# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/891b4070-4235-40c3-bec0-25bfc719bfa0/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 Ga2HgSe4 / I-4 (82) / materials id 4730](https://mdr.nims.go.jp/datasets/ad2f616d-d20e-4804-9920-68c51256cf2b) ## 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: - [ -2.863375260000000, 2.863375260000000, 5.396056440000000 ] # a - [ 2.863375260000000, -2.863375260000000, 5.396056440000000 ] # b - [ 2.863375260000000, 2.863375260000000, -5.396056440000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 - symbol: Ga # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 69.723000 - symbol: Se # 3 coordinates: [ 0.861444920000000, 0.397103430000000, 0.976304830000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.420798600000000, 0.885140090000000, 0.023695170000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.114859910000000, 0.138555080000000, 0.535658510000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.602896570000000, 0.579201400000000, 0.464341490000000 ] mass: 78.960000 - symbol: Hg # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.174619096206063, 0.092660261351899 ] # a* - [ 0.174619096206063, 0.000000000000000, 0.092660261351899 ] # b* - [ 0.174619096206063, 0.174619096206063, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.726750520000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.726750520000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.792112879999999 ] # c points: - symbol: Ga # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 2 - symbol: Se # 5 coordinates: [ 0.255981670000000, 0.720323160000000, 0.141121760000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.744018330000000, 0.279676840000000, 0.141121760000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.779676840000000, 0.755981670000000, 0.358878240000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.220323160000000, 0.244018330000000, 0.358878240000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.755981670000000, 0.220323160000000, 0.641121760000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 10 coordinates: [ 0.244018330000000, 0.779676840000000, 0.641121760000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 11 coordinates: [ 0.279676840000000, 0.255981670000000, 0.858878240000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 12 coordinates: [ 0.720323160000000, 0.744018330000000, 0.858878240000000 ] mass: 78.960000 reduced_to: 8 - 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: - [ 11.453501040000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.453501040000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.584225759999999 ] # c points: - symbol: Ga # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 23 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 25 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 26 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 27 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 28 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 29 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 30 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 31 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 32 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Se # 33 coordinates: [ 0.127990835000000, 0.360161580000000, 0.070560880000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.627990835000000, 0.360161580000000, 0.070560880000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.127990835000000, 0.860161580000000, 0.070560880000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.627990835000000, 0.860161580000000, 0.070560880000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.127990835000000, 0.360161580000000, 0.570560880000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 38 coordinates: [ 0.627990835000000, 0.360161580000000, 0.570560880000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 39 coordinates: [ 0.127990835000000, 0.860161580000000, 0.570560880000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 40 coordinates: [ 0.627990835000000, 0.860161580000000, 0.570560880000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 41 coordinates: [ 0.372009165000000, 0.139838420000000, 0.070560880000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.872009165000000, 0.139838420000000, 0.070560880000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.372009165000000, 0.639838420000000, 0.070560880000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.872009165000000, 0.639838420000000, 0.070560880000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.372009165000000, 0.139838420000000, 0.570560880000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 46 coordinates: [ 0.872009165000000, 0.139838420000000, 0.570560880000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 47 coordinates: [ 0.372009165000000, 0.639838420000000, 0.570560880000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 48 coordinates: [ 0.872009165000000, 0.639838420000000, 0.570560880000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 49 coordinates: [ 0.389838420000000, 0.377990835000000, 0.179439120000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.889838420000000, 0.377990835000000, 0.179439120000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.389838420000000, 0.877990835000000, 0.179439120000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.889838420000000, 0.877990835000000, 0.179439120000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.389838420000000, 0.377990835000000, 0.679439120000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.889838420000000, 0.377990835000000, 0.679439120000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.389838420000000, 0.877990835000000, 0.679439120000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 56 coordinates: [ 0.889838420000000, 0.877990835000000, 0.679439120000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 57 coordinates: [ 0.110161580000000, 0.122009165000000, 0.179439120000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.610161580000000, 0.122009165000000, 0.179439120000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.110161580000000, 0.622009165000000, 0.179439120000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.610161580000000, 0.622009165000000, 0.179439120000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.110161580000000, 0.122009165000000, 0.679439120000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 62 coordinates: [ 0.610161580000000, 0.122009165000000, 0.679439120000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 