# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fe6c51b3-3dd6-46ff-989a-4424044c7c57/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 Ga2HgTe4 / I-4 (82) / materials id 16337](https://mdr.nims.go.jp/datasets/da9376b6-9a81-4cad-a340-cf68985809aa) ## 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: - [ -3.049767500000000, 3.049767500000000, 5.885340240000000 ] # a - [ 3.049767500000000, -3.049767500000000, 5.885340240000000 ] # b - [ 3.049767500000000, 3.049767500000000, -5.885340240000000 ] # 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: Te # 3 coordinates: [ 0.613421730000000, 0.140460150000000, 0.034953000000000 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.859539850000000, 0.894492850000000, 0.472961580000000 ] mass: 127.600000 - symbol: Te # 5 coordinates: [ 0.421531270000000, 0.386578270000000, 0.527038420000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.105507150000000, 0.578468730000000, 0.965047000000000 ] mass: 127.600000 - symbol: Hg # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 200.590000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.163946923822882, 0.084956855442567 ] # a* - [ 0.163946923822882, 0.000000000000000, 0.084956855442567 ] # b* - [ 0.163946923822882, 0.163946923822882, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.099535000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.099535000000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.770680479999999 ] # 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: Te # 5 coordinates: [ 0.780995710000000, 0.253957290000000, 0.359464440000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.753957290000000, 0.719004290000000, 0.140535560000000 ] mass: 127.600000 reduced_to: 6 - symbol: Te # 7 coordinates: [ 0.246042710000000, 0.280995710000000, 0.140535560000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.219004290000000, 0.746042710000000, 0.359464440000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.280995710000000, 0.753957290000000, 0.859464440000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 10 coordinates: [ 0.253957290000000, 0.219004290000000, 0.640535560000000 ] mass: 127.600000 reduced_to: 6 - symbol: Te # 11 coordinates: [ 0.746042710000000, 0.780995710000000, 0.640535560000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 12 coordinates: [ 0.719004290000000, 0.246042710000000, 0.859464440000000 ] 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: - [ 12.199070000000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.199070000000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.541360959999999 ] # 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: Te # 33 coordinates: [ 0.390497855000000, 0.126978645000000, 0.179732220000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 34 coordinates: [ 0.890497855000000, 0.126978645000000, 0.179732220000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 35 coordinates: [ 0.390497855000000, 0.626978645000000, 0.179732220000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 36 coordinates: [ 0.890497855000000, 0.626978645000000, 0.179732220000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 37 coordinates: [ 0.390497855000000, 0.126978645000000, 0.679732220000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 38 coordinates: [ 0.890497855000000, 0.126978645000000, 0.679732220000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 39 coordinates: [ 0.390497855000000, 0.626978645000000, 0.679732220000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 40 coordinates: [ 0.890497855000000, 0.626978645000000, 0.679732220000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 41 coordinates: [ 0.376978645000000, 0.359502145000000, 0.070267780000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 42 coordinates: [ 0.876978645000000, 0.359502145000000, 0.070267780000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 43 coordinates: [ 0.376978645000000, 0.859502145000000, 0.070267780000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 44 coordinates: [ 0.876978645000000, 0.859502145000000, 0.070267780000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 45 coordinates: [ 0.376978645000000, 0.359502145000000, 0.570267780000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 46 coordinates: [ 0.876978645000000, 0.359502145000000, 0.570267780000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 47 coordinates: [ 0.376978645000000, 0.859502145000000, 0.570267780000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 48 coordinates: [ 0.876978645000000, 0.859502145000000, 0.570267780000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 49 coordinates: [ 0.123021355000000, 0.140497855000000, 0.070267780000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.623021355000000, 0.140497855000000, 0.070267780000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.123021355000000, 0.640497855000000, 0.070267780000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.623021355000000, 0.640497855000000, 0.070267780000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 53 coordinates: [ 0.123021355000000, 0.140497855000000, 0.570267780000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 54 coordinates: [ 0.623021355000000, 0.140497855000000, 0.570267780000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 55 coordinates: [ 0.123021355000000, 0.640497855000000, 0.570267780000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 56 coordinates: [ 0.623021355000000, 0.640497855000000, 0.570267780000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 57 coordinates: [ 0.109502145000000, 0.373021355000000, 0.179732220000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 58 coordinates: [ 0.609502145000000, 0.373021355000000, 0.179732220000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 59 coordinates: [ 0.109502145000000, 0.873021355000000, 0.179732220000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 60 coordinates: [ 0.609502145000000, 0.873021355000000, 0.179732220000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 61 coordinates: [ 0.109502145000000, 0.373021355000000, 0.679732220000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 62 coordinates: [ 0.609502145000000, 0.373021355000000, 0.679732220000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 63 coordinates: [ 0.109502145000000, 0.873021355000000, 0.679732220000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 64 