# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1789a24b-29a4-4954-b009-d483dd813a08/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 DyPO4 / I4_1/amd (141) / materials id 5767](https://mdr.nims.go.jp/datasets/2ee0b917-734a-44d4-8bbb-48998a9628b1)

## 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:  - [    -3.438054975000000,     3.438054975000000,     3.001198595000000 ] # a  - [     3.438054975000000,    -3.438054975000000,     3.001198595000000 ] # b  - [     3.438054975000000,     3.438054975000000,    -3.001198595000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.088895820000000,  0.413043240000000,  0.324147420000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.163043240000000,  0.338895820000000,  0.824147420000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.514748400000000,  0.338895820000000,  0.175852580000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.088895820000000,  0.764748400000000,  0.675852580000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.586956760000000,  0.911104180000000,  0.675852580000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.661104180000000,  0.836956760000000,  0.175852580000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.661104180000000,  0.485251600000000,  0.824147420000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.235251600000000,  0.911104180000000,  0.324147420000000 ]    mass: 15.999400  - symbol: P  # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 30.973762  - symbol: P  # 10    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 30.973762  - symbol: Dy # 11    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 162.500000  - symbol: Dy # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 162.500000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.145431066005569,     0.166600104649189 ] # a*  - [     0.145431066005569,     0.000000000000000,     0.166600104649189 ] # b*  - [     0.145431066005569,     0.145431066005569,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     6.876109950000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.876109950000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.002397190000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.324147420000000,  0.000000000000000,  0.088895820000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.824147420000000,  0.338895820000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.175852580000000,  0.338895820000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.675852580000000,  0.000000000000000,  0.088895820000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.500000000000000,  0.175852580000000,  0.411104180000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.175852580000000,  0.000000000000000,  0.661104180000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.824147420000000,  0.000000000000000,  0.661104180000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.500000000000000,  0.824147420000000,  0.411104180000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.824147420000000,  0.500000000000000,  0.588895820000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.324147420000000,  0.838895820000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 11    coordinates: [  0.500000000000000,  0.675852580000000,  0.838895820000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 12    coordinates: [  0.175852580000000,  0.500000000000000,  0.588895820000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.675852580000000,  0.911104180000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 14    coordinates: [  0.675852580000000,  0.500000000000000,  0.161104180000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 15    coordinates: [  0.324147420000000,  0.500000000000000,  0.161104180000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.324147420000000,  0.911104180000000 ]    mass: 15.999400    reduced_to: 8  - symbol: P  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 18  - symbol: P  # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 20    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 18  - symbol: Dy # 21    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 162.500000    reduced_to: 21  - symbol: Dy # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 162.500000    reduced_to: 22  - symbol: Dy # 23    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 162.500000    reduced_to: 21  - symbol: Dy # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 162.500000    reduced_to: 22supercell:  lattice:  - [     6.876109950000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.876109950000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.004794380000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.324147420000000,  0.000000000000000,  0.044447910000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.324147420000000,  0.000000000000000,  0.544447910000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.824147420000000,  0.169447910000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.824147420000000,  0.669447910000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.175852580000000,  0.169447910000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.175852580000000,  