{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=formation_energy_per_atom&page=10230","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=formation_energy_per_atom&page=10228","results":[{"id":"mp-30870","created_at":"2022-09-04T14:39:15.974494Z","structure_string":"Sm1 Zn12\n1.0\n-4.477058 4.477058 2.600809\n4.477058 -4.477058 2.600809\n4.477058 4.477058 -2.600809\nSm Zn\n1 12\ndirect\n0.000000 0.000000 0.000000 Sm\n0.282197 0.500000 0.782197 Zn\n0.000000 0.000000 0.500000 Zn\n0.500000 0.000000 0.000000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.644529 0.000000 0.644529 Zn\n0.000000 0.644529 0.644529 Zn\n0.000000 0.355471 0.355471 Zn\n0.355471 0.000000 0.355471 Zn\n0.717803 0.500000 0.217803 Zn\n0.500000 0.717803 0.217803 Zn\n0.500000 0.282197 0.782197 Zn\n","nsites":13,"nelements":2,"elements":["Sm","Zn"],"chemical_system":"Sm-Zn","density":7.447856163186901,"density_atomic":0.06234325310774926,"volume":208.52296522819887,"volume_molar":9.65965114074461,"formula_full":"Sm1 Zn12","formula_reduced":"SmZn12","formula_anonymous":"AB12","energy":-22.35027466,"energy_per_atom":-1.719251896923077,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-22.35027466,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0064871,"is_theoretical":false,"updated_at":"2021-11-28T01:34:44.149000Z","spacegroup":139},{"id":"mp-505313","created_at":"2022-09-04T14:39:15.976556Z","structure_string":"Ba1 Gd2 Co1 O5\n1.0\n-1.891488 2.938663 5.803168\n1.891488 -2.938663 5.803168\n1.891488 2.938663 -5.803168\nBa Gd Co O\n1 2 1 5\ndirect\n0.000000 0.500000 0.500000 Ba\n0.702718 0.702718 0.000000 Gd\n0.297282 0.297282 0.000000 Gd\n0.500000 0.000000 0.500000 Co\n0.406630 0.147395 0.259234 O\n0.593370 0.852605 0.740766 O\n0.111839 0.852605 0.259234 O\n0.888161 0.147395 0.740766 O\n0.500000 0.500000 0.000000 O\n","nsites":9,"nelements":4,"elements":["Ba","Gd","Co","O"],"chemical_system":"Ba-Co-Gd-O","density":7.602905756726219,"density_atomic":0.06975317803968172,"volume":129.0263791978053,"volume_molar":8.633500192025773,"formula_full":"Ba1 Gd2 Co1 O5","formula_reduced":"BaGd2CoO5","formula_anonymous":"ABC2D5","energy":-89.72119,"energy_per_atom":-9.969021111111111,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-84.64819,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":17.0000002,"is_theoretical":false,"updated_at":"2021-11-28T01:34:36.324000Z","spacegroup":71},{"id":"mp-1184875","created_at":"2022-09-04T14:39:15.979977Z","structure_string":"K3 Ir1\n1.0\n-2.750206 2.750206 4.218155\n2.750206 -2.750206 4.218155\n2.750206 2.750206 -4.218155\nK Ir\n3 1\ndirect\n0.750000 0.250000 0.500000 K\n0.250000 0.750000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Ir\n","nsites":4,"nelements":2,"elements":["K","Ir"],"chemical_system":"Ir-K","density":4.027295276476897,"density_atomic":0.031343465689569014,"volume":127.6183061444665,"volume_molar":19.213385078868754,"formula_full":"K3 Ir1","formula_reduced":"K3Ir","formula_anonymous":"AB3","energy":-9.27796586,"energy_per_atom":-2.319491465,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-9.27796586,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0058544,"is_theoretical":true,"updated_at":"2021-11-28T01:34:42.884000Z","spacegroup":139},{"id":"mp-1093706","created_at":"2022-09-04T14:39:15.987293Z","structure_string":"Hf1 