# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/18303eac-1649-42e4-a51a-eddb9d847806/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 / Pnma (62) / materials id 770927](https://mdr.nims.go.jp/datasets/99c18190-95aa-45be-bc66-7d5defad57fe)

## 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:  - [     7.486993890000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.722937970000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.558681480000000 ] # c  points:  - symbol: Sm # 1    coordinates: [  0.986523350000000,  0.250000000000000,  0.207856600000000 ]    mass: 150.360000  - symbol: Sm # 2    coordinates: [  0.748702450000000,  0.523598500000000,  0.042391200000000 ]    mass: 150.360000  - symbol: Sm # 3    coordinates: [  0.748702450000000,  0.976401500000000,  0.042391200000000 ]    mass: 150.360000  - symbol: Sm # 4    coordinates: [  0.751297550000000,  0.023598500000000,  0.542391200000000 ]    mass: 150.360000  - symbol: Sm # 5    coordinates: [  0.751297550000000,  0.476401500000000,  0.542391200000000 ]    mass: 150.360000  - symbol: Sm # 6    coordinates: [  0.513476650000000,  0.750000000000000,  0.707856600000000 ]    mass: 150.360000  - symbol: Sm # 7    coordinates: [  0.486523350000000,  0.250000000000000,  0.292143400000000 ]    mass: 150.360000  - symbol: Sm # 8    coordinates: [  0.248702450000000,  0.523598500000000,  0.457608800000000 ]    mass: 150.360000  - symbol: Sm # 9    coordinates: [  0.248702450000000,  0.976401500000000,  0.457608800000000 ]    mass: 150.360000  - symbol: Sm # 10    coordinates: [  0.251297550000000,  0.023598500000000,  0.957608800000000 ]    mass: 150.360000  - symbol: Sm # 11    coordinates: [  0.251297550000000,  0.476401500000000,  0.957608800000000 ]    mass: 150.360000  - symbol: Sm # 12    coordinates: [  0.013476650000000,  0.750000000000000,  0.792143400000000 ]    mass: 150.360000  - symbol: Ta # 13    coordinates: [  0.001583190000000,  0.750000000000000,  0.249676600000000 ]    mass: 180.947880  - symbol: Ta # 14    coordinates: [  0.498416810000000,  0.250000000000000,  0.749676600000000 ]    mass: 180.947880  - symbol: Ta # 15    coordinates: [  0.501583190000000,  0.750000000000000,  0.250323400000000 ]    mass: 180.947880  - symbol: Ta # 16    coordinates: [  0.998416810000000,  0.250000000000000,  0.750323400000000 ]    mass: 180.947880  - symbol: O  # 17    coordinates: [  0.962434890000000,  0.126236130000000,  0.951248920000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.962434890000000,  0.373763870000000,  0.951248920000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.956424060000000,  0.612183260000000,  0.408690430000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.956424060000000,  0.887816740000000,  0.408690430000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.752731040000000,  0.250000000000000,  0.666477360000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.742619520000000,  0.117510230000000,  0.271141600000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.742619520000000,  0.382489770000000,  0.271141600000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.757380480000000,  0.617510230000000,  0.771141600000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.757380480000000,  0.882489770000000,  0.771141600000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.747268960000000,  0.750000000000000,  0.166477360000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.543575940000000,  0.112183260000000,  0.908690430000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.543575940000000,  0.387816740000000,  0.908690430000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.537565110000000,  0.626236130000000,  0.451248920000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.537565110000000,  0.873763870000000,  0.451248920000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.462434890000000,  0.126236130000000,  0.548751080000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.462434890000000,  0.373763870000000,  0.548751080000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.456424060000000,  0.612183260000000,  0.091309570000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.456424060000000,  0.887816740000000,  0.091309570000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.252731040000000,  0.250000000000000,  0.833522640000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.242619520000000,  0.117510230000000,  0.228858400000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.242619520000000,  0.382489770000000,  0.228858400000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.257380480000000,  0.617510230000000,  0.728858400000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.257380480000000,  0.882489770000000,  0.728858400000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.247268960000000,  0.750000000000000,  0.333522640000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.043575940000000,  0.112183260000000,  0.591309570000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.043575940000000,  0.387816740000000,  0.591309570000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.037565110000000,  0.626236130000000,  0.048751080000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.037565110000000,  0.873763870000000,  0.048751080000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.133564954732453,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.093258023388528,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.132298206062256 ] # c*unit_cell:  lattice:  - [     7.486993890000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.722937970000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.558681480000000 ] # c  points:  - symbol: Sm # 1    coordinates: [  0.986523350000000,  0.250000000000000,  0.207856600000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 2    coordinates: [  0.748702450000000,  0.523598500000000,  0.042391200000000 ]    mass: 150.360000    reduced_to: 2  - symbol: Sm # 3    coordinates: [  0.748702450000000,  0.976401500000000,  0.042391200000000 ]    mass: 150.360000    reduced_to: 3  - symbol: Sm # 4    coordinates: [  0.751297550000000,  0.023598500000000,  0.542391200000000 ]    mass: 150.360000    reduced_to: 4  - symbol: Sm # 5    coordinates: [  0.751297550000000,  0.476401500000000,  0.542391200000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 6    coordinates: [  0.513476650000000,  0.750000000000000,  0.707856600000000 ]    mass: 150.360000    reduced_to: 6  - symbol: Sm # 7    coordinates: [  0.486523350000000,  0.250000000000000,  0.292143400000000 ]    mass: 150.360000    reduced_to: 7  - symbol: Sm # 8    coordinates: [  0.248702450000000,  0.523598500000000,  0.457608800000000 ]    mass: 150.360000    reduced_to: 8  - symbol: Sm # 9    coordinates: [  0.248702450000000,  0.976401500000000,  0.457608800000000 ]    mass: 150.360000    reduced_to: 9  - symbol: Sm # 10    coordinates: [  0.251297550000000,  0.023598500000000,  0.957608800000000 ]    mass: 150.360000    reduced_to: 10  - symbol: Sm # 11    coordinates: [  0.251297550000000,  0.476401500000000,  0.957608800000000 ]    mass: 150.360000    reduced_to: 11  - symbol: Sm # 12    coordinates: [  0.013476650000000,  0.750000000000000,  0.792143400000000 ]    mass: 150.360000    reduced_to: 12  - symbol: Ta # 13    coordinates: [  0.001583190000000,  0.750000000000000,  0.249676600000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 14    coordinates: [  0.498416810000000,  0.250000000000000,  0.749676600000000 ]    mass: 180.947880    reduced_to: 14  - symbol: Ta # 15    coordinates: [  0.501583190000000,  0.750000000000000,  0.250323400000000 ]    mass: 180.947880    reduced_to: 15  - symbol: Ta # 16    coordinates: [  0.998416810000000,  0.250000000000000,  0.750323400000000 ]    mass: 180.947880    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.962434890000000,  0.126236130000000,  0.951248920000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.962434890000000,  0.373763870000000,  0.951248920000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.956424060000000,  0.612183260000000,  0.408690430000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.956424060000000,  0.887816740000000,  0.408690430000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.752731040000000,  0.250000000000000,  0.666477360000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.742619520000000,  0.117510230000000,  0.271141600000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.742619520000000,  0.382489770000000,  0.271141600000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.757380480000000,  0.617510230000000,  0.771141600000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.757380480000000,  0.882489770000000,  0.771141600000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.747268960000000,  0.750000000000000,  0.166477360000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.543575940000000,  0.112183260000000,  0.908690430000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.543575940000000,  0.387816740000000,  0.908690430000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.537565110000000,  0.626236130000000,  0.451248920000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.537565110000000,  0.873763870000000,  0.451248920000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.462434890000000,  0.126236130000000,  0.548751080000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.462434890000000,  0.373763870000000,  0.548751080000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.456424060000000,  0.612183260000000,  0.091309570000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.456424060000000,  0.887816740000000,  0.091309570000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.252731040000000,  0.250000000000000,  0.833522640000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.242619520000000,  0.117510230000000,  0.228858400000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.242619520000000,  0.382489770000000,  0.228858400000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.257380480000000,  0.617510230000000,  0.728858400000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.257380480000000,  0.882489770000000,  0.728858400000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.247268960000000,  0.750000000000000,  0.333522640000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.043575940000000,  0.112183260000000,  0.591309570000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.043575940000000,  0.387816740000000,  0.591309570000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.037565110000000,  0.626236130000000,  0.048751080000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.037565110000000,  0.873763870000000,  0.048751080000000 ]    mass: 15.999400    reduced_to: 44supercell:  lattice:  - [    14.973987780000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.722937970000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.558681480000000 ] # c  points:  - symbol: Sm # 1    coordinates: [  0.493261675000000,  0.250000000000000,  0.207856600000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 2    coordinates: [  0.993261675000000,  0.250000000000000,  0.207856600000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 3    coordinates: [  0.374351225000000,  0.523598500000000,  0.042391200000000 ]    mass: 150.360000    reduced_to: 3  - symbol: Sm # 4    coordinates: [  0.874351225000000,  0.523598500000000,  0.042391200000000 ]    mass: 150.360000    reduced_to: 3  - symbol: Sm # 5    coordinates: [  0.374351225000000,  0.976401500000000,  0.042391200000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 6    coordinates: [  0.874351225000000,  0.976401500000000,  0.042391200000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 7    coordinates: [  0.375648775000000,  0.023598500000000,  0.542391200000000 ]    mass: 150.360000    reduced_to: 7  - symbol: Sm # 8    coordinates: [  0.875648775000000,  0.023598500000000,  0.542391200000000 ]    mass: 150.360000    reduced_to: 7  - symbol: Sm # 9    coordinates: [  0.375648775000000,  0.476401500000000,  0.542391200000000 ]    mass: 150.360000    reduced_to: 9  - symbol: Sm # 10    coordinates: [  0.875648775000000,  0.476401500000000,  0.542391200000000 ]    mass: 150.360000    reduced_to: 9  - symbol: Sm # 11    coordinates: [  0.256738325000000,  0.750000000000000,  0.707856600000000 ]    mass: 150.360000    reduced_to: 11  - symbol: Sm # 12    coordinates: [  0.756738325000000,  0.750000000000000,  0.707856600000000 ]    mass: 150.360000    reduced_to: 11  - symbol: Sm # 13    coordinates: [  0.243261675000000,  0.250000000000000,  0.292143400000000 ]    mass: 150.360000    reduced_to: 13  - symbol: Sm # 14    coordinates: [  0.743261675000000,  0.250000000000000,  0.292143400000000 ]    mass: 150.360000    reduced_to: 13  - symbol: Sm # 15    coordinates: [  0.124351225000000,  0.523598500000000,  0.457608800000000 ]    mass: 150.360000    reduced_to: 15  - symbol: Sm # 16    coordinates: [  0.624351225000000,  0.523598500000000,  0.457608800000000 ]    mass: 150.360000    reduced_to: 15  - symbol: Sm # 17    coordinates: [  0.124351225000000,  0.976401500000000,  0.457608800000000 ]    mass: 150.360000    reduced_to: 17  - symbol: Sm # 18    coordinates: [  0.624351225000000,  0.976401500000000,  0.457608800000000 ]    mass: 150.360000    reduced_to: 17  - symbol: Sm # 19    coordinates: [  0.125648775000000,  0.023598500000000,  0.957608800000000 ]    mass: 150.360000    reduced_to: 19  - symbol: Sm # 20    coordinates: [  0.625648775000000,  0.023598500000000,  0.957608800000000 ]    mass: 150.360000    reduced_to: 19  - symbol: Sm # 21    coordinates: [  0.125648775000000,  0.476401500000000,  0.957608800000000 ]    mass: 150.360000    reduced_to: 21  - symbol: Sm # 22    coordinates: [  0.625648775000000,  0.476401500000000,  0.957608800000000 ]    mass: 150.360000    reduced_to: 21  - symbol: Sm # 23    coordinates: [  0.006738325000000,  0.750000000000000,  0.792143400000000 ]    mass: 150.360000    reduced_to: 23  - symbol: Sm # 24    coordinates: [  0.506738325000000,  0.750000000000000,  0.792143400000000 ]    mass: 150.360000    reduced_to: 23  - symbol: Ta # 25    coordinates: [  0.000791595000000,  0.750000000000000,  0.249676600000000 ]    mass: 180.947880    reduced_to: 25  - symbol: Ta # 26    coordinates: [  0.500791595000000,  0.750000000000000,  0.249676600000000 ]    mass: 180.947880    reduced_to: 25  - symbol: Ta # 27    coordinates: [  0.249208405000000,  0.250000000000000,  0.749676600000000 ]    mass: 180.947880    reduced_to: 27  - symbol: Ta # 28    coordinates: [  0.749208405000000,  0.250000000000000,  0.749676600000000 ]    mass: 180.947880    reduced_to: 27  - symbol: Ta # 29    coordinates: [  0.250791595000000,  0.750000000000000,  0.250323400000000 ]    mass: 180.947880    reduced_to: 29  - symbol: Ta # 30    coordinates: [  0.750791595000000,  0.750000000000000,  0.250323400000000 ]    mass: 180.947880    reduced_to: 29  - symbol: Ta # 31    coordinates: [  0.499208405000000,  0.250000000000000,  0.750323400000000 ]    mass: 180.947880    reduced_to: 31  - symbol: Ta # 32    coordinates: [  0.999208405000000,  0.250000000000000,  0.750323400000000 ]    mass: 180.947880    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.481217445000000,  0.126236130000000,  0.951248920000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.981217445000000,  0.126236130000000,  0.951248920000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.481217445000000,  0.373763870000000,  0.951248920000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.981217445000000,  0.373763870000000,  0.951248920000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.478212030000000,  0.612183260000000,  0.408690430000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.978212030000000,  0.612183260000000,  0.408690430000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.478212030000000,  0.887816740000000,  0.408690430000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.978212030000000,  0.887816740000000,  0.408690430000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.376365520000000,  0.250000000000000,  0.666477360000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.876365520000000,  0.250000000000000,  0.666477360000000 ]    mass: 15.999400    reduced_to: 41  - 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