# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f5819730-48a9-4b3b-861e-cac7d8bf2e4a/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 Tm3TaO7 / Pnma (62) / materials id 779096](https://mdr.nims.go.jp/datasets/13324359-24e6-4c08-998f-954a8261e7b2)

## 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:  - [     7.255262990000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.328378620000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.382596020000000 ] # c  points:  - symbol: Tm # 1    coordinates: [  0.982668120000000,  0.250000000000000,  0.203713560000000 ]    mass: 168.934210  - symbol: Tm # 2    coordinates: [  0.748587050000000,  0.522263280000000,  0.035004790000000 ]    mass: 168.934210  - symbol: Tm # 3    coordinates: [  0.748587050000000,  0.977736720000000,  0.035004790000000 ]    mass: 168.934210  - symbol: Tm # 4    coordinates: [  0.751412950000000,  0.022263280000000,  0.535004790000000 ]    mass: 168.934210  - symbol: Tm # 5    coordinates: [  0.751412950000000,  0.477736720000000,  0.535004790000000 ]    mass: 168.934210  - symbol: Tm # 6    coordinates: [  0.517331880000000,  0.750000000000000,  0.703713560000000 ]    mass: 168.934210  - symbol: Tm # 7    coordinates: [  0.482668120000000,  0.250000000000000,  0.296286440000000 ]    mass: 168.934210  - symbol: Tm # 8    coordinates: [  0.248587050000000,  0.522263280000000,  0.464995210000000 ]    mass: 168.934210  - symbol: Tm # 9    coordinates: [  0.248587050000000,  0.977736720000000,  0.464995210000000 ]    mass: 168.934210  - symbol: Tm # 10    coordinates: [  0.251412950000000,  0.022263280000000,  0.964995210000000 ]    mass: 168.934210  - symbol: Tm # 11    coordinates: [  0.251412950000000,  0.477736720000000,  0.964995210000000 ]    mass: 168.934210  - symbol: Tm # 12    coordinates: [  0.017331880000000,  0.750000000000000,  0.796286440000000 ]    mass: 168.934210  - symbol: Ta # 13    coordinates: [  0.003228810000000,  0.750000000000000,  0.248831210000000 ]    mass: 180.947880  - symbol: Ta # 14    coordinates: [  0.496771190000000,  0.250000000000000,  0.748831210000000 ]    mass: 180.947880  - symbol: Ta # 15    coordinates: [  0.503228810000000,  0.750000000000000,  0.251168790000000 ]    mass: 180.947880  - symbol: Ta # 16    coordinates: [  0.996771190000000,  0.250000000000000,  0.751168790000000 ]    mass: 180.947880  - symbol: O  # 17    coordinates: [  0.959136760000000,  0.123753940000000,  0.957639090000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.959136760000000,  0.376246060000000,  0.957639090000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.955035880000000,  0.607055240000000,  0.408381860000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.955035880000000,  0.892944760000000,  0.408381860000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.751306840000000,  0.250000000000000,  0.651435630000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.739948180000000,  0.116297820000000,  0.268894580000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.739948180000000,  0.383702180000000,  0.268894580000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.760051820000000,  0.616297820000000,  0.768894580000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.760051820000000,  0.883702180000000,  0.768894580000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.748693160000000,  0.750000000000000,  0.151435630000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.544964120000000,  0.107055240000000,  0.908381860000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.544964120000000,  0.392944760000000,  0.908381860000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.540863240000000,  0.623753940000000,  0.457639090000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.540863240000000,  0.876246060000000,  0.457639090000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.459136760000000,  0.123753940000000,  0.542360910000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.459136760000000,  0.376246060000000,  0.542360910000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.455035880000000,  0.607055240000000,  0.091618140000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.455035880000000,  0.892944760000000,  0.091618140000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.251306840000000,  0.250000000000000,  0.848564370000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.239948180000000,  0.116297820000000,  0.231105420000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.239948180000000,  0.383702180000000,  0.231105420000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.260051820000000,  0.616297820000000,  0.731105420000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.260051820000000,  0.883702180000000,  0.731105420000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.248693160000000,  0.750000000000000,  0.348564370000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.044964120000000,  0.107055240000000,  0.591618140000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.044964120000000,  0.392944760000000,  0.591618140000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.040863240000000,  0.623753940000000,  0.042360910000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.040863240000000,  0.876246060000000,  0.042360910000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.137830978887783,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.096820617910307,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.135453707244840 ] # c*unit_cell:  lattice:  - [     7.255262990000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.328378620000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.382596020000000 ] # c  points:  - symbol: Tm # 1    coordinates: [  0.982668120000000,  0.250000000000000,  0.203713560000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 2    coordinates: [  0.748587050000000,  0.522263280000000,  0.035004790000000 ]    mass: 168.934210    reduced_to: 2  - symbol: Tm # 3    coordinates: [  0.748587050000000,  0.977736720000000,  0.035004790000000 ]    mass: 168.934210    reduced_to: 3  - symbol: Tm # 4    coordinates: [  0.751412950000000,  0.022263280000000,  0.535004790000000 ]    mass: 168.934210    reduced_to: 4  - symbol: Tm # 5    coordinates: [  0.751412950000000,  0.477736720000000,  0.535004790000000 ]    mass: 168.934210    reduced_to: 5  - symbol: Tm # 6    coordinates: [  0.517331880000000,  0.750000000000000,  0.703713560000000 ]    mass: 168.934210    reduced_to: 6  - symbol: Tm # 7    coordinates: [  0.482668120000000,  0.250000000000000,  0.296286440000000 ]    mass: 168.934210    reduced_to: 7  - symbol: Tm # 8    coordinates: [  0.248587050000000,  0.522263280000000,  0.464995210000000 ]    mass: 168.934210    reduced_to: 8  - symbol: Tm # 9    coordinates: [  0.248587050000000,  0.977736720000000,  0.464995210000000 ]    mass: 168.934210    reduced_to: 9  - symbol: Tm # 10    coordinates: [  0.251412950000000,  0.022263280000000,  0.964995210000000 ]    mass: 168.934210    reduced_to: 10  - symbol: Tm # 11    coordinates: [  0.251412950000000,  0.477736720000000,  0.964995210000000 ]    mass: 168.934210    reduced_to: 11  - symbol: Tm # 12    coordinates: [  0.017331880000000,  0.750000000000000,  0.796286440000000 ]    mass: 168.934210    reduced_to: 12  - symbol: Ta # 13    coordinates: [  0.003228810000000,  0.750000000000000,  0.248831210000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 14    coordinates: [  0.496771190000000,  0.250000000000000,  0.748831210000000 ]    mass: 180.947880    reduced_to: 14  - symbol: Ta # 15    coordinates: [  0.503228810000000,  0.750000000000000,  0.251168790000000 ]    mass: 180.947880    reduced_to: 15  - symbol: Ta # 16    coordinates: [  0.996771190000000,  0.250000000000000,  0.751168790000000 ]    mass: 180.947880    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.959136760000000,  0.123753940000000,  0.957639090000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.959136760000000,  0.376246060000000,  0.957639090000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.955035880000000,  0.607055240000000,  0.408381860000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.955035880000000,  0.892944760000000,  0.408381860000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.751306840000000,  0.250000000000000,  0.651435630000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.739948180000000,  0.116297820000000,  0.268894580000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.739948180000000,  0.383702180000000,  0.268894580000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.760051820000000,  0.616297820000000,  0.768894580000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.760051820000000,  0.883702180000000,  0.768894580000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.748693160000000,  0.750000000000000,  0.151435630000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.544964120000000,  0.107055240000000,  0.908381860000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.544964120000000,  0.392944760000000,  0.908381860000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.540863240000000,  0.623753940000000,  0.457639090000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.540863240000000,  0.876246060000000,  0.457639090000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.459136760000000,  0.123753940000000,  0.542360910000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.459136760000000,  0.376246060000000,  0.542360910000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.455035880000000,  0.607055240000000,  0.091618140000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.455035880000000,  0.892944760000000,  0.091618140000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.251306840000000,  0.250000000000000,  0.848564370000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.239948180000000,  0.116297820000000,  0.231105420000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.239948180000000,  0.383702180000000,  0.231105420000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.260051820000000,  0.616297820000000,  0.731105420000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.260051820000000,  0.883702180000000,  0.731105420000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.248693160000000,  0.750000000000000,  0.348564370000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.044964120000000,  0.107055240000000,  0.591618140000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.044964120000000,  0.392944760000000,  0.591618140000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.040863240000000,  0.623753940000000,  0.042360910000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.040863240000000,  0.876246060000000,  0.042360910000000 ]    mass: 15.999400    reduced_to: 44supercell:  lattice:  - [    14.510525980000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.328378620000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.382596020000000 ] # c  points:  - symbol: Tm # 1    coordinates: [  0.491334060000000,  0.250000000000000,  0.203713560000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 2    coordinates: [  0.991334060000000,  0.250000000000000,  0.203713560000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 3    coordinates: [  0.374293525000000,  0.522263280000000,  0.035004790000000 ]    mass: 168.934210    reduced_to: 3  - symbol: Tm # 4    coordinates: [  0.874293525000000,  0.522263280000000,  0.035004790000000 ]    mass: 168.934210    reduced_to: 3  - symbol: Tm # 5    coordinates: [  0.374293525000000,  0.977736720000000,  0.035004790000000 ]    mass: 168.934210    reduced_to: 5  - symbol: Tm # 6    coordinates: [  0.874293525000000,  0.977736720000000,  0.035004790000000 ]    mass: 168.934210    reduced_to: 5  - symbol: Tm # 7    coordinates: [  0.375706475000000,  0.022263280000000,  0.535004790000000 ]    mass: 168.934210    reduced_to: 7  - symbol: Tm # 8    coordinates: [  0.875706475000000,  0.022263280000000,  0.535004790000000 ]    mass: 168.934210    reduced_to: 7  - symbol: Tm # 9    coordinates: [  0.375706475000000,  0.477736720000000,  0.535004790000000 ]    mass: 168.934210    reduced_to: 9  - symbol: Tm # 10    coordinates: [  0.875706475000000,  0.477736720000000,  0.535004790000000 ]    mass: 168.934210    reduced_to: 9  - symbol: Tm # 11    coordinates: [  0.258665940000000,  0.750000000000000,  0.703713560000000 ]    mass: 168.934210    reduced_to: 11  - symbol: Tm # 12    coordinates: [  0.758665940000000,  0.750000000000000,  0.703713560000000 ]    mass: 168.934210    reduced_to: 11  - symbol: Tm # 13    coordinates: [  0.241334060000000,  0.250000000000000,  0.296286440000000 ]    mass: 168.934210    reduced_to: 13  - symbol: Tm # 14    coordinates: [  0.741334060000000,  0.250000000000000,  0.296286440000000 ]    mass: 168.934210    reduced_to: 13  - symbol: Tm # 15    coordinates: [  0.124293525000000,  0.522263280000000,  0.464995210000000 ]    mass: 168.934210    reduced_to: 15  - symbol: Tm # 16    coordinates: [  0.624293525000000,  0.522263280000000,  0.464995210000000 ]    mass: 168.934210    reduced_to: 15  - symbol: Tm # 17    coordinates: [  0.124293525000000,  0.977736720000000,  0.464995210000000 ]    mass: 168.934210    reduced_to: 17  - symbol: Tm # 18    coordinates: [  0.624293525000000,  0.977736720000000,  0.464995210000000 ]    mass: 168.934210    reduced_to: 17  - symbol: Tm # 19    coordinates: [  0.125706475000000,  0.022263280000000,  0.964995210000000 ]    mass: 168.934210    reduced_to: 19  - symbol: Tm # 20    coordinates: [  0.625706475000000,  0.022263280000000,  0.964995210000000 ]    mass: 168.934210    reduced_to: 19  - symbol: Tm # 21    coordinates: [  0.125706475000000,  0.477736720000000,  0.964995210000000 ]    mass: 168.934210    reduced_to: 21  - symbol: Tm # 22    coordinates: [  0.625706475000000,  0.477736720000000,  0.964995210000000 ]    mass: 168.934210    reduced_to: 21  - symbol: Tm # 23    coordinates: [  0.008665940000000,  0.750000000000000,  0.796286440000000 ]    mass: 168.934210    reduced_to: 23  - symbol: Tm # 24    coordinates: [  0.508665940000000,  0.750000000000000,  0.796286440000000 ]    mass: 168.934210    reduced_to: 23  - symbol: Ta # 25    coordinates: [  0.001614405000000,  0.750000000000000,  0.248831210000000 ]    mass: 180.947880    reduced_to: 25  - symbol: Ta # 26    coordinates: [  0.501614405000000,  0.750000000000000,  0.248831210000000 ]    mass: 180.947880    reduced_to: 25  - symbol: Ta # 27    coordinates: [  0.248385595000000,  0.250000000000000,  0.748831210000000 ]    mass: 180.947880    reduced_to: 27  - symbol: Ta # 28    coordinates: [  0.748385595000000,  0.250000000000000,  0.748831210000000 ]    mass: 180.947880    reduced_to: 27  - symbol: Ta # 29    coordinates: [  0.251614405000000,  0.750000000000000,  0.251168790000000 ]    mass: 180.947880    reduced_to: 29  - symbol: Ta # 30    coordinates: [  0.751614405000000,  0.750000000000000,  0.251168790000000 ]    mass: 180.947880    reduced_to: 29  - symbol: Ta # 31    coordinates: [  0.498385595000000,  0.250000000000000,  0.751168790000000 ]    mass: 180.947880    reduced_to: 31  - symbol: Ta # 32    coordinates: [  0.998385595000000,  0.250000000000000,  0.751168790000000 ]    mass: 180.947880    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.479568380000000,  0.123753940000000,  0.957639090000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.979568380000000,  0.123753940000000,  0.957639090000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.479568380000000,  0.376246060000000,  0.957639090000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.979568380000000,  0.376246060000000,  0.957639090000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.477517940000000,  0.607055240000000,  0.408381860000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.977517940000000,  0.607055240000000,  0.408381860000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.477517940000000,  0.892944760000000,  0.408381860000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.977517940000000,  0.892944760000000,  0.408381860000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.375653420000000,  0.250000000000000,  0.651435630000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.875653420000000,  0.250000000000000,  0.651435630000000 ]    mass: 15.999400    reduced_to: 41  - 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