# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/30bd5ae7-577c-433d-8749-7d59400e3a3a/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 Li2P2PdO7 / Imma (74) / materials id 616572](https://mdr.nims.go.jp/datasets/d5377527-af46-4abc-9171-514b555dd2e6)

## 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: "Imma"  number: 74  Hall_symbol: "-I 2b 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,   2 ]primitive_cell:  lattice:  - [    -3.173661600000000,     6.522213200000000,     3.606503910000000 ] # a  - [     3.173661600000000,    -6.522213200000000,     3.606503910000000 ] # b  - [     3.173661600000000,     6.522213200000000,    -3.606503910000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.228583840000000,  0.500000000000000,  0.228583840000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.771416160000000,  0.500000000000000,  0.771416160000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.228583840000000,  0.000000000000000,  0.728583840000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.771416160000000,  0.000000000000000,  0.271416160000000 ]    mass: 6.941000  - symbol: P  # 5    coordinates: [  0.411675370000000,  0.551754440000000,  0.859920930000000 ]    mass: 30.973762  - symbol: P  # 6    coordinates: [  0.191833510000000,  0.551754440000000,  0.640079070000000 ]    mass: 30.973762  - symbol: P  # 7    coordinates: [  0.588324630000000,  0.448245560000000,  0.140079070000000 ]    mass: 30.973762  - symbol: P  # 8    coordinates: [  0.808166490000000,  0.448245560000000,  0.359920930000000 ]    mass: 30.973762  - symbol: Pd # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 106.420000  - symbol: Pd # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 106.420000  - symbol: O  # 11    coordinates: [  0.297446980000000,  0.229400430000000,  0.660691630000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.068708800000000,  0.229400430000000,  0.431953450000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.931291200000000,  0.363244650000000,  0.160691630000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.596070770000000,  0.346070770000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.403929230000000,  0.653929230000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.360008520000000,  0.301972550000000,  0.058035970000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.702553020000000,  0.363244650000000,  0.931953450000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.297446980000000,  0.636755350000000,  0.068046550000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.639991480000000,  0.698027450000000,  0.941964030000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.931291200000000,  0.770599570000000,  0.568046550000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.256063420000000,  0.698027450000000,  0.558035970000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.068708800000000,  0.636755350000000,  0.839308370000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.743936580000000,  0.301972550000000,  0.441964030000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.702553020000000,  0.770599570000000,  0.339308370000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.076661094120628,     0.138638418944623 ] # a*  - [     0.157546727729258,     0.000000000000000,     0.138638418944623 ] # b*  - [     0.157546727729258,     0.076661094120628,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     6.347323200000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.044426400000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.213007820000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.250000000000000,  0.978583840000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.750000000000000,  0.021416160000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.750000000000000,  0.978583840000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.250000000000000,  0.021416160000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.750000000000000,  0.478583840000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.250000000000000,  0.521416160000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 7    coordinates: [  0.250000000000000,  0.478583840000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 8    coordinates: [  0.750000000000000,  0.521416160000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: P  # 9    coordinates: [  0.000000000000000,  0.859920930000000,  0.551754440000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.500000000000000,  0.140079070000000,  0.051754440000000 ]    mass: 30.973762    reduced_to: 10  - symbol: P  # 11    coordinates: [  0.000000000000000,  0.140079070000000,  0.448245560000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.500000000000000,  0.859920930000000,  0.948245560000000 ]    mass: 30.973762    reduced_to: 12  - symbol: P  # 13    coordinates: [  0.500000000000000,  0.359920930000000,  0.051754440000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 14    coordinates: [  0.000000000000000,  0.640079070000000,  0.551754440000000 ]    mass: 30.973762    reduced_to: 10  - symbol: P  # 15    coordinates: [  0.500000000000000,  0.640079070000000,  0.948245560000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 16    coordinates: [  0.000000000000000,  0.359920930000000,  0.448245560000000 ]    mass: 30.973762    reduced_to: 12  - symbol: Pd # 17    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 106.420000    reduced_to: 17  - symbol: Pd # 18    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 106.420000    reduced_to: 18  - symbol: Pd # 19    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 106.420000    reduced_to: 17  - symbol: Pd # 20    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 106.420000    reduced_to: 18  - symbol: O  # 21    coordinates: [  0.796322540000000,  0.864369090000000,  0.433077890000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.296322540000000,  0.135630910000000,  0.933077890000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.296322540000000,  0.864369090000000,  0.066922110000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.500000000000000,  0.750000000000000,  0.846070770000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.500000000000000,  0.250000000000000,  0.153929230000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.000000000000000,  0.058035970000000,  0.301972550000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.796322540000000,  0.135630910000000,  0.566922110000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.203677460000000,  0.864369090000000,  0.433077890000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.000000000000000,  0.941964030000000,  0.698027450000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.703677460000000,  0.864369090000000,  0.066922110000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.500000000000000,  0.058035970000000,  0.198027450000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.703677460000000,  0.135630910000000,  0.933077890000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.500000000000000,  0.941964030000000,  0.801972550000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.203677460000000,  0.135630910000000,  0.566922110000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.296322540000000,  0.364369090000000,  0.933077890000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 36    coordinates: [  0.796322540000000,  0.635630910000000,  0.433077890000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 37    coordinates: [  0.796322540000000,  0.364369090000000,  0.566922110000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 38    coordinates: [  0.000000000000000,  0.250000000000000,  0.346070770000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 