{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_theoretical&page=12116","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_theoretical&page=12114","results":[{"id":"mp-556641","created_at":"2022-09-04T14:45:13.703774Z","structure_string":"Na16 Li8 Al8 P16 H16 O72\n1.0\n7.031867 0.000000 0.000000\n0.000000 14.208609 0.000000\n0.000000 0.000000 14.247314\nNa Li Al P H O\n16 8 8 16 16 72\ndirect\n0.958733 0.000000 0.250000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.250000 0.753593 Na\n0.500000 0.000000 0.500000 Na\n0.041267 0.500000 0.250000 Na\n0.000000 0.750000 0.246407 Na\n0.041267 0.000000 0.750000 Na\n0.500000 0.000000 0.000000 Na\n0.500000 0.250000 0.479287 Na\n0.500000 0.750000 0.020713 Na\n0.500000 0.750000 0.520713 Na\n0.000000 0.750000 0.746407 Na\n0.000000 0.250000 0.253593 Na\n0.500000 0.500000 0.500000 Na\n0.958733 0.500000 0.750000 Na\n0.500000 0.250000 0.979287 Na\n0.260037 0.125788 0.125824 Li\n0.260037 0.874212 0.374176 Li\n0.260037 0.374212 0.625824 Li\n0.739963 0.874212 0.874176 Li\n0.739963 0.125788 0.625824 Li\n0.260037 0.625788 0.874176 Li\n0.739963 0.625788 0.374176 Li\n0.739963 0.374212 0.125824 Li\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.250000 0.498902 Al\n0.000000 0.750000 0.501098 Al\n0.000000 0.500000 0.000000 Al\n0.000000 0.250000 0.998902 Al\n0.000000 0.750000 0.001098 Al\n0.000000 0.000000 0.500000 Al\n0.278110 0.870316 0.868092 P\n0.261111 0.379056 0.856488 P\n0.721890 0.370316 0.631908 P\n0.721890 0.870316 0.368092 P\n0.261111 0.879056 0.143512 P\n0.738889 0.879056 0.643512 P\n0.261111 0.120944 0.356488 P\n0.721890 0.629684 0.868092 P\n0.278110 0.370316 0.131908 P\n0.721890 0.129684 0.131908 P\n0.738889 0.120944 0.856488 P\n0.278110 0.629684 0.368092 P\n0.278110 0.129684 0.631908 P\n0.738889 0.379056 0.356488 P\n0.261111 0.620944 0.643512 P\n0.738889 0.620944 0.143512 P\n0.589444 0.126432 0.296784 H\n0.410556 0.126432 0.796784 H\n0.199331 0.125393 0.940279 H\n0.800669 0.125393 0.440279 H\n0.800669 0.625393 0.559721 H\n0.800669 0.874607 0.059721 H\n0.410556 0.373568 0.296784 H\n0.410556 0.626432 0.203216 H\n0.199331 0.374607 0.440279 H\n0.589444 0.626432 0.703216 H\n0.410556 0.873568 0.703216 H\n0.589444 0.373568 0.796784 H\n0.199331 0.874607 0.559721 H\n0.589444 0.873568 0.203216 H\n0.800669 0.374607 0.940279 H\n0.199331 0.625393 0.059721 H\n0.194704 0.469071 0.910354 O\n0.837858 0.458492 0.599408 O\n0.479179 0.628589 0.408312 O\n0.886584 0.124734 0.494196 O\n0.171589 0.279707 0.098675 O\n0.828411 0.220293 0.098675 O\n0.515914 0.876709 0.637001 O\n0.185054 0.211134 0.407194 O\n0.805296 0.030929 0.910354 O\n0.484086 0.623291 0.637001 O\n0.275128 0.629528 0.258675 O\n0.162142 0.458492 0.099408 O\n0.484086 0.876709 0.137001 O\n0.515914 0.623291 0.137001 O\n0.814946 0.711134 0.092806 O\n0.162142 0.958492 0.900592 O\n0.808845 0.118964 0.755338 O\n0.185054 0.711134 0.592806 O\n0.886584 0.875266 0.005804 O\n0.484086 0.376709 0.862999 O\n0.479179 0.871411 0.908312 O\n0.191155 0.381036 0.755338 O\n0.171589 0.720293 0.401325 O\n0.520821 0.871411 0.408312 O\n0.886584 0.624734 0.505804 O\n0.808845 0.381036 0.255338 O\n0.520821 0.128589 0.091688 O\n0.113416 0.375266 0.494196 O\n0.275128 0.870472 0.758675 O\n0.194704 0.530929 0.589646 O\n0.805296 0.969071 0.589646 O\n0.828411 0.279707 0.598675 O\n0.113416 0.124734 0.994196 O\n0.520821 0.628589 0.908312 O\n0.828411 0.720293 0.901325 O\n0.837858 0.958492 0.400592 O\n0.724872 