{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=nelements&page=12148","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=nelements&page=12146","results":[{"id":"mp-1233795","created_at":"2022-09-04T14:41:27.916866Z","structure_string":"Mg1 Cr2 Fe3 Ni1 P6 O24\n1.0\n8.599666 -0.050180 -0.035154\n4.287373 7.455447 -0.035018\n4.287696 2.463983 7.035662\nMg Cr Fe Ni P O\n1 2 3 1 6 24\ndirect\n0.375361 0.374826 0.374882 Mg\n0.000291 0.000142 0.000200 Cr\n0.508047 0.507869 0.507806 Cr\n0.131604 0.131461 0.131475 Fe\n0.249200 0.249179 0.249218 Fe\n0.656247 0.656063 0.656072 Fe\n0.857640 0.857372 0.857229 Ni\n0.051795 0.753384 0.463056 P\n0.463271 0.051336 0.753474 P\n0.753748 0.463003 0.051240 P\n0.256723 0.559161 0.950148 P\n0.559270 0.950188 0.256592 P\n0.950244 0.256669 0.559209 P\n0.121168 0.319598 0.490813 O\n0.319694 0.490779 0.121053 O\n0.062053 0.892212 0.251358 O\n0.490922 0.121012 0.319604 O\n0.996025 0.852398 0.594776 O\n0.258619 0.606856 0.450889 O\n0.251530 0.061832 0.892271 O\n0.451325 0.258171 0.606915 O\n0.193520 0.392143 0.003666 O\n0.607280 0.451009 0.258090 O\n0.104056 0.756528 0.938498 O\n0.392171 0.003677 0.193453 O\n0.595060 0.995200 0.852542 O\n0.892499 0.251217 0.061802 O\n0.414620 0.570175 0.753158 O\n0.852880 0.594804 0.994713 O\n0.570267 0.753180 0.414496 O\n0.756684 0.938479 0.103955 O\n0.753298 0.414636 0.570185 O\n0.003611 0.193547 0.392140 O\n0.521658 0.911529 0.656961 O\n0.938550 0.103993 0.756590 O\n0.657011 0.521281 0.911541 O\n0.911742 0.656965 0.521808 O\n","nsites":37,"nelements":6,"elements":["Mg","Cr","Fe","Ni","P","O"],"chemical_system":"Cr-Fe-Mg-Ni-O-P","density":3.3801300335132956,"density_atomic":0.08147939895790644,"volume":454.10251515373585,"volume_molar":7.390998015475216,"formula_full":"Mg1 Cr2 Fe3 Ni1 P6 O24","formula_reduced":"MgCr2Fe3Ni(PO4)6","formula_anonymous":"ABC2D3E6F24","energy":-290.12108401,"energy_per_atom":-7.841110378648649,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-260.32608401,"band_gap":1.6805,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":18.0000003,"is_theoretical":true,"updated_at":"2021-11-28T01:35:21.676000Z","spacegroup":146},{"id":"mp-534782","created_at":"2022-09-04T14:41:27.621490Z","structure_string":"Ca18 Nd2 Si3 P9 O48 F3\n1.0\n13.896482 0.000000 0.000000\n0.000000 9.537998 0.000000\n0.000000 4.762760 8.306908\nCa Nd Si P O F\n18 2 3 9 48 3\ndirect\n0.249941 0.002395 0.754307 Ca\n0.750059 0.002395 0.754307 Ca\n0.250440 0.242325 0.000671 Ca\n0.749560 0.242325 0.000671 Ca\n0.375136 0.660490 0.675134 Ca\n0.875744 0.666156 0.669894 Ca\n0.124256 0.666156 0.669894 Ca\n0.624864 0.660490 0.675134 Ca\n0.500000 0.276992 0.726738 Ca\n0.250276 0.755133 0.245711 Ca\n0.749724 0.755133 0.245711 Ca\n0.122131 0.326408 0.332150 Ca\n0.624467 0.330116 0.332805 Ca\n0.877869 0.326408 0.332150 Ca\n0.375533 0.330116 0.332805 Ca\n0.500000 0.715388 0.005578 Ca\n0.000000 0.004877 0.259625 Ca\n0.500000 0.014147 0.271789 Ca\n0.000000 0.240669 0.752965 Nd\n0.000000 0.749628 0.002018 Nd\n0.000000 0.393162 0.971206 Si\n0.500000 0.380953 0.974595 Si\n0.000000 0.975149 0.635441 Si\n0.500000 0.972220 0.646263 P\n0.251759 0.376698 0.592908 P\n0.748241 0.376698 0.592908 P\n0.000000 0.636173 0.389529 P\n0.500000 0.648408 0.379580 P\n0.249982 0.026228 0.374711 P\n0.750018 0.026228 0.374711 P\n0.251234 0.596654 0.029949 P\n0.748766 0.596654 0.029949 P\n0.907706 0.919556 0.761618 O\n0.411069 0.919676 0.759547 O\n0.092294 0.919556 0.761618 O\n0.588931 0.919676 0.759547 O\n0.251137 0.667070 0.845425 O\n0.748863 0.667070 0.845425 O\n0.000000 0.593678 0.873992 O\n0.500000 0.581742 0.870243 O\n0.093288 0.336469 0.904171 O\n0.593210 0.317896 0.914996 O\n0.906712 0.336469 0.904171 O\n0.406790 0.317896 0.914996 O\n0.000000 0.873015 0.539576 O\n0.500000 0.877107 0.551602 O\n0.252279 0.495318 0.658464 O\n0.747721 0.495318 0.658464 O\n0.251141 0.841154 0.490200 O\n0.748859 0.841154 0.490200 O\n0.000000 0.535412 0.577930 O\n0.500000 0.556687 0.568451 O\n0.341749 0.265990 0.644516 O\n0.837260 0.262144 0.656946 O\n0.658251 0.265990 0.644516 O\n0.162740 0.262144 0.656946 O\n0.910189 0.746976 0.332836 O\n0.411283 0.762067 0.317646 O\n0.089811 0.746976 0.332836 O\n0.588717 0.762067 0.317646 O\n0.247687 0.468607 0.405351 O\n0.752313 0.468607 0.405351 O\n0.000000 0.172060 0.518656 O\n0.500000 0.156141 0.524288 O\n0.000000 0.522834 0.316078 O\n0.500000 0.523099 0.320898 O\n0.248532 0.120172 0.469718 O\n0.751468 0.120172 0.469718 O\n0.340405 0.652754 0.086546 O\n0.838645 0.655613 0.084021 O\n0.161355 0.655613 0.084021 O\n0.659595 0.652754 0.086546 O\n0.750281 0.408649 0.122274 O\n0.249719 