# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0e390a80-f144-4ef9-94ae-726a28e492cc/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 Ta7Cu3O19 / P6_3/m (176) / materials id 28752](https://mdr.nims.go.jp/datasets/33ba0b99-c74c-41fd-ab35-396bc3ef59a4)

## 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: "P6_3/m"  number: 176  Hall_symbol: "-P 6c"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.210520610000000,     0.000000070000000,     0.000000000000000 ] # a  - [    -3.105260360000000,     5.378468580000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.253418799999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.287404880000000,  0.922873930000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.364530950000000,  0.287404880000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.922873930000000,  0.635469050000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.077126070000000,  0.364530950000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.635469050000000,  0.712595120000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.712595120000000,  0.077126070000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.337554100000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.837554100000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.662445900000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.162445900000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.333923070000000,  0.916768630000000,  0.345390040000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.417154440000000,  0.333923070000000,  0.845390040000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.916768630000000,  0.582845560000000,  0.845390040000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.083231370000000,  0.417154440000000,  0.345390040000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.582845560000000,  0.666076930000000,  0.345390040000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.666076930000000,  0.083231370000000,  0.845390040000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.666076930000000,  0.083231370000000,  0.654609960000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.582845560000000,  0.666076930000000,  0.154609960000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.083231370000000,  0.417154440000000,  0.154609960000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.916768630000000,  0.582845560000000,  0.654609960000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.749175250000000,  0.026304390000000,  0.056377660000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.722870860000000,  0.749175250000000,  0.556377660000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.026304390000000,  0.277129140000000,  0.556377660000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.973695610000000,  0.722870860000000,  0.056377660000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.277129140000000,  0.250824750000000,  0.056377660000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.250824750000000,  0.973695610000000,  0.556377660000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.250824750000000,  0.973695610000000,  0.943622340000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.277129140000000,  0.250824750000000,  0.443622340000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.973695610000000,  0.722870860000000,  0.443622340000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.026304390000000,  0.277129140000000,  0.943622340000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.722870860000000,  0.749175250000000,  0.943622340000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.749175250000000,  0.026304390000000,  0.443622340000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.666666670000000,  0.333333330000000,  0.135641710000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.333333330000000,  0.666666670000000,  0.635641710000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.333333330000000,  0.666666670000000,  0.864358290000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.666666670000000,  0.333333330000000,  0.364358290000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.333923070000000,  0.916768630000000,  0.154609960000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.417154440000000,  0.333923070000000,  0.654609960000000 ]    mass: 15.999400  - symbol: Cu # 39    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 63.546000  - symbol: Cu # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 63.546000  - symbol: Cu # 41    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 63.546000  - symbol: Cu # 42    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 63.546000  - symbol: Cu # 43    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 63.546000  - symbol: Cu # 44    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 63.546000  - symbol: Ta # 45    coordinates: [  0.696139150000000,  0.032359110000000,  0.343454390000000 ]    mass: 180.947880  - symbol: Ta # 46    coordinates: [  0.663780050000000,  0.696139150000000,  0.843454390000000 ]    mass: 180.947880  - symbol: Ta # 47    coordinates: [  0.032359110000000,  0.336219950000000,  0.843454390000000 ]    mass: 180.947880  - symbol: Ta # 48    coordinates: [  0.967640890000000,  0.663780050000000,  0.343454390000000 ]    mass: 180.947880  - symbol: Ta # 49    coordinates: [  0.336219950000000,  0.303860850000000,  0.343454390000000 ]    mass: 180.947880  - symbol: Ta # 50    coordinates: [  0.303860850000000,  0.967640890000000,  0.843454390000000 ]    mass: 180.947880  - symbol: Ta # 51    coordinates: [  0.303860850000000,  0.967640890000000,  0.656545610000000 ]    mass: 180.947880  - symbol: Ta # 52    coordinates: [  0.336219950000000,  0.303860850000000,  0.156545610000000 ]    mass: 180.947880  - symbol: Ta # 53    coordinates: [  0.967640890000000,  0.663780050000000,  0.156545610000000 ]    mass: 180.947880  - symbol: Ta # 54    coordinates: [  0.032359110000000,  0.336219950000000,  0.656545610000000 ]    mass: 180.947880  - symbol: Ta # 55    coordinates: [  0.663780050000000,  0.696139150000000,  0.656545610000000 ]    mass: 180.947880  - symbol: Ta # 56    coordinates: [  0.696139150000000,  0.032359110000000,  0.156545610000000 ]    mass: 180.947880  - symbol: Ta # 57    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880  - symbol: Ta # 58    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880  reciprocal_lattice: # without 2pi  - [     0.161017096035782,     0.092963266060806,     0.000000000000000 ] # a*  - [    -0.000000002095614,     0.185926528828504,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.049374380191062 ] # c*unit_cell:  lattice:  - [     6.210520610000000,     0.000000070000000,     0.000000000000000 ] # a  - [    -3.105260360000000,     5.378468580000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.253418799999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.287404880000000,  0.922873930000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.364530950000000,  0.287404880000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.922873930000000,  0.635469050000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.077126070000000,  0.364530950000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.635469050000000,  