{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-formation_energy_per_atom&page=69","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-formation_energy_per_atom&page=67","results":[{"id":"mp-1186274","created_at":"2022-09-04T14:47:13.846995Z","structure_string":"Nd3 Mg1\n1.0\n5.046084 0.000000 0.000000\n0.000000 5.046084 0.000000\n0.000000 0.000000 5.046084\nNd Mg\n3 1\ndirect\n0.500000 0.500000 0.000000 Nd\n0.500000 0.000000 0.500000 Nd\n0.000000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Mg\n","nsites":4,"nelements":2,"elements":["Nd","Mg"],"chemical_system":"Mg-Nd","density":5.9065152427183625,"density_atomic":0.031131250357221047,"volume":128.4882538960463,"volume_molar":19.344358774215234,"formula_full":"Nd3 Mg1","formula_reduced":"Nd3Mg","formula_anonymous":"AB3","energy":-15.89790879,"energy_per_atom":-3.9744771975,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-15.89790879,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0471768,"is_theoretical":true,"updated_at":"2021-11-28T01:38:01.613000Z","spacegroup":221},{"id":"mp-759540","created_at":"2022-09-04T14:47:13.852152Z","structure_string":"Li8 Mn16 P16 O60\n1.0\n7.240493 5.338342 0.000000\n-7.240493 5.338342 0.000000\n0.000000 3.595246 18.208277\nLi Mn P O\n8 16 16 60\ndirect\n0.488412 0.975080 0.757566 Li\n0.314817 0.468013 0.943517 Li\n0.531987 0.685183 0.556483 Li\n0.975080 0.488412 0.257566 Li\n0.024920 0.511588 0.742434 Li\n0.468013 0.314817 0.443517 Li\n0.685183 0.531987 0.056483 Li\n0.511588 0.024920 0.242434 Li\n0.952703 0.849232 0.569328 Mn\n0.905864 0.279966 0.937369 Mn\n0.000000 0.500000 0.500000 Mn\n0.849232 0.952703 0.069328 Mn\n0.823494 0.176506 0.750000 Mn\n0.522340 0.477660 0.750000 Mn\n0.051021 0.948979 0.750000 Mn\n0.279966 0.905864 0.437369 Mn\n0.720034 0.094136 0.562631 Mn\n0.477660 0.522340 0.250000 Mn\n0.176506 0.823494 0.250000 Mn\n0.948979 0.051021 0.250000 Mn\n0.150768 0.047297 0.930672 Mn\n0.094136 0.720034 0.062631 Mn\n0.047297 0.150768 0.430672 Mn\n0.500000 0.000000 0.000000 Mn\n0.772118 0.890747 0.900716 P\n0.977203 0.686436 0.899803 P\n0.699389 0.843196 0.679814 P\n0.890748 0.772118 0.400716 P\n0.686436 0.977203 0.399803 P\n0.780106 0.453044 0.625924 P\n0.843196 0.699389 0.179814 P\n0.546956 0.219894 0.874076 P\n0.453044 0.780106 0.125924 P\n0.156804 0.300611 0.820186 P\n0.219894 0.546956 0.374076 P\n0.313564 0.022797 0.600197 P\n0.109253 0.227882 0.599284 P\n0.300611 0.156804 0.320186 P\n0.022797 0.313564 0.100197 P\n0.227882 0.109252 0.099284 P\n0.831354 0.957970 0.819289 O\n0.867731 0.834213 0.685503 O\n0.807457 0.722543 0.915537 O\n0.597729 0.853842 0.926604 O\n0.933036 0.516058 0.933034 O\n0.957970 0.831354 0.319289 O\n0.682282 0.830740 0.596142 O\n0.904118 0.608173 0.582886 O\n0.989067 0.314489 0.812926 O\n0.834213 0.867731 0.185503 O\n0.567646 0.722280 0.734696 O\n0.722543 0.807457 0.415537 O\n0.853842 0.597729 0.426604 O\n0.516058 0.933036 0.433034 O\n0.840275 0.409276 0.697920 O\n0.272436 0.960589 0.683042 O\n0.879133 0.999504 0.948297 O\n0.088943 0.792712 