# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f82c2520-66f7-4e27-b1e5-b6226e03c6c2/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 Ti4Bi2O11 / C2/m (12) / materials id 28962](https://mdr.nims.go.jp/datasets/af605d5d-06dd-43c6-8c1f-ca185d9ff3fd)

## 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: "C2/m"  number: 12  Hall_symbol: "-C 2y"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.347891485000000,    -1.885104300000000,     0.008977515000000 ] # a  - [     7.347891485000000,     1.885104300000000,     0.008977515000000 ] # b  - [    -6.897502370000000,     0.000000000000000,     7.428907390000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.291897180000000,  0.291897180000000,  0.450663590000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.708102820000000,  0.708102820000000,  0.549336410000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.375097060000000,  0.375097060000000,  0.145691550000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.624902940000000,  0.624902940000000,  0.854308450000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.563591080000000,  0.563591080000000,  0.169192550000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.436408920000000,  0.436408920000000,  0.830807450000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.200495060000000,  0.200495060000000,  0.738228300000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.799504940000000,  0.799504940000000,  0.261771700000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.855105990000000,  0.855105990000000,  0.929557830000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.144894010000000,  0.144894010000000,  0.070442170000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: Ti # 12    coordinates: [  0.381137460000000,  0.381137460000000,  0.967122970000000 ]    mass: 47.867000  - symbol: Ti # 13    coordinates: [  0.618862540000000,  0.618862540000000,  0.032877030000000 ]    mass: 47.867000  - symbol: Ti # 14    coordinates: [  0.337439560000000,  0.337439560000000,  0.282236730000000 ]    mass: 47.867000  - symbol: Ti # 15    coordinates: [  0.662560440000000,  0.662560440000000,  0.717763270000000 ]    mass: 47.867000  - symbol: Bi # 16    coordinates: [  0.891196080000000,  0.891196080000000,  0.640485700000000 ]    mass: 208.980400  - symbol: Bi # 17    coordinates: [  0.108803920000000,  0.108803920000000,  0.359514300000000 ]    mass: 208.980400  reciprocal_lattice: # without 2pi  - [     0.067969627941303,    -0.265237313394277,     0.063107620703985 ] # a*  - [     0.067969627941303,     0.265237313394277,     0.063107620703985 ] # b*  - [    -0.000164276742825,     0.000000000000000,     0.134456771142631 ] # c*unit_cell:  lattice:  - [    14.695782970000000,     0.000000000000000,     0.017955030000000 ] # a  - [     0.000000000000000,     3.770208600000000,     0.000000000000000 ] # b  - [    -6.897502370000000,     0.000000000000000,     7.428907390000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.791897180000000,  0.500000000000000,  0.450663590000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.208102820000000,  0.500000000000000,  0.549336410000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.375097060000000,  0.000000000000000,  0.145691550000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.624902940000000,  0.000000000000000,  0.854308450000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.563591080000000,  0.000000000000000,  0.169192550000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.436408920000000,  0.000000000000000,  0.830807450000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.200495060000000,  0.000000000000000,  0.738228300000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.799504940000000,  0.000000000000000,  0.261771700000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.355105990000000,  0.500000000000000,  0.929557830000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.644894010000000,  0.500000000000000,  0.070442170000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.291897180000000,  0.000000000000000,  0.450663590000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 13    coordinates: [  0.708102820000000,  0.000000000000000,  0.549336410000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 14    coordinates: [  0.875097060000000,  0.500000000000000,  0.145691550000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 15    coordinates: [  0.124902940000000,  0.500000000000000,  0.854308450000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 16    coordinates: [  0.063591080000000,  0.500000000000000,  0.169192550000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 17    coordinates: [  0.936408920000000,  0.500000000000000,  0.830807450000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 18    coordinates: [  0.700495060000000,  0.500000000000000,  0.738228300000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 19    coordinates: [  0.299504940000000,  0.500000000000000,  0.261771700000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 20    coordinates: [  0.855105990000000,  0.000000000000000,  0.929557830000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 21    coordinates: [  0.144894010000000,  0.000000000000000,  0.070442170000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: Ti # 23    