# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c10e181d-8b6b-4f36-bf57-67544ae975b3/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 BaBe2(BO3)2 / Fddd (70) / materials id 555070](https://mdr.nims.go.jp/datasets/2d207dc5-808e-4de6-81c6-b9b8cc6ea7b0)

## 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: "Fddd"  number: 70  Hall_symbol: "F 2 2 -1d"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     5.856223170000000,     6.515837040000000 ] # a  - [     3.138852425000000,     0.000000000000000,     6.515837040000000 ] # b  - [     3.138852425000000,     5.856223170000000,     0.000000000000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Be # 3    coordinates: [  0.407786110000000,  0.407786110000000,  0.592213890000000 ]    mass: 9.012182  - symbol: Be # 4    coordinates: [  0.842213890000000,  0.842213890000000,  0.657786110000000 ]    mass: 9.012182  - symbol: Be # 5    coordinates: [  0.657786110000000,  0.657786110000000,  0.842213890000000 ]    mass: 9.012182  - symbol: Be # 6    coordinates: [  0.592213890000000,  0.592213890000000,  0.407786110000000 ]    mass: 9.012182  - symbol: B  # 7    coordinates: [  0.284368400000000,  0.715631600000000,  0.284368400000000 ]    mass: 10.811000  - symbol: B  # 8    coordinates: [  0.534368400000000,  0.965631600000000,  0.534368400000000 ]    mass: 10.811000  - symbol: B  # 9    coordinates: [  0.715631600000000,  0.284368400000000,  0.715631600000000 ]    mass: 10.811000  - symbol: B  # 10    coordinates: [  0.965631600000000,  0.534368400000000,  0.965631600000000 ]    mass: 10.811000  - symbol: O  # 11    coordinates: [  0.597786020000000,  0.402213980000000,  0.597786020000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.156034600000000,  0.522084140000000,  0.892345020000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.727915860000000,  0.093965400000000,  0.820463760000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.429536240000000,  0.892345020000000,  0.522084140000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.093965400000000,  0.727915860000000,  0.357654980000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.892345020000000,  0.429536240000000,  0.156034600000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.402213980000000,  0.597786020000000,  0.402213980000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.847786020000000,  0.652213980000000,  0.847786020000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.820463760000000,  0.357654980000000,  0.727915860000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.357654980000000,  0.820463760000000,  0.093965400000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.652213980000000,  0.847786020000000,  0.652213980000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.522084140000000,  0.156034600000000,  0.429536240000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [    -0.159293885885699,     0.085379259889100,     0.076736111865683 ] # a*  - [     0.159293885885699,    -0.085379259889100,     0.076736111865683 ] # b*  - [     0.159293885885699,     0.085379259889100,    -0.076736111865683 ] # c*unit_cell:  lattice:  - [     6.277704850000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.712446340000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.031674080000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 5    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 7    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Be # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.907786110000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 10    coordinates: [  0.750000000000000,  0.750000000000000,  0.842213890000000 ]    mass: 9.012182    reduced_to: 10  - symbol: Be # 11    coordinates: [  0.750000000000000,  0.750000000000000,  0.657786110000000 ]    mass: 9.012182    reduced_to: 11  - symbol: Be # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.092213890000000 ]    mass: 9.012182    reduced_to: 12  - symbol: Be # 13    coordinates: [  0.500000000000000,  0.500000000000000,  0.407786110000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 14    coordinates: [  0.750000000000000,  0.250000000000000,  0.342213890000000 ]    mass: 9.012182    reduced_to: 10  - symbol: Be # 15    coordinates: [  0.750000000000000,  0.250000000000000,  0.157786110000000 ]    mass: 9.012182    reduced_to: 11  - symbol: Be # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.592213890000000 ]    mass: 9.012182    reduced_to: 12  - symbol: Be # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.407786110000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 18    coordinates: [  0.250000000000000,  0.750000000000000,  0.342213890000000 ]    mass: 9.012182    reduced_to: 10  - symbol: Be # 19    coordinates: [  0.250000000000000,  0.750000000000000,  0.157786110000000 ]    mass: 9.012182    reduced_to: 11  - symbol: Be # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.592213890000000 ]    mass: 9.012182    reduced_to: 12  - symbol: Be # 21    coordinates: [  0.000000000000000,  0.500000000000000,  0.907786110000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 22    coordinates: [  