# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ee6303c3-7501-42f0-af6c-5741b03829f0/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 DyAsO4 / I4_1/amd (141) / materials id 5632](https://mdr.nims.go.jp/datasets/65cc64eb-d429-4c0d-9967-3c28735c16ab)

## 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:  - [    -3.520333335000000,     3.520333335000000,     3.135068425000000 ] # a  - [     3.520333335000000,    -3.520333335000000,     3.135068425000000 ] # b  - [     3.520333335000000,     3.520333335000000,    -3.135068425000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.744477870000000,  0.426513970000000,  0.317963900000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.176513970000000,  0.994477870000000,  0.817963900000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.176513970000000,  0.358550070000000,  0.182036100000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.108550070000000,  0.426513970000000,  0.682036100000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.573486030000000,  0.255522130000000,  0.682036100000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.005522130000000,  0.823486030000000,  0.182036100000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.641449930000000,  0.823486030000000,  0.817963900000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.573486030000000,  0.891449930000000,  0.317963900000000 ]    mass: 15.999400  - symbol: As # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 74.921600  - symbol: As # 10    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 74.921600  - symbol: Dy # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 162.500000  - symbol: Dy # 12    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 162.500000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.142032004477780,     0.159486152204158 ] # a*  - [     0.142032004477780,     0.000000000000000,     0.159486152204158 ] # b*  - [     0.142032004477780,     0.142032004477780,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     7.040666670000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.040666670000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.270136850000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.817963900000000,  0.926513970000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.317963900000000,  0.500000000000000,  0.676513970000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.182036100000000,  0.000000000000000,  0.176513970000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.682036100000000,  0.426513970000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.682036100000000,  0.000000000000000,  0.573486030000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.500000000000000,  0.682036100000000,  0.323486030000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.817963900000000,  0.823486030000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.817963900000000,  0.500000000000000,  0.073486030000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.317963900000000,  0.426513970000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.817963900000000,  0.000000000000000,  0.176513970000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 11    coordinates: [  0.682036100000000,  0.500000000000000,  0.676513970000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 12    coordinates: [  0.500000000000000,  0.182036100000000,  0.926513970000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.182036100000000,  0.500000000000000,  0.073486030000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 14    coordinates: [  0.000000000000000,  0.182036100000000,  0.823486030000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 15    coordinates: [  0.500000000000000,  0.317963900000000,  0.323486030000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 16    coordinates: [  0.317963900000000,  0.000000000000000,  0.573486030000000 ]    mass: 15.999400    reduced_to: 8  - symbol: As # 17    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 17  - symbol: As # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 18  - symbol: As # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 17  - symbol: As # 20    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 18  - symbol: Dy # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 162.500000    reduced_to: 21  - symbol: Dy # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 162.500000    reduced_to: 22  - symbol: Dy # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 162.500000    reduced_to: 21  - symbol: Dy # 24    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 162.500000    reduced_to: 22supercell:  lattice:  - [     7.040666670000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.040666670000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.540273700000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.817963900000000,  0.463256985000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.817963900000000,  0.963256985000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.317963900000000,  0.500000000000000,  0.338256985000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.317963900000000,  0.500000000000000,  0.838256985000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.182036100000000,  0.000000000000000,  