# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c7db4bfc-af63-49fe-9a9e-46de4036250f/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 Li10Ge(PS6)2 / P4_2mc (105) / materials id 696128](https://mdr.nims.go.jp/datasets/19f792f4-297a-4282-9561-81cc8fe5bbaf)

## 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: "P4_2mc"  number: 105  Hall_symbol: "P 4c -2"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     8.685977019999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.685977019999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.402510570000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.229269190000000,  0.273074840000000,  0.291597350000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.770730810000000,  0.726925160000000,  0.291597350000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.273074840000000,  0.770730810000000,  0.791597350000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.726925160000000,  0.229269190000000,  0.791597350000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.229269190000000,  0.726925160000000,  0.291597350000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.770730810000000,  0.273074840000000,  0.291597350000000 ]    mass: 6.941000  - symbol: Li # 7    coordinates: [  0.273074840000000,  0.229269190000000,  0.791597350000000 ]    mass: 6.941000  - symbol: Li # 8    coordinates: [  0.726925160000000,  0.770730810000000,  0.791597350000000 ]    mass: 6.941000  - symbol: Li # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.944226350000000 ]    mass: 6.941000  - symbol: Li # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.444226350000000 ]    mass: 6.941000  - symbol: Li # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.544781800000000 ]    mass: 6.941000  - symbol: Li # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.044781800000000 ]    mass: 6.941000  - symbol: Li # 13    coordinates: [  0.256520750000000,  0.726038480000000,  0.034724170000000 ]    mass: 6.941000  - symbol: Li # 14    coordinates: [  0.743479250000000,  0.273961520000000,  0.034724170000000 ]    mass: 6.941000  - symbol: Li # 15    coordinates: [  0.273961520000000,  0.256520750000000,  0.534724170000000 ]    mass: 6.941000  - symbol: Li # 16    coordinates: [  0.726038480000000,  0.743479250000000,  0.534724170000000 ]    mass: 6.941000  - symbol: Li # 17    coordinates: [  0.273961520000000,  0.743479250000000,  0.534724170000000 ]    mass: 6.941000  - symbol: Li # 18    coordinates: [  0.726038480000000,  0.256520750000000,  0.534724170000000 ]    mass: 6.941000  - symbol: Li # 19    coordinates: [  0.256520750000000,  0.273961520000000,  0.034724170000000 ]    mass: 6.941000  - symbol: Li # 20    coordinates: [  0.743479250000000,  0.726038480000000,  0.034724170000000 ]    mass: 6.941000  - symbol: Ge # 21    coordinates: [  0.500000000000000,  0.500000000000000,  0.796595320000000 ]    mass: 72.640000  - symbol: Ge # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.296595320000000 ]    mass: 72.640000  - symbol: P  # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.691218020000000 ]    mass: 30.973762  - symbol: P  # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.191218020000000 ]    mass: 30.973762  - symbol: P  # 25    coordinates: [  0.000000000000000,  0.500000000000000,  0.506495040000000 ]    mass: 30.973762  - symbol: P  # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.006495040000000 ]    mass: 30.973762  - symbol: S  # 27    coordinates: [  0.000000000000000,  0.695941950000000,  0.412894750000000 ]    mass: 32.065000  - symbol: S  # 28    coordinates: [  0.000000000000000,  0.304058050000000,  0.412894750000000 ]    mass: 32.065000  - symbol: S  # 29    coordinates: [  0.304058050000000,  0.000000000000000,  0.912894750000000 ]    mass: 32.065000  - symbol: S  # 30    coordinates: [  0.695941950000000,  0.000000000000000,  0.912894750000000 ]    mass: 32.065000  - symbol: S  # 31    coordinates: [  0.500000000000000,  0.191734590000000,  0.100776550000000 ]    mass: 32.065000  - symbol: S  # 32    coordinates: [  0.500000000000000,  0.808265410000000,  0.100776550000000 ]    mass: 32.065000  - symbol: S  # 33    coordinates: [  0.191734590000000,  0.500000000000000,  0.600776550000000 ]    mass: 32.065000  - symbol: S  # 34    coordinates: [  0.808265410000000,  0.500000000000000,  0.600776550000000 ]    mass: 32.065000  - symbol: S  # 35    coordinates: [  0.000000000000000,  0.802330720000000,  0.099168320000000 ]    mass: 32.065000  - symbol: S  # 36    coordinates: [  0.000000000000000,  0.197669280000000,  0.099168320000000 ]    mass: 32.065000  - symbol: S  # 37    coordinates: [  0.197669280000000,  0.000000000000000,  0.599168320000000 ]    mass: 32.065000  - symbol: S  # 38    coordinates: [  0.802330720000000,  0.000000000000000,  0.599168320000000 ]    mass: 32.065000  - symbol: S  # 39    coordinates: [  0.500000000000000,  0.289650890000000,  0.399935260000000 ]    mass: 32.065000  - symbol: S  # 40    coordinates: [  0.500000000000000,  0.710349110000000,  0.399935260000000 ]    mass: 32.065000  - symbol: S  # 41    coordinates: [  0.289650890000000,  0.500000000000000,  0.899935260000000 ]    mass: 32.065000  - symbol: S  # 42    coordinates: [  0.710349110000000,  0.500000000000000,  0.899935260000000 ]    mass: 32.065000  - symbol: S  # 43    coordinates: [  0.000000000000000,  0.194246570000000,  0.783327740000000 ]    mass: 32.065000  - symbol: S  # 44    coordinates: [  0.000000000000000,  0.805753430000000,  0.783327740000000 ]    mass: 32.065000  - symbol: S  # 45    coordinates: [  0.805753430000000,  0.000000000000000,  0.283327740000000 ]    mass: 32.065000  - symbol: S  # 46    coordinates: [  0.194246570000000,  