coordinates: [ 0.609502145000000, 0.873021355000000, 0.679732220000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 65 coordinates: [ 0.140497855000000, 0.376978645000000, 0.429732220000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 66 coordinates: [ 0.640497855000000, 0.376978645000000, 0.429732220000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 67 coordinates: [ 0.140497855000000, 0.876978645000000, 0.429732220000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 68 coordinates: [ 0.640497855000000, 0.876978645000000, 0.429732220000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 69 coordinates: [ 0.140497855000000, 0.376978645000000, 0.929732220000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 70 coordinates: [ 0.640497855000000, 0.376978645000000, 0.929732220000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 71 coordinates: [ 0.140497855000000, 0.876978645000000, 0.929732220000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 72 coordinates: [ 0.640497855000000, 0.876978645000000, 0.929732220000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 73 coordinates: [ 0.126978645000000, 0.109502145000000, 0.320267780000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 74 coordinates: [ 0.626978645000000, 0.109502145000000, 0.320267780000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 75 coordinates: [ 0.126978645000000, 0.609502145000000, 0.320267780000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 76 coordinates: [ 0.626978645000000, 0.609502145000000, 0.320267780000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 77 coordinates: [ 0.126978645000000, 0.109502145000000, 0.820267780000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 78 coordinates: [ 0.626978645000000, 0.109502145000000, 0.820267780000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 79 coordinates: [ 0.126978645000000, 0.609502145000000, 0.820267780000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 80 coordinates: [ 0.626978645000000, 0.609502145000000, 0.820267780000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 81 coordinates: [ 0.373021355000000, 0.390497855000000, 0.320267780000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 82 coordinates: [ 0.873021355000000, 0.390497855000000, 0.320267780000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 83 coordinates: [ 0.373021355000000, 0.890497855000000, 0.320267780000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 84 coordinates: [ 0.873021355000000, 0.890497855000000, 0.320267780000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 85 coordinates: [ 0.373021355000000, 0.390497855000000, 0.820267780000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 86 coordinates: [ 0.873021355000000, 0.390497855000000, 0.820267780000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 87 coordinates: [ 0.373021355000000, 0.890497855000000, 0.820267780000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 88 coordinates: [ 0.873021355000000, 0.890497855000000, 0.820267780000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 89 coordinates: [ 0.359502145000000, 0.123021355000000, 0.429732220000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 90 coordinates: [ 0.859502145000000, 0.123021355000000, 0.429732220000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 91 coordinates: [ 0.359502145000000, 0.623021355000000, 0.429732220000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 92 coordinates: [ 0.859502145000000, 0.623021355000000, 0.429732220000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 93 coordinates: [ 0.359502145000000, 0.123021355000000, 0.929732220000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 94 coordinates: [ 0.859502145000000, 0.123021355000000, 0.929732220000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 95 coordinates: [ 0.359502145000000, 0.623021355000000, 0.929732220000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 96 coordinates: [ 0.859502145000000, 0.623021355000000, 0.929732220000000 ] 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 (Ga) - [ 2.639111200000000, -0.699346760000000, 0.000000000000000 ] - [ 0.699346760000000, 2.639111200000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.651806860000000 ]- # 2 (Ga) - [ 2.598121250000000, -0.036329160000000, 0.000000000000000 ] - [ 0.036329160000000, 2.598121250000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.664869670000000 ]- # 3 (Te) - [ -2.358432790000000, 0.870668310000000, -0.432815840000000 ] - [ 0.627692140000000, -1.901634690000000, -0.397158890000000 ] - [ -0.408495670000000, -0.650981410000000, -1.966440880000000 ]- # 4 (Te) - [ -1.901634690000000, -0.627692140000000, 0.397158890000000 ] - [ -0.870668310000000, -2.358432790000000, -0.432815840000000 ] - [ 0.650981410000000, -0.408495670000000, -1.966440880000000 ]- # 5 (Te) - [ -1.901634690000000, -0.627692140000000, -0.397158890000000 ] - [ -0.870668310000000, -2.358432790000000, 0.432815840000000 ] - [ -0.650981410000000, 0.408495670000000, -1.966440880000000 ]- # 6 (Te) - [ -2.358432790000000, 0.870668310000000, 0.432815840000000 ] - [ 0.627692140000000, -1.901634690000000, 0.397158890000000 ] - [ 0.408495670000000, 0.650981410000000, -1.966440880000000 ]- # 7 (Hg) - [ 3.282902510000000, 0.249723570000000, -0.000000000000000 ] - [ -0.249723570000000, 3.282902510000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.549087000000000 ]dielectric_constant: - [ 22.163137230000000, -0.000000410000000, 0.000000000000000 ] - [ 0.000000410000000, 22.163137230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 12.869728629999999 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0704728600000000, -0.0000008600000000, -0.0001284200000000 ] - [ 0.0012789500000000, -0.0003622200000000, -0.0000038800000000 ] - [ -0.0002460000000000, 0.0003619700000000, -0.0000006400000000 ] - [ 0.0004312800000000, 0.0000002000000000, -0.0000010500000000 ] - [ -0.0001736800000000, -0.0000001700000000, -0.0000001100000000 ] - [ 0.0000684300000000, -0.0000189200000000, 0.0000000800000000 ] - [ -0.0000279700000000, 0.0000194400000000, 0.0000003400000000 ] - [ 0.0000027400000000, -0.0000005200000000, 0.0000000500000000 ] - [ 0.0030296400000000, 0.0016298800000000, -0.0029750000000000 ] - [ 0.0030211300000000, 0.0016432100000000, 0.0029623500000000 ] - [ 0.0004302400000000, -0.0000837200000000, 0.0002941600000000 ] - 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