# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c6877cb1-0d42-4cd2-8189-c9e6858fbe90/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 YTa3O9 / Pnma (62) / materials id 850669](https://mdr.nims.go.jp/datasets/181bddc1-13fc-43b9-965b-c34c5a54a8ba)

## 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:  - [     6.388520760000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.570365890000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.429938140000001 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.058886230000000,  0.250000000000000,  0.466702970000000 ]    mass: 88.905850  - symbol: Y  # 2    coordinates: [  0.441113770000000,  0.750000000000000,  0.966702970000000 ]    mass: 88.905850  - symbol: Y  # 3    coordinates: [  0.558886230000000,  0.250000000000000,  0.033297030000000 ]    mass: 88.905850  - symbol: Y  # 4    coordinates: [  0.941113770000000,  0.750000000000000,  0.533297030000000 ]    mass: 88.905850  - symbol: Ta # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880  - symbol: Ta # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 180.947880  - symbol: Ta # 7    coordinates: [  0.197357220000000,  0.002700800000000,  0.711465550000000 ]    mass: 180.947880  - symbol: Ta # 8    coordinates: [  0.197357220000000,  0.497299200000000,  0.711465550000000 ]    mass: 180.947880  - symbol: Ta # 9    coordinates: [  0.302642780000000,  0.502700800000000,  0.211465550000000 ]    mass: 180.947880  - symbol: Ta # 10    coordinates: [  0.302642780000000,  0.997299200000000,  0.211465550000000 ]    mass: 180.947880  - symbol: Ta # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880  - symbol: Ta # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880  - symbol: Ta # 13    coordinates: [  0.697357220000000,  0.002700800000000,  0.788534450000000 ]    mass: 180.947880  - symbol: Ta # 14    coordinates: [  0.697357220000000,  0.497299200000000,  0.788534450000000 ]    mass: 180.947880  - symbol: Ta # 15    coordinates: [  0.802642780000000,  0.502700800000000,  0.288534450000000 ]    mass: 180.947880  - symbol: Ta # 16    coordinates: [  0.802642780000000,  0.997299200000000,  0.288534450000000 ]    mass: 180.947880  - symbol: O  # 17    coordinates: [  0.010116540000000,  0.048711850000000,  0.842294100000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.010116540000000,  0.451288150000000,  0.842294100000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.073370170000000,  0.750000000000000,  0.971140690000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.111346300000000,  0.039987650000000,  0.331740070000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.111346300000000,  0.460012350000000,  0.331740070000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.152608890000000,  0.250000000000000,  0.665217690000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.198654810000000,  0.750000000000000,  0.690443660000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.202374660000000,  0.531251160000000,  0.535251680000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.202374660000000,  0.968748840000000,  0.535251680000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.297625340000000,  0.031251160000000,  0.035251680000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.297625340000000,  0.468748840000000,  0.035251680000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.301345190000000,  0.250000000000000,  0.190443660000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.347391110000000,  0.750000000000000,  0.165217690000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.388653700000000,  0.539987650000000,  0.831740070000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.388653700000000,  0.960012350000000,  0.831740070000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.426629830000000,  0.250000000000000,  0.471140690000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.489883460000000,  0.548711850000000,  0.342294100000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.489883460000000,  0.951288150000000,  0.342294100000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.510116540000000,  0.048711850000000,  0.657705900000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.510116540000000,  0.451288150000000,  0.657705900000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.573370170000000,  0.750000000000000,  0.528859310000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.611346300000000,  0.039987650000000,  0.168259930000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.611346300000000,  0.460012350000000,  0.168259930000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.652608890000000,  0.250000000000000,  0.834782310000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.698654810000000,  0.750000000000000,  0.809556340000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.702374660000000,  0.531251160000000,  0.964748320000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.702374660000000,  0.968748840000000,  0.964748320000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.797625340000000,  0.031251160000000,  