0.000000000000000,  0.283327740000000 ]    mass: 32.065000  - symbol: S  # 47    coordinates: [  0.500000000000000,  0.709018270000000,  0.693197640000000 ]    mass: 32.065000  - symbol: S  # 48    coordinates: [  0.500000000000000,  0.290981730000000,  0.693197640000000 ]    mass: 32.065000  - symbol: S  # 49    coordinates: [  0.709018270000000,  0.500000000000000,  0.193197640000000 ]    mass: 32.065000  - symbol: S  # 50    coordinates: [  0.290981730000000,  0.500000000000000,  0.193197640000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.115128096436064,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.115128096436064,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.080628836746881 ] # c*unit_cell:  lattice:  - [     8.685977019999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.685977019999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.402510570000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.229269190000000,  0.273074840000000,  0.291597350000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.770730810000000,  0.726925160000000,  0.291597350000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.273074840000000,  0.770730810000000,  0.791597350000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.726925160000000,  0.229269190000000,  0.791597350000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.229269190000000,  0.726925160000000,  0.291597350000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.770730810000000,  0.273074840000000,  0.291597350000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.273074840000000,  0.229269190000000,  0.791597350000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.726925160000000,  0.770730810000000,  0.791597350000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.944226350000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.444226350000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.544781800000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.044781800000000 ]    mass: 6.941000    reduced_to: 12  - symbol: Li # 13    coordinates: [  0.256520750000000,  0.726038480000000,  0.034724170000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 14    coordinates: [  0.743479250000000,  0.273961520000000,  0.034724170000000 ]    mass: 6.941000    reduced_to: 14  - symbol: Li # 15    coordinates: [  0.273961520000000,  0.256520750000000,  0.534724170000000 ]    mass: 6.941000    reduced_to: 15  - symbol: Li # 16    coordinates: [  0.726038480000000,  0.743479250000000,  0.534724170000000 ]    mass: 6.941000    reduced_to: 16  - symbol: Li # 17    coordinates: [  0.273961520000000,  0.743479250000000,  0.534724170000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 18    coordinates: [  0.726038480000000,  0.256520750000000,  0.534724170000000 ]    mass: 6.941000    reduced_to: 18  - symbol: Li # 19    coordinates: [  0.256520750000000,  0.273961520000000,  0.034724170000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 20    coordinates: [  0.743479250000000,  0.726038480000000,  0.034724170000000 ]    mass: 6.941000    reduced_to: 20  - symbol: Ge # 21    coordinates: [  0.500000000000000,  0.500000000000000,  0.796595320000000 ]    mass: 72.640000    reduced_to: 21  - symbol: Ge # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.296595320000000 ]    mass: 72.640000    reduced_to: 22  - symbol: P  # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.691218020000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.191218020000000 ]    mass: 30.973762    reduced_to: 24  - symbol: P  # 25    coordinates: [  0.000000000000000,  0.500000000000000,  0.506495040000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.006495040000000 ]    mass: 30.973762    reduced_to: 26  - symbol: S  # 27    coordinates: [  0.000000000000000,  0.695941950000000,  0.412894750000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.000000000000000,  0.304058050000000,  0.412894750000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 29    coordinates: [  0.304058050000000,  0.000000000000000,  0.912894750000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.695941950000000,  0.000000000000000,  0.912894750000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 31    coordinates: [  0.500000000000000,  0.191734590000000,  0.100776550000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 32    coordinates: [  0.500000000000000,  0.808265410000000,  0.100776550000000 ]    mass: 32.065000    reduced_to: 32  - symbol: S  # 33    coordinates: [  0.191734590000000,  0.500000000000000,  0.600776550000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.808265410000000,  0.500000000000000,  0.600776550000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 35    coordinates: [  0.000000000000000,  0.802330720000000,  0.099168320000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 36    coordinates: [  0.000000000000000,  0.197669280000000,  0.099168320000000 ]    mass: 32.065000    reduced_to: 36  - symbol: S  # 37    coordinates: [  0.197669280000000,  0.000000000000000,  0.599168320000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.802330720000000,  0.000000000000000,  0.599168320000000 ]    mass: 32.065000    reduced_to: 38  - symbol: S  # 39    coordinates: [  0.500000000000000,  0.289650890000000,  0.399935260000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 40    coordinates: [  0.500000000000000,  0.710349110000000,  0.399935260000000 ]    mass: 32.065000    reduced_to: 40  - symbol: S  # 41    coordinates: [  0.289650890000000,  0.500000000000000,  0.899935260000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.710349110000000,  0.500000000000000,  0.899935260000000 ]    mass: 32.065000    reduced_to: 