&page=12144","results":[{"id":"mp-1197826","created_at":"2022-09-04T14:45:25.234840Z","structure_string":"K6 V2 Mo6 H8 O30\n1.0\n6.569825 7.552977 0.000000\n-6.569825 7.552977 0.000000\n0.000000 5.971712 7.397867\nK V Mo H O\n6 2 6 8 30\ndirect\n0.000000 0.000000 0.500000 K\n0.983424 0.590515 0.768634 K\n0.590515 0.983424 0.768634 K\n0.016576 0.409485 0.231366 K\n0.409485 0.016576 0.231366 K\n0.500000 0.500000 0.000000 K\n0.117458 0.117458 0.999506 V\n0.882542 0.882542 0.000494 V\n0.268565 0.268565 0.537843 Mo\n0.731435 0.731435 0.462157 Mo\n0.893118 0.240603 0.774610 Mo\n0.240603 0.893118 0.774610 Mo\n0.106882 0.759397 0.225390 Mo\n0.759397 0.106882 0.225390 Mo\n0.259189 0.426361 0.818262 H\n0.426361 0.259189 0.818262 H\n0.740811 0.573639 0.181738 H\n0.573639 0.740811 0.181738 H\n0.322717 0.584172 0.771493 H\n0.584172 0.322717 0.771493 H\n0.677283 0.415828 0.228507 H\n0.415828 0.677283 0.228507 H\n0.253713 0.253713 0.786864 O\n0.746287 0.746287 0.213136 O\n0.147729 0.147729 0.139198 O\n0.852271 0.852271 0.860802 O\n0.865688 0.209791 0.622856 O\n0.209791 0.865688 0.622856 O\n0.134312 0.790209 0.377144 O\n0.790209 0.134312 0.377144 O\n0.943328 0.230134 0.999576 O\n0.230134 0.943328 0.999576 O\n0.056672 0.769866 0.000424 O\n0.769867 0.056672 0.000424 O\n0.235799 0.235799 0.388745 O\n0.764201 0.764201 0.611255 O\n0.086168 0.368647 0.614397 O\n0.368647 0.086168 0.614397 O\n0.913832 0.631353 0.385603 O\n0.631353 0.913832 0.385603 O\n0.062607 0.062607 0.808748 O\n0.937393 0.937393 0.191252 O\n0.416300 0.416300 0.394740 O\n0.583700 0.583700 0.605260 O\n0.775874 0.381881 0.804625 O\n0.381881 0.775874 0.804625 O\n0.224126 0.618119 0.195375 O\n0.618119 0.224126 0.195375 O\n0.234101 0.506975 0.855844 O\n0.506975 0.234101 0.855844 O\n0.765899 0.493025 0.144156 O\n0.493025 0.765899 0.144156 O\n","nsites":52,"nelements":5,"elements":["K","V","Mo","H","O"],"chemical_system":"H-K-Mo-O-V","density":3.166779058351205,"density_atomic":0.07082635062966927,"volume":734.1900230310202,"volume_molar":8.502683967847009,"formula_full":"K6 V2 Mo6 H8 O30","formula_reduced":"K3VMo3H4O15","formula_anonymous":"AB3C3D4E15","energy":-366.93489133,"energy_per_atom":-7.0564402178846155,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-323.71289133,"band_gap":2.9506,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0043768,"is_theoretical":false,"updated_at":"2021-11-28T01:36:57.697000Z","spacegroup":12},{"id":"mp-1102817","created_at":"2022-09-04T14:45:25.247354Z","structure_string":"Pr1 Ge4 Rh6\n1.0\n3.617797 -6.266208 0.000000\n3.617797 6.266208 0.000000\n0.000000 0.000000 3.913066\nPr Ge Rh\n1 4 6\ndirect\n0.000000 0.000000 0.000000 Pr\n0.333333 0.666667 0.000000 Ge\n0.801373 0.198627 0.500000 Ge\n0.801373 0.602746 0.500000 Ge\n0.397254 0.198627 0.500000 Ge\n0.533253 0.466747 0.000000 Rh\n0.533253 0.066505 0.000000 Rh\n0.933495 0.466747 0.000000 Rh\n0.200751 0.799249 0.500000 Rh\n0.200751 0.401502 0.500000 Rh\n0.598498 0.799249 0.500000 Rh\n","nsites":11,"nelements":3,"elements":["Pr","Ge","Rh"],"chemical_system":"Ge-Pr-Rh","density":9.817191943565694,"density_atomic":0.06200068895921983,"volume":177.41738333319347,"volume_molar":9.713022324576082,"formula_full":"Pr1 Ge4 