# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2e311a8d-f15a-4a14-a494-7c2f1dd88b45/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 Ba3Dy4O9 / R3 (146) / materials id 8974](https://mdr.nims.go.jp/datasets/a4e11ed5-785d-4563-95d8-80d785d811ef)

## 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: "R3"  number: 146  Hall_symbol: "R 3"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     3.033198840000003,     1.751218326666665,     8.441428559999991 ] # a  - [    -3.033198979999997,     1.751218086666665,     8.441428559999991 ] # b  - [     0.000000140000003,    -3.502436413333335,     8.441428559999991 ] # c  points:  - symbol: O  # 1    coordinates: [  0.958656630000000,  0.415976880000003,  0.548045330000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.548045330000000,  0.958656630000003,  0.415976880000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.415976880000000,  0.548045330000003,  0.958656630000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.874017890000000,  0.300092070000003,  0.412064220000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.412064220000000,  0.874017880000002,  0.300092080000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.300092080000000,  0.412064210000002,  0.874017890000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.855566050000000,  0.420984050000002,  0.981358080000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.420984050000000,  0.981358080000002,  0.855566050000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.981358080000000,  0.855566050000002,  0.420984050000000 ]    mass: 15.999400  - symbol: Ba # 10    coordinates: [  0.002392790000000,  0.002392800000002,  0.002392790000000 ]    mass: 137.327000  - symbol: Ba # 11    coordinates: [  0.836705670000000,  0.836705670000003,  0.836705670000000 ]    mass: 137.327000  - symbol: Ba # 12    coordinates: [  0.425373340000000,  0.425373330000002,  0.425373340000000 ]    mass: 137.327000  - symbol: Dy # 13    coordinates: [  0.576083800000000,  0.576083790000003,  0.576083800000000 ]    mass: 162.500000  - symbol: Dy # 14    coordinates: [  0.137123070000000,  0.137123080000003,  0.137123070000000 ]    mass: 162.500000  - symbol: Dy # 15    coordinates: [  0.262610910000000,  0.262610920000003,  0.262610910000000 ]    mass: 162.500000  - symbol: Dy # 16    coordinates: [  0.700849250000000,  0.700849250000002,  0.700849250000000 ]    mass: 162.500000  reciprocal_lattice: # without 2pi  - [     0.164842466127412,     0.095171850984167,     0.039487787045056 ] # a*  - [    -0.164842473657826,     0.095171837805943,     0.039487787045056 ] # b*  - [     0.000000007530414,    -0.190343688790109,     0.039487787045056 ] # c*unit_cell:  lattice:  - [     6.066397820000000,     0.000000240000000,     0.000000000000000 ] # a  - [    -3.033199120000000,     5.253654500000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    25.324285679999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.984430350000000,  0.426180950000000,  0.974226280000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.573819050000000,  0.558249400000000,  0.974226280000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.441750600000000,  0.015569650000000,  0.974226280000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.011959830000000,  0.449993840000000,  0.862058060000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.550006160000000,  0.561965980000000,  0.862058060000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.438034020000000,  0.988040170000000,  0.862058060000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.102929990000000,  0.771277980000000,  0.752636060000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.668347990000000,  0.897070010000000,  0.752636060000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.228722020000000,  0.331652010000000,  0.752636060000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.651097020000000,  0.759514280000000,  0.307559610000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.240485720000000,  0.891582730000000,  0.307559610000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 12    coordinates: [  0.108417270000000,  0.348902980000000,  0.307559610000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 13    coordinates: [  0.678626500000000,  0.783327180000000,  0.195391390000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 14    coordinates: [  0.216672820000000,  0.895299310000000,  0.195391390000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 15    coordinates: [  0.104700690000000,  0.321373500000000,  0.195391390000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 16    coordinates: [  0.769596660000000,  0.104611320000000,  0.085969390000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 17    coordinates: [  0.335014660000000,  0.230403340000000,  0.085969390000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 18    coordinates: [  0.895388680000000,  0.664985340000000,  0.085969390000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 19    coordinates: [  0.317763690000000,  0.092847620000000,  0.640892940000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.907152380000000,  0.224916060000000,  0.640892940000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 21    coordinates: [  0.775083940000000,  0.682236310000000,  0.640892940000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 22    coordinates: [  0.345293170000000,  0.116660510000000,  0.528724730000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 23    coordinates: [  0.883339490000000,  0.228632650000000,  0.528724730000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 