{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-nelements&page=68","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-nelements&page=66","results":[{"id":"mp-1233908","created_at":"2022-09-04T14:40:16.919893Z","structure_string":"Sr2 Mg1 Zn2 Sn2 P4 O16\n1.0\n5.244805 0.027275 -1.113131\n-1.301053 6.900996 -2.191959\n0.235020 0.931896 10.728448\nSr Mg Zn Sn P O\n2 1 2 2 4 16\ndirect\n0.218850 0.780719 0.016094 Sr\n0.773680 0.191631 0.946759 Sr\n0.428877 0.025638 0.330165 Mg\n0.026137 0.431746 0.694009 Zn\n0.966483 0.567868 0.259308 Zn\n0.667989 0.892078 0.608509 Sn\n0.256741 0.299918 0.506233 Sn\n0.350547 0.373282 0.209854 P\n0.619173 0.606684 0.783145 P\n0.819388 0.941321 0.221611 P\n0.199442 0.029579 0.754856 P\n0.855394 0.535596 0.856111 O\n0.624863 0.436339 0.194984 O\n0.679122 0.824576 0.796701 O\n0.965639 0.146260 0.733858 O\n0.379578 0.560358 0.836551 O\n0.090819 0.833101 0.661264 O\n0.834041 0.122289 0.329460 O\n0.266784 0.036735 0.901466 O\n0.311231 0.159746 0.193599 O\n0.817032 0.958360 0.081707 O\n0.145882 0.435017 0.108761 O\n0.285138 0.475876 0.345993 O\n0.595829 0.512447 0.634764 O\n0.563450 0.817892 0.220655 O\n0.056926 0.836171 0.263055 O\n0.439062 0.122473 0.716777 O\n","nsites":27,"nelements":6,"elements":["Sr","Mg","Zn","Sn","P","O"],"chemical_system":"Mg-O-P-Sn-Sr-Zn","density":3.909232798697513,"density_atomic":0.0670733162373388,"volume":402.5445812826751,"volume_molar":8.978444928368633,"formula_full":"Sr2 Mg1 Zn2 Sn2 P4 O16","formula_reduced":"Sr2MgZn2Sn2(PO4)4","formula_anonymous":"AB2C2D2E4F16","energy":-185.88588613,"energy_per_atom":-6.884662449259259,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-174.89388613,"band_gap":2.2433,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:34:54.230000Z","spacegroup":1},{"id":"mp-1213279","created_at":"2022-09-04T14:40:16.578499Z","structure_string":"H20 Pb4 C8 S4 N24 Cl4\n1.0\n11.932608 0.000000 0.000000\n0.000000 7.596597 0.000000\n0.000000 2.502514 9.344454\nH Pb C S N Cl\n20 4 8 4 24 4\ndirect\n0.578274 0.849285 0.849397 H\n0.421726 0.150715 0.150603 H\n0.078274 0.650715 0.150603 H\n0.921726 0.349285 0.849397 H\n0.694855 0.921978 0.075469 H\n0.305145 0.078022 0.924531 H\n0.194855 0.578022 0.924531 H\n0.805145 0.421978 0.075469 H\n0.398482 0.356220 0.039929 H\n0.601518 0.643780 0.960071 H\n0.898482 0.143780 0.960071 H\n0.101518 0.856220 0.039929 H\n0.900571 0.756080 0.055249 H\n0.099429 0.243920 0.944751 H\n0.400571 0.743920 0.944751 H\n0.599429 0.256080 0.055249 H\n0.627327 0.806233 0.220598 H\n0.372673 0.193767 0.779402 H\n0.127327 0.693767 0.779402 H\n0.872673 0.306233 0.220598 H\n0.655167 0.562708 0.659291 Pb\n0.344833 0.437292 0.340709 Pb\n0.155167 0.937292 0.340709 Pb\n0.844833 0.062708 0.659291 Pb\n0.896053 0.857547 0.234469 C\n0.103947 0.142453 0.765531 C\n0.396053 0.642453 0.765531 C\n0.603947 0.357547 0.234469 C\n0.766723 0.903486 0.384475 C\n0.233277 0.096514 0.615525 C\n0.266723 0.596514 0.615525 C\n0.733277 0.403486 0.384475 C\n0.637974 0.912972 0.461142 S\n0.362026 0.087028 0.538858 S\n0.137974 0.587028 0.538858 S\n0.862026 0.412972 0.461142 S\n0.701905 0.813344 0.165522 N\n0.298095 0.186656 0.834478 N\n0.201905 0.686656 0.834478 N\n0.798095 0.313344 0.165522 N\n0.947845 0.906315 0.340717 N\n0.052155 0.093685 0.659283 N\n0.447845 0.593685 0.659283 N\n0.552155 0.406315 0.340717 N\n0.783023 0.857870 0.255394 N\n0.216977 0.142130 0.744606 N\n0.283023 0.642130 0.744606 N\n0.716977 0.357870 0.255394 N\n0.945665 0.823672 0.117225 N\n0.054335 0.176328 0.882775 N\n0.445665 0.676328 0.882775 N\n0.554335 0.323672 0.117225 N\n0.437859 0.288429 0.132357 N\n0.562141 0.711571 0.867643 N\n0.937859 0.211571 0.867643 N\n0.062141 0.788429 0.132357 N\n0.866440 0.932133 0.435536 N\n0.133560 0.067867 0.564464 N\n0.366440 0.567867 0.564464 N\n0.633560 0.432133 0.435536 N\n0.353706 0.842569 0.138680 Cl\n0.646294 0.157431 0.861320 Cl\n0.853706 0.657431 0.861320 Cl\n0.146294 0.342569 0.138680 Cl\n","nsites":64,"nelements":6,"elements":["H","Pb","C","S","N","Cl"],"chemical_system":"C-Cl-H-N-Pb-S","density":3.041095895259829,"density_atomic":0.07555645653423355,"volume":847.048722712433,"volume_molar":7.97038537305075,"formula_full":"H20 Pb4 C8 S4 N24 Cl4","formula_reduced":"H5PbC2SN6Cl","formula_anonymous":"ABCD2E5F6","energy":-398.11809504,"energy_per_atom":-6.220595235,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-384.98609504,"band_gap":3.0812,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0044348,"is_theoretical":true,"updated_at":"2021-11-28T01:34:55.001000Z","spacegroup":14},{"id":"mp-759852","created_at":"2022-09-04T14:41:54.488318Z","structure_string":"Li3 V3 Cr3 P6 O24 F6\n1.0\n-7.333602 0.000000 0.000000\n-0.365825 -7.934248 0.000000\n2.689115 3.834370 9.145628\nLi V Cr P O F\n3 3 3 6 24 6\ndirect\n0.682736 0.930020 0.501187 Li\n0.982957 0.402519 0.163485 Li\n0.649473 0.737788 0.833317 Li\n0.009694 0.999252 0.000339 V\n0.331061 0.666422 0.332692 V\n0.664052 0.333057 0.665586 V\n0.496605 0.499583 0.001945 Cr\n0.167731 0.833302 0.666369 Cr\n0.834616 0.166487 0.333204 Cr\n0.431662 0.931306 0.184290 P\n0.903889 0.737903 0.149127 P\n0.238220 0.401753 0.482766 P\n0.758957 0.597352 0.518141 P\n0.090637 0.266922 0.850145 P\n0.577444 0.068879 0.815530 P\n0.457364 0.763612 0.053693 O\n0.887143 0.782959 0.012170 O\n0.105938 0.664511 0.193054 O\n0.442119 0.883440 0.320448 O\n0.878537 0.902859 0.280335 