0.408649 0.122274 O\n0.000000 0.317995 0.165861 O\n0.500000 0.317586 0.169072 O\n0.161225 0.079961 0.261475 O\n0.659572 0.083174 0.265084 O\n0.340428 0.083174 0.265084 O\n0.838775 0.079961 0.261475 O\n0.251439 0.996617 0.000509 F\n0.748561 0.996617 0.000509 F\n0.000000 0.999942 0.008863 F\n","nsites":83,"nelements":6,"elements":["Ca","Nd","Si","P","O","F"],"chemical_system":"Ca-F-Nd-O-P-Si","density":3.3147482024659185,"density_atomic":0.075383551716003,"volume":1101.035943659048,"volume_molar":7.988666788595441,"formula_full":"Ca18 Nd2 Si3 P9 O48 F3","formula_reduced":"Ca18Nd2Si3P9(O16F)3","formula_anonymous":"A2B3C3D9E18F48","energy":-639.81665013,"energy_per_atom":-7.708634338915663,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-605.45465013,"band_gap":4.4125,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0002095,"is_theoretical":true,"updated_at":"2021-11-28T01:35:17.327000Z","spacegroup":6},{"id":"mp-1235462","created_at":"2022-09-04T14:41:30.251745Z","structure_string":"Ba2 Li1 Sm1 Co1 Cu2 O7\n1.0\n3.866980 0.000000 0.000000\n0.000000 4.034707 0.000000\n0.000000 0.000000 12.599688\nBa Li Sm Co Cu O\n2 1 1 1 2 7\ndirect\n0.500000 0.500000 0.190447 Ba\n0.500000 0.500000 0.767538 Ba\n0.500000 0.000000 0.927857 Li\n0.500000 0.500000 0.484017 Sm\n0.000000 0.000000 0.026784 Co\n0.000000 0.000000 0.360715 Cu\n0.000000 0.000000 0.612056 Cu\n0.500000 0.000000 0.380118 O\n0.500000 0.000000 0.620396 O\n0.000000 0.000000 0.168526 O\n0.000000 0.000000 0.874372 O\n0.000000 0.500000 0.372861 O\n0.000000 0.500000 0.613947 O\n0.000000 0.500000 0.022585 O\n","nsites":14,"nelements":6,"elements":["Ba","Li","Sm","Co","Cu","O"],"chemical_system":"Ba-Co-Cu-Li-O-Sm","density":6.166148184885532,"density_atomic":0.07121710524319963,"volume":196.58198619827826,"volume_molar":8.456031369760064,"formula_full":"Ba2 Li1 Sm1 Co1 Cu2 O7","formula_reduced":"Ba2LiSmCoCu2O7","formula_anonymous":"ABCD2E2F7","energy":-88.96108942000001,"energy_per_atom":-6.3543635300000005,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-82.51408942,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.4622841,"is_theoretical":true,"updated_at":"2021-11-28T01:35:25.151000Z","spacegroup":25},{"id":"mp-684853","created_at":"2022-09-04T14:41:27.824282Z","structure_string":"Ba2 Yb2 Al4 Si3 N10 O4\n1.0\n6.807299 0.000000 0.000000\n-3.016467 6.519538 0.000000\n-0.295941 -1.788352 8.049037\nBa Yb Al Si N O\n2 2 4 3 10 4\ndirect\n0.613857 0.318099 0.154511 Ba\n0.413548 0.760617 0.613435 Ba\n0.653503 0.298204 0.807020 Yb\n0.178858 0.559045 0.209240 Yb\n0.839790 0.172921 0.459618 Al\n0.089296 0.770972 0.913813 Al\n0.545692 0.821601 0.040716 Al\n0.185035 0.385192 0.845923 Al\n0.876348 0.607436 0.500144 Si\n0.963967 0.928620 0.197597 Si\n0.431539 0.283757 0.499088 Si\n0.977434 0.774836 0.348987 N\n0.437622 0.532177 0.008652 N\n0.998741 0.496861 0.948427 N\n0.202892 0.894181 0.382590 N\n0.234931 0.087390 0.338207 N\n0.391647 0.936352 0.940662 N\n0.755555 0.999846 0.233407 N\n0.991755 0.440176 0.434740 N\n0.596367 0.513442 0.452111 N\n0.936323 0.151019 0.690808 N\n0.972701 0.732419 0.696395 O\n0.582470 0.158242 0.536115 O\n0.780722 0.040818 0.780273 O\n0.349406 0.335778 0.679419 O\n","nsites":25,"nelements":6,"elements":["Ba","Yb","Al","Si","N","O"],"chemical_system":"Al-Ba-N-O-Si-Yb","density":4.72744487906436,"density_atomic":0.06998491462731418,"volume":357.2198399202281,"volume_molar":8.604912633057124,"formula_full":"Ba2 Yb2 Al4 Si3 N10 O4","formula_reduced":"Ba2Yb2Al4Si3(N5O2)2","formula_anonymous":"A2B2C3D4E4F10","energy":-173.58254246,"energy_per_atom":-6.943301698400001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-167.22454246,"band_gap":0.1328000000000004,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.999679,"is_theoretical":true,"updated_at":"2021-11-28T01:35:22.025000Z","spacegroup":1},{"id":"mp-1194141","created_at":"2022-09-04T14:41:28.702219Z","structure_string":"Ag2 Sb2 C4 N4 Cl4 F12\n1.0\n7.805005 0.000000 0.000000\n0.000000 9.348960 0.000000\n-4.646806 0.000000 8.177861\nAg Sb C N Cl F\n2 2 4 4 4 12\ndirect\n0.000000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 Sb\n0.000000 0.500000 0.000000 Sb\n0.390247 0.666494 0.552447 C\n0.390247 0.833506 0.052447 C\n0.609753 0.333506 0.447553 C\n0.609753 0.166494 0.947553 C\n0.266079 0.596032 0.550666 N\n0.266079 0.903968 0.050666 N\n0.733921 0.403968 0.449334 N\n0.733921 0.096032 0.949334 N\n0.560972 0.762207 0.553462 Cl\n0.560972 0.737793 0.053462 Cl\n0.439028 0.237793 0.446538 Cl\n0.439028 0.262207 0.946538 Cl\n0.083245 0.954098 0.343950 F\n0.083245 0.545902 0.843950 F\n0.916755 