# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7e18480f-a175-48b3-a381-9562da7a85b5/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 LaTa3O9 / Pnma (62) / materials id 5308](https://mdr.nims.go.jp/datasets/df0b700b-6b39-4844-b278-946819e55181)

## 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:  - [     6.546564940000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.686600090000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.509708460000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.205193200000000,  0.750000000000000,  0.700932440000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.705193200000000,  0.750000000000000,  0.799067560000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.794806800000000,  0.250000000000000,  0.299067560000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.294806800000000,  0.250000000000000,  0.200932440000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.813711430000000,  0.750000000000000,  0.321108920000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.313711430000000,  0.750000000000000,  0.178891080000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.186288570000000,  0.250000000000000,  0.678891080000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.686288570000000,  0.250000000000000,  0.821108920000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.563670670000000,  0.750000000000000,  0.521423530000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.063670670000000,  0.750000000000000,  0.978576470000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.436329330000000,  0.250000000000000,  0.478576470000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.936329330000000,  0.250000000000000,  0.021423530000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.093211760000000,  0.478829540000000,  0.333953340000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.593211760000000,  0.021170460000000,  0.166046660000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.906788240000000,  0.978829540000000,  0.666046660000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.406788240000000,  0.521170460000000,  0.833953340000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.286752180000000,  0.472757870000000,  0.041709830000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.786752180000000,  0.027242130000000,  0.458290170000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.713247820000000,  0.972757870000000,  0.958290170000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.213247820000000,  0.527242130000000,  0.541709830000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.713247820000000,  0.527242130000000,  0.958290170000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.213247820000000,  0.972757870000000,  0.541709830000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.286752180000000,  0.027242130000000,  0.041709830000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.786752180000000,  0.472757870000000,  0.458290170000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.024546120000000,  0.465203040000000,  0.843136930000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.524546120000000,  0.034796960000000,  0.656863070000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.975453880000000,  0.965203040000000,  0.156863070000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.475453880000000,  0.534796960000000,  0.343136930000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.975453880000000,  0.534796960000000,  0.156863070000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.475453880000000,  0.965203040000000,  0.343136930000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.024546120000000,  0.034796960000000,  0.843136930000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.524546120000000,  0.465203040000000,  0.656863070000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.593211760000000,  0.478829540000000,  0.166046660000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.093211760000000,  0.021170460000000,  0.333953340000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.406788240000000,  0.978829540000000,  0.833953340000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.906788240000000,  0.521170460000000,  0.666046660000000 ]    mass: 15.999400  - symbol: La # 37    coordinates: [  0.050734260000000,  0.250000000000000,  0.474716660000000 ]    mass: 138.905470  - symbol: La # 38    coordinates: [  0.550734260000000,  0.250000000000000,  0.025283340000000 ]    mass: 138.905470  - symbol: La # 39    coordinates: [  0.949265740000000,  0.750000000000000,  0.525283340000000 ]    mass: 138.905470  - symbol: La # 40    coordinates: [  0.449265740000000,  0.750000000000000,  0.974716660000000 ]    mass: 138.905470  - symbol: Ta # 41    coordinates: [  0.785156540000000,  0.502263310000000,  0.285272710000000 ]    mass: 180.947880  - symbol: Ta # 42    coordinates: [  0.285156540000000,  0.997736690000000,  0.214727290000000 ]    mass: 180.947880  - symbol: Ta # 43    coordinates: [  0.214843460000000,  0.002263310000000,  0.714727290000000 ]    mass: 180.947880  - symbol: Ta # 44    coordinates: [  0.714843460000000,  0.497736690000000,  0.785272710000000 ]    mass: 180.947880  - symbol: Ta # 45    coordinates: [  0.214843460000000,  0.497736690000000,  0.714727290000000 ]    mass: 180.947880  - symbol: Ta # 46    coordinates: [  0.714843460000000,  0.002263310000000,  0.785272710000000 ]    mass: 180.947880  - symbol: Ta # 47    coordinates: [  0.785156540000000,  0.997736690000000,  0.285272710000000 ]    mass: 180.947880  - symbol: Ta # 48    coordinates: [  0.285156540000000,  0.502263310000000,  0.214727290000000 ]    mass: 180.947880  - symbol: Ta # 49    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 180.947880  - symbol: Ta # 50    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880  - symbol: Ta # 51    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880  - symbol: Ta # 52    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880  reciprocal_lattice: # without 2pi  - [     0.152751864399897,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.130096530103207,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.079937914076696 ] # c*unit_cell:  lattice:  - [     6.546564940000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.686600090000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.509708460000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.205193200000000,  0.750000000000000,  0.700932440000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.705193200000000,  0.750000000000000,  0.799067560000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.794806800000000,  0.250000000000000,  0.299067560000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.294806800000000,  0.250000000000000,  0.200932440000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.813711430000000,  0.750000000000000,  0.321108920000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.313711430000000,  0.750000000000000,  0.178891080000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.186288570000000,  0.250000000000000,  0.678891080000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.686288570000000,  0.250000000000000,  0.821108920000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.563670670000000,  0.750000000000000,  0.521423530000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.063670670000000,  0.750000000000000,  0.978576470000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.436329330000000,  0.250000000000000,  0.478576470000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.936329330000000,  0.250000000000000,  