0.944623 O\n0.667014 0.215390 0.928389 O\n0.830740 0.682282 0.096142 O\n0.530216 0.386036 0.857924 O\n0.608173 0.904118 0.082886 O\n0.613964 0.469784 0.642076 O\n0.784610 0.332986 0.571611 O\n0.207288 0.911057 0.555377 O\n0.000496 0.120867 0.551703 O\n0.314489 0.989067 0.312926 O\n0.722280 0.567646 0.234696 O\n0.039411 0.727564 0.816958 O\n0.590724 0.159725 0.802080 O\n0.409276 0.840275 0.197920 O\n0.960589 0.272436 0.183042 O\n0.277720 0.432354 0.765304 O\n0.685511 0.010933 0.687074 O\n0.999504 0.879133 0.448297 O\n0.792712 0.088943 0.444623 O\n0.215390 0.667014 0.428389 O\n0.386036 0.530216 0.357924 O\n0.391827 0.095882 0.917114 O\n0.469784 0.613964 0.142076 O\n0.169260 0.317718 0.903858 O\n0.332986 0.784610 0.071611 O\n0.911057 0.207288 0.055377 O\n0.120867 0.000496 0.051703 O\n0.727564 0.039411 0.316958 O\n0.159725 0.590724 0.302080 O\n0.483942 0.066964 0.566966 O\n0.146158 0.402271 0.573396 O\n0.277457 0.192543 0.584463 O\n0.432354 0.277720 0.265304 O\n0.165787 0.132269 0.814497 O\n0.010933 0.685511 0.187074 O\n0.095882 0.391827 0.417114 O\n0.317718 0.169260 0.403858 O\n0.042030 0.168646 0.680711 O\n0.066964 0.483942 0.066966 O\n0.402271 0.146158 0.073396 O\n0.192543 0.277457 0.084463 O\n0.132269 0.165787 0.314497 O\n0.168646 0.042030 0.180711 O\n","nsites":100,"nelements":4,"elements":["Li","Mn","P","O"],"chemical_system":"Li-Mn-O-P","density":2.8196053263509793,"density_atomic":0.07104387170972595,"volume":1407.580943907227,"volume_molar":8.476650575302985,"formula_full":"Li8 Mn16 P16 O60","formula_reduced":"Li2Mn4P4O15","formula_anonymous":"A2B4C4D15","energy":-799.34240308,"energy_per_atom":-7.993424030800001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-731.43440308,"band_gap":3.0924000000000005,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":60.0000003,"is_theoretical":true,"updated_at":"2021-11-28T01:38:01.847000Z","spacegroup":15},{"id":"mp-849059","created_at":"2022-09-04T14:47:13.863841Z","structure_string":"Ni2 S4\n1.0\n3.529162 0.000000 0.000000\n0.000000 4.586230 0.000000\n0.000000 0.000000 5.609042\nNi S\n2 4\ndirect\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.316537 0.889250 S\n0.000000 0.183463 0.389250 S\n0.000000 0.816537 0.610750 S\n0.500000 0.683463 0.110750 S\n","nsites":6,"nelements":2,"elements":["Ni","S"],"chemical_system":"Ni-S","density":4.493079378846835,"density_atomic":0.0660899058517017,"volume":90.78542211065218,"volume_molar":9.112043181772728,"formula_full":"Ni2 S4","formula_reduced":"NiS2","formula_anonymous":"AB2","energy":-31.53147416,"energy_per_atom":-5.255245693333333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-29.51947416,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0242527,"is_theoretical":true,"updated_at":"2021-11-28T01:37:59.471000Z","spacegroup":58},{"id":"mp-541253","created_at":"2022-09-04T14:47:13.868449Z","structure_string":"K2 V8 O20\n1.0\n3.712587 0.000000 0.000000\n-1.856293 5.880218 0.000000\n0.000000 0.000000 19.307834\nK V O\n2 8 20\ndirect\n0.080274 0.160547 0.250000 K\n0.919726 