# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/06a89f72-2b38-46de-b20e-a876b5c9a315/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 K2Zn(GeO3)2 / C222_1 (20) / materials id 560398](https://mdr.nims.go.jp/datasets/b9d8800d-c524-42a6-b431-d17fed5059f8)

## 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: "C222_1"  number: 20  Hall_symbol: "C 2c 2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     3.208430845000000,    -4.909760840000000,     0.000000000000000 ] # a  - [     3.208430845000000,     4.909760840000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.847692060000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.937339080000000,  0.284297460000000,  0.076880840000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.715702540000000,  0.062660920000000,  0.423119160000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.062660920000000,  0.715702540000000,  0.576880840000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.284297460000000,  0.937339080000000,  0.923119160000000 ]    mass: 39.098300  - symbol: Zn # 5    coordinates: [  0.799073640000000,  0.200926360000000,  0.750000000000000 ]    mass: 65.380000  - symbol: Zn # 6    coordinates: [  0.200926360000000,  0.799073640000000,  0.250000000000000 ]    mass: 65.380000  - symbol: Ge # 7    coordinates: [  0.350132470000000,  0.330791630000000,  0.639639410000000 ]    mass: 72.640000  - symbol: Ge # 8    coordinates: [  0.669208370000000,  0.649867530000000,  0.860360590000000 ]    mass: 72.640000  - symbol: Ge # 9    coordinates: [  0.649867530000000,  0.669208370000000,  0.139639410000000 ]    mass: 72.640000  - symbol: Ge # 10    coordinates: [  0.330791630000000,  0.350132470000000,  0.360360590000000 ]    mass: 72.640000  - symbol: O  # 11    coordinates: [  0.465229240000000,  0.109759640000000,  0.677846080000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.211496840000000,  0.028459820000000,  0.382108350000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.028459820000000,  0.211496840000000,  0.617891650000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.534770760000000,  0.890240360000000,  0.177846080000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.494925000000000,  0.494925000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.788503160000000,  0.971540180000000,  0.882108350000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.425211360000000,  0.574788640000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.971540180000000,  0.788503160000000,  0.117891650000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.505075000000000,  0.505075000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.574788640000000,  0.425211360000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.890240360000000,  0.534770760000000,  0.822153920000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.109759640000000,  0.465229240000000,  0.322153920000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.155839419378229,    -0.101837954290254,     0.000000000000000 ] # a*  - [     0.155839419378229,     0.101837954290254,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.092185507706973 ] # c*unit_cell:  lattice:  - [     6.416861690000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.819521679999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.847692060000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.110818270000000,  0.173479190000000,  0.076880840000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.889181730000000,  0.173479190000000,  0.423119160000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.889181730000000,  0.826520810000000,  0.576880840000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.110818270000000,  0.826520810000000,  0.923119160000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.610818270000000,  0.673479190000000,  0.076880840000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.389181730000000,  0.673479190000000,  0.423119160000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 7    coordinates: [  0.389181730000000,  0.326520810000000,  0.576880840000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 8    coordinates: [  0.610818270000000,  0.326520810000000,  0.923119160000000 ]    mass: 39.098300    reduced_to: 4  - symbol: Zn # 9    coordinates: [  0.000000000000000,  0.200926360000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 9  - symbol: Zn # 10    coordinates: [  0.000000000000000,  0.799073640000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 10  - symbol: Zn # 11    coordinates: [  0.500000000000000,  0.700926360000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 9  - symbol: Zn # 12    coordinates: [  0.500000000000000,  0.299073640000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 10  - symbol: Ge # 13    coordinates: [  0.340462050000000,  0.990329580000000,  0.639639410000000 ]    mass: 72.640000    reduced_to: 13  - symbol: Ge # 14    coordinates: [  0.659537950000000,  0.990329580000000,  0.860360590000000 ]    mass: 72.640000    reduced_to: 14  - symbol: Ge # 15    coordinates: [  0.659537950000000,  0.009670420000000,  0.139639410000000 ]    mass: 72.640000    reduced_to: 15  - symbol: Ge # 16    coordinates: [  0.340462050000000,  0.009670420000000,  0.360360590000000 ]    mass: 72.640000    reduced_to: 16  - symbol: Ge # 17    coordinates: [  0.840462050000000,  0.490329580000000,  0.639639410000000 ]    mass: 72.640000    reduced_to: 13  - symbol: Ge # 18    coordinates: [  0.159537950000000,  0.490329580000000,  0.860360590000000 ]    mass: 72.640000    reduced_to: 14  - symbol: Ge # 19    coordinates: [  0.159537950000000,  0.509670420000000,  0.139639410000000 ]    mass: 72.640000    reduced_to: 15  - symbol: Ge # 20    coordinates: [  0.840462050000000,  0.509670420000000,  0.360360590000000 ]    mass: 72.640000    reduced_to: 16  - symbol: O  # 21    coordinates: [  0.287494440000000,  0.822265200000000,  0.677846080000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.119978330000000,  0.908481490000000,  0.382108350000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.119978330000000,  0.091518510000000,  0.617891650000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.712505560000000,  0.177734800000000,  0.177846080000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.494925000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.880021670000000,  0.091518510000000,  0.882108350000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.574788640000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.880021670000000,  0.908481490000000,  0.117891650000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.505075000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.000000000000000,  0.425211360000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.712505560000000,  0.822265200000000,  0.822153920000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.287494440000000,  0.177734800000000,  0.322153920000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.787494440000000,  0.322265200000000,  0.677846080000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.619978330000000,  0.408481490000000,  0.382108350000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.619978330000000,  0.591518510000000,  0.617891650000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.212505560000000,  0.677734800000000,  0.177846080000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 37    coordinates: [  0.994925000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.380021670000000,  0.591518510000000,  0.882108350000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.500000000000000,  0.074788640000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 40    coordinates: [  0.380021670000000,  0.408481490000000,  0.117891650000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 41    coordinates: [  0.005075000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 42    coordinates: [  0.500000000000000,  0.925211360000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 43    coordinates: [  0.212505560000000,  0.322265200000000,  0.822153920000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 44    coordinates: [  0.787494440000000,  0.677734800000000,  0.322153920000000 ]    mass: 15.999400    reduced_to: 32supercell:  lattice:  - [    12.833723380000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.819521679999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.847692060000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.055409135000000,  0.173479190000000,  0.076880840000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.555409135000000,  0.173479190000000,  0.076880840000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.444590865000000,  0.173479190000000,  0.423119160000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.944590865000000,  0.173479190000000,  0.423119160000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 5    coordinates: [  0.444590865000000,  0.826520810000000,  0.576880840000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.944590865000000,  0.826520810000000,  0.576880840000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 7    coordinates: [  0.055409135000000,  0.826520810000000,  0.923119160000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.555409135000000,  0.826520810000000,  0.923119160000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 9    coordinates: [  0.305409135000000,  0.673479190000000,  0.076880840000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 10    coordinates: [  0.805409135000000,  0.673479190000000,  0.076880840000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 11    coordinates: [  0.194590865000000,  0.673479190000000,  0.423119160000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 12    coordinates: [  0.694590865000000,  0.673479190000000,  0.423119160000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 13    coordinates: [  0.194590865000000,  0.326520810000000,  0.576880840000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 14    coordinates: [  0.694590865000000,  0.326520810000000,  0.576880840000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 15    coordinates: [  0.305409135000000,  0.326520810000000,  0.923119160000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 16    coordinates: [  0.805409135000000,  0.326520810000000,  0.923119160000000 ]    mass: 39.098300    reduced_to: 7  - symbol: Zn # 17    coordinates: [  0.000000000000000,  0.200926360000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 17  - symbol: Zn # 18    coordinates: [  0.500000000000000,  0.200926360000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 17  - symbol: Zn # 19    coordinates: [  0.000000000000000,  0.799073640000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 19  - symbol: Zn # 20    coordinates: [  0.500000000000000,  0.799073640000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 19  - symbol: Zn # 21    coordinates: [  0.250000000000000,  0.700926360000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 17  - symbol: Zn # 22    coordinates: [  0.750000000000000,  0.700926360000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 17  - symbol: Zn # 23    coordinates: [  0.250000000000000,  0.299073640000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 19  - symbol: Zn # 24    coordinates: [  0.750000000000000,  0.299073640000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 19  - symbol: Ge # 25    coordinates: [  0.170231025000000,  0.990329580000000,  0.639639410000000 ]    mass: 72.640000    reduced_to: 25  - symbol: Ge # 26    coordinates: [  0.670231025000000,  0.990329580000000,  0.639639410000000 ]    mass: 72.640000    reduced_to: 25  - symbol: Ge # 27    coordinates: [  0.329768975000000,  0.990329580000000,  0.860360590000000 ]    mass: 72.640000    reduced_to: 27  - symbol: Ge # 28    coordinates: [  0.829768975000000,  0.990329580000000,  0.860360590000000 ]    mass: 72.640000    reduced_to: 27  - symbol: Ge # 29    coordinates: [  0.329768975000000,  0.009670420000000,  0.139639410000000 ]    mass: 72.640000    reduced_to: 29  - symbol: Ge # 30    coordinates: [  0.829768975000000,  0.009670420000000,  0.139639410000000 ]    mass: 72.640000    reduced_to: 29  - symbol: Ge # 31    coordinates: [  0.170231025000000,  0.009670420000000,  0.360360590000000 ]    mass: 72.640000    reduced_to: 31  - symbol: Ge # 32    coordinates: [  0.670231025000000,  0.009670420000000,  0.360360590000000 ]    mass: 72.640000    reduced_to: 31  - symbol: Ge # 33    coordinates: [  0.420231025000000,  0.490329580000000,  0.639639410000000 ]    mass: 72.640000    reduced_to: 25  - symbol: Ge # 34    coordinates: [  0.920231025000000,  0.490329580000000,  0.639639410000000 ]    mass: 72.640000    reduced_to: 25  - symbol: Ge # 35    coordinates: [  0.079768975000000,  0.490329580000000,  0.860360590000000 ]    mass: 72.640000    reduced_to: 27  - symbol: Ge # 36    coordinates: [  0.579768975000000,  0.490329580000000,  0.860360590000000 ]    mass: 72.640000    reduced_to: 27  - symbol: Ge # 37    coordinates: [  0.079768975000000,  0.509670420000000,  0.139639410000000 ]    mass: 72.640000    reduced_to: 29  - symbol: Ge # 38    coordinates: [  0.579768975000000,  0.509670420000000,  0.139639410000000 ]    mass: 72.640000    reduced_to: 29  - symbol: Ge # 39    coordinates: [  0.420231025000000,  0.509670420000000,  0.360360590000000 ]    mass: 72.640000    reduced_to: 31  - symbol: Ge # 40    coordinates: [  0.920231025000000,  0.509670420000000,  0.360360590000000 ]    mass: 72.640000    reduced_to: 31  - symbol: O  # 41    coordinates: [  0.143747220000000,  0.822265200000000,  0.677846080000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.643747220000000,  0.822265200000000,  0.677846080000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.059989165000000,  0.908481490000000,  0.382108350000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.559989165000000,  0.908481490000000,  0.382108350000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.059989165000000,  0.091518510000000,  0.617891650000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.559989165000000,  0.091518510000000,  0.617891650000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.356252780000000,  0.177734800000000,  0.177846080000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.856252780000000,  0.177734800000000,  0.177846080000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.247462500000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.747462500000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.440010835000000,  0.091518510000000,  0.882108350000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.940010835000000,  0.091518510000000,  0.882108350000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.000000000000000,  0.574788640000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.500000000000000,  0.574788640000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.440010835000000,  0.908481490000000,  0.117891650000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.940010835000000,  0.908481490000000,  0.117891650000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.252537500000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.752537500000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.000000000000000,  0.425211360000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.500000000000000,  0.425211360000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 59  - 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