# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b550d735-2829-4168-8447-4700938719f5/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 In2Si(AgSe3)2 / Cc (9) / materials id 640614](https://mdr.nims.go.jp/datasets/9e1ef296-fb3d-4f6f-93ad-1595069a0437)

## 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:  - [     6.306345505000000,    -3.702943330000000,    -0.015565995000000 ] # a  - [     6.306345505000000,     3.702943330000000,    -0.015565995000000 ] # b  - [    -4.208442480000000,     0.000000000000000,    11.812960309999999 ] # c  points:  - symbol: In # 1    coordinates: [  0.481478960000000,  0.682724780000000,  0.938226760000000 ]    mass: 114.818000  - symbol: In # 2    coordinates: [  0.682724780000000,  0.481478960000000,  0.438226760000000 ]    mass: 114.818000  - symbol: In # 3    coordinates: [  0.702410820000000,  0.827950740000000,  0.739518110000000 ]    mass: 114.818000  - symbol: In # 4    coordinates: [  0.827950740000000,  0.702410820000000,  0.239518110000000 ]    mass: 114.818000  - symbol: Si # 5    coordinates: [  0.596703970000000,  0.065302410000000,  0.499048090000000 ]    mass: 28.085500  - symbol: Si # 6    coordinates: [  0.065302410000000,  0.596703970000000,  0.999048090000000 ]    mass: 28.085500  - symbol: Ag # 7    coordinates: [  0.192071660000000,  0.605816340000000,  0.579588500000000 ]    mass: 107.868200  - symbol: Ag # 8    coordinates: [  0.201433110000000,  0.010140090000000,  0.252047290000000 ]    mass: 107.868200  - symbol: Ag # 9    coordinates: [  0.605816340000000,  0.192071660000000,  0.079588500000000 ]    mass: 107.868200  - symbol: Ag # 10    coordinates: [  0.010140090000000,  0.201433110000000,  0.752047290000000 ]    mass: 107.868200  - symbol: Se # 11    coordinates: [  0.886255730000000,  0.396628930000000,  0.955902690000000 ]    mass: 78.960000  - symbol: Se # 12    coordinates: [  0.901695070000000,  0.917963810000000,  0.945413200000000 ]    mass: 78.960000  - symbol: Se # 13    coordinates: [  0.345582320000000,  0.833090800000000,  0.750085310000000 ]    mass: 78.960000  - symbol: Se # 14    coordinates: [  0.917963810000000,  0.901695070000000,  0.445413200000000 ]    mass: 78.960000  - symbol: Se # 15    coordinates: [  0.470684880000000,  0.955276480000000,  0.128617500000000 ]    mass: 78.960000  - symbol: Se # 16    coordinates: [  0.180031800000000,  0.638401080000000,  0.189171270000000 ]    mass: 78.960000  - symbol: Se # 17    coordinates: [  0.396628930000000,  0.886255730000000,  0.455902690000000 ]    mass: 78.960000  - symbol: Se # 18    coordinates: [  0.833090800000000,  0.345582320000000,  0.250085310000000 ]    mass: 78.960000  - symbol: Se # 19    coordinates: [  0.955276480000000,  0.470684880000000,  0.628617500000000 ]    mass: 78.960000  - symbol: Se # 20    coordinates: [  0.350943740000000,  0.391812440000000,  0.909481270000000 ]    mass: 78.960000  - symbol: Se # 21    coordinates: [  0.391812440000000,  0.350943740000000,  0.409481270000000 ]    mass: 78.960000  - symbol: Se # 22    coordinates: [  0.638401080000000,  0.180031800000000,  0.689171270000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [     0.079355002287894,    -0.135027721312710,     0.028270725869295 ] # a*  - [     0.079355002287894,     0.135027721312710,     0.028270725869295 ] # b*  - [     0.000209132941519,     0.000000000000000,     0.084727290847476 ] # c*unit_cell:  lattice:  - [    12.612691010000001,     0.000000000000000,    -0.031131990000000 ] # a  - [     0.000000000000000,     7.405886660000000,     0.000000000000000 ] # b  - [    -4.208442480000000,     0.000000000000000,    11.812960309999999 ] # c  points:  - symbol: In # 1    coordinates: [  0.082101870000000,  0.600622910000000,  0.938226760000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 2    coordinates: [  0.082101870000000,  0.399377090000000,  0.438226760000000 ]    mass: 114.818000    reduced_to: 2  - symbol: In # 3    coordinates: [  0.265180780000000,  0.562769960000000,  0.739518110000000 ]    mass: 114.818000    reduced_to: 3  - symbol: In # 4    coordinates: [  0.265180780000000,  0.437230040000000,  0.239518110000000 ]    mass: 114.818000    reduced_to: 4  - symbol: In # 5    coordinates: [  0.582101870000000,  0.100622910000000,  0.938226760000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 6    coordinates: [  0.582101870000000,  0.899377090000000,  0.438226760000000 ]    mass: 114.818000    