# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bc5d809a-36ad-4cf6-bcbf-40fd049d8ecb/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 Al2HgTe4 / I-4 (82) / materials id 7910](https://mdr.nims.go.jp/datasets/9206f9e9-e468-4725-b7b1-70f158ff4f78) ## 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: - [ -3.064613930000000, 3.064613910000000, 5.889499300000000 ] # a - [ 3.064613930000000, -3.064613910000000, 5.889499300000000 ] # b - [ 3.064613910000000, 3.064613930000000, -5.889499300000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Te # 3 coordinates: [ 0.861099140000000, 0.388377980000000, 0.969433060000000 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.418944920000000, 0.891666080000000, 0.030566940000000 ] mass: 127.600000 - symbol: Te # 5 coordinates: [ 0.108333920000000, 0.138900860000000, 0.527278840000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.611622020000000, 0.581055080000000, 0.472721160000000 ] mass: 127.600000 - symbol: Hg # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reciprocal_lattice: # without 2pi - [ -0.000000000532376, 0.163152688414337, 0.084896860417319 ] # a* - [ 0.163152688414337, 0.000000000532376, 0.084896860417319 ] # b* - [ 0.163152687881961, 0.163152688946713, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.129227840000000, 0.000000020000000, 0.000000000000000 ] # a - [ -0.000000020000000, 6.129227840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.778998600000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Te # 5 coordinates: [ 0.248355950000000, 0.721077110000000, 0.140022030000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.751644050000000, 0.278922890000000, 0.140022030000000 ] mass: 127.600000 reduced_to: 6 - symbol: Te # 7 coordinates: [ 0.778922890000000, 0.748355950000000, 0.359977970000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.221077110000000, 0.251644050000000, 0.359977970000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.748355950000000, 0.221077110000000, 0.640022030000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 10 coordinates: [ 0.251644050000000, 0.778922890000000, 0.640022030000000 ] mass: 127.600000 reduced_to: 6 - symbol: Te # 11 coordinates: [ 0.278922890000000, 0.248355950000000, 0.859977970000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 12 coordinates: [ 0.721077110000000, 0.751644050000000, 0.859977970000000 ] mass: 127.600000 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: - [ 12.258455680000001, 0.000000040000000, 0.000000000000000 ] # a - [ -0.000000040000000, 12.258455680000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.557997199999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 17 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 19 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Te # 33 coordinates: [ 0.124177975000000, 0.360538555000000, 0.070011015000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 34 coordinates: [ 0.624177975000000, 0.360538555000000, 0.070011015000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 35 coordinates: [ 0.124177975000000, 0.860538555000000, 0.070011015000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 36 coordinates: [ 0.624177975000000, 0.860538555000000, 0.070011015000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 37 coordinates: [ 0.124177975000000, 0.360538555000000, 0.570011015000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 38 coordinates: [ 0.624177975000000, 0.360538555000000, 0.570011015000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 39 coordinates: [ 0.124177975000000, 0.860538555000000, 0.570011015000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 40 coordinates: [ 0.624177975000000, 0.860538555000000, 0.570011015000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 41 coordinates: [ 0.375822025000000, 0.139461445000000, 0.070011015000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 42 coordinates: [ 0.875822025000000, 0.139461445000000, 0.070011015000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 43 coordinates: [ 0.375822025000000, 0.639461445000000, 0.070011015000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 44 coordinates: [ 0.875822025000000, 0.639461445000000, 0.070011015000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 45 coordinates: [ 0.375822025000000, 0.139461445000000, 0.570011015000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 46 coordinates: [ 0.875822025000000, 0.139461445000000, 0.570011015000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 47 coordinates: [ 0.375822025000000, 0.639461445000000, 0.570011015000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 48 coordinates: [ 0.875822025000000, 0.639461445000000, 0.570011015000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 49 coordinates: [ 0.389461445000000, 0.374177975000000, 0.179988985000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.889461445000000, 0.374177975000000, 0.179988985000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.389461445000000, 0.874177975000000, 0.179988985000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.889461445000000, 0.874177975000000, 0.179988985000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 53 coordinates: [ 0.389461445000000, 0.374177975000000, 0.679988985000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 54 coordinates: [ 0.889461445000000, 0.374177975000000, 0.679988985000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 55 coordinates: [ 0.389461445000000, 0.874177975000000, 0.679988985000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 56 coordinates: [ 0.889461445000000, 0.874177975000000, 0.679988985000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 57 coordinates: [ 0.110538555000000, 0.125822025000000, 0.179988985000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 58 coordinates: [ 0.610538555000000, 0.125822025000000, 0.179988985000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 59 coordinates: [ 0.110538555000000, 0.625822025000000, 0.179988985000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 60 coordinates: [ 0.610538555000000, 0.625822025000000, 0.179988985000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 61 coordinates: [ 0.110538555000000, 0.125822025000000, 0.679988985000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 62 coordinates: [ 0.610538555000000, 0.125822025000000, 0.679988985000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 63 coordinates: [ 0.110538555000000, 0.625822025000000, 