# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3e7ee0bb-4859-4875-8bb1-829dd262b13f/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for Sr2NbInO6 / P2_1/c (14) / materials id 20222](https://mdr.nims.go.jp/datasets/2e27e3bd-6582-4955-b87f-4a07699efddb) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.723506330000000, 0.000000000000000, 0.000033460000000 ] # a - [ 0.000000000000000, 5.789366950000000, 0.000000000000000 ] # b - [ -5.733781410000000, 0.000000000000000, 8.116931579999999 ] # c points: - symbol: O # 1 coordinates: [ 0.335681600000000, 0.479688730000000, 0.759633520000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.664318400000000, 0.979688730000000, 0.740366480000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.664318400000000, 0.520311270000000, 0.240366480000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.335681600000000, 0.020311270000000, 0.259633520000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.183527010000000, 0.203577080000000, 0.461538280000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.816472990000000, 0.703577080000000, 0.038461720000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.816472990000000, 0.796422920000000, 0.538461720000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.183527010000000, 0.296422920000000, 0.961538280000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.256278000000000, 0.777769360000000, 0.958144510000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.743722000000000, 0.277769360000000, 0.541855490000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.743722000000000, 0.222230640000000, 0.041855490000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.256278000000000, 0.722230640000000, 0.458144510000000 ] mass: 15.999400 - symbol: Sr # 13 coordinates: [ 0.758609790000000, 0.963734200000000, 0.250734290000000 ] mass: 87.620000 - symbol: Sr # 14 coordinates: [ 0.241390210000000, 0.463734200000000, 0.249265710000000 ] mass: 87.620000 - symbol: Sr # 15 coordinates: [ 0.758609790000000, 0.536265800000000, 0.750734290000000 ] mass: 87.620000 - symbol: Sr # 16 coordinates: [ 0.241390210000000, 0.036265800000000, 0.749265710000000 ] mass: 87.620000 - symbol: Nb # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 92.906380 - symbol: Nb # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 92.906380 - symbol: In # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 114.818000 - symbol: In # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reciprocal_lattice: # without 2pi - [ 0.174717352041303, 0.000000000000000, 0.123419927255177 ] # a* - [ -0.000000000000000, 0.172730457170278, 0.000000000000000 ] # b* - [ -0.000000720228148, 0.000000000000000, 0.123198755652100 ] # c*unit_cell: lattice: - [ 5.723506330000000, 0.000000000000000, 0.000033460000000 ] # a - [ 0.000000000000000, 5.789366950000000, 0.000000000000000 ] # b - [ -5.733781410000000, 0.000000000000000, 8.116931579999999 ] # c points: - symbol: O # 1 coordinates: [ 0.335681600000000, 0.479688730000000, 0.759633520000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.664318400000000, 0.979688730000000, 0.740366480000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.664318400000000, 0.520311270000000, 0.240366480000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.335681600000000, 0.020311270000000, 0.259633520000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.183527010000000, 0.203577080000000, 0.461538280000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.816472990000000, 0.703577080000000, 0.038461720000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.816472990000000, 0.796422920000000, 0.538461720000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.183527010000000, 0.296422920000000, 0.961538280000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.256278000000000, 0.777769360000000, 0.958144510000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.743722000000000, 0.277769360000000, 0.541855490000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.743722000000000, 0.222230640000000, 0.041855490000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.256278000000000, 0.722230640000000, 0.458144510000000 ] mass: 15.999400 reduced_to: 12 - symbol: Sr # 13 coordinates: [ 0.758609790000000, 0.963734200000000, 0.250734290000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.241390210000000, 0.463734200000000, 0.249265710000000 ] mass: 87.620000 reduced_to: 14 - symbol: Sr # 15 coordinates: [ 0.758609790000000, 0.536265800000000, 0.750734290000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 16 coordinates: [ 0.241390210000000, 0.036265800000000, 0.749265710000000 ] mass: 87.620000 reduced_to: 16 - symbol: Nb # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 17 - symbol: Nb # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 18 - symbol: In # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 19 - symbol: In # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 20supercell: lattice: - [ 11.447012660000000, 0.000000000000000, 0.000066920000000 ] # a - [ 0.000000000000000, 11.578733900000000, 0.000000000000000 ] # b - [ -5.733781410000000, 0.000000000000000, 8.116931579999999 ] # c points: - symbol: O # 1 coordinates: [ 0.167840800000000, 0.239844365000000, 0.759633520000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.667840800000000, 0.239844365000000, 0.759633520000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.167840800000000, 0.739844365000000, 0.759633520000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.667840800000000, 0.739844365000000, 0.759633520000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.332159200000000, 0.489844365000000, 0.740366480000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.832159200000000, 0.489844365000000, 