# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0e398469-716d-4c5b-a055-f562327f36c3/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 In2HgSe4 / I-4 (82) / materials id 20731](https://mdr.nims.go.jp/datasets/f152cfe9-9213-4f5e-8264-07c9175d39f8) ## 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: "I-4" number: 82 Hall_symbol: "I -4"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: - [ -2.920175795000000, 2.920175795000000, 5.752906835000000 ] # a - [ 2.920175795000000, -2.920175795000000, 5.752906835000000 ] # b - [ 2.920175795000000, 2.920175795000000, -5.752906835000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.087288240000000, 0.577846570000000, 0.946254350000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.858966110000000, 0.912711760000000, 0.490558330000000 ] mass: 78.960000 - symbol: Se # 3 coordinates: [ 0.422153430000000, 0.368407780000000, 0.509441670000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.631592220000000, 0.141033890000000, 0.053745650000000 ] mass: 78.960000 - symbol: In # 5 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 114.818000 - symbol: In # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 114.818000 - symbol: Hg # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.171222568468690, 0.086912584253592 ] # a* - [ 0.171222568468690, 0.000000000000000, 0.086912584253592 ] # b* - [ 0.171222568468690, 0.171222568468690, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.840351590000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.840351590000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.505813670000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.218406340000000, 0.727848010000000, 0.359440230000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.772151990000000, 0.718406340000000, 0.140559770000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.227848010000000, 0.281593660000000, 0.140559770000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.781593660000000, 0.272151990000000, 0.359440230000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.718406340000000, 0.227848010000000, 0.859440230000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 6 coordinates: [ 0.272151990000000, 0.218406340000000, 0.640559770000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 7 coordinates: [ 0.727848010000000, 0.781593660000000, 0.640559770000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 8 coordinates: [ 0.281593660000000, 0.772151990000000, 0.859440230000000 ] mass: 78.960000 reduced_to: 4 - symbol: In # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 9 - symbol: In # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 10 - symbol: In # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 9 - symbol: In # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 10 - symbol: Hg # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 13supercell: lattice: - [ 11.680703180000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.680703180000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.011627340000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.109203170000000, 0.363924005000000, 0.179720115000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.609203170000000, 0.363924005000000, 0.179720115000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 3 coordinates: [ 0.109203170000000, 0.863924005000000, 0.179720115000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.609203170000000, 0.863924005000000, 0.179720115000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 5 coordinates: [ 0.109203170000000, 0.363924005000000, 0.679720115000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 6 coordinates: [ 0.609203170000000, 0.363924005000000, 0.679720115000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 7 coordinates: [ 0.109203170000000, 0.863924005000000, 0.679720115000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 8 coordinates: [ 0.609203170000000, 0.863924005000000, 0.679720115000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 9 coordinates: [ 0.386075995000000, 0.359203170000000, 0.070279885000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.886075995000000, 0.359203170000000, 0.070279885000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 11 coordinates: [ 0.386075995000000, 0.859203170000000, 0.070279885000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 12 coordinates: [ 0.886075995000000, 0.859203170000000, 0.070279885000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 13 coordinates: [ 0.386075995000000, 0.359203170000000, 0.570279885000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 14 coordinates: [ 0.886075995000000, 0.359203170000000, 0.570279885000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 15 coordinates: [ 0.386075995000000, 0.859203170000000, 0.570279885000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 16 coordinates: [ 0.886075995000000, 0.859203170000000, 0.570279885000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 17 coordinates: [ 0.113924005000000, 0.140796830000000, 0.070279885000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.613924005000000, 0.140796830000000, 0.070279885000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.113924005000000, 0.640796830000000, 0.070279885000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 