# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1a7db6ee-bcb0-459a-9564-4fd97cdfaf75/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 SrHfO3 / Pnma (62) / materials id 3378](https://mdr.nims.go.jp/datasets/d6cb1107-6b08-4885-ab56-1ae4cc44c66a) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.766156080000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.115021649999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.735109510000000 ] # c points: - symbol: O # 1 coordinates: [ 0.281871720000000, 0.462882910000000, 0.218068830000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.218128280000000, 0.537117090000000, 0.718068830000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.781871720000000, 0.037117090000000, 0.281931170000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.718128280000000, 0.962882910000000, 0.781931170000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.718128280000000, 0.537117090000000, 0.781931170000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.781871720000000, 0.462882910000000, 0.281931170000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.218128280000000, 0.962882910000000, 0.718068830000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.281871720000000, 0.037117090000000, 0.218068830000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.984467240000000, 0.250000000000000, 0.929616840000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.515532760000000, 0.750000000000000, 0.429616840000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.484467240000000, 0.250000000000000, 0.570383160000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.015532760000000, 0.750000000000000, 0.070383160000000 ] mass: 15.999400 - symbol: Sr # 13 coordinates: [ 0.527210790000000, 0.250000000000000, 0.006218080000000 ] mass: 87.620000 - symbol: Sr # 14 coordinates: [ 0.972789210000000, 0.750000000000000, 0.506218080000000 ] mass: 87.620000 - symbol: Sr # 15 coordinates: [ 0.027210790000000, 0.250000000000000, 0.493781920000000 ] mass: 87.620000 - symbol: Sr # 16 coordinates: [ 0.472789210000000, 0.750000000000000, 0.993781920000000 ] mass: 87.620000 - symbol: Hf # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 - symbol: Hf # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 178.490000 - symbol: Hf # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 178.490000 - symbol: Hf # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 178.490000 reciprocal_lattice: # without 2pi - [ 0.173425759921504, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.123228260272109, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.174364586806294 ] # c*unit_cell: lattice: - [ 5.766156080000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.115021649999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.735109510000000 ] # c points: - symbol: O # 1 coordinates: [ 0.281871720000000, 0.462882910000000, 0.218068830000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.218128280000000, 0.537117090000000, 0.718068830000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.781871720000000, 0.037117090000000, 0.281931170000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.718128280000000, 0.962882910000000, 0.781931170000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.718128280000000, 0.537117090000000, 0.781931170000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.781871720000000, 0.462882910000000, 0.281931170000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.218128280000000, 0.962882910000000, 0.718068830000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.281871720000000, 0.037117090000000, 0.218068830000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.984467240000000, 0.250000000000000, 0.929616840000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.515532760000000, 0.750000000000000, 0.429616840000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.484467240000000, 0.250000000000000, 0.570383160000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.015532760000000, 0.750000000000000, 0.070383160000000 ] mass: 15.999400 reduced_to: 12 - symbol: Sr # 13 coordinates: [ 0.527210790000000, 0.250000000000000, 0.006218080000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.972789210000000, 0.750000000000000, 0.506218080000000 ] mass: 87.620000 reduced_to: 14 - symbol: Sr # 15 coordinates: [ 0.027210790000000, 0.250000000000000, 0.493781920000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 16 coordinates: [ 0.472789210000000, 0.750000000000000, 0.993781920000000 ] mass: 87.620000 reduced_to: 16 - symbol: Hf # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 17 - symbol: Hf # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 18 - symbol: Hf # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 19 - symbol: Hf # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 20supercell: lattice: - [ 11.532312160000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.115021649999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.470219020000000 ] # c points: - symbol: O # 1 coordinates: [ 0.140935860000000, 0.462882910000000, 0.109034415000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.640935860000000, 0.462882910000000, 0.109034415000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.140935860000000, 0.462882910000000, 0.609034415000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.640935860000000, 0.462882910000000, 0.609034415000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.109064140000000, 0.537117090000000, 0.359034415000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.609064140000000, 0.537117090000000, 0.359034415000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.109064140000000, 0.537117090000000, 0.859034415000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.609064140000000, 0.537117090000000, 