O\n0.773593 0.568325 0.110497 O\n0.225679 0.448660 0.344985 O\n0.559013 0.672062 0.470174 O\n0.441757 0.902488 0.775623 O\n0.224340 0.995074 0.136884 O\n0.892097 0.765178 0.557424 O\n0.216873 0.571810 0.612674 O\n0.788892 0.430560 0.391079 O\n0.102823 0.239120 0.441635 O\n0.775339 0.990489 0.862982 O\n0.564672 0.095259 0.225013 O\n0.443289 0.334777 0.529494 O\n0.759084 0.560404 0.656364 O\n0.229445 0.427674 0.893315 O\n0.117139 0.095182 0.724526 O\n0.575581 0.104920 0.676009 O\n0.887954 0.335307 0.799564 O\n0.085143 0.226770 0.988133 O\n0.552054 0.238195 0.941847 O\n0.225424 0.829101 0.486836 F\n0.439318 0.502664 0.179841 F\n0.109842 0.836158 0.844982 F\n0.895704 0.170563 0.155945 F\n0.559463 0.503705 0.823513 F\n0.772886 0.161912 0.510021 F\n","nsites":45,"nelements":6,"elements":["Li","V","Cr","P","O","F"],"chemical_system":"Cr-F-Li-O-P-V","density":3.1623990146286847,"density_atomic":0.08456212218129329,"volume":532.1531536723287,"volume_molar":7.121558216205943,"formula_full":"Li3 V3 Cr3 P6 O24 F6","formula_reduced":"LiVCrP2(O4F)2","formula_anonymous":"ABCD2E2F8","energy":-347.31474687,"energy_per_atom":-7.718105486000001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-316.95774687,"band_gap":1.1289999999999998,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":12.000927,"is_theoretical":true,"updated_at":"2021-11-28T01:35:36.127000Z","spacegroup":1},{"id":"mp-1197279","created_at":"2022-09-04T14:39:26.581189Z","structure_string":"Hg8 H96 C96 S16 N16 O32\n1.0\n-15.842175 -0.000000 0.000000\n0.000000 15.842175 0.000000\n7.921087 -7.921087 -14.063797\nHg H C S N O\n8 96 96 16 16 32\ndirect\n0.000000 -0.000000 0.500000 Hg\n0.000000 0.500000 0.500000 Hg\n0.000000 0.500000 0.000000 Hg\n0.500000 -0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n0.500000 -0.000000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.000000 -0.000000 0.000000 Hg\n0.788831 0.191264 0.624399 H\n0.335568 0.691264 0.624399 H\n0.933135 0.835568 0.124399 H\n0.691264 0.335568 0.124399 H\n0.211169 0.808736 0.375601 H\n0.664432 0.308736 0.375601 H\n0.066865 0.164432 0.875601 H\n0.308736 0.664432 0.875601 H\n0.288831 0.433135 0.624399 H\n0.835568 0.933135 0.624399 H\n0.433135 0.288831 0.124399 H\n0.191264 0.788831 0.124399 H\n0.711169 0.566865 0.375601 H\n0.164432 0.066865 0.375601 H\n0.566865 0.711169 0.875601 H\n0.808736 0.211169 0.875601 H\n0.706628 0.262164 0.590937 H\n0.384309 0.762164 0.590937 H\n0.828773 0.884309 0.090937 H\n0.762164 0.384309 0.090937 H\n0.293372 0.737836 0.409063 H\n0.615691 0.237836 0.409063 H\n0.171227 0.115691 0.909063 H\n0.237836 0.615691 0.909063 H\n0.206628 0.328773 0.590937 H\n0.884309 0.828773 0.590937 H\n0.328773 0.206628 0.090937 H\n0.262164 0.706628 0.090937 H\n0.793372 0.671227 0.409063 H\n0.115691 0.171227 0.409063 H\n0.671227 0.793372 0.909063 H\n0.737836 0.293372 0.909063 H\n0.780433 0.297530 0.713296 H\n0.432863 0.797530 0.713296 H\n0.915766 0.932863 0.213296 H\n0.797530 0.432863 0.213296 H\n0.219567 0.702470 0.286704 H\n0.567137 0.202470 0.286704 H\n0.084234 0.067137 0.786704 H\n0.202470 0.567137 0.786704 H\n0.280433 0.415766 0.713296 H\n0.932863 0.915766 0.713296 H\n0.415766 0.280433 0.213296 H\n0.297530 0.780433 0.213296 H\n0.719567 0.584234 0.286704 H\n0.067137 0.084234 0.286704 H\n0.584234 0.719567 0.786704 H\n0.702470 0.219567 0.786704 H\n0.903398 0.459970 0.671946 H\n0.268548 0.959970 0.671946 H\n0.711976 0.768548 0.171946 H\n0.959970 0.268548 0.171946 H\n0.096602 0.540030 0.328054 H\n0.731452 0.040030 0.328054 H\n0.288024 0.231452 0.828054 H\n0.040030 0.731452 0.828054 H\n0.403398 0.211976 0.671946 H\n0.768548 0.711976 0.671946 H\n0.211976 0.403398 0.171946 H\n0.459970 0.903398 0.171946 H\n0.596602 0.788024 0.328054 H\n0.231452 0.288024 0.328054 H\n0.788024 0.596602 0.828054 H\n0.540030 0.096602 0.828054 H\n0.864038 0.462430 0.752494 H\n0.388456 0.962430 0.752494 H\n0.790064 0.888456 0.252494 H\n0.962430 0.388456 0.252494 H\n0.135962 0.537570 0.247506 H\n0.611544 0.037570 0.247506 H\n0.209936 0.111544 0.747506 H\n0.037570 0.611544 0.747506 H\n0.364038 0.290064 0.752494 H\n0.888456 0.790064 0.752494 H\n0.290064 0.364038 0.252494 H\n0.462430 0.864038 0.252494 H\n0.635962 0.709936 0.247506 H\n0.111544 0.209936 0.247506 H\n0.709936 0.635962 0.747506 H\n0.537570 0.135962 0.747506 H\n0.776525 0.426843 0.632865 H\n0.356340 0.926843 0.632865 H\n0.706022 0.856340 0.132865 H\n0.926843 0.356340 0.132865 H\n0.223475 0.573157 0.367135 H\n0.643660 0.073157 0.367135 H\n0.293978 0.143660 0.867135 H\n0.073157 0.643660 0.867135 H\n0.276525 0.206022 0.632865 H\n0.856340 0.706022 0.632865 H\n0.206022 0.276525 0.132865 H\n0.426843 0.776525 0.132865 H\n0.723475 0.793978 0.367135 H\n0.143660 0.293978 0.367135 H\n0.793978 0.723475 0.867135 H\n0.573157 0.223475 0.867135 H\n0.948432 0.198153 0.603542 C\n0.155109 0.698153 0.603542 C\n0.905388 0.655109 0.103542 C\n0.698153 0.155109 0.103542 C\n0.051568 0.801847 0.396458 C\n0.844891 0.301847 0.396458 C\n0.094612 0.344891 0.896458 C\n0.301847 0.844891 0.896458 C\n0.448432 0.405388 0.603542 C\n0.655109 0.905388 0.603542 C\n0.405388 0.448432 0.103542 C\n0.198153 0.948432 0.103542 C\n0.551568 0.594612 0.396458 C\n0.344891 0.094612 0.396458 C\n0.594612 0.551568 0.896458 C\n0.801847 0.051568 0.896458 C\n0.923331 0.289436 0.632814 C\n0.209483 0.789436 0.632814 C\n0.843378 0.709483 0.132814 C\n0.789436 0.209483 0.132814 C\n0.076669 0.710564 0.367186 