# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2c627862-2667-4413-b1de-a16446d7ddfd/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 RbLiBr2 / Cmcm (63) / materials id 28237](https://mdr.nims.go.jp/datasets/f5d26378-354e-4de1-947d-f9f74bb55328) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 4, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 2.171220200000000, -7.527675085000000, 0.000000000000000 ] # a - [ 2.171220200000000, 7.527675085000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.572869730000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.392275070000000, 0.607724930000000, 0.250000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.607724930000000, 0.392275070000000, 0.750000000000000 ] mass: 6.941000 - symbol: Br # 3 coordinates: [ 0.804934620000000, 0.195065380000000, 0.250000000000000 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.195065380000000, 0.804934620000000, 0.750000000000000 ] mass: 79.904000 - symbol: Br # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 - symbol: Rb # 7 coordinates: [ 0.126652890000000, 0.873347110000000, 0.250000000000000 ] mass: 85.467800 - symbol: Rb # 8 coordinates: [ 0.873347110000000, 0.126652890000000, 0.750000000000000 ] mass: 85.467800 reciprocal_lattice: # without 2pi - [ 0.230285256189123, -0.066421570319410, 0.000000000000000 ] # a* - [ 0.230285256189124, 0.066421570319410, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.132050337012730 ] # c*unit_cell: lattice: - [ 4.342440400000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.055350170000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.572869730000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.607724930000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.892275070000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.107724930000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.392275070000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Br # 5 coordinates: [ 0.500000000000000, 0.695065380000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.000000000000000, 0.804934620000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.000000000000000, 0.195065380000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 10 coordinates: [ 0.500000000000000, 0.304934620000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 8 - symbol: Rb # 13 coordinates: [ 0.000000000000000, 0.873347110000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 14 coordinates: [ 0.500000000000000, 0.626652890000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 14 - symbol: Rb # 15 coordinates: [ 0.500000000000000, 0.373347110000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 16 coordinates: [ 0.000000000000000, 0.126652890000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 14supercell: lattice: - [ 17.369761600000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.055350170000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.145739460000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.607724930000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.250000000000000, 0.607724930000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.607724930000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.750000000000000, 0.607724930000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.607724930000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.250000000000000, 0.607724930000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.500000000000000, 0.607724930000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.750000000000000, 0.607724930000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.125000000000000, 0.892275070000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.375000000000000, 0.892275070000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.625000000000000, 0.892275070000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.875000000000000, 0.892275070000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.125000000000000, 0.892275070000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.375000000000000, 0.892275070000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 15 coordinates: [ 0.625000000000000, 0.892275070000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.875000000000000, 0.892275070000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 17 coordinates: [ 0.125000000000000, 0.107724930000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.375000000000000, 0.107724930000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.625000000000000, 0.107724930000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 20 coordinates: [ 0.875000000000000, 0.107724930000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 21 coordinates: [ 0.125000000000000, 0.107724930000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 22 coordinates: [ 0.375000000000000, 0.107724930000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 23 coordinates: [ 0.625000000000000, 0.107724930000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 24 coordinates: [ 0.875000000000000, 0.107724930000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 25 coordinates: [ 0.000000000000000, 0.392275070000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 26 coordinates: [ 0.250000000000000, 0.392275070000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 27 coordinates: [ 0.500000000000000, 0.392275070000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 28 coordinates: [ 0.750000000000000, 0.392275070000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 29 coordinates: [ 0.000000000000000, 0.392275070000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 30 coordinates: [ 0.250000000000000, 0.392275070000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 31 coordinates: [ 0.500000000000000, 0.392275070000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 32 coordinates: [ 0.750000000000000, 0.392275070000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Br # 33 coordinates: [ 0.125000000000000, 0.695065380000000, 0.125000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.375000000000000, 0.695065380000000, 0.125000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 35 coordinates: [ 0.625000000000000, 0.695065380000000, 0.125000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 36 coordinates: [ 0.875000000000000, 0.695065380000000, 0.125000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 37 coordinates: [ 0.125000000000000, 0.695065380000000, 