Sc1 Ni2\n1.0\n-4.703649 5.279767 7.200028\n4.703649 -5.279767 7.200028\n4.703649 5.279767 -7.200028\nHf Sc Ni\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Sc\n0.000000 0.261421 0.261421 Ni\n0.000000 0.738579 0.738579 Ni\n","nsites":4,"nelements":3,"elements":["Hf","Sc","Ni"],"chemical_system":"Hf-Ni-Sc","density":0.7913097700467111,"density_atomic":0.0055926308172336925,"volume":715.2268995968766,"volume_molar":107.67992661776944,"formula_full":"Hf1 Sc1 Ni2","formula_reduced":"HfScNi2","formula_anonymous":"ABC2","energy":-17.4150317,"energy_per_atom":-4.353757925,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-17.4150317,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.1794714,"is_theoretical":true,"updated_at":"2021-11-28T01:34:33.635000Z","spacegroup":71},{"id":"mp-1245066","created_at":"2022-09-04T14:39:15.990032Z","structure_string":"Ti68 O34\n1.0\n10.575723 0.181937 0.116358\n0.179643 11.244273 -0.055250\n0.118405 -0.053362 11.554543\nTi O\n68 34\ndirect\n0.253273 0.773626 0.239864 Ti\n0.731699 0.112145 0.813613 Ti\n0.969578 0.666840 0.360027 Ti\n0.694994 0.385819 0.780092 Ti\n0.943413 0.235455 0.888435 Ti\n0.703291 0.914994 0.041670 Ti\n0.068721 0.927363 0.344872 Ti\n0.045600 0.224896 0.086101 Ti\n0.287302 0.861093 0.490877 Ti\n0.490451 0.005627 0.890297 Ti\n0.712424 0.612984 0.396443 Ti\n0.551635 0.820916 0.234593 Ti\n0.437802 0.304378 0.208394 Ti\n0.800318 0.839518 0.326572 Ti\n0.303953 0.385772 0.512937 Ti\n0.020922 0.895399 0.559895 Ti\n0.659352 0.414349 0.204186 Ti\n0.134534 0.993278 0.137881 Ti\n0.850675 0.655670 0.895786 Ti\n0.013402 0.157604 0.475015 Ti\n0.960056 0.970186 0.958706 Ti\n0.194902 0.794258 0.970928 Ti\n0.866257 0.023214 0.200392 Ti\n0.037877 0.561986 0.008443 Ti\n0.925041 0.293963 0.666936 Ti\n0.539396 0.256686 0.957073 Ti\n0.337537 0.005166 0.293492 Ti\n0.780235 0.071876 0.562122 Ti\n0.904842 0.251208 0.284134 Ti\n0.302633 0.661835 0.647303 Ti\n0.823765 0.414425 0.998090 Ti\n0.238875 0.102377 0.575047 Ti\n0.554799 0.257569 0.608357 Ti\n0.257630 0.919354 0.727872 Ti\n0.141068 0.477184 0.766299 Ti\n0.782787 0.365350 0.491601 Ti\n0.887372 0.467234 0.261899 Ti\n0.246057 0.368021 0.996792 Ti\n0.522913 0.956752 0.650729 Ti\n0.656464 0.200359 0.352362 Ti\n0.155551 0.529462 0.207736 Ti\n0.424604 0.174633 0.426992 Ti\n0.546349 0.432008 0.428575 Ti\n0.070467 0.749041 0.766556 Ti\n0.426048 0.471030 0.795385 Ti\n-0.001034 0.788337 0.147704 Ti\n0.541112 0.709650 0.021117 Ti\n0.555700 0.073434 0.166143 Ti\n0.019852 0.079825 0.712317 Ti\n0.768274 0.182332 0.069849 Ti\n0.194127 0.058130 0.921975 Ti\n0.627242 0.568284 0.624396 Ti\n0.216684 0.611914 0.417457 Ti\n0.477273 0.474026 0.035086 Ti\n0.846011 0.912070 0.739237 Ti\n0.478627 0.697195 0.456509 Ti\n0.035453 0.422888 0.460705 Ti\n0.359442 0.203720 0.783972 Ti\n0.179471 0.232143 0.290015 Ti\n0.651384 0.802560 0.802918 Ti\n0.444382 0.576955 0.244565 Ti\n0.564321 0.957902 0.413654 Ti\n0.909547 0.584121 0.627686 Ti\n0.414038 0.752427 0.831840 Ti\n0.747921 0.788772 0.560219 Ti\n0.322341 0.152233 0.079784 Ti\n0.777592 0.647395 0.143599 Ti\n0.380145 0.902126 0.065181 Ti\n0.163542 0.679364 0.095290 O\n0.323412 0.464242 0.139795 