0.629528 0.758675 O\n0.724872 0.129528 0.241325 O\n0.479179 0.128589 0.591688 O\n0.479179 0.371411 0.091688 O\n0.837858 0.041508 0.099408 O\n0.515914 0.123291 0.862999 O\n0.194704 0.030929 0.410354 O\n0.275128 0.129528 0.741325 O\n0.275128 0.370472 0.241325 O\n0.484086 0.123291 0.362999 O\n0.113416 0.624734 0.005804 O\n0.162142 0.041508 0.599408 O\n0.837858 0.541508 0.900592 O\n0.808845 0.881036 0.744662 O\n0.886584 0.375266 0.994196 O\n0.515914 0.376709 0.362999 O\n0.194704 0.969071 0.089646 O\n0.185054 0.788866 0.092806 O\n0.724872 0.870472 0.258675 O\n0.828411 0.779707 0.401325 O\n0.185054 0.288866 0.907194 O\n0.724872 0.370472 0.741325 O\n0.113416 0.875266 0.505804 O\n0.814946 0.788866 0.592806 O\n0.805296 0.469071 0.410354 O\n0.171589 0.779707 0.901325 O\n0.814946 0.211134 0.907194 O\n0.191155 0.618964 0.744662 O\n0.191155 0.881036 0.244662 O\n0.805296 0.530929 0.089646 O\n0.814946 0.288866 0.407194 O\n0.171589 0.220293 0.598675 O\n0.162142 0.541508 0.400592 O\n0.191155 0.118964 0.255338 O\n0.520821 0.371411 0.591688 O\n0.808845 0.618964 0.244662 O\n","nsites":136,"nelements":6,"elements":["Na","Li","Al","P","H","O"],"chemical_system":"Al-H-Li-Na-O-P","density":2.6863668575260817,"density_atomic":0.09553966215813492,"volume":1423.4925781388688,"volume_molar":6.303288732623212,"formula_full":"Na16 Li8 Al8 P16 H16 O72","formula_reduced":"Na2LiAlP2H2O9","formula_anonymous":"ABC2D2E2F9","energy":-913.15360046,"energy_per_atom":-6.714364709264706,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-863.68960046,"band_gap":5.2826,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:36:57.406000Z","spacegroup":54},{"id":"mp-20840","created_at":"2022-09-04T14:44:58.813127Z","structure_string":"Mn1 Co2 Sn1\n1.0\n0.000000 2.995470 2.995470\n2.995470 0.000000 2.995470\n2.995470 2.995470 0.000000\nMn Co Sn\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.750000 0.750000 0.750000 Co\n0.250000 0.250000 0.250000 Co\n0.500000 0.500000 0.500000 Sn\n","nsites":4,"nelements":3,"elements":["Mn","Co","Sn"],"chemical_system":"Co-Mn-Sn","density":9.005010907425865,"density_atomic":0.07441064556353022,"volume":53.755749190280646,"volume_molar":8.093117207078151,"formula_full":"Mn1 Co2 Sn1","formula_reduced":"MnCo2Sn","formula_anonymous":"ABC2","energy":-27.87148401,"energy_per_atom":-6.9678710025,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-27.87148401,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":5.0025144,"is_theoretical":false,"updated_at":"2021-11-28T01:36:48.966000Z","spacegroup":225},{"id":"mp-646579","created_at":"2022-09-04T14:45:09.499443Z","structure_string":"V4 Ni2 P4 O20\n1.0\n7.855144 0.000000 0.000000\n0.000000 7.738837 0.000000\n0.000000 4.574922 7.449327\nV Ni P O\n4 2 4 20\ndirect\n0.805344 0.753140 0.699121 V\n0.305344 0.246860 0.800879 V\n0.694656 0.753140 0.199121 V\n0.194656 0.246860 0.300879 V\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.354029 0.998045 0.221726 P\n0.645971 0.001955 0.778274 P\n0.854029 0.001955 0.278274 P\n0.145971 0.998045 0.721726 P\n0.931764 0.814941 0.268843 O\n0.068236 0.185059 0.731157 O\n0.568236 0.814941 0.768843 O\n0.023498 0.876054 0.680274 O\n0.808092 0.514364 0.772003 O\n0.191908 0.485636 0.227997 O\n0.274166 0.876408 0.406961 O\n0.976502 0.123946 0.319726 O\n0.225834 0.876408 0.906961 O\n0.219534 0.113236 0.060714 O\n0.725834 0.123592 0.593039 O\n0.780466 0.886764 0.939286 O\n0.431764 0.185059 0.231157 O\n0.476502 