C\n0.790517 0.210564 0.367186 C\n0.156622 0.290517 0.867186 C\n0.210564 0.790517 0.867186 C\n0.423331 0.343378 0.632814 C\n0.709483 0.843378 0.632814 C\n0.343378 0.423331 0.132814 C\n0.289436 0.923331 0.132814 C\n0.576669 0.656622 0.367186 C\n0.290517 0.156622 0.367186 C\n0.656622 0.576669 0.867186 C\n0.710564 0.076669 0.867186 C\n0.008192 0.335065 0.634644 C\n0.126452 0.835065 0.634644 C\n0.799578 0.626452 0.134644 C\n0.835065 0.126452 0.134644 C\n0.991808 0.664935 0.365356 C\n0.873548 0.164935 0.365356 C\n0.200422 0.373548 0.865356 C\n0.164935 0.873548 0.865356 C\n0.508192 0.299578 0.634644 C\n0.626452 0.799578 0.634644 C\n0.299578 0.508192 0.134644 C\n0.335065 0.008192 0.134644 C\n0.491808 0.700422 0.365356 C\n0.373548 0.200422 0.365356 C\n0.700422 0.491808 0.865356 C\n0.664935 0.991808 0.865356 C\n0.033040 0.236516 0.604657 C\n0.071617 0.736516 0.604657 C\n0.868142 0.571617 0.104657 C\n0.736516 0.071617 0.104657 C\n0.966960 0.763484 0.395343 C\n0.928383 0.263484 0.395343 C\n0.131858 0.428383 0.895343 C\n0.263484 0.928383 0.895343 C\n0.533040 0.368142 0.604657 C\n0.571617 0.868142 0.604657 C\n0.368142 0.533040 0.104657 C\n0.236516 0.033040 0.104657 C\n0.466960 0.631858 0.395343 C\n0.428383 0.131858 0.395343 C\n0.631858 0.466960 0.895343 C\n0.763484 0.966960 0.895343 C\n0.778019 0.264584 0.644030 C\n0.366011 0.764584 0.644030 C\n0.879446 0.866011 0.144030 C\n0.764584 0.366011 0.144030 C\n0.221981 0.735416 0.355970 C\n0.633989 0.235416 0.355970 C\n0.120554 0.133989 0.855970 C\n0.235416 0.633989 0.855970 C\n0.278019 0.379446 0.644030 C\n0.866011 0.879446 0.644030 C\n0.379446 0.278019 0.144030 C\n0.264584 0.778019 0.144030 C\n0.721981 0.620554 0.355970 C\n0.133989 0.120554 0.355970 C\n0.620554 0.721981 0.855970 C\n0.735416 0.221981 0.855970 C\n0.849794 0.424758 0.678570 C\n0.328775 0.924758 0.678570 C\n0.753811 0.828775 0.178570 C\n0.924758 0.328775 0.178570 C\n0.150206 0.575242 0.321430 C\n0.671225 0.075242 0.321430 C\n0.246189 0.171225 0.821430 C\n0.075242 0.671225 0.821430 C\n0.349794 0.253811 0.678570 C\n0.828775 0.753811 0.678570 C\n0.253811 0.349794 0.178570 C\n0.424758 0.849794 0.178570 C\n0.650206 0.746189 0.321430 C\n0.171225 0.246189 0.321430 C\n0.746189 0.650206 0.821430 C\n0.575242 0.150206 0.821430 C\n0.903598 0.083016 0.572178 S\n0.168579 0.583016 0.572178 S\n0.989161 0.668579 0.072178 S\n0.583016 0.168579 0.072178 S\n0.096402 0.916984 0.427822 S\n0.831421 0.416984 0.427822 S\n0.010839 0.331421 0.927822 S\n0.416984 0.831421 0.927822 S\n0.403599 0.489161 0.572178 S\n0.668579 0.989161 0.572178 S\n0.489161 0.403599 0.072178 S\n0.083016 0.903598 0.072178 S\n0.596402 0.510839 0.427822 S\n0.331421 0.010839 0.427822 S\n0.510839 0.596402 0.927822 S\n0.916984 0.096402 0.927822 S\n0.853909 0.323521 0.649871 N\n0.295962 0.823521 0.649871 N\n0.826350 0.795962 0.149871 N\n0.823521 0.295962 0.149871 N\n0.146091 0.676479 0.350129 N\n0.704038 0.176479 0.350129 N\n0.173650 0.204038 0.850129 N\n0.176479 0.704038 0.850129 N\n0.353909 0.326350 0.649871 N\n0.795962 0.826350 0.649871 N\n0.326350 0.353909 0.149871 N\n0.323521 0.853909 0.149871 N\n0.646091 0.673650 0.350129 N\n0.204038 0.173650 0.350129 N\n0.673650 0.646091 0.850129 N\n0.676479 0.146091 0.850129 N\n0.039196 0.415625 0.650923 O\n0.111727 0.915625 0.650923 O\n0.735298 0.611727 0.150923 O\n0.915625 0.111727 0.150923 O\n0.960804 0.584375 0.349077 O\n0.888273 0.084375 0.349077 O\n0.264702 0.388273 0.849077 O\n0.084375 0.888273 0.849077 O\n0.539196 0.235298 0.650923 O\n0.611727 0.735298 0.650923 O\n0.235298 0.539196 0.150923 O\n0.415625 0.039196 0.150923 O\n0.460804 0.764702 0.349077 O\n0.388273 0.264702 0.349077 O\n0.764702 0.460804 0.849077 O\n0.584375 0.960804 0.849077 O\n0.094237 0.198357 0.585374 O\n0.991137 0.698357 0.585374 O\n0.887017 0.491137 0.085374 O\n0.698357 0.991137 0.085374 O\n0.905763 0.801643 0.414626 O\n0.008863 0.301643 0.414626 O\n0.112983 0.508863 0.914626 O\n0.301643 0.008863 0.914626 O\n0.594237 0.387017 0.585374 O\n0.491137 0.887017 0.585374 O\n0.387017 0.594237 0.085374 O\n0.198357 0.094237 0.085374 O\n0.405763 0.612983 0.414626 O\n0.508863 0.112983 0.414626 O\n0.612983 0.405763 0.914626 O\n0.801643 0.905763 0.914626 O\n","nsites":264,"nelements":6,"elements":["Hg","H","C","S","N","O"],"chemical_system":"C-H-Hg-N-O-S","density":1.9305714486618288,"density_atomic":0.07479485507339195,"volume":3529.654542962237,"volume_molar":8.051544125716688,"formula_full":"Hg8 H96 C96 S16 N16 O32","formula_reduced":"HgH12C12S2(NO2)2","formula_anonymous":"AB2C2D4E12F12","energy":-1655.33161996,"energy_per_atom":-6.270195530151515,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1619.52361996,"band_gap":2.1789,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":4e-07,"is_theoretical":false,"updated_at":"2021-11-28T01:34:28.454000Z","spacegroup":142},{"id":"mp-1173851","created_at":"2022-09-04T14:41:56.667109Z","structure_string":"Na2 V9 Mo1 H35 N4 O38\n1.0\n9.098219 0.000000 0.000000\n-4.539610 9.670952 0.000000\n-0.510290 -3.962144 10.524504\nNa V Mo H N O\n2 9 1 35 4 38\ndirect\n0.900274 0.335392 0.375286 Na\n0.097008 0.664743 0.624020 Na\n0.661071 0.784250 0.998751 V\n0.479753 0.505493 0.246663 V\n0.193469 0.220898 0.732282 V\n0.465287 0.786267 0.222815 V\n0.319879 0.501345 0.979567 V\n0.678028 0.498861 0.019267 V\n0.539242 0.218442 0.774808 V\n0.811530 0.786637 0.260103 V\n0.527925 0.502445 0.756288 V\n0.329779 0.210300 0.000613 