coordinates: [  0.381137460000000,  0.000000000000000,  0.967122970000000 ]    mass: 47.867000    reduced_to: 23  - symbol: Ti # 24    coordinates: [  0.618862540000000,  0.000000000000000,  0.032877030000000 ]    mass: 47.867000    reduced_to: 24  - symbol: Ti # 25    coordinates: [  0.837439560000000,  0.500000000000000,  0.282236730000000 ]    mass: 47.867000    reduced_to: 25  - symbol: Ti # 26    coordinates: [  0.162560440000000,  0.500000000000000,  0.717763270000000 ]    mass: 47.867000    reduced_to: 26  - symbol: Ti # 27    coordinates: [  0.881137460000000,  0.500000000000000,  0.967122970000000 ]    mass: 47.867000    reduced_to: 23  - symbol: Ti # 28    coordinates: [  0.118862540000000,  0.500000000000000,  0.032877030000000 ]    mass: 47.867000    reduced_to: 24  - symbol: Ti # 29    coordinates: [  0.337439560000000,  0.000000000000000,  0.282236730000000 ]    mass: 47.867000    reduced_to: 25  - symbol: Ti # 30    coordinates: [  0.662560440000000,  0.000000000000000,  0.717763270000000 ]    mass: 47.867000    reduced_to: 26  - symbol: Bi # 31    coordinates: [  0.391196080000000,  0.500000000000000,  0.640485700000000 ]    mass: 208.980400    reduced_to: 31  - symbol: Bi # 32    coordinates: [  0.608803920000000,  0.500000000000000,  0.359514300000000 ]    mass: 208.980400    reduced_to: 32  - symbol: Bi # 33    coordinates: [  0.891196080000000,  0.000000000000000,  0.640485700000000 ]    mass: 208.980400    reduced_to: 31  - symbol: Bi # 34    coordinates: [  0.108803920000000,  0.000000000000000,  0.359514300000000 ]    mass: 208.980400    reduced_to: 32supercell:  lattice:  - [    14.695782970000000,     0.000000000000000,     0.017955030000000 ] # a  - [     0.000000000000000,    11.310625800000000,     0.000000000000000 ] # b  - [    -6.897502370000000,     0.000000000000000,     7.428907390000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.791897180000000,  0.166666666666667,  0.450663590000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.791897180000000,  0.500000000000000,  0.450663590000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.791897180000000,  0.833333333333333,  0.450663590000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.208102820000000,  0.166666666666667,  0.549336410000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.208102820000000,  0.500000000000000,  0.549336410000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 6    coordinates: [  0.208102820000000,  0.833333333333333,  0.549336410000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 7    coordinates: [  0.375097060000000,  0.000000000000000,  0.145691550000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.375097060000000,  0.333333333333333,  0.145691550000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.375097060000000,  0.666666666666667,  0.145691550000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 10    coordinates: [  0.624902940000000,  0.000000000000000,  0.854308450000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.624902940000000,  0.333333333333333,  0.854308450000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 12    coordinates: [  0.624902940000000,  0.666666666666667,  0.854308450000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 13    coordinates: [  0.563591080000000,  0.000000000000000,  0.169192550000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.563591080000000,  0.333333333333333,  0.169192550000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.563591080000000,  0.666666666666667,  0.169192550000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.436408920000000,  0.000000000000000,  0.830807450000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.436408920000000,  0.333333333333333,  0.830807450000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 18    coordinates: [  0.436408920000000,  0.666666666666667,  0.830807450000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 19    coordinates: [  0.200495060000000,  0.000000000000000,  0.738228300000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.200495060000000,  0.333333333333333,  0.738228300000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.200495060000000,  0.666666666666667,  0.738228300000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 22    coordinates: [  0.799504940000000,  0.000000000000000,  0.261771700000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.799504940000000,  0.333333333333333,  0.261771700000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 24    coordinates: [  0.799504940000000,  0.666666666666667,  0.261771700000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 25    coordinates: [  0.355105990000000,  0.166666666666667,  0.929557830000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.355105990000000,  0.500000000000000,  0.929557830000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.355105990000000,  0.833333333333333,  0.929557830000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.644894010000000,  0.166666666666667,  0.070442170000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.644894010000000,  0.500000000000000,  0.070442170000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 30    coordinates: [  0.644894010000000,  0.833333333333333,  0.070442170000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 34    coordinates: [  