# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dc28190b-1072-4d55-9a90-1c864935d7b8/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 Sm3TaO7 / Cmcm (63) / materials id 755941](https://mdr.nims.go.jp/datasets/f17749e2-f089-4436-afb9-65752777a266)

## 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: "Cmcm"  number: 63  Hall_symbol: "-C 2c 2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.373697670000000,    -3.680909690000000,     0.000000000000000 ] # a  - [     5.373697670000000,     3.680909690000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.559739860000000 ] # c  points:  - symbol: Sm # 1    coordinates: [  0.478528180000000,  0.068245920000000,  0.250000000000000 ]    mass: 150.360000  - symbol: Sm # 2    coordinates: [  0.068245920000000,  0.478528180000000,  0.750000000000000 ]    mass: 150.360000  - symbol: Sm # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 150.360000  - symbol: Sm # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 150.360000  - symbol: Sm # 5    coordinates: [  0.521471820000000,  0.931754080000000,  0.750000000000000 ]    mass: 150.360000  - symbol: Sm # 6    coordinates: [  0.931754080000000,  0.521471820000000,  0.250000000000000 ]    mass: 150.360000  - symbol: Ta # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 180.947880  - symbol: Ta # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880  - symbol: O  # 9    coordinates: [  0.107936850000000,  0.154097250000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.154097250000000,  0.107936850000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.181552450000000,  0.562615110000000,  0.036349810000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.181552450000000,  0.562615110000000,  0.463650190000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.562615110000000,  0.181552450000000,  0.963650190000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.562615110000000,  0.181552450000000,  0.536349810000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.424169310000000,  0.575830690000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.575830690000000,  0.424169310000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.437384890000000,  0.818447550000000,  0.036349810000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.818447550000000,  0.437384890000000,  0.536349810000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.818447550000000,  0.437384890000000,  0.963650190000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.437384890000000,  0.818447550000000,  0.463650190000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.892063150000000,  0.845902750000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.845902750000000,  0.892063150000000,  0.250000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.093045800248751,    -0.135835986782930,     0.000000000000000 ] # a*  - [     0.093045800248751,     0.135835986782930,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.132279684026059 ] # c*unit_cell:  lattice:  - [    10.747395340000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.361819380000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.559739860000000 ] # c  points:  - symbol: Sm # 1    coordinates: [  0.773387050000000,  0.294858870000000,  0.250000000000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 2    coordinates: [  0.773387050000000,  0.705141130000000,  0.750000000000000 ]    mass: 150.360000    reduced_to: 2  - symbol: Sm # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 150.360000    reduced_to: 3  - symbol: Sm # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 150.360000    reduced_to: 4  - symbol: Sm # 5    coordinates: [  0.226612950000000,  0.705141130000000,  0.750000000000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 6    coordinates: [  0.226612950000000,  0.294858870000000,  0.250000000000000 ]    mass: 150.360000    reduced_to: 6  - symbol: Sm # 7    coordinates: [  0.273387050000000,  0.794858870000000,  0.250000000000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 8    coordinates: [  0.273387050000000,  0.205141130000000,  0.750000000000000 ]    mass: 150.360000    reduced_to: 2  - symbol: Sm # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 150.360000    reduced_to: 3  - symbol: Sm # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 150.360000    reduced_to: 4  - symbol: Sm # 11    coordinates: [  0.726612950000000,  0.205141130000000,  0.750000000000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 12    coordinates: [  0.726612950000000,  0.794858870000000,  0.250000000000000 ]    mass: 150.360000    reduced_to: 6  - symbol: Ta # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 14    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 14  - symbol: Ta # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 16    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 14  - symbol: O  # 17    coordinates: [  0.631017050000000,  0.523080200000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.631017050000000,  0.476919800000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.872083780000000,  0.690531330000000,  0.036349810000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.872083780000000,  0.690531330000000,  0.463650190000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.872083780000000,  0.309468670000000,  0.963650190000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.872083780000000,  0.309468670000000,  0.536349810000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.575830690000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.424169310000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.127916220000000,  0.690531330000000,  0.036349810000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.127916220000000,  0.309468670000000,  0.536349810000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.127916220000000,  0.309468670000000,  0.963650190000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.127916220000000,  0.690531330000000,  0.463650190000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.368982950000000,  0.476919800000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.368982950000000,  0.523080200000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.131017050000000,  0.023080200000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 32    coordinates: [  0.131017050000000,  0.976919800000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 33    coordinates: [  0.372083780000000,  0.190531330000000,  0.036349810000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 34    coordinates: [  0.372083780000000,  0.190531330000000,  0.463650190000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 35    coordinates: [  0.372083780000000,  0.809468670000000,  0.963650190000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 36    coordinates: [  0.372083780000000,  0.809468670000000,  0.536349810000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 37    coordinates: [  0.500000000000000,  0.075830690000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 38    coordinates: [  