{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-energy_above_hull&page=10128","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-energy_above_hull&page=10126","results":[{"id":"mp-559976","created_at":"2022-09-04T14:44:03.739933Z","structure_string":"Ta2 C1 S2\n1.0\n1.644943 -2.849125 0.000000\n1.644943 2.849125 0.000000\n0.000000 0.000000 8.936146\nTa C S\n2 1 2\ndirect\n0.666667 0.333333 0.867412 Ta\n0.333333 0.666667 0.132588 Ta\n0.000000 0.000000 0.000000 C\n0.333333 0.666667 0.685721 S\n0.666667 0.333333 0.314279 S\n","nsites":5,"nelements":3,"elements":["Ta","C","S"],"chemical_system":"C-S-Ta","density":8.6839387095421,"density_atomic":0.05969354842990424,"volume":83.76114557624767,"volume_molar":10.088428177580296,"formula_full":"Ta2 C1 S2","formula_reduced":"Ta2CS2","formula_anonymous":"AB2C2","energy":-46.859713850000006,"energy_per_atom":-9.37194277,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-45.853713850000005,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":9.7e-06,"is_theoretical":false,"updated_at":"2021-11-28T01:36:26.209000Z","spacegroup":164},{"id":"mp-972517","created_at":"2022-09-04T14:44:03.778542Z","structure_string":"Sm1 Y3\n1.0\n-2.541899 2.541899 5.087015\n2.541899 -2.541899 5.087015\n2.541899 2.541899 -5.087015\nSm Y\n1 3\ndirect\n0.000000 0.000000 0.000000 Sm\n0.750000 0.250000 0.500000 Y\n0.250000 0.750000 0.500000 Y\n0.500000 0.500000 0.000000 Y\n","nsites":4,"nelements":2,"elements":["Sm","Y"],"chemical_system":"Sm-Y","density":5.267764134803198,"density_atomic":0.030424286439034984,"volume":131.4739133821695,"volume_molar":19.793860316386812,"formula_full":"Sm1 Y3","formula_reduced":"SmY3","formula_anonymous":"AB3","energy":-24.02445309,"energy_per_atom":-6.0061132725,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-24.02445309,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0041723,"is_theoretical":true,"updated_at":"2021-11-28T01:36:24.015000Z","spacegroup":139},{"id":"mp-1075937","created_at":"2022-09-04T14:44:03.814568Z","structure_string":"Rb4 W4 O10\n1.0\n-3.008178 3.013076 8.209839\n3.008178 -3.013076 8.209839\n3.008178 3.013076 -8.209839\nRb W O\n4 4 10\ndirect\n0.906250 0.386626 0.516004 Rb\n0.093750 0.609754 0.480375 Rb\n0.370622 0.886626 0.480375 Rb\n0.629378 0.109754 0.516004 Rb\n0.000000 0.011520 0.011520 W\n0.500000 0.511520 0.011520 W\n0.687361 0.708075 0.895435 W\n0.312639 0.208075 0.020714 W\n0.256569 0.262797 0.508488 O\n0.743431 0.251919 0.006228 O\n0.254309 0.762797 0.006228 O\n0.745691 0.751919 0.508488 O\n0.883667 0.875807 0.028996 O\n0.116333 0.145329 0.992140 O\n0.346811 0.375807 0.992140 O\n0.653189 0.645329 0.028996 O\n0.580006 0.412174 0.492180 O\n0.419994 0.912174 0.832168 O\n","nsites":18,"nelements":3,"elements":["Rb","W","O"],"chemical_system":"O-Rb-W","density":6.9022328441483864,"density_atomic":0.060473381861457426,"volume":297.65161871114503,"volume_molar":9.958333029557584,"formula_full":"Rb4 W4 