0.291897180000000,  0.000000000000000,  0.450663590000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 35    coordinates: [  0.291897180000000,  0.333333333333333,  0.450663590000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 36    coordinates: [  0.291897180000000,  0.666666666666667,  0.450663590000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 37    coordinates: [  0.708102820000000,  0.000000000000000,  0.549336410000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 38    coordinates: [  0.708102820000000,  0.333333333333333,  0.549336410000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 39    coordinates: [  0.708102820000000,  0.666666666666667,  0.549336410000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 40    coordinates: [  0.875097060000000,  0.166666666666667,  0.145691550000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 41    coordinates: [  0.875097060000000,  0.500000000000000,  0.145691550000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 42    coordinates: [  0.875097060000000,  0.833333333333333,  0.145691550000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 43    coordinates: [  0.124902940000000,  0.166666666666667,  0.854308450000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 44    coordinates: [  0.124902940000000,  0.500000000000000,  0.854308450000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 45    coordinates: [  0.124902940000000,  0.833333333333333,  0.854308450000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 46    coordinates: [  0.063591080000000,  0.166666666666667,  0.169192550000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 47    coordinates: [  0.063591080000000,  0.500000000000000,  0.169192550000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 48    coordinates: [  0.063591080000000,  0.833333333333333,  0.169192550000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 49    coordinates: [  0.936408920000000,  0.166666666666667,  0.830807450000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 50    coordinates: [  0.936408920000000,  0.500000000000000,  0.830807450000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 51    coordinates: [  0.936408920000000,  0.833333333333333,  0.830807450000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 52    coordinates: [  0.700495060000000,  0.166666666666667,  0.738228300000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 53    coordinates: [  0.700495060000000,  0.500000000000000,  0.738228300000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 54    coordinates: [  0.700495060000000,  0.833333333333333,  0.738228300000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 55    coordinates: [  0.299504940000000,  0.166666666666667,  0.261771700000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 56    coordinates: [  0.299504940000000,  0.500000000000000,  0.261771700000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 57    coordinates: [  0.299504940000000,  0.833333333333333,  0.261771700000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 58    coordinates: [  0.855105990000000,  0.000000000000000,  0.929557830000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 59    coordinates: [  0.855105990000000,  0.333333333333333,  0.929557830000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 60    coordinates: [  0.855105990000000,  0.666666666666667,  0.929557830000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 61    coordinates: [  0.144894010000000,  0.000000000000000,  0.070442170000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 62    coordinates: [  0.144894010000000,  0.333333333333333,  0.070442170000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 63    coordinates: [  0.144894010000000,  0.666666666666667,  0.070442170000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 64    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 65    coordinates: [  0.500000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 66    coordinates: [  0.500000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: Ti # 67    coordinates: [  0.381137460000000,  0.000000000000000,  0.967122970000000 ]    mass: 47.867000    reduced_to: 67  - symbol: Ti # 68    coordinates: [  0.381137460000000,  0.333333333333333,  0.967122970000000 ]    mass: 47.867000    reduced_to: 67  - symbol: Ti # 69    coordinates: [  0.381137460000000,  0.666666666666667,  0.967122970000000 ]    mass: 47.867000    reduced_to: 67  - symbol: Ti # 70    coordinates: [  0.618862540000000,  0.000000000000000,  0.032877030000000 ]    mass: 47.867000    reduced_to: 70  - symbol: Ti # 71    coordinates: [  0.618862540000000,  0.333333333333333,  0.032877030000000 ]    mass: 47.867000    reduced_to: 70  - symbol: Ti # 72    coordinates: [  0.618862540000000,  0.666666666666667,  0.032877030000000 ]    mass: 47.867000    reduced_to: 70  - symbol: Ti # 73    coordinates: [  0.837439560000000,  0.166666666666667,  0.282236730000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 74    coordinates: [  0.837439560000000,  0.500000000000000,  0.282236730000000 ]    mass: 47.867000    reduced_to: 73  - symbol: Ti # 75    coordinates: [  0.837439560000000,  0.833333333333333,  0.282236730000000 ]    mass: 47.867000    reduced_to: 73  - 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