# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/51a58fd1-78f4-4682-91ee-bf627000dd67/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 Ba2Sc2B4O11 / C2/c (15) / materials id 558688](https://mdr.nims.go.jp/datasets/894e7bd0-0562-45c9-b854-7ce32ddcfc99)

## 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: "C2/c"  number: 15  Hall_symbol: "-C 2yc"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     8.021665400000000,    -4.674289850000000,    -0.031605225000000 ] # a  - [     8.021665400000000,     4.674289850000000,    -0.031605225000000 ] # b  - [    -1.138556100000000,     0.000000000000000,     6.215441780000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.196127100000000,  0.529011280000000,  0.575979820000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.529011280000000,  0.196127100000000,  0.075979820000000 ]    mass: 137.327000  - symbol: Ba # 3    coordinates: [  0.470988720000000,  0.803872900000000,  0.924020180000000 ]    mass: 137.327000  - symbol: Ba # 4    coordinates: [  0.803872900000000,  0.470988720000000,  0.424020180000000 ]    mass: 137.327000  - symbol: Sc # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912  - symbol: Sc # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 44.955912  - symbol: Sc # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912  - symbol: Sc # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912  - symbol: B  # 9    coordinates: [  0.382267680000000,  0.719834580000000,  0.412515340000000 ]    mass: 10.811000  - symbol: B  # 10    coordinates: [  0.280165420000000,  0.617732320000000,  0.087484660000000 ]    mass: 10.811000  - symbol: B  # 11    coordinates: [  0.169112370000000,  0.170687790000000,  0.254816040000000 ]    mass: 10.811000  - symbol: B  # 12    coordinates: [  0.830887630000000,  0.829312210000000,  0.745183960000000 ]    mass: 10.811000  - symbol: B  # 13    coordinates: [  0.829312210000000,  0.830887630000000,  0.245183960000000 ]    mass: 10.811000  - symbol: B  # 14    coordinates: [  0.170687790000000,  0.169112370000000,  0.754816040000000 ]    mass: 10.811000  - symbol: B  # 15    coordinates: [  0.617732320000000,  0.280165420000000,  0.587484660000000 ]    mass: 10.811000  - symbol: B  # 16    coordinates: [  0.719834580000000,  0.382267680000000,  0.912515340000000 ]    mass: 10.811000  - symbol: O  # 17    coordinates: [  0.765416060000000,  0.214393000000000,  0.502034620000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.932019360000000,  0.665947760000000,  0.269892170000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.896878990000000,  0.928326730000000,  0.202704510000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.662292530000000,  0.903703650000000,  0.262072210000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.495898310000000,  0.237157290000000,  0.518686090000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.096296350000000,  0.337707470000000,  0.237927790000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.665947760000000,  0.932019360000000,  0.769892170000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.071673270000000,  0.103121010000000,  0.297295490000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.337707470000000,  0.096296350000000,  0.737927790000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.418349040000000,  0.581650960000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.504101690000000,  0.762842710000000,  0.481313910000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.103121010000000,  0.071673270000000,  0.797295490000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.581650960000000,  0.418349040000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.762842710000000,  0.504101690000000,  0.981313910000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.928326730000000,  0.896878990000000,  0.702704510000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.334052240000000,  0.067980640000000,  0.230107830000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.785607000000000,  0.234583940000000,  0.997965380000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.234583940000000,  0.785607000000000,  0.497965380000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.214393000000000,  0.765416060000000,  0.002034620000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.903703650000000,  0.662292530000000,  0.762072210000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.237157290000000,  0.495898310000000,  0.018686090000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.067980640000000,  0.334052240000000,  0.730107830000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.062376215207632,    -0.106968120515676,     0.011426190258605 ] # a*  - [     0.062376215207632,     0.106968120515676,     0.011426190258605 ] # b*  - [     0.000634360158478,     0.000000000000000,     0.161005812627535 ] # c*unit_cell:  lattice:  - [    16.043330800000000,     0.000000000000000,    -0.063210450000000 ] # a  - [     0.000000000000000,     9.348579700000000,     0.000000000000000 ] # b  - [    -1.138556100000000,     0.000000000000000,     6.215441780000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.862569190000000,  0.666442090000000,  0.575979820000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.862569190000000,  0.333557910000000,  0.075979820000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.137430810000000,  0.666442090000000,  0.924020180000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.137430810000000,  0.333557910000000,  0.424020180000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.362569190000000,  0.166442090000000,  0.575979820000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 6    coordinates: [  0.362569190000000,  0.833557910000000,  0.075979820000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 7    coordinates: [  0.637430810000000,  0.166442090000000,  0.924020180000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 8    coordinates: [  0.637430810000000,  0.833557910000000,  0.424020180000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Sc # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 9  - symbol: Sc # 10    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 10  - symbol: Sc # 11    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 11  - symbol: Sc # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 12  - symbol: Sc # 13    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 9  - symbol: Sc # 14    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 10  - symbol: Sc # 15    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 11  - symbol: Sc # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 12  - symbol: B  # 17    coordinates: [  0.051051130000000,  0.668783450000000,  0.412515340000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 18    coordinates: [  0.948948870000000,  0.668783450000000,  0.087484660000000 ]    mass: 10.811000    reduced_to: 18  - symbol: B  # 19    coordinates: [  0.669900080000000,  0.500787710000000,  0.254816040000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 20    coordinates: [  0.330099920000000,  0.499212290000000,  0.745183960000000 ]    mass: 10.811000    reduced_to: 20  - symbol: B  # 21    coordinates: [  0.330099920000000,  0.500787710000000,  0.245183960000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 22    coordinates: [  0.669900080000000,  0.499212290000000,  0.754816040000000 ]    mass: 10.811000    reduced_to: 22  - symbol: B  # 23    coordinates: [  0.948948870000000,  0.331216550000000,  0.587484660000000 ]    mass: 10.811000    reduced_to: 23  - symbol: B  # 24    coordinates: [  0.051051130000000,  0.331216550000000,  0.912515340000000 ]    mass: 10.811000    reduced_to: 24  - symbol: B  # 25    coordinates: [  0.551051130000000,  