# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/024983d3-d52c-40c3-8aba-3686318879a3/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 NaSc(GeO3)2 / C2/c (15) / materials id 8054](https://mdr.nims.go.jp/datasets/71797587-015d-4446-b11c-436693142b32)

## 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:  - [     5.120152285000000,    -4.562680990000000,     0.015998005000000 ] # a  - [     5.120152285000000,     4.562680990000000,     0.015998005000000 ] # b  - [    -1.680966420000000,     0.000000000000000,     5.326763220000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.631417470000000,  0.647213250000000,  0.979130890000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.352786750000000,  0.368582530000000,  0.520869110000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.368582530000000,  0.352786750000000,  0.020869110000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.647213250000000,  0.631417470000000,  0.479130890000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.377417910000000,  0.906854050000000,  0.692889260000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.093145950000000,  0.622582090000000,  0.807110740000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.622582090000000,  0.093145950000000,  0.307110740000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.906854050000000,  0.377417910000000,  0.192889260000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.972622050000000,  0.809691390000000,  0.362971120000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.190308610000000,  0.027377950000000,  0.137028880000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.027377950000000,  0.190308610000000,  0.637028880000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.809691390000000,  0.972622050000000,  0.862971120000000 ]    mass: 15.999400  - symbol: Na # 13    coordinates: [  0.303290250000000,  0.696709750000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 14    coordinates: [  0.696709750000000,  0.303290250000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Sc # 15    coordinates: [  0.900923580000000,  0.099076420000000,  0.250000000000000 ]    mass: 44.955912  - symbol: Sc # 16    coordinates: [  0.099076420000000,  0.900923580000000,  0.750000000000000 ]    mass: 44.955912  - symbol: Ge # 17    coordinates: [  0.804006670000000,  0.620102690000000,  0.262275870000000 ]    mass: 72.640000  - symbol: Ge # 18    coordinates: [  0.379897310000000,  0.195993330000000,  0.237724130000000 ]    mass: 72.640000  - symbol: Ge # 19    coordinates: [  0.195993330000000,  0.379897310000000,  0.737724130000000 ]    mass: 72.640000  - symbol: Ge # 20    coordinates: [  0.620102690000000,  0.804006670000000,  0.762275870000000 ]    mass: 72.640000  reciprocal_lattice: # without 2pi  - [     0.097557153754691,    -0.109584693976162,     0.030786106443908 ] # a*  - [     0.097557153754691,     0.109584693976162,     0.030786106443908 ] # b*  - [    -0.000585991818706,     0.000000000000000,     0.187546344031106 ] # c*unit_cell:  lattice:  - [    10.240304569999999,     0.000000000000000,     0.031996010000000 ] # a  - [     0.000000000000000,     9.125361979999999,     0.000000000000000 ] # b  - [    -1.680966420000000,     0.000000000000000,     5.326763220000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.139315360000000,  0.507897890000000,  0.979130890000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.860684640000000,  0.507897890000000,  0.520869110000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.860684640000000,  0.492102110000000,  0.020869110000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.139315360000000,  0.492102110000000,  0.479130890000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.142135980000000,  0.764718070000000,  0.692889260000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.857864020000000,  0.764718070000000,  0.807110740000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.857864020000000,  0.235281930000000,  0.307110740000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.142135980000000,  0.235281930000000,  0.192889260000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.391156720000000,  0.418534670000000,  0.362971120000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.608843280000000,  0.418534670000000,  0.137028880000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.608843280000000,  0.581465330000000,  0.637028880000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.391156720000000,  0.581465330000000,  0.862971120000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.639315360000000,  0.007897890000000,  0.979130890000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.360684640000000,  0.007897890000000,  0.520869110000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.360684640000000,  0.992102110000000,  0.020869110000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.639315360000000,  0.992102110000000,  0.479130890000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.642135980000000,  0.264718070000000,  0.692889260000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.357864020000000,  0.264718070000000,  0.807110740000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.357864020000000,  0.735281930000000,  0.307110740000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.642135980000000,  0.735281930000000,  0.192889260000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.891156720000000,  0.918534670000000,  0.362971120000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.108843280000000,  0.918534670000000,  0.137028880000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.108843280000000,  0.081465330000000,  0.637028880000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.891156720000000,  0.081465330000000,  0.862971120000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Na # 25    coordinates: [  0.000000000000000,  0.696709750000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 26    coordinates: [  0.000000000000000,  0.303290250000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 26  - symbol: Na # 27    coordinates: [  0.500000000000000,  0.196709750000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 