0.712595120000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.712595120000000,  0.077126070000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.337554100000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.837554100000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.662445900000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.162445900000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.333923070000000,  0.916768630000000,  0.345390040000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.417154440000000,  0.333923070000000,  0.845390040000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.916768630000000,  0.582845560000000,  0.845390040000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.083231370000000,  0.417154440000000,  0.345390040000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.582845560000000,  0.666076930000000,  0.345390040000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.666076930000000,  0.083231370000000,  0.845390040000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.666076930000000,  0.083231370000000,  0.654609960000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.582845560000000,  0.666076930000000,  0.154609960000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.083231370000000,  0.417154440000000,  0.154609960000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.916768630000000,  0.582845560000000,  0.654609960000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.749175250000000,  0.026304390000000,  0.056377660000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.722870860000000,  0.749175250000000,  0.556377660000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.026304390000000,  0.277129140000000,  0.556377660000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.973695610000000,  0.722870860000000,  0.056377660000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.277129140000000,  0.250824750000000,  0.056377660000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.250824750000000,  0.973695610000000,  0.556377660000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.250824750000000,  0.973695610000000,  0.943622340000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.277129140000000,  0.250824750000000,  0.443622340000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.973695610000000,  0.722870860000000,  0.443622340000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.026304390000000,  0.277129140000000,  0.943622340000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.722870860000000,  0.749175250000000,  0.943622340000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.749175250000000,  0.026304390000000,  0.443622340000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.666666670000000,  0.333333330000000,  0.135641710000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.333333330000000,  0.666666670000000,  0.635641710000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.333333330000000,  0.666666670000000,  0.864358290000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.666666670000000,  0.333333330000000,  0.364358290000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.333923070000000,  0.916768630000000,  0.154609960000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.417154440000000,  0.333923070000000,  0.654609960000000 ]    mass: 15.999400    reduced_to: 38  - symbol: Cu # 39    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 39  - symbol: Cu # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 40  - symbol: Cu # 41    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 41  - symbol: Cu # 42    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 42  - symbol: Cu # 43    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 43  - symbol: Cu # 44    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 44  - symbol: Ta # 45    coordinates: [  0.696139150000000,  0.032359110000000,  0.343454390000000 ]    mass: 180.947880    reduced_to: 45  - symbol: Ta # 46    coordinates: [  0.663780050000000,  0.696139150000000,  0.843454390000000 ]    mass: 180.947880    reduced_to: 46  - symbol: Ta # 47    coordinates: [  0.032359110000000,  0.336219950000000,  0.843454390000000 ]    mass: 180.947880    reduced_to: 47  - symbol: Ta # 48    coordinates: [  0.967640890000000,  0.663780050000000,  0.343454390000000 ]    mass: 180.947880    reduced_to: 48  - symbol: Ta # 49    coordinates: [  0.336219950000000,  0.303860850000000,  0.343454390000000 ]    mass: 180.947880    reduced_to: 49  - symbol: Ta # 50    coordinates: [  0.303860850000000,  0.967640890000000,  0.843454390000000 ]    mass: 180.947880    reduced_to: 50  - symbol: Ta # 51    coordinates: [  0.303860850000000,  0.967640890000000,  0.656545610000000 ]    mass: 180.947880    reduced_to: 51  - symbol: Ta # 52    coordinates: [  0.336219950000000,  0.303860850000000,  0.156545610000000 ]    mass: 180.947880    reduced_to: 52  - symbol: Ta # 53    coordinates: [  0.967640890000000,  0.663780050000000,  0.156545610000000 ]    mass: 180.947880    reduced_to: 53  - symbol: Ta # 54    coordinates: [  0.032359110000000,  0.336219950000000,  0.656545610000000 ]    mass: 180.947880    reduced_to: 54  - symbol: Ta # 55    coordinates: [  0.663780050000000,  0.696139150000000,  0.656545610000000 ]    mass: 180.947880    reduced_to: 55  - symbol: Ta # 56    coordinates: [  0.696139150000000,  0.032359110000000,  0.156545610000000 ]    mass: 180.947880    reduced_to: 56  - symbol: Ta # 57    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 57  - symbol: Ta # 58    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 58supercell:  lattice:  - [     6.210520610000000,     0.000000070000000,     0.000000000000000 ] # a  - [    -3.105260360000000,     5.378468580000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.253418799999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.287404880000000,  0.922873930000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.364530950000000,  0.287404880000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.922873930000000,  0.635469050000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.077126070000000,  0.364530950000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.635469050000000,  0.712595120000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.712595120000000,  0.077126070000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.337554100000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.837554100000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.662445900000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.162445900000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.333923070000000,  0.916768630000000,  0.345390040000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.417154440000000,  0.333923070000000,  0.845390040000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.916768630000000,  0.582845560000000,  0.845390040000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.083231370000000,  0.417154440000000,  0.345390040000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.582845560000000,  0.666076930000000,  0.345390040000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.666076930000000,  0.083231370000000,  0.845390040000000 ]    mass: 15.999400    reduced_to: 16  - 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