reduced_to: 2  - symbol: In # 7    coordinates: [  0.765180780000000,  0.062769960000000,  0.739518110000000 ]    mass: 114.818000    reduced_to: 3  - symbol: In # 8    coordinates: [  0.765180780000000,  0.937230040000000,  0.239518110000000 ]    mass: 114.818000    reduced_to: 4  - symbol: Si # 9    coordinates: [  0.831003190000000,  0.234299220000000,  0.499048090000000 ]    mass: 28.085500    reduced_to: 9  - symbol: Si # 10    coordinates: [  0.831003190000000,  0.765700780000000,  0.999048090000000 ]    mass: 28.085500    reduced_to: 10  - symbol: Si # 11    coordinates: [  0.331003190000000,  0.734299220000000,  0.499048090000000 ]    mass: 28.085500    reduced_to: 9  - symbol: Si # 12    coordinates: [  0.331003190000000,  0.265700780000000,  0.999048090000000 ]    mass: 28.085500    reduced_to: 10  - symbol: Ag # 13    coordinates: [  0.898944000000000,  0.706872340000000,  0.579588500000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 14    coordinates: [  0.605786600000000,  0.404353490000000,  0.252047290000000 ]    mass: 107.868200    reduced_to: 14  - symbol: Ag # 15    coordinates: [  0.898944000000000,  0.293127660000000,  0.079588500000000 ]    mass: 107.868200    reduced_to: 15  - symbol: Ag # 16    coordinates: [  0.605786600000000,  0.595646510000000,  0.752047290000000 ]    mass: 107.868200    reduced_to: 16  - symbol: Ag # 17    coordinates: [  0.398944000000000,  0.206872340000000,  0.579588500000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 18    coordinates: [  0.105786600000000,  0.904353490000000,  0.252047290000000 ]    mass: 107.868200    reduced_to: 14  - symbol: Ag # 19    coordinates: [  0.398944000000000,  0.793127660000000,  0.079588500000000 ]    mass: 107.868200    reduced_to: 15  - symbol: Ag # 20    coordinates: [  0.105786600000000,  0.095646510000000,  0.752047290000000 ]    mass: 107.868200    reduced_to: 16  - symbol: Se # 21    coordinates: [  0.141442330000000,  0.255186600000000,  0.955902690000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.409829440000000,  0.508134370000000,  0.945413200000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 23    coordinates: [  0.089336560000000,  0.743754240000000,  0.750085310000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 24    coordinates: [  0.409829440000000,  0.491865630000000,  0.445413200000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Se # 25    coordinates: [  0.212980680000000,  0.742295800000000,  0.128617500000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.909216440000000,  0.729184640000000,  0.189171270000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 27    coordinates: [  0.141442330000000,  0.744813400000000,  0.455902690000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 28    coordinates: [  0.089336560000000,  0.256245760000000,  0.250085310000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 29    coordinates: [  0.212980680000000,  0.257704200000000,  0.628617500000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 30    coordinates: [  0.871378090000000,  0.520434350000000,  0.909481270000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 31    coordinates: [  0.871378090000000,  0.479565650000000,  0.409481270000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 32    coordinates: [  0.909216440000000,  0.270815360000000,  0.689171270000000 ]    mass: 78.960000    reduced_to: 32  - symbol: Se # 33    coordinates: [  0.641442330000000,  0.755186600000000,  0.955902690000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 34    coordinates: [  0.909829440000000,  0.008134370000000,  0.945413200000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 35    coordinates: [  0.589336560000000,  0.243754240000000,  0.750085310000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 36    coordinates: [  0.909829440000000,  0.991865630000000,  0.445413200000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Se # 37    coordinates: [  0.712980680000000,  0.242295800000000,  0.128617500000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 38    coordinates: [  0.409216440000000,  0.229184640000000,  0.189171270000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 39    coordinates: [  0.641442330000000,  0.244813400000000,  0.455902690000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 40    coordinates: [  0.589336560000000,  0.756245760000000,  