0.839453 0.750000 K\n0.435296 0.870593 0.078838 V\n0.564704 0.129407 0.921162 V\n0.435296 0.870593 0.421162 V\n0.564704 0.129407 0.578838 V\n0.731198 0.462396 0.080262 V\n0.268802 0.537604 0.919738 V\n0.731198 0.462396 0.419738 V\n0.268802 0.537604 0.580262 V\n0.579422 0.158843 0.452186 O\n0.420578 0.841157 0.547814 O\n0.579422 0.158843 0.047814 O\n0.420578 0.841157 0.952186 O\n0.452484 0.904968 0.162823 O\n0.547516 0.095032 0.837177 O\n0.452484 0.904968 0.337177 O\n0.547516 0.095032 0.662823 O\n0.710636 0.421272 0.163809 O\n0.289364 0.578728 0.836191 O\n0.710636 0.421272 0.336191 O\n0.289364 0.578728 0.663809 O\n0.260376 0.520751 0.058362 O\n0.739624 0.479249 0.941638 O\n0.260376 0.520751 0.441638 O\n0.739624 0.479249 0.558362 O\n0.899096 0.798193 0.434417 O\n0.100904 0.201807 0.565583 O\n0.899096 0.798193 0.065583 O\n0.100904 0.201807 0.934417 O\n","nsites":30,"nelements":3,"elements":["K","V","O"],"chemical_system":"K-O-V","density":3.17415248166114,"density_atomic":0.0711733866903295,"volume":421.5058660975055,"volume_molar":8.461225522682968,"formula_full":"K2 V8 O20","formula_reduced":"KV4O10","formula_anonymous":"AB4C10","energy":-244.69369114,"energy_per_atom":-8.156456371333332,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-217.35369114,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.0123041,"is_theoretical":false,"updated_at":"2021-11-28T01:37:58.090000Z","spacegroup":63},{"id":"mp-27557","created_at":"2022-09-04T14:47:13.905397Z","structure_string":"Na32 Fe8 O28\n1.0\n11.123075 0.000000 0.000000\n0.000000 8.791261 0.000000\n0.000000 3.091735 9.731973\nNa Fe O\n32 8 28\ndirect\n0.749718 0.286016 0.430161 Na\n0.024256 0.880787 0.422982 Na\n0.475744 0.880787 0.922982 Na\n0.975744 0.119213 0.577018 Na\n0.759766 0.894361 0.032921 Na\n0.259766 0.105639 0.467079 Na\n0.240234 0.105639 0.967079 Na\n0.740234 0.894361 0.532921 Na\n0.552835 0.743159 0.211746 Na\n0.052835 0.256841 0.288254 Na\n0.447165 0.256841 0.788254 Na\n0.947165 0.743159 0.711746 Na\n0.504755 0.660976 0.516470 Na\n0.004755 0.339024 0.983530 Na\n0.495245 0.339024 0.483530 Na\n0.995245 0.660976 0.016470 Na\n0.731668 0.500152 0.627247 Na\n0.231668 0.499848 0.872753 Na\n0.268332 0.499848 0.372753 Na\n0.768332 0.500152 0.127247 Na\n0.038930 0.916414 0.143392 Na\n0.750282 0.286016 0.930161 Na\n0.524256 0.119213 0.077018 Na\n0.249718 0.713984 0.069839 Na\n0.972968 0.432201 0.644346 Na\n0.472968 0.567799 0.855654 Na\n0.027032 0.567799 0.355654 Na\n0.527032 0.432201 0.144346 Na\n0.461070 0.916414 0.643392 Na\n0.961070 0.083586 0.856608 Na\n0.538930 0.083586 0.356608 Na\n0.250282 0.713984 0.569839 Na\n0.716741 0.691418 0.846926 Fe\n0.216741 0.308582 0.653074 Fe\n0.283259 0.308582 0.153074 Fe\n0.783259 0.691418 0.346926 Fe\n0.703025 0.093567 0.726186 Fe\n0.203025 0.906433 0.773814 Fe\n0.296975 0.906433 0.273814 Fe\n0.796975 0.093567 0.226186 Fe\n0.110798 0.896045 0.620568 O\n0.610798 0.103955 0.879432 O\n0.889202 0.103955 0.379432 O\n0.389202 0.896045 0.120568 O\n0.115447 0.328497 0.496487 O\n0.615447 0.671503 