# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/88d142d3-f13a-4137-a8fd-2d58bf7246aa/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 Sr2Li2Nb4O13 / I4/mmm (139) / materials id 753864](https://mdr.nims.go.jp/datasets/4f2d00e9-e7de-4d0d-8a2f-2e2b5ab6175b)

## 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: "I4/mmm"  number: 139  Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -1.983391730000000,     1.983391730000000,    17.040634205000000 ] # a  - [     1.983391730000000,    -1.983391730000000,    17.040634205000000 ] # b  - [     1.983391730000000,     1.983391730000000,   -17.040634205000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.382860300000000,  0.382860300000000,  0.000000000000000 ]    mass: 87.620000  - symbol: Sr # 2    coordinates: [  0.617139700000000,  0.617139700000000,  0.000000000000000 ]    mass: 87.620000  - symbol: Li # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Nb # 5    coordinates: [  0.056589940000000,  0.056589940000000,  0.000000000000000 ]    mass: 92.906380  - symbol: Nb # 6    coordinates: [  0.179031990000000,  0.179031990000000,  0.000000000000000 ]    mass: 92.906380  - symbol: Nb # 7    coordinates: [  0.943410060000000,  0.943410060000000,  0.000000000000000 ]    mass: 92.906380  - symbol: Nb # 8    coordinates: [  0.820968010000000,  0.820968010000000,  0.000000000000000 ]    mass: 92.906380  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.436811900000000,  0.936811900000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.326879700000000,  0.826879700000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.173120300000000,  0.673120300000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.063188100000000,  0.563188100000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.234507030000000,  0.234507030000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.117363780000000,  0.117363780000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.882636220000000,  0.882636220000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.765492970000000,  0.765492970000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.826879700000000,  0.326879700000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.936811900000000,  0.436811900000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.563188100000000,  0.063188100000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.673120300000000,  0.173120300000000,  0.500000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.252093417773805,     0.029341630950173 ] # a*  - [     0.252093417773805,     0.000000000000000,     0.029341630950173 ] # b*  - [     0.252093417773805,     0.252093417773805,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     3.966783460000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.966783460000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    34.081268410000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.382860300000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.117139700000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.882860300000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.617139700000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Li # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Nb # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.056589940000000 ]    mass: 92.906380    reduced_to: 9  - symbol: Nb # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.179031990000000 ]    mass: 92.906380    reduced_to: 10  - symbol: Nb # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.443410060000000 ]    mass: 92.906380    reduced_to: 11  - symbol: Nb # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.320968010000000 ]    mass: 92.906380    reduced_to: 12  - symbol: Nb # 13    coordinates: [  0.500000000000000,  0.500000000000000,  0.556589940000000 ]    mass: 92.906380    reduced_to: 9  - symbol: Nb # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.679031990000000 ]    mass: 92.906380    reduced_to: 10  - symbol: Nb # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.943410060000000 ]    mass: 92.906380    reduced_to: 11  - symbol: Nb # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.820968010000000 ]    mass: 92.906380    reduced_to: 12  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.436811900000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.326879700000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.173120300000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.500000000000000,  0.000000000000000,  0.063188100000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.234507030000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.117363780000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.382636220000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.500000000000000,  0.500000000000000,  0.265492970000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.000000000000000,  0.500000000000000,  0.326879700000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.500000000000000,  0.436811900000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.000000000000000,  0.500000000000000,  0.063188100000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.000000000000000,  0.500000000000000,  0.173120300000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.936811900000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 32    coordinates: [  0.000000000000000,  0.500000000000000,  0.826879700000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.500000000000000,  0.673120300000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.563188100000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 35    coordinates: [  0.500000000000000,  0.500000000000000,  0.734507030000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.617363780000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.882636220000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.765492970000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 39    coordinates: [  0.500000000000000,  0.000000000000000,  0.826879700000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 40    coordinates: [  0.500000000000000,  0.000000000000000,  0.936811900000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 41    coordinates: [  0.500000000000000,  0.000000000000000,  0.563188100000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 42    coordinates: [  0.500000000000000,  0.000000000000000,  0.673120300000000 ]    mass: 15.999400    reduced_to: 29supercell:  lattice:  - [     3.966783460000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.966783460000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    34.081268410000000 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.382860300000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.117139700000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.882860300000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.617139700000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Li # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Nb # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.056589940000000 ]    mass: 92.906380    reduced_to: 9  - symbol: Nb # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.179031990000000 ]    mass: 92.906380    reduced_to: 10  - symbol: Nb # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.443410060000000 ]    mass: 92.906380    reduced_to: 11  - symbol: Nb # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.320968010000000 ]    mass: 92.906380    reduced_to: 12  - symbol: Nb # 13    coordinates: [  0.500000000000000,  0.500000000000000,  0.556589940000000 ]    mass: 92.906380    reduced_to: 9  - symbol: Nb # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.679031990000000 ]    mass: 92.906380    reduced_to: 10  - symbol: Nb # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.943410060000000 ]    mass: 92.906380    reduced_to: 11  - symbol: Nb # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.820968010000000 ]    mass: 92.906380    reduced_to: 12  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.436811900000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.326879700000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.173120300000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.500000000000000,  0.000000000000000,  0.063188100000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.234507030000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.117363780000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.382636220000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.500000000000000,  0.500000000000000,  0.265492970000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.000000000000000,  0.500000000000000,  0.326879700000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.500000000000000,  0.436811900000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.000000000000000,  0.500000000000000,  0.063188100000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.000000000000000,  0.500000000000000,  0.173120300000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.936811900000000 ]    mass: 15.999400    reduced_to: 18  - 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