# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8911a602-0587-4450-8228-951f229d1951/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 Na2H4Pt / I4/mmm (139) / materials id 697096](https://mdr.nims.go.jp/datasets/49ad5fcc-6ecf-45cc-9460-6f71bb8ae743) ## 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/mmm" number: 139 Hall_symbol: "-I 4 2"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, 2 ]primitive_cell: lattice: - [ -2.568667375000000, 2.568667375000000, 3.289165480000000 ] # a - [ 2.568667375000000, -2.568667375000000, 3.289165480000000 ] # b - [ 2.568667375000000, 2.568667375000000, -3.289165480000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: H # 3 coordinates: [ 0.227137120000000, 0.227137120000000, 0.454274240000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.772862880000000, 0.772862880000000, 0.545725760000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.227137120000000, 0.772862880000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.772862880000000, 0.227137120000000, 0.000000000000000 ] mass: 1.007940 - symbol: Pt # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.194653463062729, 0.152014242834629 ] # a* - [ 0.194653463062729, 0.000000000000000, 0.152014242834629 ] # b* - [ 0.194653463062729, 0.194653463062729, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.137334750000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.137334750000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.578330960000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: H # 5 coordinates: [ 0.227137120000000, 0.227137120000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.272862880000000, 0.272862880000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.272862880000000, 0.727137120000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.727137120000000, 0.272862880000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.727137120000000, 0.727137120000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 10 coordinates: [ 0.772862880000000, 0.772862880000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 11 coordinates: [ 0.772862880000000, 0.227137120000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 12 coordinates: [ 0.227137120000000, 0.772862880000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 8 - symbol: Pt # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 13 - symbol: Pt # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 13supercell: lattice: - [ 10.274669500000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.274669500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.156661919999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 25 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 26 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 27 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 28 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 29 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 30 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 31 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 32 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: H # 33 coordinates: [ 0.113568560000000, 0.113568560000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.613568560000000, 0.113568560000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.113568560000000, 0.613568560000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.613568560000000, 0.613568560000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.113568560000000, 0.113568560000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 38 coordinates: [ 0.613568560000000, 0.113568560000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 39 coordinates: [ 0.113568560000000, 0.613568560000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 40 coordinates: [ 0.613568560000000, 0.613568560000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 41 coordinates: [ 0.136431440000000, 0.136431440000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.636431440000000, 0.136431440000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.136431440000000, 0.636431440000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 44 coordinates: [ 0.636431440000000, 0.636431440000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 45 coordinates: [ 0.136431440000000, 0.136431440000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 46 coordinates: [ 0.636431440000000, 0.136431440000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 47 coordinates: [ 0.136431440000000, 0.636431440000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 48 coordinates: [ 0.636431440000000, 0.636431440000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 49 coordinates: [ 0.136431440000000, 0.363568560000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.636431440000000, 0.363568560000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.136431440000000, 0.863568560000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 52 coordinates: [ 0.636431440000000, 0.863568560000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 53 coordinates: [ 0.136431440000000, 0.363568560000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 54 coordinates: [ 0.636431440000000, 0.363568560000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 55 coordinates: [ 0.136431440000000, 0.863568560000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 56 coordinates: [ 0.636431440000000, 0.863568560000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 57 coordinates: [ 0.363568560000000, 0.136431440000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 58 coordinates: [ 0.863568560000000, 0.136431440000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 59 coordinates: [ 0.363568560000000, 0.636431440000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 60 coordinates: [ 0.863568560000000, 0.636431440000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 61 coordinates: [ 0.363568560000000, 0.136431440000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 62 coordinates: [ 0.863568560000000, 0.136431440000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 63 coordinates: [ 0.363568560000000, 0.636431440000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 64 