# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3e3a2572-717f-448c-b4b9-20d07a29f504/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 BeS / F-43m (216) / materials id 422](https://mdr.nims.go.jp/datasets/2059d9cb-32c0-49ef-b268-d78287bac8c3)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "F-43m"  number: 216  Hall_symbol: "F -4 2 3"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     0.000000000000000,     2.420315520000000,     2.420315520000000 ] # a  - [     2.420315520000000,     0.000000000000000,     2.420315520000000 ] # b  - [     2.420315520000000,     2.420315520000000,     0.000000000000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 9.012182  - symbol: S  # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [    -0.206584635708984,     0.206584635708984,     0.206584635708984 ] # a*  - [     0.206584635708984,    -0.206584635708984,     0.206584635708984 ] # b*  - [     0.206584635708984,     0.206584635708984,    -0.206584635708984 ] # c*unit_cell:  lattice:  - [     4.840631040000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.840631040000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.840631040000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: S  # 5    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 7    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 8    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 5supercell:  lattice:  - [     9.681262080000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.681262080000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.681262080000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 9    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 10    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 11    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 12    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 13    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 14    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 15    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 16    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 17    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 18    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 19    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 20    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 21    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 22    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 23    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 24    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 25    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 26    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 27    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 28    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 29    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 30    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 31    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 9.012182    reduced_to: 1  - symbol: S  # 33    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 35    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 36    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 37    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 38    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 39    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 40    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 41    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 42    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 43    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 44    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 45    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 46    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 47    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 48    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 49    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 50    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 51    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 52    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 53    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 54    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 55    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 56    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 57    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 58    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 59    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 60    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 61    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 62    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 63    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 64    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 32.065000    reduced_to: 33born_effective_charge:- # 1 (Be)  - [  1.583965480000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  1.583965480000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.583965480000000 ]- # 2 (S)  - [ -1.583965480000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -1.583965480000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.583965480000000 ]dielectric_constant:  - [  5.404183230000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.404183230000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.404183230000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0955909700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0016852500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0005014200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0006190600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0005014200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0006190600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0032509700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005290600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0057959000000000,  0.0016769800000000,  0.0016769800000000 ]  - [   0.0008576500000000, -0.0004394400000000, -0.0004394400000000 ]  - [  -0.0057772800000000,  0.0016762300000000, -0.0016762300000000 ]  - [   0.0008641000000000, -0.0004414600000000,  0.0004414600000000 ]  - [  -0.0057772800000000, -0.0016762300000000,  0.0016762300000000 ]  - [   0.0008641000000000,  0.0004414600000000, -0.0004414600000000 ]  - [  -0.0057959000000000, -0.0016769800000000, -0.0016769800000000 ]  - [   0.0008576500000000,  0.0004394400000000,  0.0004394400000000 ]  - [   0.0032569000000000, -0.0016673700000000,  0.0030232000000000 ]  - [   0.0032391200000000, -0.0016858700000000, -0.0030091900000000 ]  - [   0.0004595300000000,  0.0004388800000000, -0.0004325700000000 ]  - [   0.0004557300000000,  0.0004420900000000,  0.0004321900000000 ]  - [   0.0032569000000000,  0.0016673700000000, -0.0030232000000000 ]  - [   0.0032391200000000,  0.0016858700000000,  0.0030091900000000 ]  - [   0.0004595300000000, -0.0004388800000000,  0.0004325700000000 ]  - [   0.0004557300000000, -0.0004420900000000, -0.0004321900000000 ]  - [   0.0032569000000000,  0.0030232000000000, -0.0016673700000000 ]  - [   0.0032391200000000, -0.0030091900000000, -0.0016858700000000 ]  - [   0.0032569000000000, -0.0030232000000000,  0.0016673700000000 ]  - [   0.0032391200000000,  0.0030091900000000,  0.0016858700000000 ]  - [   0.0004595300000000, -0.0004325700000000,  0.0004388800000000 ]  - [   0.0004557300000000,  0.0004321900000000,  0.0004420900000000 ]  - [   0.0004595300000000,  0.0004325700000000, -0.0004388800000000 ]  - [   0.0004557300000000, -0.0004321900000000, -0.0004420900000000 ]  - [  -0.0009192700000000,  0.0001029900000000, -0.0005047900000000 ]  - [   0.0007340300000000,  0.0004836000000000,  0.0000464000000000 ]  - [  -0.0003766600000000, -0.0000581700000000,  0.0000581700000000 ]  - 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[   0.0007275800000000,  0.0000502500000000, -0.0004857000000000 ]  - [  -0.0009254700000000, -0.0005116800000000, -0.0001079400000000 ]  - [   0.0007275800000000, -0.0004857000000000,  0.0000502500000000 ]  - [  -0.0009254700000000, -0.0001079400000000, -0.0005116800000000 ]  - [   0.0008415800000000,  0.0013460100000000,  0.0013460100000000 ]  - [  -0.0003749500000000,  0.0000582000000000,  0.0000582000000000 ]  - [   0.0008415800000000, -0.0013460100000000, -0.0013460100000000 ]  - [  -0.0003749500000000, -0.0000582000000000, -0.0000582000000000 ]  - [   0.0007275800000000,  0.0004857000000000, -0.0000502500000000 ]  - [  -0.0009254700000000,  0.0001079400000000,  0.0005116800000000 ]  - [   0.0007275800000000, -0.0000502500000000,  0.0004857000000000 ]  - [  -0.0009254700000000,  0.0005116800000000,  0.0001079400000000 ]  - [   0.0230984000000000, -0.0136056300000000, -0.0136056300000000 ]  - [  -0.0013807800000000, -0.0005420100000000, -0.0005420100000000 ]- atom:   33  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0009242300000000, -0.0013402300000000, -0.0005104100000000 ]  - [   0.0007325500000000,  0.0004865400000000,  0.0005411700000000 ]  - [  -0.0003764700000000, -0.0000581900000000,  0.0000581900000000 ]  - [   0.0008488400000000,  0.0001060100000000, -0.0001060100000000 ]  - [  -0.0013821600000000, -0.0000492500000000,  0.0000492500000000 ]  - [   0.0230912800000000, -0.0136078800000000,  0.0136078800000000 ]  - [  -0.0009242300000000,  0.0005104100000000,  0.0013402300000000 ]  - [   0.0007325500000000, -0.0005411700000000, -0.0004865400000000 ]  - [  -0.0013821600000000,  0.0000492500000000, -0.0000492500000000 ]  - [   0.0230912800000000,  0.0136078800000000, -0.0136078800000000 ]  - [  -0.0009242300000000, -0.0005104100000000, -0.0013402300000000 ]  - [   0.0007325500000000,  0.0005411700000000,  0.0004865400000000 ]  - [  -0.0009242300000000,  0.0013402300000000,  0.0005104100000000 ]  - [   0.0007325500000000, -0.0004865400000000, -0.0005411700000000 ]  - [  -0.0003764700000000,  0.0000581900000000, -0.0000581900000000 ]  - 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