0.045902 0.656050 F\n0.916755 0.454098 0.156050 F\n0.254555 0.948463 0.677510 F\n0.254555 0.551537 0.177510 F\n0.745445 0.051537 0.322490 F\n0.745445 0.448463 0.822490 F\n0.909358 0.806475 0.489472 F\n0.909358 0.693525 0.989472 F\n0.090642 0.193525 0.510528 F\n0.090642 0.306475 0.010528 F\n","nsites":28,"nelements":6,"elements":["Ag","Sb","C","N","Cl","F"],"chemical_system":"Ag-C-Cl-F-N-Sb","density":2.5966286406047057,"density_atomic":0.04692257309977818,"volume":596.7277186709176,"volume_molar":12.834208275821235,"formula_full":"Ag2 Sb2 C4 N4 Cl4 F12","formula_reduced":"AgSbC2N2(ClF3)2","formula_anonymous":"ABC2D2E2F6","energy":-153.91921835,"energy_per_atom":-5.497114941071429,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-144.47521835,"band_gap":3.1523000000000003,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0339608,"is_theoretical":false,"updated_at":"2021-11-28T01:35:24.364000Z","spacegroup":14},{"id":"mp-1197012","created_at":"2022-09-04T14:41:27.776014Z","structure_string":"As4 P4 H4 Cl12 O4 F24\n1.0\n8.657865 0.000000 0.000000\n0.000000 8.819833 0.000000\n0.000000 0.000000 13.137378\nAs P H Cl O F\n4 4 4 12 4 24\ndirect\n0.802173 0.750000 0.440340 As\n0.697827 0.750000 0.940340 As\n0.197827 0.250000 0.559660 As\n0.302173 0.250000 0.059660 As\n0.274773 0.750000 0.224363 P\n0.225227 0.750000 0.724363 P\n0.725227 0.250000 0.775637 P\n0.774773 0.250000 0.275637 P\n0.459109 0.750000 0.095761 H\n0.040891 0.750000 0.595761 H\n0.540891 0.250000 0.904239 H\n0.959109 0.250000 0.404239 H\n0.101092 0.750000 0.128076 Cl\n0.398908 0.750000 0.628076 Cl\n0.898908 0.250000 0.871924 Cl\n0.601092 0.250000 0.371924 Cl\n0.255560 0.571621 0.313157 Cl\n0.244440 0.928379 0.813157 Cl\n0.744440 0.071621 0.686843 Cl\n0.755560 0.428379 0.186843 Cl\n0.744440 0.428379 0.686843 Cl\n0.755560 0.071621 0.186843 Cl\n0.255560 0.928379 0.313157 Cl\n0.244440 0.571621 0.813157 Cl\n0.433039 0.750000 0.173727 O\n0.066961 0.750000 0.673727 O\n0.566961 0.250000 0.826273 O\n0.933039 0.250000 0.326273 O\n0.737144 0.750000 0.568332 F\n0.762856 0.750000 0.068332 F\n0.262856 0.250000 0.431668 F\n0.237144 0.250000 0.931668 F\n0.001288 0.750000 0.492068 F\n0.498712 0.750000 0.992068 F\n0.998712 0.250000 0.507932 F\n0.501288 0.250000 0.007932 F\n0.610975 0.750000 0.395587 F\n0.889025 0.750000 0.895587 F\n0.389025 0.250000 0.604413 F\n0.110975 0.250000 0.104413 F\n0.881601 0.750000 0.317187 F\n0.618399 0.750000 0.817187 F\n0.118399 0.250000 0.682813 F\n0.381601 0.250000 0.182813 F\n0.808657 0.549828 0.441593 F\n0.691343 0.950172 0.941593 F\n0.191343 0.049828 0.558407 F\n0.308657 0.450172 0.058407 F\n0.191343 0.450172 0.558407 F\n0.308657 0.049828 0.058407 F\n0.808657 0.950172 0.441593 F\n0.691343 0.549828 0.941593 F\n","nsites":52,"nelements":6,"elements":["As","P","H","Cl","O","F"],"chemical_system":"As-Cl-F-H-O-P","density":2.2727017734419226,"density_atomic":0.05183504452839564,"volume":1003.1823156149504,"volume_molar":11.617894447261497,"formula_full":"As4 P4 H4 Cl12 O4 F24","formula_reduced":"AsPHCl3OF6","formula_anonymous":"ABCDE3F6","energy":-247.96750599,"energy_per_atom":-4.768605884423077,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-226.76350599000003,"band_gap":4.9259,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":3.32e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:35:19.476000Z","spacegroup":62},{"id":"mp-695946","created_at":"2022-09-04T14:41:34.631067Z","structure_string":"Ni1 H16 C4 S4 N8 Cl2\n1.0\n-4.848866 4.848866 4.519418\n4.848866 -4.848866 4.519418\n4.848866 4.848866 -4.519418\nNi H C S N Cl\n1 16 4 4 8 2\ndirect\n0.000432 0.000432 0.000000 Ni\n0.545635 0.886228 0.351644 H\n0.534584 0.193991 0.648356 H\n0.886228 0.534584 0.340593 H\n0.193991 0.545635 0.659407 H\n0.393565 0.621173 0.216236 H\n0.404937 0.177329 0.783764 H\n0.621173 0.404937 0.227608 H\n0.177329 0.393565 0.772392 H\n0.039543 0.459358 0.019921 H\n0.439438 0.019622 0.980079 H\n0.459358 0.439438 0.419815 H\n0.019622 0.039543 0.580185 H\n0.944743 0.613541 0.993126 H\n0.620415 0.951617 0.006874 H\n0.613541 0.620415 0.668799 H\n0.951617 0.944743 0.331201 H\n0.246716 0.769446 0.175152 C\n0.594294 0.071564 0.824848 C\n0.769446 0.594294 0.522730 C\n0.071564 0.246716 0.477270 C\n0.280407 0.001998 0.220392 S\n0.781606 0.060015 0.779608 S\n0.001998 0.781606 0.721591 S\n0.060015 0.280407 0.278409 S\n0.405718 0.757831 0.261280 N\n0.496551 0.144438 0.738720 N\n0.757831 0.496551 0.352112 N\n0.144438 0.405718 0.647888 N\n0.064787 0.600409 0.054156 N\n0.546253 0.010631 0.945844 N\n0.600409 0.546253 0.535622 N\n0.010631 0.064787 0.464378 N\n0.733500 0.733500 