24    coordinates: [  0.771367350000000,  0.654706830000000,  0.528724730000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 25    coordinates: [  0.436263320000000,  0.437944650000000,  0.419302720000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 26    coordinates: [  0.001681330000000,  0.563736680000000,  0.419302720000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 27    coordinates: [  0.562055350000000,  0.998318670000000,  0.419302720000000 ]    mass: 15.999400    reduced_to: 9  - symbol: Ba # 28    coordinates: [  0.333333330000000,  0.666666670000000,  0.669059460000000 ]    mass: 137.327000    reduced_to: 28  - symbol: Ba # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.836705670000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ba # 30    coordinates: [  0.666666670000000,  0.333333330000000,  0.758706670000000 ]    mass: 137.327000    reduced_to: 30  - symbol: Ba # 31    coordinates: [  0.000000000000000,  0.000000000000000,  0.002392790000000 ]    mass: 137.327000    reduced_to: 28  - symbol: Ba # 32    coordinates: [  0.666666670000000,  0.333333330000000,  0.170039010000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ba # 33    coordinates: [  0.333333330000000,  0.666666670000000,  0.092040010000000 ]    mass: 137.327000    reduced_to: 30  - symbol: Ba # 34    coordinates: [  0.666666670000000,  0.333333330000000,  0.335726120000000 ]    mass: 137.327000    reduced_to: 28  - symbol: Ba # 35    coordinates: [  0.333333330000000,  0.666666670000000,  0.503372340000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ba # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.425373340000000 ]    mass: 137.327000    reduced_to: 30  - symbol: Dy # 37    coordinates: [  0.666666670000000,  0.333333330000000,  0.909417130000000 ]    mass: 162.500000    reduced_to: 37  - symbol: Dy # 38    coordinates: [  0.333333330000000,  0.666666670000000,  0.803789740000000 ]    mass: 162.500000    reduced_to: 38  - symbol: Dy # 39    coordinates: [  0.333333330000000,  0.666666670000000,  0.929277580000000 ]    mass: 162.500000    reduced_to: 39  - symbol: Dy # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.700849250000000 ]    mass: 162.500000    reduced_to: 40  - symbol: Dy # 41    coordinates: [  0.333333330000000,  0.666666670000000,  0.242750470000000 ]    mass: 162.500000    reduced_to: 37  - symbol: Dy # 42    coordinates: [  0.000000000000000,  0.000000000000000,  0.137123080000000 ]    mass: 162.500000    reduced_to: 38  - symbol: Dy # 43    coordinates: [  0.000000000000000,  0.000000000000000,  0.262610910000000 ]    mass: 162.500000    reduced_to: 39  - symbol: Dy # 44    coordinates: [  0.666666670000000,  0.333333330000000,  0.034182590000000 ]    mass: 162.500000    reduced_to: 40  - symbol: Dy # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.576083800000000 ]    mass: 162.500000    reduced_to: 37  - symbol: Dy # 46    coordinates: [  0.666666670000000,  0.333333330000000,  0.470456410000000 ]    mass: 162.500000    reduced_to: 38  - symbol: Dy # 47    coordinates: [  0.666666670000000,  0.333333330000000,  0.595944250000000 ]    mass: 162.500000    reduced_to: 39  - symbol: Dy # 48    coordinates: [  0.333333330000000,  0.666666670000000,  0.367515920000000 ]    mass: 162.500000    reduced_to: 40supercell:  lattice:  - [     6.066397820000000,     0.000000240000000,     0.000000000000000 ] # a  - [    -3.033199120000000,     5.253654500000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    25.324285679999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.984430350000000,  0.426180950000000,  0.974226280000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.573819050000000,  0.558249400000000,  0.974226280000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.441750600000000,  0.015569650000000,  0.974226280000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.011959830000000,  0.449993840000000,  0.862058060000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.550006160000000,  0.561965980000000,  0.862058060000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.438034020000000,  0.988040170000000,  0.862058060000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.102929990000000,  0.771277980000000,  0.752636060000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.668347990000000,  0.897070010000000,  0.752636060000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.228722020000000,  0.331652010000000,  0.752636060000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.651097020000000,  0.759514280000000,  0.307559610000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.240485720000000,  0.891582730000000,  0.307559610000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 12    coordinates: [  0.108417270000000,  0.348902980000000,  0.307559610000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 13    coordinates: [  0.678626500000000,  0.783327180000000,  0.195391390000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 14    coordinates: [  0.216672820000000,  0.895299310000000,  0.195391390000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 15    coordinates: [  0.104700690000000,  0.321373500000000,  0.195391390000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 16    coordinates: [  0.769596660000000,  0.104611320000000,  0.085969390000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 17    coordinates: [  0.335014660000000,  0.230403340000000,  0.085969390000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 18    coordinates: [  0.895388680000000,  0.664985340000000,  0.085969390000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 