# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f14b536b-4048-4d8b-8c4d-4e000b4dbb0c/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 Sm2TiO5 / Pnma (62) / materials id 770806](https://mdr.nims.go.jp/datasets/f8617c5f-170f-423d-9cb0-3365841c5e26)

## 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:- [   1,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    10.531657170000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.757275089999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.345706030000001 ] # c  points:  - symbol: Sm # 1    coordinates: [  0.109936380000000,  0.250000000000000,  0.777827540000000 ]    mass: 150.360000  - symbol: Sm # 2    coordinates: [  0.137116070000000,  0.250000000000000,  0.444157880000000 ]    mass: 150.360000  - symbol: Sm # 3    coordinates: [  0.362883930000000,  0.750000000000000,  0.944157880000000 ]    mass: 150.360000  - symbol: Sm # 4    coordinates: [  0.390063620000000,  0.750000000000000,  0.277827540000000 ]    mass: 150.360000  - symbol: Sm # 5    coordinates: [  0.609936380000000,  0.250000000000000,  0.722172460000000 ]    mass: 150.360000  - symbol: Sm # 6    coordinates: [  0.637116070000000,  0.250000000000000,  0.055842120000000 ]    mass: 150.360000  - symbol: Sm # 7    coordinates: [  0.862883930000000,  0.750000000000000,  0.555842120000000 ]    mass: 150.360000  - symbol: Sm # 8    coordinates: [  0.890063620000000,  0.750000000000000,  0.222172460000000 ]    mass: 150.360000  - symbol: Ti # 9    coordinates: [  0.178867370000000,  0.250000000000000,  0.121975210000000 ]    mass: 47.867000  - symbol: Ti # 10    coordinates: [  0.321132630000000,  0.750000000000000,  0.621975210000000 ]    mass: 47.867000  - symbol: Ti # 11    coordinates: [  0.678867370000000,  0.250000000000000,  0.378024790000000 ]    mass: 47.867000  - symbol: Ti # 12    coordinates: [  0.821132630000000,  0.750000000000000,  0.878024790000000 ]    mass: 47.867000  - symbol: O  # 13    coordinates: [  0.008024920000000,  0.750000000000000,  0.396012240000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.014412520000000,  0.250000000000000,  0.156943910000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.223184210000000,  0.250000000000000,  0.960575480000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.236951540000000,  0.750000000000000,  0.119242010000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.238016680000000,  0.750000000000000,  0.770757870000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.261983320000000,  0.250000000000000,  0.270757870000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.263048460000000,  0.250000000000000,  0.619242010000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.276815790000000,  0.750000000000000,  0.460575480000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.485587480000000,  0.750000000000000,  0.656943910000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.491975080000000,  0.250000000000000,  0.896012240000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.508024920000000,  0.750000000000000,  0.103987760000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.514412520000000,  0.250000000000000,  0.343056090000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.723184210000000,  0.250000000000000,  0.539424520000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.736951540000000,  0.750000000000000,  0.380757990000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.738016680000000,  0.750000000000000,  0.729242130000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.761983320000000,  0.250000000000000,  0.229242130000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.763048460000000,  0.250000000000000,  0.880757990000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.776815790000000,  0.750000000000000,  0.039424520000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.985587480000000,  0.750000000000000,  0.843056090000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.991975080000000,  0.250000000000000,  0.603987760000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.094951818489549,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.266150328641494,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.088139071941035 ] # c*unit_cell:  lattice:  - [    10.531657170000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.757275090000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.345706030000001 ] # c  points:  - symbol: Sm # 1    coordinates: [  0.109936380000000,  0.250000000000000,  0.777827540000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 2    coordinates: [  0.137116070000000,  0.250000000000000,  0.444157880000000 ]    mass: 150.360000    reduced_to: 2  - symbol: Sm # 3    coordinates: [  0.362883930000000,  0.750000000000000,  0.944157880000000 ]    mass: 150.360000    reduced_to: 3  - symbol: Sm # 4    coordinates: [  0.390063620000000,  0.750000000000000,  0.277827540000000 ]    mass: 150.360000    reduced_to: 4  - symbol: Sm # 5    coordinates: [  0.609936380000000,  0.250000000000000,  0.722172460000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 6    coordinates: [  0.637116070000000,  0.250000000000000,  0.055842120000000 ]    mass: 150.360000    reduced_to: 6  - symbol: Sm # 7    coordinates: [  0.862883930000000,  0.750000000000000,  0.555842120000000 ]    mass: 150.360000    reduced_to: 7  - symbol: Sm # 8    coordinates: [  0.890063620000000,  0.750000000000000,  0.222172460000000 ]    mass: 150.360000    reduced_to: 8  - symbol: Ti # 9    