0.000000 Cl\n0.281281 0.281281 0.000000 Cl\n","nsites":35,"nelements":6,"elements":["Ni","H","C","S","N","Cl"],"chemical_system":"C-Cl-H-N-Ni-S","density":1.6958945641334642,"density_atomic":0.08234650611853206,"volume":425.03321209062517,"volume_molar":7.313170945384797,"formula_full":"Ni1 H16 C4 S4 N8 Cl2","formula_reduced":"NiH16C4S4(N4Cl)2","formula_anonymous":"AB2C4D4E8F16","energy":-199.74791063,"energy_per_atom":-5.707083160857143,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-193.61991063,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.9999639,"is_theoretical":false,"updated_at":"2021-11-28T01:35:30.095000Z","spacegroup":79},{"id":"mp-707239","created_at":"2022-09-04T14:41:49.624802Z","structure_string":"H32 C8 Se4 S8 Br8 N16\n1.0\n16.757462 0.000000 0.000000\n0.000000 8.736649 0.000000\n0.000000 4.303511 8.247245\nH C Se S Br N\n32 8 4 8 8 16\ndirect\n0.613348 0.233106 0.450984 H\n0.113348 0.766894 0.049016 H\n0.386652 0.766894 0.549016 H\n0.886652 0.233106 0.950984 H\n0.515766 0.278837 0.488605 H\n0.015766 0.721163 0.011395 H\n0.484234 0.721163 0.511395 H\n0.984234 0.278837 0.988605 H\n0.635845 0.217507 0.193103 H\n0.135845 0.782493 0.306897 H\n0.364155 0.782493 0.806897 H\n0.864155 0.217507 0.693103 H\n0.554042 0.254078 0.066070 H\n0.054042 0.745922 0.433930 H\n0.445958 0.745922 0.933930 H\n0.945958 0.254078 0.566070 H\n0.113425 0.042026 0.559485 H\n0.613425 0.957974 0.940515 H\n0.886575 0.957974 0.440515 H\n0.386575 0.042026 0.059485 H\n0.193480 0.935757 0.535902 H\n0.693480 0.064243 0.964098 H\n0.806520 0.064243 0.464098 H\n0.306520 0.935757 0.035902 H\n0.131913 0.300254 0.326014 H\n0.631913 0.699746 0.173986 H\n0.868087 0.699746 0.673986 H\n0.368087 0.300254 0.826014 H\n0.189368 0.970135 0.699371 H\n0.689368 0.029865 0.800629 H\n0.810632 0.029865 0.300629 H\n0.310632 0.970135 0.199371 H\n0.529141 0.266678 0.276717 C\n0.029141 0.733322 0.223283 C\n0.470859 0.733322 0.723283 C\n0.970859 0.266678 0.776717 C\n0.218810 0.192349 0.473968 C\n0.718810 0.807651 0.026032 C\n0.781190 0.807651 0.526032 C\n0.281190 0.192349 0.973968 C\n0.377724 0.417412 0.371976 Se\n0.877724 0.582588 0.128024 Se\n0.622276 0.582588 0.628024 Se\n0.122276 0.417412 0.871976 Se\n0.429353 0.322235 0.209078 S\n0.929353 0.677765 0.290922 S\n0.570647 0.677765 0.790922 S\n0.070647 0.322235 0.709078 S\n0.316686 0.175374 0.553421 S\n0.816686 0.824626 0.946579 S\n0.683314 0.824626 0.446579 S\n0.183314 0.175374 0.053421 S\n0.486942 0.755159 0.180211 Br\n0.986942 0.244841 0.319789 Br\n0.513058 0.244841 0.819789 Br\n0.013058 0.755159 0.680211 Br\n0.260924 0.789189 0.439046 Br\n0.760924 0.210811 0.060954 Br\n0.739076 0.210811 0.560954 Br\n0.239076 0.789189 0.939046 Br\n0.553906 0.252540 0.417140 N\n0.053906 0.747460 0.082860 N\n0.446094 0.747460 0.582860 N\n0.946094 0.252540 0.917140 N\n0.575565 0.240534 0.175217 N\n0.075565 0.759466 0.324783 N\n0.424435 0.759466 0.824783 N\n0.924435 0.240534 0.675217 N\n0.174778 0.027932 0.574043 N\n0.674778 0.972068 0.925957 N\n0.825222 0.972068 0.425957 N\n0.325222 0.027932 0.074043 N\n0.190451 0.317942 0.351046 N\n0.690451 0.682058 0.148954 N\n0.809549 0.682058 0.648954 N\n0.309549 0.317942 0.851046 N\n","nsites":76,"nelements":6,"elements":["H","C","Se","S","Br","N"],"chemical_system":"Br-C-H-N-S-Se","density":2.1509712952876088,"density_atomic":0.06294359802435114,"volume":1207.4301817096268,"volume_molar":9.567519094904934,"formula_full":"H32 C8 Se4 S8 Br8 N16","formula_reduced":"H8C2SeS2(BrN2)2","formula_anonymous":"AB2C2D2E4F8","energy":-405.64641102,"energy_per_atom":-5.337452776578948,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-391.57441102,"band_gap":2.5463,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0004031,"is_theoretical":false,"updated_at":"2021-11-28T01:35:27.080000Z","spacegroup":14},{"id":"mp-1196128","created_at":"2022-09-04T14:41:46.627284Z","structure_string":"Li1 Al1 H8 C16 O8 F36\n1.0\n-6.749883 6.749883 4.691083\n6.749883 -6.749883 4.691083\n6.749883 6.749883 -4.691083\nLi Al H C O F\n1 1 8 16 8 36\ndirect\n0.750000 0.250000 0.500000 Li\n0.000000 0.000000 0.000000 Al\n0.688928 0.966499 0.475156 H\n0.491343 0.213772 0.524844 H\n0.786228 0.311072 0.277571 H\n0.033501 0.508657 0.722429 H\n0.583732 0.941856 0.333363 H\n0.608492 0.250369 0.666637 H\n0.749631 0.416268 0.358124 H\n0.058144 0.391508 0.641876 H\n0.115235 0.005898 0.764823 C\n0.241075 0.350412 0.235177 C\n0.649588 0.884765 0.890663 C\n0.994102 0.758925 0.109337 C\n0.317351 0.130998 0.852874 C\n0.278124 0.464477 0.147126 C\n0.535523 0.682649 0.813647 C\n0.869002 0.721876 0.186353 C\n0.085511 0.066160 0.645717 