# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/992b6009-9f33-4ed3-a600-99760b6d38b2/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 HoPO4 / I4_1/amd (141) / materials id 4104](https://mdr.nims.go.jp/datasets/0347e014-b212-4836-a7f2-3402dc54f2a2)

## 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:  - [    -3.423989720000000,     3.423989720000000,     2.990552965000000 ] # a  - [     3.423989720000000,    -3.423989720000000,     2.990552965000000 ] # b  - [     3.423989720000000,     3.423989720000000,    -2.990552965000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.588093760000000,  0.264442070000000,  0.676348310000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.014442070000000,  0.838093760000000,  0.176348310000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.661745450000000,  0.838093760000000,  0.823651690000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.588093760000000,  0.911745450000000,  0.323651690000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.735557930000000,  0.411906240000000,  0.323651690000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.161906240000000,  0.985557930000000,  0.823651690000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.161906240000000,  0.338254550000000,  0.176348310000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.088254550000000,  0.411906240000000,  0.676348310000000 ]    mass: 15.999400  - symbol: P  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 30.973762  - symbol: P  # 10    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 30.973762  - symbol: Ho # 11    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 164.930320  - symbol: Ho # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 164.930320  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.146028475809793,     0.167193159877708 ] # a*  - [     0.146028475809793,     0.000000000000000,     0.167193159877708 ] # b*  - [     0.146028475809793,     0.146028475809793,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     6.847979440000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.847979440000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.981105930000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.176348310000000,  0.500000000000000,  0.088093760000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.676348310000000,  0.338093760000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.823651690000000,  0.838093760000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.823651690000000,  0.500000000000000,  0.088093760000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.323651690000000,  0.411906240000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.323651690000000,  0.500000000000000,  0.661906240000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.676348310000000,  0.500000000000000,  0.661906240000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.500000000000000,  0.176348310000000,  0.911906240000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.676348310000000,  0.000000000000000,  0.588093760000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.176348310000000,  0.838093760000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 11    coordinates: [  0.500000000000000,  0.323651690000000,  0.338093760000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 12    coordinates: [  0.323651690000000,  0.000000000000000,  0.588093760000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.500000000000000,  0.823651690000000,  0.911906240000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 14    coordinates: [  0.823651690000000,  0.000000000000000,  0.161906240000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 15    coordinates: [  0.176348310000000,  0.000000000000000,  0.161906240000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.676348310000000,  0.411906240000000 ]    mass: 15.999400    reduced_to: 8  - symbol: P  # 17    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 18  - symbol: P  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 18  - symbol: Ho # 21    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 164.930320    reduced_to: 21  - symbol: Ho # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 22  - symbol: Ho # 23    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 164.930320    reduced_to: 21  - symbol: Ho # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 22supercell:  lattice:  - [     6.847979440000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.847979440000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.962211860000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.176348310000000,  0.500000000000000,  0.044046880000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.176348310000000,  0.500000000000000,  0.544046880000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.500000000000000,  0.676348310000000,  0.169046880000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.676348310000000,  0.669046880000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.823651690000000,  0.419046880000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.823651690000000,  