0.876054 0.180274 O\n0.308092 0.485636 0.727997 O\n0.691908 0.514364 0.272003 O\n0.523498 0.123946 0.819726 O\n0.280466 0.113236 0.560714 O\n0.774166 0.123592 0.093039 O\n0.719534 0.886764 0.439286 O\n","nsites":30,"nelements":4,"elements":["V","Ni","P","O"],"chemical_system":"Ni-O-P-V","density":2.805330246440748,"density_atomic":0.06624824316019468,"volume":452.8421973010981,"volume_molar":9.090264847383015,"formula_full":"V4 Ni2 P4 O20","formula_reduced":"V2Ni(PO5)2","formula_anonymous":"AB2C2D10","energy":-233.03482810000003,"energy_per_atom":-7.767827603333334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-207.4128281,"band_gap":2.4991,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":8.0000008,"is_theoretical":false,"updated_at":"2021-11-28T01:36:53.793000Z","spacegroup":14},{"id":"mp-1182759","created_at":"2022-09-04T14:44:58.757232Z","structure_string":"Na4 Te1 Mo6 H40 N2 O40\n1.0\n10.972436 0.000000 0.000000\n-1.283591 10.911411 0.000000\n-4.284616 -5.854131 8.321459\nNa Te Mo H N O\n4 1 6 40 2 40\ndirect\n0.870795 0.539003 0.373988 Na\n0.129205 0.460997 0.626012 Na\n0.284675 0.652204 0.251910 Na\n0.715325 0.347796 0.748090 Na\n0.000000 0.000000 0.000000 Te\n0.334861 0.134460 0.093943 Mo\n0.665139 0.865540 0.906057 Mo\n0.732510 0.825844 0.621292 Mo\n0.267490 0.174156 0.378708 Mo\n0.069072 0.959744 0.718191 Mo\n0.930928 0.040256 0.281809 Mo\n0.473185 0.035317 0.772229 H\n0.526815 0.964683 0.227771 H\n0.478228 0.198732 0.780821 H\n0.521772 0.801268 0.219179 H\n0.594344 0.969939 0.396626 H\n0.405656 0.030061 0.603374 H\n0.322484 0.071391 0.708223 H\n0.677516 0.928609 0.291777 H\n0.954453 0.645851 0.695581 H\n0.045547 0.354149 0.304419 H\n0.841647 0.486659 0.598214 H\n0.158353 0.513341 0.401786 H\n0.611157 0.280280 0.128680 H\n0.388843 0.719720 0.871320 H\n0.725549 0.206086 0.151441 H\n0.274451 0.793914 0.848559 H\n0.847562 0.581627 0.109264 H\n0.152438 0.418373 0.890736 H\n0.803768 0.697830 0.214384 H\n0.196232 0.302170 0.785616 H\n0.109638 0.316006 0.019776 H\n0.890362 0.683994 0.980224 H\n0.999183 0.391367 0.012675 H\n0.000817 0.608633 0.987325 H\n0.763736 0.300170 0.011708 H\n0.236264 0.699830 0.988292 H\n0.805541 0.180265 0.906579 H\n0.194459 0.819735 0.093421 H\n0.485895 0.432058 0.799362 H\n0.514105 0.567942 0.200638 H\n0.618181 0.474413 0.960429 H\n0.381819 0.525587 0.039571 H\n0.661942 0.545258 0.632520 H\n0.338058 0.454742 0.367480 H\n0.575962 0.379572 0.481780 H\n0.424038 0.620428 0.518220 H\n0.840882 0.120098 0.637325 H\n0.159118 0.879902 0.362675 H\n0.865668 0.212405 0.571602 H\n0.134332 0.787595 0.428398 H\n0.421331 0.084401 0.717390 N\n0.578669 0.915599 0.282610 N\n0.341994 0.273177 0.298612 O\n0.658006 0.726823 0.701388 O\n0.238667 0.959113 0.869542 O\n0.761333 0.040887 0.130458 O\n0.418170 0.271496 0.082847 O\n0.581830 0.728504 0.917153 O\n0.466494 0.072002 0.165666 O\n0.533506 0.927998 0.834334 O\n0.818569 0.010452 0.884886 O\n0.181431 0.989548 0.115114 O\n0.111791 0.131563 0.976061 O\n0.888209 0.868437 0.023939 O\n0.955852 0.838046 0.786582 O\n0.044148 0.161954 0.213418 O\n0.881102 0.972654 0.648015 O\n0.118898 0.027346 0.351985 O\n0.710038 0.661921 0.453527 O\n0.289962 0.338079 0.546473 O\n0.593089 0.880019 0.549345 O\n0.406911 0.119981 0.450655 O\n0.155054 0.104639 0.717523 O\n0.844946 0.895361 0.282477 O\n0.037274 0.792550 0.546542 O\n0.962726 0.207450 0.453458 O\n0.933856 0.539207 0.618358 O\n0.066144 0.460793 0.381642 O\n0.710158 