# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/63f5deed-5175-48dd-800f-1f1fbc436e2a/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 HoTa3O9 / Pnma (62) / materials id 779846](https://mdr.nims.go.jp/datasets/a0690352-f9f4-4b75-a98b-3ba3ad0a09e0)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.372151860000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.555840010000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.407081489999999 ] # c  points:  - symbol: Ho # 1    coordinates: [  0.559365040000000,  0.750000000000000,  0.466243100000000 ]    mass: 164.930320  - symbol: Ho # 2    coordinates: [  0.940634960000000,  0.250000000000000,  0.966243100000000 ]    mass: 164.930320  - symbol: Ho # 3    coordinates: [  0.059365040000000,  0.750000000000000,  0.033756900000000 ]    mass: 164.930320  - symbol: Ho # 4    coordinates: [  0.440634960000000,  0.250000000000000,  0.533756900000000 ]    mass: 164.930320  - symbol: Ta # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 180.947880  - symbol: Ta # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880  - symbol: Ta # 7    coordinates: [  0.695343040000000,  0.502762910000000,  0.711074800000000 ]    mass: 180.947880  - symbol: Ta # 8    coordinates: [  0.695343040000000,  0.997237090000000,  0.711074800000000 ]    mass: 180.947880  - symbol: Ta # 9    coordinates: [  0.804656960000000,  0.002762910000000,  0.211074800000000 ]    mass: 180.947880  - symbol: Ta # 10    coordinates: [  0.804656960000000,  0.497237090000000,  0.211074800000000 ]    mass: 180.947880  - symbol: Ta # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880  - symbol: Ta # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880  - symbol: Ta # 13    coordinates: [  0.195343040000000,  0.502762910000000,  0.788925200000000 ]    mass: 180.947880  - symbol: Ta # 14    coordinates: [  0.195343040000000,  0.997237090000000,  0.788925200000000 ]    mass: 180.947880  - symbol: Ta # 15    coordinates: [  0.304656960000000,  0.002762910000000,  0.288925200000000 ]    mass: 180.947880  - symbol: Ta # 16    coordinates: [  0.304656960000000,  0.497237090000000,  0.288925200000000 ]    mass: 180.947880  - symbol: O  # 17    coordinates: [  0.508471240000000,  0.550401190000000,  0.842108160000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.508471240000000,  0.949598810000000,  0.842108160000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.574589430000000,  0.250000000000000,  0.970330030000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.613451210000000,  0.542043820000000,  0.331671550000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.613451210000000,  0.957956180000000,  0.331671550000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.648638900000000,  0.750000000000000,  0.663373680000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.697642060000000,  0.250000000000000,  0.689291270000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.701344510000000,  0.031755300000000,  0.534603160000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.701344510000000,  0.468244700000000,  0.534603160000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.798655490000000,  0.531755300000000,  0.034603160000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.798655490000000,  0.968244700000000,  0.034603160000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.802357940000000,  0.750000000000000,  0.189291270000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.851361100000000,  0.250000000000000,  0.163373680000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.886548790000000,  0.042043820000000,  0.831671550000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.886548790000000,  0.457956180000000,  0.831671550000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.925410570000000,  0.750000000000000,  0.470330030000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.991528760000000,  0.050401190000000,  0.342108160000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.991528760000000,  0.449598810000000,  0.342108160000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.008471240000000,  0.550401190000000,  0.657891840000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.008471240000000,  0.949598810000000,  0.657891840000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.074589430000000,  0.250000000000000,  0.529669970000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.113451210000000,  0.542043820000000,  0.168328450000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.113451210000000,  0.957956180000000,  0.168328450000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.148638900000000,  0.750000000000000,  0.836626320000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.197642060000000,  0.250000000000000,  0.810708730000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.201344510000000,  0.031755300000000,  0.965396840000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.201344510000000,  0.468244700000000,  0.965396840000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.298655490000000,  0.531755300000000,  0.465396840000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.298655490000000,  