0.250085310000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 41    coordinates: [  0.712980680000000,  0.757704200000000,  0.628617500000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 42    coordinates: [  0.371378090000000,  0.020434350000000,  0.909481270000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 43    coordinates: [  0.371378090000000,  0.979565650000000,  0.409481270000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 44    coordinates: [  0.409216440000000,  0.770815360000000,  0.689171270000000 ]    mass: 78.960000    reduced_to: 32supercell:  lattice:  - [    12.612691010000001,     0.000000000000000,    -0.031131990000000 ] # a  - [     0.000000000000000,    14.811773320000000,     0.000000000000000 ] # b  - [    -4.208442480000000,     0.000000000000000,    11.812960309999999 ] # c  points:  - symbol: In # 1    coordinates: [  0.082101870000000,  0.300311455000000,  0.938226760000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 2    coordinates: [  0.082101870000000,  0.800311455000000,  0.938226760000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 3    coordinates: [  0.082101870000000,  0.199688545000000,  0.438226760000000 ]    mass: 114.818000    reduced_to: 3  - symbol: In # 4    coordinates: [  0.082101870000000,  0.699688545000000,  0.438226760000000 ]    mass: 114.818000    reduced_to: 3  - symbol: In # 5    coordinates: [  0.265180780000000,  0.281384980000000,  0.739518110000000 ]    mass: 114.818000    reduced_to: 5  - symbol: In # 6    coordinates: [  0.265180780000000,  0.781384980000000,  0.739518110000000 ]    mass: 114.818000    reduced_to: 5  - symbol: In # 7    coordinates: [  0.265180780000000,  0.218615020000000,  0.239518110000000 ]    mass: 114.818000    reduced_to: 7  - symbol: In # 8    coordinates: [  0.265180780000000,  0.718615020000000,  0.239518110000000 ]    mass: 114.818000    reduced_to: 7  - symbol: In # 9    coordinates: [  0.582101870000000,  0.050311455000000,  0.938226760000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 10    coordinates: [  0.582101870000000,  0.550311455000000,  0.938226760000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 11    coordinates: [  0.582101870000000,  0.449688545000000,  0.438226760000000 ]    mass: 114.818000    reduced_to: 3  - symbol: In # 12    coordinates: [  0.582101870000000,  0.949688545000000,  0.438226760000000 ]    mass: 114.818000    reduced_to: 3  - symbol: In # 13    coordinates: [  0.765180780000000,  0.031384980000000,  0.739518110000000 ]    mass: 114.818000    reduced_to: 5  - symbol: In # 14    coordinates: [  0.765180780000000,  0.531384980000000,  0.739518110000000 ]    mass: 114.818000    reduced_to: 5  - symbol: In # 15    coordinates: [  0.765180780000000,  0.468615020000000,  0.239518110000000 ]    mass: 114.818000    reduced_to: 7  - symbol: In # 16    coordinates: [  0.765180780000000,  0.968615020000000,  0.239518110000000 ]    mass: 114.818000    reduced_to: 7  - symbol: Si # 17    coordinates: [  0.831003190000000,  0.117149610000000,  0.499048090000000 ]    mass: 28.085500    reduced_to: 17  - symbol: Si # 18    coordinates: [  0.831003190000000,  0.617149610000000,  0.499048090000000 ]    mass: 28.085500    reduced_to: 17  - symbol: Si # 19    coordinates: [  0.831003190000000,  0.382850390000000,  0.999048090000000 ]    mass: 28.085500    reduced_to: 19  - symbol: Si # 20    coordinates: [  0.831003190000000,  0.882850390000000,  0.999048090000000 ]    mass: 28.085500    reduced_to: 19  - symbol: Si # 21    coordinates: [  0.331003190000000,  0.367149610000000,  0.499048090000000 ]    mass: 28.085500    reduced_to: 17  - symbol: Si # 22    coordinates: [  0.331003190000000,  0.867149610000000,  0.499048090000000 ]    mass: 28.085500    reduced_to: 17  - symbol: Si # 23    coordinates: [  0.331003190000000,  0.132850390000000,  0.999048090000000 ]    mass: 28.085500    reduced_to: 19  - symbol: Si # 24    coordinates: [  0.331003190000000,  0.632850390000000,  0.999048090000000 ]    mass: 28.085500    reduced_to: 19  - symbol: Ag # 25    coordinates: [  0.898944000000000,  0.353436170000000,  0.579588500000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 26    coordinates: [  0.898944000000000,  0.853436170000000,  0.579588500000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 27    coordinates: [  0.605786600000000,  0.202176745000000,  0.252047290000000 ]    mass: 107.868200    reduced_to: 27  - symbol: Ag # 28    