39    coordinates: [  0.000000000000000,  0.750000000000000,  0.653929230000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 40    coordinates: [  0.500000000000000,  0.558035970000000,  0.801972550000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 41    coordinates: [  0.296322540000000,  0.635630910000000,  0.066922110000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 42    coordinates: [  0.703677460000000,  0.364369090000000,  0.933077890000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 43    coordinates: [  0.500000000000000,  0.441964030000000,  0.198027450000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 44    coordinates: [  0.203677460000000,  0.364369090000000,  0.566922110000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 45    coordinates: [  0.000000000000000,  0.558035970000000,  0.698027450000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 46    coordinates: [  0.203677460000000,  0.635630910000000,  0.433077890000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 47    coordinates: [  0.000000000000000,  0.441964030000000,  0.301972550000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 48    coordinates: [  0.703677460000000,  0.635630910000000,  0.066922110000000 ]    mass: 15.999400    reduced_to: 34supercell:  lattice:  - [     6.347323200000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.044426400000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.426015639999999 ] # c  points:  - symbol: Li # 1    coordinates: [  0.250000000000000,  0.978583840000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.250000000000000,  0.978583840000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.750000000000000,  0.021416160000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.750000000000000,  0.021416160000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 5    coordinates: [  0.750000000000000,  0.978583840000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.750000000000000,  0.978583840000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 7    coordinates: [  0.250000000000000,  0.021416160000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.250000000000000,  0.021416160000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 9    coordinates: [  0.750000000000000,  0.478583840000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 10    coordinates: [  0.750000000000000,  0.478583840000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 11    coordinates: [  0.250000000000000,  0.521416160000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 12    coordinates: [  0.250000000000000,  0.521416160000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 13    coordinates: [  0.250000000000000,  0.478583840000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 14    coordinates: [  0.250000000000000,  0.478583840000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 15    coordinates: [  0.750000000000000,  0.521416160000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 16    coordinates: [  0.750000000000000,  0.521416160000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: P  # 17    coordinates: [  0.000000000000000,  0.859920930000000,  0.275877220000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.000000000000000,  0.859920930000000,  0.775877220000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 19    coordinates: [  0.500000000000000,  0.140079070000000,  0.025877220000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 20    coordinates: [  0.500000000000000,  0.140079070000000,  0.525877220000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 21    coordinates: [  0.000000000000000,  0.140079070000000,  0.224122780000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 22    coordinates: [  0.000000000000000,  0.140079070000000,  0.724122780000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 23    coordinates: [  0.500000000000000,  0.859920930000000,  0.474122780000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 24    coordinates: [  0.500000000000000,  0.859920930000000,  0.974122780000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 25    coordinates: [  0.500000000000000,  0.359920930000000,  0.025877220000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 26    coordinates: [  0.500000000000000,  0.359920930000000,  0.525877220000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 27    coordinates: [  0.000000000000000,  0.640079070000000,  0.275877220000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 28    coordinates: [  0.000000000000000,  0.640079070000000,  0.775877220000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 29    coordinates: [  0.500000000000000,  0.640079070000000,  0.474122780000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 30    coordinates: [  0.500000000000000,  0.640079070000000,  0.974122780000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 31    coordinates: [  0.000000000000000,  0.359920930000000,  0.224122780000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 32    coordinates: [  0.000000000000000,  0.359920930000000,  0.724122780000000 ]    mass: 30.973762    reduced_to: 23  - symbol: Pd # 33    coordinates: [  0.250000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 106.420000    reduced_to: 33  - symbol: Pd # 34    coordinates: [  0.250000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 106.420000    reduced_to: 33  - symbol: Pd # 35    coordinates: [  0.250000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 106.420000    reduced_to: 35  - symbol: Pd # 36    coordinates: [  0.250000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 106.420000    reduced_to: 35  - symbol: Pd # 37    coordinates: [  0.750000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 106.420000    reduced_to: 33  - symbol: Pd # 38    coordinates: [  0.750000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 106.420000    reduced_to: 33  - symbol: Pd # 39    coordinates: [  0.750000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 106.420000    reduced_to: 35  - symbol: Pd # 40    coordinates: [  0.750000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 106.420000    reduced_to: 35  - symbol: O  # 41    coordinates: [  0.796322540000000,  0.864369090000000,  0.216538945000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.796322540000000,  0.864369090000000,  0.716538945000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.296322540000000,  0.135630910000000,  0.466538945000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.296322540000000,  0.135630910000000,  0.966538945000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.296322540000000,  0.864369090000000,  0.033461055000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.296322540000000,  0.864369090000000,  0.533461055000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.500000000000000,  0.750000000000000,  0.423035385000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.500000000000000,  0.750000000000000,  0.923035385000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.500000000000000,  0.250000000000000,  0.076964615000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.500000000000000,  0.250000000000000,  0.576964615000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.000000000000000,  0.058035970000000,  0.150986275000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.000000000000000,  0.058035970000000,  0.650986275000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.796322540000000,  0.135630910000000,  0.283461055000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.796322540000000,  0.135630910000000,  0.783461055000000 ]    mass: 15.999400    reduced_to: 53  - 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