Rh6","formula_reduced":"Pr(Ge2Rh3)2","formula_anonymous":"AB4C6","energy":-75.55710874,"energy_per_atom":-6.8688280672727275,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-75.55710874,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":6.28e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:36:57.421000Z","spacegroup":187},{"id":"mp-1078195","created_at":"2022-09-04T14:45:25.248835Z","structure_string":"Si2 I6\n1.0\n8.355747 -3.897090 0.000000\n8.355747 3.897090 0.000000\n6.538158 0.000000 6.500639\nSi I\n2 6\ndirect\n0.950911 0.950911 0.950911 Si\n0.049089 0.049089 0.049089 Si\n0.222432 0.911784 0.622810 I\n0.622810 0.222432 0.911784 I\n0.911784 0.622810 0.222432 I\n0.777568 0.088216 0.377190 I\n0.377190 0.777568 0.088216 I\n0.088216 0.377190 0.777568 I\n","nsites":8,"nelements":2,"elements":["Si","I"],"chemical_system":"I-Si","density":3.206838288764309,"density_atomic":0.018896363080977904,"volume":423.3618906303314,"volume_molar":31.86931122244476,"formula_full":"Si2 I6","formula_reduced":"SiI3","formula_anonymous":"AB3","energy":-25.24867249,"energy_per_atom":-3.15608406125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-22.97467249,"band_gap":2.9566,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.000706,"is_theoretical":false,"updated_at":"2021-11-28T01:36:57.765000Z","spacegroup":148},{"id":"mp-759145","created_at":"2022-09-04T14:45:25.236292Z","structure_string":"Li12 Co12 Si12 O48\n1.0\n8.025713 0.000000 0.000000\n0.000000 8.653149 0.000000\n0.000000 8.496264 15.113718\nLi Co Si O\n12 12 12 48\ndirect\n0.993275 0.264486 0.940096 Li\n0.008588 0.638541 0.586493 Li\n0.848904 0.004140 0.245822 Li\n0.348904 0.995860 0.254178 Li\n0.508588 0.361459 0.913507 Li\n0.493275 0.735514 0.559904 Li\n0.506725 0.264486 0.440096 Li\n0.491412 0.638541 0.086493 Li\n0.651096 0.004140 0.745822 Li\n0.151096 0.995860 0.754178 Li\n0.991412 0.361459 0.413507 Li\n0.006725 0.735514 0.059904 Li\n0.660442 0.646329 0.404253 Co\n0.832512 0.310983 0.769124 Co\n0.662524 0.029945 0.076154 Co\n0.162524 0.970055 0.423846 Co\n0.332512 0.689017 0.730876 Co\n0.160442 0.353671 0.095747 Co\n0.839558 0.646329 0.904253 Co\n0.667488 0.310983 0.269124 Co\n0.837476 0.029945 0.576154 Co\n0.337476 0.970055 0.923846 Co\n0.167488 0.689017 0.230876 Co\n0.339558 0.353671 0.595747 Co\n0.265090 0.635518 0.409411 Si\n0.219465 0.308363 0.774976 Si\n0.271051 0.041786 0.072580 Si\n0.771051 0.958214 0.427420 Si\n0.719465 0.691637 0.725024 Si\n0.765090 0.364482 0.090589 Si\n0.234910 0.635518 0.909411 Si\n0.280535 0.308363 0.274976 Si\n0.228949 0.041786 0.572580 Si\n0.728949 0.958214 0.927420 Si\n0.780535 0.691637 0.225024 Si\n0.734910 0.364482 0.590589 Si\n0.550769 0.431849 0.604680 O\n0.869281 0.417583 0.645822 O\n0.784852 0.075810 0.974806 O\n0.038663 0.253660 0.826511 O\n0.358984 0.217751 0.855079 O\n0.757492 0.776014 0.291512 O\n0.215023 0.544563 0.514937 O\n0.276574 0.907872 0.180442 O\n0.454690 0.136432 0.037416 O\n0.229774 0.523487 0.710918 O\n0.262275 0.852780 0.368924 O\n0.135293 0.201805 0.046607 O\n0.635293 0.798195 0.453393 O\n0.762275 0.147220 0.131076 O\n0.729774 0.476513 0.789082 O\n0.954690 0.863568 0.462584 O\n0.776574 0.092128 0.319558 O\n0.715023 0.455437 0.985063 O\n0.858984 0.782249 0.644921 O\n0.257492 0.223986 0.208488 O\n0.538663 0.746340 0.673489 O\n0.284852 0.924190 0.525194 O\n0.369281 0.582417 0.854178 O\n0.050769 0.568151 0.895320 O\n0.949231 0.431849 0.104680 O\n0.630719 0.417583 0.145822 O\n0.715148 