# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/428731f9-b6b7-4c87-bf97-8d609b2074d4/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 Cd(InSe2)2 / I-4 (82) / materials id 22304](https://mdr.nims.go.jp/datasets/d365eeca-9b57-4ac8-8622-b74a3eb8975b) ## 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: - [ -2.919814960000000, 2.919814950000000, 5.756262155000000 ] # a - [ 2.919814960000000, -2.919814950000000, 5.756262155000000 ] # b - [ 2.919814950000000, 2.919814960000000, -5.756262155000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.088754200000000, 0.581866080000000, 0.949075520000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.860321320000000, 0.911245800000000, 0.493111880000000 ] mass: 78.960000 - symbol: Se # 3 coordinates: [ 0.418133920000000, 0.367209440000000, 0.506888120000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.632790560000000, 0.139678680000000, 0.050924480000000 ] mass: 78.960000 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: In # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 114.818000 - symbol: In # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 114.818000 reciprocal_lattice: # without 2pi - [ -0.000000000293244, 0.171243728697184, 0.086861922986897 ] # a* - [ 0.171243728697184, 0.000000000293244, 0.086861922986897 ] # b* - [ 0.171243728403940, 0.171243728990428, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.839629910000000, 0.000000010000000, 0.000000000000000 ] # a - [ -0.000000010000000, 5.839629910000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.512524310000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.221093700000000, 0.727981820000000, 0.360772380000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.772018180000000, 0.721093700000000, 0.139227620000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.227981820000000, 0.278906300000000, 0.139227620000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.778906300000000, 0.272018180000000, 0.360772380000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.721093700000000, 0.227981820000000, 0.860772380000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 6 coordinates: [ 0.272018180000000, 0.221093700000000, 0.639227620000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 7 coordinates: [ 0.727981820000000, 0.778906300000000, 0.639227620000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 8 coordinates: [ 0.278906300000000, 0.772018180000000, 0.860772380000000 ] mass: 78.960000 reduced_to: 4 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 9 - symbol: In # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 11 - symbol: In # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 12 - symbol: In # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 11 - symbol: In # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 12supercell: lattice: - [ 11.679259820000000, 0.000000020000000, 0.000000000000000 ] # a - [ -0.000000020000000, 11.679259820000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.025048620000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.110546850000000, 0.363990910000000, 0.180386190000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.610546850000000, 0.363990910000000, 0.180386190000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 3 coordinates: [ 0.110546850000000, 0.863990910000000, 0.180386190000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.610546850000000, 0.863990910000000, 0.180386190000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 5 coordinates: [ 0.110546850000000, 0.363990910000000, 0.680386190000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 6 coordinates: [ 0.610546850000000, 0.363990910000000, 0.680386190000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 7 coordinates: [ 0.110546850000000, 0.863990910000000, 0.680386190000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 8 coordinates: [ 0.610546850000000, 0.863990910000000, 0.680386190000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 9 coordinates: [ 0.386009090000000, 0.360546850000000, 0.069613810000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.886009090000000, 0.360546850000000, 0.069613810000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 11 coordinates: [ 0.386009090000000, 0.860546850000000, 0.069613810000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 12 coordinates: [ 0.886009090000000, 0.860546850000000, 0.069613810000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 13 coordinates: [ 0.386009090000000, 0.360546850000000, 0.569613810000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 14 coordinates: [ 0.886009090000000, 0.360546850000000, 0.569613810000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 15 coordinates: [ 0.386009090000000, 0.860546850000000, 0.569613810000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 16 coordinates: [ 0.886009090000000, 0.860546850000000, 0.569613810000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 17 coordinates: [ 0.113990910000000, 0.139453150000000, 0.069613810000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.613990910000000, 0.139453150000000, 0.069613810000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.113990910000000, 0.639453150000000, 0.069613810000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 20 coordinates: [ 0.613990910000000, 0.639453150000000, 0.069613810000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 21 coordinates: [ 0.113990910000000, 0.139453150000000, 0.569613810000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 22 coordinates: [ 0.613990910000000, 0.139453150000000, 0.569613810000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 23 coordinates: [ 0.113990910000000, 0.639453150000000, 0.569613810000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 24 coordinates: [ 0.613990910000000, 0.639453150000000, 