0.294377 0.154243 O\n0.289842 0.705623 0.845757 O\n0.210683 0.409462 0.839756 O\n0.789317 0.590538 0.160244 O\n0.902681 0.591170 0.966902 O\n0.097319 0.408830 0.033098 O\n0.795532 0.277169 0.933271 O\n0.204468 0.722831 0.066729 O\n0.449371 0.607452 0.154686 O\n0.550629 0.392548 0.845314 O\n0.663848 0.443028 0.587222 O\n0.336152 0.556972 0.412778 O\n0.192751 0.811078 0.388552 O\n0.807249 0.188922 0.611448 O\n","nsites":93,"nelements":6,"elements":["Na","Te","Mo","H","N","O"],"chemical_system":"H-Mo-N-Na-O-Te","density":2.5059409700839494,"density_atomic":0.09334681401330769,"volume":996.2846721982579,"volume_molar":6.451361863449858,"formula_full":"Na4 Te1 Mo6 H40 N2 O40","formula_reduced":"Na4TeMo6H40(NO20)2","formula_anonymous":"AB2C4D6E40F40","energy":-560.12979119,"energy_per_atom":-6.022900980537634,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-512.71579119,"band_gap":3.4168000000000003,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0189405,"is_theoretical":false,"updated_at":"2021-11-28T01:36:46.528000Z","spacegroup":2},{"id":"mp-699914","created_at":"2022-09-04T14:44:58.770315Z","structure_string":"Mn8 P4 C44 S4 O32 F36\n1.0\n9.239148 0.000000 0.000000\n0.000000 14.702191 0.000000\n0.000000 4.541564 14.686558\nMn P C S O F\n8 4 44 4 32 36\ndirect\n0.737901 0.262189 0.671603 Mn\n0.990572 0.786730 0.141241 Mn\n0.509428 0.286730 0.141241 Mn\n0.490572 0.713270 0.858759 Mn\n0.762099 0.762189 0.671603 Mn\n0.237901 0.237811 0.328397 Mn\n0.009428 0.213270 0.858759 Mn\n0.262099 0.737811 0.328397 Mn\n0.964794 0.308720 0.710101 P\n0.035206 0.691280 0.289899 P\n0.535206 0.808720 0.710101 P\n0.464794 0.191280 0.289899 P\n0.145225 0.154767 0.274571 C\n0.017092 0.131657 0.975293 C\n0.982908 0.868343 0.024707 C\n0.820624 0.177874 0.615729 C\n0.560686 0.211802 0.657607 C\n0.886936 0.695965 0.374443 C\n0.516119 0.941678 0.693839 C\n0.983881 0.441678 0.693839 C\n0.113064 0.304035 0.625557 C\n0.349290 0.865108 0.102299 C\n0.679376 0.677874 0.615729 C\n0.354775 0.654767 0.274571 C\n0.226729 0.145241 0.437961 C\n0.588922 0.800484 0.903576 C\n0.911078 0.300484 0.903576 C\n0.411078 0.199516 0.096424 C\n0.482908 0.631657 0.975293 C\n0.180125 0.270862 0.869672 C\n0.060686 0.288198 0.342393 C\n0.726729 0.354759 0.562039 C\n0.517092 0.368343 0.024707 C\n0.854775 0.845233 0.725429 C\n0.273271 0.645241 0.437961 C\n0.849290 0.634892 0.897701 C\n0.386936 0.804035 0.625557 C\n0.150710 0.365108 0.102299 C\n0.016119 0.558322 0.306161 C\n0.320624 0.322126 0.384271 C\n0.319875 0.770862 0.869672 C\n0.439314 0.788198 0.342393 C\n0.483881 0.058322 0.306161 C\n0.888834 0.878163 0.179304 C\n0.611166 0.378163 0.179304 C\n0.111166 0.121837 0.820696 C\n0.088922 0.699516 0.096424 C\n0.819875 0.729138 0.130328 C\n0.645225 0.345233 0.725429 C\n0.680125 0.229138 0.130328 C\n0.179376 0.822126 0.384271 C\n0.939314 0.711802 0.657607 C\n0.613064 0.195965 0.374443 C\n0.388834 0.621837 0.820696 C\n0.773271 0.854759 0.562039 C\n0.650710 0.134892 0.897701 C\n0.794224 0.142825 0.814878 S\n0.205776 0.857175 0.185122 S\n0.294224 0.357175 0.185122 S\n0.705776 0.642825 0.814878 S\n0.710354 0.692967 0.123940 O\n0.635042 0.625043 0.579291 O\n0.282556 0.585666 0.506700 O\n0.324010 0.562615 0.802697 O\n0.550626 0.819391 0.353500 O\n0.856940 0.353873 0.935794 O\n0.789646 0.192967 0.123940 O\n0.580853 0.397780 0.753746 O\n0.824010 0.937385 0.197303 O\n0.474627 0.580766 0.048783 O\n0.949374 0.319391 0.353500 O\n0.717444 0.414334 