# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5d6feb92-ec28-417c-afaa-475b140d60d3/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 LiCuF4 / I4/mcm (140) / materials id 753541](https://mdr.nims.go.jp/datasets/745ca73a-99e2-45b6-a772-266fc675362d) ## 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: "I4/mcm" number: 140 Hall_symbol: "-I 4 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -2.559190760000000, 2.559190760000000, 4.767773775000000 ] # a - [ 2.559190760000000, -2.559190760000000, 4.767773775000000 ] # b - [ 2.559190760000000, 2.559190760000000, -4.767773775000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Cu # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 - symbol: F # 5 coordinates: [ 0.452601030000000, 0.305304430000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.952601030000000, 0.452601030000000, 0.147296600000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.194695570000000, 0.047398970000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.305304430000000, 0.805304430000000, 0.852703400000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.694695570000000, 0.194695570000000, 0.147296600000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.805304430000000, 0.952601030000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.047398970000000, 0.547398970000000, 0.852703400000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.547398970000000, 0.694695570000000, 0.500000000000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.195374259635104, 0.104870747563940 ] # a* - [ 0.195374259635104, 0.000000000000000, 0.104870747563940 ] # b* - [ 0.195374259635104, 0.195374259635104, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.118381520000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.118381520000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.535547550000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Cu # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 6 - symbol: F # 9 coordinates: [ 0.176351700000000, 0.323648300000000, 0.128952730000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.323648300000000, 0.823648300000000, 0.128952730000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.676351700000000, 0.823648300000000, 0.371047270000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.676351700000000, 0.176351700000000, 0.128952730000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.823648300000000, 0.323648300000000, 0.371047270000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.823648300000000, 0.676351700000000, 0.128952730000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.176351700000000, 0.676351700000000, 0.371047270000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.323648300000000, 0.176351700000000, 0.371047270000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.676351700000000, 0.823648300000000, 0.628952730000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 18 coordinates: [ 0.823648300000000, 0.323648300000000, 0.628952730000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 19 coordinates: [ 0.176351700000000, 0.323648300000000, 0.871047270000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 20 coordinates: [ 0.176351700000000, 0.676351700000000, 0.628952730000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 21 coordinates: [ 0.323648300000000, 0.823648300000000, 0.871047270000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 22 coordinates: [ 0.323648300000000, 0.176351700000000, 0.628952730000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 23 coordinates: [ 0.676351700000000, 0.176351700000000, 0.871047270000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 24 coordinates: [ 0.823648300000000, 0.676351700000000, 0.871047270000000 ] mass: 18.998403 reduced_to: 16supercell: lattice: - [ 10.236763040000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.236763040000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.535547550000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Cu # 17 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 19 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 25 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 26 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 27 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 29 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 30 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 31 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 32 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: F # 33 coordinates: [ 0.088175850000000, 0.161824150000000, 0.128952730000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.588175850000000, 0.161824150000000, 0.128952730000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.088175850000000, 0.661824150000000, 0.128952730000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 36 coordinates: [ 0.588175850000000, 0.661824150000000, 0.128952730000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 37 coordinates: [ 0.161824150000000, 0.411824150000000, 0.128952730000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.661824150000000, 0.411824150000000, 0.128952730000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.161824150000000, 