# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/556c4829-90a8-4db7-b777-d4e6a788374d/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 Ta7BiO19 / P6_322 (182) / materials id 867839](https://mdr.nims.go.jp/datasets/90201a79-f8fc-4e34-9ac3-58543809d287)

## 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_322"  number: 182  Hall_symbol: "P 6c 2c"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.227292990000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.113646500000000,     5.392993920000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.133445810000001 ] # c  points:  - symbol: Ta # 1    coordinates: [  0.361451670000000,  0.359672070000000,  0.905720540000000 ]    mass: 180.947880  - symbol: Ta # 2    coordinates: [  0.359672070000000,  0.361451670000000,  0.094279460000000 ]    mass: 180.947880  - symbol: Ta # 3    coordinates: [  0.640327930000000,  0.638548330000000,  0.594279460000000 ]    mass: 180.947880  - symbol: Ta # 4    coordinates: [  0.638548330000000,  0.640327930000000,  0.405720540000000 ]    mass: 180.947880  - symbol: Ta # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.250000000000000 ]    mass: 180.947880  - symbol: Ta # 6    coordinates: [  0.640327930000000,  0.001779610000000,  0.905720540000000 ]    mass: 180.947880  - symbol: Ta # 7    coordinates: [  0.638548330000000,  0.998220390000000,  0.094279460000000 ]    mass: 180.947880  - symbol: Ta # 8    coordinates: [  0.359672070000000,  0.998220390000000,  0.405720540000000 ]    mass: 180.947880  - symbol: Ta # 9    coordinates: [  0.361451670000000,  0.001779610000000,  0.594279460000000 ]    mass: 180.947880  - symbol: Ta # 10    coordinates: [  0.001779610000000,  0.361451670000000,  0.405720540000000 ]    mass: 180.947880  - symbol: Ta # 11    coordinates: [  0.998220390000000,  0.359672070000000,  0.594279460000000 ]    mass: 180.947880  - symbol: Ta # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.750000000000000 ]    mass: 180.947880  - symbol: Ta # 13    coordinates: [  0.998220390000000,  0.638548330000000,  0.905720540000000 ]    mass: 180.947880  - symbol: Ta # 14    coordinates: [  0.001779610000000,  0.640327930000000,  0.094279460000000 ]    mass: 180.947880  - symbol: Bi # 15    coordinates: [  0.333333330000000,  0.666666670000000,  0.750000000000000 ]    mass: 208.980400  - symbol: Bi # 16    coordinates: [  0.666666670000000,  0.333333330000000,  0.250000000000000 ]    mass: 208.980400  - symbol: O  # 17    coordinates: [  0.245248010000000,  0.247500300000000,  0.596438500000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.247500300000000,  0.245248010000000,  0.403561500000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.397749580000000,  0.397749580000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.430380860000000,  0.383069920000000,  0.806415580000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.383069920000000,  0.430380860000000,  0.193584420000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.569619140000000,  0.616930080000000,  0.306415580000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.616930080000000,  0.569619140000000,  0.693584420000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.602250420000000,  0.602250420000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.752499700000000,  0.754751990000000,  0.903561500000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.754751990000000,  0.752499700000000,  0.096438500000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.333333330000000,  0.666666670000000,  0.886033430000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.333333330000000,  0.666666670000000,  0.409238260000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.333333330000000,  0.666666670000000,  0.613966570000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.333333330000000,  0.666666670000000,  0.090761740000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.752499700000000,  0.997747710000000,  0.596438500000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.754751990000000,  0.002252290000000,  0.403561500000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.602250420000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.616930080000000,  0.047310950000000,  0.806415580000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.569619140000000,  0.952689050000000,  0.193584420000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.002252290000000,  0.247500300000000,  0.903561500000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.997747710000000,  0.245248010000000,  0.096438500000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.383069920000000,  0.952689050000000,  0.306415580000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.430380860000000,  0.047310950000000,  0.693584420000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.397749580000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.245248010000000,  0.997747710000000,  0.903561500000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.247500300000000,  0.002252290000000,  0.096438500000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.397749580000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.952689050000000,  