# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/18118b30-d508-4975-9c73-6d2592e23dec/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 Ba3GeO5 / I4/mcm (140) / materials id 754370](https://mdr.nims.go.jp/datasets/bd00774d-d99f-468d-84c7-e33bcff1a600)

## 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: "I4/mcm"  number: 140  Hall_symbol: "-I 4 2c"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -3.647885925000000,     3.647885925000000,     5.808661030000000 ] # a  - [     3.647885925000000,    -3.647885925000000,     5.808661030000000 ] # b  - [     3.647885925000000,     3.647885925000000,    -5.808661030000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.319585410000000,  0.180414590000000,  0.500000000000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Ba # 3    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Ba # 4    coordinates: [  0.180414590000000,  0.680414590000000,  0.860829180000000 ]    mass: 137.327000  - symbol: Ba # 5    coordinates: [  0.819585410000000,  0.319585410000000,  0.139170820000000 ]    mass: 137.327000  - symbol: Ba # 6    coordinates: [  0.680414590000000,  0.819585410000000,  0.500000000000000 ]    mass: 137.327000  - symbol: Ge # 7    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 72.640000  - symbol: Ge # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 72.640000  - symbol: O  # 9    coordinates: [  0.021185830000000,  0.792562350000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.207437650000000,  0.707437650000000,  0.228623480000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.478814170000000,  0.978814170000000,  0.771376520000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.292562350000000,  0.521185830000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.521185830000000,  0.021185830000000,  0.228623480000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.707437650000000,  0.478814170000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.792562350000000,  0.292562350000000,  0.771376520000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.978814170000000,  0.207437650000000,  0.500000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.137065689629535,     0.086078357373179 ] # a*  - [     0.137065689629535,     0.000000000000000,     0.086078357373179 ] # b*  - [     0.137065689629535,     0.137065689629535,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     7.295771850000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.295771850000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.617322059999999 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.180414590000000,  0.319585410000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.680414590000000,  0.180414590000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.319585410000000,  0.819585410000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.319585410000000,  0.180414590000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 7    coordinates: [  0.680414590000000,  0.819585410000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 10    coordinates: [  0.180414590000000,  0.680414590000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 11    coordinates: [  0.819585410000000,  0.319585410000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 12    coordinates: [  0.819585410000000,  0.680414590000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ge # 13    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 13  - symbol: Ge # 14    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 14  - symbol: Ge # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 13  - symbol: Ge # 16    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 14  - symbol: O  # 17    coordinates: [  0.635688260000000,  0.864311740000000,  0.156874090000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.364311740000000,  0.864311740000000,  0.343125910000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.635688260000000,  0.135688260000000,  0.343125910000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.364311740000000,  0.135688260000000,  0.156874090000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.864311740000000,  0.364311740000000,  0.156874090000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.135688260000000,  0.364311740000000,  0.343125910000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.135688260000000,  0.635688260000000,  0.156874090000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.864311740000000,  0.635688260000000,  0.343125910000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.135688260000000,  0.364311740000000,  0.656874090000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 28    coordinates: [  0.864311740000000,  0.364311740000000,  0.843125910000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 29    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 30    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 31    coordinates: [  0.135688260000000,  0.635688260000000,  0.843125910000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 32    coordinates: [  0.864311740000000,  0.635688260000000,  0.656874090000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 33    coordinates: [  0.364311740000000,  0.864311740000000,  0.656874090000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 34    coordinates: [  0.635688260000000,  0.864311740000000,  0.843125910000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 35    coordinates: [  0.635688260000000,  0.135688260000000,  0.656874090000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 36    coordinates: [  0.364311740000000,  0.135688260000000,  0.843125910000000 ]    mass: 15.999400    reduced_to: 26supercell:  lattice:  - [    14.591543700000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.591543700000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.617322059999999 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.090207295000000,  0.159792705000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.590207295000000,  0.159792705000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.090207295000000,  0.659792705000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 4    coordinates: [  0.590207295000000,  0.659792705000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 9    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 10    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 11    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 12    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 13    coordinates: [  0.340207295000000,  0.090207295000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 14    coordinates: [  0.840207295000000,  0.090207295000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 15    coordinates: [  0.340207295000000,  0.590207295000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 16    coordinates: [  0.840207295000000,  0.590207295000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 17    coordinates: [  0.159792705000000,  0.409792705000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 17  - symbol: Ba # 18    coordinates: [  0.659792705000000,  0.409792705000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 17  - symbol: Ba # 19    coordinates: [  0.159792705000000,  0.909792705000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 17  - symbol: Ba # 20    coordinates: [  0.659792705000000,  0.909792705000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 17  - symbol: Ba # 21    coordinates: [  0.159792705000000,  0.090207295000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 21  - symbol: Ba # 22    coordinates: [  0.659792705000000,  0.090207295000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 21  - symbol: Ba # 23    coordinates: [  0.159792705000000,  0.590207295000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 21  - symbol: Ba # 24    coordinates: [  0.659792705000000,  0.590207295000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 21  - symbol: Ba # 25    coordinates: [  0.340207295000000,  0.409792705000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 26    coordinates: [  0.840207295000000,  0.409792705000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 27    coordinates: [  0.340207295000000,  0.909792705000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 28    coordinates: [  0.840207295000000,  0.909792705000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 29    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 30    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 31    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 37    coordinates: [  0.090207295000000,  0.340207295000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 38    coordinates: [  0.590207295000000,  0.340207295000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 39    coordinates: [  0.090207295000000,  0.840207295000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 40    coordinates: [  0.590207295000000,  0.840207295000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 41    coordinates: [  0.409792705000000,  0.159792705000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 17  - symbol: Ba # 42    coordinates: [  0.909792705000000,  0.159792705000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 17  - symbol: Ba # 43    coordinates: [  0.409792705000000,  0.659792705000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 17  - symbol: Ba # 44    coordinates: [  0.909792705000000,  0.659792705000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 17  - symbol: Ba # 45    coordinates: [  0.409792705000000,  0.340207295000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 21  - symbol: Ba # 46    coordinates: [  0.909792705000000,  0.340207295000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 21  - symbol: Ba # 47    coordinates: [  0.409792705000000,  0.840207295000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 21  - symbol: Ba # 48    coordinates: [  0.909792705000000,  0.840207295000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 21  - symbol: Ge # 49    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 50    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 51    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 52    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 53    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 53  - symbol: Ge # 54    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 53  - symbol: Ge # 55    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 53  - symbol: Ge # 56    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 53  - symbol: Ge # 57    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 58    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 59    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 60    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 61    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 53  - symbol: Ge # 62    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 53  - symbol: Ge # 63    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 53  - symbol: Ge # 64    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 53  - symbol: O  # 65    coordinates: [  0.317844130000000,  0.432155870000000,  0.156874090000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.817844130000000,  0.432155870000000,  0.156874090000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.317844130000000,  0.932155870000000,  0.156874090000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.817844130000000,  0.932155870000000,  0.156874090000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.182155870000000,  0.432155870000000,  0.343125910000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.682155870000000,  0.432155870000000,  0.343125910000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 71    coordinates: [  0.182155870000000,  0.932155870000000,  0.343125910000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 72    coordinates: [  0.682155870000000,  0.932155870000000,  0.343125910000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 79    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 77  - 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