0.569613810000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 25 coordinates: [ 0.389453150000000, 0.136009090000000, 0.180386190000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.889453150000000, 0.136009090000000, 0.180386190000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.389453150000000, 0.636009090000000, 0.180386190000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.889453150000000, 0.636009090000000, 0.180386190000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.389453150000000, 0.136009090000000, 0.680386190000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 30 coordinates: [ 0.889453150000000, 0.136009090000000, 0.680386190000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 31 coordinates: [ 0.389453150000000, 0.636009090000000, 0.680386190000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 32 coordinates: [ 0.889453150000000, 0.636009090000000, 0.680386190000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 33 coordinates: [ 0.360546850000000, 0.113990910000000, 0.430386190000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 34 coordinates: [ 0.860546850000000, 0.113990910000000, 0.430386190000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 35 coordinates: [ 0.360546850000000, 0.613990910000000, 0.430386190000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 36 coordinates: [ 0.860546850000000, 0.613990910000000, 0.430386190000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 37 coordinates: [ 0.360546850000000, 0.113990910000000, 0.930386190000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 38 coordinates: [ 0.860546850000000, 0.113990910000000, 0.930386190000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 39 coordinates: [ 0.360546850000000, 0.613990910000000, 0.930386190000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 40 coordinates: [ 0.860546850000000, 0.613990910000000, 0.930386190000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 41 coordinates: [ 0.136009090000000, 0.110546850000000, 0.319613810000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 42 coordinates: [ 0.636009090000000, 0.110546850000000, 0.319613810000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 43 coordinates: [ 0.136009090000000, 0.610546850000000, 0.319613810000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 44 coordinates: [ 0.636009090000000, 0.610546850000000, 0.319613810000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 45 coordinates: [ 0.136009090000000, 0.110546850000000, 0.819613810000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 46 coordinates: [ 0.636009090000000, 0.110546850000000, 0.819613810000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 47 coordinates: [ 0.136009090000000, 0.610546850000000, 0.819613810000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 48 coordinates: [ 0.636009090000000, 0.610546850000000, 0.819613810000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 49 coordinates: [ 0.363990910000000, 0.389453150000000, 0.319613810000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 50 coordinates: [ 0.863990910000000, 0.389453150000000, 0.319613810000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 51 coordinates: [ 0.363990910000000, 0.889453150000000, 0.319613810000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 52 coordinates: [ 0.863990910000000, 0.889453150000000, 0.319613810000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 53 coordinates: [ 0.363990910000000, 0.389453150000000, 0.819613810000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 54 coordinates: [ 0.863990910000000, 0.389453150000000, 0.819613810000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 55 coordinates: [ 0.363990910000000, 0.889453150000000, 0.819613810000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 56 coordinates: [ 0.863990910000000, 0.889453150000000, 0.819613810000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 57 coordinates: [ 0.139453150000000, 0.386009090000000, 0.430386190000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 58 coordinates: [ 0.639453150000000, 0.386009090000000, 0.430386190000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 59 coordinates: [ 0.139453150000000, 0.886009090000000, 0.430386190000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 60 coordinates: [ 0.639453150000000, 0.886009090000000, 0.430386190000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 61 coordinates: [ 0.139453150000000, 0.386009090000000, 0.930386190000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 62 coordinates: [ 0.639453150000000, 0.386009090000000, 0.930386190000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 63 coordinates: [ 0.139453150000000, 0.886009090000000, 0.930386190000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 64 coordinates: [ 0.639453150000000, 0.886009090000000, 0.930386190000000 ] mass: 78.960000 reduced_to: 25 - symbol: Cd # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 73 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 74 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 75 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 76 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 77 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 78 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 79 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: In # 81 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 81 - symbol: In # 82 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 81 - symbol: In # 83 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 81 - symbol: In # 84 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 81 - symbol: In # 85 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 81 - symbol: In # 86 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 81 - symbol: In # 87 