0.911824150000000, 0.128952730000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 40 coordinates: [ 0.661824150000000, 0.911824150000000, 0.128952730000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 41 coordinates: [ 0.338175850000000, 0.411824150000000, 0.371047270000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.838175850000000, 0.411824150000000, 0.371047270000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.338175850000000, 0.911824150000000, 0.371047270000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 44 coordinates: [ 0.838175850000000, 0.911824150000000, 0.371047270000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 45 coordinates: [ 0.338175850000000, 0.088175850000000, 0.128952730000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.838175850000000, 0.088175850000000, 0.128952730000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 47 coordinates: [ 0.338175850000000, 0.588175850000000, 0.128952730000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 48 coordinates: [ 0.838175850000000, 0.588175850000000, 0.128952730000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 49 coordinates: [ 0.411824150000000, 0.161824150000000, 0.371047270000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.911824150000000, 0.161824150000000, 0.371047270000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.411824150000000, 0.661824150000000, 0.371047270000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 52 coordinates: [ 0.911824150000000, 0.661824150000000, 0.371047270000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 53 coordinates: [ 0.411824150000000, 0.338175850000000, 0.128952730000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.911824150000000, 0.338175850000000, 0.128952730000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 55 coordinates: [ 0.411824150000000, 0.838175850000000, 0.128952730000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 56 coordinates: [ 0.911824150000000, 0.838175850000000, 0.128952730000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 57 coordinates: [ 0.088175850000000, 0.338175850000000, 0.371047270000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.588175850000000, 0.338175850000000, 0.371047270000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 59 coordinates: [ 0.088175850000000, 0.838175850000000, 0.371047270000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 60 coordinates: [ 0.588175850000000, 0.838175850000000, 0.371047270000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 61 coordinates: [ 0.161824150000000, 0.088175850000000, 0.371047270000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.661824150000000, 0.088175850000000, 0.371047270000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 63 coordinates: [ 0.161824150000000, 0.588175850000000, 0.371047270000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 64 coordinates: [ 0.661824150000000, 0.588175850000000, 0.371047270000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 65 coordinates: [ 0.338175850000000, 0.411824150000000, 0.628952730000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 66 coordinates: [ 0.838175850000000, 0.411824150000000, 0.628952730000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 67 coordinates: [ 0.338175850000000, 0.911824150000000, 0.628952730000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 68 coordinates: [ 0.838175850000000, 0.911824150000000, 0.628952730000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 69 coordinates: [ 0.411824150000000, 0.161824150000000, 0.628952730000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 70 coordinates: [ 0.911824150000000, 0.161824150000000, 0.628952730000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 71 coordinates: [ 0.411824150000000, 0.661824150000000, 0.628952730000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 72 coordinates: [ 0.911824150000000, 0.661824150000000, 0.628952730000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 73 coordinates: [ 0.088175850000000, 0.161824150000000, 0.871047270000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 74 coordinates: [ 0.588175850000000, 0.161824150000000, 0.871047270000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 75 coordinates: [ 0.088175850000000, 0.661824150000000, 0.871047270000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 76 coordinates: [ 0.588175850000000, 0.661824150000000, 0.871047270000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 77 coordinates: [ 0.088175850000000, 0.338175850000000, 0.628952730000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 78 coordinates: [ 0.588175850000000, 0.338175850000000, 0.628952730000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 79 coordinates: [ 0.088175850000000, 0.838175850000000, 0.628952730000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 80 coordinates: [ 0.588175850000000, 0.838175850000000, 0.628952730000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 81 coordinates: [ 0.161824150000000, 0.411824150000000, 0.871047270000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 82 coordinates: [ 0.661824150000000, 0.411824150000000, 