0.383069920000000,  0.693584420000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.047310950000000,  0.430380860000000,  0.306415580000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.666666670000000,  0.333333330000000,  0.386033430000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.666666670000000,  0.333333330000000,  0.590761740000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.666666670000000,  0.333333330000000,  0.909238260000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.666666670000000,  0.333333330000000,  0.113966570000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.952689050000000,  0.569619140000000,  0.806415580000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.047310950000000,  0.616930080000000,  0.193584420000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.000000000000000,  0.602250420000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.002252290000000,  0.754751990000000,  0.596438500000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.997747710000000,  0.752499700000000,  0.403561500000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.160583419088492,     0.092712880492718,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.185425760687674,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.049668596694129 ] # c*unit_cell:  lattice:  - [     6.227292990000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.113646500000000,     5.392993920000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.133445810000001 ] # c  points:  - symbol: Ta # 1    coordinates: [  0.361451670000000,  0.359672070000000,  0.905720540000000 ]    mass: 180.947880    reduced_to: 1  - symbol: Ta # 2    coordinates: [  0.359672070000000,  0.361451670000000,  0.094279460000000 ]    mass: 180.947880    reduced_to: 2  - symbol: Ta # 3    coordinates: [  0.640327930000000,  0.638548330000000,  0.594279460000000 ]    mass: 180.947880    reduced_to: 3  - symbol: Ta # 4    coordinates: [  0.638548330000000,  0.640327930000000,  0.405720540000000 ]    mass: 180.947880    reduced_to: 4  - symbol: Ta # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 5  - symbol: Ta # 6    coordinates: [  0.640327930000000,  0.001779610000000,  0.905720540000000 ]    mass: 180.947880    reduced_to: 6  - symbol: Ta # 7    coordinates: [  0.638548330000000,  0.998220390000000,  0.094279460000000 ]    mass: 180.947880    reduced_to: 7  - symbol: Ta # 8    coordinates: [  0.359672070000000,  0.998220390000000,  0.405720540000000 ]    mass: 180.947880    reduced_to: 8  - symbol: Ta # 9    coordinates: [  0.361451670000000,  0.001779610000000,  0.594279460000000 ]    mass: 180.947880    reduced_to: 9  - symbol: Ta # 10    coordinates: [  0.001779610000000,  0.361451670000000,  0.405720540000000 ]    mass: 180.947880    reduced_to: 10  - symbol: Ta # 11    coordinates: [  0.998220390000000,  0.359672070000000,  0.594279460000000 ]    mass: 180.947880    reduced_to: 11  - symbol: Ta # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 12  - symbol: Ta # 13    coordinates: [  0.998220390000000,  0.638548330000000,  0.905720540000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 14    coordinates: [  0.001779610000000,  0.640327930000000,  0.094279460000000 ]    mass: 180.947880    reduced_to: 14  - symbol: Bi # 15    coordinates: [  0.333333330000000,  0.666666670000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 15  - symbol: Bi # 16    coordinates: [  0.666666670000000,  0.333333330000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.245248010000000,  0.247500300000000,  0.596438500000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.247500300000000,  0.245248010000000,  0.403561500000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.397749580000000,  0.397749580000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.430380860000000,  0.383069920000000,  0.806415580000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.383069920000000,  0.430380860000000,  0.193584420000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.569619140000000,  0.616930080000000,  0.306415580000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.616930080000000,  0.569619140000000,  0.693584420000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.602250420000000,  0.602250420000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.752499700000000,  0.754751990000000,  0.903561500000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.754751990000000,  0.752499700000000,  0.096438500000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.333333330000000,  0.666666670000000,  0.886033430000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.333333330000000,  0.666666670000000,  0.409238260000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.333333330000000,  0.666666670000000,  0.613966570000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.333333330000000,  0.666666670000000,  0.090761740000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.752499700000000,  0.997747710000000,  0.596438500000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.754751990000000,  0.002252290000000,  