0.679988985000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 64 coordinates: [ 0.610538555000000, 0.625822025000000, 0.679988985000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 65 coordinates: [ 0.374177975000000, 0.110538555000000, 0.320011015000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 66 coordinates: [ 0.874177975000000, 0.110538555000000, 0.320011015000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 67 coordinates: [ 0.374177975000000, 0.610538555000000, 0.320011015000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 68 coordinates: [ 0.874177975000000, 0.610538555000000, 0.320011015000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 69 coordinates: [ 0.374177975000000, 0.110538555000000, 0.820011015000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 70 coordinates: [ 0.874177975000000, 0.110538555000000, 0.820011015000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 71 coordinates: [ 0.374177975000000, 0.610538555000000, 0.820011015000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 72 coordinates: [ 0.874177975000000, 0.610538555000000, 0.820011015000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 73 coordinates: [ 0.125822025000000, 0.389461445000000, 0.320011015000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 74 coordinates: [ 0.625822025000000, 0.389461445000000, 0.320011015000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 75 coordinates: [ 0.125822025000000, 0.889461445000000, 0.320011015000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 76 coordinates: [ 0.625822025000000, 0.889461445000000, 0.320011015000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 77 coordinates: [ 0.125822025000000, 0.389461445000000, 0.820011015000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 78 coordinates: [ 0.625822025000000, 0.389461445000000, 0.820011015000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 79 coordinates: [ 0.125822025000000, 0.889461445000000, 0.820011015000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 80 coordinates: [ 0.625822025000000, 0.889461445000000, 0.820011015000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 81 coordinates: [ 0.139461445000000, 0.124177975000000, 0.429988985000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 82 coordinates: [ 0.639461445000000, 0.124177975000000, 0.429988985000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 83 coordinates: [ 0.139461445000000, 0.624177975000000, 0.429988985000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 84 coordinates: [ 0.639461445000000, 0.624177975000000, 0.429988985000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 85 coordinates: [ 0.139461445000000, 0.124177975000000, 0.929988985000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 86 coordinates: [ 0.639461445000000, 0.124177975000000, 0.929988985000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 87 coordinates: [ 0.139461445000000, 0.624177975000000, 0.929988985000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 88 coordinates: [ 0.639461445000000, 0.624177975000000, 0.929988985000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 89 coordinates: [ 0.360538555000000, 0.375822025000000, 0.429988985000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 90 coordinates: [ 0.860538555000000, 0.375822025000000, 0.429988985000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 91 coordinates: [ 0.360538555000000, 0.875822025000000, 0.429988985000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 92 coordinates: [ 0.860538555000000, 0.875822025000000, 0.429988985000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 93 coordinates: [ 0.360538555000000, 0.375822025000000, 0.929988985000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 94 coordinates: [ 0.860538555000000, 0.375822025000000, 0.929988985000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 95 coordinates: [ 0.360538555000000, 0.875822025000000, 0.929988985000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 96 coordinates: [ 0.860538555000000, 0.875822025000000, 0.929988985000000 ] mass: 127.600000 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 (Al) - [ 2.304351120000000, 0.243249530000000, 0.000000000000000 ] - [ -0.243249530000000, 2.304351120000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.672039070000000 ]- # 2 (Al) - [ 2.540628710000000, 0.539101110000000, 0.000000000000000 ] - [ -0.539101120000000, 2.540628710000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.292482460000000 ]- # 3 (Te) - [ -1.834035220000000, 0.535760490000000, -0.354384680000000 ] - [ 0.805138900000000, -2.045538430000000, -0.469228910000000 ] - [ -0.557390710000000, -0.483304790000000, -1.829615250000000 ]- # 4 (Te) - [ -1.834035220000000, 0.535760490000000, 0.354384680000000 ] - [ 0.805138900000000, -2.045538430000000, 0.469228910000000 ] - [ 0.557390710000000, 0.483304790000000, -1.829615250000000 ]- # 5 (Te) - [ -2.045538430000000, -0.805138900000000, -0.469228910000000 ] - [ -0.535760490000000, -1.834035220000000, 0.354384680000000 ] - [ -0.483304790000000, 0.557390710000000, -1.829615250000000 ]- # 6 (Te) - [ -2.045538430000000, -0.805138900000000, 0.469228910000000 ] - [ -0.535760490000000, -1.834035220000000, -0.354384680000000 ] - [ 0.483304790000000, -0.557390710000000, -1.829615250000000 ]- # 7 (Hg) - [ 2.914167490000000, -0.243593830000000, -0.000000000000000 ] - [ 0.243593830000000, 2.914167490000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.353939460000000 ]dielectric_constant: - [ 11.864123810000001, -0.000002090000000, 0.000000000000000 ] - [ 0.000002090000000, 11.864123810000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.570534400000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000326305, 0.0000000000000000 ] forces: - [ -0.0883076300000000, 0.0000015800000000, -0.0001203100000000 ] - [ 0.0009672600000000, -0.0000116000000000, -0.0000000100000000 ] - [ 0.0003514700000000, 0.0000115400000000, -0.0000004500000000 ] - [ 0.0002185100000000, -0.0000000300000000, 0.0000003900000000 ] - [ -0.0001267800000000, -0.0000000300000000, -0.0000000200000000 ] - [ 0.0000850400000000, 0.0000126100000000, 0.0000000100000000 ] - [ -0.0000263700000000, -0.0000126700000000, 0.0000000400000000 ] - [ -0.0000190100000000, -0.0000000200000000, -0.0000000400000000 ] - [ -0.0049803100000000, 0.0018062900000000, -0.0023890700000000 ] - [ 0.0004991100000000, -0.0000593400000000, 0.0005951800000000 ] - [ -0.0049796100000000, 0.0018048800000000, 0.0023891700000000 ] - 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