# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/49ea54ac-b9b1-46b0-9212-ce3697be11ac/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 BaSr2I6 / Pbcn (60) / materials id 772876](https://mdr.nims.go.jp/datasets/107a9424-654c-4a2e-8830-a0877215819a) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pbcn" number: 60 Hall_symbol: "-P 2n 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.648220880000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 27.079557600000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.254941190000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.500000000000000, 0.388619000000000, 0.750000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.611381000000000, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.888619000000000, 0.750000000000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.000000000000000, 0.111381000000000, 0.250000000000000 ] mass: 137.327000 - symbol: Sr # 5 coordinates: [ 0.500000000000000, 0.053609520000000, 0.750000000000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.500000000000000, 0.279880200000000, 0.250000000000000 ] mass: 87.620000 - symbol: Sr # 7 coordinates: [ 0.500000000000000, 0.720119800000000, 0.750000000000000 ] mass: 87.620000 - symbol: Sr # 8 coordinates: [ 0.500000000000000, 0.946390480000000, 0.250000000000000 ] mass: 87.620000 - symbol: Sr # 9 coordinates: [ 0.000000000000000, 0.220119800000000, 0.750000000000000 ] mass: 87.620000 - symbol: Sr # 10 coordinates: [ 0.000000000000000, 0.553609520000000, 0.750000000000000 ] mass: 87.620000 - symbol: Sr # 11 coordinates: [ 0.000000000000000, 0.779880200000000, 0.250000000000000 ] mass: 87.620000 - symbol: Sr # 12 coordinates: [ 0.000000000000000, 0.446390480000000, 0.250000000000000 ] mass: 87.620000 - symbol: I # 13 coordinates: [ 0.255725520000000, 0.026937130000000, 0.442274950000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.255725520000000, 0.973062870000000, 0.942274950000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.247942830000000, 0.200815570000000, 0.434265370000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.247942830000000, 0.799184430000000, 0.934265370000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.249440480000000, 0.363515170000000, 0.417778340000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.249440480000000, 0.636484830000000, 0.917778340000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.250559520000000, 0.863515170000000, 0.417778340000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.250559520000000, 0.136484830000000, 0.917778340000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.252057170000000, 0.299184430000000, 0.934265370000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.252057170000000, 0.700815570000000, 0.434265370000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.244274480000000, 0.473062870000000, 0.942274950000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.244274480000000, 0.526937130000000, 0.442274950000000 ] mass: 126.904470 - symbol: I # 25 coordinates: [ 0.755725520000000, 0.473062870000000, 0.557725050000000 ] mass: 126.904470 - symbol: I # 26 coordinates: [ 0.755725520000000, 0.526937130000000, 0.057725050000000 ] mass: 126.904470 - symbol: I # 27 coordinates: [ 0.747942830000000, 0.299184430000000, 0.565734630000000 ] mass: 126.904470 - symbol: I # 28 coordinates: [ 0.747942830000000, 0.700815570000000, 0.065734630000000 ] mass: 126.904470 - symbol: I # 29 coordinates: [ 0.749440480000000, 0.136484830000000, 0.582221660000000 ] mass: 126.904470 - symbol: I # 30 coordinates: [ 0.749440480000000, 0.863515170000000, 0.082221660000000 ] mass: 126.904470 - symbol: I # 31 coordinates: [ 0.750559520000000, 0.363515170000000, 0.082221660000000 ] mass: 126.904470 - symbol: I # 32 coordinates: [ 0.750559520000000, 0.636484830000000, 0.582221660000000 ] mass: 126.904470 - symbol: I # 33 coordinates: [ 0.752057170000000, 0.799184430000000, 0.565734630000000 ] mass: 126.904470 - symbol: I # 34 coordinates: [ 0.752057170000000, 0.200815570000000, 0.065734630000000 ] mass: 126.904470 - symbol: I # 35 coordinates: [ 0.744274480000000, 0.026937130000000, 0.057725050000000 ] mass: 126.904470 - symbol: I # 36 coordinates: [ 0.744274480000000, 0.973062870000000, 0.557725050000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.130749361935269, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.036928225149439, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.121139566834394 ] # c*unit_cell: lattice: - [ 7.648220880000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 27.079557600000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.254941190000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.500000000000000, 0.388619000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.611381000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.888619000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.000000000000000, 0.111381000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.500000000000000, 0.053609520000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.500000000000000, 0.279880200000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 7 coordinates: [ 0.500000000000000, 0.720119800000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.500000000000000, 0.946390480000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 8 - symbol: Sr # 9 coordinates: [ 0.000000000000000, 0.220119800000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.000000000000000, 0.553609520000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 10 - symbol: Sr # 11 coordinates: [ 0.000000000000000, 0.779880200000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.000000000000000, 0.446390480000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.255725520000000, 0.026937130000000, 0.442274950000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.255725520000000, 0.973062870000000, 0.942274950000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.247942830000000, 0.200815570000000, 0.434265370000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.247942830000000, 0.799184430000000, 0.934265370000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.249440480000000, 0.363515170000000, 0.417778340000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.249440480000000, 0.636484830000000, 0.917778340000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.250559520000000, 0.863515170000000, 0.417778340000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.250559520000000, 0.136484830000000, 0.917778340000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.252057170000000, 0.299184430000000, 0.934265370000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.252057170000000, 0.700815570000000, 0.434265370000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.244274480000000, 0.473062870000000, 