O10","formula_reduced":"Rb2W2O5","formula_anonymous":"A2B2C5","energy":-135.47480551,"energy_per_atom":-7.52637808388889,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-110.85280551,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":7.9997173,"is_theoretical":true,"updated_at":"2021-11-28T01:36:23.980000Z","spacegroup":46},{"id":"mp-1042571","created_at":"2022-09-04T14:44:05.188490Z","structure_string":"Mg2 W4 O8\n1.0\n1.604719 7.783623 0.000000\n-1.604719 7.783623 0.000000\n0.000000 6.380693 7.704581\nMg W O\n2 4 8\ndirect\n0.684644 0.684644 0.299748 Mg\n0.315356 0.315356 0.700252 Mg\n0.363551 0.363551 0.951301 W\n0.854993 0.854993 0.318220 W\n0.145007 0.145007 0.681780 W\n0.636449 0.636449 0.048699 W\n0.143079 0.143079 0.901744 O\n0.537265 0.537265 0.740013 O\n0.462735 0.462735 0.259987 O\n0.856921 0.856921 0.098256 O\n0.829280 0.829280 0.828318 O\n0.218273 0.218273 0.406307 O\n0.170720 0.170720 0.171682 O\n0.781727 0.781727 0.593693 O\n","nsites":14,"nelements":3,"elements":["Mg","W","O"],"chemical_system":"Mg-O-W","density":7.868058046470402,"density_atomic":0.07273915091507625,"volume":192.4685650557724,"volume_molar":8.279091361721992,"formula_full":"Mg2 W4 O8","formula_reduced":"Mg(WO2)2","formula_anonymous":"AB2C4","energy":-119.25033817,"energy_per_atom":-8.517881297857143,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-96.00233817,"band_gap":0.2105999999999994,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":11.9996989,"is_theoretical":true,"updated_at":"2021-11-28T01:36:30.078000Z","spacegroup":12},{"id":"mp-532718","created_at":"2022-09-04T14:44:03.338330Z","structure_string":"Ca6 Nd6 Mn12 O36\n1.0\n16.297216 0.000000 0.000000\n0.000000 5.473793 0.000000\n0.000000 0.000000 7.702508\nCa Nd Mn O\n6 6 12 36\ndirect\n0.167070 0.538087 0.750000 Ca\n0.336425 0.958056 0.250000 Ca\n0.505468 0.543549 0.750000 Ca\n0.661198 0.043549 0.750000 Ca\n0.830242 0.458056 0.250000 Ca\n0.999598 0.038087 0.750000 Ca\n0.998750 0.968374 0.250000 Nd\n0.167916 0.468374 0.250000 Nd\n0.331299 0.032855 0.750000 Nd\n0.494427 0.461480 0.250000 Nd\n0.672240 0.961480 0.250000 Nd\n0.835368 0.532855 0.750000 Nd\n0.999972 0.499476 0.997278 Mn\n0.999972 0.499476 0.502722 Mn\n0.166695 0.999476 0.502722 Mn\n0.166695 0.999476 0.997278 Mn\n0.334030 0.500664 0.502849 Mn\n0.334030 0.500664 0.997151 Mn\n0.500773 0.998937 0.997038 Mn\n0.500773 0.998937 0.502962 Mn\n0.665894 0.498937 0.502962 Mn\n0.665894 0.498937 0.997038 Mn\n0.832636 0.000664 0.997151 Mn\n0.832636 0.000664 0.502849 Mn\n0.023029 0.480784 0.750000 O\n0.074370 0.222707 0.041749 O\n0.074370 0.222707 0.458251 O\n0.092297 0.722707 0.041749 O\n0.092297 0.722707 0.458251 O\n0.143638 0.980784 0.750000 O\n0.191132 0.009993 0.250000 O\n0.238415 0.285502 0.539833 O\n0.238415 0.285502 0.960167 O\n0.259986 0.778769 0.535034 O\n0.259986 0.778769 0.964966 O\n0.315431 0.515005 0.250000 O\n0.359293 0.488321 0.750000 O\n0.404008 0.210241 0.036558 O\n0.404008 0.210241 0.463442 O\n0.428172 0.717913 0.031178 O\n0.428172 0.717913 0.468822 O\n0.479042 0.983798 0.750000 O\n0.522848 0.006729 0.250000 O\n0.569058 0.292276 0.531608 O\n0.569058 0.292276 0.968392 O\n0.597609 0.792276 0.531608 O\n0.597609 0.792276 0.968392 O\n0.643819 0.506729 0.250000 O\n0.687624 0.483798 0.750000 O\n0.738495 0.217913 0.031178 O\n0.738495 0.217913 0.468822 O\n0.762658 0.710241 