coordinates: [  0.605786600000000,  0.702176745000000,  0.252047290000000 ]    mass: 107.868200    reduced_to: 27  - symbol: Ag # 29    coordinates: [  0.898944000000000,  0.146563830000000,  0.079588500000000 ]    mass: 107.868200    reduced_to: 29  - symbol: Ag # 30    coordinates: [  0.898944000000000,  0.646563830000000,  0.079588500000000 ]    mass: 107.868200    reduced_to: 29  - symbol: Ag # 31    coordinates: [  0.605786600000000,  0.297823255000000,  0.752047290000000 ]    mass: 107.868200    reduced_to: 31  - symbol: Ag # 32    coordinates: [  0.605786600000000,  0.797823255000000,  0.752047290000000 ]    mass: 107.868200    reduced_to: 31  - symbol: Ag # 33    coordinates: [  0.398944000000000,  0.103436170000000,  0.579588500000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 34    coordinates: [  0.398944000000000,  0.603436170000000,  0.579588500000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 35    coordinates: [  0.105786600000000,  0.452176745000000,  0.252047290000000 ]    mass: 107.868200    reduced_to: 27  - symbol: Ag # 36    coordinates: [  0.105786600000000,  0.952176745000000,  0.252047290000000 ]    mass: 107.868200    reduced_to: 27  - symbol: Ag # 37    coordinates: [  0.398944000000000,  0.396563830000000,  0.079588500000000 ]    mass: 107.868200    reduced_to: 29  - symbol: Ag # 38    coordinates: [  0.398944000000000,  0.896563830000000,  0.079588500000000 ]    mass: 107.868200    reduced_to: 29  - symbol: Ag # 39    coordinates: [  0.105786600000000,  0.047823255000000,  0.752047290000000 ]    mass: 107.868200    reduced_to: 31  - symbol: Ag # 40    coordinates: [  0.105786600000000,  0.547823255000000,  0.752047290000000 ]    mass: 107.868200    reduced_to: 31  - symbol: Se # 41    coordinates: [  0.141442330000000,  0.127593300000000,  0.955902690000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 42    coordinates: [  0.141442330000000,  0.627593300000000,  0.955902690000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 43    coordinates: [  0.409829440000000,  0.254067185000000,  0.945413200000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 44    coordinates: [  0.409829440000000,  0.754067185000000,  0.945413200000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 45    coordinates: [  0.089336560000000,  0.371877120000000,  0.750085310000000 ]    mass: 78.960000    reduced_to: 45  - symbol: Se # 46    coordinates: [  0.089336560000000,  0.871877120000000,  0.750085310000000 ]    mass: 78.960000    reduced_to: 45  - symbol: Se # 47    coordinates: [  0.409829440000000,  0.245932815000000,  0.445413200000000 ]    mass: 78.960000    reduced_to: 47  - symbol: Se # 48    coordinates: [  0.409829440000000,  0.745932815000000,  0.445413200000000 ]    mass: 78.960000    reduced_to: 47  - symbol: Se # 49    coordinates: [  0.212980680000000,  0.371147900000000,  0.128617500000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 50    coordinates: [  0.212980680000000,  0.871147900000000,  0.128617500000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 51    coordinates: [  0.909216440000000,  0.364592320000000,  0.189171270000000 ]    mass: 78.960000    reduced_to: 51  - symbol: Se # 52    coordinates: [  0.909216440000000,  0.864592320000000,  0.189171270000000 ]    mass: 78.960000    reduced_to: 51  - symbol: Se # 53    coordinates: [  0.141442330000000,  0.372406700000000,  0.455902690000000 ]    mass: 78.960000    reduced_to: 53  - symbol: Se # 54    coordinates: [  0.141442330000000,  0.872406700000000,  0.455902690000000 ]    mass: 78.960000    reduced_to: 53  - symbol: Se # 55    coordinates: [  0.089336560000000,  0.128122880000000,  0.250085310000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 56    coordinates: [  0.089336560000000,  0.628122880000000,  0.250085310000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 57    coordinates: [  0.212980680000000,  0.128852100000000,  0.628617500000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Se # 58    coordinates: [  0.212980680000000,  0.628852100000000,  0.628617500000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Se # 59    coordinates: [  0.871378090000000,  0.260217175000000,  0.909481270000000 ]    mass: 78.960000    reduced_to: 59  - symbol: Se # 60    coordinates: [  0.871378090000000,  0.760217175000000,  0.909481270000000 ]    mass: 78.960000    reduced_to: 59  - 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