coordinates: [  0.178867370000000,  0.250000000000000,  0.121975210000000 ]    mass: 47.867000    reduced_to: 9  - symbol: Ti # 10    coordinates: [  0.321132630000000,  0.750000000000000,  0.621975210000000 ]    mass: 47.867000    reduced_to: 10  - symbol: Ti # 11    coordinates: [  0.678867370000000,  0.250000000000000,  0.378024790000000 ]    mass: 47.867000    reduced_to: 11  - symbol: Ti # 12    coordinates: [  0.821132630000000,  0.750000000000000,  0.878024790000000 ]    mass: 47.867000    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.008024920000000,  0.750000000000000,  0.396012240000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.014412520000000,  0.250000000000000,  0.156943910000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.223184210000000,  0.250000000000000,  0.960575480000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.236951540000000,  0.750000000000000,  0.119242010000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.238016680000000,  0.750000000000000,  0.770757870000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.261983320000000,  0.250000000000000,  0.270757870000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.263048460000000,  0.250000000000000,  0.619242010000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.276815790000000,  0.750000000000000,  0.460575480000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.485587480000000,  0.750000000000000,  0.656943910000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.491975080000000,  0.250000000000000,  0.896012240000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.508024920000000,  0.750000000000000,  0.103987760000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.514412520000000,  0.250000000000000,  0.343056090000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.723184210000000,  0.250000000000000,  0.539424520000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.736951540000000,  0.750000000000000,  0.380757990000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.738016680000000,  0.750000000000000,  0.729242130000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.761983320000000,  0.250000000000000,  0.229242130000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.763048460000000,  0.250000000000000,  0.880757990000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.776815790000000,  0.750000000000000,  0.039424520000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.985587480000000,  0.750000000000000,  0.843056090000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.991975080000000,  0.250000000000000,  0.603987760000000 ]    mass: 15.999400    reduced_to: 32supercell:  lattice:  - [    10.531657170000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.271825269999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.345706030000001 ] # c  points:  - symbol: Sm # 1    coordinates: [  0.109936380000000,  0.083333333333333,  0.777827540000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 2    coordinates: [  0.109936380000000,  0.416666666666667,  0.777827540000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 3    coordinates: [  0.109936380000000,  0.750000000000000,  0.777827540000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 4    coordinates: [  0.137116070000000,  0.083333333333333,  0.444157880000000 ]    mass: 150.360000    reduced_to: 4  - symbol: Sm # 5    coordinates: [  0.137116070000000,  0.416666666666667,  0.444157880000000 ]    mass: 150.360000    reduced_to: 4  - symbol: Sm # 6    coordinates: [  0.137116070000000,  0.750000000000000,  0.444157880000000 ]    mass: 150.360000    reduced_to: 4  - symbol: Sm # 7    coordinates: [  0.362883930000000,  0.250000000000000,  0.944157880000000 ]    mass: 150.360000    reduced_to: 7  - symbol: Sm # 8    coordinates: [  0.362883930000000,  0.583333333333333,  0.944157880000000 ]    mass: 150.360000    reduced_to: 7  - symbol: Sm # 9    coordinates: [  0.362883930000000,  0.916666666666667,  0.944157880000000 ]    mass: 150.360000    reduced_to: 7  - symbol: Sm # 10    coordinates: [  0.390063620000000,  0.250000000000000,  0.277827540000000 ]    mass: 150.360000    reduced_to: 10  - symbol: Sm # 11    coordinates: [  0.390063620000000,  0.583333333333333,  0.277827540000000 ]    mass: 150.360000    reduced_to: 10  - symbol: Sm # 12    coordinates: [  0.390063620000000,  0.916666666666667,  0.277827540000000 ]    mass: 150.360000    reduced_to: 10  - symbol: Sm # 13    coordinates: [  0.609936380000000,  0.083333333333333,  0.722172460000000 ]    mass: 150.360000    reduced_to: 13  - symbol: Sm # 14    coordinates: [  0.609936380000000,  0.416666666666667,  0.722172460000000 ]    mass: 150.360000    reduced_to: 13  - symbol: Sm # 15    coordinates: [  0.609936380000000,  0.750000000000000,  0.722172460000000 ]    mass: 150.360000    reduced_to: 13  - symbol: Sm # 16    coordinates: [  0.637116070000000,  0.083333333333333,  0.055842120000000 ]    mass: 150.360000    reduced_to: 16  - symbol: Sm # 17    coordinates: [  0.637116070000000,  0.416666666666667,  0.055842120000000 ]    mass: 150.360000    reduced_to: 16  - symbol: Sm # 18    coordinates: [  0.637116070000000,  0.750000000000000,  0.055842120000000 ]    mass: 150.360000    reduced_to: 16  - symbol: Sm # 19    coordinates: [  0.862883930000000,  0.250000000000000,  0.555842120000000 ]    mass: 150.360000    reduced_to: 19  - symbol: Sm # 20    coordinates: [  0.862883930000000,  0.583333333333333,  0.555842120000000 ]    mass: 150.360000    reduced_to: 19  - symbol: Sm # 21    coordinates: [  0.862883930000000,  0.916666666666667,  0.555842120000000 ]    mass: 150.360000    reduced_to: 19  - symbol: Sm # 22    coordinates: [  0.890063620000000,  0.250000000000000,  0.222172460000000 ]    mass: 150.360000    reduced_to: 22  - symbol: Sm # 23    coordinates: [  0.890063620000000,  0.583333333333333,  0.222172460000000 ]    mass: 150.360000    reduced_to: 22  - symbol: Sm # 24    coordinates: [  0.890063620000000,  0.916666666666667,  0.222172460000000 ]    mass: 150.360000    reduced_to: 22  - symbol: Ti # 25    coordinates: [  0.178867370000000,  0.083333333333333,  0.121975210000000 ]    mass: 47.867000    reduced_to: 25  - symbol: Ti # 26    coordinates: [  0.178867370000000,  0.416666666666667,  0.121975210000000 ]    mass: 47.867000    reduced_to: 25  - symbol: Ti # 27    coordinates: [  0.178867370000000,  0.750000000000000,  0.121975210000000 ]    mass: 47.867000    reduced_to: 25  - symbol: Ti # 28    coordinates: [  0.321132630000000,  0.250000000000000,  0.621975210000000 ]    mass: 47.867000    reduced_to: 28  - symbol: Ti # 29    coordinates: [  0.321132630000000,  0.583333333333333,  0.621975210000000 ]    mass: 47.867000    reduced_to: 28  - symbol: Ti # 30    coordinates: [  0.321132630000000,  0.916666666666667,  0.621975210000000 ]    mass: 47.867000    reduced_to: 28  - symbol: Ti # 31    coordinates: [  0.678867370000000,  0.083333333333333,  0.378024790000000 ]    mass: 47.867000    reduced_to: 31  - symbol: Ti # 32    coordinates: [  0.678867370000000,  0.416666666666667,  0.378024790000000 ]    mass: 47.867000    reduced_to: 31  - symbol: Ti # 33    coordinates: [  0.678867370000000,  0.750000000000000,  0.378024790000000 ]    mass: 47.867000    reduced_to: 31  - symbol: Ti # 34    coordinates: [  0.821132630000000,  0.250000000000000,  0.878024790000000 ]    mass: 47.867000    reduced_to: 34  - symbol: Ti # 35    coordinates: [  0.821132630000000,  0.583333333333333,  0.878024790000000 ]    mass: 47.867000    reduced_to: 34  - symbol: Ti # 36    coordinates: [  0.821132630000000,  0.916666666666667,  0.878024790000000 ]    mass: 47.867000    reduced_to: 34  - symbol: O  # 37    coordinates: [  0.008024920000000,  0.250000000000000,  0.396012240000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.008024920000000,  0.583333333333333,  0.396012240000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.008024920000000,  0.916666666666667,  0.396012240000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.014412520000000,  0.083333333333333,  0.156943910000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.014412520000000,  0.416666666666667,  0.156943910000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 42    coordinates: [  0.014412520000000,  0.750000000000000,  0.156943910000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 43    coordinates: [  0.223184210000000,  0.083333333333333,  0.960575480000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.223184210000000,  0.416666666666667,  0.960575480000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.223184210000000,  0.750000000000000,  0.960575480000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 46    coordinates: [  0.236951540000000,  0.250000000000000,  0.119242010000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.236951540000000,  0.583333333333333,  0.119242010000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 48    coordinates: [  0.236951540000000,  0.916666666666667,  0.119242010000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 49    coordinates: [  0.238016680000000,  0.250000000000000,  0.770757870000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.238016680000000,  0.583333333333333,  0.770757870000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.238016680000000,  0.916666666666667,  0.770757870000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.261983320000000,  0.083333333333333,  0.270757870000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.261983320000000,  0.416666666666667,  0.270757870000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 54    coordinates: [  0.261983320000000,  0.750000000000000,  0.270757870000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 55    coordinates: [  0.263048460000000,  0.083333333333333,  0.619242010000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.263048460000000,  0.416666666666667,  0.619242010000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.263048460000000,  0.750000000000000,  0.619242010000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 58    coordinates: [  0.276815790000000,  0.250000000000000,  0.460575480000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.276815790000000,  0.583333333333333,  0.460575480000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 60    coordinates: [  0.276815790000000,  0.916666666666667,  0.460575480000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 61    coordinates: [  0.485587480000000,  0.250000000000000,  0.656943910000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.485587480000000,  0.583333333333333,  0.656943910000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.485587480000000,  0.916666666666667,  0.656943910000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.491975080000000,  0.083333333333333,  0.896012240000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.491975080000000,  0.416666666666667,  0.896012240000000 ]    mass: 15.999400    reduced_to: 64  - 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