# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0c6c56f5-df9b-4194-8722-38fa794127b9/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 Ba3Ti2O7 / Fmm2 (42) / materials id 770118](https://mdr.nims.go.jp/datasets/cf25713b-a313-4dbc-814c-9a43940d3e08)

## 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: "Fmm2"  number: 42  Hall_symbol: "F 2 -2"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,    10.602087180000000,     2.840746185000000 ] # a  - [     2.835657745000000,     0.000000000000000,     2.840746185000000 ] # b  - [     2.835657745000000,    10.602087180000000,     0.000000000000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.561381860000000,  0.928356420000000,  0.071643580000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.743425690000000,  0.743425690000000,  0.256574310000000 ]    mass: 137.327000  - symbol: Ba # 3    coordinates: [  0.928356420000000,  0.561381860000000,  0.438618140000000 ]    mass: 137.327000  - symbol: Ti # 4    coordinates: [  0.138618720000000,  0.328739060000000,  0.671260940000000 ]    mass: 47.867000  - symbol: Ti # 5    coordinates: [  0.328739060000000,  0.138618720000000,  0.861381280000000 ]    mass: 47.867000  - symbol: O  # 6    coordinates: [  0.068349330000000,  0.441608710000000,  0.558391290000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.157811570000000,  0.853603630000000,  0.653289630000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.853603630000000,  0.157811570000000,  0.335295170000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.346710370000000,  0.664704830000000,  0.842188430000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.664704830000000,  0.346710370000000,  0.146396370000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.255290840000000,  0.255290840000000,  0.744709160000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.441608710000000,  0.068349330000000,  0.931650670000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [    -0.176325933861951,     0.047160525235372,     0.176010092925637 ] # a*  - [     0.176325933861951,    -0.047160525235372,     0.176010092925637 ] # b*  - [     0.176325933861951,     0.047160525235372,    -0.176010092925637 ] # c*unit_cell:  lattice:  - [     5.671315490000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    21.204174360000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.681492370000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.500000000000000,  0.316512720000000,  0.744869140000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.743425690000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.000000000000000,  0.183487280000000,  0.744869140000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.500000000000000,  0.816512720000000,  0.244869140000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.243425690000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 6    coordinates: [  0.000000000000000,  0.683487280000000,  0.244869140000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 7    coordinates: [  0.000000000000000,  0.316512720000000,  0.244869140000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.243425690000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 9    coordinates: [  0.500000000000000,  0.183487280000000,  0.244869140000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 10    coordinates: [  0.000000000000000,  0.816512720000000,  0.744869140000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.743425690000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 12    coordinates: [  0.500000000000000,  0.683487280000000,  0.744869140000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ti # 13    coordinates: [  0.000000000000000,  0.404939830000000,  0.733678890000000 ]    mass: 47.867000    reduced_to: 13  - symbol: Ti # 14    coordinates: [  0.500000000000000,  0.095060170000000,  0.733678890000000 ]    mass: 47.867000    reduced_to: 14  - symbol: Ti # 15    coordinates: [  0.000000000000000,  0.904939830000000,  0.233678890000000 ]    mass: 47.867000    reduced_to: 13  - symbol: Ti # 16    coordinates: [  0.500000000000000,  0.595060170000000,  0.233678890000000 ]    mass: 47.867000    reduced_to: 14  - symbol: Ti # 17    coordinates: [  0.500000000000000,  0.404939830000000,  0.233678890000000 ]    mass: 47.867000    reduced_to: 13  - symbol: Ti # 18    coordinates: [  0.000000000000000,  0.095060170000000,  0.233678890000000 ]    mass: 47.867000    reduced_to: 14  - symbol: Ti # 19    coordinates: [  0.500000000000000,  0.904939830000000,  0.733678890000000 ]    mass: 47.867000    reduced_to: 13  - symbol: Ti # 20    coordinates: [  0.000000000000000,  0.595060170000000,  0.733678890000000 ]    mass: 47.867000    reduced_to: 14  - symbol: O  # 21    coordinates: [  0.000000000000000,  0.313370310000000,  0.754979020000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.753446630000000,  0.405550600000000,  0.505707600000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.246553370000000,  0.094449400000000,  0.005707600000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.253446630000000,  0.094449400000000,  0.505707600000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.746553370000000,  0.405550600000000,  0.005707600000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.755290840000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.500000000000000,  0.186629690000000,  