# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/34263a8b-ccdb-4357-ab9d-a74af3eb9c5c/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 HoAsO4 / I4_1/amd (141) / materials id 12944](https://mdr.nims.go.jp/datasets/888e217d-ecea-40b1-b12a-10429eb120c8)

## 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:  - [    -3.505711855000000,     3.505711855000000,     3.126008860000000 ] # a  - [     3.505711855000000,    -3.505711855000000,     3.126008860000000 ] # b  - [     3.505711855000000,     3.505711855000000,    -3.126008860000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.609831790000000,  0.927382180000000,  0.682449610000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.677382180000000,  0.859831790000000,  0.182449610000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.677382180000000,  0.494932570000000,  0.817550390000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.244932570000000,  0.927382180000000,  0.317550390000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.072617820000000,  0.390168210000000,  0.317550390000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.140168210000000,  0.322617820000000,  0.817550390000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.505067430000000,  0.322617820000000,  0.182449610000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.072617820000000,  0.755067430000000,  0.682449610000000 ]    mass: 15.999400  - symbol: As # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 74.921600  - symbol: As # 10    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 74.921600  - symbol: Ho # 11    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 164.930320  - symbol: Ho # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 164.930320  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.142624385768294,     0.159948363038229 ] # a*  - [     0.142624385768294,     0.000000000000000,     0.159948363038229 ] # b*  - [     0.142624385768294,     0.142624385768294,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     7.011423710000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.011423710000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.252017720000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.182449610000000,  0.427382180000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.182449610000000,  0.000000000000000,  0.677382180000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.317550390000000,  0.500000000000000,  0.177382180000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.817550390000000,  0.427382180000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.817550390000000,  0.500000000000000,  0.572617820000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.500000000000000,  0.317550390000000,  0.822617820000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.500000000000000,  0.682449610000000,  0.822617820000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.682449610000000,  0.000000000000000,  0.072617820000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.682449610000000,  0.927382180000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.682449610000000,  0.500000000000000,  0.177382180000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 11    coordinates: [  0.817550390000000,  0.000000000000000,  0.677382180000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 12    coordinates: [  0.000000000000000,  0.317550390000000,  0.927382180000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.317550390000000,  0.000000000000000,  0.072617820000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 14    coordinates: [  0.000000000000000,  0.817550390000000,  0.322617820000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 15    coordinates: [  0.000000000000000,  0.182449610000000,  0.322617820000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 16    coordinates: [  0.182449610000000,  0.500000000000000,  0.572617820000000 ]    mass: 15.999400    reduced_to: 8  - symbol: As # 17    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 17  - symbol: As # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 18  - symbol: As # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 17  - symbol: As # 20    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 18  - symbol: Ho # 21    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 164.930320    reduced_to: 21  - symbol: Ho # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 22  - symbol: Ho # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 164.930320    reduced_to: 21  - symbol: Ho # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 22supercell:  lattice:  - [     7.011423710000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.011423710000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.504035439999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.182449610000000,  0.213691090000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.182449610000000,  0.713691090000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.182449610000000,  0.000000000000000,  0.338691090000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.182449610000000,  0.000000000000000,  0.838691090000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.317550390000000,  0.500000000000000,  