# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f2ec1c68-a819-425e-b4c4-d5608213a71a/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 Sr5Nb4O15 / P-3c1 (165) / materials id 761057](https://mdr.nims.go.jp/datasets/b080cdd8-dc09-4608-9c3e-5b3fa58e3d60)

## 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: "P-3c1"  number: 165  Hall_symbol: "-P 3 2\"c"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.678259080000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.839129540000000,     4.917516610000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    22.942022470000001 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.140591900000000 ]    mass: 87.620000  - symbol: Sr # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.470873610000000 ]    mass: 87.620000  - symbol: Sr # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 87.620000  - symbol: Sr # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000  - symbol: Sr # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.640591900000000 ]    mass: 87.620000  - symbol: Sr # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.970873610000000 ]    mass: 87.620000  - symbol: Sr # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.029126390000000 ]    mass: 87.620000  - symbol: Sr # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.359408100000000 ]    mass: 87.620000  - symbol: Sr # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.529126390000000 ]    mass: 87.620000  - symbol: Sr # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.859408100000000 ]    mass: 87.620000  - symbol: Nb # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.302802770000000 ]    mass: 92.906380  - symbol: Nb # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.090535980000000 ]    mass: 92.906380  - symbol: Nb # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.409464020000000 ]    mass: 92.906380  - symbol: Nb # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.590535980000000 ]    mass: 92.906380  - symbol: Nb # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.909464020000000 ]    mass: 92.906380  - symbol: Nb # 16    coordinates: [  0.666666670000000,  0.333333330000000,  0.802802770000000 ]    mass: 92.906380  - symbol: Nb # 17    coordinates: [  0.333333330000000,  0.666666670000000,  0.197197230000000 ]    mass: 92.906380  - symbol: Nb # 18    coordinates: [  0.333333330000000,  0.666666670000000,  0.697197230000000 ]    mass: 92.906380  - symbol: O  # 19    coordinates: [  0.335015550000000,  0.097755390000000,  0.555136130000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.329452270000000,  0.113043310000000,  0.346316670000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.451408110000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.548591890000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.329452270000000,  0.216408960000000,  0.846316670000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.335015550000000,  0.237260170000000,  0.055136130000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.762739830000000,  0.097755390000000,  0.055136130000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.783591040000000,  0.113043310000000,  0.846316670000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.886956690000000,  0.216408960000000,  0.346316670000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.902244610000000,  0.237260170000000,  0.555136130000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.097755390000000,  0.335015550000000,  0.944863870000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.762739830000000,  0.664984450000000,  0.555136130000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.783591040000000,  0.670547730000000,  0.346316670000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.113043310000000,  0.329452270000000,  0.153683330000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.451408110000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.548591890000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.886956690000000,  0.670547730000000,  0.846316670000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.216408960000000,  0.329452270000000,  0.653683330000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.237260170000000,  0.335015550000000,  0.444863870000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.902244610000000,  0.664984450000000,  0.055136130000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.097755390000000,  0.762739830000000,  0.444863870000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.113043310000000,  0.783591040000000,  0.653683330000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.451408110000000,  0.451408110000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.548591890000000,  0.548591890000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.216408960000000,  0.886956690000000,  0.153683330000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.237260170000000,  0.902244610000000,  0.944863870000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.664984450000000,  0.762739830000000,  0.944863870000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.670547730000000,  0.783591040000000,  0.153683330000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.670547730000000,  0.886956690000000,  0.653683330000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.664984450000000,  0.902244610000000,  0.444863870000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.176110315839974,     0.101677338309997,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.203354676619994,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.043588136194516 ] # c*unit_cell:  lattice:  - [     5.678259080000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.839129540000000,     4.917516610000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    22.942022470000001 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.140591900000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.470873610000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 4  - symbol: Sr # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.640591900000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.970873610000000 ]    mass: 87.620000    reduced_to: 6  - symbol: Sr # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.029126390000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.359408100000000 ]    mass: 87.620000    reduced_to: 8  - symbol: Sr # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.529126390000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.859408100000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Nb # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.302802770000000 ]    mass: 92.906380    reduced_to: 11  - symbol: Nb # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.090535980000000 ]    mass: 92.906380    reduced_to: 12  - symbol: Nb # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.409464020000000 ]    mass: 92.906380    reduced_to: 13  - symbol: Nb # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.590535980000000 ]    mass: 92.906380    reduced_to: 14  - symbol: Nb # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.909464020000000 ]    mass: 92.906380    reduced_to: 15  - symbol: Nb # 16    coordinates: [  0.666666670000000,  0.333333330000000,  0.802802770000000 ]    mass: 92.906380    reduced_to: 16  - symbol: Nb # 17    coordinates: [  0.333333330000000,  0.666666670000000,  0.197197230000000 ]    mass: 92.906380    reduced_to: 17  - symbol: Nb # 18    coordinates: [  0.333333330000000,  0.666666670000000,  0.697197230000000 ]    mass: 92.906380    