0.493300 O\n0.643060 0.853873 0.935794 O\n0.143060 0.646127 0.064206 O\n0.449374 0.180609 0.646500 O\n0.525373 0.419234 0.951217 O\n0.025373 0.080766 0.048783 O\n0.419147 0.602220 0.246254 O\n0.919147 0.897780 0.753746 O\n0.356940 0.146127 0.064206 O\n0.210354 0.807033 0.876060 O\n0.675990 0.437385 0.197303 O\n0.135042 0.874957 0.420709 O\n0.782556 0.914334 0.493300 O\n0.050626 0.680609 0.646500 O\n0.080853 0.102220 0.246254 O\n0.217444 0.085666 0.506700 O\n0.364958 0.374957 0.420709 O\n0.175990 0.062615 0.802697 O\n0.289646 0.307033 0.876060 O\n0.974627 0.919234 0.951217 O\n0.864958 0.125043 0.579291 O\n0.386345 0.964883 0.723314 F\n0.578955 0.145731 0.461901 F\n0.621165 0.970786 0.742879 F\n0.524491 0.105665 0.868416 F\n0.024491 0.394335 0.131584 F\n0.113655 0.464883 0.723314 F\n0.814744 0.570172 0.978958 F\n0.032927 0.505019 0.394628 F\n0.121165 0.529214 0.257121 F\n0.421045 0.854269 0.538099 F\n0.120826 0.281259 0.083812 F\n0.879174 0.718741 0.916188 F\n0.243208 0.337001 0.645764 F\n0.532927 0.994981 0.605372 F\n0.314744 0.929828 0.021042 F\n0.475509 0.894335 0.131584 F\n0.613655 0.035117 0.276686 F\n0.133996 0.211802 0.625844 F\n0.886345 0.535117 0.276686 F\n0.878835 0.470786 0.742879 F\n0.685256 0.070172 0.978958 F\n0.756792 0.662999 0.354236 F\n0.467073 0.005019 0.394628 F\n0.620826 0.218741 0.916188 F\n0.967073 0.494981 0.605372 F\n0.078955 0.354269 0.538099 F\n0.866004 0.788198 0.374156 F\n0.366004 0.711802 0.625844 F\n0.975509 0.605665 0.868416 F\n0.378835 0.029214 0.257121 F\n0.633996 0.288198 0.374156 F\n0.921045 0.645731 0.461901 F\n0.379174 0.781259 0.083812 F\n0.743208 0.162999 0.354236 F\n0.256792 0.837001 0.645764 F\n0.185256 0.429828 0.021042 F\n","nsites":128,"nelements":6,"elements":["Mn","P","C","S","O","F"],"chemical_system":"C-F-Mn-O-P-S","density":2.011044308136096,"density_atomic":0.06416171449095878,"volume":1994.9591592979777,"volume_molar":9.385878802924754,"formula_full":"Mn8 P4 C44 S4 O32 F36","formula_reduced":"Mn2PC11SO8F9","formula_anonymous":"ABC2D8E9F11","energy":-895.26927613,"energy_per_atom":-6.994291219765625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-841.29727613,"band_gap":3.1308,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0009561,"is_theoretical":false,"updated_at":"2021-11-28T01:36:42.594000Z","spacegroup":14},{"id":"mp-1200533","created_at":"2022-09-04T14:44:58.772954Z","structure_string":"Yb4 B16 Ru16\n1.0\n-3.705003 3.705003 7.603493\n3.705003 -3.705003 7.603493\n3.705003 3.705003 -7.603493\nYb B Ru\n4 16 16\ndirect\n0.750000 0.750000 0.000000 Yb\n0.250000 0.250000 0.000000 Yb\n0.000000 0.500000 0.500000 Yb\n0.500000 0.000000 0.500000 Yb\n0.718653 0.413490 0.969474 B\n0.218653 0.249178 0.305163 B\n0.663490 0.468653 0.469474 B\n0.163490 0.694015 0.194837 B\n0.031347 0.836510 0.530526 B\n0.531347 0.000822 0.194837 B\n0.086510 0.781347 0.030526 B\n0.586510 0.555985 0.305163 B\n0.944015 0.913490 0.694837 B\n0.444015 0.749178 0.030526 B\n0.499178 0.968653 0.805163 B\n0.999178 0.194015 0.530526 B\n0.805985 0.336510 0.805163 B\n0.305985 0.500822 0.469474 B\n0.250822 0.281347 0.694837 B\n0.750822 0.055985 0.969474 B\n0.036489 0.572635 0.231688 Ru\n0.536489 0.304802 0.463855 Ru\n0.822635 0.786489 0.731688 Ru\n0.322635 0.590947 0.036145 Ru\n0.713511 0.677365 0.268312 Ru\n0.213511 0.945198 0.036145 Ru\n0.927365 0.463511 0.768312 Ru\n0.427365 0.659053 0.463855 Ru\n0.840947 0.072635 0.536145 Ru\n0.340947 0.804802 0.768312 