# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/35413398-b71c-4ad6-9447-a1da8eaffda1/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 LiGa(SiO3)2 / C2/c (15) / materials id 6745](https://mdr.nims.go.jp/datasets/b8c96833-897a-448b-8be8-6715069a92d8)

## 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/c"  number: 15  Hall_symbol: "-C 2yc"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,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.789147850000000,    -4.298186185000000,     0.015232520000000 ] # a  - [     4.789147850000000,     4.298186185000000,     0.015232520000000 ] # b  - [    -1.851300720000000,     0.000000000000000,     4.955349910000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.741770360000000,  0.258229640000000,  0.750000000000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.258229640000000,  0.741770360000000,  0.250000000000000 ]    mass: 6.941000  - symbol: O  # 3    coordinates: [  0.638495600000000,  0.645663920000000,  0.953510850000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.645663920000000,  0.638495600000000,  0.453510850000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.361504400000000,  0.354336080000000,  0.046489150000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.354336080000000,  0.361504400000000,  0.546489150000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.197886620000000,  0.028491340000000,  0.144675280000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.896598010000000,  0.370345350000000,  0.169321020000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.802113380000000,  0.971508660000000,  0.855324720000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.028491340000000,  0.197886620000000,  0.644675280000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.971508660000000,  0.802113380000000,  0.355324720000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.103401990000000,  0.629654650000000,  0.830678980000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.370345350000000,  0.896598010000000,  0.669321020000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.629654650000000,  0.103401990000000,  0.330678980000000 ]    mass: 15.999400  - symbol: Si # 15    coordinates: [  0.205714960000000,  0.388822800000000,  0.761366750000000 ]    mass: 28.085500  - symbol: Si # 16    coordinates: [  0.794285040000000,  0.611177200000000,  0.238633250000000 ]    mass: 28.085500  - symbol: Si # 17    coordinates: [  0.388822800000000,  0.205714960000000,  0.261366750000000 ]    mass: 28.085500  - symbol: Si # 18    coordinates: [  0.611177200000000,  0.794285040000000,  0.738633250000000 ]    mass: 28.085500  - symbol: Ga # 19    coordinates: [  0.098415360000000,  0.901584640000000,  0.750000000000000 ]    mass: 69.723000  - symbol: Ga # 20    coordinates: [  0.901584640000000,  0.098415360000000,  0.250000000000000 ]    mass: 69.723000  reciprocal_lattice: # without 2pi  - [     0.104278795393346,    -0.116328139005454,     0.038958179038548 ] # a*  - [     0.104278795393346,     0.116328139005454,     0.038958179038548 ] # b*  - [    -0.000641096538188,     0.000000000000000,     0.201562585015770 ] # c*unit_cell:  lattice:  - [     9.578295700000000,     0.000000000000000,     0.030465040000000 ] # a  - [     0.000000000000000,     8.596372369999999,     0.000000000000000 ] # b  - [    -1.851300720000000,     0.000000000000000,     4.955349910000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.258229640000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.741770360000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.500000000000000,  0.758229640000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.500000000000000,  0.241770360000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: O  # 5    coordinates: [  0.142079760000000,  0.503584160000000,  0.953510850000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.142079760000000,  0.496415840000000,  0.453510850000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.857920240000000,  0.496415840000000,  0.046489150000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.857920240000000,  0.503584160000000,  0.546489150000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.613188980000000,  0.415302360000000,  0.144675280000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.133471680000000,  0.236873670000000,  0.169321020000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.386811020000000,  0.584697640000000,  0.855324720000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.613188980000000,  0.584697640000000,  0.644675280000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.386811020000000,  0.415302360000000,  0.355324720000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.866528320000000,  0.763126330000000,  0.830678980000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.133471680000000,  0.763126330000000,  0.669321020000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.866528320000000,  0.236873670000000,  0.330678980000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.642079760000000,  0.003584160000000,  0.953510850000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.642079760000000,  0.996415840000000,  0.453510850000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.357920240000000,  0.996415840000000,  0.046489150000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.357920240000000,  0.003584160000000,  0.546489150000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.113188980000000,  0.915302360000000,  0.144675280000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.633471680000000,  0.736873670000000,  0.169321020000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.886811020000000,  0.084697640000000,  0.855324720000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.113188980000000,  0.084697640000000,  0.644675280000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.886811020000000,  0.915302360000000,  