Mo\n0.604738 0.748324 0.610421 H\n0.678558 0.850083 0.515814 H\n0.631666 0.926154 0.653281 H\n0.480466 0.795210 0.533162 H\n0.140385 0.242485 0.263724 H\n0.255556 0.493287 0.451479 H\n0.221869 0.437979 0.564867 H\n0.976954 0.095997 0.203242 H\n0.388789 0.764641 0.834402 H\n0.396971 0.918096 0.842664 H\n0.249042 0.808483 0.433509 H\n0.109721 0.513306 0.228924 H\n0.834621 0.099712 0.951982 H\n0.853063 0.223437 0.088294 H\n0.033051 0.452903 0.782379 H\n0.154261 0.731486 0.040927 H\n0.287609 0.925711 0.568420 H\n0.721359 0.080046 0.429355 H\n0.853318 0.261995 0.957951 H\n0.963460 0.551378 0.224994 H\n0.153427 0.774481 0.909224 H\n0.161055 0.895926 0.048425 H\n0.871172 0.465605 0.755212 H\n0.739316 0.176507 0.568727 H\n0.604586 0.078735 0.162186 H\n0.985239 0.736664 0.977418 H\n0.617089 0.232524 0.168604 H\n0.026843 0.921851 0.788293 H\n0.782881 0.564479 0.434142 H\n0.739306 0.507593 0.545803 H\n0.866219 0.771808 0.751230 H\n0.520007 0.209874 0.469058 H\n0.381224 0.080274 0.342222 H\n0.316931 0.145501 0.474032 H\n0.398989 0.255083 0.386949 H\n0.600182 0.828880 0.578394 N\n0.893374 0.210147 0.004378 N\n0.112768 0.784552 0.994778 N\n0.402866 0.173515 0.418139 N\n0.840286 0.863485 0.127886 O\n0.603665 0.608154 0.669998 O\n0.552780 0.615599 0.101437 O\n0.719559 0.877349 0.903346 O\n0.676530 0.874877 0.320790 O\n0.315815 0.370473 0.667873 O\n0.285550 0.381569 0.086226 O\n0.442139 0.618772 0.882178 O\n0.545135 0.864960 0.097469 O\n0.396257 0.635262 0.294762 O\n0.026897 0.190673 0.274177 O\n0.018939 0.119895 0.632181 O\n0.268022 0.629158 0.076598 O\n0.185858 0.485539 0.515079 O\n0.152767 0.375455 0.854837 O\n0.376697 0.886381 0.293212 O\n0.327023 0.810481 0.806585 O\n0.273767 0.825604 0.524147 O\n0.019681 0.514962 0.272235 O\n0.988968 0.509846 0.752081 O\n0.731904 0.176670 0.481777 O\n0.644144 0.181628 0.218651 O\n0.624451 0.115461 0.703579 O\n0.850058 0.623857 0.139495 O\n0.816451 0.519083 0.487685 O\n0.726128 0.369759 0.919899 O\n0.987496 0.884755 0.358488 O\n0.984260 0.814272 0.749835 O\n0.608677 0.367718 0.703906 O\n0.451843 0.130669 0.900335 O\n0.556087 0.375453 0.116177 O\n0.714112 0.616686 0.913258 O\n0.691146 0.632814 0.328267 O\n0.326574 0.127717 0.678280 O\n0.260064 0.099910 0.092471 O\n0.441983 0.376642 0.895591 O\n0.401907 0.396636 0.330828 O\n0.155303 0.131689 0.864114 O\n","nsites":89,"nelements":6,"elements":["Na","V","Mo","H","N","O"],"chemical_system":"H-Mo-N-Na-O-V","density":2.3305401562085835,"density_atomic":0.09610871153866754,"volume":926.034680677126,"volume_molar":6.265967635594723,"formula_full":"Na2 V9 Mo1 H35 N4 O38","formula_reduced":"Na2V9MoH35(N2O19)2","formula_anonymous":"AB2C4D9E35F38","energy":-573.9581665200001,"energy_per_atom":-6.448968163146068,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-527.90616652,"band_gap":0.8195999999999999,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0003635,"is_theoretical":true,"updated_at":"2021-11-28T01:35:32.988000Z","spacegroup":1},{"id":"mp-1199835","created_at":"2022-09-04T14:41:56.908478Z","structure_string":"Cs4 Fe4 P8 H12 C4 O40\n1.0\n8.011244 0.000000 -1.469170\n0.000000 10.415407 0.000000\n0.022212 0.000000 11.677513\nCs Fe P H C O\n4 4 8 12 4 40\ndirect\n0.053104 0.826757 0.662912 Cs\n0.553104 0.673243 0.162912 Cs\n0.946896 0.173243 0.337088 Cs\n0.446896 0.326757 0.837088 Cs\n0.043870 0.235012 0.999489 Fe\n0.543870 0.264988 0.499489 Fe\n0.956130 0.764988 0.000511 Fe\n0.456130 0.735012 0.500511 Fe\n0.852862 0.199717 0.720122 P\n0.352862 0.300283 0.220122 P\n0.147138 0.800283 0.279878 P\n0.647138 0.699717 0.779878 P\n0.250328 0.977086 0.956615 P\n0.750328 0.522914 0.456615 P\n0.749672 0.022914 0.043385 P\n0.249672 0.477086 0.543385 P\n0.774133 0.025546 0.791423 H\n0.274133 0.474454 0.291423 H\n0.225867 0.974454 0.208577 H\n0.725867 0.525546 0.708577 H\n0.047657 0.296803 0.638839 H\n0.547657 0.203197 0.138839 H\n0.952343 0.703197 0.361161 H\n0.452343 0.796803 0.861161 H\n0.456724 0.997146 0.106583 H\n0.956724 0.502854 0.606583 H\n0.543276 0.002854 0.893417 H\n0.043276 0.497146 0.393417 H\n0.923181 0.491254 0.029181 C\n0.423181 0.008746 0.529181 C\n0.076819 0.508746 0.970819 C\n0.576819 0.991254 0.470819 C\n0.900795 0.255336 0.841933 O\n0.400795 0.244664 0.341933 O\n0.099205 0.744664 0.158067 O\n0.599205 0.755336 0.658067 O\n0.691420 0.261680 0.657477 O\n0.191420 0.238320 0.157477 O\n0.308580 0.738320 0.342523 O\n0.808580 0.761680 0.842523 O\n0.831306 0.047979 0.725602 O\n0.331306 0.452021 0.225602 O\n0.168694 0.952021 0.274398 O\n0.668694 0.547979 0.774398 O\n0.996930 0.208529 0.646219 O\n0.496930 0.291471 0.146219 O\n0.003070 0.791471 0.353781 O\n0.503070 0.708529 0.853781 O\n0.093616 0.893158 0.938647 O\n0.593616 0.606842 0.438647 O\n0.906384 0.106842 0.061353 O\n0.406384 0.393158 0.561353 O\n0.207063 0.120820 0.939767 O\n0.707063 0.379180 0.439767 O\n0.792937 0.879180 0.060233 O\n0.292937 0.620820 0.560233 O\n0.372008 0.936786 0.876014 O\n0.872008 0.563214 0.376014 O\n0.627992 0.063214 0.123986 O\n0.127992 0.436786 0.623986 O\n0.340417 0.954181 0.089758 O\n0.840417 0.545819 0.589758 O\n0.659583 0.045819 0.910242 O\n0.159583 0.454181 0.410242 O\n0.889007 0.378374 0.056344 O\n0.389007 0.121626 0.556344 O\n0.110993 0.621626 0.943656 O\n0.610993 0.878374 0.443656 O\n0.156922 0.407404 0.955022 O\n0.656922 0.092596 0.455022 O\n0.843078 0.592596 0.044978 O\n0.343078 0.907404 0.544978 