# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/134b838d-fc88-4c4d-9520-431622c7f788/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 HgCl / I4/mmm (139) / materials id 22897](https://mdr.nims.go.jp/datasets/a4ab2a58-d521-4e56-a9ca-b0816a4d6602) ## 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: "I4/mmm" number: 139 Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -2.200681700000000, 2.200681700000000, 5.492820070000000 ] # a - [ 2.200681700000000, -2.200681700000000, 5.492820070000000 ] # b - [ 2.200681700000000, 2.200681700000000, -5.492820070000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.339193540000000, 0.339193540000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.660806460000000, 0.660806460000000, 0.000000000000000 ] mass: 35.453000 - symbol: Hg # 3 coordinates: [ 0.116937770000000, 0.116937770000000, 0.000000000000000 ] mass: 200.590000 - symbol: Hg # 4 coordinates: [ 0.883062230000000, 0.883062230000000, 0.000000000000000 ] mass: 200.590000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.227202325533947, 0.091027922565831 ] # a* - [ 0.227202325533947, 0.000000000000000, 0.091027922565831 ] # b* - [ 0.227202325533947, 0.227202325533947, 0.000000000000000 ] # c*unit_cell: lattice: - [ 4.401363400000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.401363400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.985640139999999 ] # c points: - symbol: Cl # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.839193540000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.660806460000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.339193540000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.160806460000000 ] mass: 35.453000 reduced_to: 2 - symbol: Hg # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.616937770000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.883062230000000 ] mass: 200.590000 reduced_to: 6 - symbol: Hg # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.116937770000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.383062230000000 ] mass: 200.590000 reduced_to: 6supercell: lattice: - [ 13.204090200000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.204090200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.971280279999998 ] # c points: - symbol: Cl # 1 coordinates: [ 0.166666666666667, 0.166666666666667, 0.419596770000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.500000000000000, 0.166666666666667, 0.419596770000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.833333333333333, 0.166666666666667, 0.419596770000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.166666666666667, 0.500000000000000, 0.419596770000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.419596770000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 6 coordinates: [ 0.833333333333333, 0.500000000000000, 0.419596770000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 7 coordinates: [ 0.166666666666667, 0.833333333333333, 0.419596770000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 8 coordinates: [ 0.500000000000000, 0.833333333333333, 0.419596770000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 9 coordinates: [ 0.833333333333333, 0.833333333333333, 0.419596770000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 10 coordinates: [ 0.166666666666667, 0.166666666666667, 0.919596770000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 11 coordinates: [ 0.500000000000000, 0.166666666666667, 0.919596770000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 12 coordinates: [ 0.833333333333333, 0.166666666666667, 0.919596770000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 13 coordinates: [ 0.166666666666667, 0.500000000000000, 0.919596770000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.919596770000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 15 coordinates: [ 0.833333333333333, 0.500000000000000, 0.919596770000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 16 coordinates: [ 0.166666666666667, 0.833333333333333, 0.919596770000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 17 coordinates: [ 0.500000000000000, 0.833333333333333, 0.919596770000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 18 coordinates: [ 0.833333333333333, 0.833333333333333, 0.919596770000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.330403230000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.333333333333333, 0.000000000000000, 0.330403230000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 21 coordinates: [ 0.666666666666667, 0.000000000000000, 0.330403230000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 22 coordinates: [ 0.000000000000000, 0.333333333333333, 0.330403230000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 23 coordinates: [ 0.333333333333333, 0.333333333333333, 0.330403230000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 24 coordinates: [ 0.666666666666667, 0.333333333333333, 0.330403230000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 25 coordinates: [ 0.000000000000000, 0.666666666666667, 0.330403230000000 ] mass: 35.453000 reduced_to: 19 - 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symbol: Cl # 71 coordinates: [ 0.500000000000000, 0.833333333333333, 0.580403230000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 72 coordinates: [ 0.833333333333333, 0.833333333333333, 0.580403230000000 ] mass: 35.453000 reduced_to: 19 - symbol: Hg # 73 coordinates: [ 0.166666666666667, 0.166666666666667, 0.308468885000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 74 coordinates: [ 0.500000000000000, 0.166666666666667, 0.308468885000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 75 coordinates: [ 0.833333333333333, 0.166666666666667, 0.308468885000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 76 coordinates: [ 0.166666666666667, 0.500000000000000, 0.308468885000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 77 coordinates: [ 0.500000000000000, 0.500000000000000, 0.308468885000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 78 coordinates: [ 0.833333333333333, 0.500000000000000, 0.308468885000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 79 coordinates: [ 0.166666666666667, 0.833333333333333, 0.308468885000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 80 coordinates: [ 0.500000000000000, 0.833333333333333, 0.308468885000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 81 coordinates: [ 0.833333333333333, 0.833333333333333, 0.308468885000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 82 coordinates: [ 0.166666666666667, 0.166666666666667, 0.808468885000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 