0.075810 0.474806 O\n0.461337 0.253660 0.326511 O\n0.742508 0.776014 0.791512 O\n0.141016 0.217751 0.355079 O\n0.284977 0.544563 0.014937 O\n0.223426 0.907872 0.680442 O\n0.045310 0.136432 0.537416 O\n0.270226 0.523487 0.210918 O\n0.237725 0.852780 0.868924 O\n0.364707 0.201805 0.546607 O\n0.864707 0.798195 0.953393 O\n0.737725 0.147220 0.631076 O\n0.770226 0.476513 0.289082 O\n0.545310 0.863568 0.962584 O\n0.723426 0.092128 0.819558 O\n0.784977 0.455437 0.485063 O\n0.242508 0.223986 0.708488 O\n0.641016 0.782249 0.144921 O\n0.961337 0.746340 0.173489 O\n0.215148 0.924190 0.025194 O\n0.130719 0.582417 0.354178 O\n0.449231 0.568151 0.395320 O\n","nsites":84,"nelements":4,"elements":["Li","Co","Si","O"],"chemical_system":"Co-Li-O-Si","density":2.998754477980978,"density_atomic":0.08002951116708971,"volume":1049.6128087627637,"volume_molar":7.524900092700387,"formula_full":"Li12 Co12 Si12 O48","formula_reduced":"LiCoSiO4","formula_anonymous":"ABCD4","energy":-604.96467548,"energy_per_atom":-7.201960422380952,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-552.33267548,"band_gap":1.4868,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":48.1235755,"is_theoretical":true,"updated_at":"2021-11-28T01:36:57.896000Z","spacegroup":14},{"id":"mp-1194856","created_at":"2022-09-04T14:45:25.261395Z","structure_string":"P12 H84 C36 S8 O24 F24\n1.0\n13.750272 0.000000 0.000000\n0.000000 11.945931 0.000000\n-9.003596 0.000000 13.806765\nP H C S O F\n12 84 36 8 24 24\ndirect\n0.752373 0.035344 0.117777 P\n0.752373 0.464656 0.617777 P\n0.247627 0.964656 0.882223 P\n0.247627 0.535344 0.382223 P\n0.677788 0.135387 0.186994 P\n0.677788 0.364613 0.686994 P\n0.322212 0.864613 0.813006 P\n0.322212 0.635387 0.313006 P\n0.861128 0.144783 0.086375 P\n0.861128 0.355217 0.586375 P\n0.138872 0.855217 0.913625 P\n0.138872 0.644783 0.413625 P\n0.822938 0.898424 0.243358 H\n0.822938 0.601576 0.743358 H\n0.177062 0.101576 0.756642 H\n0.177062 0.398424 0.256642 H\n0.928575 0.010255 0.286800 H\n0.928575 0.489745 0.786800 H\n0.071425 0.989745 0.713200 H\n0.071425 0.510255 0.213200 H\n0.914205 0.910098 0.199071 H\n0.914205 0.589902 0.699071 H\n0.085795 0.089902 0.800929 H\n0.085795 0.410098 0.300929 H\n0.718690 0.987882 0.300910 H\n0.718690 0.512118 0.800910 H\n0.281310 0.012118 0.699090 H\n0.281310 0.487882 0.199090 H\n0.680793 0.118440 0.330193 H\n0.680793 0.381560 0.830193 H\n0.319207 0.881560 0.669807 H\n0.319207 0.618440 0.169807 H\n0.824665 0.099312 0.355024 H\n0.824665 0.400688 0.855024 H\n0.175335 0.900688 0.644976 H\n0.175335 0.599312 0.144976 H\n0.489393 0.143292 0.040544 H\n0.489393 0.356708 0.540544 H\n0.510607 0.856708 0.959456 H\n0.510607 0.643292 0.459456 H\n0.485630 0.150411 0.147858 H\n0.485630 0.349589 0.647858 H\n0.514370 0.849589 0.852142 H\n0.514370 0.650411 0.352142 H\n0.509593 0.017655 0.108966 H\n0.509593 0.482345 0.608966 H\n0.490407 0.982345 0.891034 H\n0.490407 0.517655 0.391034 H\n0.660799 0.319942 0.124041 H\n0.660799 0.180058 0.624041 H\n0.339201 0.680058 0.875959 H\n0.339201 0.819942 0.375959 H\n0.788312 0.305338 0.246026 H\n0.788312 0.194662 0.746026 H\n0.211688 0.694662 0.753974 H\n0.211688 0.805338 0.253974 H\n0.645297 0.316179 0.225134 H\n0.645297 0.183821 0.725134 H\n0.354703 0.683821 0.774866 H\n0.354703 0.816179 0.274866 H\n0.811750 0.021355 0.954508 H\n0.811750 0.478645 