# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7348be02-8da8-4035-8760-817b6b61618c/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 CuI / P1 (1) / materials id 673245](https://mdr.nims.go.jp/datasets/03a47929-3598-44e5-aaf7-74e02a6ead47) ## 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: "P1" number: 1 Hall_symbol: "P 1"supercell_matrix:- [ 4, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.192133160000000, -0.000001690000000, 0.001291840000000 ] # a - [ -0.000003400000000, 8.406926380000000, -0.000006470000000 ] # b - [ -4.194017530000000, -0.000002860000000, 5.905217100000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.195100870000000, 0.625006700000000, 0.731725070000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.195100710000000, 0.374993780000000, 0.231725030000000 ] mass: 63.546000 - symbol: Cu # 3 coordinates: [ 0.195430490000000, 0.124999690000000, 0.731704860000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.195430480000000, 0.875000880000000, 0.231704920000000 ] mass: 63.546000 - symbol: I # 5 coordinates: [ 0.945249480000000, 0.624995460000000, 0.981842480000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.945249350000000, 0.375004020000000, 0.481842420000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.945519300000000, 0.124999940000000, 0.981827570000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.945519300000000, 0.874999520000000, 0.481827630000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.238489844884927, 0.000000226808155, 0.169380832785134 ] # a* - [ 0.000000047924605, 0.118949536941319, 0.000000091646471 ] # b* - [ -0.000052172632384, 0.000000130276413, 0.169304730060740 ] # c*unit_cell: lattice: - [ 4.192133160000000, -0.000001690000000, 0.001291840000000 ] # a - [ -0.000003400000000, 8.406926380000000, -0.000006470000000 ] # b - [ -4.194017530000000, -0.000002860000000, 5.905217100000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.195100870000000, 0.625006700000000, 0.731725070000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.195100710000000, 0.374993780000000, 0.231725030000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.195430490000000, 0.124999690000000, 0.731704860000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.195430480000000, 0.875000880000000, 0.231704920000000 ] mass: 63.546000 reduced_to: 4 - symbol: I # 5 coordinates: [ 0.945249480000000, 0.624995460000000, 0.981842480000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.945249350000000, 0.375004020000000, 0.481842420000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.945519300000000, 0.124999940000000, 0.981827570000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.945519300000000, 0.874999520000000, 0.481827630000000 ] mass: 126.904470 reduced_to: 8supercell: lattice: - [ 16.768532640000000, -0.000006760000000, 0.005167360000000 ] # a - [ -0.000006800000000, 16.813852760000000, -0.000012940000000 ] # b - [ -8.388035060000000, -0.000005720000000, 11.810434200000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.048775217500000, 0.312503350000000, 0.365862535000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.298775217500000, 0.312503350000000, 0.365862535000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.548775217500000, 0.312503350000000, 0.365862535000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.798775217500000, 0.312503350000000, 0.365862535000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.048775217500000, 0.812503350000000, 0.365862535000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 6 coordinates: [ 0.298775217500000, 0.812503350000000, 0.365862535000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 7 coordinates: [ 0.548775217500000, 0.812503350000000, 0.365862535000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 8 coordinates: [ 0.798775217500000, 0.812503350000000, 0.365862535000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 9 coordinates: [ 0.048775217500000, 0.312503350000000, 0.865862535000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 10 coordinates: [ 0.298775217500000, 0.312503350000000, 0.865862535000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 11 coordinates: [ 0.548775217500000, 0.312503350000000, 0.865862535000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 12 coordinates: [ 0.798775217500000, 0.312503350000000, 0.865862535000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 13 coordinates: [ 0.048775217500000, 0.812503350000000, 0.865862535000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 14 coordinates: [ 0.298775217500000, 0.812503350000000, 0.865862535000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 15 coordinates: [ 0.548775217500000, 0.812503350000000, 0.865862535000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 16 coordinates: [ 0.798775217500000, 0.812503350000000, 0.865862535000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 17 coordinates: [ 0.048775177500000, 0.187496890000000, 0.115862515000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.298775177500000, 0.187496890000000, 0.115862515000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 19 coordinates: [ 0.548775177500000, 0.187496890000000, 0.115862515000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 