0.088256985000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.182036100000000,  0.000000000000000,  0.588256985000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.682036100000000,  0.213256985000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.000000000000000,  0.682036100000000,  0.713256985000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.682036100000000,  0.000000000000000,  0.286743015000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.682036100000000,  0.000000000000000,  0.786743015000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.500000000000000,  0.682036100000000,  0.161743015000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.500000000000000,  0.682036100000000,  0.661743015000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.817963900000000,  0.411743015000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.000000000000000,  0.817963900000000,  0.911743015000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.817963900000000,  0.500000000000000,  0.036743015000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.817963900000000,  0.500000000000000,  0.536743015000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.317963900000000,  0.213256985000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.317963900000000,  0.713256985000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 19    coordinates: [  0.817963900000000,  0.000000000000000,  0.088256985000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.817963900000000,  0.000000000000000,  0.588256985000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 21    coordinates: [  0.682036100000000,  0.500000000000000,  0.338256985000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.682036100000000,  0.500000000000000,  0.838256985000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 23    coordinates: [  0.500000000000000,  0.182036100000000,  0.463256985000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.500000000000000,  0.182036100000000,  0.963256985000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 25    coordinates: [  0.182036100000000,  0.500000000000000,  0.036743015000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 26    coordinates: [  0.182036100000000,  0.500000000000000,  0.536743015000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.182036100000000,  0.411743015000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 28    coordinates: [  0.000000000000000,  0.182036100000000,  0.911743015000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 29    coordinates: [  0.500000000000000,  0.317963900000000,  0.161743015000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 30    coordinates: [  0.500000000000000,  0.317963900000000,  0.661743015000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 31    coordinates: [  0.317963900000000,  0.000000000000000,  0.286743015000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 32    coordinates: [  0.317963900000000,  0.000000000000000,  0.786743015000000 ]    mass: 15.999400    reduced_to: 15  - symbol: As # 33    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 33  - symbol: As # 34    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 33  - symbol: As # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.375000000000000 ]    mass: 74.921600    reduced_to: 35  - symbol: As # 36    coordinates: [  0.500000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 74.921600    reduced_to: 35  - symbol: As # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 33  - symbol: As # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 33  - symbol: As # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 74.921600    reduced_to: 35  - symbol: As # 40    coordinates: [  0.000000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 74.921600    reduced_to: 35  - symbol: Dy # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 162.500000    reduced_to: 41  - symbol: Dy # 42    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 162.500000    reduced_to: 41  - symbol: Dy # 43    coordinates: [  0.000000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 162.500000    reduced_to: 43  - symbol: Dy # 44    coordinates: [  0.000000000000000,  0.500000000000000,  0.875000000000000 ]    mass: 162.500000    reduced_to: 43  - symbol: Dy # 45    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 162.500000    reduced_to: 41  - symbol: Dy # 46    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 162.500000    reduced_to: 41  - symbol: Dy # 47    coordinates: [  0.500000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 162.500000    reduced_to: 43  - symbol: Dy # 48    coordinates: [  0.500000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 162.500000    reduced_to: 43born_effective_charge:- # 1 (O)  - [ -1.046377240000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -2.610589550000000,  0.508639550000000 ]  - [  0.000000000000000,  0.416043490000000, -2.110886030000000 ]- # 2 (O)  - [ -2.610589550000000,  0.000000000000000,  0.508639550000000 ]  - [ -0.000000000000000, -1.046377240000000, -0.000000000000000 ]  - [  0.416043490000000, -0.000000000000000, -2.110886030000000 ]- # 3 (O)  - [ -2.610589550000000,  0.000000000000000, -0.508639550000000 ]  - [ -0.000000000000000, -1.046377240000000,  0.000000000000000 ]  - [ -0.416043490000000,  0.000000000000000, -2.110886030000000 ]- # 4 (O)  - [ -1.046377240000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -2.610589550000000, -0.508639550000000 ]  - [ -0.000000000000000, -0.416043490000000, -2.110886030000000 ]- # 5 (O)  - [ -2.610589550000000, -0.000000000000000,  0.508639550000000 ]  - [ -0.000000000000000, -1.046377240000000,  0.000000000000000 ]  - [  0.416043490000000,  0.000000000000000, -2.110886030000000 ]- # 6 (O)  - [ -1.046377240000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -2.610589550000000,  0.508639550000000 ]  - [ -0.000000000000000,  0.416043490000000, -2.110886030000000 ]- # 7 (O)  - [ -1.046377240000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.610589550000000, -0.508639550000000 ]  - [  0.000000000000000, -0.416043490000000, -2.110886030000000 ]- # 8 (O)  - [ -2.610589550000000, -0.000000000000000, -0.508639550000000 ]  - [  0.000000000000000, -1.046377240000000, -0.000000000000000 ]  - [ -0.416043490000000, -0.000000000000000, -2.110886030000000 ]- # 9 (As)  - [  3.311935200000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  3.311935200000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  4.238169470000000 ]- # 10 (As)  - [  3.311935200000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  3.311935200000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.238169470000000 ]- # 11 (Dy)  - [  4.001998380000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  4.001998380000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  4.205374650000000 ]- # 12 (Dy)  - [  4.001998380000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.001998380000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.205374650000000 ]dielectric_constant:  - [  3.466090100000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.466090100000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.949264930000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0367789100000000,  0.0002221200000000, -0.0000253600000000 ]  - [   0.0000559600000000, -0.0002192300000000,  0.0003099000000000 ]  - [  -0.0007706700000000,  0.0032786300000000,  0.0029019200000000 ]  - [  -0.0002448200000000, -0.0000608900000000,  0.0004098600000000 ]  - [   0.0008746700000000,  0.0000598200000000,  0.0010742300000000 ]  - [   0.0067773600000000, -0.0032658500000000, -0.0034683200000000 ]  - [   0.0004618200000000,  0.0002115500000000,  0.0002998800000000 ]  - [   0.0004589300000000,  0.0002153200000000,  0.0003053700000000 ]  - [  -0.0006696400000000,  0.0061530400000000, -0.0096317700000000 ]  - [  -0.0000467300000000,  0.0001024700000000, -0.0007031300000000 ]  - [  -0.0007537000000000,  0.0002244700000000, -0.0003131300000000 ]  - [  -0.0012341000000000,  0.0002303600000000, -0.0003293600000000 ]  - [   0.0048860100000000, -0.0002192100000000, -0.0003154100000000 ]  - [   0.0001307000000000, -0.0002370200000000, -0.0003209400000000 ]  - [  -0.0001947300000000, -0.0000034000000000, -0.0002681700000000 ]  - [   0.0017497900000000, -0.0015906300000000,  0.0007536900000000 ]  - [   0.0006224800000000, -0.0002061100000000,  0.0002928800000000 ]  - [   0.0006201900000000, -0.0002133500000000,  0.0003089000000000 ]  - [   0.0004052800000000, -0.0000608000000000, -0.0004299700000000 ]  - [   0.0063680300000000,  0.0033101700000000,  0.0041613700000000 ]  - [  -0.0003337400000000, -0.0032971400000000, -0.0022803800000000 ]  - [   0.0001953300000000,  0.0000601100000000,  0.0002108500000000 ]  - [  -0.0077999800000000,  0.0001716300000000,  0.0003127500000000 ]  - [   0.0000235500000000,  0.0002204300000000,  0.0003092000000000 ]  - [   0.0002329600000000, -0.0000002000000000, -0.0003337700000000 ]  - [   0.0021806800000000,  0.0015785700000000, -0.0013548400000000 ]  - [   0.0013922900000000,  0.0002302000000000, -0.0003152200000000 ]  - [   0.0001118100000000,  0.0002411400000000, -0.0003263100000000 ]  - [  -0.0012011500000000, -0.0002262500000000, -0.0003133900000000 ]  - [   0.0001054400000000, -0.0002258900000000, -0.0003243500000000 ]  - [  -0.0010964100000000, -0.0060894500000000,  0.0089151100000000 ]  - [  -0.0004797700000000, -0.0000994900000000,  0.0000776500000000 ]  - [   0.0050296600000000,  0.0000015100000000, -0.0000049200000000 ]  - [  -0.0001501700000000,  0.0000000400000000,  0.0000150700000000 ]  - [   0.0304976300000000, -0.0005445100000000,  0.0004203300000000 ]  - [  -0.0002524300000000,  0.0000019000000000,  0.0000046400000000 ]  - [  -0.0009701400000000, -0.0000038200000000,  0.0000048800000000 ]  - [  -0.0106987700000000, -0.0000226300000000, -0.0000128800000000 ]  - [  -0.0002159000000000, -0.0000030900000000,  0.0000052500000000 ]  - [  -0.0030801700000000, -0.0000021100000000, -0.0000005500000000 ]  - [  -0.0076803400000000, -0.0000056900000000,  0.0000123700000000 ]  - [  -0.0011706200000000,  0.0000028100000000, -0.0000107300000000 ]  - [  -0.0037219400000000,  0.0000143700000000,  0.0000041800000000 ]  - [   0.0000530600000000, -0.0000006600000000,  0.0000006600000000 ]  - [  -0.0000155000000000,  0.0000001400000000,  0.0000030600000000 ]  - [   0.0042102700000000,  0.0000960100000000, -0.0000062600000000 ]  - [   0.0038044100000000,  0.0000004300000000, -0.0000012600000000 ]  - [   0.0083120300000000, -0.0000298200000000, -0.0000235900000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - 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