0.403561500000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.602250420000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.616930080000000,  0.047310950000000,  0.806415580000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.569619140000000,  0.952689050000000,  0.193584420000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.002252290000000,  0.247500300000000,  0.903561500000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.997747710000000,  0.245248010000000,  0.096438500000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.383069920000000,  0.952689050000000,  0.306415580000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.430380860000000,  0.047310950000000,  0.693584420000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.397749580000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.245248010000000,  0.997747710000000,  0.903561500000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.247500300000000,  0.002252290000000,  0.096438500000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.397749580000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.952689050000000,  0.383069920000000,  0.693584420000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.047310950000000,  0.430380860000000,  0.306415580000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.666666670000000,  0.333333330000000,  0.386033430000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.666666670000000,  0.333333330000000,  0.590761740000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.666666670000000,  0.333333330000000,  0.909238260000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.666666670000000,  0.333333330000000,  0.113966570000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.952689050000000,  0.569619140000000,  0.806415580000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.047310950000000,  0.616930080000000,  0.193584420000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.000000000000000,  0.602250420000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.002252290000000,  0.754751990000000,  0.596438500000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.997747710000000,  0.752499700000000,  0.403561500000000 ]    mass: 15.999400    reduced_to: 54supercell:  lattice:  - [     6.227292990000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.113646500000000,     5.392993920000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.133445810000001 ] # c  points:  - symbol: Ta # 1    coordinates: [  0.361451670000000,  0.359672070000000,  0.905720540000000 ]    mass: 180.947880    reduced_to: 1  - symbol: Ta # 2    coordinates: [  0.359672070000000,  0.361451670000000,  0.094279460000000 ]    mass: 180.947880    reduced_to: 2  - symbol: Ta # 3    coordinates: [  0.640327930000000,  0.638548330000000,  0.594279460000000 ]    mass: 180.947880    reduced_to: 3  - symbol: Ta # 4    coordinates: [  0.638548330000000,  0.640327930000000,  0.405720540000000 ]    mass: 180.947880    reduced_to: 4  - symbol: Ta # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 5  - symbol: Ta # 6    coordinates: [  0.640327930000000,  0.001779610000000,  0.905720540000000 ]    mass: 180.947880    reduced_to: 6  - symbol: Ta # 7    coordinates: [  0.638548330000000,  0.998220390000000,  0.094279460000000 ]    mass: 180.947880    reduced_to: 7  - symbol: Ta # 8    coordinates: [  0.359672070000000,  0.998220390000000,  0.405720540000000 ]    mass: 180.947880    reduced_to: 8  - symbol: Ta # 9    coordinates: [  0.361451670000000,  0.001779610000000,  0.594279460000000 ]    mass: 180.947880    reduced_to: 9  - symbol: Ta # 10    coordinates: [  0.001779610000000,  0.361451670000000,  0.405720540000000 ]    mass: 180.947880    reduced_to: 10  - symbol: Ta # 11    coordinates: [  0.998220390000000,  0.359672070000000,  0.594279460000000 ]    mass: 180.947880    reduced_to: 11  - symbol: Ta # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 12  - symbol: Ta # 13    coordinates: [  0.998220390000000,  0.638548330000000,  0.905720540000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 14    coordinates: [  0.001779610000000,  0.640327930000000,  0.094279460000000 ]    mass: 180.947880    reduced_to: 14  - symbol: Bi # 15    coordinates: [  0.333333330000000,  0.666666670000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 15  - symbol: Bi # 16    coordinates: [  0.666666670000000,  0.333333330000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.245248010000000,  0.247500300000000,  0.596438500000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.247500300000000,  0.245248010000000,  0.403561500000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.397749580000000,  0.397749580000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.430380860000000,  0.383069920000000,  0.806415580000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.383069920000000,  0.430380860000000,  0.193584420000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.569619140000000,  0.616930080000000,  0.306415580000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.616930080000000,  0.569619140000000,  0.693584420000000 ]    mass: 15.999400    reduced_to: 23  - 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