O\n","nsites":72,"nelements":6,"elements":["Cs","Fe","P","H","C","O"],"chemical_system":"C-Cs-Fe-H-O-P","density":2.9010935786984935,"density_atomic":0.07386768104325919,"volume":974.7158565575461,"volume_molar":8.152605679435434,"formula_full":"Cs4 Fe4 P8 H12 C4 O40","formula_reduced":"CsFeP2H3CO10","formula_anonymous":"ABCD2E3F10","energy":-506.37561618,"energy_per_atom":-7.0329946691666665,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-469.87161618,"band_gap":2.6647,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":19.9981671,"is_theoretical":true,"updated_at":"2021-11-28T01:35:35.311000Z","spacegroup":14},{"id":"mp-1203787","created_at":"2022-09-04T14:41:56.926973Z","structure_string":"Ca24 Mn4 Be16 Si24 H4 O96\n1.0\n9.910064 0.000000 0.000000\n0.000000 13.707659 0.000000\n0.000000 0.000000 13.954856\nCa Mn Be Si H O\n24 4 16 24 4 96\ndirect\n0.496369 0.888110 0.383714 Ca\n0.996369 0.611890 0.116286 Ca\n0.503631 0.111890 0.883714 Ca\n0.003631 0.388110 0.616286 Ca\n0.503631 0.111890 0.616286 Ca\n0.003631 0.388110 0.883714 Ca\n0.496369 0.888110 0.116286 Ca\n0.996369 0.611890 0.383714 Ca\n0.009631 0.183999 0.388233 Ca\n0.509631 0.316001 0.111767 Ca\n0.990369 0.816001 0.888233 Ca\n0.490369 0.683999 0.611767 Ca\n0.990369 0.816001 0.611767 Ca\n0.490369 0.683999 0.888233 Ca\n0.009631 0.183999 0.111767 Ca\n0.509631 0.316001 0.388233 Ca\n0.999495 0.910117 0.392122 Ca\n0.499495 0.589883 0.107878 Ca\n0.000505 0.089883 0.892122 Ca\n0.500505 0.410117 0.607878 Ca\n0.000505 0.089883 0.607878 Ca\n0.500505 0.410117 0.892122 Ca\n0.999495 0.910117 0.107878 Ca\n0.499495 0.589883 0.392122 Ca\n0.499333 0.105099 0.250000 Mn\n0.999333 0.394901 0.250000 Mn\n0.500667 0.894901 0.750000 Mn\n0.000667 0.605099 0.750000 Mn\n0.737273 0.098310 0.415708 Be\n0.237273 0.401690 0.084292 Be\n0.262727 0.901690 0.915708 Be\n0.762727 0.598310 0.584292 Be\n0.262727 0.901690 0.584292 Be\n0.762727 0.598310 0.915708 Be\n0.737273 0.098310 0.084292 Be\n0.237273 0.401690 0.415708 Be\n0.762286 0.961660 0.750000 Be\n0.262286 0.538340 0.750000 Be\n0.237714 0.038340 0.250000 Be\n0.737714 0.461660 0.250000 Be\n0.767526 0.771446 0.250000 Be\n0.267526 0.728554 0.250000 Be\n0.232474 0.228554 0.750000 Be\n0.732474 0.271446 0.750000 Be\n0.728255 0.242700 0.250000 Si\n0.228255 0.257300 0.250000 Si\n0.271745 0.757300 0.750000 Si\n0.771745 0.742700 0.750000 Si\n0.782818 0.984714 0.250000 Si\n0.282818 0.515286 0.250000 Si\n0.217182 0.015286 0.750000 Si\n0.717182 0.484714 0.750000 Si\n0.714590 0.950551 0.548876 Si\n0.214590 0.549449 0.951124 Si\n0.285410 0.049449 0.048876 Si\n0.785410 0.450551 0.451124 Si\n0.285410 0.049449 0.451124 Si\n0.785410 0.450551 0.048876 Si\n0.714590 0.950551 0.951124 Si\n0.214590 0.549449 0.548876 Si\n0.733189 0.751544 0.452191 Si\n0.233189 0.748456 0.047809 Si\n0.266811 0.248456 0.952191 Si\n0.766811 0.251544 0.547809 Si\n0.266811 0.248456 0.547809 Si\n0.766811 0.251544 0.952191 Si\n0.733189 0.751544 0.047809 Si\n0.233189 0.748456 0.452191 Si\n0.679577 0.613329 0.250000 H\n0.179577 0.886671 0.250000 H\n0.320423 0.386671 0.750000 H\n0.820423 0.113329 0.750000 H\n0.657670 0.841404 0.514459 O\n0.157670 0.658596 0.985541 O\n0.342330 0.158596 0.014459 O\n0.842330 0.341404 0.485541 O\n0.342330 0.158596 0.485541 O\n0.842330 0.341404 0.014459 O\n0.657670 0.841404 0.985541 O\n0.157670 0.658596 0.514459 O\n0.895779 0.758650 0.456426 O\n0.395779 0.741350 0.043574 O\n0.104221 0.241350 0.956426 O\n0.604221 0.258650 0.543574 O\n0.104221 0.241350 0.543574 O\n0.604221 0.258650 0.956426 O\n0.895779 0.758650 0.043574 O\n0.395779 0.741350 0.456426 O\n0.669246 0.654668 0.504436 O\n0.169246 0.845332 0.995564 O\n0.330754 0.345332 0.004436 O\n0.830754 0.154668 0.495564 O\n0.330754 0.345332 0.495564 O\n0.830754 0.154668 0.004436 O\n0.669246 0.654668 0.995564 O\n0.169246 0.845332 0.504436 O\n0.668266 0.759911 0.344698 O\n0.168266 0.740089 0.155302 O\n0.331734 0.240089 0.844698 O\n0.831734 0.259911 0.655302 O\n0.331734 0.240089 0.655302 O\n0.831734 0.259911 0.844698 O\n0.668266 0.759911 0.155302 O\n0.168266 0.740089 0.344698 O\n0.638209 0.026957 0.475883 O\n0.138209 0.473043 0.024117 O\n0.361791 0.973043 0.975883 O\n0.861791 0.526957 0.524117 O\n0.361791 0.973043 0.524117 O\n0.861791 0.526957 0.975883 O\n0.638209 0.026957 0.024117 O\n0.138209 0.473043 0.475883 O\n0.653320 0.968821 0.657884 O\n0.153320 0.531179 0.842116 O\n0.346680 0.031179 0.157884 O\n0.846680 0.468821 0.342116 O\n0.346680 0.031179 0.342116 O\n0.846680 0.468821 0.157884 O\n0.653320 0.968821 0.842116 O\n0.153320 0.531179 0.657884 O\n0.878016 0.949902 0.547551 O\n0.378016 0.550098 0.952449 O\n0.121984 0.050098 0.047551 O\n0.621984 0.449902 0.452449 O\n0.121984 0.050098 0.452449 O\n0.621984 0.449902 0.047551 O\n0.878016 0.949902 0.952449 O\n0.378016 0.550098 0.547551 O\n0.660834 0.183118 0.343114 O\n0.160834 0.316882 0.156886 O\n0.339166 0.816882 0.843114 O\n0.839166 0.683118 0.656886 O\n0.339166 0.816882 0.656886 O\n0.839166 0.683118 0.843114 O\n0.660834 0.183118 0.156886 O\n0.160834 0.316882 0.343114 O\n0.842226 0.039657 0.346322 O\n0.342226 0.460343 0.153678 O\n0.157774 0.960343 0.846322 O\n0.657774 0.539657 0.653678 O\n0.157774 0.960343 0.653678 O\n0.657774 0.539657 0.846322 O\n0.842226 0.039657 0.153678 O\n0.342226 0.460343 0.346322 O\n0.616325 0.977061 0.250000 O\n0.116325 0.522939 0.250000 O\n0.383675 0.022939 0.750000 O\n0.883675 0.477061 0.750000 O\n0.659668 0.352893 0.250000 O\n0.159668 0.147107 0.250000 