20 coordinates: [ 0.798775177500000, 0.187496890000000, 0.115862515000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 21 coordinates: [ 0.048775177500000, 0.687496890000000, 0.115862515000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 22 coordinates: [ 0.298775177500000, 0.687496890000000, 0.115862515000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 23 coordinates: [ 0.548775177500000, 0.687496890000000, 0.115862515000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 24 coordinates: [ 0.798775177500000, 0.687496890000000, 0.115862515000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 25 coordinates: [ 0.048775177500000, 0.187496890000000, 0.615862515000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 26 coordinates: [ 0.298775177500000, 0.187496890000000, 0.615862515000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 27 coordinates: [ 0.548775177500000, 0.187496890000000, 0.615862515000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 28 coordinates: [ 0.798775177500000, 0.187496890000000, 0.615862515000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 29 coordinates: [ 0.048775177500000, 0.687496890000000, 0.615862515000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 30 coordinates: [ 0.298775177500000, 0.687496890000000, 0.615862515000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 31 coordinates: [ 0.548775177500000, 0.687496890000000, 0.615862515000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 32 coordinates: [ 0.798775177500000, 0.687496890000000, 0.615862515000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 33 coordinates: [ 0.048857622500000, 0.062499845000000, 0.365852430000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 34 coordinates: [ 0.298857622500000, 0.062499845000000, 0.365852430000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 35 coordinates: [ 0.548857622500000, 0.062499845000000, 0.365852430000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 36 coordinates: [ 0.798857622500000, 0.062499845000000, 0.365852430000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 37 coordinates: [ 0.048857622500000, 0.562499845000000, 0.365852430000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 38 coordinates: [ 0.298857622500000, 0.562499845000000, 0.365852430000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 39 coordinates: [ 0.548857622500000, 0.562499845000000, 0.365852430000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 40 coordinates: [ 0.798857622500000, 0.562499845000000, 0.365852430000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 41 coordinates: [ 0.048857622500000, 0.062499845000000, 0.865852430000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 42 coordinates: [ 0.298857622500000, 0.062499845000000, 0.865852430000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 43 coordinates: [ 0.548857622500000, 0.062499845000000, 0.865852430000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 44 coordinates: [ 0.798857622500000, 0.062499845000000, 0.865852430000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 45 coordinates: [ 0.048857622500000, 0.562499845000000, 0.865852430000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 46 coordinates: [ 0.298857622500000, 0.562499845000000, 0.865852430000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 47 coordinates: [ 0.548857622500000, 0.562499845000000, 0.865852430000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 48 coordinates: [ 0.798857622500000, 0.562499845000000, 0.865852430000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 49 coordinates: [ 0.048857620000000, 0.437500440000000, 0.115852460000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 50 coordinates: [ 0.298857620000000, 0.437500440000000, 0.115852460000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 51 coordinates: [ 0.548857620000000, 0.437500440000000, 0.115852460000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 52 coordinates: [ 0.798857620000000, 0.437500440000000, 0.115852460000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 53 coordinates: [ 0.048857620000000, 0.937500440000000, 0.115852460000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 54 coordinates: [ 0.298857620000000, 0.937500440000000, 0.115852460000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 55 coordinates: [ 0.548857620000000, 0.937500440000000, 0.115852460000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 56 coordinates: [ 0.798857620000000, 0.937500440000000, 0.115852460000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 57 coordinates: [ 0.048857620000000, 0.437500440000000, 0.615852460000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 58 coordinates: [ 0.298857620000000, 0.437500440000000, 0.615852460000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 59 coordinates: [ 0.548857620000000, 0.437500440000000, 0.615852460000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 60 coordinates: [ 0.798857620000000, 0.437500440000000, 0.615852460000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 61 coordinates: [ 0.048857620000000, 0.937500440000000, 0.615852460000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 62 coordinates: [ 0.298857620000000, 0.937500440000000, 