0.036558 O\n0.762658 0.710241 0.463442 O\n0.807374 0.988321 0.750000 O\n0.851236 0.015005 0.250000 O\n0.906680 0.278769 0.535034 O\n0.906680 0.278769 0.964966 O\n0.928252 0.785502 0.539833 O\n0.928252 0.785502 0.960167 O\n0.975534 0.509993 0.250000 O\n","nsites":60,"nelements":4,"elements":["Ca","Nd","Mn","O"],"chemical_system":"Ca-Mn-Nd-O","density":5.65777020958812,"density_atomic":0.08732071855521585,"volume":687.1221514520631,"volume_molar":6.896577192263938,"formula_full":"Ca6 Nd6 Mn12 O36","formula_reduced":"CaNdMn2O6","formula_anonymous":"ABC2D6","energy":-493.41741748,"energy_per_atom":-8.223623624666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-448.66941748,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":42.0003021,"is_theoretical":true,"updated_at":"2021-11-28T01:36:21.995000Z","spacegroup":26},{"id":"mp-867535","created_at":"2022-09-04T14:44:03.365234Z","structure_string":"Li4 V7 O9 F7\n1.0\n3.010547 5.219304 0.000000\n-3.010547 5.219304 0.000000\n0.000000 3.547499 10.019391\nLi V O F\n4 7 9 7\ndirect\n0.994115 0.994115 0.990364 Li\n0.384536 0.384536 0.881742 Li\n0.876925 0.876925 0.378186 Li\n0.490427 0.490427 0.491401 Li\n0.704029 0.704029 0.927120 V\n0.940784 0.415135 0.692335 V\n0.943384 0.439908 0.193108 V\n0.415135 0.940784 0.692335 V\n0.428589 0.428589 0.198938 V\n0.186663 0.186663 0.435890 V\n0.439908 0.943384 0.193108 V\n0.571618 0.571618 0.285097 O\n0.789498 0.789498 0.064502 O\n0.286038 0.286038 0.568223 O\n0.589702 0.589702 0.811482 O\n0.083436 0.083436 0.802291 O\n0.080741 0.533714 0.311128 O\n0.533714 0.080741 0.311128 O\n0.081088 0.081088 0.307606 O\n0.310218 0.310218 0.083509 O\n0.822871 0.320359 0.559135 F\n0.557974 0.053330 0.813069 F\n0.789281 0.789281 0.577551 F\n0.336973 0.801152 0.060523 F\n0.801152 0.336973 0.060523 F\n0.320359 0.822871 0.559135 F\n0.053330 0.557974 0.813069 F\n","nsites":27,"nelements":4,"elements":["Li","V","O","F"],"chemical_system":"F-Li-O-V","density":3.487732743507469,"density_atomic":0.0857500611841334,"volume":314.8685800004524,"volume_molar":7.022899665422391,"formula_full":"Li4 V7 O9 F7","formula_reduced":"Li4V7O9F7","formula_anonymous":"A4B7C7D9","energy":-203.02178468,"energy_per_atom":-7.519325358518518,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-181.70478468,"band_gap":0.9028999999999998,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":13.9999605,"is_theoretical":true,"updated_at":"2021-11-28T01:36:21.858000Z","spacegroup":8},{"id":"mp-1106087","created_at":"2022-09-04T14:44:03.387982Z","structure_string":"Ce12 Ga8\n1.0\n8.393973 0.000000 0.000000\n0.000000 8.393973 0.000000\n0.000000 0.000000 7.190724\nCe Ga\n12 8\ndirect\n0.500000 0.000000 0.250000 Ce\n0.000000 0.500000 0.750000 Ce\n0.500000 0.000000 0.750000 Ce\n0.000000 0.500000 0.250000 Ce\n0.842977 0.157023 0.500000 Ce\n0.157023 0.842977 0.500000 Ce\n0.342977 0.342977 0.000000 Ce\n0.657023 0.657023 0.000000 Ce\n0.695867 0.695867 0.500000 Ce\n0.304133 0.304133 0.500000 Ce\n0.195867 0.804133 0.000000 Ce\n0.804133 0.195867 0.000000 Ce\n0.620028 0.379972 0.297982 Ga\n0.379972 0.620028 0.297982 Ga\n0.120028 0.120028 0.797982 Ga\n0.879972 0.879972 0.797982 