O\n0.340332 0.647107 0.750000 O\n0.840332 0.852893 0.750000 O\n0.892796 0.253204 0.250000 O\n0.392796 0.246796 0.250000 O\n0.107204 0.746796 0.750000 O\n0.607204 0.753204 0.750000 O\n0.851025 0.874857 0.250000 O\n0.351025 0.625143 0.250000 O\n0.148975 0.125143 0.750000 O\n0.648975 0.374857 0.750000 O\n0.868763 0.050779 0.750000 O\n0.368763 0.449221 0.750000 O\n0.131237 0.949221 0.250000 O\n0.631237 0.550779 0.250000 O\n0.617885 0.183101 0.750000 O\n0.117885 0.316899 0.750000 O\n0.382115 0.816899 0.250000 O\n0.882115 0.683101 0.250000 O\n","nsites":168,"nelements":6,"elements":["Ca","Mn","Be","Si","H","O"],"chemical_system":"Be-Ca-H-Mn-O-Si","density":3.1007607896594176,"density_atomic":0.08862253548981694,"volume":1895.6803602093266,"volume_molar":6.7952702173500406,"formula_full":"Ca24 Mn4 Be16 Si24 H4 O96","formula_reduced":"Ca6MnBe4Si6HO24","formula_anonymous":"ABC4D6E6F24","energy":-1297.46148403,"energy_per_atom":-7.7229850239880955,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1224.83748403,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":22.8950735,"is_theoretical":false,"updated_at":"2021-11-28T01:35:34.743000Z","spacegroup":62},{"id":"mp-1176585","created_at":"2022-09-04T14:39:28.581943Z","structure_string":"Na10 Li2 Fe4 P4 C4 O28\n1.0\n6.742650 0.000000 0.000000\n0.058487 8.916207 0.000000\n0.010363 0.199358 10.363924\nNa Li Fe P C O\n10 2 4 4 4 28\ndirect\n0.749214 0.917209 0.120216 Na\n0.755335 0.918684 0.618062 Na\n0.997577 0.735023 0.377388 Na\n0.501018 0.735716 0.377228 Na\n0.995775 0.737846 0.874132 Na\n0.505440 0.736848 0.874624 Na\n0.495343 0.262648 0.123573 Na\n0.002599 0.262930 0.125217 Na\n0.499157 0.261330 0.625617 Na\n0.241680 0.083698 0.877088 Na\n0.027071 0.281527 0.613108 Li\n0.243388 0.095608 0.376210 Li\n0.247930 0.646033 0.109249 Fe\n0.251557 0.644013 0.615580 Fe\n0.754128 0.347663 0.392946 Fe\n0.752567 0.354530 0.884449 Fe\n0.748240 0.583619 0.146812 P\n0.757812 0.584551 0.647888 P\n0.251715 0.408457 0.357946 P\n0.246028 0.409764 0.850953 P\n0.248809 0.938383 0.144763 C\n0.240683 0.955577 0.624043 C\n0.750735 0.057345 0.364264 C\n0.750151 0.060766 0.864154 C\n0.748029 0.913030 0.354690 O\n0.748154 0.916439 0.853870 O\n0.247624 0.889917 0.026506 O\n0.249223 0.911559 0.505534 O\n0.246860 0.840153 0.239177 O\n0.252314 0.854489 0.718490 O\n0.933354 0.678903 0.106829 O\n0.562237 0.680570 0.108618 O\n0.936570 0.685609 0.609341 O\n0.568142 0.672138 0.604637 O\n0.749674 0.558122 0.296612 O\n0.249912 0.561152 0.426413 O\n0.753531 0.564333 0.798512 O\n0.252044 0.567905 0.911079 O\n0.746357 0.431085 0.079367 O\n0.243944 0.435517 0.208894 O\n0.773242 0.426600 0.587760 O\n0.230008 0.429311 0.699942 O\n0.439230 0.312317 0.392704 O\n0.072704 0.307815 0.401919 O\n0.434399 0.315761 0.884675 O\n0.067203 0.316948 0.901012 O\n0.756625 0.143903 0.261217 O\n0.753514 0.148188 0.762158 O\n0.748280 0.119737 0.476840 O\n0.749285 0.122157 0.977446 O\n0.251729 0.080495 0.169217 O\n0.221862 0.096085 0.651036 O\n","nsites":52,"nelements":6,"elements":["Na","Li","Fe","P","C","O"],"chemical_system":"C-Fe-Li-Na-O-P","density":2.8971829468148074,"density_atomic":0.08345807527891282,"volume":623.0673284306945,"volume_molar":7.215767605320755,"formula_full":"Na10 Li2 Fe4 P4 C4 O28","formula_reduced":"Na5LiFe2P2(CO7)2","formula_anonymous":"AB2C2D2E5F14","energy":-366.81798995,"energy_per_atom":-7.054192114423078,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-338.55798995,"band_gap":3.5469,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":15.9999451,"is_theoretical":true,"updated_at":"2021-11-28T01:34:28.604000Z","spacegroup":1},{"id":"mp-1204228","created_at":"2022-09-04T14:41:59.577216Z","structure_string":"Na8 Li8 Co8 P8 O32 F8\n1.0\n6.352304 0.000000 0.000000\n0.000000 11.023381 0.000000\n0.000000 0.000000 11.457478\nNa Li Co P O F\n8 8 8 8 32 8\ndirect\n0.007996 0.223290 0.653384 Na\n0.492004 0.723290 0.846616 Na\n0.507996 0.776710 0.346616 Na\n0.992004 0.276710 0.153384 Na\n0.992004 0.776710 0.346616 Na\n0.507996 0.276710 0.153384 Na\n0.492004 0.223290 0.653384 Na\n0.007996 0.723290 0.846616 Na\n0.250000 0.273789 0.409655 Li\n0.250000 0.773789 0.090345 Li\n0.750000 0.726211 0.590345 Li\n0.750000 0.226211 0.909655 Li\n0.250000 0.949300 0.731807 Li\n0.250000 0.449300 0.768193 Li\n0.750000 0.050700 0.268193 Li\n0.750000 0.550700 0.231807 Li\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.250000 0.041874 0.257428 P\n0.250000 0.541874 0.242572 P\n0.750000 0.958126 0.742572 P\n0.750000 0.458126 0.757428 P\n0.250000 0.246718 0.921550 P\n0.250000 0.746718 0.578450 P\n0.750000 0.753282 0.078450 P\n0.750000 0.253282 0.421550 P\n0.048128 0.180339 0.964502 O\n0.451872 0.680339 0.535498 O\n0.548128 0.819661 0.035498 O\n0.951872 0.319661 0.464502 O\n0.951872 0.819661 0.035498 O\n0.548128 0.319661 0.464502 O\n0.451872 0.180339 0.964502 O\n0.048128 0.680339 0.535498 O\n0.250000 0.266095 0.790026 O\n0.250000 0.766095 0.709974 O\n0.750000 0.733905 0.209974 O\n0.750000 0.233905 0.290026 O\n0.250000 0.181588 0.258286 O\n0.250000 0.681588 0.241714 O\n0.750000 0.818412 0.741714 O\n0.750000 0.318412 0.758286 O\n0.250000 0.375370 0.983892 O\n0.250000 0.875370 0.516108 O\n0.750000 0.624630 0.016108 O\n0.750000 0.124630 0.483892 O\n0.250000 0.491915 0.371192 O\n0.250000 0.991915 0.128808 O\n0.750000 0.508085 0.628808 O\n0.750000 0.008085 0.871192 O\n0.547412 0.007427 0.680065 O\n0.952588 