0.859034415000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.390935860000000, 0.037117090000000, 0.140965585000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.890935860000000, 0.037117090000000, 0.140965585000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.390935860000000, 0.037117090000000, 0.640965585000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.890935860000000, 0.037117090000000, 0.640965585000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.359064140000000, 0.962882910000000, 0.390965585000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.859064140000000, 0.962882910000000, 0.390965585000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.359064140000000, 0.962882910000000, 0.890965585000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.859064140000000, 0.962882910000000, 0.890965585000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.359064140000000, 0.537117090000000, 0.390965585000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.859064140000000, 0.537117090000000, 0.390965585000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.359064140000000, 0.537117090000000, 0.890965585000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.859064140000000, 0.537117090000000, 0.890965585000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.390935860000000, 0.462882910000000, 0.140965585000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.890935860000000, 0.462882910000000, 0.140965585000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.390935860000000, 0.462882910000000, 0.640965585000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.890935860000000, 0.462882910000000, 0.640965585000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.109064140000000, 0.962882910000000, 0.359034415000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.609064140000000, 0.962882910000000, 0.359034415000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.109064140000000, 0.962882910000000, 0.859034415000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.609064140000000, 0.962882910000000, 0.859034415000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.140935860000000, 0.037117090000000, 0.109034415000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.640935860000000, 0.037117090000000, 0.109034415000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.140935860000000, 0.037117090000000, 0.609034415000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.640935860000000, 0.037117090000000, 0.609034415000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.492233620000000, 0.250000000000000, 0.464808420000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.992233620000000, 0.250000000000000, 0.464808420000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.492233620000000, 0.250000000000000, 0.964808420000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.992233620000000, 0.250000000000000, 0.964808420000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.257766380000000, 0.750000000000000, 0.214808420000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.757766380000000, 0.750000000000000, 0.214808420000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.257766380000000, 0.750000000000000, 0.714808420000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.757766380000000, 0.750000000000000, 0.714808420000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.242233620000000, 0.250000000000000, 0.285191580000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.742233620000000, 0.250000000000000, 0.285191580000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.242233620000000, 0.250000000000000, 0.785191580000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.742233620000000, 0.250000000000000, 0.785191580000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.007766380000000, 0.750000000000000, 0.035191580000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.507766380000000, 0.750000000000000, 0.035191580000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.007766380000000, 0.750000000000000, 0.535191580000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.507766380000000, 0.750000000000000, 0.535191580000000 ] mass: 15.999400 reduced_to: 45 - symbol: Sr # 49 coordinates: [ 0.263605395000000, 0.250000000000000, 0.003109040000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 50 coordinates: [ 0.763605395000000, 0.250000000000000, 0.003109040000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 51 coordinates: [ 0.263605395000000, 0.250000000000000, 0.503109040000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 52 coordinates: [ 0.763605395000000, 0.250000000000000, 0.503109040000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 53 coordinates: [ 0.486394605000000, 0.750000000000000, 0.253109040000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 54 coordinates: [ 0.986394605000000, 0.750000000000000, 0.253109040000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 55 coordinates: [ 0.486394605000000, 0.750000000000000, 0.753109040000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 56 coordinates: [ 0.986394605000000, 0.750000000000000, 0.753109040000000 ] mass: 87.620000 reduced_to: 53 - symbol: Sr # 57 coordinates: [ 0.013605395000000, 0.250000000000000, 0.246890960000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 58 coordinates: [ 0.513605395000000, 0.250000000000000, 0.246890960000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 59 coordinates: [ 0.013605395000000, 0.250000000000000, 0.746890960000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 60 coordinates: [ 0.513605395000000, 0.250000000000000, 0.746890960000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 61 coordinates: [ 0.236394605000000, 0.750000000000000, 0.496890960000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 62 coordinates: [ 0.736394605000000, 