# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2b2cc01b-0f47-4878-a94c-c5d899e9d28c/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 KGaI4 / P2_1/c (14) / materials id 29402](https://mdr.nims.go.jp/datasets/2a94062f-5f99-44de-b9e7-47f42a1ce3b8) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.298076419999999, 0.000000000000000, 0.080883290000000 ] # a - [ 0.000000000000000, 7.728554100000000, 0.000000000000000 ] # b - 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symbol: I # 120 coordinates: [ 0.507658445000000, 0.719419870000000, 0.665959440000000 ] mass: 126.904470 reduced_to: 115 - symbol: I # 121 coordinates: [ 0.285582560000000, 0.254980536666667, 0.465561620000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 122 coordinates: [ 0.785582560000000, 0.254980536666667, 0.465561620000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 123 coordinates: [ 0.285582560000000, 0.588313870000000, 0.465561620000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 124 coordinates: [ 0.785582560000000, 0.588313870000000, 0.465561620000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 125 coordinates: [ 0.285582560000000, 0.921647203333333, 0.465561620000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 126 coordinates: [ 0.785582560000000, 0.921647203333333, 0.465561620000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 127 coordinates: [ 0.214417440000000, 0.088313870000000, 0.034438380000000 ] mass: 126.904470 reduced_to: 127 - symbol: I # 128 coordinates: [ 0.714417440000000, 0.088313870000000, 0.034438380000000 ] mass: 126.904470 reduced_to: 127 - symbol: I # 129 coordinates: [ 0.214417440000000, 0.421647203333333, 0.034438380000000 ] mass: 126.904470 reduced_to: 127 - symbol: I # 130 coordinates: [ 0.714417440000000, 0.421647203333333, 0.034438380000000 ] mass: 126.904470 reduced_to: 127 - symbol: I # 131 coordinates: [ 0.214417440000000, 0.754980536666667, 0.034438380000000 ] mass: 126.904470 reduced_to: 127 - symbol: I # 132 coordinates: [ 0.714417440000000, 0.754980536666667, 0.034438380000000 ] mass: 126.904470 reduced_to: 127 - symbol: I # 133 coordinates: [ 0.214417440000000, 0.078352796666667, 0.534438380000000 ] mass: 126.904470 reduced_to: 133 - symbol: I # 134 coordinates: [ 0.714417440000000, 0.078352796666667, 0.534438380000000 ] mass: 126.904470 reduced_to: 133 - symbol: I # 135 coordinates: [ 0.214417440000000, 0.411686130000000, 0.534438380000000 ] mass: 126.904470 reduced_to: 133 - symbol: I # 136 coordinates: [ 0.714417440000000, 0.411686130000000, 0.534438380000000 ] mass: 126.904470 reduced_to: 133 - symbol: I # 137 coordinates: [ 0.214417440000000, 0.745019463333333, 0.534438380000000 ] mass: 126.904470 reduced_to: 133 - symbol: I # 138 coordinates: [ 0.714417440000000, 0.745019463333333, 0.534438380000000 ] mass: 126.904470 reduced_to: 133 - symbol: I # 139 coordinates: [ 0.285582560000000, 0.245019463333333, 0.965561620000000 ] mass: 126.904470 reduced_to: 139 - symbol: I # 140 coordinates: [ 0.785582560000000, 0.245019463333333, 0.965561620000000 ] mass: 126.904470 reduced_to: 139 - symbol: I # 141 coordinates: [ 0.285582560000000, 0.578352796666667, 0.965561620000000 ] mass: 126.904470 reduced_to: 139 - symbol: I # 142 coordinates: [ 0.785582560000000, 0.578352796666667, 0.965561620000000 ] mass: 126.904470 reduced_to: 139 - symbol: I # 143 coordinates: [ 0.285582560000000, 0.911686130000000, 0.965561620000000 ] mass: 126.904470 reduced_to: 139 - symbol: I # 144 coordinates: [ 0.785582560000000, 0.911686130000000, 0.965561620000000 ] mass: 126.904470 reduced_to: 139born_effective_charge:- # 1 (K) - [ 1.392297590000000, 0.028112400000000, -0.060045830000000 ] - [ 0.001746940000000, 1.071282900000000, 0.081308100000000 ] - [ 0.019536090000000, 0.060809340000000, 1.312679660000000 ]- # 2 (K) - [ 1.392297590000000, -0.028112400000000, -0.060045830000000 ] - [ -0.001746940000000, 1.071282900000000, -0.081308100000000 ] - [ 0.019536090000000, -0.060809340000000, 1.312679660000000 ]- # 3 (K) - [ 1.392297590000000, 0.028112400000000, -0.060045830000000 ] - [ 0.001746940000000, 1.071282900000000, 0.081308100000000 ] - [ 0.019536090000000, 0.060809340000000, 1.312679660000000 ]- # 4 (K) - [ 1.392297590000000, -0.028112400000000, -0.060045830000000 ] - [ -0.001746940000000, 1.071282900000000, -0.081308100000000 ] - [ 0.019536090000000, -0.060809340000000, 1.312679660000000 ]- # 5 (Ga) - [ 2.313485000000000, -0.039059360000000, -0.159753800000000 ] - [ -0.027928440000000, 2.154819650000000, 0.064608310000000 ] - [ -0.064294940000000, -0.094900340000000, 2.401101360000000 ]- # 6 (Ga) - [ 2.313485000000000, 0.039059360000000, -0.159753800000000 ] - [ 0.027928440000000, 2.154819650000000, -0.064608310000000 ] - [ -0.064294940000000, 0.094900340000000, 2.401101360000000 ]- # 7 (Ga) - [ 2.313485000000000, -0.039059360000000, -0.159753800000000 ] - [ -0.027928440000000, 2.154819650000000, 0.064608310000000 ] - [ -0.064294940000000, -0.094900340000000, 2.401101360000000 ]- # 8 (Ga) - [ 2.313485000000000, 0.039059360000000, -0.159753800000000 ] - [ 0.027928440000000, 2.154819650000000, -0.064608310000000 ] - [ -0.064294940000000, 0.094900340000000, 2.401101360000000 ]- # 9 (I) - [ -0.832750670000000, -0.193734110000000, 0.002038530000000 ] - [ -0.279521080000000, -1.082760730000000, -0.333891630000000 ] - [ -0.044330350000000, -0.360634190000000, -0.682325810000000 ]- # 10 (I) - [ -0.832750670000000, 0.193734110000000, 0.002038530000000 ] - [ 0.279521080000000, -1.082760730000000, 0.333891630000000 ] - [ -0.044330350000000, 0.360634190000000, -0.682325810000000 ]- # 11 (I) - [ -0.832750670000000, -0.193734110000000, 0.002038530000000 ] - [ -0.279521080000000, -1.082760730000000, -0.333891630000000 ] - [ -0.044330350000000, -0.360634190000000, -0.682325810000000 ]- # 12 (I) - [ -0.832750670000000, 0.193734110000000, 0.002038530000000 ] - [ 0.279521080000000, -1.082760730000000, 0.333891630000000 ] - [ -0.044330350000000, 0.360634190000000, -0.682325810000000 ]- # 13 (I) - [ -0.909871140000000, -0.007156790000000, -0.149790370000000 ] - [ -0.068541660000000, -0.512630150000000, -0.092808900000000 ] - [ -0.300820530000000, 0.002394110000000, -1.276009330000000 ]- # 14 (I) - [ -0.909871140000000, 0.007156790000000, -0.149790370000000 ] - [ 0.068541660000000, -0.512630150000000, 0.092808900000000 ] - [ -0.300820530000000, -0.002394110000000, -1.276009330000000 ]- # 15 (I) - [ -0.909871140000000, -0.007156790000000, -0.149790370000000 ] - [ -0.068541660000000, -0.512630150000000, -0.092808900000000 ] - [ -0.300820530000000, 0.002394110000000, -1.276009330000000 ]- # 16 (I) - [ -0.909871140000000, 0.007156790000000, -0.149790370000000 ] - [ 0.068541660000000, -0.512630150000000, 0.092808900000000 ] - [ -0.300820530000000, -0.002394110000000, -1.276009330000000 ]- # 17 (I) - [ -1.023889800000000, 0.321133280000000, 0.041085670000000 ] - [ 0.305643570000000, -0.973695740000000, -0.166468330000000 ] - [ -0.003738610000000, -0.192497740000000, -0.584770670000000 ]- # 18 (I) - [ -1.023889800000000, -0.321133280000000, 0.041085670000000 ] - [ -0.305643570000000, -0.973695740000000, 0.166468330000000 ] - [ -0.003738610000000, 0.192497740000000, -0.584770670000000 ]- # 19 (I) - [ -1.023889800000000, 0.321133280000000, 0.041085670000000 ] - [ 0.305643570000000, -0.973695740000000, -0.166468330000000 ] - [ -0.003738610000000, -0.192497740000000, -0.584770670000000 ]- # 20 (I) - [ -1.023889800000000, -0.321133280000000, 0.041085670000000 ] - [ -0.305643570000000, -0.973695740000000, 0.166468330000000 ] - [ -0.003738610000000, 0.192497740000000, -0.584770670000000 ]- # 21 (I) - [ -0.939270970000000, 0.261740500000000, 0.326465810000000 ] - [ 0.293810560000000, -0.657015930000000, -0.197262820000000 ] - [ 0.393648340000000, -0.148119500000000, -1.170675220000000 ]- # 22 (I) - [ -0.939270970000000, -0.261740500000000, 0.326465810000000 ] - [ -0.293810560000000, -0.657015930000000, 0.197262820000000 ] - [ 0.393648340000000, 0.148119500000000, -1.170675220000000 ]- # 23 (I) - [ -0.939270970000000, 0.261740500000000, 0.326465810000000 ] - [ 0.293810560000000, -0.657015930000000, -0.197262820000000 ] - [ 0.393648340000000, -0.148119500000000, -1.170675220000000 ]- # 24 (I) - [ -0.939270970000000, -0.261740500000000, 0.326465810000000 ] - [ -0.293810560000000, -0.657015930000000, 0.197262820000000 ] - [ 0.393648340000000, 0.148119500000000, -1.170675220000000 ]dielectric_constant: - [ 3.707184690000000, 0.000000000000000, -0.089853120000000 ] - [ 0.000000000000000, 3.732089850000000, 0.000000000000000 ] - [ -0.089849270000000, 0.000000000000000, 3.872384790000000 ]displacements:- atom: 1 displacement: [ 0.0099995249910246, 0.0000000000000000, 0.0000974677068244 ] forces: - [ -0.0098923700000000, 0.0023483100000000, -0.0011473600000000 ] - [ 0.0013517700000000, 0.0004603900000000, 0.0000249900000000 ] - 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