0.507427 0.819935 O\n0.047412 0.992573 0.319935 O\n0.452588 0.492573 0.180065 O\n0.452588 0.992573 0.319935 O\n0.047412 0.492573 0.180065 O\n0.952588 0.007427 0.680065 O\n0.547412 0.507427 0.819935 O\n0.250000 0.127803 0.526819 F\n0.250000 0.627803 0.973181 F\n0.750000 0.872197 0.473181 F\n0.750000 0.372197 0.026819 F\n0.250000 0.441048 0.606043 F\n0.250000 0.941048 0.893957 F\n0.750000 0.558952 0.393957 F\n0.750000 0.058952 0.106043 F\n","nsites":72,"nelements":6,"elements":["Na","Li","Co","P","O","F"],"chemical_system":"Co-F-Li-Na-O-P","density":3.358490595766199,"density_atomic":0.08974233649853396,"volume":802.2969181460547,"volume_molar":6.710479128319083,"formula_full":"Na8 Li8 Co8 P8 O32 F8","formula_reduced":"NaLiCoPO4F","formula_anonymous":"ABCDEF4","energy":-466.00142338,"energy_per_atom":-6.472241991388889,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-427.21742338,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.4751633,"is_theoretical":false,"updated_at":"2021-11-28T01:35:35.924000Z","spacegroup":62},{"id":"mp-1200272","created_at":"2022-09-04T14:39:29.262159Z","structure_string":"Li2 Yb2 Si12 H108 C36 N6\n1.0\n9.345849 0.000000 0.000000\n-2.621926 12.000159 0.000000\n-1.672024 -2.335899 16.922864\nLi Yb Si H C N\n2 2 12 108 36 6\ndirect\n0.324576 0.351921 0.292760 Li\n0.675424 0.648079 0.707240 Li\n0.265065 0.110947 0.251221 Yb\n0.734935 0.889053 0.748779 Yb\n0.351204 0.859769 0.174817 Si\n0.648796 0.140231 0.825183 Si\n0.081711 0.834934 0.260553 Si\n0.918289 0.165066 0.739447 Si\n0.525904 0.361352 0.185981 Si\n0.474096 0.638648 0.814019 Si\n0.217267 0.254126 0.106570 Si\n0.782733 0.745874 0.893430 Si\n0.361335 0.201152 0.439555 Si\n0.638665 0.798848 0.560445 Si\n0.115336 0.310633 0.395679 Si\n0.884664 0.689367 0.604321 Si\n0.233716 0.834192 0.033314 H\n0.766284 0.165808 0.966686 H\n0.371992 0.756145 0.044849 H\n0.628008 0.243855 0.955151 H\n0.194447 0.704292 0.072011 H\n0.805553 0.295708 0.927989 H\n0.361927 0.680624 0.233291 H\n0.638073 0.319376 0.766709 H\n0.527731 0.735222 0.194944 H\n0.472269 0.264778 0.805056 H\n0.493832 0.797067 0.287781 H\n0.506168 0.202933 0.712219 H\n0.468807 0.046123 0.133763 H\n0.531193 0.953877 0.866237 H\n0.572424 0.019057 0.219484 H\n0.427576 0.980943 0.780516 H\n0.585716 0.951041 0.125054 H\n0.414284 0.048959 0.874946 H\n0.031565 0.632797 0.194691 H\n0.968435 0.367203 0.805309 H\n0.869187 0.670977 0.221709 H\n0.130813 0.329023 0.778291 H\n0.940419 0.712690 0.134978 H\n0.059581 0.287310 0.865022 H\n0.213431 0.854186 0.398847 H\n0.786569 0.145814 0.601153 H\n0.040634 0.756087 0.387221 H\n0.959366 0.243913 0.612779 H\n0.194377 0.716378 0.349280 H\n0.805623 0.283622 0.650720 H\n0.993546 0.998277 0.326772 H\n0.006454 0.001723 0.673228 H\n0.902970 0.955122 0.228315 H\n0.097030 0.044878 0.771685 H\n0.848431 0.877185 0.305304 H\n0.151569 0.122815 0.694696 H\n0.669214 0.233989 0.120586 H\n0.330786 0.766011 0.879414 H\n0.786113 0.347219 0.185759 H\n0.213887 0.652781 0.814241 H\n0.685616 0.229379 0.223921 H\n0.314384 0.770621 0.776079 H\n0.568340 0.410407 0.336996 H\n0.431660 0.589593 0.663004 H\n0.690360 0.502840 0.290031 H\n0.309640 0.497160 0.709969 H\n0.509944 0.521562 0.292300 H\n0.490056 0.478438 0.707700 H\n0.528481 0.415101 0.048093 H\n0.471519 0.584899 0.951907 H\n0.470514 0.517803 0.111036 H\n0.529486 0.482197 0.888964 H\n0.658732 0.511534 0.118287 H\n0.341268 0.488466 0.881713 H\n0.215837 0.436303 0.052034 H\n0.784163 0.563697 0.947966 H\n0.035962 0.351323 0.045667 H\n0.964038 0.648677 0.954333 H\n0.121047 0.432133 0.136539 H\n0.878953 0.567867 0.863461 H\n0.356368 0.248807 0.987733 H\n0.643632 0.751193 0.012267 H\n0.303256 0.112566 0.015642 H\n0.696744 0.887434 0.984358 H\n0.170825 0.172631 0.964959 H\n0.829175 0.827369 0.035041 H\n0.072092 0.059214 0.127330 H\n0.927908 0.940786 0.872670 H\n0.016128 0.168490 0.187680 H\n0.983872 0.831510 0.812320 H\n0.958582 0.139859 0.085930 H\n0.041418 0.860141 0.914070 H\n0.456870 0.388799 0.526943 H\n0.543130 0.611201 0.473057 H\n0.548666 0.285138 0.555945 H\n0.451334 0.714862 0.444055 H\n0.597270 0.352535 0.473546 H\n0.402730 0.647465 0.526454 H\n0.538181 0.152612 0.344691 H\n0.461819 0.847388 0.655309 H\n0.554978 0.090916 0.431218 H\n0.445022 0.909084 0.568782 H\n0.407836 0.027080 0.357220 H\n0.592164 0.972920 0.642780 H\n0.194409 0.159718 0.545428 H\n0.805591 0.840282 0.454572 H\n0.178103 0.038393 0.476060 H\n0.821897 0.961607 0.523940 H\n0.335247 0.084203 0.548598 H\n0.664753 0.915797 0.451402 H\n0.078105 0.389358 0.265633 H\n0.921895 0.610642 0.734367 H\n0.017973 0.465565 0.344113 H\n0.982027 0.534435 0.655887 H\n0.207100 0.491176 0.336301 H\n0.792900 0.508824 0.663699 H\n0.887188 0.171727 0.326174 H\n0.112812 0.828273 0.673826 H\n0.913381 0.158068 0.428081 H\n0.086619 0.841932 0.571919 H\n0.844546 0.272225 0.397731 H\n0.155454 0.727775 0.602269 H\n0.240812 0.465874 0.506541 H\n0.759188 0.534126 0.493459 H\n0.049912 0.417673 0.512252 H\n0.950088 0.582327 0.487748 H\n0.175775 0.339665 0.545893 H\n0.824225 0.660335 0.454107 H\n0.280115 0.781256 0.071987 C\n0.719885 0.218744 0.928013 C\n0.441347 0.758869 0.227819 C\n0.558653 0.241131 0.772181 C\n0.508001 0.979864 0.162150 C\n0.491999 0.020136 0.837850 C\n0.971974 0.700944 0.196530 C\n0.028026 0.299056 0.803470 C\n0.137980 0.786017 0.357769 C\n0.862020 0.213983 0.642231 C\n0.944796 0.924512 0.281999 C\n0.055204 0.075488 0.718001 C\n0.680076 0.285354 