C\n0.420443 0.439794 0.354283 C\n0.560206 0.914489 0.980649 C\n0.933840 0.579557 0.019351 C\n0.037991 0.814464 0.692529 C\n0.121935 0.345463 0.307471 C\n0.654537 0.962009 0.776472 C\n0.185536 0.878065 0.223528 C\n0.035181 0.013672 0.846565 O\n0.167107 0.188616 0.153435 O\n0.811384 0.964819 0.978491 O\n0.986328 0.832893 0.021509 O\n0.680605 0.028733 0.423303 O\n0.605430 0.257302 0.576697 O\n0.742698 0.319395 0.348128 O\n0.971267 0.394570 0.651872 O\n0.396986 0.097505 0.785223 F\n0.312282 0.611763 0.214777 F\n0.388237 0.603014 0.700519 F\n0.902495 0.687718 0.299481 F\n0.347740 0.115771 0.976157 F\n0.139614 0.371583 0.023843 F\n0.628417 0.652260 0.768031 F\n0.884229 0.860386 0.231969 F\n0.395530 0.298154 0.881808 F\n0.416346 0.513722 0.118192 F\n0.486278 0.604470 0.902624 F\n0.701846 0.583654 0.097376 F\n0.196929 0.107780 0.581807 F\n0.525972 0.615121 0.418193 F\n0.384879 0.803071 0.910851 F\n0.892220 0.474028 0.089149 F\n0.106847 0.207518 0.699804 F\n0.507714 0.407043 0.300196 F\n0.592957 0.893153 0.100671 F\n0.792482 0.492286 0.899329 F\n0.921299 0.939349 0.544805 F\n0.394544 0.376494 0.455195 F\n0.623506 0.078701 0.018049 F\n0.060651 0.605456 0.981951 F\n0.081317 0.791743 0.583403 F\n0.208339 0.497914 0.416597 F\n0.502086 0.918683 0.710426 F\n0.208257 0.791661 0.289574 F\n0.862941 0.697879 0.644047 F\n0.053832 0.218894 0.355953 F\n0.781106 0.137059 0.834938 F\n0.302121 0.946168 0.165062 F\n0.097575 0.772988 0.786627 F\n0.986360 0.310947 0.213373 F\n0.689053 0.902425 0.675413 F\n0.227012 0.013640 0.324587 F\n","nsites":70,"nelements":6,"elements":["Li","Al","H","C","O","F"],"chemical_system":"Al-C-F-H-Li-O","density":2.0318639010346367,"density_atomic":0.08187898335732635,"volume":854.9202387444708,"volume_molar":7.354928594702868,"formula_full":"Li1 Al1 H8 C16 O8 F36","formula_reduced":"LiAlH8C16(O2F9)4","formula_anonymous":"ABC8D8E16F36","energy":-412.95888367,"energy_per_atom":-5.899412623857143,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-390.83088367,"band_gap":5.8174,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001693,"is_theoretical":false,"updated_at":"2021-11-28T01:35:24.764000Z","spacegroup":82},{"id":"mp-709723","created_at":"2022-09-04T14:41:46.571436Z","structure_string":"Al8 P12 H68 C16 N8 O48\n1.0\n2.538806 9.362435 0.000000\n-2.538806 9.362435 0.000000\n0.000000 5.145878 35.576579\nAl P H C N O\n8 12 68 16 8 48\ndirect\n0.509236 0.069203 0.376233 Al\n0.930797 0.490764 0.123767 Al\n0.490764 0.930797 0.623767 Al\n0.069203 0.509236 0.876233 Al\n0.880504 0.318855 0.395668 Al\n0.681145 0.119496 0.104332 Al\n0.119496 0.681145 0.604332 Al\n0.318855 0.880504 0.895668 Al\n0.756956 0.154423 0.362259 P\n0.845577 0.243044 0.137741 P\n0.243044 0.845577 0.637741 P\n0.154423 0.756956 0.862259 P\n0.437330 0.866716 0.436005 P\n0.133284 0.562671 0.063995 P\n0.562671 0.133284 0.563995 P\n0.866716 0.437329 0.936005 P\n0.954543 0.520722 0.336982 P\n0.479278 0.045457 0.163018 P\n0.045457 0.479278 0.663018 P\n0.520722 0.954543 0.836982 P\n0.338675 0.034863 0.237210 H\n0.965137 0.661325 0.262790 H\n0.661325 0.965137 0.762790 H\n0.034863 0.338675 0.737210 H\n0.120624 0.249717 0.272870 H\n0.750283 0.879376 0.227130 H\n0.879376 0.750283 0.727130 H\n0.249717 0.120624 0.772870 H\n0.686475 0.569525 0.499643 H\n0.430475 0.313525 0.000357 H\n0.313525 0.430475 0.500357 H\n0.569525 0.686475 0.999643 H\n0.029558 0.237646 0.497511 H\n0.762354 0.970442 0.002489 H\n0.970442 0.762354 0.502489 H\n0.237646 0.029558 0.997511 H\n0.358483 0.567873 0.339332 H\n0.432127 0.641517 0.160668 H\n0.641517 0.432127 0.660668 H\n0.567873 0.358483 0.839332 H\n0.884399 0.395829 0.219353 H\n0.604171 0.115601 0.280647 H\n0.115601 0.604171 0.780647 H\n0.395829 0.884399 0.719353 H\n0.828378 0.312813 0.259267 H\n0.687187 0.171622 0.240733 H\n0.171622 0.687187 0.740733 H\n0.312813 0.828378 0.759267 H\n0.064398 0.080134 0.221763 H\n0.919866 0.935602 0.278237 H\n0.935602 0.919866 0.778237 H\n0.080134 0.064398 0.721763 H\n0.507985 0.790824 0.296932 H\n0.209176 0.492015 0.203068 H\n0.492015 0.209176 0.703068 H\n0.790824 0.507985 0.796932 H\n0.440398 0.714949 0.269003 H\n0.285051 0.559602 0.230997 H\n0.559602 0.285051 0.730997 H\n0.714949 0.440398 0.769003 H\n0.206835 0.945002 0.306424 H\n0.054998 0.793165 0.193576 H\n0.793165 0.054998 0.693576 H\n0.945002 0.206835 0.806424 H\n0.936389 0.522430 0.527239 H\n0.477570 0.063611 0.972761 H\n0.063611 0.477570 0.472761 H\n0.522430 0.936389 0.027239 H\n0.080260 0.261835 0.559039 H\n0.738165 0.919740 0.940961 H\n0.919740 0.738165 0.440961 H\n0.261835 0.080260 0.059039 H\n0.720548 0.606513 0.561360 H\n0.393487 