# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d284a9e2-8e24-4373-b851-698ca96d09a6/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 YPO4 / I4_1/amd (141) / materials id 5132](https://mdr.nims.go.jp/datasets/ed3118a1-67b6-47b9-b7e9-6d9e0ffa9848)

## 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: "I4_1/amd"  number: 141  Hall_symbol: "I 4bw 2bw -1bw"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    -3.441085600000000,     3.441085600000000,     3.003118810000000 ] # a  - [     3.441085600000000,    -3.441085600000000,     3.003118810000000 ] # b  - [     3.441085600000000,     3.441085600000000,    -3.003118810000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.161050200000000,  0.336727460000000,  0.175677260000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.735372940000000,  0.411050200000000,  0.324322740000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.086727460000000,  0.411050200000000,  0.675677260000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.161050200000000,  0.985372940000000,  0.824322740000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.014627060000000,  0.838949800000000,  0.175677260000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.588949800000000,  0.913272540000000,  0.324322740000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.588949800000000,  0.264627060000000,  0.675677260000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.663272540000000,  0.838949800000000,  0.824322740000000 ]    mass: 15.999400  - symbol: P  # 9    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 30.973762  - symbol: P  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 30.973762  - symbol: Y  # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 88.905850  - symbol: Y  # 12    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 88.905850  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.145302982291402,     0.166493579386558 ] # a*  - [     0.145302982291402,     0.000000000000000,     0.166493579386558 ] # b*  - [     0.145302982291402,     0.145302982291402,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     6.882171200000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.882171200000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.006237620000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.675677260000000,  0.500000000000000,  0.661050200000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.324322740000000,  0.411050200000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.500000000000000,  0.175677260000000,  0.911050200000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.324322740000000,  0.500000000000000,  0.661050200000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.500000000000000,  0.675677260000000,  0.338949800000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.824322740000000,  0.500000000000000,  0.088949800000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.175677260000000,  0.500000000000000,  0.088949800000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.000000000000000,  0.824322740000000,  0.838949800000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.175677260000000,  0.000000000000000,  0.161050200000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.824322740000000,  0.911050200000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.675677260000000,  0.411050200000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 12    coordinates: [  0.824322740000000,  0.000000000000000,  0.161050200000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.175677260000000,  0.838949800000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 14    coordinates: [  0.324322740000000,  0.000000000000000,  0.588949800000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 15    coordinates: [  0.675677260000000,  0.000000000000000,  0.588949800000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 16    coordinates: [  0.500000000000000,  0.324322740000000,  0.338949800000000 ]    mass: 15.999400    reduced_to: 8  - symbol: P  # 17    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 18  - symbol: P  # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 18  - symbol: Y  # 21    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 21  - symbol: Y  # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 22  - symbol: Y  # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 21  - symbol: Y  # 24    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 22supercell:  lattice:  - [     6.882171200000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.882171200000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.012475240000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.675677260000000,  0.500000000000000,  0.330525100000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.675677260000000,  0.500000000000000,  0.830525100000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.324322740000000,  0.205525100000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.324322740000000,  0.705525100000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.500000000000000,  0.175677260000000,  