0.178531 C\n0.319924 0.714646 0.821469 C\n0.574668 0.456545 0.285245 C\n0.425332 0.543455 0.714755 C\n0.545125 0.460016 0.108692 C\n0.454875 0.539984 0.891308 C\n0.141868 0.380321 0.084068 C\n0.858132 0.619679 0.915932 C\n0.267508 0.191406 0.010315 C\n0.732492 0.808594 0.989685 C\n0.054261 0.145645 0.130479 C\n0.945739 0.854355 0.869521 C\n0.503216 0.318300 0.504332 C\n0.496784 0.681700 0.495668 C\n0.472744 0.109692 0.387123 C\n0.527256 0.890308 0.612877 C\n0.256984 0.113319 0.508350 C\n0.743016 0.886681 0.491650 C\n0.105868 0.423307 0.328891 C\n0.894132 0.576693 0.671109 C\n0.922996 0.219322 0.385705 C\n0.077004 0.780678 0.614295 C\n0.150476 0.390200 0.499552 C\n0.849524 0.609800 0.500448 C\n0.225409 0.915589 0.222956 N\n0.774591 0.084411 0.777044 N\n0.352951 0.274647 0.186643 N\n0.647049 0.725353 0.813357 N\n0.249372 0.241460 0.366736 N\n0.750628 0.758540 0.633264 N\n","nsites":166,"nelements":6,"elements":["Li","Yb","Si","H","C","N"],"chemical_system":"C-H-Li-N-Si-Yb","density":1.1568842797511147,"density_atomic":0.08746382446076999,"volume":1897.927526304955,"volume_molar":6.885293202221109,"formula_full":"Li2 Yb2 Si12 H108 C36 N6","formula_reduced":"LiYbSi6H54(C6N)3","formula_anonymous":"ABC3D6E18F54","energy":-869.4886110000001,"energy_per_atom":-5.237883198795181,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-867.322611,"band_gap":3.2962,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.1478039,"is_theoretical":false,"updated_at":"2021-11-28T01:34:26.819000Z","spacegroup":2},{"id":"mp-1180029","created_at":"2022-09-04T14:40:16.429812Z","structure_string":"Pb1 C6 S6 N12 Cl2 O8\n1.0\n11.666306 0.071737 -1.598830\n-4.284055 10.651287 -2.626788\n-0.321493 -0.124696 6.094045\nPb C S N Cl O\n1 6 6 12 2 8\ndirect\n0.000000 0.000000 0.000000 Pb\n0.640191 0.087817 0.047977 C\n0.359809 0.912183 0.952023 C\n0.727815 0.742409 0.595051 C\n0.272185 0.257591 0.404949 C\n0.056056 0.689115 0.814936 C\n0.943944 0.310885 0.185064 C\n0.739942 0.917896 0.032468 S\n0.260058 0.082104 0.967532 S\n0.897494 0.887493 0.464194 S\n0.102506 0.112507 0.535806 S\n0.002540 0.742624 0.018990 S\n0.997460 0.257376 0.981010 S\n0.577558 0.144797 0.096779 N\n0.422442 0.855203 0.903221 N\n0.722330 0.040465 0.002779 N\n0.277670 0.959535 0.997221 N\n0.771278 0.764424 0.424564 N\n0.228722 0.235576 0.575436 N\n0.682580 0.722703 0.749639 N\n0.317420 0.277297 0.250361 N\n0.086818 0.594651 0.690210 N\n0.913182 0.405349 0.309790 N\n0.105454 0.695389 0.625441 N\n0.894546 0.304611 0.374559 N\n0.645818 0.389007 0.766821 Cl\n0.354182 0.610993 0.233179 Cl\n0.582563 0.436065 0.599404 O\n0.417437 0.563935 0.400596 O\n0.605079 0.252336 0.663211 O\n0.394921 0.747664 0.336789 O\n0.781100 0.449357 0.817337 O\n0.218900 0.550643 0.182663 O\n0.607095 0.413366 0.980398 O\n0.392905 0.586634 0.019602 O\n","nsites":35,"nelements":6,"elements":["Pb","C","S","N","Cl","O"],"chemical_system":"C-Cl-N-O-Pb-S","density":1.8591722037015626,"density_atomic":0.04672670602750061,"volume":749.0363215288713,"volume_molar":12.888006178855662,"formula_full":"Pb1 C6 S6 N12 Cl2 O8","formula_reduced":"PbC6S6N12(ClO4)2","formula_anonymous":"AB2C6D6E8F12","energy":-210.64208769,"energy_per_atom":-6.018345362571429,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-203.91808769,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":2.0035969,"is_theoretical":true,"updated_at":"2021-11-28T01:34:48.230000Z","spacegroup":2},{"id":"mp-1233826","created_at":"2022-09-04T14:40:16.723337Z","structure_string":"Mg1 Cd4 Cu4 As4 H4 O20\n1.0\n0.223629 -0.028826 6.237906\n7.977364 -0.331800 0.271473\n-0.414670 9.271333 -0.043524\nMg Cd Cu As H O\n1 4 4 4 4 20\ndirect\n0.593871 0.277249 0.032729 Mg\n0.373248 0.611490 0.330388 Cd\n0.205357 0.084037 0.204575 Cd\n0.738748 0.449191 0.672905 Cd\n0.781690 0.881566 0.812173 Cd\n0.388212 0.672140 0.959915 Cu\n0.003114 0.008865 0.512841 Cu\n0.005175 0.480224 0.016952 Cu\n0.498170 0.000221 0.515228 Cu\n0.228863 0.628554 0.639544 As\n0.259129 0.081904 0.860500 As\n0.774356 0.360375 0.346937 As\n0.723042 0.876699 0.151161 As\n0.115018 0.729159 0.148153 H\n0.241101 0.246211 0.484609 H\n0.884643 0.248402 0.852927 H\n0.777926 0.768946 0.506803 H\n0.542950 0.345907 0.240092 O\n0.961882 0.881814 0.245070 O\n0.001477 0.635189 0.745699 O\n0.478319 0.051096 0.748096 O\n0.455988 0.630155 0.753787 O\n0.019303 0.091072 0.765533 O\n0.982453 0.328024 0.226153 O\n0.506185 0.887574 0.268067 O\n0.259755 0.453620 0.519924 O\n0.242640 0.931256 0.982267 O\n0.728620 0.559724 0.436807 O\n0.709336 0.039025 0.037592 O\n0.233248 0.793890 0.529232 O\n0.286144 0.268566 0.970540 O\n0.783637 0.230936 0.489531 O\n0.721437 0.698427 0.027564 O\n0.205621 0.623387 0.117103 O\n0.245885 0.123481 0.451075 O\n0.800028 0.353964 0.894589 O\n0.764261 0.881946 0.560081 O\n","nsites":37,"nelements":6,"elements":["Mg","Cd","Cu","As","H","O"],"chemical_system":"As-Cd-Cu-H-Mg-O","density":4.880640842603726,"density_atomic":0.08044599980687854,"volume":459.9358586980519,"volume_molar":7.485941842300376,"formula_full":"Mg1 Cd4 Cu4 As4 H4 O20","formula_reduced":"MgCd4Cu4As4(HO5)4","formula_anonymous":"AB4C4D4E4F20","energy":-207.66044049,"energy_per_atom":-5.612444337567568,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-193.92044049,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.5230401,"is_theoretical":true,"updated_at":"2021-11-28T01:34:49.322000Z","spacegroup":1}]}