0.279452 0.938640 H\n0.279452 0.393487 0.438640 H\n0.606513 0.720548 0.061360 H\n0.770034 0.251942 0.512585 H\n0.748058 0.229966 0.987415 H\n0.229966 0.748058 0.487415 H\n0.251942 0.770034 0.012585 H\n0.620525 0.446501 0.552987 H\n0.553499 0.379475 0.947013 H\n0.379475 0.553499 0.447013 H\n0.446501 0.620525 0.052987 H\n0.977867 0.103299 0.550604 H\n0.896701 0.022133 0.949396 H\n0.022133 0.896701 0.449396 H\n0.103299 0.977867 0.050604 H\n0.979277 0.231356 0.238315 C\n0.768644 0.020723 0.261685 C\n0.020723 0.768644 0.761685 C\n0.231356 0.979277 0.738315 C\n0.348263 0.873588 0.284379 C\n0.126412 0.651737 0.215621 C\n0.651737 0.126412 0.715621 C\n0.873588 0.348263 0.784379 C\n0.901804 0.448400 0.542789 C\n0.551600 0.098196 0.957211 C\n0.098196 0.551600 0.457211 C\n0.448400 0.901804 0.042789 C\n0.801812 0.291516 0.534185 C\n0.708484 0.198188 0.965815 C\n0.198188 0.708484 0.465815 C\n0.291516 0.801812 0.034185 C\n0.200250 0.102799 0.257815 N\n0.897201 0.799750 0.242185 N\n0.799750 0.897201 0.742185 N\n0.102799 0.200250 0.757815 N\n0.854852 0.390198 0.515508 N\n0.609802 0.145148 0.984492 N\n0.145148 0.609802 0.484492 N\n0.390198 0.854852 0.015508 N\n0.034586 0.901665 0.344452 O\n0.098335 0.965414 0.155548 O\n0.965414 0.098335 0.655548 O\n0.901665 0.034586 0.844452 O\n0.360113 0.921072 0.477724 O\n0.078928 0.639887 0.022276 O\n0.639887 0.078928 0.522276 O\n0.921072 0.360113 0.977724 O\n0.694824 0.553051 0.430934 O\n0.446949 0.305176 0.069066 O\n0.305176 0.446949 0.569066 O\n0.553051 0.694824 0.930934 O\n0.172180 0.384993 0.362352 O\n0.615007 0.827820 0.137648 O\n0.827820 0.615007 0.637648 O\n0.384993 0.172180 0.862352 O\n0.045189 0.454851 0.295902 O\n0.545149 0.954811 0.204098 O\n0.954811 0.545149 0.704098 O\n0.454851 0.045189 0.795902 O\n0.884325 0.426285 0.352548 O\n0.573715 0.115675 0.147452 O\n0.115675 0.573715 0.647452 O\n0.426285 0.884325 0.852548 O\n0.211585 0.008175 0.412268 O\n0.991825 0.788415 0.087732 O\n0.788415 0.991825 0.587732 O\n0.008175 0.211585 0.912268 O\n0.640946 0.116041 0.384970 O\n0.883959 0.359054 0.115030 O\n0.359054 0.883959 0.615030 O\n0.116041 0.640946 0.884970 O\n0.509729 0.957611 0.419456 O\n0.042389 0.490271 0.080544 O\n0.490271 0.042389 0.580544 O\n0.957611 0.509729 0.919456 O\n0.694197 0.834543 0.341517 O\n0.165457 0.305803 0.158483 O\n0.305803 0.165457 0.658483 O\n0.834543 0.694197 0.841517 O\n0.739770 0.277537 0.390816 O\n0.722463 0.260230 0.109184 O\n0.260230 0.722463 0.609184 O\n0.277537 0.739770 0.890816 O\n0.548506 0.383228 0.330202 O\n0.616772 0.451494 0.169798 O\n0.451494 0.616772 0.669798 O\n0.383228 0.548506 0.830202 O\n","nsites":160,"nelements":6,"elements":["Al","P","H","C","N","O"],"chemical_system":"Al-C-H-N-O-P","density":1.696871769968278,"density_atomic":0.09460355811553203,"volume":1691.2683115428315,"volume_molar":6.365659896899039,"formula_full":"Al8 P12 H68 C16 N8 O48","formula_reduced":"Al2P3H17C4(NO6)2","formula_anonymous":"A2B2C3D4E12F17","energy":-1008.56778952,"energy_per_atom":-6.3035486845,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-972.70378952,"band_gap":5.226100000000001,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0014279,"is_theoretical":false,"updated_at":"2021-11-28T01:35:23Z","spacegroup":15},{"id":"mp-1199686","created_at":"2022-09-04T14:41:49.600609Z","structure_string":"Mo4 P16 H152 C52 N16 Cl16\n1.0\n-12.957106 0.000000 0.070947\n-0.013964 0.000000 -16.686430\n0.000000 -16.663976 0.000000\nMo P H C N Cl\n4 16 152 52 16 16\ndirect\n0.756233 0.424943 0.751195 Mo\n0.243767 0.075057 0.251195 Mo\n0.243767 0.575057 0.248805 Mo\n0.756233 0.924943 0.748805 Mo\n0.752087 0.629609 0.736883 P\n0.247913 0.870391 0.236883 P\n0.247913 0.370391 0.263117 P\n0.752087 0.129609 0.763117 P\n0.813443 0.398850 0.943085 P\n0.186557 0.101150 0.443085 P\n0.186557 0.601150 0.056915 P\n0.813443 0.898850 0.556915 P\n0.563444 0.382282 0.629473 P\n0.436556 0.117718 0.129473 P\n0.436556 0.617718 0.370527 P\n0.563444 0.882282 0.870527 P\n0.980972 0.393750 0.656713 P\n0.019028 0.106250 0.156713 P\n0.019028 0.606250 0.343287 P\n0.980972 0.893750 0.843287 P\n0.693742 0.644895 0.872823 H\n0.306258 0.855105 0.372823 H\n0.306258 0.355105 0.127177 H\n0.693742 0.144895 0.627177 H\n0.832404 0.650664 0.863286 H\n0.167596 0.849336 0.363286 H\n0.167596 0.349336 0.136714 H\n0.832404 0.150664 0.636714 H\n0.753714 0.734933 0.835135 H\n0.246286 0.765067 0.335135 H\n0.246286 0.265067 0.164865 H\n0.753714 0.234933 0.664865 H\n0.855614 0.651751 0.620747 H\n0.144386 0.848249 0.120747 H\n0.144386 0.348249 0.379253 H\n0.855614 0.151751 0.879253 H\n0.850907 0.738098 0.686130 H\n0.149093 0.761902 