# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9253e013-4d48-4584-9b72-01c7e10cc84b/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 BP / F-43m (216) / materials id 1479](https://mdr.nims.go.jp/datasets/bf776d00-af12-494c-95ad-0039ec628bf4)

## 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,     2.260889305000000,     2.260889305000000 ] # a  - [     2.260889305000000,     0.000000000000000,     2.260889305000000 ] # b  - [     2.260889305000000,     2.260889305000000,     0.000000000000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 10.811000  - symbol: P  # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 30.973762  reciprocal_lattice: # without 2pi  - [    -0.221151915263715,     0.221151915263715,     0.221151915263715 ] # a*  - [     0.221151915263715,    -0.221151915263715,     0.221151915263715 ] # b*  - [     0.221151915263715,     0.221151915263715,    -0.221151915263715 ] # c*unit_cell:  lattice:  - [     4.521778610000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.521778610000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.521778610000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: P  # 5    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 7    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 5supercell:  lattice:  - [     9.043557220000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.043557220000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.043557220000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 9    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 10    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 11    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 12    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 13    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 14    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 15    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 16    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 17    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 18    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 19    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 20    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 21    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 22    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 23    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 24    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 25    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 26    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 27    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 28    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 29    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 30    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 31    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: P  # 33    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 34    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 35    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 36    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 37    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 38    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 39    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 40    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 41    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 42    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 43    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 44    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 45    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 46    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 47    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 48    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 49    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 50    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 51    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 52    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 53    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 54    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 55    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 56    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 57    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 58    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 59    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 60    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 61    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 62    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 63    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 64    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 33born_effective_charge:- # 1 (B)  - [ -0.538665290000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -0.538665290000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.538665290000000 ]- # 2 (P)  - [  0.538665290000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.538665290000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.538665290000000 ]dielectric_constant:  - [  9.818093930000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  9.818093930000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  9.818093930000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1971453300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005043300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0006710200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005361500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0006710200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005361500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0038291200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002719900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0058306000000000, -0.0030105400000000, -0.0030105400000000 ]  - [  -0.0002348200000000, -0.0000536800000000, -0.0000536800000000 ]  - [  -0.0057827900000000, -0.0029878700000000,  0.0029878700000000 ]  - [  -0.0002313300000000, -0.0000508900000000,  0.0000508900000000 ]  - [  -0.0057827900000000,  0.0029878700000000, -0.0029878700000000 ]  - [  -0.0002313300000000,  0.0000508900000000, -0.0000508900000000 ]  - [  -0.0058306000000000,  0.0030105400000000,  0.0030105400000000 ]  - [  -0.0002348200000000,  0.0000536800000000,  0.0000536800000000 ]  - [   0.0032211600000000,  0.0030054100000000,  0.0034607200000000 ]  - [   0.0031724700000000,  0.0029931100000000, -0.0034022300000000 ]  - [   0.0002505600000000,  0.0000521600000000, -0.0003317900000000 ]  - [   0.0002510600000000,  0.0000523600000000,  0.0003319100000000 ]  - [   0.0032211600000000, -0.0030054100000000, -0.0034607200000000 ]  - [   0.0031724700000000, -0.0029931100000000,  0.0034022300000000 ]  - [   0.0002505600000000, -0.0000521600000000,  0.0003317900000000 ]  - [   0.0002510600000000, -0.0000523600000000, -0.0003319100000000 ]  - [   0.0032211600000000,  0.0034607200000000,  0.0030054100000000 ]  - [   0.0031724700000000, -0.0034022300000000,  0.0029931100000000 ]  - [   0.0032211600000000, -0.0034607200000000, -0.0030054100000000 ]  - [   0.0031724700000000,  0.0034022300000000, -0.0029931100000000 ]  - [   0.0002505600000000, -0.0003317900000000,  0.0000521600000000 ]  - [   0.0002510600000000,  0.0003319100000000,  0.0000523600000000 ]  - [   0.0002505600000000,  0.0003317900000000, -0.0000521600000000 ]  - [   0.0002510600000000, -0.0003319100000000, -0.0000523600000000 ]  - [   0.0480208700000000,  0.0246422400000000,  0.0246422400000000 ]  - [  -0.0005503300000000,  0.0005787000000000,  0.0005787000000000 ]  - [  -0.0007817100000000,  0.0007701000000000,  0.0001563700000000 ]  - 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[  -0.0002573900000000, -0.0002746200000000,  0.0002746200000000 ]  - [   0.0023981600000000, -0.0005269400000000,  0.0005269400000000 ]  - [  -0.0005482400000000, -0.0005791000000000,  0.0005791000000000 ]  - [   0.0473430600000000, -0.0236619400000000,  0.0236619400000000 ]  - [   0.0004379200000000, -0.0005758700000000,  0.0010873100000000 ]  - [  -0.0007818600000000, -0.0007706700000000,  0.0001587200000000 ]  - [   0.0004379200000000,  0.0005758700000000, -0.0010873100000000 ]  - [  -0.0007818600000000,  0.0007706700000000, -0.0001587200000000 ]  - [  -0.0005482400000000,  0.0005791000000000, -0.0005791000000000 ]  - [   0.0473430600000000,  0.0236619400000000, -0.0236619400000000 ]  - [  -0.0002573900000000,  0.0002746200000000, -0.0002746200000000 ]  - [   0.0023981600000000,  0.0005269400000000, -0.0005269400000000 ]  - [   0.0004379200000000,  0.0010873100000000, -0.0005758700000000 ]  - [  -0.0007818600000000,  0.0001587200000000, -0.0007706700000000 ]- atom:   33  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0473086900000000,  0.0236618800000000,  0.0236618800000000 ]  - [  -0.0005472400000000,  0.0007675700000000,  0.0007675700000000 ]  - [  -0.0007719400000000,  0.0005718900000000,  0.0001582200000000 ]  - [   0.0004432700000000,  0.0005781800000000,  0.0005329700000000 ]  - [  -0.0007719400000000,  0.0001582200000000,  0.0005718900000000 ]  - [   0.0004432700000000,  0.0005329700000000,  0.0005781800000000 ]  - [   0.0024068300000000,  0.0010810700000000,  0.0010810700000000 ]  - [  -0.0002576600000000,  0.0002736100000000,  0.0002736100000000 ]  - [   0.0473086900000000, -0.0236618800000000, -0.0236618800000000 ]  - [  -0.0005472400000000, -0.0007675700000000, -0.0007675700000000 ]  - [  -0.0007719400000000, -0.0005718900000000, -0.0001582200000000 ]  - [   0.0004432700000000, -0.0005781800000000, -0.0005329700000000 ]  - [  -0.0007719400000000, -0.0001582200000000, -0.0005718900000000 ]  - [   0.0004432700000000, -0.0005329700000000, -0.0005781800000000 ]  - [   0.0024068300000000, -0.0010810700000000, -0.0010810700000000 ]  - [  -0.0002576600000000, -0.0002736100000000, -0.0002736100000000 ]  - [   0.0480570800000000, -0.0246426000000000,  0.0246426000000000 ]  - [  -0.0005528700000000, -0.0007732700000000,  0.0007732700000000 ]  - [  -0.0007904700000000, -0.0005861100000000,  0.0001566600000000 ]  - [   0.0004252800000000, -0.0005646600000000,  0.0005274000000000 ]  - [  -0.0007904700000000, -0.0001566600000000,  0.0005861100000000 ]  - [   0.0004252800000000, -0.0005274000000000,  0.0005646600000000 ]  - [   0.0024126200000000, -0.0010835200000000,  0.0010835200000000 ]  - [  -0.0002591200000000, -0.0002761700000000,  0.0002761700000000 ]  - [   0.0480570800000000,  0.0246426000000000, -0.0246426000000000 ]  - [  -0.0005528700000000,  0.0007732700000000, -0.0007732700000000 ]  - [  -0.0007904700000000,  0.0005861100000000, -0.0001566600000000 ]  - [   0.0004252800000000,  0.0005646600000000, -0.0005274000000000 ]  - [  -0.0007904700000000,  0.0001566600000000, -0.0005861100000000 ]  - [   0.0004252800000000,  0.0005274000000000, -0.0005646600000000 ]  - [   0.0024126200000000,  0.0010835200000000, -0.0010835200000000 ]  - [  -0.0002591200000000,  0.0002761700000000, -0.0002761700000000 ]  - [  -0.2246179200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0010028300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003486100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002318300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003486100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002318300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0054287500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0004837600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0071781000000000,  0.0026757900000000,  0.0026757900000000 ]  - [  -0.0000931900000000,  0.0003377000000000,  0.0003377000000000 ]  - [  -0.0071695100000000,  0.0027614900000000, -0.0027614900000000 ]  - [  -0.0000989000000000,  0.0003389600000000, -0.0003389600000000 ]  - [  -0.0071695100000000, -0.0027614900000000,  0.0027614900000000 ]  - 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