0.615852460000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 63 coordinates: [ 0.548857620000000, 0.937500440000000, 0.615852460000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 64 coordinates: [ 0.798857620000000, 0.937500440000000, 0.615852460000000 ] mass: 63.546000 reduced_to: 49 - symbol: I # 65 coordinates: [ 0.236312370000000, 0.312497730000000, 0.490921240000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.486312370000000, 0.312497730000000, 0.490921240000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.736312370000000, 0.312497730000000, 0.490921240000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.986312370000000, 0.312497730000000, 0.490921240000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.236312370000000, 0.812497730000000, 0.490921240000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 70 coordinates: [ 0.486312370000000, 0.812497730000000, 0.490921240000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 71 coordinates: [ 0.736312370000000, 0.812497730000000, 0.490921240000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 72 coordinates: [ 0.986312370000000, 0.812497730000000, 0.490921240000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 73 coordinates: [ 0.236312370000000, 0.312497730000000, 0.990921240000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 74 coordinates: [ 0.486312370000000, 0.312497730000000, 0.990921240000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 75 coordinates: [ 0.736312370000000, 0.312497730000000, 0.990921240000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 76 coordinates: [ 0.986312370000000, 0.312497730000000, 0.990921240000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 77 coordinates: [ 0.236312370000000, 0.812497730000000, 0.990921240000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 78 coordinates: [ 0.486312370000000, 0.812497730000000, 0.990921240000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 79 coordinates: [ 0.736312370000000, 0.812497730000000, 0.990921240000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 80 coordinates: [ 0.986312370000000, 0.812497730000000, 0.990921240000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 81 coordinates: [ 0.236312337500000, 0.187502010000000, 0.240921210000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 82 coordinates: [ 0.486312337500000, 0.187502010000000, 0.240921210000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 83 coordinates: [ 0.736312337500000, 0.187502010000000, 0.240921210000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 84 coordinates: [ 0.986312337500000, 0.187502010000000, 0.240921210000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 85 coordinates: [ 0.236312337500000, 0.687502010000000, 0.240921210000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 86 coordinates: [ 0.486312337500000, 0.687502010000000, 0.240921210000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 87 coordinates: [ 0.736312337500000, 0.687502010000000, 0.240921210000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 88 coordinates: [ 0.986312337500000, 0.687502010000000, 0.240921210000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 89 coordinates: [ 0.236312337500000, 0.187502010000000, 0.740921210000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 90 coordinates: [ 0.486312337500000, 0.187502010000000, 0.740921210000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 91 coordinates: [ 0.736312337500000, 0.187502010000000, 0.740921210000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 92 coordinates: [ 0.986312337500000, 0.187502010000000, 0.740921210000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 93 coordinates: [ 0.236312337500000, 0.687502010000000, 0.740921210000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 94 coordinates: [ 0.486312337500000, 0.687502010000000, 0.740921210000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 95 coordinates: [ 0.736312337500000, 0.687502010000000, 0.740921210000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 96 coordinates: [ 0.986312337500000, 0.687502010000000, 0.740921210000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 97 coordinates: [ 0.236379825000000, 0.062499970000000, 0.490913785000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 98 coordinates: [ 0.486379825000000, 0.062499970000000, 0.490913785000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 99 coordinates: [ 0.736379825000000, 0.062499970000000, 0.490913785000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 100 coordinates: [ 0.986379825000000, 0.062499970000000, 0.490913785000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 101 coordinates: [ 0.236379825000000, 0.562499970000000, 0.490913785000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 102 coordinates: [ 0.486379825000000, 0.562499970000000, 0.490913785000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 103 coordinates: [ 0.736379825000000, 0.562499970000000, 0.490913785000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 104 coordinates: [ 0.986379825000000, 0.562499970000000, 0.490913785000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 105 coordinates: [ 0.236379825000000, 0.062499970000000, 0.990913785000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 