0.740366480000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.332159200000000, 0.989844365000000, 0.740366480000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.832159200000000, 0.989844365000000, 0.740366480000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.332159200000000, 0.260155635000000, 0.240366480000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.832159200000000, 0.260155635000000, 0.240366480000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.332159200000000, 0.760155635000000, 0.240366480000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.832159200000000, 0.760155635000000, 0.240366480000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.167840800000000, 0.010155635000000, 0.259633520000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.667840800000000, 0.010155635000000, 0.259633520000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.167840800000000, 0.510155635000000, 0.259633520000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.667840800000000, 0.510155635000000, 0.259633520000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.091763505000000, 0.101788540000000, 0.461538280000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.591763505000000, 0.101788540000000, 0.461538280000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.091763505000000, 0.601788540000000, 0.461538280000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.591763505000000, 0.601788540000000, 0.461538280000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.408236495000000, 0.351788540000000, 0.038461720000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.908236495000000, 0.351788540000000, 0.038461720000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.408236495000000, 0.851788540000000, 0.038461720000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.908236495000000, 0.851788540000000, 0.038461720000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.408236495000000, 0.398211460000000, 0.538461720000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.908236495000000, 0.398211460000000, 0.538461720000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.408236495000000, 0.898211460000000, 0.538461720000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.908236495000000, 0.898211460000000, 0.538461720000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.091763505000000, 0.148211460000000, 0.961538280000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.591763505000000, 0.148211460000000, 0.961538280000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.091763505000000, 0.648211460000000, 0.961538280000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.591763505000000, 0.648211460000000, 0.961538280000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.128139000000000, 0.388884680000000, 0.958144510000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.628139000000000, 0.388884680000000, 0.958144510000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.128139000000000, 0.888884680000000, 0.958144510000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.628139000000000, 0.888884680000000, 0.958144510000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.371861000000000, 0.138884680000000, 0.541855490000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.871861000000000, 0.138884680000000, 0.541855490000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.371861000000000, 0.638884680000000, 0.541855490000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.871861000000000, 0.638884680000000, 0.541855490000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.371861000000000, 0.111115320000000, 0.041855490000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.871861000000000, 0.111115320000000, 0.041855490000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.371861000000000, 0.611115320000000, 0.041855490000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.871861000000000, 0.611115320000000, 0.041855490000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.128139000000000, 0.361115320000000, 0.458144510000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.628139000000000, 0.361115320000000, 0.458144510000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.128139000000000, 0.861115320000000, 0.458144510000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.628139000000000, 0.861115320000000, 0.458144510000000 ] mass: 15.999400 reduced_to: 45 - symbol: Sr # 49 coordinates: [ 0.379304895000000, 0.481867100000000, 0.250734290000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 50 coordinates: [ 0.879304895000000, 0.481867100000000, 0.250734290000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 51 coordinates: [ 0.379304895000000, 0.981867100000000, 0.250734290000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 52 coordinates: [ 0.879304895000000, 0.981867100000000, 0.250734290000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 53 coordinates: [ 0.120695105000000, 0.231867100000000, 0.249265710000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 54 coordinates: [ 0.620695105000000, 0.231867100000000, 0.249265710000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 55 coordinates: [ 0.120695105000000, 0.731867100000000, 0.249265710000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 56 coordinates: [ 0.620695105000000, 0.731867100000000, 0.249265710000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 57 coordinates: [ 0.379304895000000, 0.268132900000000, 0.750734290000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 58 coordinates: [ 0.879304895000000, 0.268132900000000, 0.750734290000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 59 coordinates: [ 0.379304895000000, 0.768132900000000, 0.750734290000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 