0.455525100000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.500000000000000,  0.175677260000000,  0.955525100000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.324322740000000,  0.500000000000000,  0.330525100000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.324322740000000,  0.500000000000000,  0.830525100000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.500000000000000,  0.675677260000000,  0.169474900000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.675677260000000,  0.669474900000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.824322740000000,  0.500000000000000,  0.044474900000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.824322740000000,  0.500000000000000,  0.544474900000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.175677260000000,  0.500000000000000,  0.044474900000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.175677260000000,  0.500000000000000,  0.544474900000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.000000000000000,  0.824322740000000,  0.419474900000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.824322740000000,  0.919474900000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.175677260000000,  0.000000000000000,  0.080525100000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.175677260000000,  0.000000000000000,  0.580525100000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 19    coordinates: [  0.500000000000000,  0.824322740000000,  0.455525100000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.824322740000000,  0.955525100000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 21    coordinates: [  0.000000000000000,  0.675677260000000,  0.205525100000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.675677260000000,  0.705525100000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 23    coordinates: [  0.824322740000000,  0.000000000000000,  0.080525100000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.824322740000000,  0.000000000000000,  0.580525100000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.175677260000000,  0.419474900000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 26    coordinates: [  0.000000000000000,  0.175677260000000,  0.919474900000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 27    coordinates: [  0.324322740000000,  0.000000000000000,  0.294474900000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 28    coordinates: [  0.324322740000000,  0.000000000000000,  0.794474900000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 29    coordinates: [  0.675677260000000,  0.000000000000000,  0.294474900000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 30    coordinates: [  0.675677260000000,  0.000000000000000,  0.794474900000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 31    coordinates: [  0.500000000000000,  0.324322740000000,  0.169474900000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 32    coordinates: [  0.500000000000000,  0.324322740000000,  0.669474900000000 ]    mass: 15.999400    reduced_to: 15  - symbol: P  # 33    coordinates: [  0.000000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 35    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 35  - symbol: P  # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 35  - symbol: P  # 37    coordinates: [  0.500000000000000,  0.000000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 35  - symbol: P  # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 35  - symbol: Y  # 41    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 41  - symbol: Y  # 42    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 41  - symbol: Y  # 43    coordinates: [  0.000000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 88.905850    reduced_to: 43  - symbol: Y  # 44    coordinates: [  0.000000000000000,  0.500000000000000,  0.875000000000000 ]    mass: 88.905850    reduced_to: 43  - symbol: Y  # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 41  - symbol: Y  # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 41  - symbol: Y  # 47    coordinates: [  0.500000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 88.905850    reduced_to: 43  - symbol: Y  # 48    coordinates: [  0.500000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 88.905850    reduced_to: 43born_effective_charge:- # 1 (O)  - [ -2.559788360000000, -0.000000000000000, -0.539800040000000 ]  - [  0.000000000000000, -1.023778440000000,  0.000000000000000 ]  - [ -0.483911540000000, -0.000000000000000, -2.141904200000000 ]- # 2 (O)  - [ -1.023778440000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.559788360000000,  0.539800040000000 ]  - [ -0.000000000000000,  0.483911540000000, -2.141904200000000 ]- # 3 (O)  - [ -1.023778440000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -2.559788360000000, -0.539800040000000 ]  - [  0.000000000000000, -0.483911540000000, -2.141904200000000 ]- # 4 (O)  - [ -2.559788360000000, -0.000000000000000,  0.539800040000000 ]  - [  0.000000000000000, -1.023778440000000, -0.000000000000000 ]  - [  0.483911540000000,  0.000000000000000, -2.141904200000000 ]- # 5 (O)  - [ -1.023778440000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -2.559788360000000,  0.539800040000000 ]  - [  0.000000000000000,  0.483911540000000, -2.141904200000000 ]- # 6 (O)  - [ -2.559788360000000,  0.000000000000000, -0.539800040000000 ]  - [ -0.000000000000000, -1.023778440000000, -0.000000000000000 ]  - [ -0.483911540000000,  0.000000000000000, -2.141904200000000 ]- # 7 (O)  - [ -2.559788360000000,  0.000000000000000,  0.539800040000000 ]  - [ -0.000000000000000, -1.023778440000000,  0.000000000000000 ]  - [  0.483911540000000, -0.000000000000000, -2.141904200000000 ]- # 8 (O)  - [ -1.023778440000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -2.559788360000000, -0.539800040000000 ]  - [ -0.000000000000000, -0.483911540000000, -2.141904200000000 ]- # 9 (P)  - [  3.341520560000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  3.341520560000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  4.395267980000000 ]- # 10 (P)  - [  3.341520560000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  3.341520560000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.395267980000000 ]- # 11 (Y)  - [  3.825613030000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  3.825613030000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  4.172348810000000 ]- # 12 (Y)  - [  3.825613030000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  3.825613030000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.172348810000000 ]dielectric_constant:  - [  3.212314630000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.212314630000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.620571580000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.3272038300000000,  0.0000000000000000, -0.1435364300000000 ]  - [  -0.0008362200000000,  0.0000000000000000,  0.0007673400000000 ]  - [   0.0076115300000000, -0.0024394700000000, -0.0074819600000000 ]  - [   0.0007304100000000, -0.0010149600000000,  0.0020034900000000 ]  - [  -0.0009763700000000,  0.0024310500000000, -0.0017236500000000 ]  - [  -0.0000421400000000,  0.0010092100000000,  0.0019356300000000 ]  - [   0.0757994900000000,  0.0000000000000000, -0.0037634800000000 ]  - [   0.0007758500000000,  0.0000000000000000,  0.0007723800000000 ]  - [   0.0018467700000000, -0.0052556100000000,  0.0144101300000000 ]  - [  -0.0002386100000000, -0.0006068500000000, -0.0009436900000000 ]  - [  -0.0024190600000000,  0.0000000000000000, -0.0019951200000000 ]  - [   0.0018814600000000,  0.0000000000000000,  0.0094088600000000 ]  - [   0.0035188200000000,  0.0000000000000000, -0.0024014700000000 ]  - [   0.0048155800000000,  0.0000000000000000,  0.0030314400000000 ]  - [   0.0020363800000000,  0.0039935900000000,  0.0020010800000000 ]  - [   0.0000338500000000,  0.0001726800000000,  0.0003983900000000 ]  - [   0.0017311700000000,  0.0000000000000000, -0.0003046200000000 ]  - [   0.0017315600000000,  0.0000000000000000,  0.0021852700000000 ]  - [  -0.0009763700000000, -0.0024310500000000, -0.0017236500000000 ]  - [  -0.0000421400000000, -0.0010092100000000,  0.0019356300000000 ]  - [   0.0076115300000000,  0.0024394700000000, -0.0074819600000000 ]  - [   0.0007304100000000,  0.0010149600000000,  0.0020034900000000 ]  - [  -0.0013696000000000,  0.0000000000000000, -0.0003778800000000 ]  - [  -0.0013824800000000,  0.0000000000000000,  0.0017532700000000 ]  - [   0.0020363800000000, -0.0039935900000000,  0.0020010800000000 ]  - [   0.0000338500000000, -0.0001726800000000,  0.0003983900000000 ]  - [   0.0011629500000000,  0.0000000000000000, -0.0009127300000000 ]  - [   0.0009940200000000,  0.0000000000000000,  0.0010843500000000 ]  - [  -0.0030848000000000,  0.0000000000000000, -0.0006971100000000 ]  - [  -0.0009907800000000,  0.0000000000000000,  0.0010964200000000 ]  - [   0.0018467700000000,  0.0052556100000000,  0.0144101300000000 ]  - [  -0.0002386100000000,  0.0006068500000000, -0.0009436900000000 ]  - [  -0.0028879300000000,  0.0000000000000000,  0.0107679300000000 ]  - [  -0.0042158700000000,  0.0000000000000000, -0.0044814200000000 ]  - [   0.2011406900000000,  0.0000000000000000,  0.1146276900000000 ]  - [   0.0001247400000000,  0.0000000000000000, -0.0004659700000000 ]  - [   0.0030287300000000,  0.0000000000000000, -0.0011233600000000 ]  - [  -0.0000405800000000,  0.0000000000000000, -0.0027473700000000 ]  - [  -0.0001919800000000,  0.0000000000000000, -0.0003293600000000 ]  - [  -0.0001454500000000,  0.0000000000000000, -0.0060107700000000 ]  - [   0.0006985300000000,  0.0000000000000000, -0.0069810700000000 ]  - [   0.0208193600000000,  0.0000000000000000,  0.0007817100000000 ]  - [   0.0059128500000000,  0.0000000000000000,  0.0087275300000000 ]  - [  -0.0000783400000000,  0.0000000000000000, -0.0011206600000000 ]  - [  -0.0023748600000000,  0.0000000000000000,  0.0031495200000000 ]  - [  -0.0000035200000000,  0.0000000000000000, -0.0018990100000000 ]  - [   0.0009042500000000,  0.0000000000000000, -0.0005708400000000 ]  - [   0.0001815900000000,  0.0000000000000000,  0.0003661100000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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