O\n0.737746 0.669961 0.708862 O\n0.684226 0.948566 0.238981 O\n0.516949 0.306686 0.779908 O\n0.458277 0.594460 0.911357 O\n0.049800 0.604467 0.501801 O\n0.414452 0.733723 0.151081 O\n0.362122 0.232681 0.597638 O\n0.177382 0.796978 0.622482 O\n0.608399 0.564683 0.116278 O\n0.027771 0.433086 0.638407 O\n0.200034 0.100828 0.405970 O\n0.286788 0.491360 0.655081 O\n0.321491 0.913238 0.893489 O\n0.206701 0.101756 0.750924 O\n0.630172 0.083689 0.987362 O\n0.018575 0.380614 0.973986 O\n0.924503 0.768514 0.638036 O\n0.743890 0.269041 0.911368 O\n0.740022 0.241683 0.658585 O\n0.001774 0.584861 0.817111 O\n0.263106 0.357702 0.826909 O\n0.710435 0.748740 0.967332 O\n0.827188 0.184863 0.429064 O\n0.417485 0.849742 0.361937 O\n0.056929 0.361994 0.234013 O\n0.385846 0.531207 0.417775 O\n0.027829 0.107263 0.246434 O\n0.924063 0.819556 0.865442 O\n0.971966 0.605454 0.184768 O\n0.329932 0.312598 0.354618 O\n0.753854 0.512909 0.874321 O\n0.588325 0.106358 0.509075 O\n","nsites":102,"nelements":2,"elements":["Ti","O"],"chemical_system":"O-Ti","density":4.5929927241882345,"density_atomic":0.074265122257828,"volume":1373.4576460519943,"volume_molar":8.108975757277813,"formula_full":"Ti68 O34","formula_reduced":"Ti2O","formula_anonymous":"AB2","energy":-879.7818061499999,"energy_per_atom":-8.625311824999999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-856.42380615,"band_gap":0.0042999999999997,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:34:23.729000Z","spacegroup":1},{"id":"mp-757172","created_at":"2022-09-04T14:39:16.002965Z","structure_string":"Na6 Sn2 P2 C2 O14\n1.0\n7.170568 0.000000 0.000000\n0.000000 5.296376 0.000000\n0.000000 0.339158 9.424734\nNa Sn P C O\n6 2 2 2 14\ndirect\n0.250000 0.777705 0.917160 Na\n0.004308 0.240181 0.750250 Na\n0.495692 0.240181 0.750250 Na\n0.504308 0.759819 0.249750 Na\n0.995692 0.759819 0.249750 Na\n0.750000 0.222295 0.082840 Na\n0.750000 0.764174 0.628894 Sn\n0.250000 0.235826 0.371106 Sn\n0.250000 0.723337 0.605013 P\n0.750000 0.276663 0.394987 P\n0.750000 0.732541 0.945529 C\n0.250000 0.267459 0.054471 C\n0.250000 0.257232 0.918301 O\n0.750000 0.944628 0.868022 O\n0.750000 0.515232 0.884237 O\n0.077150 0.829893 0.684133 O\n0.422850 0.829893 0.684133 O\n0.250000 0.431677 0.616770 O\n0.750000 0.190941 0.557429 O\n0.250000 0.809059 0.442571 O\n0.750000 0.568323 0.383230 O\n0.577150 0.170107 0.315867 O\n0.922850 0.170107 0.315867 O\n0.250000 0.484768 0.115763 O\n0.250000 0.055372 0.131978 O\n0.750000 0.742768 0.081699 O\n","nsites":26,"nelements":5,"elements":["Na","Sn","P","C","O"],"chemical_system":"C-Na-O-P-Sn","density":3.179365733478521,"density_atomic":0.07263933818369855,"volume":357.93277651082485,"volume_molar":8.290467549099265,"formula_full":"Na6 Sn2 P2 C2 O14","formula_reduced":"Na3SnPCO7","formula_anonymous":"ABCD3E7","energy":-172.55788873,"energy_per_atom":-6.636841874230769,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-162.93988873,"band_gap":3.1036000000000006,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":5.04e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:34:35.395000Z","spacegroup":11},{"id":"mp-1204426","created_at":"2022-09-04T14:39:16.005905Z","structure_string":"Eu32 C16 N32 F40\n1.0\n16.163687 0.000000 0.000000\n0.000000 