# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/84af5c4b-626f-4981-83a4-d70681568260/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 TmAsO4 / I4_1/amd (141) / materials id 771977](https://mdr.nims.go.jp/datasets/0abf3658-7ff2-44b1-b6ba-edf6cd25f613)

## 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:  - [    -3.477868065000000,     3.477868065000000,     3.108184060000000 ] # a  - [     3.477868065000000,    -3.477868065000000,     3.108184060000000 ] # b  - [     3.477868065000000,     3.477868065000000,    -3.108184060000000 ] # c  points:  - symbol: Tm # 1    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 168.934210  - symbol: Tm # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 168.934210  - symbol: As # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 74.921600  - symbol: As # 4    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 74.921600  - symbol: O  # 5    coordinates: [  0.679125860000000,  0.495907500000000,  0.816781640000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.137655780000000,  0.320874140000000,  0.816781640000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.504092500000000,  0.320874140000000,  0.183218360000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.679125860000000,  0.862344220000000,  0.183218360000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.070874140000000,  0.387655780000000,  0.316781640000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.245907500000000,  0.929125860000000,  0.316781640000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.612344220000000,  0.929125860000000,  0.683218360000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.070874140000000,  0.754092500000000,  0.683218360000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.143766235709692,     0.160865634192848 ] # a*  - [     0.143766235709692,     0.000000000000000,     0.160865634192848 ] # b*  - [     0.143766235709692,     0.143766235709692,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     6.955736130000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.955736130000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.216368120000000 ] # c  points:  - symbol: Tm # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 168.934210    reduced_to: 2  - symbol: Tm # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 168.934210    reduced_to: 2  - symbol: As # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 5  - symbol: As # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 6  - symbol: As # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 5  - symbol: As # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 6  - symbol: O  # 9    coordinates: [  0.816781640000000,  0.000000000000000,  0.679125860000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.816781640000000,  0.320874140000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.183218360000000,  0.320874140000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.183218360000000,  0.000000000000000,  0.679125860000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.316781640000000,  0.000000000000000,  0.070874140000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.816781640000000,  0.429125860000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.500000000000000,  0.183218360000000,  0.429125860000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.683218360000000,  0.000000000000000,  0.070874140000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.316781640000000,  0.500000000000000,  0.179125860000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 18    coordinates: [  0.500000000000000,  0.316781640000000,  0.820874140000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 19    coordinates: [  0.500000000000000,  0.683218360000000,  0.820874140000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 20    coordinates: [  0.683218360000000,  0.500000000000000,  0.179125860000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 21    coordinates: [  0.816781640000000,  0.500000000000000,  0.570874140000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.316781640000000,  0.929125860000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.683218360000000,  0.929125860000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 24    coordinates: [  0.183218360000000,  0.500000000000000,  0.570874140000000 ]    mass: 15.999400    reduced_to: 16supercell:  lattice:  - [     6.955736130000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.955736130000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.432736240000001 ] # c  points:  - symbol: Tm # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 168.934210    reduced_to: 3  - symbol: Tm # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 168.934210    reduced_to: 3  - symbol: Tm # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.375000000000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 168.934210    reduced_to: 3  - symbol: Tm # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 168.934210    reduced_to: 3  - symbol: As # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 9  - symbol: As # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 9  - symbol: As # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 74.921600    reduced_to: 11  - symbol: As # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 74.921600    reduced_to: 11  - symbol: As # 13    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 9  - symbol: As # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 9  - symbol: As # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 74.921600    reduced_to: 11  - symbol: As # 16    coordinates: [  0.000000000000000,  0.500000000000000,  0.875000000000000 ]    mass: 74.921600    reduced_to: 11  - symbol: O  # 17    coordinates: [  0.816781640000000,  0.000000000000000,  0.339562930000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.816781640000000,  0.000000000000000,  0.839562930000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.816781640000000,  0.160437070000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.000000000000000,  0.816781640000000,  0.660437070000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.000000000000000,  0.183218360000000,  0.160437070000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.183218360000000,  0.660437070000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.183218360000000,  0.000000000000000,  0.339562930000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.183218360000000,  0.000000000000000,  0.839562930000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.316781640000000,  0.000000000000000,  0.035437070000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.316781640000000,  0.000000000000000,  0.535437070000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.500000000000000,  0.816781640000000,  0.214562930000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.500000000000000,  0.816781640000000,  0.714562930000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.500000000000000,  0.183218360000000,  0.214562930000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.500000000000000,  0.183218360000000,  0.714562930000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.683218360000000,  0.000000000000000,  0.035437070000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.683218360000000,  0.000000000000000,  0.535437070000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.316781640000000,  0.500000000000000,  0.089562930000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 34    coordinates: [  0.316781640000000,  0.500000000000000,  0.589562930000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 35    coordinates: [  0.500000000000000,  0.316781640000000,  0.410437070000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 36    coordinates: [  0.500000000000000,  0.316781640000000,  0.910437070000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 37    coordinates: [  0.500000000000000,  0.683218360000000,  0.410437070000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 38    coordinates: [  0.500000000000000,  0.683218360000000,  0.910437070000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 39    coordinates: [  0.683218360000000,  0.500000000000000,  0.089562930000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 40    coordinates: [  0.683218360000000,  0.500000000000000,  0.589562930000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 41    coordinates: [  0.816781640000000,  0.500000000000000,  0.285437070000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 42    coordinates: [  0.816781640000000,  0.500000000000000,  0.785437070000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.316781640000000,  0.464562930000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 44    coordinates: [  0.000000000000000,  0.316781640000000,  0.964562930000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 45    coordinates: [  0.000000000000000,  0.683218360000000,  0.464562930000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 46    coordinates: [  0.000000000000000,  0.683218360000000,  0.964562930000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 47    coordinates: [  0.183218360000000,  0.500000000000000,  0.285437070000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 48    coordinates: [  0.183218360000000,  0.500000000000000,  0.785437070000000 ]    mass: 15.999400    reduced_to: 31born_effective_charge:- # 1 (Tm)  - [  3.960217880000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  3.960217880000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  4.151913640000000 ]- # 2 (Tm)  - [  3.960217880000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  3.960217880000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  4.151913640000000 ]- # 3 (As)  - [  3.312818390000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  3.312818390000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  4.174360170000000 ]- # 4 (As)  - [  3.312818390000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  3.312818390000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  4.174360170000000 ]- # 5 (O)  - [ -2.581030620000000, -0.000000000000000,  0.497318640000000 ]  - [ -0.000000000000000, -1.055487510000000,  