0.464748320000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.797625340000000,  0.468748840000000,  0.464748320000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.801345190000000,  0.250000000000000,  0.309556340000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.847391110000000,  0.750000000000000,  0.334782310000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.888653700000000,  0.539987650000000,  0.668259930000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.888653700000000,  0.960012350000000,  0.668259930000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.926629830000000,  0.250000000000000,  0.028859310000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.989883460000000,  0.548711850000000,  0.157705900000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.989883460000000,  0.951288150000000,  0.157705900000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.156530758459960,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.132094011640962,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.080450923306043 ] # c*unit_cell:  lattice:  - [     6.388520760000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.570365890000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.429938140000001 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.058886230000000,  0.250000000000000,  0.466702970000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 2    coordinates: [  0.441113770000000,  0.750000000000000,  0.966702970000000 ]    mass: 88.905850    reduced_to: 2  - symbol: Y  # 3    coordinates: [  0.558886230000000,  0.250000000000000,  0.033297030000000 ]    mass: 88.905850    reduced_to: 3  - symbol: Y  # 4    coordinates: [  0.941113770000000,  0.750000000000000,  0.533297030000000 ]    mass: 88.905850    reduced_to: 4  - symbol: Ta # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 5  - symbol: Ta # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 6  - symbol: Ta # 7    coordinates: [  0.197357220000000,  0.002700800000000,  0.711465550000000 ]    mass: 180.947880    reduced_to: 7  - symbol: Ta # 8    coordinates: [  0.197357220000000,  0.497299200000000,  0.711465550000000 ]    mass: 180.947880    reduced_to: 8  - symbol: Ta # 9    coordinates: [  0.302642780000000,  0.502700800000000,  0.211465550000000 ]    mass: 180.947880    reduced_to: 9  - symbol: Ta # 10    coordinates: [  0.302642780000000,  0.997299200000000,  0.211465550000000 ]    mass: 180.947880    reduced_to: 10  - symbol: Ta # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 11  - symbol: Ta # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 12  - symbol: Ta # 13    coordinates: [  0.697357220000000,  0.002700800000000,  0.788534450000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 14    coordinates: [  0.697357220000000,  0.497299200000000,  0.788534450000000 ]    mass: 180.947880    reduced_to: 14  - symbol: Ta # 15    coordinates: [  0.802642780000000,  0.502700800000000,  0.288534450000000 ]    mass: 180.947880    reduced_to: 15  - symbol: Ta # 16    coordinates: [  0.802642780000000,  0.997299200000000,  0.288534450000000 ]    mass: 180.947880    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.010116540000000,  0.048711850000000,  0.842294100000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.010116540000000,  0.451288150000000,  0.842294100000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.073370170000000,  0.750000000000000,  0.971140690000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.111346300000000,  0.039987650000000,  0.331740070000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.111346300000000,  0.460012350000000,  0.331740070000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.152608890000000,  0.250000000000000,  0.665217690000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.198654810000000,  0.750000000000000,  0.690443660000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.202374660000000,  0.531251160000000,  0.535251680000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.202374660000000,  0.968748840000000,  0.535251680000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.297625340000000,  0.031251160000000,  0.035251680000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.297625340000000,  0.468748840000000,  0.035251680000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.301345190000000,  0.250000000000000,  0.190443660000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.347391110000000,  0.750000000000000,  0.165217690000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.388653700000000,  0.539987650000000,  0.831740070000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.388653700000000,  0.960012350000000,  0.831740070000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.426629830000000,  0.250000000000000,  0.471140690000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.489883460000000,  0.548711850000000,  0.342294100000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.489883460000000,  0.951288150000000,  0.342294100000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.510116540000000,  0.048711850000000,  0.657705900000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.510116540000000,  