60 coordinates: [ 0.879304895000000, 0.768132900000000, 0.750734290000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 61 coordinates: [ 0.120695105000000, 0.018132900000000, 0.749265710000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 62 coordinates: [ 0.620695105000000, 0.018132900000000, 0.749265710000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 63 coordinates: [ 0.120695105000000, 0.518132900000000, 0.749265710000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 64 coordinates: [ 0.620695105000000, 0.518132900000000, 0.749265710000000 ] mass: 87.620000 reduced_to: 61 - symbol: Nb # 65 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 65 - symbol: Nb # 66 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 65 - symbol: Nb # 67 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 65 - symbol: Nb # 68 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 65 - symbol: Nb # 69 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 69 - symbol: Nb # 70 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 69 - symbol: Nb # 71 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 69 - symbol: Nb # 72 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 69 - symbol: In # 73 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 74 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 75 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 76 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 77 - symbol: In # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 77 - symbol: In # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 77 - symbol: In # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 77born_effective_charge:- # 1 (O) - [ -1.995054620000000, -0.011560470000000, 0.381434920000000 ] - [ -0.101897480000000, -1.784090390000000, -0.131954770000000 ] - [ 0.436530160000000, -0.159371360000000, -4.167785860000000 ]- # 2 (O) - [ -1.995054620000000, 0.011560470000000, 0.381434920000000 ] - [ 0.101897480000000, -1.784090390000000, 0.131954770000000 ] - [ 0.436530160000000, 0.159371360000000, -4.167785860000000 ]- # 3 (O) - [ -1.995054620000000, -0.011560470000000, 0.381434920000000 ] - [ -0.101897480000000, -1.784090390000000, -0.131954770000000 ] - [ 0.436530160000000, -0.159371360000000, -4.167785860000000 ]- # 4 (O) - [ -1.995054620000000, 0.011560470000000, 0.381434920000000 ] - [ 0.101897480000000, -1.784090390000000, 0.131954770000000 ] - [ 0.436530160000000, 0.159371360000000, -4.167785860000000 ]- # 5 (O) - [ -3.273376780000000, 1.113471740000000, -0.209292050000000 ] - [ 1.158190190000000, -2.797452240000000, 0.185000950000000 ] - [ -0.228241920000000, 0.100276550000000, -1.863734820000000 ]- # 6 (O) - [ -3.273376780000000, -1.113471740000000, -0.209292050000000 ] - [ -1.158190190000000, -2.797452240000000, -0.185000950000000 ] - [ -0.228241920000000, -0.100276550000000, -1.863734820000000 ]- # 7 (O) - [ -3.273376780000000, 1.113471740000000, -0.209292050000000 ] - [ 1.158190190000000, -2.797452240000000, 0.185000950000000 ] - [ -0.228241920000000, 0.100276550000000, -1.863734820000000 ]- # 8 (O) - [ -3.273376780000000, -1.113471740000000, -0.209292050000000 ] - [ -1.158190190000000, -2.797452240000000, -0.185000950000000 ] - [ -0.228241920000000, -0.100276550000000, -1.863734820000000 ]- # 9 (O) - [ -2.721851430000000, 1.150090180000000, -0.233497260000000 ] - [ 1.147159300000000, -3.396626030000000, 0.333780060000000 ] - [ -0.237939460000000, 0.281787300000000, -1.876298130000000 ]- # 10 (O) - [ -2.721851430000000, -1.150090180000001, -0.233497260000000 ] - [ -1.147159300000000, -3.396626030000000, -0.333780060000000 ] - [ -0.237939460000000, -0.281787300000000, -1.876298130000000 ]- # 11 (O) - [ -2.721851430000000, 1.150090180000001, -0.233497260000000 ] - [ 1.147159300000000, -3.396626030000000, 0.333780060000000 ] - [ -0.237939460000000, 0.281787300000000, -1.876298130000000 ]- # 12 (O) - [ -2.721851430000000, -1.150090180000001, -0.233497260000000 ] - [ -1.147159300000000, -3.396626030000000, -0.333780060000000 ] - [ -0.237939460000000, -0.281787300000000, -1.876298130000000 ]- # 13 (Sr) - [ 2.568725590000000, 0.137649000000000, 0.082536760000000 ] - [ 0.161934360000000, 2.505593760000000, 0.050290080000000 ] - [ -0.050897330000000, 0.114281600000000, 2.473345530000000 ]- # 14 (Sr) - [ 2.568725590000000, -0.137649000000000, 0.082536760000000 ] - [ -0.161934360000000, 2.505593760000000, -0.050290080000000 ] - [ -0.050897330000000, -0.114281600000000, 2.473345530000000 ]- # 15 (Sr) - [ 2.568725590000000, -0.137649000000000, 0.082536760000000 ] - [ -0.161934360000000, 2.505593760000000, -0.050290080000000 ] - [ -0.050897330000000, -0.114281600000000, 2.473345530000000 ]- # 16 (Sr) - [ 2.568725590000000, 0.137649000000000, 0.082536760000000 ] - [ 0.161934360000000, 2.505593760000000, 0.050290080000000 ] - [ -0.050897330000000, 0.114281600000000, 2.473345530000000 ]- # 17 (Nb) - [ 6.750022420000000, -0.307223030000000, 0.417055810000000 ] - [ 0.115257930000000, 6.766624790000000, 0.106396180000000 ] - [ -0.234787420000000, 0.123882720000000, 6.741548520000001 ]- # 18 (Nb) - [ 6.750022420000000, 0.307223030000000, 0.417055810000000 ] - [ -0.115257930000000, 6.766624790000000, -0.106396180000000 ] - [ -0.234787420000000, -0.123882720000000, 6.741548520000002 ]- # 19 (In) - [ 4.093092060000000, -0.299545000000000, -0.459420560000000 ] - [ 0.268264600000000, 4.178525030000000, -0.022280370000000 ] - [ 0.395884520000000, -0.108177630000000, 4.127398060000000 ]- # 20 (In) - [ 4.093092060000000, 0.299545000000000, -0.459420560000000 ] - [ -0.268264600000000, 4.178525030000000, 0.022280370000000 ] - [ 0.395884520000000, 0.108177630000000, 4.127398060000000 ]dielectric_constant: - 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