Ga\n0.379972 0.620028 0.702018 Ga\n0.620028 0.379972 0.702018 Ga\n0.879972 0.879972 0.202018 Ga\n0.120028 0.120028 0.202018 Ga\n","nsites":20,"nelements":2,"elements":["Ce","Ga"],"chemical_system":"Ce-Ga","density":7.338876385239806,"density_atomic":0.03947500922431037,"volume":506.6496599494944,"volume_molar":15.255577841109949,"formula_full":"Ce12 Ga8","formula_reduced":"Ce3Ga2","formula_anonymous":"A2B3","energy":-102.75743638,"energy_per_atom":-5.137871819,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-102.75743638,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":9.9446112,"is_theoretical":false,"updated_at":"2021-11-28T01:36:31.826000Z","spacegroup":136},{"id":"mp-771245","created_at":"2022-09-04T14:44:03.453734Z","structure_string":"Fe1 Co3 O8\n1.0\n4.970027 -2.842167 0.000000\n4.970027 2.842167 0.000000\n3.344701 0.000000 4.646725\nFe Co O\n1 3 8\ndirect\n0.878157 0.878157 0.878157 Fe\n0.009317 0.495910 0.495910 Co\n0.495910 0.495910 0.009317 Co\n0.495910 0.009317 0.495910 Co\n0.263400 0.263400 0.263400 O\n0.249007 0.702660 0.249007 O\n0.249007 0.249007 0.702660 O\n0.702660 0.249007 0.249007 O\n0.286052 0.752638 0.752638 O\n0.752638 0.752638 0.286052 O\n0.752638 0.286052 0.752638 O\n0.740304 0.740304 0.740304 O\n","nsites":12,"nelements":3,"elements":["Fe","Co","O"],"chemical_system":"Co-Fe-O","density":4.561812443491929,"density_atomic":0.09141046930777746,"volume":131.27599158906196,"volume_molar":6.588020831315893,"formula_full":"Fe1 Co3 O8","formula_reduced":"FeCo3O8","formula_anonymous":"AB3C8","energy":-81.94083601999999,"energy_per_atom":-6.828403001666666,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-69.27483602,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":9.0017265,"is_theoretical":true,"updated_at":"2021-11-28T01:36:20.893000Z","spacegroup":160},{"id":"mp-675299","created_at":"2022-09-04T14:44:03.509367Z","structure_string":"Ca8 Si4 O16\n1.0\n2.740626 8.295257 0.000000\n-2.740626 8.295257 0.000000\n0.000000 5.724350 8.262791\nCa Si O\n8 4 16\ndirect\n0.306361 0.873587 0.342825 Ca\n0.873587 0.306361 0.842825 Ca\n0.500000 0.000000 0.500000 Ca\n0.257858 0.742142 0.750000 Ca\n0.126413 0.693639 0.157175 Ca\n0.000000 0.500000 0.000000 Ca\n0.742142 0.257858 0.250000 Ca\n0.693639 0.126413 0.657175 Ca\n0.602477 0.100767 0.074268 Si\n0.899233 0.397523 0.425732 Si\n0.100767 0.602477 0.574268 Si\n0.397523 0.899233 0.925732 Si\n0.881092 0.968950 0.937501 O\n0.031050 0.118908 0.562499 O\n0.079790 0.441842 0.353443 O\n0.558158 0.920210 0.146557 O\n0.907567 0.343405 0.284014 O\n0.656595 0.092433 0.215986 O\n0.368314 0.412309 0.986108 O\n0.587691 0.631686 0.513892 O\n0.412309 0.368314 0.486108 O\n0.631686 0.587691 0.013892 O\n0.343405 0.907567 0.784014 O\n0.092433 0.656595 0.715986 O\n0.441842 0.079790 0.853443 O\n0.920210 0.558158 0.646557 O\n0.968950 0.881092 0.437501 O\n0.118908 0.031050 0.062499 O\n","nsites":28,"nelements":3,"elements":["Ca","Si","O"],"chemical_system":"Ca-O-Si","density":3.0451202941219027,"density_atomic":0.07452837441713513,"volume":375.69583690748533,"volume_molar":8.080332902867427,"formula_full":"Ca8 Si4 