16.163687 0.000000\n0.000000 0.000000 6.538396\nEu C N F\n32 16 32 40\ndirect\n0.662896 0.087870 0.508153 Eu\n0.162896 0.412130 0.991847 Eu\n0.337104 0.912130 0.508153 Eu\n0.837104 0.587870 0.991847 Eu\n0.912130 0.662896 0.491847 Eu\n0.587870 0.162896 0.008153 Eu\n0.087870 0.337104 0.491847 Eu\n0.412130 0.837104 0.008153 Eu\n0.580701 0.831286 0.511214 Eu\n0.080701 0.668714 0.988786 Eu\n0.419299 0.168714 0.511214 Eu\n0.919299 0.331286 0.988786 Eu\n0.168714 0.580701 0.488786 Eu\n0.331286 0.080701 0.011214 Eu\n0.831286 0.419299 0.488786 Eu\n0.668714 0.919299 0.011214 Eu\n0.831609 0.079744 0.007609 Eu\n0.331609 0.420256 0.492391 Eu\n0.168391 0.920256 0.007609 Eu\n0.668391 0.579744 0.492391 Eu\n0.920256 0.831609 0.992391 Eu\n0.579744 0.331609 0.507609 Eu\n0.079744 0.168391 0.992391 Eu\n0.420256 0.668391 0.507609 Eu\n0.923353 0.175954 0.486804 Eu\n0.423353 0.324046 0.013196 Eu\n0.076647 0.824046 0.486804 Eu\n0.576647 0.675954 0.013196 Eu\n0.824046 0.923353 0.513196 Eu\n0.675954 0.423353 0.986804 Eu\n0.175954 0.076647 0.513196 Eu\n0.324046 0.576647 0.986804 Eu\n0.500000 0.000000 0.792020 C\n0.000000 0.500000 0.707980 C\n0.000000 0.500000 0.207980 C\n0.500000 0.000000 0.292020 C\n0.747497 0.250473 0.776792 C\n0.247497 0.249527 0.723208 C\n0.252503 0.749527 0.776792 C\n0.752503 0.750473 0.723208 C\n0.749527 0.747497 0.223208 C\n0.750473 0.247497 0.276792 C\n0.250473 0.252503 0.223208 C\n0.249527 0.752503 0.276792 C\n0.000000 0.000000 0.236789 C\n0.500000 0.500000 0.263211 C\n0.000000 0.000000 0.763211 C\n0.500000 0.500000 0.736789 C\n0.825483 0.262195 0.259931 N\n0.325483 0.237805 0.240069 N\n0.174517 0.737805 0.259931 N\n0.674517 0.762195 0.240069 N\n0.737805 0.825483 0.740069 N\n0.762195 0.325483 0.759931 N\n0.262195 0.174517 0.740069 N\n0.237805 0.674517 0.759931 N\n0.988040 0.075600 0.234168 N\n0.488040 0.424400 0.265832 N\n0.011960 0.924400 0.234168 N\n0.511960 0.575600 0.265832 N\n0.924400 0.988040 0.765832 N\n0.575600 0.488040 0.734168 N\n0.075600 0.011960 0.765832 N\n0.424400 0.511960 0.734168 N\n0.574679 0.016846 0.793699 N\n0.074679 0.483154 0.706301 N\n0.425321 0.983154 0.793699 N\n0.925321 0.516846 0.706301 N\n0.983154 0.574679 0.206301 N\n0.516846 0.074679 0.293699 N\n0.016846 0.425321 0.206301 N\n0.483154 0.925321 0.293699 N\n0.732662 0.176009 0.796512 N\n0.232662 0.323991 0.703488 N\n0.267338 0.823991 0.796512 N\n0.767338 0.676009 0.703488 N\n0.823991 0.732662 0.203488 N\n0.676009 0.232662 0.296512 N\n0.176009 0.267338 0.203488 N\n0.323991 0.767338 0.296512 N\n0.000788 0.251368 0.238528 F\n0.500788 0.248632 0.261472 F\n0.999212 0.748632 0.238528 F\n0.499212 0.751368 0.261472 F\n0.748632 0.000788 0.761472 F\n0.751368 0.500788 0.738528 F\n0.251368 0.999212 0.761472 F\n0.248632 0.499212 0.738528 F\n0.928816 0.182823 0.865406 F\n0.428816 0.317177 0.634594 F\n0.071184 0.817177 0.865406 F\n0.571184 0.682823 0.634594 F\n0.817177 0.928816 0.134594 F\n0.682823 0.428816 0.365406 F\n0.182823 0.071184 0.134594 F\n0.317177 0.571184 0.365406 F\n0.562247 0.189164 0.631132 F\n0.062247 0.310836 0.868868 F\n0.437753 0.810836 0.631132 F\n0.937753 0.689164 0.868868 F\n0.810836 0.562247 0.368868 F\n0.689164 0.062247 0.131132 F\n0.189164 0.437753 0.368868 F\n0.310836 0.937753 0.131132 F\n0.673431 