# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ac0f68eb-c29f-4c8c-bcb7-f17605ac9e63/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 LiGaCl3 / Pnma (62) / materials id 29344](https://mdr.nims.go.jp/datasets/a6326976-6b3a-4aad-858c-122a96c1fb3e)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    15.046223440000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.560299280000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.093644130000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.370070160000000,  0.491744150000000,  0.381549530000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.129929840000000,  0.508255850000000,  0.881549530000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.629929840000000,  0.991744150000000,  0.618450470000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.870070160000000,  0.008255850000000,  0.118450470000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.629929840000000,  0.508255850000000,  0.618450470000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.870070160000000,  0.491744150000000,  0.118450470000000 ]    mass: 6.941000  - symbol: Li # 7    coordinates: [  0.370070160000000,  0.008255850000000,  0.381549530000000 ]    mass: 6.941000  - symbol: Li # 8    coordinates: [  0.129929840000000,  0.991744150000000,  0.881549530000000 ]    mass: 6.941000  - symbol: Cl # 9    coordinates: [  0.156870710000000,  0.250000000000000,  0.044019020000000 ]    mass: 35.453000  - symbol: Cl # 10    coordinates: [  0.343129290000000,  0.750000000000000,  0.544019020000000 ]    mass: 35.453000  - symbol: Cl # 11    coordinates: [  0.843129290000000,  0.750000000000000,  0.955980980000000 ]    mass: 35.453000  - symbol: Cl # 12    coordinates: [  0.656870710000000,  0.250000000000000,  0.455980980000000 ]    mass: 35.453000  - symbol: Cl # 13    coordinates: [  0.385938440000000,  0.250000000000000,  0.209338980000000 ]    mass: 35.453000  - symbol: Cl # 14    coordinates: [  0.114061560000000,  0.750000000000000,  0.709338980000000 ]    mass: 35.453000  - symbol: Cl # 15    coordinates: [  0.614061560000000,  0.750000000000000,  0.790661020000000 ]    mass: 35.453000  - symbol: Cl # 16    coordinates: [  0.885938440000000,  0.250000000000000,  0.290661020000000 ]    mass: 35.453000  - symbol: Cl # 17    coordinates: [  0.720638640000000,  0.069354480000000,  0.955877820000000 ]    mass: 35.453000  - symbol: Cl # 18    coordinates: [  0.779361360000000,  0.930645520000000,  0.455877820000000 ]    mass: 35.453000  - symbol: Cl # 19    coordinates: [  0.279361360000000,  0.569354480000000,  0.044122180000000 ]    mass: 35.453000  - symbol: Cl # 20    coordinates: [  0.220638640000000,  0.430645520000000,  0.544122180000000 ]    mass: 35.453000  - symbol: Cl # 21    coordinates: [  0.279361360000000,  0.930645520000000,  0.044122180000000 ]    mass: 35.453000  - symbol: Cl # 22    coordinates: [  0.220638640000000,  0.069354480000000,  0.544122180000000 ]    mass: 35.453000  - symbol: Cl # 23    coordinates: [  0.720638640000000,  0.430645520000000,  0.955877820000000 ]    mass: 35.453000  - symbol: Cl # 24    coordinates: [  0.779361360000000,  0.569354480000000,  0.455877820000000 ]    mass: 35.453000  - symbol: Cl # 25    coordinates: [  0.468353640000000,  0.436127540000000,  0.734893680000000 ]    mass: 35.453000  - symbol: Cl # 26    coordinates: [  0.031646360000000,  0.563872460000000,  0.234893680000000 ]    mass: 35.453000  - symbol: Cl # 27    coordinates: [  0.531646360000000,  0.936127540000000,  0.265106320000000 ]    mass: 35.453000  - symbol: Cl # 28    coordinates: [  0.968353640000000,  0.063872460000000,  0.765106320000000 ]    mass: 35.453000  - symbol: Cl # 29    coordinates: [  0.531646360000000,  0.563872460000000,  0.265106320000000 ]    mass: 35.453000  - symbol: Cl # 30    coordinates: [  0.968353640000000,  0.436127540000000,  0.765106320000000 ]    mass: 35.453000  - symbol: Cl # 31    coordinates: [  0.468353640000000,  0.063872460000000,  0.734893680000000 ]    mass: 35.453000  - symbol: Cl # 32    coordinates: [  0.031646360000000,  0.936127540000000,  0.234893680000000 ]    mass: 35.453000  - symbol: Ga # 33    coordinates: [  0.993601160000000,  0.250000000000000,  0.545216280000000 ]    mass: 69.723000  - symbol: Ga # 34    coordinates: [  0.506398840000000,  0.750000000000000,  0.045216280000000 ]    mass: 69.723000  - symbol: Ga # 35    coordinates: [  0.006398840000000,  0.750000000000000,  0.454783720000000 ]    mass: 69.723000  - symbol: Ga # 36    coordinates: [  0.493601160000000,  0.250000000000000,  0.954783720000000 ]    mass: 69.723000  - symbol: Ga # 37    coordinates: [  0.142118860000000,  0.250000000000000,  0.409486830000000 ]    mass: 69.723000  - symbol: Ga # 38    coordinates: [  0.357881140000000,  0.750000000000000,  0.909486830000000 ]    mass: 69.723000  - symbol: Ga # 39    coordinates: [  0.857881140000000,  0.750000000000000,  0.590513170000000 ]    mass: 69.723000  - symbol: Ga # 40    coordinates: [  0.642118860000000,  0.250000000000000,  0.090513170000000 ]    mass: 69.723000  reciprocal_lattice: # without 2pi  - [     0.066461860279273,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.104599235935216,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.164105415194307 ] # c*unit_cell:  lattice:  - [    15.046223440000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.560299280000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.093644130000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.370070160000000,  0.491744150000000,  0.381549530000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.129929840000000,  0.508255850000000,  