20 coordinates: [ 0.613924005000000, 0.640796830000000, 0.070279885000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 21 coordinates: [ 0.113924005000000, 0.140796830000000, 0.570279885000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 22 coordinates: [ 0.613924005000000, 0.140796830000000, 0.570279885000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 23 coordinates: [ 0.113924005000000, 0.640796830000000, 0.570279885000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 24 coordinates: [ 0.613924005000000, 0.640796830000000, 0.570279885000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 25 coordinates: [ 0.390796830000000, 0.136075995000000, 0.179720115000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.890796830000000, 0.136075995000000, 0.179720115000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.390796830000000, 0.636075995000000, 0.179720115000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.890796830000000, 0.636075995000000, 0.179720115000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.390796830000000, 0.136075995000000, 0.679720115000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 30 coordinates: [ 0.890796830000000, 0.136075995000000, 0.679720115000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 31 coordinates: [ 0.390796830000000, 0.636075995000000, 0.679720115000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 32 coordinates: [ 0.890796830000000, 0.636075995000000, 0.679720115000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 33 coordinates: [ 0.359203170000000, 0.113924005000000, 0.429720115000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 34 coordinates: [ 0.859203170000000, 0.113924005000000, 0.429720115000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 35 coordinates: [ 0.359203170000000, 0.613924005000000, 0.429720115000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 36 coordinates: [ 0.859203170000000, 0.613924005000000, 0.429720115000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 37 coordinates: [ 0.359203170000000, 0.113924005000000, 0.929720115000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 38 coordinates: [ 0.859203170000000, 0.113924005000000, 0.929720115000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 39 coordinates: [ 0.359203170000000, 0.613924005000000, 0.929720115000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 40 coordinates: [ 0.859203170000000, 0.613924005000000, 0.929720115000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 41 coordinates: [ 0.136075995000000, 0.109203170000000, 0.320279885000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 42 coordinates: [ 0.636075995000000, 0.109203170000000, 0.320279885000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 43 coordinates: [ 0.136075995000000, 0.609203170000000, 0.320279885000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 44 coordinates: [ 0.636075995000000, 0.609203170000000, 0.320279885000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 45 coordinates: [ 0.136075995000000, 0.109203170000000, 0.820279885000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 46 coordinates: [ 0.636075995000000, 0.109203170000000, 0.820279885000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 47 coordinates: [ 0.136075995000000, 0.609203170000000, 0.820279885000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 48 coordinates: [ 0.636075995000000, 0.609203170000000, 0.820279885000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 49 coordinates: [ 0.363924005000000, 0.390796830000000, 0.320279885000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 50 coordinates: [ 0.863924005000000, 0.390796830000000, 0.320279885000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 51 coordinates: [ 0.363924005000000, 0.890796830000000, 0.320279885000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 52 coordinates: [ 0.863924005000000, 0.890796830000000, 0.320279885000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 53 coordinates: [ 0.363924005000000, 0.390796830000000, 0.820279885000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 54 coordinates: [ 0.863924005000000, 0.390796830000000, 0.820279885000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 55 coordinates: [ 0.363924005000000, 0.890796830000000, 0.820279885000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 56 coordinates: [ 0.863924005000000, 0.890796830000000, 0.820279885000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 57 coordinates: [ 0.140796830000000, 0.386075995000000, 0.429720115000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 58 coordinates: [ 0.640796830000000, 0.386075995000000, 0.429720115000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 59 coordinates: [ 0.140796830000000, 0.886075995000000, 0.429720115000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 60 coordinates: [ 0.640796830000000, 0.886075995000000, 0.429720115000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 61 coordinates: [ 0.140796830000000, 0.386075995000000, 0.929720115000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 62 coordinates: [ 0.640796830000000, 0.386075995000000, 0.929720115000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 63 coordinates: [ 0.140796830000000, 0.886075995000000, 