coordinates: [ 0.863568560000000, 0.636431440000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 65 coordinates: [ 0.363568560000000, 0.363568560000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 66 coordinates: [ 0.863568560000000, 0.363568560000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 67 coordinates: [ 0.363568560000000, 0.863568560000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 68 coordinates: [ 0.863568560000000, 0.863568560000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 69 coordinates: [ 0.363568560000000, 0.363568560000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 70 coordinates: [ 0.863568560000000, 0.363568560000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 71 coordinates: [ 0.363568560000000, 0.863568560000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 72 coordinates: [ 0.863568560000000, 0.863568560000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 73 coordinates: [ 0.386431440000000, 0.386431440000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 74 coordinates: [ 0.886431440000000, 0.386431440000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 75 coordinates: [ 0.386431440000000, 0.886431440000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 76 coordinates: [ 0.886431440000000, 0.886431440000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 77 coordinates: [ 0.386431440000000, 0.386431440000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 78 coordinates: [ 0.886431440000000, 0.386431440000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 79 coordinates: [ 0.386431440000000, 0.886431440000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 80 coordinates: [ 0.886431440000000, 0.886431440000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 81 coordinates: [ 0.386431440000000, 0.113568560000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 82 coordinates: [ 0.886431440000000, 0.113568560000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 83 coordinates: [ 0.386431440000000, 0.613568560000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 84 coordinates: [ 0.886431440000000, 0.613568560000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 85 coordinates: [ 0.386431440000000, 0.113568560000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 86 coordinates: [ 0.886431440000000, 0.113568560000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 87 coordinates: [ 0.386431440000000, 0.613568560000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 88 coordinates: [ 0.886431440000000, 0.613568560000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 89 coordinates: [ 0.113568560000000, 0.386431440000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 90 coordinates: [ 0.613568560000000, 0.386431440000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 91 coordinates: [ 0.113568560000000, 0.886431440000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 92 coordinates: [ 0.613568560000000, 0.886431440000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 93 coordinates: [ 0.113568560000000, 0.386431440000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 94 coordinates: [ 0.613568560000000, 0.386431440000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 95 coordinates: [ 0.113568560000000, 0.886431440000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 96 coordinates: [ 0.613568560000000, 0.886431440000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: Pt # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 105 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 106 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 107 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 108 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 109 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 110 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 111 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 112 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 97born_effective_charge:- # 1 (Na) - [ 1.008266600000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.008266600000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.050362750000000 ]- # 2 (Na) - [ 1.008266600000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.008266600000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.050362750000000 ]- # 3 (H) - [ -0.380531590000000, -0.484050400000000, 0.000000000000000 ] - [ -0.484050400000000, -0.380531590000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -0.069404810000000 ]- # 4 (H) - [ -0.380531590000000, -0.484050400000000, 0.000000000000000 ] - [ -0.484050400000000, -0.380531590000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -0.069404810000000 ]- # 5 (H) - [ -0.380531590000000, 0.484050400000000, 0.000000000000000 ] - [ 0.484050400000000, -0.380531590000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -0.069404810000000 ]- # 6 (H) - [ -0.380531590000000, 0.484050400000000, 0.000000000000000 ] - [ 0.484050400000000, -0.380531590000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -0.069404810000000 ]- # 7 (Pt) - [ -0.494406830000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -0.494406830000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.823106250000000 ]dielectric_constant: - [ 3.789542470000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.789542470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.712577110000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0214733300000000, 0.0000000000000000, -0.0001835600000000 ] - [ 0.0013181400000000, 0.0000000000000000, 0.0000030100000000 ] - [ 0.0000291900000000, 0.0000000000000000, -0.0000009900000000 ] - [ 0.0001238400000000, 0.0000000000000000, 0.0000003400000000 ] - [ -0.0001583300000000, 0.0000000000000000, 0.0000004200000000 ] - [ 0.0001575000000000, 0.0000000000000000, 0.0000007300000000 ] - [ 0.0000202100000000, 0.0000000000000000, 0.0000003100000000 ] - [ -0.0000285500000000, 0.0000000000000000, 0.0000005400000000 ] - [ 0.0010054000000000, -0.0018558000000000, -0.0004048900000000 ] - [ 0.0009988800000000, 0.0018376100000000, 0.0004052100000000 ] - [ 0.0010054000000000, 0.0018558000000000, -0.0004048900000000 ] - 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