0.003513 O\n0.884553 0.671503 0.503513 O\n0.384553 0.328497 0.996487 O\n0.610461 0.106162 0.566445 O\n0.110461 0.893838 0.933555 O\n0.389539 0.893838 0.433555 O\n0.889539 0.106162 0.066445 O\n0.824621 0.252155 0.683062 O\n0.324621 0.747845 0.816938 O\n0.175379 0.747845 0.316938 O\n0.675379 0.252155 0.183062 O\n0.618976 0.677181 0.699034 O\n0.118976 0.322819 0.800966 O\n0.381024 0.322819 0.300966 O\n0.881024 0.677181 0.199034 O\n0.348926 0.458257 0.605362 O\n0.848926 0.541743 0.894638 O\n0.651074 0.541743 0.394638 O\n0.151074 0.458257 0.105362 O\n0.301567 0.103028 0.715979 O\n0.801567 0.896972 0.784021 O\n0.698433 0.896972 0.284021 O\n0.198433 0.103028 0.215979 O\n","nsites":68,"nelements":3,"elements":["Na","Fe","O"],"chemical_system":"Fe-Na-O","density":2.8449231714314864,"density_atomic":0.07145489377535366,"volume":951.6493049977029,"volume_molar":8.427891277724026,"formula_full":"Na32 Fe8 O28","formula_reduced":"Na8Fe2O7","formula_anonymous":"A2B7C8","energy":-362.10964602,"energy_per_atom":-5.325141853235294,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-324.82564602,"band_gap":2.1091,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1e-07,"is_theoretical":false,"updated_at":"2021-11-28T01:37:57.015000Z","spacegroup":14},{"id":"mp-569074","created_at":"2022-09-04T14:47:13.779058Z","structure_string":"Th14 Pt6\n1.0\n5.038929 -8.727681 0.000000\n5.038929 8.727681 0.000000\n0.000000 0.000000 6.463049\nTh Pt\n14 6\ndirect\n0.666667 0.333333 0.581662 Th\n0.333333 0.666667 0.081662 Th\n0.871511 0.743022 0.745611 Th\n0.256978 0.128489 0.745611 Th\n0.871511 0.128489 0.745611 Th\n0.128489 0.256978 0.245611 Th\n0.743022 0.871511 0.245611 Th\n0.128489 0.871511 0.245611 Th\n0.455830 0.911661 0.531169 Th\n0.088339 0.544170 0.531169 Th\n0.455830 0.544170 0.531169 Th\n0.544170 0.088339 0.031169 Th\n0.911661 0.455830 0.031169 Th\n0.544170 0.455830 0.031169 Th\n0.188323 0.376645 0.810682 Pt\n0.623355 0.811677 0.810682 Pt\n0.188323 0.811677 0.810682 Pt\n0.811677 0.623355 0.310682 Pt\n0.376645 0.188323 0.310682 Pt\n0.811677 0.188323 0.310682 Pt\n","nsites":20,"nelements":2,"elements":["Th","Pt"],"chemical_system":"Pt-Th","density":12.908392789242765,"density_atomic":0.03518239888176759,"volume":568.4660692754667,"volume_molar":17.116913432303857,"formula_full":"Th14 Pt6","formula_reduced":"Th7Pt3","formula_anonymous":"A3B7","energy":-154.98959574,"energy_per_atom":-7.749479787,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-154.98959574,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0422232,"is_theoretical":false,"updated_at":"2021-11-28T01:37:57.085000Z","spacegroup":186},{"id":"mp-1233407","created_at":"2022-09-04T14:47:13.874004Z","structure_string":"Sr4 Ca1 Mn2 Ga2 O10\n1.0\n0.017025 -0.526660 6.156963\n-0.016265 6.181177 -0.535108\n-8.207931 2.846775 2.790000\nSr Ca Mn Ga O\n4 1 2 2 10\ndirect\n0.031545 0.680981 0.783314 Sr\n0.932480 0.359316 0.205069 Sr\n0.690140 0.033111 0.780890 Sr\n0.361924 0.937180 0.204483 Sr\n0.373762 0.367411 0.759733 Ca\n0.482012 0.487780 0.042885 