Ru\n0.554802 0.286489 0.963855 Ru\n0.054802 0.090947 0.268312 Ru\n0.909053 0.177365 0.963855 Ru\n0.409053 0.445198 0.731688 Ru\n0.195198 0.963511 0.536145 Ru\n0.695198 0.159053 0.231688 Ru\n","nsites":36,"nelements":3,"elements":["Yb","B","Ru"],"chemical_system":"B-Ru-Yb","density":9.872914974024317,"density_atomic":0.08622877791020692,"volume":417.49403009617134,"volume_molar":6.983910599163389,"formula_full":"Yb4 B16 Ru16","formula_reduced":"Yb(BRu)4","formula_anonymous":"AB4C4","energy":-276.6635182,"energy_per_atom":-7.685097727777777,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-276.6635182,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0010226,"is_theoretical":false,"updated_at":"2021-11-28T01:36:43.881000Z","spacegroup":142},{"id":"mp-1070869","created_at":"2022-09-04T14:44:58.779317Z","structure_string":"Zr1 Cu4 Ag1\n1.0\n0.000000 3.501714 3.501714\n3.501714 0.000000 3.501714\n3.501714 3.501714 0.000000\nZr Cu Ag\n1 4 1\ndirect\n0.250000 0.250000 0.250000 Zr\n0.625542 0.625542 0.123374 Cu\n0.625542 0.123374 0.625542 Cu\n0.123374 0.625542 0.625542 Cu\n0.625542 0.625542 0.625542 Cu\n0.000000 0.000000 0.000000 Ag\n","nsites":6,"nelements":3,"elements":["Zr","Cu","Ag"],"chemical_system":"Ag-Cu-Zr","density":8.764759435710742,"density_atomic":0.06986814891357031,"volume":85.87604070378679,"volume_molar":8.61929341716156,"formula_full":"Zr1 Cu4 Ag1","formula_reduced":"ZrCu4Ag","formula_anonymous":"ABC4","energy":-28.67845835,"energy_per_atom":-4.779743058333334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-28.67845835,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0014456,"is_theoretical":false,"updated_at":"2021-11-28T01:36:53.944000Z","spacegroup":216},{"id":"mp-12961","created_at":"2022-09-04T14:45:05.245776Z","structure_string":"Y3 Al3 Pd3\n1.0\n3.582681 -6.205386 0.000000\n3.582681 6.205386 0.000000\n0.000000 0.000000 4.082276\nY Al Pd\n3 3 3\ndirect\n0.416233 0.416233 0.500000 Y\n0.583767 0.000000 0.500000 Y\n0.000000 0.583767 0.500000 Y\n0.000000 0.236959 0.000000 Al\n0.763041 0.763041 0.000000 Al\n0.236959 0.000000 0.000000 Al\n0.666667 0.333333 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.333333 0.666667 0.000000 Pd\n","nsites":9,"nelements":3,"elements":["Y","Al","Pd"],"chemical_system":"Al-Pd-Y","density":6.101195592253532,"density_atomic":0.049583046571138135,"volume":181.513654815209,"volume_molar":12.145564212880451,"formula_full":"Y3 Al3 Pd3","formula_reduced":"YAlPd","formula_anonymous":"ABC","energy":-54.09788965,"energy_per_atom":-6.010876627777778,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-54.09788965,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0005289,"is_theoretical":false,"updated_at":"2021-11-28T01:36:52.478000Z","spacegroup":189},{"id":"mp-3606","created_at":"2022-09-04T14:45:09.503910Z","structure_string":"Mn4 Si4 N8\n1.0\n5.122700 0.000000 0.000000\n0.000000 5.321698 0.000000\n0.000000 0.000000 6.531479\nMn Si N\n4 4 8\ndirect\n0.001521 0.580350 0.876102 Mn\n0.501521 0.419650 0.123898 Mn\n0.501521 0.919650 0.376102 Mn\n0.001521 0.080350 0.623898 Mn\n0.006605 0.068114 0.125263 Si\n0.506605 0.431886 0.625263 Si\n0.506605 0.931886 0.874737 Si\n0.006605 0.568114 0.374737 Si\n0.347329 0.548092 0.407602 N\n0.847329 0.451908 0.592398 N\n0.847329 0.951908 0.907602 N\n0.347329 0.048092 0.092398 N\n0.418545 0.613552 0.841123 N\n0.418545 0.113552 0.658877 N\n0.918545 0.886448 0.341123 N\n0.918545 0.386448 