# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/70025e16-a669-4a9f-ba33-5d41a61ffc3c/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 In2Ag2GeSe6 / Cc (9) / materials id 505607](https://mdr.nims.go.jp/datasets/fae6b44c-122d-4707-a840-79933921862b)

## 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: "Cc"  number: 9  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,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.300563835000000,    -3.744584580000000,    -0.041237185000000 ] # a  - [     6.300563835000000,     3.744584580000000,    -0.041237185000000 ] # b  - [    -4.245583440000000,     0.000000000000000,    11.836466400000001 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.793261140000000,  0.973631700000000,  0.247550960000000 ]    mass: 107.868200  - symbol: Ag # 2    coordinates: [  0.973631700000000,  0.793261140000000,  0.747550960000000 ]    mass: 107.868200  - symbol: Ag # 3    coordinates: [  0.380550080000000,  0.814284820000000,  0.428835240000000 ]    mass: 107.868200  - symbol: Ag # 4    coordinates: [  0.814284820000000,  0.380550080000000,  0.928835240000000 ]    mass: 107.868200  - symbol: In # 5    coordinates: [  0.314175760000000,  0.515057280000000,  0.066537620000000 ]    mass: 114.818000  - symbol: In # 6    coordinates: [  0.515057280000000,  0.314175760000000,  0.566537620000000 ]    mass: 114.818000  - symbol: In # 7    coordinates: [  0.164675860000000,  0.293302040000000,  0.263845230000000 ]    mass: 114.818000  - symbol: In # 8    coordinates: [  0.293302040000000,  0.164675860000000,  0.763845230000000 ]    mass: 114.818000  - symbol: Ge # 9    coordinates: [  0.400543030000000,  0.926121050000000,  0.002422390000000 ]    mass: 72.640000  - symbol: Ge # 10    coordinates: [  0.926121050000000,  0.400543030000000,  0.502422390000000 ]    mass: 72.640000  - symbol: Se # 11    coordinates: [  0.601473380000000,  0.116956340000000,  0.044516640000000 ]    mass: 78.960000  - symbol: Se # 12    coordinates: [  0.116956340000000,  0.601473380000000,  0.544516640000000 ]    mass: 78.960000  - symbol: Se # 13    coordinates: [  0.163451310000000,  0.647713150000000,  0.253564700000000 ]    mass: 78.960000  - symbol: Se # 14    coordinates: [  0.647713150000000,  0.163451310000000,  0.753564700000000 ]    mass: 78.960000  - symbol: Se # 15    coordinates: [  0.073564700000000,  0.085408940000000,  0.059919980000000 ]    mass: 78.960000  - symbol: Se # 16    coordinates: [  0.085408940000000,  0.073564700000000,  0.559919980000000 ]    mass: 78.960000  - symbol: Se # 17    coordinates: [  0.811218680000000,  0.346731320000000,  0.305996140000000 ]    mass: 78.960000  - symbol: Se # 18    coordinates: [  0.346731320000000,  0.811218680000000,  0.805996140000000 ]    mass: 78.960000  - symbol: Se # 19    coordinates: [  0.043077290000000,  0.519872050000000,  0.874679700000000 ]    mass: 78.960000  - symbol: Se # 20    coordinates: [  0.519872050000000,  0.043077290000000,  0.374679700000000 ]    mass: 78.960000  - symbol: Se # 21    coordinates: [  0.612786470000000,  0.637943630000000,  0.097031430000000 ]    mass: 78.960000  - symbol: Se # 22    coordinates: [  0.637943630000000,  0.612786470000000,  0.597031430000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [     0.079544716537877,    -0.133526160063395,     0.028531634345932 ] # a*  - [     0.079544716537877,     0.133526160063395,     0.028531634345932 ] # b*  - [     0.000554253284856,     0.000000000000000,     0.084683476866690 ] # c*unit_cell:  lattice:  - [    12.601127670000000,     0.000000000000000,    -0.082474370000000 ] # a  - [     0.000000000000000,     7.489169160000000,     0.000000000000000 ] # b  - [    -4.245583440000000,     0.000000000000000,    11.836466400000001 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.383446420000000,  0.590185280000000,  0.247550960000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 2    coordinates: [  0.383446420000000,  0.409814720000000,  0.747550960000000 ]    mass: 107.868200    reduced_to: 2  - symbol: Ag # 3    coordinates: [  0.097417450000000,  0.716867370000000,  0.428835240000000 ]    mass: 107.868200    reduced_to: 3  - symbol: Ag # 4    coordinates: [  0.097417450000000,  0.283132630000000,  0.928835240000000 ]    mass: 107.868200    reduced_to: 4  - symbol: Ag # 5    coordinates: [  0.883446420000000,  0.090185280000000,  0.247550960000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 6    coordinates: [  0.883446420000000,  0.909814720000000,  0.747550960000000 ]    mass: 107.868200    reduced_to: 2  - symbol: Ag # 7    coordinates: [  0.597417450000000,  0.216867370000000,  0.428835240000000 ]    mass: 107.868200    reduced_to: 3  - symbol: Ag # 8    coordinates: [  0.597417450000000,  0.783132630000000,  0.928835240000000 ]    mass: 107.868200    reduced_to: 4  - symbol: In # 9    coordinates: [  0.914616520000000,  0.600440760000000,  0.066537620000000 ]    mass: 114.818000    reduced_to: 9  - symbol: In # 10    coordinates: [  0.914616520000000,  0.399559240000000,  0.566537620000000 ]    mass: 114.818000    reduced_to: 10  - symbol: In # 11    coordinates: [  0.728988950000000,  0.564313090000000,  0.263845230000000 ]    mass: 114.818000    reduced_to: 11  - symbol: In # 12    coordinates: [  0.728988950000000,  0.435686910000000,  0.763845230000000 ]    mass: 114.818000    reduced_to: 12  - symbol: In # 13    coordinates: [  0.414616520000000,  0.100440760000000,  0.066537620000000 ]    mass: 114.818000    reduced_to: 9  - symbol: In # 14    coordinates: [  0.414616520000000,  0.899559240000000,  0.566537620000000 ]    mass: 114.818000    reduced_to: 10  - symbol: In # 15    coordinates: [  0.228988950000000,  0.064313090000000,  0.263845230000000 ]    mass: 114.818000    reduced_to: 11  - symbol: In # 16    coordinates: [  0.228988950000000,  0.935686910000000,  0.763845230000000 ]    mass: 114.818000    reduced_to: 12  - symbol: Ge # 17    coordinates: [  0.163332040000000,  0.762789010000000,  0.002422390000000 ]    mass: 72.640000    reduced_to: 17  - symbol: Ge # 18    coordinates: [  0.163332040000000,  0.237210990000000,  0.502422390000000 ]    mass: 72.640000    reduced_to: 18  - symbol: Ge # 19    coordinates: [  0.663332040000000,  0.262789010000000,  0.002422390000000 ]    mass: 72.640000    reduced_to: 17  - symbol: Ge # 20    coordinates: [  0.663332040000000,  0.737210990000000,  0.502422390000000 ]    mass: 72.640000    reduced_to: 18  - symbol: Se # 21    coordinates: [  0.859214860000000,  0.257741480000000,  0.044516640000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.859214860000000,  0.742258520000000,  0.544516640000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 23    coordinates: [  0.905582230000000,  0.742130920000000,  0.253564700000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 24    coordinates: [  0.905582230000000,  0.257869080000000,  0.753564700000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Se # 25    coordinates: [  0.579486820000000,  0.505922120000000,  0.059919980000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.579486820000000,  0.494077880000000,  0.559919980000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 27    coordinates: [  0.078975000000000,  0.267756320000000,  0.305996140000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 28    coordinates: [  0.078975000000000,  0.732243680000000,  0.805996140000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 29    coordinates: [  0.781474670000000,  0.738397380000000,  0.874679700000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 30    coordinates: [  0.781474670000000,  0.261602620000000,  0.374679700000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 31    coordinates: [  0.125365050000000,  0.512578580000000,  0.097031430000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 32    coordinates: [  0.125365050000000,  0.487421420000000,  0.597031430000000 ]    mass: 78.960000    reduced_to: 32  - symbol: Se # 33    coordinates: [  0.359214860000000,  0.757741480000000,  0.044516640000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 34    coordinates: [  0.359214860000000,  0.242258520000000,  0.544516640000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 35    coordinates: [  0.405582230000000,  0.242130920000000,  0.253564700000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 36    coordinates: [  0.405582230000000,  0.757869080000000,  0.753564700000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Se # 37    coordinates: [  0.079486820000000,  0.005922120000000,  0.059919980000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 38    coordinates: [  0.079486820000000,  0.994077880000000,  0.559919980000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 39    coordinates: [  0.578975000000000,  0.767756320000000,  0.305996140000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 40    coordinates: [  