Mn\n0.973107 0.971926 0.042589 Mn\n0.690753 0.693078 0.475632 Ga\n0.334294 0.330553 0.475858 Ga\n0.239341 0.246280 0.014387 O\n0.250992 0.751397 0.002553 O\n0.749565 0.250393 0.994476 O\n0.754337 0.749308 0.996360 O\n0.689880 0.692559 0.679855 O\n0.308699 0.299967 0.292797 O\n0.132333 0.125969 0.680202 O\n0.898445 0.907560 0.292565 O\n0.353997 0.638489 0.502499 O\n0.645250 0.357695 0.502423 O\n","nsites":19,"nelements":5,"elements":["Sr","Ca","Mn","Ga","O"],"chemical_system":"Ca-Ga-Mn-O-Sr","density":4.283635468840556,"density_atomic":0.0612767016330311,"volume":310.06890863326237,"volume_molar":9.82778217415308,"formula_full":"Sr4 Ca1 Mn2 Ga2 O10","formula_reduced":"Sr4CaMn2(GaO5)2","formula_anonymous":"AB2C2D4E10","energy":-130.43474178,"energy_per_atom":-6.864986409473684,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-120.22874178,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":9.9966763,"is_theoretical":true,"updated_at":"2021-11-28T01:38:00.214000Z","spacegroup":8},{"id":"mp-1200788","created_at":"2022-09-04T14:47:13.881840Z","structure_string":"Cu12 P32 Se24 Br12\n1.0\n6.593497 0.000000 0.000000\n0.000000 11.626881 0.000000\n0.000000 0.000000 27.464890\nCu P Se Br\n12 32 24 12\ndirect\n0.701823 0.362172 0.750000 Cu\n0.201823 0.137828 0.750000 Cu\n0.298177 0.637828 0.250000 Cu\n0.798177 0.862172 0.250000 Cu\n0.239147 0.361147 0.503710 Cu\n0.739147 0.138853 0.996290 Cu\n0.760853 0.638853 0.003710 Cu\n0.260853 0.861147 0.496290 Cu\n0.760853 0.638853 0.496290 Cu\n0.260853 0.861147 0.003710 Cu\n0.239147 0.361147 0.996290 Cu\n0.739147 0.138853 0.503710 Cu\n0.598582 0.452872 0.681819 P\n0.098582 0.047128 0.818181 P\n0.401418 0.547128 0.181819 P\n0.901418 0.952872 0.318181 P\n0.401418 0.547128 0.318181 P\n0.901418 0.952872 0.181819 P\n0.598582 0.452872 0.818181 P\n0.098582 0.047128 0.681819 P\n0.639326 0.574613 0.568221 P\n0.139326 0.925387 0.931779 P\n0.360674 0.425387 0.068221 P\n0.860674 0.074613 0.431779 P\n0.360674 0.425387 0.431779 P\n0.860674 0.074613 0.068221 P\n0.639326 0.574613 0.931779 P\n0.139326 0.925387 0.568221 P\n0.345908 0.636219 0.602139 P\n0.845908 0.863781 0.897861 P\n0.654092 0.363781 0.102139 P\n0.154092 0.136219 0.397861 P\n0.654092 0.363781 0.397861 P\n0.154092 0.136219 0.102139 P\n0.345908 0.636219 0.897861 P\n0.845908 0.863781 0.602139 P\n0.371785 0.456049 0.569563 P\n0.871785 0.043951 0.930437 P\n0.628215 0.543951 0.069563 P\n0.128215 0.956049 0.430437 P\n0.628215 0.543951 0.430437 P\n0.128215 0.956049 0.069563 P\n0.371785 0.456049 0.930437 P\n0.871785 0.043951 0.569563 P\n0.424047 0.333326 0.631732 Se\n0.924047 0.166674 0.868268 Se\n0.575953 0.666674 0.131732 Se\n0.075953 0.833326 0.368268 Se\n0.575953 0.666674 0.368268 Se\n0.075953 0.833326 0.131732 Se\n0.424047 0.333326 0.868268 Se\n0.924047 0.166674 0.631732 Se\n0.843280 0.520917 0.630492 Se\n0.343280 0.979083 0.869508 Se\n0.156720 0.479083 0.130492 Se\n0.656720 0.020917 0.369508 Se\n0.156720 0.479083 0.369508 Se\n0.656720 0.020917 0.130492 Se\n0.843280 0.520917 0.869508 Se\n0.343280 