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.335015550000000,  0.097755390000000,  0.555136130000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.329452270000000,  0.113043310000000,  0.346316670000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.451408110000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.548591890000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.329452270000000,  0.216408960000000,  0.846316670000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.335015550000000,  0.237260170000000,  0.055136130000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.762739830000000,  0.097755390000000,  0.055136130000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.783591040000000,  0.113043310000000,  0.846316670000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.886956690000000,  0.216408960000000,  0.346316670000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.902244610000000,  0.237260170000000,  0.555136130000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.097755390000000,  0.335015550000000,  0.944863870000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.762739830000000,  0.664984450000000,  0.555136130000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.783591040000000,  0.670547730000000,  0.346316670000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.113043310000000,  0.329452270000000,  0.153683330000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.451408110000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.548591890000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.886956690000000,  0.670547730000000,  0.846316670000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.216408960000000,  0.329452270000000,  0.653683330000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.237260170000000,  0.335015550000000,  0.444863870000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.902244610000000,  0.664984450000000,  0.055136130000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.097755390000000,  0.762739830000000,  0.444863870000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.113043310000000,  0.783591040000000,  0.653683330000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.451408110000000,  0.451408110000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.548591890000000,  0.548591890000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.216408960000000,  0.886956690000000,  0.153683330000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.237260170000000,  0.902244610000000,  0.944863870000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.664984450000000,  0.762739830000000,  0.944863870000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.670547730000000,  0.783591040000000,  0.153683330000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.670547730000000,  0.886956690000000,  0.653683330000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.664984450000000,  0.902244610000000,  0.444863870000000 ]    mass: 15.999400    reduced_to: 48supercell:  lattice:  - [     5.678259080000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.839129540000000,     4.917516610000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    22.942022470000001 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.140591900000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.470873610000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 3  - symbol: Sr # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 4  - symbol: Sr # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.640591900000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.970873610000000 ]    mass: 87.620000    reduced_to: 6  - symbol: Sr # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.029126390000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.359408100000000 ]    mass: 87.620000    reduced_to: 8  - symbol: Sr # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.529126390000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.859408100000000 ]    mass: 87.620000    reduced_to: 10  - symbol: Nb # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.302802770000000 ]    mass: 92.906380    reduced_to: 11  - symbol: Nb # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.090535980000000 ]    mass: 92.906380    reduced_to: 12  - symbol: Nb # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.409464020000000 ]    mass: 92.906380    reduced_to: 13  - symbol: Nb # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.590535980000000 ]    mass: 92.906380    reduced_to: 14  - symbol: Nb # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.909464020000000 ]    mass: 92.906380    reduced_to: 15  - symbol: Nb # 16    coordinates: [  0.666666670000000,  0.333333330000000,  0.802802770000000 ]    mass: 92.906380    reduced_to: 16  - symbol: Nb # 17    coordinates: [  0.333333330000000,  0.666666670000000,  0.197197230000000 ]    mass: 92.906380    reduced_to: 17  - symbol: Nb # 18    coordinates: [  0.333333330000000,  0.666666670000000,  0.697197230000000 ]    mass: 92.906380    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.335015550000000,  0.097755390000000,  0.555136130000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.329452270000000,  0.113043310000000,  0.346316670000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.451408110000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.548591890000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.329452270000000,  0.216408960000000,  0.846316670000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.335015550000000,  0.237260170000000,  0.055136130000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.762739830000000,  0.097755390000000,  0.055136130000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.783591040000000,  0.113043310000000,  0.846316670000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.886956690000000,  0.216408960000000,  0.346316670000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.902244610000000,  0.237260170000000,  0.555136130000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.097755390000000,  0.335015550000000,  0.944863870000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.762739830000000,  0.664984450000000,  0.555136130000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.783591040000000,  0.670547730000000,  0.346316670000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.113043310000000,  0.329452270000000,  0.153683330000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.451408110000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.548591890000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.886956690000000,  0.670547730000000,  0.846316670000000 ]    mass: 15.999400    reduced_to: 35  - 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symbol: O  # 44    coordinates: [  0.237260170000000,  0.902244610000000,  0.944863870000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.664984450000000,  0.762739830000000,  0.944863870000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.670547730000000,  0.783591040000000,  0.153683330000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.670547730000000,  0.886956690000000,  0.653683330000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.664984450000000,  0.902244610000000,  0.444863870000000 ]    mass: 15.999400    reduced_to: 48displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0659264200000000,  0.0001330300000000,  0.0006385100000000 ]  - [   0.0000032100000000, -0.0000006500000000,  0.0001977100000000 ]  - [   0.0030127700000000, -0.0002591200000000,  0.0000291400000000 ]  - 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