0.938587 0.397102 F\n0.173431 0.561413 0.102898 F\n0.326569 0.061413 0.397102 F\n0.826569 0.438587 0.102898 F\n0.061413 0.673431 0.602898 F\n0.438587 0.173431 0.897102 F\n0.938587 0.326569 0.602898 F\n0.561413 0.826569 0.897102 F\n0.815583 0.075162 0.402410 F\n0.315583 0.424838 0.097590 F\n0.184417 0.924838 0.402410 F\n0.684417 0.575162 0.097590 F\n0.924838 0.815583 0.597590 F\n0.575162 0.315583 0.902410 F\n0.075162 0.184417 0.597590 F\n0.424838 0.684417 0.902410 F\n","nsites":120,"nelements":4,"elements":["Eu","C","N","F"],"chemical_system":"C-Eu-F-N","density":6.088232010852657,"density_atomic":0.07024722321859372,"volume":1708.2525757151527,"volume_molar":8.572781220491008,"formula_full":"Eu32 C16 N32 F40","formula_reduced":"Eu4C2N4F5","formula_anonymous":"A2B4C4D5","energy":-1122.82536692,"energy_per_atom":-9.356878057666668,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1092.79336692,"band_gap":0.1623999999999998,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":216.2979599,"is_theoretical":false,"updated_at":"2021-11-28T01:34:25.630000Z","spacegroup":114},{"id":"mp-558330","created_at":"2022-09-04T14:39:16.009958Z","structure_string":"I8 Cl8 O8 F8\n1.0\n7.276021 0.000000 0.000000\n0.000000 8.088115 0.000000\n0.000000 1.052270 13.039502\nI Cl O F\n8 8 8 8\ndirect\n0.396503 0.321065 0.588346 I\n0.451078 0.644358 0.776877 I\n0.548922 0.355642 0.223123 I\n0.048922 0.144358 0.776877 I\n0.896503 0.178935 0.411654 I\n0.951078 0.855642 0.223123 I\n0.603497 0.678935 0.411654 I\n0.103497 0.821065 0.588346 I\n0.237034 0.959820 0.157267 Cl\n0.120391 0.285265 0.924406 Cl\n0.379609 0.785265 0.924406 Cl\n0.620391 0.214735 0.075594 Cl\n0.262966 0.459820 0.157267 Cl\n0.737034 0.540180 0.842733 Cl\n0.879609 0.714735 0.075594 Cl\n0.762966 0.040180 0.842733 Cl\n0.974884 0.967598 0.389954 O\n0.474884 0.532402 0.610046 O\n0.344378 0.235611 0.718572 O\n0.155622 0.735611 0.718572 O\n0.025116 0.032402 0.610046 O\n0.525116 0.467598 0.389954 O\n0.844378 0.264389 0.281428 O\n0.655622 0.764389 0.281428 O\n0.857391 0.585281 0.424128 F\n0.642609 0.085281 0.424128 F\n0.847286 0.747708 0.609036 F\n0.152714 0.252292 0.390964 F\n0.357391 0.914719 0.575872 F\n0.347286 0.752292 0.390964 F\n0.142609 0.414719 0.575872 F\n0.652714 0.247708 0.609036 F\n","nsites":32,"nelements":4,"elements":["I","Cl","O","F"],"chemical_system":"Cl-F-I-O","density":3.4165324710853526,"density_atomic":0.04170111925663377,"volume":767.3654945103056,"volume_molar":14.441196944712711,"formula_full":"I8 Cl8 O8 F8","formula_reduced":"IClOF","formula_anonymous":"ABCD","energy":-111.97352232,"energy_per_atom":-3.4991725725,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-102.78152232,"band_gap":1.7840000000000005,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0015188,"is_theoretical":false,"updated_at":"2021-11-28T01:34:35.181000Z","spacegroup":14},{"id":"mp-1020181","created_at":"2022-09-04T14:39:16.016867Z","structure_string":"Na4 Zn2 B12 O22\n1.0\n3.741710 5.447984 0.000000\n-3.741710 5.447984 0.000000\n0.000000 4.382328 10.768825\nNa Zn B O\n4 2 12 22\ndirect\n0.265286 0.442688 0.534422 Na\n0.442688 0.265286 0.034422 Na\n0.734714 0.557312 0.465578 Na\n0.557312 0.734714 0.965578 Na\n0.131819 0.868181 0.750000 Zn\n0.868181 