0.979083 0.630492 Se\n0.389023 0.610765 0.683037 Se\n0.889023 0.889235 0.816963 Se\n0.610977 0.389235 0.183037 Se\n0.110977 0.110765 0.316963 Se\n0.610977 0.389235 0.316963 Se\n0.110977 0.110765 0.183037 Se\n0.389023 0.610765 0.816963 Se\n0.889023 0.889235 0.683037 Se\n0.074029 0.340342 0.750000 Br\n0.574029 0.159658 0.750000 Br\n0.925971 0.659658 0.250000 Br\n0.425971 0.840342 0.250000 Br\n0.869773 0.339692 0.512039 Br\n0.369773 0.160308 0.987961 Br\n0.130227 0.660308 0.012039 Br\n0.630227 0.839692 0.487961 Br\n0.130227 0.660308 0.487961 Br\n0.630227 0.839692 0.012039 Br\n0.869773 0.339692 0.987961 Br\n0.369773 0.160308 0.512039 Br\n","nsites":80,"nelements":4,"elements":["Cu","P","Se","Br"],"chemical_system":"Br-Cu-P-Se","density":3.6338500213369707,"density_atomic":0.03799558036807861,"volume":2105.5080413302685,"volume_molar":15.849582245253467,"formula_full":"Cu12 P32 Se24 Br12","formula_reduced":"Cu3P8(Se2Br)3","formula_anonymous":"A3B3C6D8","energy":-358.27111961,"energy_per_atom":-4.478388995125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-340.53511961,"band_gap":1.3645999999999998,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0281683,"is_theoretical":false,"updated_at":"2021-11-28T01:38:00.224000Z","spacegroup":62},{"id":"mp-1101069","created_at":"2022-09-04T14:47:14.201402Z","structure_string":"Cr2 P2 Se6\n1.0\n5.494194 3.177419 0.000000\n-5.494194 3.177419 0.000000\n0.000000 2.108830 6.687189\nCr P Se\n2 2 6\ndirect\n0.667296 0.332704 0.000000 Cr\n0.332704 0.667296 0.000000 Cr\n0.056671 0.056671 0.831700 P\n0.943329 0.943329 0.168300 P\n0.711632 0.711632 0.770585 Se\n0.288368 0.288368 0.229415 Se\n0.076205 0.440333 0.771228 Se\n0.440333 0.076205 0.771228 Se\n0.923795 0.559667 0.228772 Se\n0.559667 0.923795 0.228772 Se\n","nsites":10,"nelements":3,"elements":["Cr","P","Se"],"chemical_system":"Cr-P-Se","density":4.549599723463025,"density_atomic":0.042829985566508834,"volume":233.48128344501615,"volume_molar":14.06057153731345,"formula_full":"Cr2 P2 Se6","formula_reduced":"CrPSe3","formula_anonymous":"ABC3","energy":-56.55635716,"energy_per_atom":-5.655635716,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-53.72435716,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":5.8711051,"is_theoretical":false,"updated_at":"2021-11-28T01:37:56.493000Z","spacegroup":12},{"id":"mp-777466","created_at":"2022-09-04T14:47:14.209811Z","structure_string":"Li16 Fe8 F32\n1.0\n-6.149850 6.149850 4.186716\n6.149850 -6.149850 4.186716\n6.149850 6.149850 -4.186716\nLi Fe F\n16 8 32\ndirect\n0.765210 0.375000 0.890210 Li\n0.381363 0.881363 0.762726 Li\n0.131363 0.868637 0.000000 Li\n0.125000 0.515210 0.890210 Li\n0.625000 0.234790 0.109790 Li\n0.118637 0.618637 0.237274 Li\n0.868637 0.131363 0.000000 Li\n0.484790 0.875000 0.109790 Li\n0.765210 0.875000 0.390210 Li\n0.131363 0.131363 0.262726 Li\n0.381363 0.618637 0.500000 Li\n0.125000 0.234790 0.609790 Li\n0.625000 0.515210 0.390210 Li\n0.868637 0.868637 0.737274 Li\n0.118637 0.881363 0.500000 Li\n0.484790 0.375000 0.609790 