0.454508 H\n0.188250 0.978645 0.045492 H\n0.188250 0.521355 0.545492 H\n0.863849 0.155755 0.945145 H\n0.863849 0.344245 0.445145 H\n0.136151 0.844245 0.054855 H\n0.136151 0.655755 0.554855 H\n0.717358 0.142616 0.916038 H\n0.717358 0.357384 0.416038 H\n0.282642 0.857384 0.083962 H\n0.282642 0.642616 0.583962 H\n0.891547 0.315955 0.172218 H\n0.891547 0.184045 0.672218 H\n0.108453 0.684045 0.827782 H\n0.108453 0.815955 0.327782 H\n0.765970 0.322683 0.048788 H\n0.765970 0.177317 0.548788 H\n0.234030 0.677317 0.951212 H\n0.234030 0.822683 0.451212 H\n0.910619 0.330267 0.073138 H\n0.910619 0.169733 0.573138 H\n0.089381 0.669733 0.926862 H\n0.089381 0.830267 0.426862 H\n0.018321 0.012411 0.151422 H\n0.018321 0.487589 0.651422 H\n0.981679 0.987589 0.848578 H\n0.981679 0.512411 0.348578 H\n0.048604 0.127244 0.234194 H\n0.048604 0.372756 0.734194 H\n0.951396 0.872756 0.765806 H\n0.951396 0.627244 0.265806 H\n0.055508 0.147737 0.129353 H\n0.055508 0.352263 0.629353 H\n0.944492 0.852263 0.870647 H\n0.944492 0.647737 0.370647 H\n0.867853 0.958411 0.224376 C\n0.867853 0.541589 0.724376 C\n0.132147 0.041589 0.775624 C\n0.132147 0.458411 0.275624 C\n0.732461 0.078765 0.305581 C\n0.732461 0.421235 0.805581 C\n0.267539 0.921235 0.694419 C\n0.267539 0.578765 0.194419 C\n0.524558 0.108234 0.112910 C\n0.524558 0.391766 0.612910 C\n0.475442 0.891766 0.887090 C\n0.475442 0.608234 0.387090 C\n0.696187 0.285099 0.196445 C\n0.696187 0.214901 0.696445 C\n0.303813 0.714901 0.803555 C\n0.303813 0.785099 0.303555 C\n0.806887 0.112119 0.962249 C\n0.806887 0.387881 0.462249 C\n0.193113 0.887881 0.037751 C\n0.193113 0.612119 0.537751 C\n0.855928 0.294301 0.096464 C\n0.855928 0.205699 0.596464 C\n0.144072 0.705699 0.903536 C\n0.144072 0.794301 0.403536 C\n0.011301 0.102835 0.158654 C\n0.011301 0.397165 0.658654 C\n0.988699 0.897165 0.841346 C\n0.988699 0.602835 0.341346 C\n0.795733 0.674608 0.019078 C\n0.795733 0.825392 0.519078 C\n0.204267 0.325392 0.980922 C\n0.204267 0.174608 0.480922 C\n0.430183 0.389211 0.840344 C\n0.430183 0.110789 0.340344 C\n0.569817 0.610789 0.159656 C\n0.569817 0.889211 0.659656 C\n0.939188 0.736308 0.055660 S\n0.939188 0.763692 0.555660 S\n0.060812 0.263692 0.944340 S\n0.060812 0.236308 0.444340 S\n0.483962 0.240967 0.857722 S\n0.483962 0.259033 0.357722 S\n0.516038 0.759033 0.142278 S\n0.516038 0.740967 0.642278 S\n0.912763 0.855214 0.032263 O\n0.912763 0.644786 0.532263 O\n0.087237 0.144786 0.967737 O\n0.087237 0.355214 0.467737 O\n0.971839 0.675938 0.997040 O\n0.971839 0.824062 0.497040 O\n0.028161 0.324062 0.002960 O\n0.028161 0.175938 0.502960 O\n0.012097 0.713063 0.159915 O\n0.012097 0.786937 0.659915 O\n0.987903 0.286937 0.840085 O\n0.987903 0.213063 0.340085 O\n0.523602 0.232759 0.791747 O\n0.523602 0.267241 0.291747 O\n0.476398 0.767241 0.208253 O\n0.476398 0.732759 0.708253 O\n0.383062 0.172929 0.832610 O\n0.383062 0.327071 0.332610 O\n0.616938 0.827071 0.167390 O\n0.616938 0.672929 0.667390 O\n0.577758 0.237889 0.960653 O\n0.577758 0.262111 0.460653 O\n0.422242 0.762111 0.039347 O\n0.422242 0.737889 0.539347 O\n0.806856 0.563596 0.042069 F\n0.806856 0.936404 0.542069 F\n0.193144 0.436404 0.957931 F\n0.193144 0.063596 0.457931 F\n0.753080 0.727194 0.066404 F\n0.753080 0.772806 0.566404 F\n0.246920 0.272806 0.933596 F\n0.246920 0.227194 0.433596 F\n0.716920 0.684457 