0.451288150000000,  0.657705900000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.573370170000000,  0.750000000000000,  0.528859310000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.611346300000000,  0.039987650000000,  0.168259930000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.611346300000000,  0.460012350000000,  0.168259930000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.652608890000000,  0.250000000000000,  0.834782310000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.698654810000000,  0.750000000000000,  0.809556340000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.702374660000000,  0.531251160000000,  0.964748320000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.702374660000000,  0.968748840000000,  0.964748320000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.797625340000000,  0.031251160000000,  0.464748320000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.797625340000000,  0.468748840000000,  0.464748320000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.801345190000000,  0.250000000000000,  0.309556340000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.847391110000000,  0.750000000000000,  0.334782310000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.888653700000000,  0.539987650000000,  0.668259930000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.888653700000000,  0.960012350000000,  0.668259930000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.926629830000000,  0.250000000000000,  0.028859310000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.989883460000000,  0.548711850000000,  0.157705900000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.989883460000000,  0.951288150000000,  0.157705900000000 ]    mass: 15.999400    reduced_to: 52supercell:  lattice:  - [    12.777041519999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.570365890000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.429938140000001 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.029443115000000,  0.250000000000000,  0.466702970000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 2    coordinates: [  0.529443115000000,  0.250000000000000,  0.466702970000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 3    coordinates: [  0.220556885000000,  0.750000000000000,  0.966702970000000 ]    mass: 88.905850    reduced_to: 3  - symbol: Y  # 4    coordinates: [  0.720556885000000,  0.750000000000000,  0.966702970000000 ]    mass: 88.905850    reduced_to: 3  - symbol: Y  # 5    coordinates: [  0.279443115000000,  0.250000000000000,  0.033297030000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 6    coordinates: [  0.779443115000000,  0.250000000000000,  0.033297030000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 7    coordinates: [  0.470556885000000,  0.750000000000000,  0.533297030000000 ]    mass: 88.905850    reduced_to: 7  - symbol: Y  # 8    coordinates: [  0.970556885000000,  0.750000000000000,  0.533297030000000 ]    mass: 88.905850    reduced_to: 7  - symbol: Ta # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 9  - symbol: Ta # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 9  - symbol: Ta # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 11  - symbol: Ta # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 11  - symbol: Ta # 13    coordinates: [  0.098678610000000,  0.002700800000000,  0.711465550000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 14    coordinates: [  0.598678610000000,  0.002700800000000,  0.711465550000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 15    coordinates: [  0.098678610000000,  0.497299200000000,  0.711465550000000 ]    mass: 180.947880    reduced_to: 15  - symbol: Ta # 16    coordinates: [  0.598678610000000,  0.497299200000000,  0.711465550000000 ]    mass: 180.947880    reduced_to: 15  - symbol: Ta # 17    coordinates: [  0.151321390000000,  0.502700800000000,  0.211465550000000 ]    mass: 180.947880    reduced_to: 17  - symbol: Ta # 18    coordinates: [  0.651321390000000,  0.502700800000000,  0.211465550000000 ]    mass: 180.947880    reduced_to: 17  - symbol: Ta # 19    coordinates: [  0.151321390000000,  0.997299200000000,  0.211465550000000 ]    mass: 180.947880    reduced_to: 19  - symbol: Ta # 20    coordinates: [  0.651321390000000,  0.997299200000000,  0.211465550000000 ]    mass: 180.947880    reduced_to: 19  - symbol: Ta # 21    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 21  - symbol: Ta # 22    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 21  - symbol: Ta # 23    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 23  - symbol: Ta # 24    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 23  - symbol: Ta # 25    coordinates: [  0.348678610000000,  0.002700800000000,  0.788534450000000 ]    mass: 180.947880    reduced_to: 25  - symbol: Ta # 26    coordinates: [  0.848678610000000,  0.002700800000000,  0.788534450000000 ]    mass: 180.947880    reduced_to: 25  - symbol: Ta # 27    coordinates: [  0.348678610000000,  0.497299200000000,  0.788534450000000 ]    mass: 180.947880    reduced_to: 27  - 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