0.131819 0.250000 Zn\n0.787536 0.740159 0.654113 B\n0.740159 0.787536 0.154113 B\n0.892831 0.294024 0.987845 B\n0.294024 0.892831 0.487845 B\n0.907989 0.324705 0.765734 B\n0.324705 0.907989 0.265734 B\n0.675295 0.092011 0.734266 B\n0.092011 0.675295 0.234266 B\n0.107169 0.705976 0.012155 B\n0.705976 0.107169 0.512155 B\n0.259841 0.212464 0.845887 B\n0.212464 0.259841 0.345887 B\n0.746073 0.838313 0.750211 O\n0.838313 0.746073 0.250211 O\n0.790475 0.372825 0.888672 O\n0.372825 0.790475 0.388672 O\n0.852120 0.516190 0.662489 O\n0.516190 0.852120 0.162489 O\n0.126523 0.229947 0.965620 O\n0.229947 0.126523 0.465620 O\n0.770053 0.873477 0.534380 O\n0.873477 0.770053 0.034380 O\n0.868641 0.131359 0.750000 O\n0.131359 0.868641 0.250000 O\n0.286163 0.761510 0.603224 O\n0.761510 0.286163 0.103224 O\n0.161687 0.253927 0.749789 O\n0.253927 0.161687 0.249789 O\n0.483810 0.147880 0.837511 O\n0.147880 0.483810 0.337511 O\n0.238490 0.713837 0.896776 O\n0.713837 0.238490 0.396776 O\n0.627175 0.209525 0.611328 O\n0.209525 0.627175 0.111328 O\n","nsites":40,"nelements":4,"elements":["Na","Zn","B","O"],"chemical_system":"B-Na-O-Zn","density":2.664546416875838,"density_atomic":0.0911078353226016,"volume":439.04017539616586,"volume_molar":6.609904338827,"formula_full":"Na4 Zn2 B12 O22","formula_reduced":"Na2ZnB6O11","formula_anonymous":"AB2C6D11","energy":-304.29478163,"energy_per_atom":-7.60736954075,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-289.18078163,"band_gap":4.7511,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0002838,"is_theoretical":true,"updated_at":"2021-11-28T01:34:32.214000Z","spacegroup":15},{"id":"mp-693620","created_at":"2022-09-04T14:39:16.021384Z","structure_string":"K2 Ca4 Be4 Al2 Si24 O60\n1.0\n5.242441 -9.074149 0.000000\n5.242441 9.074149 0.000000\n0.000000 0.000000 14.094663\nK Ca Be Al Si O\n2 4 4 2 24 60\ndirect\n0.000000 0.000000 0.750180 K\n0.000000 0.000000 0.250180 K\n0.325349 0.649923 0.249858 Ca\n0.350077 0.674651 0.749858 Ca\n0.674651 0.350077 0.249858 Ca\n0.649923 0.325349 0.749858 Ca\n0.500000 0.000000 0.749357 Be\n0.000000 0.500000 0.249357 Be\n0.500000 0.500000 0.250303 Be\n0.500000 0.500000 0.750303 Be\n0.500000 0.000000 0.250328 Al\n0.000000 0.500000 0.750328 Al\n0.259496 0.343453 0.611595 Si\n0.254867 0.337747 0.389186 Si\n0.082125 0.334850 0.891946 Si\n0.082156 0.334761 0.112856 Si\n0.656547 0.740504 0.111595 Si\n0.662253 0.745133 0.889186 Si\n0.665150 0.917875 0.391946 Si\n0.665239 0.917844 0.612856 Si\n0.745668 0.082217 0.107799 Si\n0.741082 0.083313 0.886578 Si\n0.082217 0.745668 0.607799 Si\n0.083313 0.741082 0.386578 Si\n0.917783 0.254332 0.607799 Si\n0.916687 0.258918 0.386578 Si\n0.254332 0.917783 0.107799 Si\n0.258918 0.916687 0.886578 Si\n0.334850 0.082125 0.391946 Si\n0.334761 0.082156 0.612856 Si\n0.343453 0.259496 0.111595 Si\n0.337747 0.254867 0.889186 Si\n0.917844 0.665239 0.112856 Si\n0.917875 0.665150 0.891946 Si\n0.740504 0.656547 0.611595 Si\n0.745133 0.662253 0.389186 Si\n0.196779 0.273791 0.132142 O\n0.190228 0.268535 0.870430 O\n0.293133 0.390091 0.499793 O\n0.084472 0.288863 0.631992 O\n0.079187 0.276567 0.368879 O\n0.358571 0.469046 0.318182 O\n0.361970 0.476856 0.681740 O\n0.095287 0.386113 0.001911 O\n0.523144 0.638030 0.181740 