0.968244700000000,  0.465396840000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.302357940000000,  0.750000000000000,  0.310708730000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.351361100000000,  0.250000000000000,  0.336626320000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.386548790000000,  0.042043820000000,  0.668328450000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.386548790000000,  0.457956180000000,  0.668328450000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.425410570000000,  0.750000000000000,  0.029669970000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.491528760000000,  0.050401190000000,  0.157891840000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.491528760000000,  0.449598810000000,  0.157891840000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.156932857529230,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.132347958489926,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.080599132100969 ] # c*unit_cell:  lattice:  - [     6.372151860000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.555840010000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.407081489999999 ] # c  points:  - symbol: Ho # 1    coordinates: [  0.559365040000000,  0.750000000000000,  0.466243100000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 2    coordinates: [  0.940634960000000,  0.250000000000000,  0.966243100000000 ]    mass: 164.930320    reduced_to: 2  - symbol: Ho # 3    coordinates: [  0.059365040000000,  0.750000000000000,  0.033756900000000 ]    mass: 164.930320    reduced_to: 3  - symbol: Ho # 4    coordinates: [  0.440634960000000,  0.250000000000000,  0.533756900000000 ]    mass: 164.930320    reduced_to: 4  - symbol: Ta # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 5  - symbol: Ta # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 6  - symbol: Ta # 7    coordinates: [  0.695343040000000,  0.502762910000000,  0.711074800000000 ]    mass: 180.947880    reduced_to: 7  - symbol: Ta # 8    coordinates: [  0.695343040000000,  0.997237090000000,  0.711074800000000 ]    mass: 180.947880    reduced_to: 8  - symbol: Ta # 9    coordinates: [  0.804656960000000,  0.002762910000000,  0.211074800000000 ]    mass: 180.947880    reduced_to: 9  - symbol: Ta # 10    coordinates: [  0.804656960000000,  0.497237090000000,  0.211074800000000 ]    mass: 180.947880    reduced_to: 10  - symbol: Ta # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 11  - symbol: Ta # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 12  - symbol: Ta # 13    coordinates: [  0.195343040000000,  0.502762910000000,  0.788925200000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 14    coordinates: [  0.195343040000000,  0.997237090000000,  0.788925200000000 ]    mass: 180.947880    reduced_to: 14  - symbol: Ta # 15    coordinates: [  0.304656960000000,  0.002762910000000,  0.288925200000000 ]    mass: 180.947880    reduced_to: 15  - symbol: Ta # 16    coordinates: [  0.304656960000000,  0.497237090000000,  0.288925200000000 ]    mass: 180.947880    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.508471240000000,  0.550401190000000,  0.842108160000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.508471240000000,  0.949598810000000,  0.842108160000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.574589430000000,  0.250000000000000,  0.970330030000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.613451210000000,  0.542043820000000,  0.331671550000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.613451210000000,  0.957956180000000,  0.331671550000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.648638900000000,  0.750000000000000,  0.663373680000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.697642060000000,  0.250000000000000,  0.689291270000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.701344510000000,  0.031755300000000,  0.534603160000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.701344510000000,  0.468244700000000,  0.534603160000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.798655490000000,  0.531755300000000,  0.034603160000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.798655490000000,  0.968244700000000,  0.034603160000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.802357940000000,  0.750000000000000,  0.189291270000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.851361100000000,  0.250000000000000,  0.163373680000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.886548790000000,  0.042043820000000,  0.831671550000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.886548790000000,  0.457956180000000,  0.831671550000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.925410570000000,  0.750000000000000,  0.470330030000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.991528760000000,  0.050401190000000,  0.342108160000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.991528760000000,  0.449598810000000,  0.342108160000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.008471240000000,  0.550401190000000,  0.657891840000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.008471240000000,  