19    coordinates: [  0.317763690000000,  0.092847620000000,  0.640892940000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.907152380000000,  0.224916060000000,  0.640892940000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 21    coordinates: [  0.775083940000000,  0.682236310000000,  0.640892940000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 22    coordinates: [  0.345293170000000,  0.116660510000000,  0.528724730000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 23    coordinates: [  0.883339490000000,  0.228632650000000,  0.528724730000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 24    coordinates: [  0.771367350000000,  0.654706830000000,  0.528724730000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 25    coordinates: [  0.436263320000000,  0.437944650000000,  0.419302720000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 26    coordinates: [  0.001681330000000,  0.563736680000000,  0.419302720000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 27    coordinates: [  0.562055350000000,  0.998318670000000,  0.419302720000000 ]    mass: 15.999400    reduced_to: 9  - symbol: Ba # 28    coordinates: [  0.333333330000000,  0.666666670000000,  0.669059460000000 ]    mass: 137.327000    reduced_to: 28  - symbol: Ba # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.836705670000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ba # 30    coordinates: [  0.666666670000000,  0.333333330000000,  0.758706670000000 ]    mass: 137.327000    reduced_to: 30  - symbol: Ba # 31    coordinates: [  0.000000000000000,  0.000000000000000,  0.002392790000000 ]    mass: 137.327000    reduced_to: 28  - symbol: Ba # 32    coordinates: [  0.666666670000000,  0.333333330000000,  0.170039010000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ba # 33    coordinates: [  0.333333330000000,  0.666666670000000,  0.092040010000000 ]    mass: 137.327000    reduced_to: 30  - symbol: Ba # 34    coordinates: [  0.666666670000000,  0.333333330000000,  0.335726120000000 ]    mass: 137.327000    reduced_to: 28  - symbol: Ba # 35    coordinates: [  0.333333330000000,  0.666666670000000,  0.503372340000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ba # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.425373340000000 ]    mass: 137.327000    reduced_to: 30  - symbol: Dy # 37    coordinates: [  0.666666670000000,  0.333333330000000,  0.909417130000000 ]    mass: 162.500000    reduced_to: 37  - symbol: Dy # 38    coordinates: [  0.333333330000000,  0.666666670000000,  0.803789740000000 ]    mass: 162.500000    reduced_to: 38  - symbol: Dy # 39    coordinates: [  0.333333330000000,  0.666666670000000,  0.929277580000000 ]    mass: 162.500000    reduced_to: 39  - symbol: Dy # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.700849250000000 ]    mass: 162.500000    reduced_to: 40  - symbol: Dy # 41    coordinates: [  0.333333330000000,  0.666666670000000,  0.242750470000000 ]    mass: 162.500000    reduced_to: 37  - symbol: Dy # 42    coordinates: [  0.000000000000000,  0.000000000000000,  0.137123080000000 ]    mass: 162.500000    reduced_to: 38  - symbol: Dy # 43    coordinates: [  0.000000000000000,  0.000000000000000,  0.262610910000000 ]    mass: 162.500000    reduced_to: 39  - symbol: Dy # 44    coordinates: [  0.666666670000000,  0.333333330000000,  0.034182590000000 ]    mass: 162.500000    reduced_to: 40  - symbol: Dy # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.576083800000000 ]    mass: 162.500000    reduced_to: 37  - symbol: Dy # 46    coordinates: [  0.666666670000000,  0.333333330000000,  0.470456410000000 ]    mass: 162.500000    reduced_to: 38  - symbol: Dy # 47    coordinates: [  0.666666670000000,  0.333333330000000,  0.595944250000000 ]    mass: 162.500000    reduced_to: 39  - symbol: Dy # 48    coordinates: [  0.333333330000000,  0.666666670000000,  0.367515920000000 ]    mass: 162.500000    reduced_to: 40displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000003956219,  0.0000000000000000 ]  forces:  - [  -0.0937060600000000, -0.0348663000000000,  0.0324494600000000 ]  - [   0.0289701900000000, -0.0038980900000000,  0.0029243500000000 ]  - [   0.0065759700000000,  0.0168453400000000,  0.0048267400000000 ]  - [  -0.0063466600000000,  0.0001622300000000, -0.0013682300000000 ]  - [   0.0065896500000000, -0.0062951000000000, -0.0003510800000000 ]  - [  -0.0019431800000000,  0.0102815000000000, -0.0017226400000000 ]  - [   0.0005415800000000, -0.0000102100000000, -0.0002677700000000 ]  - [  -0.0002748300000000, -0.0004292000000000, -0.0001268100000000 ]  - [  -0.0002841300000000,  0.0005545800000000, -0.0000171200000000 ]  - [  -0.0000595300000000,  0.0003846100000000, -0.0004854500000000 ]  - [  -0.0003065200000000, -0.0002487500000000, -0.0004856900000000 ]  - [   0.0003514400000000, -0.0001376600000000, -0.0004990600000000 ]  - [   0.0005055200000000,  0.0004791400000000, -0.0007031600000000 ]  - [  -0.0004850900000000,  0.0000464100000000, -0.0005443200000000 ]  - [   0.0002807900000000, -0.0003945600000000, -0.0006685000000000 ]  - [  -0.0022950500000000,  0.0017559400000000, -0.0000921600000000 ]  - [   0.0114559200000000,  0.0022622800000000, -0.0045414300000000 ]  - [  -0.0004866900000000, -0.0038022900000000, -0.0008169700000000 ]  - [  -0.0000602700000000,  0.0003900100000000, -0.0004810800000000 ]  - [  -0.0003042300000000, -0.0002423400000000, -0.0004814700000000 ]  - [   0.0003614100000000, -0.0001362100000000, -0.0004781000000000 ]  - [   0.0000435400000000,  0.0002458400000000, -0.0005478100000000 ]  - 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