0.922638 F\n0.716920 0.815543 0.422638 F\n0.283080 0.315543 0.077362 F\n0.283080 0.184457 0.577362 F\n0.397012 0.416002 0.901781 F\n0.397012 0.083998 0.401781 F\n0.602988 0.583998 0.098219 F\n0.602988 0.916002 0.598219 F\n0.515079 0.462390 0.856621 F\n0.515079 0.037610 0.356621 F\n0.484921 0.537610 0.143379 F\n0.484921 0.962390 0.643379 F\n0.337709 0.406085 0.748131 F\n0.337709 0.093915 0.248131 F\n0.662291 0.593915 0.251869 F\n0.662291 0.906085 0.751869 F\n","nsites":188,"nelements":6,"elements":["P","H","C","S","O","F"],"chemical_system":"C-F-H-O-P-S","density":1.4535539044296524,"density_atomic":0.08289620046481308,"volume":2267.8964650472767,"volume_molar":7.264676458309107,"formula_full":"P12 H84 C36 S8 O24 F24","formula_reduced":"P3H21C9S2(OF)6","formula_anonymous":"A2B3C6D6E9F21","energy":-1027.07162194,"energy_per_atom":-5.463146925212767,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-999.49562194,"band_gap":3.9067,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0939435,"is_theoretical":false,"updated_at":"2021-11-28T01:37:06.147000Z","spacegroup":14},{"id":"mp-726642","created_at":"2022-09-04T14:45:25.272025Z","structure_string":"Cd4 C4 N12 Cl8 O4\n1.0\n7.030841 0.000000 0.000000\n0.000000 9.344638 0.000000\n0.000000 0.000000 12.425902\nCd C N Cl O\n4 4 12 8 4\ndirect\n0.051289 0.295516 0.041542 Cd\n0.948711 0.704484 0.541542 Cd\n0.448711 0.795516 0.541542 Cd\n0.551289 0.204484 0.041542 Cd\n0.064157 0.707920 0.130719 C\n0.935843 0.292080 0.630719 C\n0.435843 0.207920 0.630719 C\n0.564157 0.792080 0.130719 C\n0.879641 0.656317 0.893611 N\n0.120359 0.343683 0.393611 N\n0.620359 0.156317 0.393611 N\n0.379641 0.843683 0.893611 N\n0.896438 0.537984 0.898894 N\n0.103562 0.462016 0.398894 N\n0.603562 0.037984 0.398894 N\n0.396438 0.962016 0.898894 N\n0.039725 0.836216 0.115776 N\n0.960275 0.163784 0.615776 N\n0.460275 0.336216 0.615776 N\n0.539725 0.663784 0.115776 N\n0.778199 0.340237 0.170054 Cl\n0.221801 0.659763 0.670054 Cl\n0.721801 0.840237 0.670054 Cl\n0.278199 0.159763 0.170054 Cl\n0.831305 0.137746 0.925324 Cl\n0.168695 0.862254 0.425324 Cl\n0.668695 0.637746 0.425324 Cl\n0.331305 0.362254 0.925324 Cl\n0.084963 0.582207 0.146179 O\n0.915037 0.417793 0.646179 O\n0.415037 0.082207 0.646179 O\n0.584963 0.917793 0.146179 O\n","nsites":32,"nelements":5,"elements":["Cd","C","N","Cl","O"],"chemical_system":"C-Cd-Cl-N-O","density":2.0612350315510954,"density_atomic":0.03919695186284568,"volume":816.3900119573435,"volume_molar":15.363798647078768,"formula_full":"Cd4 C4 N12 Cl8 O4","formula_reduced":"CdCN3Cl2O","formula_anonymous":"ABCD2E3","energy":-194.74763321,"energy_per_atom":-6.0858635378125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-182.75563321,"band_gap":0.0773999999999999,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":3.9996793,"is_theoretical":false,"updated_at":"2021-11-28T01:37:07.421000Z","spacegroup":33},{"id":"mp-1201781","created_at":"2022-09-04T14:45:25.271972Z","structure_string":"Zn18 S18\n1.0\n-1.936990 -3.354965 0.000000\n1.936990 -3.354965 0.000000\n0.000000 -2.236643 56.327089\nZn S\n18 18\ndirect\n0.999994 0.999994 0.000017 Zn\n0.944441 0.944441 0.166676 Zn\n0.888882 0.888882 0.333354 Zn\n0.833330 0.833330 0.500009 Zn\n0.777779 0.777779 0.666662 Zn\n0.722214 0.722214 0.833357 Zn\n0.648151 0.648151 0.055547 Zn\n0.592588 