0.088691090000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.317550390000000,  0.500000000000000,  0.588691090000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.500000000000000,  0.817550390000000,  0.213691090000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.500000000000000,  0.817550390000000,  0.713691090000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.817550390000000,  0.500000000000000,  0.286308910000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.817550390000000,  0.500000000000000,  0.786308910000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.500000000000000,  0.317550390000000,  0.411308910000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.500000000000000,  0.317550390000000,  0.911308910000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.500000000000000,  0.682449610000000,  0.411308910000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.682449610000000,  0.911308910000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.682449610000000,  0.000000000000000,  0.036308910000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.682449610000000,  0.000000000000000,  0.536308910000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.682449610000000,  0.463691090000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.682449610000000,  0.963691090000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 19    coordinates: [  0.682449610000000,  0.500000000000000,  0.088691090000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.682449610000000,  0.500000000000000,  0.588691090000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 21    coordinates: [  0.817550390000000,  0.000000000000000,  0.338691090000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.817550390000000,  0.000000000000000,  0.838691090000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.317550390000000,  0.463691090000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.317550390000000,  0.963691090000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 25    coordinates: [  0.317550390000000,  0.000000000000000,  0.036308910000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 26    coordinates: [  0.317550390000000,  0.000000000000000,  0.536308910000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.817550390000000,  0.161308910000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 28    coordinates: [  0.000000000000000,  0.817550390000000,  0.661308910000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 29    coordinates: [  0.000000000000000,  0.182449610000000,  0.161308910000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 30    coordinates: [  0.000000000000000,  0.182449610000000,  0.661308910000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 31    coordinates: [  0.182449610000000,  0.500000000000000,  0.286308910000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 32    coordinates: [  0.182449610000000,  0.500000000000000,  0.786308910000000 ]    mass: 15.999400    reduced_to: 15  - symbol: As # 33    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 33  - symbol: As # 34    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 33  - symbol: As # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 74.921600    reduced_to: 35  - symbol: As # 36    coordinates: [  0.500000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 74.921600    reduced_to: 35  - symbol: As # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 33  - symbol: As # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 33  - symbol: As # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 74.921600    reduced_to: 35  - symbol: As # 40    coordinates: [  0.000000000000000,  0.500000000000000,  0.875000000000000 ]    mass: 74.921600    reduced_to: 35  - symbol: Ho # 41    coordinates: [  0.500000000000000,  0.000000000000000,  0.375000000000000 ]    mass: 164.930320    reduced_to: 41  - symbol: Ho # 42    coordinates: [  0.500000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 164.930320    reduced_to: 41  - symbol: Ho # 43    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 164.930320    reduced_to: 43  - symbol: Ho # 44    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 164.930320    reduced_to: 43  - symbol: Ho # 45    coordinates: [  0.000000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 164.930320    reduced_to: 41  - symbol: Ho # 46    coordinates: [  0.000000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 164.930320    reduced_to: 41  - symbol: Ho # 47    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 43  - symbol: Ho # 48    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 43born_effective_charge:- # 1 (O)  - [ -1.049412300000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -2.601471230000000, -0.505276980000000 ]  - [  0.000000000000000, -0.412262590000000, -2.100866240000000 ]- # 2 (O)  - [ -2.601471230000000, -0.000000000000000, -0.505276980000000 ]  - [  0.000000000000000, -1.049412300000000,  0.000000000000000 ]  - [ -0.412262590000000, -0.000000000000000, -2.100866240000001 ]- # 3 (O)  - [ -2.601471230000000,  0.000000000000000,  0.505276980000000 ]  - [  0.000000000000000, -1.049412300000000, -0.000000000000000 ]  - [  0.412262590000000, -0.000000000000000, -2.100866240000000 ]- # 4 (O)  - [ -1.049412300000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.601471230000000,  0.505276980000000 ]  - [ -0.000000000000000,  0.412262590000000, -2.100866240000000 ]- # 5 (O)  - [ -2.601471230000000,  0.000000000000000, -0.505276980000000 ]  - [ -0.000000000000000, -1.049412300000000, -0.000000000000000 ]  - [ -0.412262590000000,  0.000000000000000, -2.100866240000000 ]- # 6 (O)  - [ -1.049412300000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.601471230000000, -0.505276980000000 ]  - [  0.000000000000000, -0.412262590000000, -2.100866240000000 ]- # 7 (O)  - [ -1.049412300000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -2.601471230000000,  0.505276980000000 ]  - [  0.000000000000000,  0.412262590000000, -2.100866240000001 ]- # 8 (O)  - [ -2.601471230000000,  0.000000000000000,  0.505276980000000 ]  - [ -0.000000000000000, -1.049412300000000,  0.000000000000000 ]  - [  0.412262590000000, -0.000000000000000, -2.100866240000000 ]- # 9 (As)  - [  3.312209480000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.312209480000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  4.215134200000000 ]- # 10 (As)  - [  3.312209480000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  3.312209480000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.215134200000000 ]- # 11 (Ho)  - [  3.989557590000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  3.989557590000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  4.188330760000000 ]- # 12 (Ho)  - [  3.989557590000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  3.989557590000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.188330760000000 ]dielectric_constant:  - [  3.463004550000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.463004550000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.951881900000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0370949100000000, -0.0002034400000000,  0.0000808300000000 ]  - [   0.0000504800000000,  0.0002428600000000,  0.0004122200000000 ]  - [   0.0069301400000000,  0.0033448700000000, -0.0034823100000000 ]  - [   0.0008930200000000, -0.0000653600000000,  0.0011797400000000 ]  - [  -0.0007451000000000, -0.0033616800000000,  0.0030614200000000 ]  - [  -0.0002539100000000,  0.0000622700000000,  0.0005055500000000 ]  - [  -0.0078043400000000, -0.0001889900000000,  0.0004231900000000 ]  - [   0.0000191600000000, -0.0002480700000000,  0.0004205700000000 ]  - [   0.0017795500000000,  0.0016457900000000,  0.0006683900000000 ]  - [  -0.0002229100000000,  0.0000003300000000, -0.0003806800000000 ]  - [  -0.0012929500000000, -0.0002308200000000, -0.0004116300000000 ]  - [  -0.0007587700000000, -0.0002341900000000, -0.0004057800000000 ]  - [   0.0000979200000000,  0.0002339300000000, -0.0004173600000000 ]  - [  -0.0012149200000000,  0.0002401700000000, -0.0004145400000000 ]  - [  -0.0006996700000000, -0.0060974000000000, -0.0096331500000000 ]  - [  -0.0000208200000000, -0.0000992900000000, -0.0007937000000000 ]  - [   0.0006364200000000,  0.0002404700000000,  0.0004182500000000 ]  - [   0.0006375800000000,  0.0002369200000000,  0.0004120100000000 ]  - [  -0.0003065800000000,  0.0033779900000000, -0.0022576600000000 ]  - [   0.0002026700000000, -0.0000634100000000,  0.0002970100000000 ]  - [   0.0065047300000000, -0.0033937100000000,  0.0043701700000000 ]  - [   0.0004319100000000,  0.0000598900000000, -0.0003725200000000 ]  - [   0.0004651500000000, -0.0002375300000000,  0.0004172900000000 ]  - [   0.0004662600000000, -0.0002280000000000,  0.0004012600000000 ]  - [  -0.0011958100000000,  0.0060315700000000,  0.0086884200000000 ]  - [  -0.0005160200000000,  0.0000958800000000, -0.0000608600000000 ]  - [   0.0014047200000000, -0.0002375600000000, -0.0004051800000000 ]  - [   0.0001185800000000, -0.0002317700000000, -0.0004014800000000 ]  - [   0.0049411700000000,  0.0002425100000000, -0.0004218700000000 ]  - [   0.0001374700000000,  0.0002372900000000, -0.0004130800000000 ]  - [   0.0022772400000000, -0.0016354500000000, -0.0014947000000000 ]  - [   0.0002539900000000, -0.0000018600000000, -0.0004452200000000 ]  - [   0.0050850400000000, -0.0000039500000000,  0.0000060300000000 ]  - [  -0.0001585900000000, -0.0000085800000000,  0.0000073900000000 ]  - [   0.0303678900000000,  0.0005448300000000,  0.0004333400000000 ]  - [  -0.0002227900000000,  0.0000041100000000,  0.0000102600000000 ]  - [  -0.0108269800000000,  0.0000160900000000, -0.0000034900000000 ]  - [  -0.0009940300000000, -0.0000071400000000,  0.0000069300000000 ]  - [  -0.0031356700000000,  0.0000019000000000,  0.0000025900000000 ]  - [  -0.0002171300000000, -0.0000075100000000,  0.0000020100000000 ]  - [   0.0084520600000000,  0.0000298700000000, -0.0000189400000000 ]  - [   0.0038291200000000, -0.0000002700000000, -0.0000013900000000 ]  - [   0.0042916100000000, -0.0000969000000000, -0.0000036900000000 ]  - [  -0.0000185100000000, -0.0000003300000000,  0.0000014000000000 ]  - [  -0.0037414200000000, -0.0000135600000000,  0.0000040300000000 ]  - [   0.0000583600000000,  0.0000020300000000,  0.0000026900000000 ]  - [  -0.0076850200000000,  0.0000073800000000,  0.0000137800000000 ]  - [  -0.0012053800000000, -0.0000021500000000, -0.0000075500000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - 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