0.186130 H\n0.149093 0.261902 0.313870 H\n0.850907 0.238098 0.813870 H\n0.930957 0.654659 0.713277 H\n0.069043 0.845341 0.213277 H\n0.069043 0.345341 0.286723 H\n0.930957 0.154659 0.786723 H\n0.568454 0.645734 0.719969 H\n0.431546 0.854266 0.219969 H\n0.431546 0.354266 0.280031 H\n0.568454 0.145734 0.780031 H\n0.639534 0.735001 0.695214 H\n0.360466 0.764999 0.195214 H\n0.360466 0.264999 0.304786 H\n0.639534 0.235001 0.804786 H\n0.638427 0.651320 0.626736 H\n0.361573 0.848680 0.126736 H\n0.361573 0.348679 0.373264 H\n0.638427 0.151320 0.873264 H\n0.763960 0.265785 0.987967 H\n0.236040 0.234215 0.487967 H\n0.236040 0.734215 0.012033 H\n0.763960 0.765785 0.512033 H\n0.806393 0.330976 0.067847 H\n0.193607 0.169024 0.567847 H\n0.193607 0.669024 0.932153 H\n0.806393 0.830976 0.432153 H\n0.679737 0.341895 0.025425 H\n0.320263 0.158105 0.525425 H\n0.320263 0.658105 0.974575 H\n0.679737 0.841895 0.474575 H\n0.960420 0.318158 0.908015 H\n0.039580 0.181842 0.408015 H\n0.039580 0.681842 0.091985 H\n0.960420 0.818158 0.591985 H\n0.986287 0.424020 0.898581 H\n0.013713 0.075980 0.398581 H\n0.013713 0.575980 0.101419 H\n0.986287 0.924020 0.601419 H\n0.981298 0.378245 0.996632 H\n0.018702 0.121755 0.496632 H\n0.018702 0.621755 0.003368 H\n0.981298 0.878245 0.503368 H\n0.840851 0.540103 0.953965 H\n0.159149 0.959897 0.453965 H\n0.159149 0.459897 0.046035 H\n0.840851 0.040103 0.546035 H\n0.725269 0.508897 0.005763 H\n0.274731 0.991103 0.505763 H\n0.274731 0.491103 0.994237 H\n0.725269 0.008897 0.494237 H\n0.850055 0.489720 0.049541 H\n0.149945 0.010280 0.549541 H\n0.149945 0.510280 0.950459 H\n0.850055 0.989720 0.450459 H\n0.568209 0.523339 0.606848 H\n0.431791 0.976661 0.106848 H\n0.431791 0.476661 0.393152 H\n0.568209 0.023339 0.893152 H\n0.451450 0.477723 0.567645 H\n0.548550 0.022277 0.067645 H\n0.548550 0.522277 0.432355 H\n0.451450 0.977723 0.932355 H\n0.463752 0.495142 0.672866 H\n0.536248 0.004858 0.172866 H\n0.536248 0.504858 0.327134 H\n0.463752 0.995142 0.827134 H\n0.485526 0.251696 0.644842 H\n0.514474 0.248304 0.144842 H\n0.514474 0.748304 0.355158 H\n0.485526 0.751696 0.855158 H\n0.413439 0.327583 0.695337 H\n0.586561 0.172417 0.195337 H\n0.586561 0.672417 0.304663 H\n0.413439 0.827583 0.804663 H\n0.405554 0.320424 0.588622 H\n0.594446 0.179576 0.088622 H\n0.594446 0.679576 0.411378 H\n0.405554 0.820424 0.911378 H\n0.655306 0.299555 0.534566 H\n0.344694 0.200445 0.034566 H\n0.344694 0.700445 0.465434 H\n0.655306 0.799555 0.965434 H\n0.561574 0.361927 0.486720 H\n0.438426 0.138073 0.986720 H\n0.438426 0.638073 0.513280 H\n0.561574 0.861927 0.013280 H\n0.681091 0.404778 0.520211 H\n0.318909 0.095222 0.020211 H\n0.318909 0.595222 0.479789 H\n0.681091 0.904778 0.979789 H\n0.929841 0.505960 0.575760 H\n0.070159 0.994040 0.075760 H\n0.070159 0.494040 0.424240 H\n0.929841 0.005960 0.924240 H\n0.999914 0.534490 0.664561 H\n0.000086 0.965510 0.164561 H\n0.000086 0.465510 0.335439 H\n0.999914 0.034490 0.835439 H\n0.068729 0.493630 0.579650 H\n0.931271 0.006370 0.079650 H\n0.931271 0.506370 0.420350 H\n0.068729 0.993630 0.920350 H\n0.921442 0.329520 0.536022 H\n0.078558 0.170480 0.036022 H\n0.078558 0.670480 0.463978 H\n0.921442 0.829520 0.963978 H\n0.059942 0.333840 0.543327 H\n0.940058 0.166160 0.043327 H\n0.940058 0.666160 0.456673 H\n0.059942 0.833840 0.956673 H\n0.988454 0.260982 0.601177 H\n0.011546 0.239018 0.101177 H\n0.011546 0.739018 0.398823 H\n0.988454 0.760982 0.898823 H\n0.094506 0.419411 0.767580 H\n0.905494 0.080589 0.267580 H\n0.905494 0.580589 0.232420 H\n0.094506 0.919411 0.732420 H\n0.092057 0.314537 0.741024 H\n0.907943 0.185463 0.241024 H\n0.907943 0.685463 0.258976 H\n0.092057 0.814537 0.758976 H\n0.161302 0.384835 0.679223 H\n0.838698 0.115165 0.179223 H\n0.838698 0.615165 0.320777 H\n0.161302 0.884835 0.820777 H\n0.243005 0.568118 0.638046 H\n0.756995 0.931882 0.138046 H\n0.756995 0.431882 0.361954 H\n0.243005 0.068118 0.861954 H\n0.165862 0.598154 0.725845 H\n0.834138 0.901846 0.225845 H\n0.834138 0.401846 0.274155 H\n0.165862 0.098154 0.774155 H\n0.222971 0.615978 0.680258 C\n0.777029 0.884022 0.180258 C\n0.777029 0.384022 0.319742 C\n0.222971 0.115978 0.819742 C\n0.758125 0.669178 0.837499 C\n0.241875 0.830822 0.337499 C\n0.241875 0.330822 0.162501 C\n0.758125 0.169178 0.662501 C\n0.859078 0.672539 0.683292 C\n0.140922 0.827461 0.183292 C\n0.140922 0.327461 0.316708 C\n0.859078 0.172539 0.816708 C\n0.637702 0.669275 0.690210 C\n0.362298 0.830725 0.190210 C\n0.362298 0.330725 0.309790 C\n0.637702 0.169275 0.809790 C\n0.760364 0.326818 0.012465 C\n0.239636 0.173182 0.512465 C\n0.239636 0.673182 0.987535 C\n0.760364 