0.881549530000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.629929840000000,  0.991744150000000,  0.618450470000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.870070160000000,  0.008255850000000,  0.118450470000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.629929840000000,  0.508255850000000,  0.618450470000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.870070160000000,  0.491744150000000,  0.118450470000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.370070160000000,  0.008255850000000,  0.381549530000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.129929840000000,  0.991744150000000,  0.881549530000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Cl # 9    coordinates: [  0.156870710000000,  0.250000000000000,  0.044019020000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.343129290000000,  0.750000000000000,  0.544019020000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 11    coordinates: [  0.843129290000000,  0.750000000000000,  0.955980980000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 12    coordinates: [  0.656870710000000,  0.250000000000000,  0.455980980000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 13    coordinates: [  0.385938440000000,  0.250000000000000,  0.209338980000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.114061560000000,  0.750000000000000,  0.709338980000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 15    coordinates: [  0.614061560000000,  0.750000000000000,  0.790661020000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 16    coordinates: [  0.885938440000000,  0.250000000000000,  0.290661020000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 17    coordinates: [  0.720638640000000,  0.069354480000000,  0.955877820000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.779361360000000,  0.930645520000000,  0.455877820000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 19    coordinates: [  0.279361360000000,  0.569354480000000,  0.044122180000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 20    coordinates: [  0.220638640000000,  0.430645520000000,  0.544122180000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Cl # 21    coordinates: [  0.279361360000000,  0.930645520000000,  0.044122180000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 22    coordinates: [  0.220638640000000,  0.069354480000000,  0.544122180000000 ]    mass: 35.453000    reduced_to: 22  - symbol: Cl # 23    coordinates: [  0.720638640000000,  0.430645520000000,  0.955877820000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 24    coordinates: [  0.779361360000000,  0.569354480000000,  0.455877820000000 ]    mass: 35.453000    reduced_to: 24  - symbol: Cl # 25    coordinates: [  0.468353640000000,  0.436127540000000,  0.734893680000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 26    coordinates: [  0.031646360000000,  0.563872460000000,  0.234893680000000 ]    mass: 35.453000    reduced_to: 26  - symbol: Cl # 27    coordinates: [  0.531646360000000,  0.936127540000000,  0.265106320000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 28    coordinates: [  0.968353640000000,  0.063872460000000,  0.765106320000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 29    coordinates: [  0.531646360000000,  0.563872460000000,  0.265106320000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 30    coordinates: [  0.968353640000000,  0.436127540000000,  0.765106320000000 ]    mass: 35.453000    reduced_to: 30  - symbol: Cl # 31    coordinates: [  0.468353640000000,  0.063872460000000,  0.734893680000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 32    coordinates: [  0.031646360000000,  0.936127540000000,  0.234893680000000 ]    mass: 35.453000    reduced_to: 32  - symbol: Ga # 33    coordinates: [  0.993601160000000,  0.250000000000000,  0.545216280000000 ]    mass: 69.723000    reduced_to: 33  - symbol: Ga # 34    coordinates: [  0.506398840000000,  0.750000000000000,  0.045216280000000 ]    mass: 69.723000    reduced_to: 34  - symbol: Ga # 35    coordinates: [  0.006398840000000,  0.750000000000000,  0.454783720000000 ]    mass: 69.723000    reduced_to: 35  - symbol: Ga # 36    coordinates: [  0.493601160000000,  0.250000000000000,  0.954783720000000 ]    mass: 69.723000    reduced_to: 36  - symbol: Ga # 37    coordinates: [  0.142118860000000,  0.250000000000000,  0.409486830000000 ]    mass: 69.723000    reduced_to: 37  - symbol: Ga # 38    coordinates: [  0.357881140000000,  0.750000000000000,  0.909486830000000 ]    mass: 69.723000    reduced_to: 38  - symbol: Ga # 39    coordinates: [  0.857881140000000,  0.750000000000000,  0.590513170000000 ]    mass: 69.723000    reduced_to: 39  - symbol: Ga # 40    coordinates: [  0.642118860000000,  0.250000000000000,  0.090513170000000 ]    mass: 69.723000    reduced_to: 40supercell:  lattice:  - [    15.046223440000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.560299280000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.187288260000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.370070160000000,  0.491744150000000,  0.190774765000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.370070160000000,  0.491744150000000,  0.690774765000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.129929840000000,  0.508255850000000,  0.440774765000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.129929840000000,  0.508255850000000,  0.940774765000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 5    coordinates: [  0.629929840000000,  0.991744150000000,  0.309225235000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.629929840000000,  0.991744150000000,  0.809225235000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 7    coordinates: [  0.870070160000000,  0.008255850000000,  0.059225235000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.870070160000000,  0.008255850000000,  0.559225235000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 9    coordinates: [  0.629929840000000,  0.508255850000000,  0.309225235000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.629929840000000,  0.508255850000000,  0.809225235000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 11    coordinates: [  0.870070160000000,  0.491744150000000,  0.059225235000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 12    coordinates: [  0.870070160000000,  0.491744150000000,  0.559225235000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 13    coordinates: [  0.370070160000000,  0.008255850000000,  0.190774765000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 14    coordinates: [  0.370070160000000,  0.008255850000000,  0.690774765000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 15    coordinates: [  0.129929840000000,  0.991744150000000,  0.440774765000000 ]    mass: 6.941000    reduced_to: 15  - symbol: Li # 16    coordinates: [  0.129929840000000,  0.991744150000000,  0.940774765000000 ]    mass: 6.941000    reduced_to: 15  - symbol: Cl # 17    coordinates: [  0.156870710000000,  0.250000000000000,  0.022009510000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.156870710000000,  0.250000000000000,  0.522009510000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 19    coordinates: [  0.343129290000000,  0.750000000000000,  0.272009510000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 20    coordinates: [  0.343129290000000,  0.750000000000000,  0.772009510000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 21    coordinates: [  0.843129290000000,  0.750000000000000,  0.477990490000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 22    coordinates: [  0.843129290000000,  0.750000000000000,  0.977990490000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 23    coordinates: [  0.656870710000000,  0.250000000000000,  0.227990490000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 24    coordinates: [  0.656870710000000,  0.250000000000000,  0.727990490000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 25    coordinates: [  0.385938440000000,  0.250000000000000,  0.104669490000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 26    coordinates: [  0.385938440000000,  0.250000000000000,  0.604669490000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 27    coordinates: [  0.114061560000000,  0.750000000000000,  0.354669490000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 28    coordinates: [  0.114061560000000,  0.750000000000000,  0.854669490000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 29    coordinates: [  0.614061560000000,  0.750000000000000,  0.395330510000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 30    coordinates: [  0.614061560000000,  0.750000000000000,  0.895330510000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 31    coordinates: [  0.885938440000000,  0.250000000000000,  0.145330510000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 32    coordinates: [  0.885938440000000,  0.250000000000000,  0.645330510000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 33    coordinates: [  0.720638640000000,  0.069354480000000,  0.477938910000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 34    coordinates: [  0.720638640000000,  0.069354480000000,  0.977938910000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 35    coordinates: [  0.779361360000000,  0.930645520000000,  0.227938910000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 36    coordinates: [  0.779361360000000,  0.930645520000000,  0.727938910000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 37    coordinates: [  0.279361360000000,  0.569354480000000,  0.022061090000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 38    coordinates: [  0.279361360000000,  0.569354480000000,  0.522061090000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 39    coordinates: [  0.220638640000000,  0.430645520000000,  0.272061090000000 ]    mass: 35.453000    reduced_to: 39  - symbol: Cl # 40    coordinates: [  0.220638640000000,  0.430645520000000,  0.772061090000000 ]    mass: 35.453000    reduced_to: 39  - symbol: Cl # 41    coordinates: [  0.279361360000000,  0.930645520000000,  0.022061090000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 42    coordinates: [  0.279361360000000,  0.930645520000000,  0.522061090000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 43    coordinates: [  0.220638640000000,  0.069354480000000,  0.272061090000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 44    coordinates: [  0.220638640000000,  0.069354480000000,  0.772061090000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 45    coordinates: [  0.720638640000000,  0.430645520000000,  0.477938910000000 ]    mass: 35.453000    reduced_to: 45  - symbol: Cl # 46    coordinates: [  0.720638640000000,  0.430645520000000,  0.977938910000000 ]    mass: 35.453000    reduced_to: 45  - symbol: Cl # 47    coordinates: [  0.779361360000000,  0.569354480000000,  0.227938910000000 ]    mass: 35.453000    reduced_to: 47  - symbol: Cl # 48    coordinates: [  0.779361360000000,  0.569354480000000,  0.727938910000000 ]    mass: 35.453000    reduced_to: 47  - symbol: Cl # 49    coordinates: [  0.468353640000000,  0.436127540000000,  0.367446840000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 50    coordinates: [  0.468353640000000,  0.436127540000000,  0.867446840000000 ]    mass: 35.453000    reduced_to: 49  - 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