0.500000000000000,  0.924169310000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 39    coordinates: [  0.627916220000000,  0.190531330000000,  0.036349810000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 40    coordinates: [  0.627916220000000,  0.809468670000000,  0.536349810000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 41    coordinates: [  0.627916220000000,  0.809468670000000,  0.963650190000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 42    coordinates: [  0.627916220000000,  0.190531330000000,  0.463650190000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 43    coordinates: [  0.868982950000000,  0.976919800000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 44    coordinates: [  0.868982950000000,  0.023080200000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 30supercell:  lattice:  - [    10.747395340000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.723638760000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.559739860000000 ] # c  points:  - symbol: Sm # 1    coordinates: [  0.773387050000000,  0.147429435000000,  0.250000000000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 2    coordinates: [  0.773387050000000,  0.647429435000000,  0.250000000000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 3    coordinates: [  0.773387050000000,  0.352570565000000,  0.750000000000000 ]    mass: 150.360000    reduced_to: 3  - symbol: Sm # 4    coordinates: [  0.773387050000000,  0.852570565000000,  0.750000000000000 ]    mass: 150.360000    reduced_to: 3  - symbol: Sm # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 150.360000    reduced_to: 7  - symbol: Sm # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 150.360000    reduced_to: 7  - symbol: Sm # 9    coordinates: [  0.226612950000000,  0.352570565000000,  0.750000000000000 ]    mass: 150.360000    reduced_to: 9  - symbol: Sm # 10    coordinates: [  0.226612950000000,  0.852570565000000,  0.750000000000000 ]    mass: 150.360000    reduced_to: 9  - symbol: Sm # 11    coordinates: [  0.226612950000000,  0.147429435000000,  0.250000000000000 ]    mass: 150.360000    reduced_to: 11  - symbol: Sm # 12    coordinates: [  0.226612950000000,  0.647429435000000,  0.250000000000000 ]    mass: 150.360000    reduced_to: 11  - symbol: Sm # 13    coordinates: [  0.273387050000000,  0.397429435000000,  0.250000000000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 14    coordinates: [  0.273387050000000,  0.897429435000000,  0.250000000000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 15    coordinates: [  0.273387050000000,  0.102570565000000,  0.750000000000000 ]    mass: 150.360000    reduced_to: 3  - symbol: Sm # 16    coordinates: [  0.273387050000000,  0.602570565000000,  0.750000000000000 ]    mass: 150.360000    reduced_to: 3  - symbol: Sm # 17    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 18    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 19    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 150.360000    reduced_to: 7  - symbol: Sm # 20    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 150.360000    reduced_to: 7  - symbol: Sm # 21    coordinates: [  0.726612950000000,  0.102570565000000,  0.750000000000000 ]    mass: 150.360000    reduced_to: 9  - symbol: Sm # 22    coordinates: [  0.726612950000000,  0.602570565000000,  0.750000000000000 ]    mass: 150.360000    reduced_to: 9  - symbol: Sm # 23    coordinates: [  0.726612950000000,  0.397429435000000,  0.250000000000000 ]    mass: 150.360000    reduced_to: 11  - symbol: Sm # 24    coordinates: [  0.726612950000000,  0.897429435000000,  0.250000000000000 ]    mass: 150.360000    reduced_to: 11  - symbol: Ta # 25    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 25  - symbol: Ta # 26    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 25  - symbol: Ta # 27    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 27  - symbol: Ta # 28    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 27  - symbol: Ta # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 25  - symbol: Ta # 30    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 25  - symbol: Ta # 31    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 27  - symbol: Ta # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 27  - symbol: O  # 33    coordinates: [  0.631017050000000,  0.261540100000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.631017050000000,  0.761540100000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.631017050000000,  0.238459900000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.631017050000000,  0.738459900000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.872083780000000,  0.345265665000000,  0.036349810000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.872083780000000,  0.845265665000000,  0.036349810000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.872083780000000,  0.345265665000000,  0.463650190000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.872083780000000,  0.845265665000000,  0.463650190000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.872083780000000,  0.154734335000000,  0.963650190000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.872083780000000,  0.654734335000000,  0.963650190000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.872083780000000,  0.154734335000000,  0.536349810000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.872083780000000,  0.654734335000000,  0.536349810000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.000000000000000,  0.287915345000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.000000000000000,  0.787915345000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.000000000000000,  0.212084655000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.000000000000000,  0.712084655000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.127916220000000,  0.345265665000000,  0.036349810000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.127916220000000,  0.845265665000000,  0.036349810000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.127916220000000,  0.154734335000000,  0.536349810000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.127916220000000,  0.654734335000000,  0.536349810000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.127916220000000,  0.154734335000000,  0.963650190000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.127916220000000,  0.654734335000000,  0.963650190000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.127916220000000,  0.345265665000000,  0.463650190000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.127916220000000,  0.845265665000000,  0.463650190000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.368982950000000,  0.238459900000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.368982950000000,  0.738459900000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.368982950000000,  0.261540100000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.368982950000000,  0.761540100000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 59  - 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