0.826818 0.487535 C\n0.949300 0.377295 0.935355 C\n0.050700 0.122705 0.435355 C\n0.050700 0.622705 0.064645 C\n0.949300 0.877295 0.564645 C\n0.806165 0.494425 0.993064 C\n0.193835 0.005575 0.493064 C\n0.193835 0.505575 0.006936 C\n0.806165 0.994425 0.506936 C\n0.506275 0.479646 0.618128 C\n0.493725 0.020354 0.118128 C\n0.493725 0.520354 0.381872 C\n0.506275 0.979646 0.881872 C\n0.456858 0.313316 0.640722 C\n0.543142 0.186684 0.140722 C\n0.543142 0.686684 0.359278 C\n0.456858 0.813316 0.859278 C\n0.621314 0.359631 0.533444 C\n0.378686 0.140369 0.033444 C\n0.378686 0.640369 0.466556 C\n0.621314 0.859631 0.966556 C\n0.996306 0.491981 0.614297 C\n0.003694 0.008019 0.114297 C\n0.003694 0.508019 0.385703 C\n0.996306 0.991981 0.885703 C\n0.987745 0.321965 0.576190 C\n0.012255 0.178035 0.076190 C\n0.012255 0.678035 0.423810 C\n0.987745 0.821965 0.923810 C\n0.093271 0.376125 0.717930 C\n0.906729 0.123875 0.217930 C\n0.906729 0.623875 0.282070 C\n0.093271 0.876125 0.782070 C\n0.750869 0.533406 0.737097 N\n0.249131 0.966594 0.237097 N\n0.249131 0.466594 0.262903 N\n0.750869 0.033406 0.762903 N\n0.752914 0.397443 0.859107 N\n0.247086 0.102557 0.359107 N\n0.247086 0.602557 0.140893 N\n0.752914 0.897443 0.640893 N\n0.642235 0.375344 0.702960 N\n0.357765 0.124656 0.202960 N\n0.357765 0.624656 0.297040 N\n0.642235 0.875344 0.797040 N\n0.874946 0.385000 0.706156 N\n0.125054 0.115000 0.206156 N\n0.125054 0.615000 0.293844 N\n0.874946 0.885000 0.793844 N\n0.252200 0.428185 0.510699 Cl\n0.747800 0.071815 0.010699 Cl\n0.747800 0.571815 0.489301 Cl\n0.252200 0.928185 0.989301 Cl\n0.032531 0.586219 0.837748 Cl\n0.967469 0.913781 0.337748 Cl\n0.967469 0.413781 0.162252 Cl\n0.032531 0.086219 0.662252 Cl\n0.337431 0.645697 0.731883 Cl\n0.662569 0.854303 0.231883 Cl\n0.662569 0.354303 0.268117 Cl\n0.337431 0.145697 0.768117 Cl\n0.169776 0.696589 0.623920 Cl\n0.830224 0.803411 0.123920 Cl\n0.830224 0.303411 0.376080 Cl\n0.169776 0.196589 0.876080 Cl\n","nsites":256,"nelements":6,"elements":["Mo","P","H","C","N","Cl"],"chemical_system":"C-Cl-H-Mo-N-P","density":1.1284694628796577,"density_atomic":0.07105389686152207,"volume":3602.898803691541,"volume_molar":8.475454585885183,"formula_full":"Mo4 P16 H152 C52 N16 Cl16","formula_reduced":"MoP4H38C13(NCl)4","formula_anonymous":"AB4C4D4E13F38","energy":-1361.3843855500002,"energy_per_atom":-5.317907756054688,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1351.56038555,"band_gap":2.5373,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0025951,"is_theoretical":false,"updated_at":"2021-11-28T01:35:28.492000Z","spacegroup":14},{"id":"mp-24680","created_at":"2022-09-04T14:41:35.201058Z","structure_string":"Rb1 H18 Ru1 N6 Cl4 O8\n1.0\n9.501016 -3.642694 0.000000\n9.501016 3.642694 0.000000\n8.104405 0.000000 6.152816\nRb H Ru N Cl O\n1 18 1 6 4 8\ndirect\n0.500000 0.500000 0.500000 Rb\n0.647160 0.016624 0.115323 H\n0.884677 0.352840 0.983376 H\n0.983376 0.884677 0.352840 H\n0.352840 0.983376 0.884677 H\n0.115323 0.647160 0.016624 H\n0.016624 0.115323 0.647160 H\n0.738661 0.061102 0.358876 H\n0.567864 0.170794 0.193140 H\n0.170794 0.193140 0.567864 H\n0.193140 0.567864 0.170794 H\n0.432136 0.829206 0.806860 H\n0.061102 0.358876 0.738661 H\n0.806860 0.432136 0.829206 H\n0.641124 0.261339 0.938898 H\n0.261339 0.938898 0.641124 H\n0.938898 0.641124 0.261339 H\n0.358876 0.738661 0.061102 H\n0.829206 0.806860 0.432136 H\n0.000000 0.000000 0.000000 Ru\n0.930690 0.321189 0.876025 N\n0.678811 0.123975 0.069310 N\n0.876025 0.930690 0.321189 N\n0.321189 0.876025 0.930690 N\n0.069310 0.678811 0.123975 N\n0.123975 0.069310 0.678811 N\n0.813934 0.813934 0.813934 Cl\n0.186066 0.186066 0.186066 Cl\n0.626849 0.626849 0.626849 Cl\n0.373151 0.373151 0.373151 Cl\n0.663107 0.012668 0.712486 O\n0.712486 0.663107 0.012668 O\n0.012668 0.712486 0.663107 O\n0.336893 0.987332 0.287514 O\n0.866461 0.866461 0.866461 O\n0.987332 0.287514 0.336893 O\n0.287514 0.336893 0.987332 O\n0.133539 0.133539 0.133539 O\n","nsites":38,"nelements":6,"elements":["Rb","H","Ru","N","Cl","O"],"chemical_system":"Cl-H-N-O-Rb-Ru","density":2.1776971236392715,"density_atomic":0.08922507740486284,"volume":425.88923546205825,"volume_molar":6.749381379266575,"formula_full":"Rb1 H18 Ru1 N6 Cl4 O8","formula_reduced":"RbH18RuN6(ClO2)4","formula_anonymous":"ABC4D6E8F18","energy":-195.23700219,"energy_per_atom":-5.137815847105263,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-185.11900219,"band_gap":0.1947,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.0031288,"is_theoretical":false,"updated_at":"2021-11-28T01:35:27.600000Z","spacegroup":148}]}