83 coordinates: [ 0.500000000000000, 0.166666666666667, 0.808468885000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 84 coordinates: [ 0.833333333333333, 0.166666666666667, 0.808468885000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 85 coordinates: [ 0.166666666666667, 0.500000000000000, 0.808468885000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 86 coordinates: [ 0.500000000000000, 0.500000000000000, 0.808468885000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 87 coordinates: [ 0.833333333333333, 0.500000000000000, 0.808468885000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 88 coordinates: [ 0.166666666666667, 0.833333333333333, 0.808468885000000 ] mass: 200.590000 reduced_to: 73 - 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symbol: Hg # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.441531115000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.441531115000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.941531115000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.941531115000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.941531115000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.941531115000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.941531115000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.941531115000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.941531115000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.941531115000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.941531115000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.058468885000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 110 coordinates: [ 0.333333333333333, 0.000000000000000, 0.058468885000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.058468885000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 112 coordinates: [ 0.000000000000000, 0.333333333333333, 0.058468885000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 113 coordinates: [ 0.333333333333333, 0.333333333333333, 0.058468885000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 114 coordinates: [ 0.666666666666667, 0.333333333333333, 0.058468885000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 115 coordinates: [ 0.000000000000000, 0.666666666666667, 0.058468885000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 116 coordinates: [ 0.333333333333333, 0.666666666666667, 0.058468885000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 117 coordinates: [ 0.666666666666667, 0.666666666666667, 0.058468885000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 118 coordinates: [ 0.000000000000000, 0.000000000000000, 0.558468885000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 119 coordinates: [ 0.333333333333333, 0.000000000000000, 0.558468885000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 120 coordinates: [ 0.666666666666667, 0.000000000000000, 0.558468885000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 121 coordinates: [ 0.000000000000000, 0.333333333333333, 0.558468885000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 122 coordinates: [ 0.333333333333333, 0.333333333333333, 0.558468885000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 123 coordinates: [ 0.666666666666667, 0.333333333333333, 0.558468885000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 124 coordinates: [ 0.000000000000000, 0.666666666666667, 0.558468885000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 125 coordinates: [ 0.333333333333333, 0.666666666666667, 0.558468885000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 126 coordinates: [ 0.666666666666667, 0.666666666666667, 0.558468885000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 127 coordinates: [ 0.166666666666667, 0.166666666666667, 0.191531115000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 128 coordinates: [ 0.500000000000000, 0.166666666666667, 0.191531115000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 129 coordinates: [ 0.833333333333333, 0.166666666666667, 0.191531115000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 130 coordinates: [ 0.166666666666667, 0.500000000000000, 0.191531115000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 131 coordinates: [ 0.500000000000000, 0.500000000000000, 0.191531115000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 132 coordinates: [ 0.833333333333333, 0.500000000000000, 0.191531115000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 133 coordinates: [ 0.166666666666667, 0.833333333333333, 0.191531115000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 134 coordinates: [ 0.500000000000000, 0.833333333333333, 0.191531115000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 135 coordinates: [ 0.833333333333333, 0.833333333333333, 0.191531115000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 136 coordinates: [ 0.166666666666667, 0.166666666666667, 0.691531115000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 137 coordinates: [ 0.500000000000000, 0.166666666666667, 0.691531115000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 138 coordinates: [ 0.833333333333333, 0.166666666666667, 0.691531115000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 139 coordinates: [ 0.166666666666667, 0.500000000000000, 0.691531115000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 140 coordinates: [ 0.500000000000000, 0.500000000000000, 0.691531115000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 141 coordinates: [ 0.833333333333333, 0.500000000000000, 0.691531115000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 142 coordinates: [ 0.166666666666667, 0.833333333333333, 0.691531115000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 143 coordinates: [ 0.500000000000000, 0.833333333333333, 0.691531115000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 144 coordinates: [ 0.833333333333333, 0.833333333333333, 0.691531115000000 ] mass: 200.590000 reduced_to: 91born_effective_charge:- # 1 (Cl) - [ -1.381546380000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.381546380000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -2.407698870000000 ]- # 2 (Cl) - [ -1.381546380000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.381546380000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -2.407698870000000 ]- # 3 (Hg) - [ 1.381546380000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.381546380000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.407698880000000 ]- # 4 (Hg) - [ 1.381546380000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.381546380000000, 0.000000000000000 ] - 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