0.158877 N\n","nsites":16,"nelements":3,"elements":["Mn","Si","N"],"chemical_system":"Mn-N-Si","density":4.142055464109425,"density_atomic":0.08985852789524859,"volume":178.05766881304567,"volume_molar":6.701802156185145,"formula_full":"Mn4 Si4 N8","formula_reduced":"MnSiN2","formula_anonymous":"ABC2","energy":-137.97354372,"energy_per_atom":-8.6233464825,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-135.08554372,"band_gap":0.5259999999999998,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":19.9993823,"is_theoretical":false,"updated_at":"2021-11-28T01:36:47.963000Z","spacegroup":33},{"id":"mp-5313","created_at":"2022-09-04T14:44:58.790037Z","structure_string":"Ho1 Co3 B2\n1.0\n2.490387 -4.313476 0.000000\n2.490387 4.313476 0.000000\n0.000000 0.000000 3.028850\nHo Co B\n1 3 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.666667 0.333333 0.000000 B\n0.333333 0.666667 0.000000 B\n","nsites":6,"nelements":3,"elements":["Ho","Co","B"],"chemical_system":"B-Co-Ho","density":9.272024076586527,"density_atomic":0.09220389386197271,"volume":65.07317368810773,"volume_molar":6.531330194161885,"formula_full":"Ho1 Co3 B2","formula_reduced":"HoCo3B2","formula_anonymous":"AB2C3","energy":-42.31489608,"energy_per_atom":-7.05248268,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-42.31489608,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0094744,"is_theoretical":false,"updated_at":"2021-11-28T01:36:44.542000Z","spacegroup":191},{"id":"mp-1188561","created_at":"2022-09-04T14:44:58.794830Z","structure_string":"Pr10 Cu2 Bi6\n1.0\n4.847500 -8.396116 0.000000\n4.847500 8.396116 0.000000\n0.000000 0.000000 6.644038\nPr Cu Bi\n10 2 6\ndirect\n0.666667 0.333333 0.000000 Pr\n0.333333 0.666667 0.000000 Pr\n0.333333 0.666667 0.500000 Pr\n0.666667 0.333333 0.500000 Pr\n0.742488 0.742488 0.750000 Pr\n0.257512 0.000000 0.750000 Pr\n0.000000 0.257512 0.750000 Pr\n0.257512 0.257512 0.250000 Pr\n0.742488 0.000000 0.250000 Pr\n0.000000 0.742488 0.250000 Pr\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.384655 0.384655 0.750000 Bi\n0.615345 0.000000 0.750000 Bi\n0.000000 0.615345 0.750000 Bi\n0.615345 0.615345 0.250000 Bi\n0.384655 0.000000 0.250000 Bi\n0.000000 0.384655 0.250000 Bi\n","nsites":18,"nelements":3,"elements":["Pr","Cu","Bi"],"chemical_system":"Bi-Cu-Pr","density":8.566489217458384,"density_atomic":0.03328236306652764,"volume":540.8269828683756,"volume_molar":18.094090097997036,"formula_full":"Pr10 Cu2 Bi6","formula_reduced":"Pr5CuBi3","formula_anonymous":"AB3C5","energy":-92.01920031,"energy_per_atom":-5.112177795,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-92.01920031,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.1989745,"is_theoretical":false,"updated_at":"2021-11-28T01:36:49.350000Z","spacegroup":193},{"id":"mp-1020662","created_at":"2022-09-04T14:45:08.972493Z","structure_string":"Rb16 B8 S16 O68\n1.0\n8.195887 0.000000 0.000000\n0.000000 10.812753 0.000000\n0.000000 0.000000 20.772859\nRb B S O\n16 8 16 68\ndirect\n0.750000 0.000000 0.961676 Rb\n0.750000 0.500000 0.538324 Rb\n0.250000 0.000000 0.038324 Rb\n0.250000 0.500000 0.461676 Rb\n0.503844 0.623566 0.906922 Rb\n0.996156 0.376434 0.906922 Rb\n0.503844 0.876434 0.593078 Rb\n0.996156 0.123566 0.593078 Rb\n0.496156 0.376434 0.093078 Rb\n0.003844 0.623566 0.093078 Rb\n0.496156 0.123566 0.406922 Rb\n0.003844 0.876434 0.406922 Rb\n0.656585 0.250000 0.750000 Rb\n0.843415 0.750000 0.750000 