0.355324720000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 26    coordinates: [  0.366528320000000,  0.263126330000000,  0.830678980000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 27    coordinates: [  0.633471680000000,  0.263126330000000,  0.669321020000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 28    coordinates: [  0.366528320000000,  0.736873670000000,  0.330678980000000 ]    mass: 15.999400    reduced_to: 16  - symbol: Si # 29    coordinates: [  0.797268880000000,  0.591553920000000,  0.761366750000000 ]    mass: 28.085500    reduced_to: 29  - symbol: Si # 30    coordinates: [  0.202731120000000,  0.408446080000000,  0.238633250000000 ]    mass: 28.085500    reduced_to: 30  - symbol: Si # 31    coordinates: [  0.797268880000000,  0.408446080000000,  0.261366750000000 ]    mass: 28.085500    reduced_to: 31  - symbol: Si # 32    coordinates: [  0.202731120000000,  0.591553920000000,  0.738633250000000 ]    mass: 28.085500    reduced_to: 32  - symbol: Si # 33    coordinates: [  0.297268880000000,  0.091553920000000,  0.761366750000000 ]    mass: 28.085500    reduced_to: 29  - symbol: Si # 34    coordinates: [  0.702731120000000,  0.908446080000000,  0.238633250000000 ]    mass: 28.085500    reduced_to: 30  - symbol: Si # 35    coordinates: [  0.297268880000000,  0.908446080000000,  0.261366750000000 ]    mass: 28.085500    reduced_to: 31  - symbol: Si # 36    coordinates: [  0.702731120000000,  0.091553920000000,  0.738633250000000 ]    mass: 28.085500    reduced_to: 32  - symbol: Ga # 37    coordinates: [  0.000000000000000,  0.901584640000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 37  - symbol: Ga # 38    coordinates: [  0.000000000000000,  0.098415360000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 38  - symbol: Ga # 39    coordinates: [  0.500000000000000,  0.401584640000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 37  - symbol: Ga # 40    coordinates: [  0.500000000000000,  0.598415360000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 38supercell:  lattice:  - [     9.578295700000000,     0.000000000000000,     0.030465040000000 ] # a  - [     0.000000000000000,     8.596372369999999,     0.000000000000000 ] # b  - [    -3.702601440000000,     0.000000000000000,     9.910699820000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.258229640000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.258229640000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.000000000000000,  0.741770360000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.000000000000000,  0.741770360000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 5    coordinates: [  0.500000000000000,  0.758229640000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.500000000000000,  0.758229640000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 7    coordinates: [  0.500000000000000,  0.241770360000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 8    coordinates: [  0.500000000000000,  0.241770360000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: O  # 9    coordinates: [  0.142079760000000,  0.503584160000000,  0.476755425000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.142079760000000,  0.503584160000000,  0.976755425000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.142079760000000,  0.496415840000000,  0.226755425000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.142079760000000,  0.496415840000000,  0.726755425000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.857920240000000,  0.496415840000000,  0.023244575000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.857920240000000,  0.496415840000000,  0.523244575000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.857920240000000,  0.503584160000000,  0.273244575000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.857920240000000,  0.503584160000000,  0.773244575000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.613188980000000,  0.415302360000000,  0.072337640000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.613188980000000,  0.415302360000000,  0.572337640000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.133471680000000,  0.236873670000000,  0.084660510000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.133471680000000,  0.236873670000000,  0.584660510000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.386811020000000,  0.584697640000000,  0.427662360000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.386811020000000,  0.584697640000000,  0.927662360000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.613188980000000,  0.584697640000000,  0.322337640000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.613188980000000,  0.584697640000000,  0.822337640000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.386811020000000,  0.415302360000000,  0.177662360000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.386811020000000,  0.415302360000000,  0.677662360000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.866528320000000,  0.763126330000000,  0.415339490000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.866528320000000,  0.763126330000000,  0.915339490000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.133471680000000,  0.763126330000000,  0.334660510000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.133471680000000,  0.763126330000000,  0.834660510000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.866528320000000,  0.236873670000000,  0.165339490000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.866528320000000,  0.236873670000000,  0.665339490000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.642079760000000,  0.003584160000000,  0.476755425000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.642079760000000,  0.003584160000000,  0.976755425000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 35    coordinates: [  0.642079760000000,  0.996415840000000,  0.226755425000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.642079760000000,  