0.592588 0.222237 Zn\n0.537030 0.537030 0.388909 Zn\n0.462964 0.462964 0.611109 Zn\n0.407404 0.407404 0.777788 Zn\n0.351849 0.351849 0.944453 Zn\n0.296300 0.296300 0.111100 Zn\n0.240737 0.240737 0.277790 Zn\n0.185185 0.185185 0.444445 Zn\n0.148143 0.148143 0.555570 Zn\n0.092589 0.092589 0.722232 Zn\n0.037034 0.037034 0.888898 Zn\n0.986118 0.986118 0.041646 S\n0.930562 0.930562 0.208315 S\n0.875014 0.875014 0.374959 S\n0.819440 0.819440 0.541679 S\n0.763898 0.763898 0.708306 S\n0.708350 0.708350 0.874950 S\n0.634270 0.634270 0.097191 S\n0.578712 0.578712 0.263864 S\n0.523167 0.523167 0.430500 S\n0.449081 0.449081 0.652757 S\n0.393533 0.393533 0.819400 S\n0.337961 0.337961 0.986117 S\n0.282418 0.282418 0.152746 S\n0.226862 0.226862 0.319413 S\n0.171330 0.171330 0.486011 S\n0.134266 0.134266 0.597202 S\n0.078714 0.078714 0.763857 S\n0.023179 0.023179 0.930463 S\n","nsites":36,"nelements":2,"elements":["Zn","S"],"chemical_system":"S-Zn","density":3.979675995253303,"density_atomic":0.049174485567209054,"volume":732.0869671487895,"volume_molar":12.246474346476408,"formula_full":"Zn18 S18","formula_reduced":"ZnS","formula_anonymous":"AB","energy":-134.97525498,"energy_per_atom":-3.749312638333333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-125.92125498,"band_gap":1.9874,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":3.3e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:36:55.817000Z","spacegroup":160},{"id":"mp-1219586","created_at":"2022-09-04T14:45:25.284772Z","structure_string":"Sm9 Ni24 Sn49\n1.0\n5.964574 8.417273 0.000000\n-5.964574 8.417273 0.000000\n0.000000 0.045813 17.005679\nSm Ni Sn\n9 24 49\ndirect\n0.750482 0.249725 0.750408 Sm\n0.249518 0.750275 0.249592 Sm\n0.000000 0.500000 0.000000 Sm\n0.500000 0.000000 0.500000 Sm\n0.500000 0.000000 0.000000 Sm\n0.000000 0.500000 0.500000 Sm\n0.249725 0.750482 0.750408 Sm\n0.750275 0.249518 0.249592 Sm\n0.000000 0.000000 0.000000 Sm\n0.742603 0.097222 0.579726 Ni\n0.242833 0.598457 0.079106 Ni\n0.757167 0.401543 0.920894 Ni\n0.257397 0.902778 0.420274 Ni\n0.097222 0.742603 0.579726 Ni\n0.598457 0.242833 0.079106 Ni\n0.401542 0.757167 0.920894 Ni\n0.902778 0.257397 0.420274 Ni\n0.680124 0.998188 0.839296 Ni\n0.179219 0.499478 0.338751 Ni\n0.820781 0.500522 0.661249 Ni\n0.319876 0.001812 0.160704 Ni\n0.500522 0.820781 0.661249 Ni\n0.001812 0.319876 0.160704 Ni\n0.998188 0.680124 0.839296 Ni\n0.499478 0.179219 0.338751 Ni\n0.239922 0.239922 0.919209 Ni\n0.740743 0.740743 0.419355 Ni\n0.259257 0.259257 0.580645 Ni\n0.760078 0.760078 0.080791 Ni\n0.418649 0.418649 0.740848 Ni\n0.918402 0.918402 0.239632 Ni\n0.081598 0.081598 0.760368 Ni\n0.581351 0.581351 0.259152 Ni\n0.504186 0.250521 0.623015 Sn\n0.003855 0.740916 0.127819 Sn\n0.996145 0.259084 0.872181 Sn\n0.495814 0.749479 0.376985 Sn\n0.250521 0.504186 0.623015 Sn\n0.740916 0.003855 0.127819 Sn\n0.259084 0.996145 0.872181 Sn\n0.749479 0.495814 0.376985 Sn\n0.681190 0.187989 0.935092 Sn\n0.190226 0.683019 0.436420 Sn\n0.809774 0.316981 0.563580 Sn\n0.318810 0.812011 0.064908 Sn\n0.316981 0.809774 0.563580 Sn\n0.812011 0.318810 0.064908 Sn\n0.187989 0.681190 0.935092 Sn\n0.683019 0.190226 0.436420 Sn\n0.685372 0.685372 0.558861 Sn\n0.192857 0.192857 0.061366 Sn\n0.807143 0.807143 0.938634 Sn\n0.314628 0.314628 0.441139 Sn\n0.559549 0.559549 0.686840 Sn\n0.061508 