0.919046880000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.823651690000000,  0.500000000000000,  0.044046880000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.823651690000000,  0.500000000000000,  0.544046880000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.323651690000000,  0.205953120000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.323651690000000,  0.705953120000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.323651690000000,  0.500000000000000,  0.330953120000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.323651690000000,  0.500000000000000,  0.830953120000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.676348310000000,  0.500000000000000,  0.330953120000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.676348310000000,  0.500000000000000,  0.830953120000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.500000000000000,  0.176348310000000,  0.455953120000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.500000000000000,  0.176348310000000,  0.955953120000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.676348310000000,  0.000000000000000,  0.294046880000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.676348310000000,  0.000000000000000,  0.794046880000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.176348310000000,  0.419046880000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.000000000000000,  0.176348310000000,  0.919046880000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 21    coordinates: [  0.500000000000000,  0.323651690000000,  0.169046880000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.500000000000000,  0.323651690000000,  0.669046880000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 23    coordinates: [  0.323651690000000,  0.000000000000000,  0.294046880000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.323651690000000,  0.000000000000000,  0.794046880000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 25    coordinates: [  0.500000000000000,  0.823651690000000,  0.455953120000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 26    coordinates: [  0.500000000000000,  0.823651690000000,  0.955953120000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 27    coordinates: [  0.823651690000000,  0.000000000000000,  0.080953120000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 28    coordinates: [  0.823651690000000,  0.000000000000000,  0.580953120000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 29    coordinates: [  0.176348310000000,  0.000000000000000,  0.080953120000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 30    coordinates: [  0.176348310000000,  0.000000000000000,  0.580953120000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.676348310000000,  0.205953120000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 32    coordinates: [  0.000000000000000,  0.676348310000000,  0.705953120000000 ]    mass: 15.999400    reduced_to: 15  - symbol: P  # 33    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 34    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 35  - symbol: P  # 36    coordinates: [  0.000000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 35  - symbol: P  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 39    coordinates: [  0.500000000000000,  0.000000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 35  - symbol: P  # 40    coordinates: [  0.500000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 35  - symbol: Ho # 41    coordinates: [  0.000000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 164.930320    reduced_to: 41  - symbol: Ho # 42    coordinates: [  0.000000000000000,  0.500000000000000,  0.875000000000000 ]    mass: 164.930320    reduced_to: 41  - symbol: Ho # 43    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 43  - symbol: Ho # 44    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 43  - symbol: Ho # 45    coordinates: [  0.500000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 164.930320    reduced_to: 41  - symbol: Ho # 46    coordinates: [  0.500000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 164.930320    reduced_to: 41  - symbol: Ho # 47    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 164.930320    reduced_to: 43  - symbol: Ho # 48    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 164.930320    reduced_to: 43born_effective_charge:- # 1 (O)  - [ -2.573704470000000, -0.000000000000000,  0.532123380000000 ]  - [  0.000000000000000, -1.022715710000000, -0.000000000000000 ]  - [  0.474810470000000, -0.000000000000000, -2.139036280000000 ]- # 2 (O)  - [ -1.022715710000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.573704470000000,  0.532123380000000 ]  - [  0.000000000000000,  0.474810470000000, -2.139036280000000 ]- # 3 (O)  - [ -1.022715710000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -2.573704470000000, -0.532123380000000 ]  - [  0.000000000000000, -0.474810470000000, -2.139036280000000 ]- # 4 (O)  - [ -2.573704470000000, -0.000000000000000, -0.532123380000000 ]  - [  0.000000000000000, -1.022715710000000,  0.000000000000000 ]  - [ -0.474810470000000, -0.000000000000000, -2.139036280000000 ]- # 5 (O)  - [ -1.022715710000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -2.573704470000000,  0.532123380000000 ]  - [  0.000000000000000,  0.474810470000000, -2.139036280000000 ]- # 6 (O)  - [ -2.573704470000000,  0.000000000000000,  0.532123380000000 ]  - [ -0.000000000000000, -1.022715710000000,  0.000000000000000 ]  - [  0.474810470000000, -0.000000000000000, -2.139036280000000 ]- # 7 (O)  - [ -2.573704470000000, -0.000000000000000, -0.532123380000000 ]  - [ -0.000000000000000, -1.022715710000000, -0.000000000000000 ]  - [ -0.474810470000000, -0.000000000000000, -2.139036280000000 ]- # 8 (O)  - [ -1.022715710000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -2.573704470000000, -0.532123380000000 ]  - [  0.000000000000000, -0.474810470000000, -2.139036280000000 ]- # 9 (P)  - [  3.344611230000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  3.344611230000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  4.385079440000000 ]- # 10 (P)  - [  3.344611230000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  3.344611230000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.385079440000000 ]- # 11 (Ho)  - [  3.848229130000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  3.848229130000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  4.171065680000000 ]- # 12 (Ho)  - [  3.848229130000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.848229130000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.171065680000000 ]dielectric_constant:  - [  3.216348700000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.216348700000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.607480370000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.3319870300000000,  0.0000000000000000,  0.1442930500000000 ]  - [  -0.0008082100000000,  0.0000000000000000, -0.0008970800000000 ]  - [   0.0078011100000000,  0.0025940500000000,  0.0074295500000000 ]  - [   0.0006836000000000,  0.0011257800000000, -0.0021983300000000 ]  - [  -0.0000378700000000, -0.0011147900000000, -0.0020893300000000 ]  - [  -0.0009261100000000, -0.0025838400000000,  0.0016393300000000 ]  - [   0.0769678900000000,  0.0000000000000000,  0.0041362000000000 ]  - [   0.0007521700000000,  0.0000000000000000, -0.0008912800000000 ]  - [   0.0018581400000000,  0.0050101800000000, -0.0140527000000000 ]  - [  -0.0002390100000000,  0.0006350700000000,  0.0012564400000000 ]  - [  -0.0024735000000000,  0.0000000000000000,  0.0020731600000000 ]  - [   0.0017651600000000,  0.0000000000000000, -0.0094083300000000 ]  - [   0.0035878400000000,  0.0000000000000000,  0.0025325000000000 ]  - [   0.0049254600000000,  0.0000000000000000, -0.0035878600000000 ]  - [   0.0000314800000000, -0.0000966800000000, -0.0002668600000000 ]  - [   0.0020302600000000, -0.0040013800000000, -0.0018563100000000 ]  - [   0.0018199900000000,  0.0000000000000000,  0.0001821800000000 ]  - [   0.0018286000000000,  0.0000000000000000, -0.0023498400000000 ]  - [  -0.0000378700000000,  0.0011147900000000, -0.0020893300000000 ]  - [  -0.0009261100000000,  0.0025838400000000,  0.0016393300000000 ]  - [   0.0078011100000000, -0.0025940500000000,  0.0074295500000000 ]  - [   0.0006836000000000, -0.0011257800000000, -0.0021983300000000 ]  - [  -0.0014971000000000,  0.0000000000000000,  0.0002121600000000 ]  - [  -0.0014646000000000,  0.0000000000000000, -0.0019008300000000 ]  - [   0.0000314800000000,  0.0000966800000000, -0.0002668600000000 ]  - [   0.0020302600000000,  0.0040013800000000, -0.0018563100000000 ]  - [   0.0011285100000000,  0.0000000000000000,  0.0010363700000000 ]  - [   0.0009357100000000,  0.0000000000000000, -0.0009289100000000 ]  - [  -0.0029853800000000,  0.0000000000000000,  0.0008300000000000 ]  - [  -0.0009467900000000,  0.0000000000000000, -0.0009553100000000 ]  - [   0.0018581400000000, -0.0050101800000000, -0.0140527000000000 ]  - [  -0.0002390100000000, -0.0006350700000000,  0.0012564400000000 ]  - [  -0.0028428800000000,  0.0000000000000000, -0.0107148800000000 ]  - [  -0.0038087300000000,  0.0000000000000000,  0.0045873300000000 ]  - [   0.2015018700000000,  0.0000000000000000, -0.1156002700000000 ]  - [   0.0001037100000000,  0.0000000000000000,  0.0003456300000000 ]  - [   0.0030238300000000,  0.0000000000000000,  0.0011271600000000 ]  - [  -0.0000491100000000,  0.0000000000000000,  0.0027143000000000 ]  - [  -0.0001744200000000,  0.0000000000000000,  0.0002993800000000 ]  - [  -0.0001344500000000,  0.0000000000000000,  0.0060595100000000 ]  - [   0.0006836100000000,  0.0000000000000000,  0.0069801600000000 ]  - [   0.0212137800000000,  0.0000000000000000, -0.0005035500000000 ]  - [   0.0078876900000000,  0.0000000000000000, -0.0094824000000000 ]  - [  -0.0000715200000000,  0.0000000000000000,  0.0011312500000000 ]  - [  -0.0023547300000000,  0.0000000000000000, -0.0031948100000000 ]  - [   0.0000065200000000,  0.0000000000000000,  0.0019375800000000 ]  - [   0.0008984600000000,  0.0000000000000000,  0.0005460000000000 ]  - [   0.0001644400000000,  0.0000000000000000, -0.0003321200000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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