0.578975000000000,  0.232243680000000,  0.805996140000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 41    coordinates: [  0.281474670000000,  0.238397380000000,  0.874679700000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 42    coordinates: [  0.281474670000000,  0.761602620000000,  0.374679700000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 43    coordinates: [  0.625365050000000,  0.012578580000000,  0.097031430000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 44    coordinates: [  0.625365050000000,  0.987421420000000,  0.597031430000000 ]    mass: 78.960000    reduced_to: 32supercell:  lattice:  - [    12.601127670000000,     0.000000000000000,    -0.082474370000000 ] # a  - [     0.000000000000000,    14.978338320000001,     0.000000000000000 ] # b  - [    -4.245583440000000,     0.000000000000000,    11.836466400000001 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.383446420000000,  0.295092640000000,  0.247550960000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 2    coordinates: [  0.383446420000000,  0.795092640000000,  0.247550960000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 3    coordinates: [  0.383446420000000,  0.204907360000000,  0.747550960000000 ]    mass: 107.868200    reduced_to: 3  - symbol: Ag # 4    coordinates: [  0.383446420000000,  0.704907360000000,  0.747550960000000 ]    mass: 107.868200    reduced_to: 3  - symbol: Ag # 5    coordinates: [  0.097417450000000,  0.358433685000000,  0.428835240000000 ]    mass: 107.868200    reduced_to: 5  - symbol: Ag # 6    coordinates: [  0.097417450000000,  0.858433685000000,  0.428835240000000 ]    mass: 107.868200    reduced_to: 5  - symbol: Ag # 7    coordinates: [  0.097417450000000,  0.141566315000000,  0.928835240000000 ]    mass: 107.868200    reduced_to: 7  - symbol: Ag # 8    coordinates: [  0.097417450000000,  0.641566315000000,  0.928835240000000 ]    mass: 107.868200    reduced_to: 7  - symbol: Ag # 9    coordinates: [  0.883446420000000,  0.045092640000000,  0.247550960000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 10    coordinates: [  0.883446420000000,  0.545092640000000,  0.247550960000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 11    coordinates: [  0.883446420000000,  0.454907360000000,  0.747550960000000 ]    mass: 107.868200    reduced_to: 3  - symbol: Ag # 12    coordinates: [  0.883446420000000,  0.954907360000000,  0.747550960000000 ]    mass: 107.868200    reduced_to: 3  - symbol: Ag # 13    coordinates: [  0.597417450000000,  0.108433685000000,  0.428835240000000 ]    mass: 107.868200    reduced_to: 5  - symbol: Ag # 14    coordinates: [  0.597417450000000,  0.608433685000000,  0.428835240000000 ]    mass: 107.868200    reduced_to: 5  - symbol: Ag # 15    coordinates: [  0.597417450000000,  0.391566315000000,  0.928835240000000 ]    mass: 107.868200    reduced_to: 7  - symbol: Ag # 16    coordinates: [  0.597417450000000,  0.891566315000000,  0.928835240000000 ]    mass: 107.868200    reduced_to: 7  - symbol: In # 17    coordinates: [  0.914616520000000,  0.300220380000000,  0.066537620000000 ]    mass: 114.818000    reduced_to: 17  - symbol: In # 18    coordinates: [  0.914616520000000,  0.800220380000000,  0.066537620000000 ]    mass: 114.818000    reduced_to: 17  - symbol: In # 19    coordinates: [  0.914616520000000,  0.199779620000000,  0.566537620000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 20    coordinates: [  0.914616520000000,  0.699779620000000,  0.566537620000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 21    coordinates: [  0.728988950000000,  0.282156545000000,  0.263845230000000 ]    mass: 114.818000    reduced_to: 21  - symbol: In # 22    coordinates: [  0.728988950000000,  0.782156545000000,  0.263845230000000 ]    mass: 114.818000    reduced_to: 21  - symbol: In # 23    coordinates: [  0.728988950000000,  0.217843455000000,  0.763845230000000 ]    mass: 114.818000    reduced_to: 23  - symbol: In # 24    coordinates: [  0.728988950000000,  0.717843455000000,  0.763845230000000 ]    mass: 114.818000    reduced_to: 23  - symbol: In # 25    coordinates: [  0.414616520000000,  0.050220380000000,  0.066537620000000 ]    mass: 114.818000    reduced_to: 17  - symbol: In # 26    coordinates: [  0.414616520000000,  0.550220380000000,  0.066537620000000 ]    mass: 114.818000    reduced_to: 17  - symbol: In # 27    coordinates: [  0.414616520000000,  0.449779620000000,  