0.754979020000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.000000000000000,  0.813370310000000,  0.254979020000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 29    coordinates: [  0.753446630000000,  0.905550600000000,  0.005707600000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 30    coordinates: [  0.246553370000000,  0.594449400000000,  0.505707600000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 31    coordinates: [  0.253446630000000,  0.594449400000000,  0.005707600000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 32    coordinates: [  0.746553370000000,  0.905550600000000,  0.505707600000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 33    coordinates: [  0.500000000000000,  0.500000000000000,  0.255290840000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 34    coordinates: [  0.500000000000000,  0.686629690000000,  0.254979020000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 35    coordinates: [  0.500000000000000,  0.313370310000000,  0.254979020000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 36    coordinates: [  0.253446630000000,  0.405550600000000,  0.005707600000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 37    coordinates: [  0.746553370000000,  0.094449400000000,  0.505707600000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 38    coordinates: [  0.753446630000000,  0.094449400000000,  0.005707600000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 39    coordinates: [  0.246553370000000,  0.405550600000000,  0.505707600000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.255290840000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 41    coordinates: [  0.000000000000000,  0.186629690000000,  0.254979020000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 42    coordinates: [  0.500000000000000,  0.813370310000000,  0.754979020000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 43    coordinates: [  0.253446630000000,  0.905550600000000,  0.505707600000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 44    coordinates: [  0.746553370000000,  0.594449400000000,  0.005707600000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 45    coordinates: [  0.753446630000000,  0.594449400000000,  0.505707600000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 46    coordinates: [  0.246553370000000,  0.905550600000000,  0.005707600000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 47    coordinates: [  0.000000000000000,  0.500000000000000,  0.755290840000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 48    coordinates: [  0.000000000000000,  0.686629690000000,  0.754979020000000 ]    mass: 15.999400    reduced_to: 27supercell:  lattice:  - [    11.342630979999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    21.204174360000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.681492370000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.250000000000000,  0.316512720000000,  0.744869140000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.750000000000000,  0.316512720000000,  0.744869140000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.743425690000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.743425690000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 5    coordinates: [  0.000000000000000,  0.183487280000000,  0.744869140000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.500000000000000,  0.183487280000000,  0.744869140000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 7    coordinates: [  0.250000000000000,  0.816512720000000,  0.244869140000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 8    coordinates: [  0.750000000000000,  0.816512720000000,  0.244869140000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.243425690000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.243425690000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 11    coordinates: [  0.000000000000000,  0.683487280000000,  0.244869140000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 12    coordinates: [  0.500000000000000,  0.683487280000000,  0.244869140000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 13    coordinates: [  0.000000000000000,  0.316512720000000,  0.244869140000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 14    coordinates: [  0.500000000000000,  0.316512720000000,  0.244869140000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 15    coordinates: [  0.250000000000000,  0.000000000000000,  0.243425690000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 16    coordinates: [  0.750000000000000,  0.000000000000000,  0.243425690000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 17    coordinates: [  0.250000000000000,  0.183487280000000,  0.244869140000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 18    coordinates: [  0.750000000000000,  0.183487280000000,  0.244869140000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 19    coordinates: [  0.000000000000000,  0.816512720000000,  0.744869140000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 20    coordinates: [  0.500000000000000,  0.816512720000000,  0.744869140000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 21    coordinates: [  0.250000000000000,  0.500000000000000,  0.743425690000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 22    coordinates: [  0.750000000000000,  0.500000000000000,  