# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/97076b95-ecda-4a64-85b7-90ae2eeebc8a/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 KSiBiS4 / P2_1/c (14) / materials id 866651](https://mdr.nims.go.jp/datasets/9f4ec182-41ca-48bd-b25e-f41a534a5468) ## 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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.454077380000000, 0.000000000000000, -0.004346820000000 ] # a - [ 0.000000000000000, 6.652894250000000, 0.000000000000000 ] # b - 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symbol: S # 103 coordinates: [ 0.045860095000000, 0.907702575000000, 0.717961890000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 104 coordinates: [ 0.545860095000000, 0.907702575000000, 0.717961890000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 105 coordinates: [ 0.045860095000000, 0.342297425000000, 0.217961890000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 106 coordinates: [ 0.545860095000000, 0.342297425000000, 0.217961890000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 107 coordinates: [ 0.045860095000000, 0.842297425000000, 0.217961890000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 108 coordinates: [ 0.545860095000000, 0.842297425000000, 0.217961890000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 109 coordinates: [ 0.454139905000000, 0.092297425000000, 0.282038110000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 110 coordinates: [ 0.954139905000000, 0.092297425000000, 0.282038110000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 111 coordinates: [ 0.454139905000000, 0.592297425000000, 0.282038110000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 112 coordinates: [ 0.954139905000000, 0.592297425000000, 0.282038110000000 ] mass: 32.065000 reduced_to: 109born_effective_charge:- # 1 (K) - [ 1.206989410000000, -0.017412750000000, -0.104795910000000 ] - [ 0.016090550000000, 1.281619600000000, 0.094279700000000 ] - [ -0.113765520000000, 0.034843080000000, 1.925299290000000 ]- # 2 (K) - [ 1.206989410000000, 0.017412750000000, -0.104795910000000 ] - [ -0.016090550000000, 1.281619600000000, -0.094279700000000 ] - [ -0.113765520000000, -0.034843080000000, 1.925299290000000 ]- # 3 (K) - [ 1.206989410000000, -0.017412750000000, -0.104795910000000 ] - [ 0.016090550000000, 1.281619600000000, 0.094279700000000 ] - [ -0.113765520000000, 0.034843080000000, 1.925299290000000 ]- # 4 (K) - [ 1.206989410000000, 0.017412750000000, -0.104795910000000 ] - [ -0.016090550000000, 1.281619600000000, -0.094279700000000 ] - [ -0.113765520000000, -0.034843080000000, 1.925299290000000 ]- # 5 (Si) - [ 3.552052920000000, 0.438065260000000, 0.135918250000000 ] - [ 0.230422360000000, 2.281432800000000, 1.085143740000000 ] - [ -0.472750860000000, 0.063473540000000, 0.862050000000000 ]- # 6 (Si) - [ 3.552052920000000, -0.438065260000000, 0.135918250000000 ] - [ -0.230422360000000, 2.281432800000000, -1.085143739999999 ] - [ -0.472750860000000, -0.063473540000000, 0.862050000000000 ]- # 7 (Si) - [ 3.552052920000000, 0.438065260000000, 0.135918250000000 ] - [ 0.230422360000000, 2.281432800000000, 1.085143739999999 ] - [ -0.472750860000000, 0.063473540000000, 0.862050000000000 ]- # 8 (Si) - [ 3.552052920000000, -0.438065260000000, 0.135918250000000 ] - [ -0.230422360000000, 2.281432800000000, -1.085143739999999 ] - [ -0.472750860000000, -0.063473540000000, 0.862050000000000 ]- # 9 (Bi) - [ 6.003071410000000, 0.485944240000000, 0.082417750000000 ] - [ -0.559275500000000, 5.225344060000000, 0.056657160000000 ] - [ 0.163950820000000, -0.346642460000000, 2.485723050000000 ]- # 10 (Bi) - [ 6.003071410000000, -0.485944240000000, 0.082417750000000 ] - [ 0.559275500000000, 5.225344060000000, -0.056657160000000 ] - [ 0.163950820000000, 0.346642460000000, 2.485723050000000 ]- # 11 (Bi) - [ 6.003071410000000, 0.485944240000000, 0.082417750000000 ] - [ -0.559275500000000, 5.225344060000000, 0.056657160000000 ] - [ 0.163950820000000, -0.346642460000000, 2.485723050000000 ]- # 12 (Bi) - [ 6.003071410000000, -0.485944240000000, 0.082417750000000 ] - [ 0.559275500000000, 5.225344060000000, -0.056657160000000 ] - [ 0.163950820000000, 0.346642460000000, 2.485723050000000 ]- # 13 (S) - [ -2.246894440000000, -0.348308840000000, -0.222727080000000 ] - [ -0.615087130000000, -2.589876310000000, -0.417312520000000 ] - [ 0.082459330000000, -0.153346710000000, -1.384739360000000 ]- # 14 (S) - [ -2.246894440000000, 0.348308840000000, -0.222727080000000 ] - [ 0.615087130000000, -2.589876310000000, 0.417312520000000 ] - [ 0.082459330000000, 0.153346710000000, -1.384739360000000 ]- # 15 (S) - [ -2.246894440000000, -0.348308840000000, -0.222727080000000 ] - [ -0.615087130000000, -2.589876310000000, -0.417312520000000 ] - [ 0.082459330000000, -0.153346710000000, -1.384739360000000 ]- # 16 (S) - [ -2.246894440000000, 0.348308840000000, -0.222727080000000 ] - [ 0.615087130000000, -2.589876310000000, 0.417312520000000 ] - [ 0.082459330000000, 0.153346710000000, -1.384739360000000 ]- # 17 (S) - [ -2.865675030000000, 0.036527430000000, -0.061498150000000 ] - [ 0.344352490000000, -0.914335420000000, 0.091660680000000 ] - [ 0.015007100000000, 0.093834940000000, -1.745875860000000 ]- # 18 (S) - [ -2.865675030000000, -0.036527430000000, -0.061498150000000 ] - [ -0.344352490000000, -0.914335420000000, -0.091660680000000 ] - [ 0.015007100000000, -0.093834940000000, -1.745875860000000 ]- # 19 (S) - [ -2.865675030000000, 0.036527430000000, -0.061498150000000 ] - [ 0.344352490000000, -0.914335420000000, 0.091660680000000 ] - [ 0.015007100000000, 0.093834940000000, -1.745875860000000 ]- # 20 (S) - [ -2.865675030000000, -0.036527430000000, -0.061498150000000 ] - [ -0.344352490000000, -0.914335420000000, -0.091660680000000 ] - [ 0.015007100000000, -0.093834940000000, -1.745875860000000 ]- # 21 (S) - [ -2.700890980000000, 0.233765070000000, 0.362756540000000 ] - [ 0.359772380000000, -2.895049270000000, 0.222584250000000 ] - [ 0.268457170000000, 0.079160180000000, -1.032984330000000 ]- # 22 (S) - [ -2.700890980000000, -0.233765070000000, 0.362756540000000 ] - [ -0.359772380000000, -2.895049270000000, -0.222584250000000 ] - [ 0.268457170000000, -0.079160180000000, -1.032984330000000 ]- # 23 (S) - [ -2.700890980000000, 0.233765070000000, 0.362756540000000 ] - [ 0.359772380000000, -2.895049270000000, 0.222584250000000 ] - [ 0.268457170000000, 0.079160180000000, -1.032984330000000 ]- # 24 (S) - [ -2.700890980000000, -0.233765070000000, 0.362756540000000 ] - [ -0.359772380000000, -2.895049270000000, -0.222584250000000 ] - [ 0.268457170000000, -0.079160180000000, -1.032984330000000 ]- # 25 (S) - [ -2.948653300000000, 1.013659490000000, -0.192071400000000 ] - [ 0.936608460000000, -2.389135480000000, -0.762518260000000 ] - [ 0.056641970000000, -0.258310620000000, -1.109472780000000 ]- # 26 (S) - [ -2.948653300000000, -1.013659490000000, -0.192071400000000 ] - [ -0.936608460000000, -2.389135480000000, 0.762518260000000 ] - [ 0.056641970000000, 0.258310620000000, -1.109472780000000 ]- # 27 (S) - [ -2.948653300000000, 1.013659490000000, -0.192071400000000 ] - [ 0.936608460000000, -2.389135480000000, -0.762518260000000 ] - [ 0.056641970000000, -0.258310620000000, -1.109472780000000 ]- # 28 (S) - [ -2.948653300000000, -1.013659490000000, -0.192071400000000 ] - [ -0.936608460000000, -2.389135480000000, 0.762518260000000 ] - [ 0.056641970000000, 0.258310620000000, -1.109472780000000 ]dielectric_constant: - [ 7.446068360000000, 0.000000000000000, -0.050663410000000 ] - [ 0.000000000000000, 7.143799530000000, 0.000000000000000 ] - [ -0.050666100000000, 0.000000000000000, 4.481978240000000 ]displacements:- atom: 1 displacement: [ 0.0099999977319907, 0.0000000000000000, -0.0000067349967442 ] forces: - [ -0.0092672000000000, -0.0006396500000000, 0.0021373500000000 ] - 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