O16","formula_reduced":"Ca2SiO4","formula_anonymous":"AB2C4","energy":-211.31335784,"energy_per_atom":-7.546905637142857,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-200.32135784,"band_gap":4.030899999999999,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":7.56e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:36:23.423000Z","spacegroup":15},{"id":"mp-17012","created_at":"2022-09-04T14:44:03.950594Z","structure_string":"Sr8 V4 N12\n1.0\n5.537001 2.877809 0.000000\n-5.537001 2.877809 0.000000\n0.000000 0.169654 12.360472\nSr V N\n8 4 12\ndirect\n0.555029 0.949937 0.854245 Sr\n0.949937 0.555029 0.354245 Sr\n0.444971 0.050063 0.145755 Sr\n0.050063 0.444971 0.645755 Sr\n0.645475 0.866602 0.422567 Sr\n0.133398 0.354525 0.077433 Sr\n0.354525 0.133398 0.577433 Sr\n0.866602 0.645475 0.922567 Sr\n0.741154 0.746584 0.663950 V\n0.258846 0.253416 0.336050 V\n0.253416 0.258846 0.836050 V\n0.746584 0.741154 0.163950 V\n0.673526 0.852555 0.046146 N\n0.147445 0.326474 0.453854 N\n0.326474 0.147445 0.953854 N\n0.852555 0.673526 0.546146 N\n0.979771 0.020229 0.250000 N\n0.020229 0.979771 0.750000 N\n0.447040 0.552960 0.250000 N\n0.120780 0.442346 0.867338 N\n0.442346 0.120780 0.367338 N\n0.879220 0.557654 0.132662 N\n0.557654 0.879220 0.632662 N\n0.552960 0.447040 0.750000 N\n","nsites":24,"nelements":3,"elements":["Sr","V","N"],"chemical_system":"N-Sr-V","density":4.522398557797356,"density_atomic":0.06092697589564345,"volume":393.9141841063559,"volume_molar":9.884194433537624,"formula_full":"Sr8 V4 N12","formula_reduced":"Sr2VN3","formula_anonymous":"AB2C3","energy":-181.17890865,"energy_per_atom":-7.5491211937500005,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-176.84690865,"band_gap":1.5183999999999995,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0016017,"is_theoretical":false,"updated_at":"2021-11-28T01:36:21.376000Z","spacegroup":15},{"id":"mp-1233973","created_at":"2022-09-04T14:44:03.975367Z","structure_string":"Mg1 V1 Cr2 Fe3 P6 O24\n1.0\n8.613903 -0.014310 0.030808\n4.287260 -7.580382 -0.007971\n4.253208 -2.565726 -7.104555\nMg V Cr Fe P O\n1 1 2 3 6 24\ndirect\n0.877673 0.376035 0.377023 Mg\n0.592284 0.135361 0.136448 V\n0.002827 0.998969 -0.002014 Cr\n0.473569 0.509579 0.507070 Cr\n0.033571 0.654765 0.658595 Fe\n0.428620 0.858261 0.855497 Fe\n0.232480 0.253361 0.252554 Fe\n0.246267 0.256044 0.549566 P\n0.237009 0.947626 0.255963 P\n0.246045 0.552784 0.944272 P\n0.725274 0.467636 0.055434 P\n0.731277 0.051211 0.755688 P\n0.725317 0.754384 0.468064 P\n0.063772 0.110196 0.315692 O\n0.071461 0.504780 0.108692 O\n0.070193 0.316445 0.499030 O\n0.230568 0.099603 0.742925 O\n0.417575 0.198627 0.382543 O\n0.266435 0.420491 0.557528 O\n0.217003 0.928792 0.098380 O\n0.260061 0.753407 0.419233 O\n0.551103 0.609619 0.997816 O\n0.263422 0.558579 0.752540 O\n0.765076 0.265230 0.072716 O\n0.557782 0.993096 0.847260 O\n0.411469 -0.000255 0.197331 O\n0.232347 0.746193 0.917957 O\n0.683992 0.463910 0.255457 O\n0.419408 0.383400 -0.002263 O\n0.686968 0.252406 0.604283 O\n0.776593 0.065423 0.904621 O\n0.681847 0.602390 0.462363 O\n0.554792 0.844798 0.606494 O\n0.766339 0.903096 0.264306 O\n0.905638 0.669163 0.518452 