0.061508 0.192508 Sn\n0.938492 0.938492 0.807492 Sn\n0.440451 0.440451 0.313160 Sn\n0.812247 0.555347 0.815502 Sn\n0.312579 0.056495 0.316072 Sn\n0.687421 0.943505 0.683928 Sn\n0.187753 0.444653 0.184498 Sn\n0.555347 0.812247 0.815502 Sn\n0.056495 0.312579 0.316072 Sn\n0.943505 0.687421 0.683928 Sn\n0.444653 0.187753 0.184498 Sn\n0.054620 0.317427 0.685692 Sn\n0.554201 0.818214 0.186876 Sn\n0.445799 0.181786 0.813124 Sn\n0.945380 0.682573 0.314308 Sn\n0.181786 0.445799 0.813124 Sn\n0.682573 0.945380 0.314308 Sn\n0.317427 0.054620 0.685692 Sn\n0.818214 0.554201 0.186876 Sn\n0.130031 0.130031 0.502095 Sn\n0.629002 0.629002 0.002556 Sn\n0.370998 0.370998 0.997444 Sn\n0.869969 0.869969 0.497905 Sn\n0.001787 0.001787 0.630651 Sn\n0.501514 0.501514 0.130776 Sn\n0.498486 0.498486 0.869224 Sn\n0.998213 0.998213 0.369349 Sn\n0.500000 0.500000 0.500000 Sn\n","nsites":82,"nelements":3,"elements":["Sm","Ni","Sn"],"chemical_system":"Ni-Sm-Sn","density":8.342463661194008,"density_atomic":0.04802186644562861,"volume":1707.5554548226935,"volume_molar":12.540413785912293,"formula_full":"Sm9 Ni24 Sn49","formula_reduced":"Sm9Ni24Sn49","formula_anonymous":"A9B24C49","energy":-405.65075966000006,"energy_per_atom":-4.946960483658537,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-405.65075966000006,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0541345,"is_theoretical":true,"updated_at":"2021-11-28T01:37:05.004000Z","spacegroup":12},{"id":"mp-19885","created_at":"2022-09-04T14:45:25.304218Z","structure_string":"In2 Ga2 S6\n1.0\n1.903510 -9.901057 0.000000\n1.903510 9.901057 0.000000\n0.000000 0.000000 6.233365\nIn Ga S\n2 2 6\ndirect\n0.667465 0.332535 0.497944 In\n0.332535 0.667465 0.997944 In\n0.115535 0.884465 0.942548 Ga\n0.884465 0.115535 0.442548 Ga\n0.104822 0.895178 0.303438 S\n0.895178 0.104822 0.803438 S\n0.433323 0.566677 0.291746 S\n0.566677 0.433323 0.791746 S\n0.219311 0.780689 0.758424 S\n0.780689 0.219311 0.258424 S\n","nsites":10,"nelements":3,"elements":["In","Ga","S"],"chemical_system":"Ga-In-S","density":3.968148565783092,"density_atomic":0.04256089213352778,"volume":234.95748088706998,"volume_molar":14.14947022516945,"formula_full":"In2 Ga2 S6","formula_reduced":"InGaS3","formula_anonymous":"ABC3","energy":-45.43096339,"energy_per_atom":-4.543096339,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-42.41296339,"band_gap":1.6761,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":5.64e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:36:55.646000Z","spacegroup":36},{"id":"mp-752923","created_at":"2022-09-04T14:45:25.340391Z","structure_string":"V4 O2 F10\n1.0\n-5.253070 -0.000003 0.000015\n0.000016 6.230289 -4.368601\n0.000010 -3.301571 -4.290012\nV O F\n4 2 10\ndirect\n0.482423 0.494673 0.475940 V\n0.517577 0.994674 0.475951 V\n0.000429 0.500312 0.000482 V\n0.999574 0.000307 0.000456 V\n0.700280 0.963149 0.222227 O\n0.299715 0.463156 0.222226 O\n0.902904 0.250754 0.000908 F\n0.797368 0.549564 0.300075 F\n0.793790 0.948464 0.707510 F\n0.699201 0.542982 0.782743 F\n0.595162 0.250101 0.510133 F\n0.404839 0.750104 0.510134 F\n0.300797 0.042985 0.782731 F\n0.202635 0.049570 0.300063 F\n0.206210 0.448459 0.707505 F\n0.097095 0.750746 0.000918 F\n","nsites":16,"nelements":3,"elements":["V","O","F"],"chemical_system":"F-O-V","density":3.270440311899887,"density_atomic":0.07401566531976529,"volume":216.1704543339061,"volume_molar":8.136305650949591,"formula_full":"V4 