0.669447910000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.675852580000000,  0.000000000000000,  0.044447910000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.675852580000000,  0.000000000000000,  0.544447910000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.500000000000000,  0.175852580000000,  0.205552090000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.175852580000000,  0.705552090000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.175852580000000,  0.000000000000000,  0.330552090000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.175852580000000,  0.000000000000000,  0.830552090000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.824147420000000,  0.000000000000000,  0.330552090000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.824147420000000,  0.000000000000000,  0.830552090000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.500000000000000,  0.824147420000000,  0.205552090000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.500000000000000,  0.824147420000000,  0.705552090000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.824147420000000,  0.500000000000000,  0.294447910000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.824147420000000,  0.500000000000000,  0.794447910000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 19    coordinates: [  0.500000000000000,  0.324147420000000,  0.419447910000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.324147420000000,  0.919447910000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 21    coordinates: [  0.500000000000000,  0.675852580000000,  0.419447910000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.500000000000000,  0.675852580000000,  0.919447910000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 23    coordinates: [  0.175852580000000,  0.500000000000000,  0.294447910000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.175852580000000,  0.500000000000000,  0.794447910000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.675852580000000,  0.455552090000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 26    coordinates: [  0.000000000000000,  0.675852580000000,  0.955552090000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 27    coordinates: [  0.675852580000000,  0.500000000000000,  0.080552090000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 28    coordinates: [  0.675852580000000,  0.500000000000000,  0.580552090000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 29    coordinates: [  0.324147420000000,  0.500000000000000,  0.080552090000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 30    coordinates: [  0.324147420000000,  0.500000000000000,  0.580552090000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.324147420000000,  0.455552090000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 32    coordinates: [  0.000000000000000,  0.324147420000000,  0.955552090000000 ]    mass: 15.999400    reduced_to: 15  - symbol: P  # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 34    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 35  - symbol: P  # 36    coordinates: [  0.500000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 35  - symbol: P  # 37    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 38    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 35  - symbol: P  # 40    coordinates: [  0.000000000000000,  0.500000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 35  - symbol: Dy # 41    coordinates: [  0.000000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 162.500000    reduced_to: 41  - symbol: Dy # 42    coordinates: [  0.000000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 162.500000    reduced_to: 41  - symbol: Dy # 43    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 162.500000    reduced_to: 43  - symbol: Dy # 44    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 162.500000    reduced_to: 43  - symbol: Dy # 45    coordinates: [  0.500000000000000,  0.000000000000000,  0.375000000000000 ]    mass: 162.500000    reduced_to: 41  - symbol: Dy # 46    coordinates: [  0.500000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 162.500000    reduced_to: 41  - symbol: Dy # 47    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 162.500000    reduced_to: 43  - symbol: Dy # 48    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 162.500000    reduced_to: 43born_effective_charge:- # 1 (O)  - [ -2.583496040000000,  0.000000000000000, -0.533506460000000 ]  - [ -0.000000000000000, -1.020039090000000, -0.000000000000000 ]  - [ -0.480977920000000,  0.000000000000000, -2.149718480000000 ]- # 2 (O)  - [ -1.020039090000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -2.583496040000000, -0.533506460000000 ]  - [ -0.000000000000000, -0.480977920000000, -2.149718480000000 ]- # 3 (O)  - [ -1.020039090000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -2.583496040000000,  0.533506460000000 ]  - [  0.000000000000000,  0.480977920000000, -2.149718480000000 ]- # 4 (O)  - [ -2.583496040000000,  0.000000000000000,  0.533506460000000 ]  - [ -0.000000000000000, -1.020039090000000,  0.000000000000000 ]  - [  