Li\n0.469216 0.101679 0.367537 Fe\n0.515858 0.648321 0.867537 Fe\n0.351679 0.484142 0.132463 Fe\n0.898321 0.530784 0.632463 Fe\n0.351679 0.219216 0.867537 Fe\n0.898321 0.265858 0.367537 Fe\n0.734142 0.101679 0.632463 Fe\n0.780784 0.648321 0.132463 Fe\n0.512001 0.142803 0.884742 F\n0.991939 0.607197 0.869199 F\n0.857197 0.487999 0.115258 F\n0.877259 0.262001 0.869199 F\n0.392803 0.008061 0.130801 F\n0.372741 0.741939 0.884742 F\n0.753602 0.881311 0.872292 F\n0.240981 0.868689 0.372292 F\n0.737999 0.122741 0.130801 F\n0.258061 0.627259 0.115258 F\n0.271934 0.394416 0.877518 F\n0.733102 0.355584 0.377518 F\n0.644416 0.266898 0.622482 F\n0.118689 0.990981 0.872292 F\n0.605584 0.483102 0.877518 F\n0.605584 0.728066 0.122482 F\n0.118689 0.246398 0.127708 F\n0.644416 0.021934 0.377518 F\n0.131311 0.503602 0.372292 F\n0.131311 0.759019 0.627708 F\n0.516898 0.394416 0.122482 F\n0.978066 0.355584 0.622482 F\n0.512001 0.627259 0.369199 F\n0.991939 0.122741 0.384742 F\n0.009019 0.881311 0.127708 F\n0.496398 0.868689 0.627708 F\n0.857197 0.741939 0.369199 F\n0.877259 0.008061 0.615258 F\n0.392803 0.262001 0.384742 F\n0.372741 0.487999 0.630801 F\n0.258061 0.142803 0.630801 F\n0.737999 0.607197 0.615258 F\n","nsites":56,"nelements":3,"elements":["Li","Fe","F"],"chemical_system":"F-Fe-Li","density":3.056310924039546,"density_atomic":0.08841490555464272,"volume":633.3773660527244,"volume_molar":6.811227951013485,"formula_full":"Li16 Fe8 F32","formula_reduced":"Li2FeF4","formula_anonymous":"AB2C4","energy":-321.53348511,"energy_per_atom":-5.741669376964286,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-288.70148511,"band_gap":3.7132,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":32.0002385,"is_theoretical":true,"updated_at":"2021-11-28T01:37:58.965000Z","spacegroup":141},{"id":"mp-1019514","created_at":"2022-09-04T14:47:14.328793Z","structure_string":"Al6 P6 O24\n1.0\n6.199832 0.000000 0.000000\n-1.613149 7.428184 0.000000\n-2.175432 -1.767842 8.233638\nAl P O\n6 6 24\ndirect\n0.238106 0.311615 0.580808 Al\n0.761894 0.688385 0.419192 Al\n0.531725 0.105207 0.789881 Al\n0.468275 0.894793 0.210119 Al\n0.015725 0.701049 0.977908 Al\n0.984275 0.298951 0.022092 Al\n0.990935 0.992782 0.740126 P\n0.009065 0.007218 0.259874 P\n0.800540 0.403652 0.656908 P\n0.199460 0.596348 0.343092 P\n0.477952 0.699310 0.869603 P\n0.522048 0.300690 0.130397 P\n0.053606 0.859688 0.845158 O\n0.946394 0.140312 0.154842 O\n0.224324 0.121167 0.732711 O\n0.775676 0.878833 0.267289 O\n0.863616 0.119735 0.826654 O\n0.136384 0.880265 0.173346 O\n0.828690 0.905100 0.573219 O\n0.171310 0.094900 0.426781 O\n0.937345 0.470005 0.844782 O\n0.062655 0.529995 0.155218 O\n0.738697 0.560991 0.583317 O\n0.261303 0.439009 0.416683 O\n0.934272 0.300579 0.569258 O\n0.065728 0.699421 0.430742 O\n0.561361 0.266063 0.649636 O\n0.438639 0.733937 0.350364 O\n0.644930 0.268640 0.989085 O\n0.355070 0.731360 0.010915 O\n0.479028 0.866701 0.788490 O\n0.520972 0.133299 0.211510 O\n0.719035 0.695515 0.961126 O\n0.280965 0.304485 0.038874 