0.949598810000000,  0.657891840000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.074589430000000,  0.250000000000000,  0.529669970000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.113451210000000,  0.542043820000000,  0.168328450000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.113451210000000,  0.957956180000000,  0.168328450000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.148638900000000,  0.750000000000000,  0.836626320000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.197642060000000,  0.250000000000000,  0.810708730000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.201344510000000,  0.031755300000000,  0.965396840000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.201344510000000,  0.468244700000000,  0.965396840000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.298655490000000,  0.531755300000000,  0.465396840000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.298655490000000,  0.968244700000000,  0.465396840000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.302357940000000,  0.750000000000000,  0.310708730000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.351361100000000,  0.250000000000000,  0.336626320000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.386548790000000,  0.042043820000000,  0.668328450000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.386548790000000,  0.457956180000000,  0.668328450000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.425410570000000,  0.750000000000000,  0.029669970000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.491528760000000,  0.050401190000000,  0.157891840000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.491528760000000,  0.449598810000000,  0.157891840000000 ]    mass: 15.999400    reduced_to: 52supercell:  lattice:  - [    12.744303720000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.555840010000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.407081489999999 ] # c  points:  - symbol: Ho # 1    coordinates: [  0.279682520000000,  0.750000000000000,  0.466243100000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 2    coordinates: [  0.779682520000000,  0.750000000000000,  0.466243100000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 3    coordinates: [  0.470317480000000,  0.250000000000000,  0.966243100000000 ]    mass: 164.930320    reduced_to: 3  - symbol: Ho # 4    coordinates: [  0.970317480000000,  0.250000000000000,  0.966243100000000 ]    mass: 164.930320    reduced_to: 3  - symbol: Ho # 5    coordinates: [  0.029682520000000,  0.750000000000000,  0.033756900000000 ]    mass: 164.930320    reduced_to: 5  - symbol: Ho # 6    coordinates: [  0.529682520000000,  0.750000000000000,  0.033756900000000 ]    mass: 164.930320    reduced_to: 5  - symbol: Ho # 7    coordinates: [  0.220317480000000,  0.250000000000000,  0.533756900000000 ]    mass: 164.930320    reduced_to: 7  - symbol: Ho # 8    coordinates: [  0.720317480000000,  0.250000000000000,  0.533756900000000 ]    mass: 164.930320    reduced_to: 7  - symbol: Ta # 9    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 9  - symbol: Ta # 10    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 9  - symbol: Ta # 11    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 11  - symbol: Ta # 12    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 11  - symbol: Ta # 13    coordinates: [  0.347671520000000,  0.502762910000000,  0.711074800000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 14    coordinates: [  0.847671520000000,  0.502762910000000,  0.711074800000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 15    coordinates: [  0.347671520000000,  0.997237090000000,  0.711074800000000 ]    mass: 180.947880    reduced_to: 15  - symbol: Ta # 16    coordinates: [  0.847671520000000,  0.997237090000000,  0.711074800000000 ]    mass: 180.947880    reduced_to: 15  - symbol: Ta # 17    coordinates: [  0.402328480000000,  0.002762910000000,  0.211074800000000 ]    mass: 180.947880    reduced_to: 17  - symbol: Ta # 18    coordinates: [  0.902328480000000,  0.002762910000000,  0.211074800000000 ]    mass: 180.947880    reduced_to: 17  - symbol: Ta # 19    coordinates: [  0.402328480000000,  0.497237090000000,  0.211074800000000 ]    mass: 180.947880    reduced_to: 19  - symbol: Ta # 20    coordinates: [  0.902328480000000,  0.497237090000000,  0.211074800000000 ]    mass: 180.947880    reduced_to: 19  - symbol: Ta # 21    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 21  - symbol: Ta # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 21  - symbol: Ta # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 23  - symbol: Ta # 24    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 23  - symbol: Ta # 25    coordinates: [  0.097671520000000,  0.502762910000000,  0.788925200000000 ]    mass: 180.947880    reduced_to: 25  - symbol: Ta # 26    coordinates: [  0.597671520000000,  0.502762910000000,  0.788925200000000 ]    mass: 180.947880    reduced_to: 25  - symbol: Ta # 27    coordinates: [  0.097671520000000,  0.997237090000000,  0.788925200000000 ]    mass: 180.947880    reduced_to: 27  - 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