Rb\n0.343415 0.750000 0.250000 Rb\n0.156585 0.250000 0.250000 Rb\n0.197732 0.897869 0.854078 B\n0.302268 0.102131 0.854078 B\n0.197732 0.602131 0.645922 B\n0.302268 0.397869 0.645922 B\n0.802268 0.102131 0.145922 B\n0.697732 0.897869 0.145922 B\n0.802268 0.397869 0.354078 B\n0.697732 0.602131 0.354078 B\n0.456668 0.276288 0.930401 S\n0.043332 0.723712 0.930401 S\n0.456668 0.223712 0.569599 S\n0.043332 0.776288 0.569599 S\n0.543332 0.723712 0.069599 S\n0.956668 0.276288 0.069599 S\n0.543332 0.776288 0.430401 S\n0.956668 0.223712 0.430401 S\n0.490266 0.933616 0.797758 S\n0.009734 0.066384 0.797758 S\n0.490266 0.566384 0.702242 S\n0.009734 0.433616 0.702242 S\n0.509734 0.066384 0.202242 S\n0.990266 0.933616 0.202242 S\n0.509734 0.433616 0.297758 S\n0.990266 0.566384 0.297758 S\n0.750000 0.000000 0.107949 O\n0.750000 0.500000 0.392051 O\n0.250000 0.000000 0.892051 O\n0.250000 0.500000 0.607949 O\n0.184652 0.778062 0.884572 O\n0.315348 0.221938 0.884572 O\n0.184652 0.721938 0.615428 O\n0.315348 0.278062 0.615428 O\n0.815348 0.221938 0.115428 O\n0.684652 0.778062 0.115428 O\n0.815348 0.278062 0.384572 O\n0.684652 0.721938 0.384572 O\n0.462348 0.070373 0.819674 O\n0.037652 0.929627 0.819674 O\n0.462348 0.429627 0.680326 O\n0.037652 0.570373 0.680326 O\n0.537652 0.929627 0.180326 O\n0.962348 0.070373 0.180326 O\n0.537652 0.570373 0.319674 O\n0.962348 0.429627 0.319674 O\n0.319345 0.874977 0.797528 O\n0.180655 0.125023 0.797528 O\n0.319345 0.625023 0.702472 O\n0.180655 0.374977 0.702472 O\n0.680655 0.125023 0.202472 O\n0.819345 0.874977 0.202472 O\n0.680655 0.374977 0.297528 O\n0.819345 0.625023 0.297528 O\n0.622124 0.613460 0.042637 O\n0.877876 0.386540 0.042637 O\n0.622124 0.886540 0.457363 O\n0.877876 0.113460 0.457363 O\n0.377876 0.386540 0.957363 O\n0.122124 0.613460 0.957363 O\n0.377876 0.113460 0.542637 O\n0.122124 0.886540 0.542637 O\n0.508556 0.818640 0.020804 O\n0.991444 0.181360 0.020804 O\n0.508556 0.681360 0.479196 O\n0.991444 0.318640 0.479196 O\n0.491444 0.181360 0.979196 O\n0.008556 0.818640 0.979196 O\n0.491444 0.318640 0.520804 O\n0.008556 0.681360 0.520804 O\n0.596781 0.305270 0.889249 O\n0.903219 0.694730 0.889249 O\n0.596781 0.194730 0.610751 O\n0.903219 0.805270 0.610751 O\n0.403219 0.694730 0.110751 O\n0.096781 0.305270 0.110751 O\n0.403219 0.805270 0.389249 O\n0.096781 0.194730 0.389249 O\n0.595610 0.872272 0.844162 O\n0.904390 0.127728 0.844162 O\n0.595610 0.627728 0.655838 O\n0.904390 0.372272 0.655838 O\n0.404390 0.127728 0.155838 O\n0.095610 0.872272 0.155838 O\n0.404390 0.372272 0.344162 O\n0.095610 0.627728 0.344162 O\n0.551920 0.564259 0.767550 O\n0.948080 0.435741 0.767550 O\n0.551920 0.935741 0.732450 O\n0.948080 0.064259 0.732450 O\n0.448080 0.435741 0.232450 O\n0.051920 0.564259 0.232450 O\n0.448080 0.064259 0.267550 O\n0.051920 0.935741 0.267550 O\n","nsites":108,"nelements":4,"elements":["Rb","B","S","O"],"chemical_system":"B-O-Rb-S","density":2.755673843692338,"density_atomic":0.05866718334435937,"volume":1840.8928781542363,"volume_molar":10.264922255857723,"formula_full":"Rb16 B8 S16 O68","formula_reduced":"Rb4B2S4O17","formula_anonymous":"A2B4C4D17","energy":-715.05773584,"energy_per_atom":-6.620904961481481,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-668.34173584,"band_gap":5.153700000000001,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0348216,"is_theoretical":false,"updated_at":"2021-11-28T01:36:46.650000Z","spacegroup":52}]}