42  - symbol: S  # 43    coordinates: [  0.000000000000000,  0.194246570000000,  0.783327740000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 44    coordinates: [  0.000000000000000,  0.805753430000000,  0.783327740000000 ]    mass: 32.065000    reduced_to: 44  - symbol: S  # 45    coordinates: [  0.805753430000000,  0.000000000000000,  0.283327740000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 46    coordinates: [  0.194246570000000,  0.000000000000000,  0.283327740000000 ]    mass: 32.065000    reduced_to: 46  - symbol: S  # 47    coordinates: [  0.500000000000000,  0.709018270000000,  0.693197640000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 48    coordinates: [  0.500000000000000,  0.290981730000000,  0.693197640000000 ]    mass: 32.065000    reduced_to: 48  - symbol: S  # 49    coordinates: [  0.709018270000000,  0.500000000000000,  0.193197640000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.290981730000000,  0.500000000000000,  0.193197640000000 ]    mass: 32.065000    reduced_to: 50supercell:  lattice:  - [     8.685977019999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.685977019999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.402510570000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.229269190000000,  0.273074840000000,  0.291597350000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.770730810000000,  0.726925160000000,  0.291597350000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.273074840000000,  0.770730810000000,  0.791597350000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.726925160000000,  0.229269190000000,  0.791597350000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.229269190000000,  0.726925160000000,  0.291597350000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.770730810000000,  0.273074840000000,  0.291597350000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.273074840000000,  0.229269190000000,  0.791597350000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.726925160000000,  0.770730810000000,  0.791597350000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.944226350000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.444226350000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.544781800000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.044781800000000 ]    mass: 6.941000    reduced_to: 12  - symbol: Li # 13    coordinates: [  0.256520750000000,  0.726038480000000,  0.034724170000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 14    coordinates: [  0.743479250000000,  0.273961520000000,  0.034724170000000 ]    mass: 6.941000    reduced_to: 14  - symbol: Li # 15    coordinates: [  0.273961520000000,  0.256520750000000,  0.534724170000000 ]    mass: 6.941000    reduced_to: 15  - symbol: Li # 16    coordinates: [  0.726038480000000,  0.743479250000000,  0.534724170000000 ]    mass: 6.941000    reduced_to: 16  - symbol: Li # 17    coordinates: [  0.273961520000000,  0.743479250000000,  0.534724170000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 18    coordinates: [  0.726038480000000,  0.256520750000000,  0.534724170000000 ]    mass: 6.941000    reduced_to: 18  - symbol: Li # 19    coordinates: [  0.256520750000000,  0.273961520000000,  0.034724170000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 20    coordinates: [  0.743479250000000,  0.726038480000000,  0.034724170000000 ]    mass: 6.941000    reduced_to: 20  - symbol: Ge # 21    coordinates: [  0.500000000000000,  0.500000000000000,  0.796595320000000 ]    mass: 72.640000    reduced_to: 21  - symbol: Ge # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.296595320000000 ]    mass: 72.640000    reduced_to: 22  - symbol: P  # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.691218020000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.191218020000000 ]    mass: 30.973762    reduced_to: 24  - symbol: P  # 25    coordinates: [  0.000000000000000,  0.500000000000000,  0.506495040000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.006495040000000 ]    mass: 30.973762    reduced_to: 26  - symbol: S  # 27    coordinates: [  0.000000000000000,  0.695941950000000,  0.412894750000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.000000000000000,  0.304058050000000,  0.412894750000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 29    coordinates: [  0.304058050000000,  0.000000000000000,  0.912894750000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.695941950000000,  0.000000000000000,  0.912894750000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 31    coordinates: [  0.500000000000000,  0.191734590000000,  0.100776550000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 32    coordinates: [  0.500000000000000,  0.808265410000000,  0.100776550000000 ]    mass: 32.065000    reduced_to: 32  - symbol: S  # 33    coordinates: [  0.191734590000000,  0.500000000000000,  0.600776550000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.808265410000000,  0.500000000000000,  0.600776550000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 35    coordinates: [  0.000000000000000,  0.802330720000000,  0.099168320000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 36    coordinates: [  0.000000000000000,  0.197669280000000,  0.099168320000000 ]    mass: 32.065000    reduced_to: 36  - symbol: S  # 37    coordinates: [  0.197669280000000,  0.000000000000000,  0.599168320000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.802330720000000,  0.000000000000000,  0.599168320000000 ]    mass: 32.065000    reduced_to: 38  - symbol: S  # 39    coordinates: [  0.500000000000000,  0.289650890000000,  0.399935260000000 ]    mass: 32.065000    reduced_to: 39  - 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