O\n0.903641 0.517992 0.909364 O\n0.909051 0.906291 0.674997 O\n","nsites":37,"nelements":6,"elements":["Mg","V","Cr","Fe","P","O"],"chemical_system":"Cr-Fe-Mg-O-P-V","density":3.2806642195095015,"density_atomic":0.07975054667478808,"volume":463.9466629724933,"volume_molar":7.551221917709823,"formula_full":"Mg1 V1 Cr2 Fe3 P6 O24","formula_reduced":"MgVCr2Fe3(PO4)6","formula_anonymous":"ABC2D3E6F24","energy":-296.89780658,"energy_per_atom":-8.024265042702703,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-267.94380658,"band_gap":0.2610000000000001,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":21.0000001,"is_theoretical":true,"updated_at":"2021-11-28T01:36:24.314000Z","spacegroup":1},{"id":"mp-1213418","created_at":"2022-09-04T14:44:03.353244Z","structure_string":"Cs2 Ho2 Nb12 Br36\n1.0\n4.966340 -8.601953 0.000000\n4.966340 8.601953 0.000000\n0.000000 0.000000 18.544895\nCs Ho Nb Br\n2 2 12 36\ndirect\n0.333333 0.666667 0.750000 Cs\n0.666667 0.333333 0.250000 Cs\n0.666667 0.333333 0.750000 Ho\n0.333333 0.666667 0.250000 Ho\n0.850425 0.038824 0.565043 Nb\n0.149575 0.961176 0.434957 Nb\n0.961176 0.811601 0.565043 Nb\n0.850425 0.811601 0.934957 Nb\n0.038824 0.188399 0.434957 Nb\n0.149575 0.188399 0.065043 Nb\n0.188399 0.149575 0.565043 Nb\n0.961176 0.149575 0.934957 Nb\n0.811601 0.850425 0.434957 Nb\n0.038824 0.850425 0.065043 Nb\n0.188399 0.038824 0.934957 Nb\n0.811601 0.961176 0.065043 Nb\n0.636686 0.086226 0.661760 Br\n0.363314 0.913774 0.338240 Br\n0.913774 0.550460 0.661760 Br\n0.636686 0.550460 0.838240 Br\n0.086226 0.449540 0.338240 Br\n0.363314 0.449540 0.161760 Br\n0.449540 0.363314 0.661760 Br\n0.913774 0.363314 0.838240 Br\n0.550460 0.636686 0.338240 Br\n0.086226 0.636686 0.161760 Br\n0.449540 0.086226 0.838240 Br\n0.550460 0.913774 0.161760 Br\n0.046684 0.232314 0.659471 Br\n0.953316 0.767686 0.340529 Br\n0.767686 0.814370 0.659471 Br\n0.046684 0.814370 0.840529 Br\n0.232314 0.185630 0.340529 Br\n0.953316 0.185630 0.159471 Br\n0.185630 0.953316 0.659471 Br\n0.767686 0.953316 0.840529 Br\n0.814370 0.046684 0.340529 Br\n0.232314 0.046684 0.159471 Br\n0.185630 0.232314 0.840529 Br\n0.814370 0.767686 0.159471 Br\n0.276641 0.416017 0.501111 Br\n0.723359 0.583983 0.498889 Br\n0.583983 0.860625 0.501111 Br\n0.276641 0.860625 0.998889 Br\n0.416017 0.139375 0.498889 Br\n0.723359 0.139375 0.001111 Br\n0.139375 0.723359 0.501111 Br\n0.583983 0.723359 0.998889 Br\n0.860625 0.276641 0.498889 Br\n0.416017 0.276641 0.001111 Br\n0.139375 0.416017 0.998889 Br\n0.860625 0.583983 0.001111 Br\n","nsites":52,"nelements":4,"elements":["Cs","Ho","Nb","Br"],"chemical_system":"Br-Cs-Ho-Nb","density":4.807271713603186,"density_atomic":0.03281825275928406,"volume":1584.4841095414367,"volume_molar":18.349973730080368,"formula_full":"Cs2 Ho2 Nb12 Br36","formula_reduced":"CsHo(NbBr3)6","formula_anonymous":"ABC6D18","energy":-269.85450694,"energy_per_atom":-5.189509748846154,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-250.63050694,"band_gap":0.9589,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0675736,"is_theoretical":true,"updated_at":"2021-11-28T01:36:37.115000Z","spacegroup":163}]}