O2 F10","formula_reduced":"V2OF5","formula_anonymous":"AB2C5","energy":-114.0088805,"energy_per_atom":-7.12555503125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-101.2148805,"band_gap":1.509,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":5.9995893,"is_theoretical":true,"updated_at":"2021-11-28T01:36:59.578000Z","spacegroup":7},{"id":"mp-1193754","created_at":"2022-09-04T14:45:25.265725Z","structure_string":"U8 Ti1 S17\n1.0\n4.185656 6.577520 0.000000\n-4.185656 6.577520 0.000000\n0.000000 1.960439 10.181962\nU Ti S\n8 1 17\ndirect\n0.817178 0.300698 0.298857 U\n0.300698 0.817178 0.298857 U\n0.182822 0.699302 0.701143 U\n0.699302 0.182822 0.701143 U\n0.204198 0.204198 0.541824 U\n0.795802 0.795802 0.458176 U\n0.683792 0.683792 0.983248 U\n0.316208 0.316208 0.016752 U\n0.000000 0.000000 0.000000 Ti\n0.821131 0.432234 0.535328 S\n0.432234 0.821131 0.535328 S\n0.178869 0.567766 0.464672 S\n0.567766 0.178869 0.464672 S\n0.938470 0.325236 0.030308 S\n0.325236 0.938470 0.030308 S\n0.061530 0.674764 0.969692 S\n0.674764 0.061530 0.969692 S\n0.211405 0.211405 0.277465 S\n0.788595 0.788595 0.722535 S\n0.061809 0.061809 0.769599 S\n0.938191 0.938191 0.230401 S\n0.302330 0.302330 0.754535 S\n0.697670 0.697670 0.245465 S\n0.521684 0.521684 0.831110 S\n0.478316 0.478316 0.168890 S\n0.000000 0.000000 0.500000 S\n","nsites":26,"nelements":3,"elements":["U","Ti","S"],"chemical_system":"S-Ti-U","density":7.396322111623889,"density_atomic":0.04637524001751256,"volume":560.6439986117956,"volume_molar":12.985681061113375,"formula_full":"U8 Ti1 S17","formula_reduced":"U8TiS17","formula_anonymous":"AB8C17","energy":-214.50252361,"energy_per_atom":-8.250097061923077,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-205.95152361,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":18.0016468,"is_theoretical":false,"updated_at":"2021-11-28T01:37:00.597000Z","spacegroup":12},{"id":"mp-655353","created_at":"2022-09-04T14:45:25.271685Z","structure_string":"Ru2 C8 O8\n1.0\n-2.962237 3.594613 7.215740\n2.962237 -3.594613 7.215740\n2.962237 3.594613 -7.215740\nRu C O\n2 8 8\ndirect\n0.000000 0.000000 0.000000 Ru\n0.000000 0.500000 0.500000 Ru\n0.989107 0.376826 0.612280 C\n0.697484 0.443780 0.253704 C\n0.190075 0.943780 0.246296 C\n0.302516 0.556220 0.746296 C\n0.809925 0.056220 0.753704 C\n0.764546 0.876826 0.887720 C\n0.010893 0.623174 0.387720 C\n0.235454 0.123174 0.112280 C\n0.016799 0.696200 0.320600 O\n0.482661 0.589830 0.892831 O\n0.696999 0.089830 0.607169 O\n0.517339 0.410170 0.107169 O\n0.375600 0.196200 0.179400 O\n0.303001 0.910170 0.392831 O\n0.624400 0.803800 0.820600 O\n0.983201 0.303800 0.679400 O\n","nsites":18,"nelements":3,"elements":["Ru","C","O"],"chemical_system":"C-O-Ru","density":2.3028779796492076,"density_atomic":0.05856790572496727,"volume":307.33555822411233,"volume_molar":10.282322178771,"formula_full":"Ru2 C8 O8","formula_reduced":"Ru(CO)4","formula_anonymous":"AB4C4","energy":-149.23398017,"energy_per_atom":-8.290776676111111,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-143.73798017,"band_gap":2.1901,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0029341,"is_theoretical":false,"updated_at":"2021-11-28T01:36:58.190000Z","spacegroup":72}]}