0.021423530000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.093211760000000,  0.478829540000000,  0.333953340000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.593211760000000,  0.021170460000000,  0.166046660000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.906788240000000,  0.978829540000000,  0.666046660000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.406788240000000,  0.521170460000000,  0.833953340000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.286752180000000,  0.472757870000000,  0.041709830000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.786752180000000,  0.027242130000000,  0.458290170000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.713247820000000,  0.972757870000000,  0.958290170000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.213247820000000,  0.527242130000000,  0.541709830000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.713247820000000,  0.527242130000000,  0.958290170000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.213247820000000,  0.972757870000000,  0.541709830000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.286752180000000,  0.027242130000000,  0.041709830000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.786752180000000,  0.472757870000000,  0.458290170000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.024546120000000,  0.465203040000000,  0.843136930000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.524546120000000,  0.034796960000000,  0.656863070000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.975453880000000,  0.965203040000000,  0.156863070000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.475453880000000,  0.534796960000000,  0.343136930000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.975453880000000,  0.534796960000000,  0.156863070000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.475453880000000,  0.965203040000000,  0.343136930000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.024546120000000,  0.034796960000000,  0.843136930000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.524546120000000,  0.465203040000000,  0.656863070000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.593211760000000,  0.478829540000000,  0.166046660000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.093211760000000,  0.021170460000000,  0.333953340000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.406788240000000,  0.978829540000000,  0.833953340000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.906788240000000,  0.521170460000000,  0.666046660000000 ]    mass: 15.999400    reduced_to: 36  - symbol: La # 37    coordinates: [  0.050734260000000,  0.250000000000000,  0.474716660000000 ]    mass: 138.905470    reduced_to: 37  - symbol: La # 38    coordinates: [  0.550734260000000,  0.250000000000000,  0.025283340000000 ]    mass: 138.905470    reduced_to: 38  - symbol: La # 39    coordinates: [  0.949265740000000,  0.750000000000000,  0.525283340000000 ]    mass: 138.905470    reduced_to: 39  - symbol: La # 40    coordinates: [  0.449265740000000,  0.750000000000000,  0.974716660000000 ]    mass: 138.905470    reduced_to: 40  - symbol: Ta # 41    coordinates: [  0.785156540000000,  0.502263310000000,  0.285272710000000 ]    mass: 180.947880    reduced_to: 41  - symbol: Ta # 42    coordinates: [  0.285156540000000,  0.997736690000000,  0.214727290000000 ]    mass: 180.947880    reduced_to: 42  - symbol: Ta # 43    coordinates: [  0.214843460000000,  0.002263310000000,  0.714727290000000 ]    mass: 180.947880    reduced_to: 43  - symbol: Ta # 44    coordinates: [  0.714843460000000,  0.497736690000000,  0.785272710000000 ]    mass: 180.947880    reduced_to: 44  - symbol: Ta # 45    coordinates: [  0.214843460000000,  0.497736690000000,  0.714727290000000 ]    mass: 180.947880    reduced_to: 45  - symbol: Ta # 46    coordinates: [  0.714843460000000,  0.002263310000000,  0.785272710000000 ]    mass: 180.947880    reduced_to: 46  - symbol: Ta # 47    coordinates: [  0.785156540000000,  0.997736690000000,  0.285272710000000 ]    mass: 180.947880    reduced_to: 47  - symbol: Ta # 48    coordinates: [  0.285156540000000,  0.502263310000000,  0.214727290000000 ]    mass: 180.947880    reduced_to: 48  - symbol: Ta # 49    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 49  - symbol: Ta # 50    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 50  - symbol: Ta # 51    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 51  - symbol: Ta # 52    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 52supercell:  lattice:  - [    13.093129879999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.686600090000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.509708460000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.102596600000000,  0.750000000000000,  0.700932440000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.602596600000000,  0.750000000000000,  0.700932440000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.352596600000000,  0.750000000000000,  0.799067560000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.852596600000000,  0.750000000000000,  0.799067560000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.397403400000000,  0.250000000000000,  0.299067560000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.897403400000000,  0.250000000000000,  0.299067560000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.147403400000000,  0.250000000000000,  0.200932440000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.647403400000000,  0.250000000000000,  0.200932440000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.406855715000000,  0.750000000000000,  0.321108920000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.906855715000000,  0.750000000000000,  0.321108920000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.156855715000000,  0.750000000000000,  0.178891080000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.656855715000000,  0.750000000000000,  0.178891080000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.093144285000000,  0.250000000000000,  0.678891080000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.593144285000000,  0.250000000000000,  0.678891080000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.343144285000000,  0.250000000000000,  0.821108920000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.843144285000000,  0.250000000000000,  0.821108920000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.281835335000000,  0.750000000000000,  0.521423530000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.781835335000000,  0.750000000000000,  0.521423530000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.031835335000000,  0.750000000000000,  0.978576470000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.531835335000000,  0.750000000000000,  0.978576470000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.218164665000000,  0.250000000000000,  0.478576470000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.718164665000000,  0.250000000000000,  0.478576470000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.468164665000000,  0.250000000000000,  0.021423530000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.968164665000000,  0.250000000000000,  0.021423530000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.046605880000000,  0.478829540000000,  0.333953340000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.546605880000000,  0.478829540000000,  0.333953340000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.296605880000000,  0.021170460000000,  0.166046660000000 ]    mass: 15.999400    reduced_to: 27  - 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