0.168783450000000,  0.412515340000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 26    coordinates: [  0.448948870000000,  0.168783450000000,  0.087484660000000 ]    mass: 10.811000    reduced_to: 18  - symbol: B  # 27    coordinates: [  0.169900080000000,  0.000787710000000,  0.254816040000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 28    coordinates: [  0.830099920000000,  0.999212290000000,  0.745183960000000 ]    mass: 10.811000    reduced_to: 20  - symbol: B  # 29    coordinates: [  0.830099920000000,  0.000787710000000,  0.245183960000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 30    coordinates: [  0.169900080000000,  0.999212290000000,  0.754816040000000 ]    mass: 10.811000    reduced_to: 22  - symbol: B  # 31    coordinates: [  0.448948870000000,  0.831216550000000,  0.587484660000000 ]    mass: 10.811000    reduced_to: 23  - symbol: B  # 32    coordinates: [  0.551051130000000,  0.831216550000000,  0.912515340000000 ]    mass: 10.811000    reduced_to: 24  - symbol: O  # 33    coordinates: [  0.989904530000000,  0.224488470000000,  0.502034620000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.298983560000000,  0.366964200000000,  0.269892170000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.412602860000000,  0.515723870000000,  0.202704510000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.282998090000000,  0.620705560000000,  0.262072210000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.866527800000000,  0.370629490000000,  0.518686090000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.717001910000000,  0.620705560000000,  0.237927790000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.298983560000000,  0.633035800000000,  0.769892170000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.587397140000000,  0.515723870000000,  0.297295490000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.717001910000000,  0.379294440000000,  0.737927790000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.000000000000000,  0.581650960000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.133472200000000,  0.629370510000000,  0.481313910000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.587397140000000,  0.484276130000000,  0.797295490000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.000000000000000,  0.418349040000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.133472200000000,  0.370629490000000,  0.981313910000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.412602860000000,  0.484276130000000,  0.702704510000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.701016440000000,  0.366964200000000,  0.230107830000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.010095470000000,  0.224488470000000,  0.997965380000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.010095470000000,  0.775511530000000,  0.497965380000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.989904530000000,  0.775511530000000,  0.002034620000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.282998090000000,  0.379294440000000,  0.762072210000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.866527800000000,  0.629370510000000,  0.018686090000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.701016440000000,  0.633035800000000,  0.730107830000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.489904530000000,  0.724488470000000,  0.502034620000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 56    coordinates: [  0.798983560000000,  0.866964200000000,  0.269892170000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 57    coordinates: [  0.912602860000000,  0.015723870000000,  0.202704510000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 58    coordinates: [  0.782998090000000,  0.120705560000000,  0.262072210000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 59    coordinates: [  0.366527800000000,  0.870629490000000,  0.518686090000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 60    coordinates: [  0.217001910000000,  0.120705560000000,  0.237927790000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 61    coordinates: [  0.798983560000000,  0.133035800000000,  0.769892170000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 62    coordinates: [  0.087397140000000,  0.015723870000000,  0.297295490000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 63    coordinates: [  0.217001910000000,  0.879294440000000,  0.737927790000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 64    coordinates: [  0.500000000000000,  0.081650960000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 65    coordinates: [  0.633472200000000,  0.129370510000000,  0.481313910000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 66    coordinates: [  0.087397140000000,  0.984276130000000,  0.797295490000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 67    coordinates: [  0.500000000000000,  0.918349040000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 68    coordinates: [  0.633472200000000,  0.870629490000000,  0.981313910000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 69    coordinates: [  0.912602860000000,  0.984276130000000,  0.702704510000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 70    coordinates: [  0.201016440000000,  0.866964200000000,  0.230107830000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 71    coordinates: [  0.510095470000000,  0.724488470000000,  0.997965380000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 72    coordinates: [  0.510095470000000,  0.275511530000000,  0.497965380000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 73    coordinates: [  0.489904530000000,  0.275511530000000,  0.002034620000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 74    coordinates: [  0.782998090000000,  0.879294440000000,  0.762072210000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 75    coordinates: [  0.366527800000000,  0.129370510000000,  0.018686090000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 76    coordinates: [  0.201016440000000,  0.133035800000000,  0.730107830000000 ]    mass: 15.999400    reduced_to: 54supercell:  lattice:  - [    16.043330800000000,     0.000000000000000,    -0.063210450000000 ] # a  - [     0.000000000000000,     9.348579700000000,     0.000000000000000 ] # b  - [    -1.138556100000000,     0.000000000000000,     6.215441780000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.862569190000000,  0.666442090000000,  0.575979820000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.862569190000000,  0.333557910000000,  0.075979820000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.137430810000000,  0.666442090000000,  0.924020180000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.137430810000000,  0.333557910000000,  0.424020180000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.362569190000000,  0.166442090000000,  0.575979820000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 6    coordinates: [  0.362569190000000,  0.833557910000000,  0.075979820000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 7    coordinates: [  0.637430810000000,  0.166442090000000,  0.924020180000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 8    coordinates: [  0.637430810000000,  0.833557910000000,  0.424020180000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Sc # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 9  - symbol: Sc # 10    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 10  - symbol: Sc # 11    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 11  - symbol: Sc # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 12  - symbol: Sc # 13    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 9  - symbol: Sc # 14    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 10  - 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