0.566537620000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 28    coordinates: [  0.414616520000000,  0.949779620000000,  0.566537620000000 ]    mass: 114.818000    reduced_to: 19  - symbol: In # 29    coordinates: [  0.228988950000000,  0.032156545000000,  0.263845230000000 ]    mass: 114.818000    reduced_to: 21  - symbol: In # 30    coordinates: [  0.228988950000000,  0.532156545000000,  0.263845230000000 ]    mass: 114.818000    reduced_to: 21  - symbol: In # 31    coordinates: [  0.228988950000000,  0.467843455000000,  0.763845230000000 ]    mass: 114.818000    reduced_to: 23  - symbol: In # 32    coordinates: [  0.228988950000000,  0.967843455000000,  0.763845230000000 ]    mass: 114.818000    reduced_to: 23  - symbol: Ge # 33    coordinates: [  0.163332040000000,  0.381394505000000,  0.002422390000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 34    coordinates: [  0.163332040000000,  0.881394505000000,  0.002422390000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 35    coordinates: [  0.163332040000000,  0.118605495000000,  0.502422390000000 ]    mass: 72.640000    reduced_to: 35  - symbol: Ge # 36    coordinates: [  0.163332040000000,  0.618605495000000,  0.502422390000000 ]    mass: 72.640000    reduced_to: 35  - symbol: Ge # 37    coordinates: [  0.663332040000000,  0.131394505000000,  0.002422390000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 38    coordinates: [  0.663332040000000,  0.631394505000000,  0.002422390000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 39    coordinates: [  0.663332040000000,  0.368605495000000,  0.502422390000000 ]    mass: 72.640000    reduced_to: 35  - symbol: Ge # 40    coordinates: [  0.663332040000000,  0.868605495000000,  0.502422390000000 ]    mass: 72.640000    reduced_to: 35  - symbol: Se # 41    coordinates: [  0.859214860000000,  0.128870740000000,  0.044516640000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 42    coordinates: [  0.859214860000000,  0.628870740000000,  0.044516640000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 43    coordinates: [  0.859214860000000,  0.371129260000000,  0.544516640000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 44    coordinates: [  0.859214860000000,  0.871129260000000,  0.544516640000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 45    coordinates: [  0.905582230000000,  0.371065460000000,  0.253564700000000 ]    mass: 78.960000    reduced_to: 45  - symbol: Se # 46    coordinates: [  0.905582230000000,  0.871065460000000,  0.253564700000000 ]    mass: 78.960000    reduced_to: 45  - symbol: Se # 47    coordinates: [  0.905582230000000,  0.128934540000000,  0.753564700000000 ]    mass: 78.960000    reduced_to: 47  - symbol: Se # 48    coordinates: [  0.905582230000000,  0.628934540000000,  0.753564700000000 ]    mass: 78.960000    reduced_to: 47  - symbol: Se # 49    coordinates: [  0.579486820000000,  0.252961060000000,  0.059919980000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 50    coordinates: [  0.579486820000000,  0.752961060000000,  0.059919980000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 51    coordinates: [  0.579486820000000,  0.247038940000000,  0.559919980000000 ]    mass: 78.960000    reduced_to: 51  - symbol: Se # 52    coordinates: [  0.579486820000000,  0.747038940000000,  0.559919980000000 ]    mass: 78.960000    reduced_to: 51  - symbol: Se # 53    coordinates: [  0.078975000000000,  0.133878160000000,  0.305996140000000 ]    mass: 78.960000    reduced_to: 53  - symbol: Se # 54    coordinates: [  0.078975000000000,  0.633878160000000,  0.305996140000000 ]    mass: 78.960000    reduced_to: 53  - symbol: Se # 55    coordinates: [  0.078975000000000,  0.366121840000000,  0.805996140000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 56    coordinates: [  0.078975000000000,  0.866121840000000,  0.805996140000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 57    coordinates: [  0.781474670000000,  0.369198690000000,  0.874679700000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Se # 58    coordinates: [  0.781474670000000,  0.869198690000000,  0.874679700000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Se # 59    coordinates: [  0.781474670000000,  0.130801310000000,  0.374679700000000 ]    mass: 78.960000    reduced_to: 59  - symbol: Se # 60    coordinates: [  0.781474670000000,  0.630801310000000,  0.374679700000000 ]    mass: 78.960000    reduced_to: 59  - 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