0.871047270000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 83 coordinates: [ 0.161824150000000, 0.911824150000000, 0.871047270000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 84 coordinates: [ 0.661824150000000, 0.911824150000000, 0.871047270000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 85 coordinates: [ 0.161824150000000, 0.088175850000000, 0.628952730000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 86 coordinates: [ 0.661824150000000, 0.088175850000000, 0.628952730000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 87 coordinates: [ 0.161824150000000, 0.588175850000000, 0.628952730000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 88 coordinates: [ 0.661824150000000, 0.588175850000000, 0.628952730000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 89 coordinates: [ 0.338175850000000, 0.088175850000000, 0.871047270000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 90 coordinates: [ 0.838175850000000, 0.088175850000000, 0.871047270000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 91 coordinates: [ 0.338175850000000, 0.588175850000000, 0.871047270000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 92 coordinates: [ 0.838175850000000, 0.588175850000000, 0.871047270000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 93 coordinates: [ 0.411824150000000, 0.338175850000000, 0.871047270000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 94 coordinates: [ 0.911824150000000, 0.338175850000000, 0.871047270000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 95 coordinates: [ 0.411824150000000, 0.838175850000000, 0.871047270000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 96 coordinates: [ 0.911824150000000, 0.838175850000000, 0.871047270000000 ] mass: 18.998403 reduced_to: 61born_effective_charge:- # 1 (Li) - [ 1.235561720000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.235561720000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.519978690000000 ]- # 2 (Li) - [ 1.235561720000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.235561720000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.519978690000000 ]- # 3 (Cu) - [ 2.081166930000000, -0.114967770000000, 0.000000000000000 ] - [ -0.114967760000000, 2.081166930000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.593155290000000 ]- # 4 (Cu) - [ 2.081166930000000, 0.114967760000000, 0.000000000000000 ] - [ 0.114967770000000, 2.081166930000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.593155290000000 ]- # 5 (F) - [ -0.829182160000000, 0.130742210000000, -0.340552570000000 ] - [ 0.130742210000000, -0.829182160000000, 0.340552580000000 ] - [ -0.321165950000000, 0.321165950000000, -0.778283490000000 ]- # 6 (F) - [ -0.829182160000000, -0.130742210000000, 0.340552580000000 ] - [ -0.130742210000000, -0.829182160000000, 0.340552570000000 ] - [ 0.321165950000000, 0.321165950000000, -0.778283490000000 ]- # 7 (F) - [ -0.829182160000000, 0.130742210000000, 0.340552570000000 ] - [ 0.130742210000000, -0.829182160000000, -0.340552580000000 ] - [ 0.321165950000000, -0.321165950000000, -0.778283490000000 ]- # 8 (F) - [ -0.829182160000000, -0.130742210000000, -0.340552580000000 ] - [ -0.130742210000000, -0.829182160000000, -0.340552570000000 ] - [ -0.321165950000000, -0.321165950000000, -0.778283490000000 ]- # 9 (F) - [ -0.829182160000000, -0.130742210000000, -0.340552580000000 ] - [ -0.130742210000000, -0.829182160000000, -0.340552570000000 ] - [ -0.321165950000000, -0.321165950000000, -0.778283490000000 ]- # 10 (F) - [ -0.829182160000000, 0.130742210000000, 0.340552570000000 ] - [ 0.130742210000000, -0.829182160000000, -0.340552580000000 ] - [ 0.321165950000000, -0.321165950000000, -0.778283490000000 ]- # 11 (F) - [ -0.829182160000000, -0.130742210000000, 0.340552580000000 ] - [ -0.130742210000000, -0.829182160000000, 0.340552570000000 ] - [ 0.321165950000000, 0.321165950000000, -0.778283490000000 ]- # 12 (F) - [ -0.829182160000000, 0.130742210000000, -0.340552570000000 ] - [ 0.130742210000000, -0.829182160000000, 0.340552580000000 ] - [ -0.321165950000000, 0.321165950000000, -0.778283490000000 ]dielectric_constant: - [ 3.350767850000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.350767850000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.111354090000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0087397500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0018461900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000018200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000800200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007420200000000, 0.0018528600000000, -0.0000609700000000 ] - [ 0.0007402300000000, -0.0018634800000000, -0.0000638200000000 ] - [ 0.0007420200000000, -0.0018528600000000, 0.0000609700000000 ] - [ 0.0007402300000000, 0.0018634800000000, 0.0000638200000000 ] - [ -0.0000469400000000, 0.0007757400000000, -0.0001447900000000 ] - [ -0.0000490800000000, -0.0007781200000000, -0.0001446400000000 ] - [ -0.0000469400000000, -0.0007757400000000, 0.0001447900000000 ] - [ -0.0000490800000000, 0.0007781200000000, 0.0001446400000000 ] - [ -0.0014771800000000, 0.0000000000000000, 0.0000000000000000 ] - 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