0.750000000000000, 0.496890960000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 63 coordinates: [ 0.236394605000000, 0.750000000000000, 0.996890960000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 64 coordinates: [ 0.736394605000000, 0.750000000000000, 0.996890960000000 ] mass: 87.620000 reduced_to: 61 - symbol: Hf # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 65 - symbol: Hf # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 65 - symbol: Hf # 67 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 65 - symbol: Hf # 68 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 65 - symbol: Hf # 69 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 178.490000 reduced_to: 69 - symbol: Hf # 70 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 178.490000 reduced_to: 69 - symbol: Hf # 71 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 178.490000 reduced_to: 69 - symbol: Hf # 72 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 178.490000 reduced_to: 69 - symbol: Hf # 73 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 178.490000 reduced_to: 73 - symbol: Hf # 74 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 178.490000 reduced_to: 73 - symbol: Hf # 75 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 178.490000 reduced_to: 73 - symbol: Hf # 76 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 178.490000 reduced_to: 73 - symbol: Hf # 77 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 77 - symbol: Hf # 78 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 77 - symbol: Hf # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 77 - symbol: Hf # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 178.490000 reduced_to: 77born_effective_charge:- # 1 (O) - [ -3.183100120000000, 0.053547940000000, -1.276216220000000 ] - [ 0.066576920000000, -1.859866440000000, -0.000329840000000 ] - [ -1.246297060000000, -0.000608610000000, -3.147654620000000 ]- # 2 (O) - [ -3.183100120000000, 0.053547940000000, 1.276216220000000 ] - [ 0.066576920000000, -1.859866440000000, 0.000329840000000 ] - [ 1.246297060000000, 0.000608610000000, -3.147654620000000 ]- # 3 (O) - [ -3.183100120000000, -0.053547940000000, 1.276216220000000 ] - [ -0.066576920000000, -1.859866440000000, -0.000329840000000 ] - [ 1.246297060000000, -0.000608610000000, -3.147654620000000 ]- # 4 (O) - [ -3.183100120000000, -0.053547940000000, -1.276216220000000 ] - [ -0.066576920000000, -1.859866440000000, 0.000329840000000 ] - [ -1.246297060000000, 0.000608610000000, -3.147654620000000 ]- # 5 (O) - [ -3.183100120000000, 0.053547940000000, -1.276216220000000 ] - [ 0.066576920000000, -1.859866440000000, -0.000329840000000 ] - [ -1.246297060000000, -0.000608610000000, -3.147654620000000 ]- # 6 (O) - [ -3.183100120000000, 0.053547940000000, 1.276216220000000 ] - [ 0.066576920000000, -1.859866440000000, 0.000329840000000 ] - [ 1.246297060000000, 0.000608610000000, -3.147654620000000 ]- # 7 (O) - [ -3.183100120000000, -0.053547940000000, 1.276216220000000 ] - [ -0.066576920000000, -1.859866440000000, -0.000329840000000 ] - [ 1.246297060000000, -0.000608610000000, -3.147654620000000 ]- # 8 (O) - [ -3.183100120000000, -0.053547940000000, -1.276216220000000 ] - [ -0.066576920000000, -1.859866440000000, 0.000329840000000 ] - [ -1.246297060000000, 0.000608610000000, -3.147654620000000 ]- # 9 (O) - [ -1.799044490000000, 0.000000000000000, 0.069839740000000 ] - [ 0.000000000000000, -4.480616650000000, 0.000000000000000 ] - [ 0.020335350000000, 0.000000000000000, -1.990597880000000 ]- # 10 (O) - [ -1.799044490000000, 0.000000000000000, -0.069839740000000 ] - [ 0.000000000000000, -4.480616650000000, 0.000000000000000 ] - [ -0.020335350000000, 0.000000000000000, -1.990597880000000 ]- # 11 (O) - [ -1.799044490000000, 0.000000000000000, -0.069839740000000 ] - [ 0.000000000000000, -4.480616650000000, 0.000000000000000 ] - [ -0.020335350000000, 0.000000000000000, -1.990597880000000 ]- # 12 (O) - [ -1.799044490000000, 0.000000000000000, 0.069839740000000 ] - [ 0.000000000000000, -4.480616650000000, 0.000000000000000 ] - [ 0.020335350000000, 0.000000000000000, -1.990597880000000 ]- # 13 (Sr) - [ 2.491607990000000, 0.000000000000000, -0.119888340000000 ] - [ 0.000000000000000, 2.482922840000000, 0.000000000000000 ] - [ -0.112962780000000, 0.000000000000000, 2.571048680000000 ]- # 14 (Sr) - [ 2.491607990000000, 0.000000000000000, 0.119888340000000 ] - [ 0.000000000000000, 2.482922840000000, 0.000000000000000 ] - [ 0.112962780000000, 0.000000000000000, 2.571048680000000 ]- # 15 (Sr) - [ 2.491607990000000, 0.000000000000000, 0.119888340000000 ] - [ 0.000000000000000, 2.482922840000000, 0.000000000000000 ] - [ 0.112962780000000, 0.000000000000000, 2.571048680000000 ]- # 16 (Sr) - [ 2.491607990000000, 0.000000000000000, -0.119888340000000 ] - [ 0.000000000000000, 2.482922840000000, 0.000000000000000 ] - [ -0.112962780000000, 0.000000000000000, 2.571048680000000 ]- # 17 (Hf) - [ 5.673636750000000, -0.064571610000000, -0.150111740000000 ] - [ -0.104219560000000, 5.717426680000000, -0.258835870000000 ] - [ 0.248724770000000, 0.404421530000000, 5.714858440000000 ]- # 18 (Hf) - [ 5.673636750000000, -0.064571610000000, 0.150111740000000 ] - [ -0.104219560000000, 5.717426680000000, 0.258835870000000 ] - [ -0.248724770000000, -0.404421530000000, 5.714858440000000 ]- # 19 (Hf) - [ 5.673636750000000, 0.064571610000000, 0.150111740000000 ] - [ 0.104219560000000, 5.717426680000000, -0.258835870000000 ] - [ -0.248724770000000, 0.404421530000000, 5.714858440000000 ]- # 20 (Hf) - [ 5.673636750000000, 0.064571610000000, -0.150111740000000 ] - [ 0.104219560000000, 5.717426680000000, 0.258835870000000 ] - [ 0.248724770000000, -0.404421530000000, 5.714858440000000 ]dielectric_constant: - [ 4.463129980000000, 0.000000000000000, 0.000000000000000 ] - 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