106 coordinates: [ 0.486379825000000, 0.062499970000000, 0.990913785000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 107 coordinates: [ 0.736379825000000, 0.062499970000000, 0.990913785000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 108 coordinates: [ 0.986379825000000, 0.062499970000000, 0.990913785000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 109 coordinates: [ 0.236379825000000, 0.562499970000000, 0.990913785000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 110 coordinates: [ 0.486379825000000, 0.562499970000000, 0.990913785000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 111 coordinates: [ 0.736379825000000, 0.562499970000000, 0.990913785000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 112 coordinates: [ 0.986379825000000, 0.562499970000000, 0.990913785000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 113 coordinates: [ 0.236379825000000, 0.437499760000000, 0.240913815000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 114 coordinates: [ 0.486379825000000, 0.437499760000000, 0.240913815000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 115 coordinates: [ 0.736379825000000, 0.437499760000000, 0.240913815000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 116 coordinates: [ 0.986379825000000, 0.437499760000000, 0.240913815000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 117 coordinates: [ 0.236379825000000, 0.937499760000000, 0.240913815000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 118 coordinates: [ 0.486379825000000, 0.937499760000000, 0.240913815000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 119 coordinates: [ 0.736379825000000, 0.937499760000000, 0.240913815000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 120 coordinates: [ 0.986379825000000, 0.937499760000000, 0.240913815000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 121 coordinates: [ 0.236379825000000, 0.437499760000000, 0.740913815000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 122 coordinates: [ 0.486379825000000, 0.437499760000000, 0.740913815000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 123 coordinates: [ 0.736379825000000, 0.437499760000000, 0.740913815000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 124 coordinates: [ 0.986379825000000, 0.437499760000000, 0.740913815000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 125 coordinates: [ 0.236379825000000, 0.937499760000000, 0.740913815000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 126 coordinates: [ 0.486379825000000, 0.937499760000000, 0.740913815000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 127 coordinates: [ 0.736379825000000, 0.937499760000000, 0.740913815000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 128 coordinates: [ 0.986379825000000, 0.937499760000000, 0.740913815000000 ] mass: 126.904470 reduced_to: 113born_effective_charge:- # 1 (Cu) - [ 1.121668370000000, 0.000124480000000, 0.000293460000000 ] - [ 0.000127860000000, 1.322817320000000, -0.000043850000000 ] - [ -0.000170090000000, -0.000006560000000, 1.109229360000000 ]- # 2 (Cu) - [ 1.121667750000000, -0.000126010000000, 0.000294250000000 ] - [ -0.000135400000000, 1.322790210000000, -0.000025360000000 ] - [ -0.000168500000000, 0.000012580000000, 1.109225990000000 ]- # 3 (Cu) - [ 1.121666870000000, -0.000129000000000, 0.000111020000000 ] - [ -0.000133170000000, 1.322790510000000, -0.000001740000000 ] - [ 0.000059660000000, 0.000011330000000, 1.109196610000000 ]- # 4 (Cu) - [ 1.121666960000000, 0.000128050000000, 0.000112700000000 ] - [ 0.000125330000000, 1.322775040000000, -0.000035220000000 ] - [ 0.000057720000000, -0.000004550000000, 1.109198080000000 ]- # 5 (I) - [ -1.121682220000000, -0.000181440000000, -0.000101030000000 ] - [ -0.000210030000000, -1.322814970000000, 0.000046340000000 ] - [ -0.000177690000000, 0.000015200000000, -1.109183480000000 ]- # 6 (I) - [ -1.121678000000000, 0.000181450000000, -0.000099630000000 ] - [ 0.000220710000000, -1.322765770000000, 0.000016230000000 ] - [ -0.000178860000000, -0.000024470000000, -1.109178490000000 ]- # 7 (I) - [ -1.121654520000000, 0.000179620000000, -0.000305680000000 ] - [ 0.000207500000000, -1.322776480000000, -0.000004690000000 ] - [ 0.000288750000000, 0.000010610000000, -1.109243770000000 ]- # 8 (I) - [ -1.121655210000000, -0.000177160000000, -0.000305100000000 ] - [ -0.000202800000000, -1.322815860000000, 0.000048280000000 ] - [ 0.000289020000000, -0.000014140000000, -1.109244310000000 ]dielectric_constant: - [ 7.802829920000000, -0.000011570000000, -0.000010770000000 ] - [ -0.000011050000000, 8.441004290000000, -0.000000160000000 ] - [ 0.000033680000000, 0.000000460000000, 7.771955580000000 ]displacements:- atom: 1 displacement: [ 0.0099999995251920, -0.0000000040313603, 0.0000030815813557 ] forces: - [ -0.0354751300000000, -0.0000091600000000, -0.0114152900000000 ] - [ 0.0013241600000000, -0.0000017300000000, -0.0111299400000000 ] - [ 0.0005981300000000, -0.0000017500000000, -0.0104649300000000 ] - [ 0.0013151700000000, -0.0000017900000000, -0.0097953900000000 ] - [ 0.0002085300000000, -0.0000023500000000, -0.0104650400000000 ] - [ 0.0002926500000000, -0.0000017600000000, -0.0104590500000000 ] - 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