0.000000000000000 ]  - [  0.404508300000000,  0.000000000000000, -2.081568450000000 ]- # 6 (O)  - [ -1.055487510000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -2.581030620000000, -0.497318640000000 ]  - [ -0.000000000000000, -0.404508300000000, -2.081568450000000 ]- # 7 (O)  - [ -1.055487510000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -2.581030620000000,  0.497318640000000 ]  - [  0.000000000000000,  0.404508300000000, -2.081568450000000 ]- # 8 (O)  - [ -2.581030620000000, -0.000000000000000, -0.497318640000000 ]  - [ -0.000000000000000, -1.055487510000000, -0.000000000000000 ]  - [ -0.404508300000000, -0.000000000000000, -2.081568450000000 ]- # 9 (O)  - [ -2.581030620000000,  0.000000000000000, -0.497318640000000 ]  - [  0.000000000000000, -1.055487510000000,  0.000000000000000 ]  - [ -0.404508300000000,  0.000000000000000, -2.081568450000000 ]- # 10 (O)  - [ -1.055487510000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -2.581030620000000,  0.497318640000000 ]  - [ -0.000000000000000,  0.404508300000000, -2.081568450000000 ]- # 11 (O)  - [ -1.055487510000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.581030620000000, -0.497318640000000 ]  - [  0.000000000000000, -0.404508300000000, -2.081568450000000 ]- # 12 (O)  - [ -2.581030620000000,  0.000000000000000,  0.497318640000000 ]  - [  0.000000000000000, -1.055487510000000, -0.000000000000000 ]  - [  0.404508300000000, -0.000000000000000, -2.081568450000000 ]dielectric_constant:  - [  3.460952740000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.460952740000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.964144160000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1294622700000000,  0.0000000000000000,  0.0001502600000000 ]  - [   0.0000291700000000,  0.0000000000000000, -0.0000045900000000 ]  - [   0.0313573700000000,  0.0000000000000000,  0.0002240200000000 ]  - [  -0.0001101400000000,  0.0000000000000000, -0.0000549500000000 ]  - [   0.0008345100000000,  0.0000000000000000,  0.0000258700000000 ]  - [   0.0008314500000000,  0.0000000000000000, -0.0000290800000000 ]  - [  -0.0051120200000000,  0.0000000000000000,  0.0000408600000000 ]  - [  -0.0000797300000000,  0.0000000000000000, -0.0000187100000000 ]  - [  -0.0008657200000000,  0.0000000000000000, -0.0000720700000000 ]  - [   0.0000694600000000,  0.0000000000000000,  0.0000023100000000 ]  - [   0.0069563000000000,  0.0000000000000000, -0.0000076200000000 ]  - [   0.0000721600000000,  0.0000000000000000, -0.0000264300000000 ]  - [   0.0602337800000000,  0.0000000000000000, -0.0002115700000000 ]  - [   0.0012301400000000,  0.0000000000000000, -0.0000112500000000 ]  - [  -0.0291043800000000,  0.0000000000000000, -0.0000984600000000 ]  - [  -0.0062311200000000,  0.0000000000000000,  0.0001094000000000 ]  - [   0.0003449600000000,  0.0000000000000000, -0.0003960800000000 ]  - [  -0.0001654200000000,  0.0000000000000000,  0.0005001100000000 ]  - [   0.0044586300000000, -0.0003700500000000, -0.0004610600000000 ]  - [  -0.0000227200000000, -0.0002585800000000, -0.0004297600000000 ]  - [   0.0044586300000000,  0.0003700500000000, -0.0004610600000000 ]  - [  -0.0000227200000000,  0.0002585800000000, -0.0004297600000000 ]  - [   0.0009402300000000,  0.0000000000000000,  0.0013333500000000 ]  - [   0.0003976900000000,  0.0000000000000000,  0.0003609000000000 ]  - [  -0.0019115100000000,  0.0000000000000000, -0.0005745200000000 ]  - [  -0.0002158800000000,  0.0000000000000000, -0.0004118100000000 ]  - [  -0.0037732100000000, -0.0002935000000000,  0.0004177600000000 ]  - [   0.0000651200000000, -0.0002744600000000,  0.0004496300000000 ]  - [  -0.0037732100000000,  0.0002935000000000,  0.0004177600000000 ]  - [   0.0000651200000000,  0.0002744600000000,  0.0004496300000000 ]  - [  -0.0014275200000000,  0.0000000000000000, -0.0002908100000000 ]  - [   0.0002979500000000,  0.0000000000000000, -0.0004585800000000 ]  - [   0.0143024800000000,  0.0000000000000000, -0.0017134900000000 ]  - [  -0.0003068500000000,  0.0000000000000000,  0.0004353800000000 ]  - [  -0.0012697700000000, -0.0002638600000000, -0.0004419400000000 ]  - [  -0.0076728900000000, -0.0002261200000000, -0.0003792900000000 ]  - [  -0.0012697700000000,  0.0002638600000000, -0.0004419400000000 ]  - [  -0.0076728900000000,  0.0002261200000000, -0.0003792900000000 ]  - [   0.0123489900000000,  0.0000000000000000,  0.0019541900000000 ]  - [   0.0002003000000000,  0.0000000000000000,  0.0004289800000000 ]  - [   0.0168555700000000,  0.0000000000000000, -0.0008077100000000 ]  - [   0.0002343300000000,  0.0000000000000000,  0.0001071800000000 ]  - [   0.0038703600000000, -0.0002698200000000,  0.0004368800000000 ]  - [   0.0087550700000000, -0.0002776100000000,  0.0004158600000000 ]  - [   0.0038703600000000,  0.0002698200000000,  0.0004368800000000 ]  - [   0.0087550700000000,  0.0002776100000000,  0.0004158600000000 ]  - [   0.0178165000000000,  0.0000000000000000,  0.0004953800000000 ]  - [   0.0008180600000000,  0.0000000000000000, -0.0009966100000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - 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