O\n0.344254 0.521531 0.749368 O\n0.655746 0.478469 0.250632 O\n","nsites":36,"nelements":3,"elements":["Al","P","O"],"chemical_system":"Al-O-P","density":3.204336663784063,"density_atomic":0.09493976613987173,"volume":379.1877888867174,"volume_molar":6.343117330969378,"formula_full":"Al6 P6 O24","formula_reduced":"AlPO4","formula_anonymous":"ABC4","energy":-283.05446189,"energy_per_atom":-7.86262394138889,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-266.56646189,"band_gap":5.477899999999999,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0003754,"is_theoretical":false,"updated_at":"2021-11-28T01:38:04.239000Z","spacegroup":2},{"id":"mp-24599","created_at":"2022-09-04T14:47:10.758202Z","structure_string":"H16 W6 Se2 N4 O24\n1.0\n3.673768 -6.363153 0.000000\n3.673768 6.363153 0.000000\n0.000000 0.000000 12.594302\nH W Se N O\n16 6 2 4 24\ndirect\n0.666667 0.333333 0.151564 H\n0.255014 0.511666 0.150292 H\n0.743347 0.255014 0.650292 H\n0.511666 0.256653 0.650292 H\n0.333333 0.666667 0.651564 H\n0.666667 0.333333 0.541290 H\n0.333333 0.666667 0.041290 H\n0.400794 0.819313 0.762216 H\n0.581481 0.400794 0.262216 H\n0.488334 0.743347 0.150292 H\n0.819313 0.418519 0.262216 H\n0.418519 0.599206 0.762216 H\n0.599206 0.180687 0.262216 H\n0.744986 0.488334 0.650292 H\n0.256653 0.744986 0.150292 H\n0.180687 0.581481 0.762216 H\n0.661092 0.825771 0.394043 W\n0.825771 0.164680 0.894043 W\n0.835320 0.661092 0.894043 W\n0.164680 0.338908 0.394043 W\n0.338908 0.174229 0.894043 W\n0.174229 0.835320 0.394043 W\n0.000000 0.000000 0.665116 Se\n0.000000 0.000000 0.165116 Se\n0.666667 0.333333 0.233892 N\n0.333333 0.666667 0.733892 N\n0.666667 0.333333 0.622653 N\n0.333333 0.666667 0.122653 N\n0.791900 0.196590 0.029852 O\n0.208100 0.803410 0.529852 O\n0.803410 0.595310 0.029852 O\n0.595310 0.791900 0.529852 O\n0.540033 0.084622 0.848204 O\n0.455411 0.540033 0.348204 O\n0.404690 0.208100 0.029852 O\n0.915378 0.455411 0.848204 O\n0.544589 0.459967 0.848204 O\n0.459967 0.915378 0.348204 O\n0.249097 0.128702 0.723815 O\n0.120394 0.249097 0.223815 O\n0.128702 0.879606 0.223815 O\n0.871298 0.120394 0.723815 O\n0.879606 0.750903 0.723815 O\n0.750903 0.871298 0.223815 O\n0.084622 0.544589 0.348204 O\n0.873403 0.121968 0.404272 O\n0.751435 0.873403 0.904272 O\n0.121968 0.248565 0.904272 O\n0.878032 0.751435 0.404272 O\n0.248565 0.126597 0.404272 O\n0.126597 0.878032 0.904272 O\n0.196590 0.404690 0.529852 O\n","nsites":52,"nelements":5,"elements":["H","W","Se","N","O"],"chemical_system":"H-N-O-Se-W","density":4.84235196150515,"density_atomic":0.08831107107283369,"volume":588.8276449179685,"volume_molar":6.819236463606356,"formula_full":"H16 W6 Se2 N4 O24","formula_reduced":"H8W3Se(NO6)2","formula_anonymous":"AB2C3D8E12","energy":-367.43975049,"energy_per_atom":-7.066149047884616,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-322.87975049,"band_gap":3.1204,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0006641,"is_theoretical":false,"updated_at":"2021-11-28T01:37:57.521000Z","spacegroup":173}]}