0.743425690000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 23    coordinates: [  0.250000000000000,  0.683487280000000,  0.744869140000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 24    coordinates: [  0.750000000000000,  0.683487280000000,  0.744869140000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ti # 25    coordinates: [  0.000000000000000,  0.404939830000000,  0.733678890000000 ]    mass: 47.867000    reduced_to: 25  - symbol: Ti # 26    coordinates: [  0.500000000000000,  0.404939830000000,  0.733678890000000 ]    mass: 47.867000    reduced_to: 25  - symbol: Ti # 27    coordinates: [  0.250000000000000,  0.095060170000000,  0.733678890000000 ]    mass: 47.867000    reduced_to: 27  - symbol: Ti # 28    coordinates: [  0.750000000000000,  0.095060170000000,  0.733678890000000 ]    mass: 47.867000    reduced_to: 27  - symbol: Ti # 29    coordinates: [  0.000000000000000,  0.904939830000000,  0.233678890000000 ]    mass: 47.867000    reduced_to: 25  - symbol: Ti # 30    coordinates: [  0.500000000000000,  0.904939830000000,  0.233678890000000 ]    mass: 47.867000    reduced_to: 25  - symbol: Ti # 31    coordinates: [  0.250000000000000,  0.595060170000000,  0.233678890000000 ]    mass: 47.867000    reduced_to: 27  - symbol: Ti # 32    coordinates: [  0.750000000000000,  0.595060170000000,  0.233678890000000 ]    mass: 47.867000    reduced_to: 27  - symbol: Ti # 33    coordinates: [  0.250000000000000,  0.404939830000000,  0.233678890000000 ]    mass: 47.867000    reduced_to: 25  - symbol: Ti # 34    coordinates: [  0.750000000000000,  0.404939830000000,  0.233678890000000 ]    mass: 47.867000    reduced_to: 25  - symbol: Ti # 35    coordinates: [  0.000000000000000,  0.095060170000000,  0.233678890000000 ]    mass: 47.867000    reduced_to: 27  - symbol: Ti # 36    coordinates: [  0.500000000000000,  0.095060170000000,  0.233678890000000 ]    mass: 47.867000    reduced_to: 27  - symbol: Ti # 37    coordinates: [  0.250000000000000,  0.904939830000000,  0.733678890000000 ]    mass: 47.867000    reduced_to: 25  - symbol: Ti # 38    coordinates: [  0.750000000000000,  0.904939830000000,  0.733678890000000 ]    mass: 47.867000    reduced_to: 25  - symbol: Ti # 39    coordinates: [  0.000000000000000,  0.595060170000000,  0.733678890000000 ]    mass: 47.867000    reduced_to: 27  - symbol: Ti # 40    coordinates: [  0.500000000000000,  0.595060170000000,  0.733678890000000 ]    mass: 47.867000    reduced_to: 27  - symbol: O  # 41    coordinates: [  0.000000000000000,  0.313370310000000,  0.754979020000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.500000000000000,  0.313370310000000,  0.754979020000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.376723315000000,  0.405550600000000,  0.505707600000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.876723315000000,  0.405550600000000,  0.505707600000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.123276685000000,  0.094449400000000,  0.005707600000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.623276685000000,  0.094449400000000,  0.005707600000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.126723315000000,  0.094449400000000,  0.505707600000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.626723315000000,  0.094449400000000,  0.505707600000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.373276685000000,  0.405550600000000,  0.005707600000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.873276685000000,  0.405550600000000,  0.005707600000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.250000000000000,  0.000000000000000,  0.755290840000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.750000000000000,  0.000000000000000,  0.755290840000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.250000000000000,  0.186629690000000,  0.754979020000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.750000000000000,  0.186629690000000,  0.754979020000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.000000000000000,  0.813370310000000,  0.254979020000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 56    coordinates: [  0.500000000000000,  0.813370310000000,  0.254979020000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 57    coordinates: [  0.376723315000000,  0.905550600000000,  0.005707600000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 58    coordinates: [  0.876723315000000,  0.905550600000000,  0.005707600000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 59    coordinates: [  0.123276685000000,  0.594449400000000,  0.505707600000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 60    coordinates: [  0.623276685000000,  0.594449400000000,  0.505707600000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 61    coordinates: [  0.126723315000000,  0.594449400000000,  0.005707600000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 62    coordinates: [  0.626723315000000,  0.594449400000000,  0.005707600000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 63    coordinates: [  0.373276685000000,  0.905550600000000,  0.505707600000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 64    coordinates: [  0.873276685000000,  0.905550600000000,  0.505707600000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 65    coordinates: [  0.250000000000000,  0.500000000000000,  0.255290840000000 ]    mass: 15.999400    reduced_to: 51  - 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