63 coordinates: [ 0.110161580000000, 0.622009165000000, 0.679439120000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 64 coordinates: [ 0.610161580000000, 0.622009165000000, 0.679439120000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 65 coordinates: [ 0.377990835000000, 0.110161580000000, 0.320560880000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 66 coordinates: [ 0.877990835000000, 0.110161580000000, 0.320560880000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 67 coordinates: [ 0.377990835000000, 0.610161580000000, 0.320560880000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 68 coordinates: [ 0.877990835000000, 0.610161580000000, 0.320560880000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 69 coordinates: [ 0.377990835000000, 0.110161580000000, 0.820560880000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 70 coordinates: [ 0.877990835000000, 0.110161580000000, 0.820560880000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 71 coordinates: [ 0.377990835000000, 0.610161580000000, 0.820560880000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 72 coordinates: [ 0.877990835000000, 0.610161580000000, 0.820560880000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 73 coordinates: [ 0.122009165000000, 0.389838420000000, 0.320560880000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 74 coordinates: [ 0.622009165000000, 0.389838420000000, 0.320560880000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 75 coordinates: [ 0.122009165000000, 0.889838420000000, 0.320560880000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 76 coordinates: [ 0.622009165000000, 0.889838420000000, 0.320560880000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 77 coordinates: [ 0.122009165000000, 0.389838420000000, 0.820560880000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 78 coordinates: [ 0.622009165000000, 0.389838420000000, 0.820560880000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 79 coordinates: [ 0.122009165000000, 0.889838420000000, 0.820560880000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 80 coordinates: [ 0.622009165000000, 0.889838420000000, 0.820560880000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 81 coordinates: [ 0.139838420000000, 0.127990835000000, 0.429439120000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 82 coordinates: [ 0.639838420000000, 0.127990835000000, 0.429439120000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 83 coordinates: [ 0.139838420000000, 0.627990835000000, 0.429439120000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 84 coordinates: [ 0.639838420000000, 0.627990835000000, 0.429439120000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 85 coordinates: [ 0.139838420000000, 0.127990835000000, 0.929439120000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 86 coordinates: [ 0.639838420000000, 0.127990835000000, 0.929439120000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 87 coordinates: [ 0.139838420000000, 0.627990835000000, 0.929439120000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 88 coordinates: [ 0.639838420000000, 0.627990835000000, 0.929439120000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 89 coordinates: [ 0.360161580000000, 0.372009165000000, 0.429439120000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 90 coordinates: [ 0.860161580000000, 0.372009165000000, 0.429439120000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 91 coordinates: [ 0.360161580000000, 0.872009165000000, 0.429439120000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 92 coordinates: [ 0.860161580000000, 0.872009165000000, 0.429439120000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 93 coordinates: [ 0.360161580000000, 0.372009165000000, 0.929439120000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 94 coordinates: [ 0.860161580000000, 0.372009165000000, 0.929439120000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 95 coordinates: [ 0.360161580000000, 0.872009165000000, 0.929439120000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 96 coordinates: [ 0.860161580000000, 0.872009165000000, 0.929439120000000 ] mass: 78.960000 reduced_to: 57 - 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 (Ga) - [ 2.776536300000000, 0.731173130000000, -0.000000000000000 ] - [ -0.731173130000000, 2.776536300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.656764220000000 ]- # 2 (Ga) - [ 2.487332700000000, 0.073254350000000, 0.000000000000000 ] - [ -0.073254350000000, 2.487332700000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.887753610000000 ]- # 3 (Se) - [ -1.919371020000000, 0.527128800000000, -0.293168540000000 ] - [ 0.776757720000000, -2.267927760000000, -0.516823800000000 ] - [ -0.564150580000000, -0.511102250000000, -2.003141910000000 ]- # 4 (Se) - [ -1.919371020000000, 0.527128800000000, 0.293168540000000 ] - [ 0.776757720000000, -2.267927760000000, 0.516823800000000 ] - [ 0.564150580000000, 0.511102250000000, -2.003141910000000 ]- # 5 (Se) - [ -2.267927760000000, -0.776757720000000, -0.516823800000000 ] - [ -0.527128800000000, -1.919371020000000, 0.293168540000000 ] - [ -0.511102250000000, 0.564150580000000, -2.003141910000000 ]- # 6 (Se) - [ -2.267927760000000, -0.776757720000000, 0.516823800000000 ] - [ -0.527128800000000, -1.919371020000000, -0.293168540000000 ] - [ 0.511102250000000, -0.564150580000000, -2.003141910000000 ]- # 7 (Hg) - [ 3.110728550000001, -0.305169640000000, -0.000000000000000 ] - [ 0.305169640000000, 3.110728550000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.468049790000000 ]dielectric_constant: - [ 14.096803220000000, -0.000000160000000, 0.000000000000000 ] - [ 0.000000160000000, 14.096803220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.568961910000001 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0866781200000000, 0.0000012700000000, -0.0000942500000000 ] - [ 0.0022374100000000, 0.0006096000000000, -0.0000057000000000 ] - [ -0.0006495500000000, -0.0006100800000000, -0.0000009300000000 ] - [ 0.0009462800000000, -0.0000002400000000, -0.0000008500000000 ] - [ -0.0001471600000000, 0.0000000600000000, 0.0000006100000000 ] - [ 0.0000775900000000, 0.0000180800000000, 0.0000004100000000 ] - [ -0.0000562300000000, -0.0000183800000000, 0.0000001900000000 ] - [ 0.0000160000000000, -0.0000001400000000, 0.0000008300000000 ] - [ 0.0047826700000000, -0.0025838400000000, -0.0046737600000000 ] - [ 0.0047705100000000, -0.0026097800000000, 0.0046500400000000 ] - [ 0.0005149100000000, 0.0001327300000000, 0.0001866800000000 ] - 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