0.942274950000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.244274480000000, 0.526937130000000, 0.442274950000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.755725520000000, 0.473062870000000, 0.557725050000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.755725520000000, 0.526937130000000, 0.057725050000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.747942830000000, 0.299184430000000, 0.565734630000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.747942830000000, 0.700815570000000, 0.065734630000000 ] mass: 126.904470 reduced_to: 28 - symbol: I # 29 coordinates: [ 0.749440480000000, 0.136484830000000, 0.582221660000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.749440480000000, 0.863515170000000, 0.082221660000000 ] mass: 126.904470 reduced_to: 30 - symbol: I # 31 coordinates: [ 0.750559520000000, 0.363515170000000, 0.082221660000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.750559520000000, 0.636484830000000, 0.582221660000000 ] mass: 126.904470 reduced_to: 32 - symbol: I # 33 coordinates: [ 0.752057170000000, 0.799184430000000, 0.565734630000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.752057170000000, 0.200815570000000, 0.065734630000000 ] mass: 126.904470 reduced_to: 34 - symbol: I # 35 coordinates: [ 0.744274480000000, 0.026937130000000, 0.057725050000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.744274480000000, 0.973062870000000, 0.557725050000000 ] mass: 126.904470 reduced_to: 36supercell: lattice: - [ 15.296441760000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 27.079557600000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.509882380000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.250000000000000, 0.388619000000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.750000000000000, 0.388619000000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.250000000000000, 0.388619000000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.750000000000000, 0.388619000000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.250000000000000, 0.611381000000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.750000000000000, 0.611381000000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.250000000000000, 0.611381000000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 8 coordinates: [ 0.750000000000000, 0.611381000000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 9 coordinates: [ 0.000000000000000, 0.888619000000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.500000000000000, 0.888619000000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.000000000000000, 0.888619000000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.500000000000000, 0.888619000000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.000000000000000, 0.111381000000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.500000000000000, 0.111381000000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 15 coordinates: [ 0.000000000000000, 0.111381000000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 16 coordinates: [ 0.500000000000000, 0.111381000000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Sr # 17 coordinates: [ 0.250000000000000, 0.053609520000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.750000000000000, 0.053609520000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 19 coordinates: [ 0.250000000000000, 0.053609520000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 20 coordinates: [ 0.750000000000000, 0.053609520000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 21 coordinates: [ 0.250000000000000, 0.279880200000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 22 coordinates: [ 0.750000000000000, 0.279880200000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 23 coordinates: [ 0.250000000000000, 0.279880200000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 24 coordinates: [ 0.750000000000000, 0.279880200000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 21 - symbol: Sr # 25 coordinates: [ 0.250000000000000, 0.720119800000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 26 coordinates: [ 0.750000000000000, 0.720119800000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 27 coordinates: [ 0.250000000000000, 0.720119800000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 28 coordinates: [ 0.750000000000000, 0.720119800000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 29 coordinates: [ 0.250000000000000, 0.946390480000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 30 coordinates: [ 0.750000000000000, 0.946390480000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 31 coordinates: [ 0.250000000000000, 0.946390480000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 32 coordinates: [ 0.750000000000000, 0.946390480000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 33 coordinates: [ 0.000000000000000, 0.220119800000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 34 coordinates: [ 0.500000000000000, 0.220119800000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 35 coordinates: [ 0.000000000000000, 0.220119800000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 36 coordinates: [ 0.500000000000000, 0.220119800000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 37 coordinates: [ 0.000000000000000, 0.553609520000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 38 coordinates: [ 0.500000000000000, 0.553609520000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 39 coordinates: [ 0.000000000000000, 0.553609520000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 40 coordinates: [ 0.500000000000000, 0.553609520000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 37 - symbol: Sr # 41 coordinates: [ 0.000000000000000, 0.779880200000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 42 coordinates: [ 0.500000000000000, 0.779880200000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 43 coordinates: [ 0.000000000000000, 0.779880200000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 44 coordinates: [ 0.500000000000000, 0.779880200000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 41 - symbol: Sr # 45 coordinates: [ 0.000000000000000, 0.446390480000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 45 - symbol: Sr # 46 coordinates: [ 0.500000000000000, 0.446390480000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 45 - symbol: Sr # 47 coordinates: [ 0.000000000000000, 0.446390480000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 45 - symbol: Sr # 48 coordinates: [ 0.500000000000000, 0.446390480000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 45 - symbol: I # 49 coordinates: [ 0.127862760000000, 0.026937130000000, 0.221137475000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.627862760000000, 0.026937130000000, 0.221137475000000 ] mass: 126.904470 reduced_to: 49 - 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