0.625000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 38 coordinates: [ 0.375000000000000, 0.695065380000000, 0.625000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 39 coordinates: [ 0.625000000000000, 0.695065380000000, 0.625000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 40 coordinates: [ 0.875000000000000, 0.695065380000000, 0.625000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 41 coordinates: [ 0.000000000000000, 0.804934620000000, 0.375000000000000 ] mass: 79.904000 reduced_to: 41 - 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symbol: Br # 69 coordinates: [ 0.000000000000000, 0.195065380000000, 0.625000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 70 coordinates: [ 0.250000000000000, 0.195065380000000, 0.625000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 71 coordinates: [ 0.500000000000000, 0.195065380000000, 0.625000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 72 coordinates: [ 0.750000000000000, 0.195065380000000, 0.625000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 73 coordinates: [ 0.125000000000000, 0.304934620000000, 0.375000000000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 74 coordinates: [ 0.375000000000000, 0.304934620000000, 0.375000000000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 75 coordinates: [ 0.625000000000000, 0.304934620000000, 0.375000000000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 76 coordinates: [ 0.875000000000000, 0.304934620000000, 0.375000000000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 77 coordinates: [ 0.125000000000000, 0.304934620000000, 0.875000000000000 ] mass: 79.904000 reduced_to: 41 - 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symbol: Br # 96 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 57 - symbol: Rb # 97 coordinates: [ 0.000000000000000, 0.873347110000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 98 coordinates: [ 0.250000000000000, 0.873347110000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 99 coordinates: [ 0.500000000000000, 0.873347110000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 100 coordinates: [ 0.750000000000000, 0.873347110000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 101 coordinates: [ 0.000000000000000, 0.873347110000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 102 coordinates: [ 0.250000000000000, 0.873347110000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 103 coordinates: [ 0.500000000000000, 0.873347110000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 104 coordinates: [ 0.750000000000000, 0.873347110000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 105 coordinates: [ 0.125000000000000, 0.626652890000000, 0.375000000000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 106 coordinates: [ 0.375000000000000, 0.626652890000000, 0.375000000000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 107 coordinates: [ 0.625000000000000, 0.626652890000000, 0.375000000000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 108 coordinates: [ 0.875000000000000, 0.626652890000000, 0.375000000000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 109 coordinates: [ 0.125000000000000, 0.626652890000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 110 coordinates: [ 0.375000000000000, 0.626652890000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 111 coordinates: [ 0.625000000000000, 0.626652890000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 112 coordinates: [ 0.875000000000000, 0.626652890000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 113 coordinates: [ 0.125000000000000, 0.373347110000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 114 coordinates: [ 0.375000000000000, 0.373347110000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 115 coordinates: [ 0.625000000000000, 0.373347110000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 116 coordinates: [ 0.875000000000000, 0.373347110000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 117 coordinates: [ 0.125000000000000, 0.373347110000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 118 coordinates: [ 0.375000000000000, 0.373347110000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 119 coordinates: [ 0.625000000000000, 0.373347110000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 120 coordinates: [ 0.875000000000000, 0.373347110000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 121 coordinates: [ 0.000000000000000, 0.126652890000000, 0.375000000000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 122 coordinates: [ 0.250000000000000, 0.126652890000000, 0.375000000000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 123 coordinates: [ 0.500000000000000, 0.126652890000000, 0.375000000000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 124 coordinates: [ 0.750000000000000, 0.126652890000000, 0.375000000000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 125 coordinates: [ 0.000000000000000, 0.126652890000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 126 coordinates: [ 0.250000000000000, 0.126652890000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 127 coordinates: [ 0.500000000000000, 0.126652890000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 128 coordinates: [ 0.750000000000000, 0.126652890000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 105born_effective_charge:- # 1 (Li) - [ 1.066765140000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.007303840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.964869900000000 ]- # 2 (Li) - [ 1.066765140000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.007303840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.964869900000000 ]- # 3 (Br) - [ -1.351322420000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.141866910000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.893537350000000 ]- # 4 (Br) - [ -1.351322420000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.141866910000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.893537350000000 ]- # 5 (Br) - [ -0.902109590000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.122524130000000, 0.124910410000000 ] - [ -0.000000000000000, 0.158483120000000, -1.286990520000000 ]- # 6 (Br) - [ -0.902109590000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.122524130000000, -0.124910410000000 ] - [ 0.000000000000000, -0.158483120000000, -1.286990520000000 ]- # 7 (Rb) - [ 1.186666880000000, 0.000000000000000, 0.000000000000000 ] - 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