0.250000000000000,  0.250000000000000,  0.842213890000000 ]    mass: 9.012182    reduced_to: 10  - symbol: Be # 23    coordinates: [  0.250000000000000,  0.250000000000000,  0.657786110000000 ]    mass: 9.012182    reduced_to: 11  - symbol: Be # 24    coordinates: [  0.000000000000000,  0.500000000000000,  0.092213890000000 ]    mass: 9.012182    reduced_to: 12  - symbol: B  # 25    coordinates: [  0.500000000000000,  0.784368400000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 26    coordinates: [  0.250000000000000,  0.034368400000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 26  - symbol: B  # 27    coordinates: [  0.000000000000000,  0.715631600000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 28    coordinates: [  0.750000000000000,  0.965631600000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 28  - symbol: B  # 29    coordinates: [  0.500000000000000,  0.284368400000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 30    coordinates: [  0.250000000000000,  0.534368400000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 26  - symbol: B  # 31    coordinates: [  0.000000000000000,  0.215631600000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 32    coordinates: [  0.750000000000000,  0.465631600000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 28  - symbol: B  # 33    coordinates: [  0.000000000000000,  0.784368400000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 34    coordinates: [  0.750000000000000,  0.034368400000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 26  - symbol: B  # 35    coordinates: [  0.500000000000000,  0.715631600000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 36    coordinates: [  0.250000000000000,  0.965631600000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 28  - symbol: B  # 37    coordinates: [  0.000000000000000,  0.284368400000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 38    coordinates: [  0.750000000000000,  0.534368400000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 26  - symbol: B  # 39    coordinates: [  0.500000000000000,  0.215631600000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 40    coordinates: [  0.250000000000000,  0.465631600000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 28  - symbol: O  # 41    coordinates: [  0.500000000000000,  0.097786020000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.707214580000000,  0.024189810000000,  0.839059370000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.957214580000000,  0.774189810000000,  0.910940630000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.207214580000000,  0.975810190000000,  0.660940630000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.542785420000000,  0.725810190000000,  0.910940630000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.792785420000000,  0.024189810000000,  0.660940630000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.500000000000000,  0.902213980000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.750000000000000,  0.847786020000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.042785420000000,  0.774189810000000,  0.089059370000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.457214580000000,  0.725810190000000,  0.089059370000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.750000000000000,  0.652213980000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.292785420000000,  0.975810190000000,  0.839059370000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.500000000000000,  0.597786020000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 54    coordinates: [  0.707214580000000,  0.524189810000000,  0.339059370000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 55    coordinates: [  0.957214580000000,  0.274189810000000,  0.410940630000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 56    coordinates: [  0.207214580000000,  0.475810190000000,  0.160940630000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 57    coordinates: [  0.542785420000000,  0.225810190000000,  0.410940630000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 58    coordinates: [  0.792785420000000,  0.524189810000000,  0.160940630000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 59    coordinates: [  0.500000000000000,  0.402213980000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 60    coordinates: [  0.750000000000000,  0.347786020000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 61    coordinates: [  0.042785420000000,  0.274189810000000,  0.589059370000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 62    coordinates: [  0.457214580000000,  0.225810190000000,  0.589059370000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 63    coordinates: [  0.750000000000000,  0.152213980000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 64    coordinates: [  0.292785420000000,  0.475810190000000,  0.339059370000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 65    coordinates: [  0.000000000000000,  0.097786020000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.207214580000000,  0.024189810000000,  0.339059370000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 