0.480977920000000, -0.000000000000000, -2.149718480000000 ]- # 5 (O)  - [ -1.020039090000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -2.583496040000000, -0.533506460000000 ]  - [  0.000000000000000, -0.480977920000000, -2.149718480000000 ]- # 6 (O)  - [ -2.583496040000000, -0.000000000000000, -0.533506460000000 ]  - [  0.000000000000000, -1.020039090000000,  0.000000000000000 ]  - [ -0.480977920000000, -0.000000000000000, -2.149718480000000 ]- # 7 (O)  - [ -2.583496040000000, -0.000000000000000,  0.533506460000000 ]  - [  0.000000000000000, -1.020039090000000, -0.000000000000000 ]  - [  0.480977920000000,  0.000000000000000, -2.149718480000000 ]- # 8 (O)  - [ -1.020039090000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.583496040000000,  0.533506460000000 ]  - [ -0.000000000000000,  0.480977920000000, -2.149718480000000 ]- # 9 (P)  - [  3.346028280000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.346028280000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  4.407583980000000 ]- # 10 (P)  - [  3.346028280000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  3.346028280000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  4.407583980000000 ]- # 11 (Dy)  - [  3.861041990000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.861041990000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  4.191289950000000 ]- # 12 (Dy)  - [  3.861041990000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.861041990000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  4.191289950000000 ]dielectric_constant:  - [  3.220903610000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.220903610000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.618681110000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.3384029300000000,  0.0000000000000000, -0.1520206000000000 ]  - [  -0.0008552500000000,  0.0000000000000000,  0.0006850400000000 ]  - [   0.0075457800000000,  0.0023560700000000, -0.0073829200000000 ]  - [   0.0006548700000000,  0.0010259200000000,  0.0019303300000000 ]  - [   0.0075457800000000, -0.0023560700000000, -0.0073829200000000 ]  - [   0.0006548700000000, -0.0010259200000000,  0.0019303300000000 ]  - [   0.0779284300000000,  0.0000000000000000, -0.0042909300000000 ]  - [   0.0008176800000000,  0.0000000000000000,  0.0006687600000000 ]  - [   0.0017740400000000,  0.0051398900000000,  0.0143082100000000 ]  - [  -0.0002332900000000,  0.0007256200000000, -0.0010182700000000 ]  - [  -0.0023706500000000,  0.0000000000000000, -0.0018564600000000 ]  - [   0.0017140800000000,  0.0000000000000000,  0.0091416400000000 ]  - [   0.0034420700000000,  0.0000000000000000, -0.0022530500000000 ]  - [   0.0046416100000000,  0.0000000000000000,  0.0037697400000000 ]  - [   0.0017740400000000, -0.0051398900000000,  0.0143082100000000 ]  - [  -0.0002332900000000, -0.0007256200000000, -0.0010182700000000 ]  - [   0.0017014600000000,  0.0000000000000000, -0.0004067600000000 ]  - [   0.0016956600000000,  0.0000000000000000,  0.0020765300000000 ]  - [  -0.0000384300000000,  0.0010322600000000,  0.0018170100000000 ]  - [  -0.0009934700000000,  0.0023637200000000, -0.0017540900000000 ]  - [  -0.0000384300000000, -0.0010322600000000,  0.0018170100000000 ]  - [  -0.0009934700000000, -0.0023637200000000, -0.0017540900000000 ]  - [  -0.0013641600000000,  0.0000000000000000, -0.0004588800000000 ]  - [  -0.0013609000000000,  0.0000000000000000,  0.0016579100000000 ]  - [   0.0000321900000000,  0.0001579400000000,  0.0004795000000000 ]  - [   0.0019602900000000,  0.0039445800000000,  0.0020256000000000 ]  - [   0.0011088400000000,  0.0000000000000000, -0.0008352300000000 ]  - [   0.0009899700000000,  0.0000000000000000,  0.0011451600000000 ]  - [  -0.0029981500000000,  0.0000000000000000, -0.0006341400000000 ]  - [  -0.0009862700000000,  0.0000000000000000,  0.0011531100000000 ]  - [   0.0000321900000000, -0.0001579400000000,  0.0004795000000000 ]  - [   0.0019602900000000, -0.0039445800000000,  0.0020256000000000 ]  - [  -0.0028847300000000,  0.0000000000000000,  0.0105226900000000 ]  - [  -0.0036985200000000,  0.0000000000000000, -0.0045223800000000 ]  - [   0.2103423400000000,  0.0000000000000000,  0.1243699000000000 ]  - [   0.0000971200000000,  0.0000000000000000, -0.0003492400000000 ]  - [   0.0030492800000000,  0.0000000000000000, -0.0010187900000000 ]  - [  -0.0000443100000000,  0.0000000000000000, -0.0026938900000000 ]  - [  -0.0001811000000000,  0.0000000000000000, -0.0003075800000000 ]  - [  -0.0001511300000000,  0.0000000000000000, -0.0058991900000000 ]  - [  -0.0023972700000000,  0.0000000000000000,  0.0031616100000000 ]  - [  -0.0000014900000000,  0.0000000000000000, -0.0019150700000000 ]  - [   0.0009012600000000,  0.0000000000000000, -0.0004951100000000 ]  - [   0.0001643700000000,  0.0000000000000000,  0.0002367500000000 ]  - [   0.0006914500000000,  0.0000000000000000, -0.0068920700000000 ]  - [   0.0214489600000000,  0.0000000000000000, -0.0003242300000000 ]  - [   0.0056394600000000,  0.0000000000000000,  0.0088820800000000 ]  - [  -0.0000811000000000,  0.0000000000000000, -0.0011080400000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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