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 81 - symbol: In # 88 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 81 - symbol: In # 89 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 114.818000 reduced_to: 89 - symbol: In # 90 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 114.818000 reduced_to: 89 - symbol: In # 91 coordinates: [ 0.250000000000000, 0.500000000000000, 0.125000000000000 ] mass: 114.818000 reduced_to: 89 - symbol: In # 92 coordinates: [ 0.750000000000000, 0.500000000000000, 0.125000000000000 ] mass: 114.818000 reduced_to: 89 - symbol: In # 93 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 114.818000 reduced_to: 89 - symbol: In # 94 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625000000000000 ] mass: 114.818000 reduced_to: 89 - symbol: In # 95 coordinates: [ 0.250000000000000, 0.500000000000000, 0.625000000000000 ] mass: 114.818000 reduced_to: 89 - symbol: In # 96 coordinates: [ 0.750000000000000, 0.500000000000000, 0.625000000000000 ] mass: 114.818000 reduced_to: 89 - symbol: In # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 81 - symbol: In # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 81 - symbol: In # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 81 - symbol: In # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 81 - symbol: In # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 81 - symbol: In # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 81 - symbol: In # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 81 - symbol: In # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 81 - symbol: In # 105 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 114.818000 reduced_to: 89 - symbol: In # 106 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 114.818000 reduced_to: 89 - symbol: In # 107 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 114.818000 reduced_to: 89 - symbol: In # 108 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 114.818000 reduced_to: 89 - symbol: In # 109 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 114.818000 reduced_to: 89 - symbol: In # 110 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 114.818000 reduced_to: 89 - symbol: In # 111 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 114.818000 reduced_to: 89 - symbol: In # 112 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 114.818000 reduced_to: 89born_effective_charge:- # 1 (Se) - [ -2.151379920000000, 0.463008050000000, 0.496549340000000 ] - [ 0.401444040000000, -1.829075660000000, 0.386239060000000 ] - [ 0.489444870000000, 0.489488930000000, -2.026567250000000 ]- # 2 (Se) - [ -1.829075660000000, -0.401444040000000, 0.386239060000000 ] - [ -0.463008050000000, -2.151379920000000, -0.496549340000000 ] - [ 0.489488930000000, -0.489444870000000, -2.026567250000000 ]- # 3 (Se) - [ -1.829075660000000, -0.401444040000000, -0.386239060000000 ] - [ -0.463008050000000, -2.151379920000000, 0.496549340000000 ] - [ -0.489488930000000, 0.489444870000000, -2.026567250000000 ]- # 4 (Se) - [ -2.151379920000000, 0.463008050000000, -0.496549340000000 ] - [ 0.401444040000000, -1.829075660000000, -0.386239060000000 ] - [ -0.489444870000000, -0.489488930000000, -2.026567250000000 ]- # 5 (Cd) - [ 2.483345300000000, 0.402171440000000, 0.000000000000000 ] - [ -0.402171440000000, 2.483345300000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.230893940000000 ]- # 6 (In) - [ 2.808073610000000, -0.734119970000000, 0.000000000000000 ] - [ 0.734119970000000, 2.808073610000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.920742080000000 ]- # 7 (In) - [ 2.669492260000000, 0.208820500000000, -0.000000000000000 ] - [ -0.208820500000000, 2.669492260000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.954632980000000 ]dielectric_constant: - [ 13.282423000000000, -0.000000750000000, 0.000000000000000 ] - [ 0.000000750000000, 13.282423000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 10.063032560000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000171244, 0.0000000000000000 ] forces: - [ -0.0672160200000000, 0.0065799000000000, 0.0147481000000000 ] - [ 0.0007028300000000, -0.0024694200000000, -0.0021641700000000 ] - [ -0.0001722400000000, -0.0024527600000000, -0.0019002200000000 ] - [ 0.0011809300000000, -0.0030174900000000, -0.0023796100000000 ] - [ 0.0001135800000000, -0.0024620000000000, -0.0022969800000000 ] - [ 0.0000826000000000, -0.0024563500000000, -0.0022811700000000 ] - [ 0.0000780700000000, -0.0024561600000000, -0.0022787500000000 ] - [ 0.0001035000000000, -0.0024693600000000, -0.0022842100000000 ] - [ 0.0046245800000000, 0.0006535900000000, -0.0010180500000000 ] - [ 0.0038107000000000, 0.0007893100000000, 0.0037681100000000 ] - [ 0.0024121100000000, -0.0001075700000000, 0.0021315400000000 ] - [ 0.0023726200000000, -0.0000275500000000, 0.0024762100000000 ] - [ 0.0025038900000000, 0.0000543700000000, 0.0020961100000000 ] - [ 0.0025546000000000, 0.0000558000000000, 0.0022078800000000 ] - [ 0.0024376900000000, 0.0000645700000000, 0.0022061100000000 ] - [ 0.0025285700000000, 0.0000582500000000, 0.0021014500000000 ] - [ -0.0029895500000000, -0.0007952100000000, 0.0017354800000000 ] - [ -0.0022141000000000, 0.0000249400000000, 0.0023687500000000 ] - [ -0.0026759700000000, -0.0006670500000000, 0.0028363200000000 ] - [ -0.0021559800000000, 0.0001063700000000, 0.0024767700000000 ] - [ -0.0025469100000000, -0.0000561200000000, 0.0021465300000000 ] - [ -0.0024431000000000, -0.0000583700000000, 0.0021445500000000 ] - [ -0.0025257900000000, -0.0000541600000000, 0.0021391500000000 ] - [ -0.0024782100000000, -0.0000644900000000, 0.0021357800000000 ] - [ 0.0020783600000000, -0.0003858700000000, -0.0016322900000000 ] - [ 0.0007366500000000, 0.0031868900000000, -0.0017468800000000 ] - [ 0.0019965600000000, 0.0047759500000000, -0.0019548300000000 ] - 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