0.929720115000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 64 coordinates: [ 0.640796830000000, 0.886075995000000, 0.929720115000000 ] mass: 78.960000 reduced_to: 25 - symbol: In # 65 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 114.818000 reduced_to: 65 - symbol: In # 66 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 114.818000 reduced_to: 65 - symbol: In # 67 coordinates: [ 0.250000000000000, 0.500000000000000, 0.125000000000000 ] mass: 114.818000 reduced_to: 65 - symbol: In # 68 coordinates: [ 0.750000000000000, 0.500000000000000, 0.125000000000000 ] mass: 114.818000 reduced_to: 65 - symbol: In # 69 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 114.818000 reduced_to: 65 - symbol: In # 70 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625000000000000 ] mass: 114.818000 reduced_to: 65 - symbol: In # 71 coordinates: [ 0.250000000000000, 0.500000000000000, 0.625000000000000 ] mass: 114.818000 reduced_to: 65 - symbol: In # 72 coordinates: [ 0.750000000000000, 0.500000000000000, 0.625000000000000 ] mass: 114.818000 reduced_to: 65 - symbol: In # 73 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 74 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 75 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 76 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 77 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 78 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 79 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 81 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 114.818000 reduced_to: 65 - symbol: In # 82 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 114.818000 reduced_to: 65 - symbol: In # 83 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 114.818000 reduced_to: 65 - symbol: In # 84 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 114.818000 reduced_to: 65 - symbol: In # 85 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 114.818000 reduced_to: 65 - symbol: In # 86 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 114.818000 reduced_to: 65 - symbol: In # 87 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 114.818000 reduced_to: 65 - symbol: In # 88 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 114.818000 reduced_to: 65 - symbol: In # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 73 - symbol: In # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 73 - symbol: Hg # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 105 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 106 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 107 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 108 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 109 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 110 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 111 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 97 - symbol: Hg # 112 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 97born_effective_charge:- # 1 (Se) - [ -2.544126800000000, 0.936501530000000, 0.457431270000000 ] - [ 0.545350440000000, -2.148448140000000, 0.355589340000000 ] - [ 0.518367500000000, 0.637106380000000, -2.218215580000000 ]- # 2 (Se) - [ -2.148448140000000, -0.545350440000000, 0.355589340000000 ] - [ -0.936501530000000, -2.544126800000000, -0.457431270000000 ] - [ 0.637106380000000, -0.518367500000000, -2.218215580000000 ]- # 3 (Se) - [ -2.148448140000000, -0.545350440000000, -0.355589340000000 ] - [ -0.936501530000000, -2.544126800000000, 0.457431270000000 ] - [ -0.637106380000000, 0.518367500000000, -2.218215580000000 ]- # 4 (Se) - [ -2.544126800000000, 0.936501530000000, -0.457431270000000 ] - [ 0.545350440000000, -2.148448140000000, -0.355589340000000 ] - [ -0.518367500000000, -0.637106380000000, -2.218215580000000 ]- # 5 (In) - [ 2.613842100000000, -0.125880740000000, -0.000000000000000 ] - [ 0.125880740000000, 2.613842100000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.051312060000000 ]- # 6 (In) - [ 3.037125180000000, -0.950571110000000, -0.000000000000000 ] - [ 0.950571110000000, 3.037125180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.915430570000000 ]- # 7 (Hg) - [ 3.734182600000000, 0.294149660000000, 0.000000000000000 ] - [ -0.294149660000000, 3.734182600000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.906119690000000 ]dielectric_constant: - [ 35.271842430000000, 0.000001080000000, 0.000000000000000 ] - [ -0.000001080000000, 35.271842430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 14.001969270000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0658687900000000, 0.0055432700000000, 0.0144470000000000 ] - [ 0.0009791200000000, -0.0023008700000000, -0.0022261100000000 ] - [ 0.0001723700000000, -0.0022373700000000, -0.0019994000000000 ] - [ 0.0016605100000000, -0.0029608100000000, -0.0023572500000000 ] - [ 0.0004707300000000, -0.0022773600000000, -0.0023747500000000 ] - [ 0.0004359100000000, -0.0022684300000000, -0.0023531700000000 ] - [ 0.0004334200000000, -0.0022681600000000, -0.0023514000000000 ] - [ 0.0004583500000000, -0.0022850200000000, -0.0023589500000000 ] - [ 0.0045142000000000, 0.0009612700000000, -0.0008542300000000 ] - [ 0.0035642300000000, 0.0010681900000000, 0.0038023100000000 ] - [ 0.0022347600000000, 0.0002681100000000, 0.0022202600000000 ] - 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