O\n0.530954 0.641429 0.818182 O\n0.609909 0.706867 0.999793 O\n0.123046 0.475233 0.822985 O\n0.110068 0.467544 0.182400 O\n0.726209 0.803221 0.632142 O\n0.731465 0.809772 0.370430 O\n0.711137 0.915528 0.131992 O\n0.723433 0.920813 0.868879 O\n0.115081 0.638634 0.317121 O\n0.613887 0.904713 0.501911 O\n0.123644 0.647411 0.677668 O\n0.524767 0.876954 0.322985 O\n0.532456 0.889932 0.682400 O\n0.798814 0.083411 0.365812 O\n0.812351 0.079560 0.630727 O\n0.100035 0.708797 0.498312 O\n0.352589 0.876356 0.177668 O\n0.361366 0.884919 0.817121 O\n0.708797 0.100035 0.998312 O\n0.920440 0.187649 0.130727 O\n0.916589 0.201186 0.865812 O\n0.083411 0.798814 0.865812 O\n0.079560 0.812351 0.130727 O\n0.291203 0.899965 0.998312 O\n0.647411 0.123644 0.177668 O\n0.638634 0.115081 0.817121 O\n0.899965 0.291203 0.498312 O\n0.201186 0.916589 0.365812 O\n0.187649 0.920440 0.630727 O\n0.475233 0.123046 0.322985 O\n0.467544 0.110068 0.682400 O\n0.884919 0.361366 0.317121 O\n0.386113 0.095287 0.501911 O\n0.876356 0.352589 0.677668 O\n0.288863 0.084472 0.131992 O\n0.276567 0.079187 0.868879 O\n0.268535 0.190228 0.370430 O\n0.273791 0.196779 0.632142 O\n0.889932 0.532456 0.182400 O\n0.876954 0.524767 0.822985 O\n0.390091 0.293133 0.999793 O\n0.476856 0.361970 0.181740 O\n0.469046 0.358571 0.818182 O\n0.904713 0.613887 0.001911 O\n0.641429 0.530954 0.318182 O\n0.638030 0.523144 0.681740 O\n0.915528 0.711137 0.631992 O\n0.920813 0.723433 0.368879 O\n0.706867 0.609909 0.499793 O\n0.803221 0.726209 0.132142 O\n0.809772 0.731465 0.870430 O\n","nsites":96,"nelements":6,"elements":["K","Ca","Be","Al","Si","O"],"chemical_system":"Al-Be-Ca-K-O-Si","density":2.430203652886612,"density_atomic":0.0715891297702926,"volume":1340.985709814246,"volume_molar":8.412088230885315,"formula_full":"K2 Ca4 Be4 Al2 Si24 O60","formula_reduced":"KCa2Be2Al(Si2O5)6","formula_anonymous":"ABC2D2E12F30","energy":-775.6688032500001,"energy_per_atom":-8.0798833671875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-734.44880325,"band_gap":4.869,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:34:42.072000Z","spacegroup":37},{"id":"mp-754645","created_at":"2022-09-04T14:39:16.022782Z","structure_string":"Mg4 Cl8 O4\n1.0\n6.401283 0.000000 0.000000\n0.000000 7.707244 0.000000\n0.000000 3.389704 7.810619\nMg Cl O\n4 8 4\ndirect\n0.814073 0.315174 0.864900 Mg\n0.685927 0.815174 0.864900 Mg\n0.314073 0.184826 0.135100 Mg\n0.185927 0.684826 0.135100 Mg\n0.254786 0.365720 0.756713 Cl\n0.245214 0.865720 0.756713 Cl\n0.736332 0.636638 0.695058 Cl\n0.763668 0.136638 0.695058 Cl\n0.236332 0.863362 0.304942 Cl\n0.263668 0.363362 0.304942 Cl\n0.754786 0.134280 0.243287 Cl\n0.745214 0.634280 0.243287 Cl\n0.611626 0.207355 0.057949 O\n0.888374 0.707355 0.057949 O\n0.111626 0.292645 0.942051 O\n0.388374 0.792645 0.942051 O\n","nsites":16,"nelements":3,"elements":["Mg","Cl","O"],"chemical_system":"Cl-Mg-O","density":1.9169152040028397,"density_atomic":0.041521056259049706,"volume":385.34665159229246,"volume_molar":14.503823608021646,"formula_full":"Mg4 Cl8 