67    coordinates: [  0.457214580000000,  0.774189810000000,  0.410940630000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 68    coordinates: [  0.707214580000000,  0.975810190000000,  0.160940630000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 69    coordinates: [  0.042785420000000,  0.725810190000000,  0.410940630000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 70    coordinates: [  0.292785420000000,  0.024189810000000,  0.160940630000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 71    coordinates: [  0.000000000000000,  0.902213980000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 72    coordinates: [  0.250000000000000,  0.847786020000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 73    coordinates: [  0.542785420000000,  0.774189810000000,  0.589059370000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 74    coordinates: [  0.957214580000000,  0.725810190000000,  0.589059370000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 75    coordinates: [  0.250000000000000,  0.652213980000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 76    coordinates: [  0.792785420000000,  0.975810190000000,  0.339059370000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 77    coordinates: [  0.000000000000000,  0.597786020000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 78    coordinates: [  0.207214580000000,  0.524189810000000,  0.839059370000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 79    coordinates: [  0.457214580000000,  0.274189810000000,  0.910940630000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 80    coordinates: [  0.707214580000000,  0.475810190000000,  0.660940630000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 81    coordinates: [  0.042785420000000,  0.225810190000000,  0.910940630000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 82    coordinates: [  0.292785420000000,  0.524189810000000,  0.660940630000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 83    coordinates: [  0.000000000000000,  0.402213980000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 84    coordinates: [  0.250000000000000,  0.347786020000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 85    coordinates: [  0.542785420000000,  0.274189810000000,  0.089059370000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 86    coordinates: [  0.957214580000000,  0.225810190000000,  0.089059370000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 87    coordinates: [  0.250000000000000,  0.152213980000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 88    coordinates: [  0.792785420000000,  0.475810190000000,  0.839059370000000 ]    mass: 15.999400    reduced_to: 52supercell:  lattice:  - [     6.277704850000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.712446340000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.031674080000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 5    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 7    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Be # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.907786110000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 10    coordinates: [  0.750000000000000,  0.750000000000000,  0.842213890000000 ]    mass: 9.012182    reduced_to: 10  - symbol: Be # 11    coordinates: [  0.750000000000000,  0.750000000000000,  0.657786110000000 ]    mass: 9.012182    reduced_to: 11  - symbol: Be # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.092213890000000 ]    mass: 9.012182    reduced_to: 12  - symbol: Be # 13    coordinates: [  0.500000000000000,  0.500000000000000,  0.407786110000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 14    coordinates: [  0.750000000000000,  0.250000000000000,  0.342213890000000 ]    mass: 9.012182    reduced_to: 10  - symbol: Be # 15    coordinates: [  0.750000000000000,  0.250000000000000,  0.157786110000000 ]    mass: 9.012182    reduced_to: 11  - symbol: Be # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.592213890000000 ]    mass: 9.012182    reduced_to: 12  - symbol: Be # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.407786110000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 18    coordinates: [  0.250000000000000,  0.750000000000000,  0.342213890000000 ]    mass: 9.012182    reduced_to: 10  - symbol: Be # 19    coordinates: [  0.250000000000000,  0.750000000000000,  0.157786110000000 ]    mass: 9.012182    reduced_to: 11  - symbol: Be # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.592213890000000 ]    mass: 9.012182    reduced_to: 12  - symbol: Be # 21    coordinates: [  0.000000000000000,  0.500000000000000,  0.907786110000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 22    coordinates: [  0.250000000000000,  0.250000000000000,  0.842213890000000 ]    mass: 9.012182    reduced_to: 10  - symbol: Be # 23    coordinates: [  0.250000000000000,  0.250000000000000,  0.657786110000000 ]    mass: 9.012182    reduced_to: 11  - symbol: Be # 24    coordinates: [  0.000000000000000,  0.500000000000000,  0.092213890000000 ]    mass: 9.012182    reduced_to: 12  - 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