0.996415840000000,  0.726755425000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 37    coordinates: [  0.357920240000000,  0.996415840000000,  0.023244575000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.357920240000000,  0.996415840000000,  0.523244575000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 39    coordinates: [  0.357920240000000,  0.003584160000000,  0.273244575000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.357920240000000,  0.003584160000000,  0.773244575000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 41    coordinates: [  0.113188980000000,  0.915302360000000,  0.072337640000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.113188980000000,  0.915302360000000,  0.572337640000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 43    coordinates: [  0.633471680000000,  0.736873670000000,  0.084660510000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.633471680000000,  0.736873670000000,  0.584660510000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 45    coordinates: [  0.886811020000000,  0.084697640000000,  0.427662360000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.886811020000000,  0.084697640000000,  0.927662360000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 47    coordinates: [  0.113188980000000,  0.084697640000000,  0.322337640000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.113188980000000,  0.084697640000000,  0.822337640000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 49    coordinates: [  0.886811020000000,  0.915302360000000,  0.177662360000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 50    coordinates: [  0.886811020000000,  0.915302360000000,  0.677662360000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 51    coordinates: [  0.366528320000000,  0.263126330000000,  0.415339490000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 52    coordinates: [  0.366528320000000,  0.263126330000000,  0.915339490000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 53    coordinates: [  0.633471680000000,  0.263126330000000,  0.334660510000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 54    coordinates: [  0.633471680000000,  0.263126330000000,  0.834660510000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 55    coordinates: [  0.366528320000000,  0.736873670000000,  0.165339490000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 56    coordinates: [  0.366528320000000,  0.736873670000000,  0.665339490000000 ]    mass: 15.999400    reduced_to: 31  - symbol: Si # 57    coordinates: [  0.797268880000000,  0.591553920000000,  0.380683375000000 ]    mass: 28.085500    reduced_to: 57  - symbol: Si # 58    coordinates: [  0.797268880000000,  0.591553920000000,  0.880683375000000 ]    mass: 28.085500    reduced_to: 57  - symbol: Si # 59    coordinates: [  0.202731120000000,  0.408446080000000,  0.119316625000000 ]    mass: 28.085500    reduced_to: 59  - symbol: Si # 60    coordinates: [  0.202731120000000,  0.408446080000000,  0.619316625000000 ]    mass: 28.085500    reduced_to: 59  - symbol: Si # 61    coordinates: [  0.797268880000000,  0.408446080000000,  0.130683375000000 ]    mass: 28.085500    reduced_to: 61  - symbol: Si # 62    coordinates: [  0.797268880000000,  0.408446080000000,  0.630683375000000 ]    mass: 28.085500    reduced_to: 61  - symbol: Si # 63    coordinates: [  0.202731120000000,  0.591553920000000,  0.369316625000000 ]    mass: 28.085500    reduced_to: 63  - symbol: Si # 64    coordinates: [  0.202731120000000,  0.591553920000000,  0.869316625000000 ]    mass: 28.085500    reduced_to: 63  - symbol: Si # 65    coordinates: [  0.297268880000000,  0.091553920000000,  0.380683375000000 ]    mass: 28.085500    reduced_to: 57  - symbol: Si # 66    coordinates: [  0.297268880000000,  0.091553920000000,  0.880683375000000 ]    mass: 28.085500    reduced_to: 57  - symbol: Si # 67    coordinates: [  0.702731120000000,  0.908446080000000,  0.119316625000000 ]    mass: 28.085500    reduced_to: 59  - symbol: Si # 68    coordinates: [  0.702731120000000,  0.908446080000000,  0.619316625000000 ]    mass: 28.085500    reduced_to: 59  - symbol: Si # 69    coordinates: [  0.297268880000000,  0.908446080000000,  0.130683375000000 ]    mass: 28.085500    reduced_to: 61  - symbol: Si # 70    coordinates: [  0.297268880000000,  0.908446080000000,  0.630683375000000 ]    mass: 28.085500    reduced_to: 61  - symbol: Si # 71    coordinates: [  0.702731120000000,  0.091553920000000,  0.369316625000000 ]    mass: 28.085500    reduced_to: 63  - symbol: Si # 72    coordinates: [  0.702731120000000,  0.091553920000000,  0.869316625000000 ]    mass: 28.085500    reduced_to: 63  - symbol: Ga # 73    coordinates: [  0.000000000000000,  0.901584640000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 73  - symbol: Ga # 74    coordinates: [  0.000000000000000,  0.901584640000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 73  - symbol: Ga # 75    coordinates: [  0.000000000000000,  0.098415360000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 75  - symbol: Ga # 76    coordinates: [  0.000000000000000,  0.098415360000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 75  - symbol: Ga # 77    coordinates: [  0.500000000000000,  0.401584640000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 73  - symbol: Ga # 78    coordinates: [  0.500000000000000,  0.401584640000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 73  - symbol: Ga # 79    coordinates: [  0.500000000000000,  0.598415360000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 75  - symbol: Ga # 80    coordinates: [  0.500000000000000,  0.598415360000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 75displacements:- atom:    1  displacement:    [   0.0099999494182636,  0.0000000000000000,  0.0000318061655818 ]  forces:  - [  -0.0254694100000000, -0.0001384600000000,  0.0041602500000000 ]  - 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