O4","formula_reduced":"MgCl2O","formula_anonymous":"ABC2","energy":-64.03757939,"energy_per_atom":-4.002348711875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-61.28957939,"band_gap":2.3001,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0007842,"is_theoretical":true,"updated_at":"2021-11-28T01:34:42.113000Z","spacegroup":14},{"id":"mp-1202388","created_at":"2022-09-04T14:39:16.030308Z","structure_string":"H28 C8 N16 Cl4 O20\n1.0\n9.917289 0.000000 0.000000\n0.000000 8.192053 0.000000\n0.000000 2.754859 9.450409\nH C N Cl O\n28 8 16 4 20\ndirect\n0.141947 0.167015 0.509228 H\n0.641947 0.832985 0.990772 H\n0.858053 0.832985 0.490772 H\n0.358053 0.167015 0.009228 H\n0.174574 0.915243 0.273266 H\n0.674574 0.084757 0.226734 H\n0.825426 0.084757 0.726734 H\n0.325426 0.915243 0.773266 H\n0.022676 0.309902 0.155569 H\n0.522676 0.690098 0.344431 H\n0.977324 0.690098 0.844431 H\n0.477324 0.309902 0.655569 H\n0.069129 0.124345 0.114733 H\n0.569129 0.875655 0.385267 H\n0.930871 0.875655 0.885267 H\n0.430871 0.124345 0.614733 H\n0.074982 0.343481 0.378957 H\n0.574982 0.656519 0.121043 H\n0.925018 0.656519 0.621043 H\n0.425018 0.343481 0.878957 H\n0.224137 0.663485 0.419781 H\n0.724137 0.336515 0.080219 H\n0.775863 0.336515 0.580219 H\n0.275863 0.663485 0.919781 H\n0.282101 0.644681 0.591580 H\n0.782101 0.355319 0.908420 H\n0.717899 0.355319 0.408420 H\n0.217899 0.644681 0.091580 H\n0.106574 0.127772 0.319199 C\n0.606574 0.872228 0.180801 C\n0.893426 0.872228 0.680801 C\n0.393426 0.127772 0.819199 C\n0.211958 0.878943 0.488353 C\n0.711958 0.121057 0.011647 C\n0.788042 0.121057 0.511647 C\n0.288042 0.878943 0.988353 C\n0.159463 0.967437 0.355537 N\n0.659463 0.032563 0.144463 N\n0.840537 0.032563 0.644463 N\n0.340537 0.967437 0.855537 N\n0.098135 0.217063 0.412797 N\n0.598135 0.782937 0.087203 N\n0.901865 0.782937 0.587203 N\n0.401865 0.217063 0.912797 N\n0.250155 0.719363 0.496197 N\n0.750155 0.280637 0.003803 N\n0.749845 0.280637 0.503803 N\n0.249845 0.719363 0.996197 N\n0.060841 0.189928 0.187956 N\n0.560841 0.810072 0.312044 N\n0.939159 0.810072 0.812044 N\n0.439159 0.189928 0.687956 N\n0.445401 0.344694 0.283938 Cl\n0.945401 0.655306 0.216062 Cl\n0.554599 0.655306 0.716062 Cl\n0.054599 0.344694 0.783938 Cl\n0.399413 0.457576 0.366474 O\n0.899413 0.542424 0.133526 O\n0.600587 0.542424 0.633526 O\n0.100587 0.457576 0.866474 O\n0.457300 0.171062 0.374526 O\n0.957300 0.828938 0.125474 O\n0.542700 0.828938 0.625474 O\n0.042700 0.171062 0.874526 O\n0.221436 0.944868 0.588201 O\n0.721436 0.055132 0.911799 O\n0.778564 0.055132 0.411799 O\n0.278564 0.944868 0.088201 O\n0.580681 0.404176 0.225230 O\n0.080681 0.595824 0.274770 O\n0.419319 0.595824 0.774770 O\n0.919319 0.404176 0.725230 O\n0.352043 0.351163 0.168701 O\n0.852043 0.648837 0.331299 O\n0.647957 0.648837 0.831299 O\n0.147957 0.351163 0.668701 O\n","nsites":76,"nelements":5,"elements":["H","C","N","Cl","O"],"chemical_system":"C-Cl-H-N-O","density":1.7523187739566426,"density_atomic":0.09898679551637198,"volume":767.7791730052513,"volume_molar":6.083781911097389,"formula_full":"H28 C8 N16 Cl4 O20","formula_reduced":"H7C2N4ClO5","formula_anonymous":"AB2C4D5E7","energy":-455.28072285,"energy_per_atom":-5.990535826973685,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-435.76472285,"band_gap":4.9342,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0041019,"is_theoretical":false,"updated_at":"2021-11-28T01:34:25.677000Z","spacegroup":14}]}