28    coordinates: [  0.500000000000000,  0.803290250000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 26  - symbol: Sc # 29    coordinates: [  0.000000000000000,  0.099076420000000,  0.250000000000000 ]    mass: 44.955912    reduced_to: 29  - symbol: Sc # 30    coordinates: [  0.000000000000000,  0.900923580000000,  0.750000000000000 ]    mass: 44.955912    reduced_to: 30  - symbol: Sc # 31    coordinates: [  0.500000000000000,  0.599076420000000,  0.250000000000000 ]    mass: 44.955912    reduced_to: 29  - symbol: Sc # 32    coordinates: [  0.500000000000000,  0.400923580000000,  0.750000000000000 ]    mass: 44.955912    reduced_to: 30  - symbol: Ge # 33    coordinates: [  0.212054680000000,  0.408048010000000,  0.262275870000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 34    coordinates: [  0.787945320000000,  0.408048010000000,  0.237724130000000 ]    mass: 72.640000    reduced_to: 34  - symbol: Ge # 35    coordinates: [  0.787945320000000,  0.591951990000000,  0.737724130000000 ]    mass: 72.640000    reduced_to: 35  - symbol: Ge # 36    coordinates: [  0.212054680000000,  0.591951990000000,  0.762275870000000 ]    mass: 72.640000    reduced_to: 36  - symbol: Ge # 37    coordinates: [  0.712054680000000,  0.908048010000000,  0.262275870000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 38    coordinates: [  0.287945320000000,  0.908048010000000,  0.237724130000000 ]    mass: 72.640000    reduced_to: 34  - symbol: Ge # 39    coordinates: [  0.287945320000000,  0.091951990000000,  0.737724130000000 ]    mass: 72.640000    reduced_to: 35  - symbol: Ge # 40    coordinates: [  0.712054680000000,  0.091951990000000,  0.762275870000000 ]    mass: 72.640000    reduced_to: 36supercell:  lattice:  - [    10.240304569999999,     0.000000000000000,     0.031996010000000 ] # a  - [     0.000000000000000,     9.125361979999999,     0.000000000000000 ] # b  - [    -3.361932840000000,     0.000000000000000,    10.653526440000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.139315360000000,  0.507897890000000,  0.489565445000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.139315360000000,  0.507897890000000,  0.989565445000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.860684640000000,  0.507897890000000,  0.260434555000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.860684640000000,  0.507897890000000,  0.760434555000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.860684640000000,  0.492102110000000,  0.010434555000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.860684640000000,  0.492102110000000,  0.510434555000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.139315360000000,  0.492102110000000,  0.239565445000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.139315360000000,  0.492102110000000,  0.739565445000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.142135980000000,  0.764718070000000,  0.346444630000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.142135980000000,  0.764718070000000,  0.846444630000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.857864020000000,  0.764718070000000,  0.403555370000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.857864020000000,  0.764718070000000,  0.903555370000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.857864020000000,  0.235281930000000,  0.153555370000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.857864020000000,  0.235281930000000,  0.653555370000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.142135980000000,  0.235281930000000,  0.096444630000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.142135980000000,  0.235281930000000,  0.596444630000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.391156720000000,  0.418534670000000,  0.181485560000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.391156720000000,  0.418534670000000,  0.681485560000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.608843280000000,  0.418534670000000,  0.068514440000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.608843280000000,  0.418534670000000,  0.568514440000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.608843280000000,  0.581465330000000,  0.318514440000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.608843280000000,  0.581465330000000,  0.818514440000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.391156720000000,  0.581465330000000,  0.431485560000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.391156720000000,  0.581465330000000,  0.931485560000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.639315360000000,  0.007897890000000,  0.489565445000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.639315360000000,  0.007897890000000,  0.989565445000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.360684640000000,  0.007897890000000,  0.260434555000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.360684640000000,  0.007897890000000,  0.760434555000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 29    coordinates: [  0.360684640000000,  0.992102110000000,  0.010434555000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.360684640000000,  0.992102110000000,  0.510434555000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 31    coordinates: [  0.639315360000000,  0.992102110000000,  0.239565445000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.639315360000000,  0.992102110000000,  0.739565445000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 33    coordinates: [  0.642135980000000,  0.264718070000000,  0.346444630000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.642135980000000,  0.264718070000000,  0.846444630000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 35    coordinates: [  0.357864020000000,  0.264718070000000,  0.403555370000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.357864020000000,  0.264718070000000,  0.903555370000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 37    coordinates: [  0.357864020000000,  0.735281930000000,  0.153555370000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.357864020000000,  0.735281930000000,  0.653555370000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 39    coordinates: [  0.642135980000000,  0.735281930000000,  0.096444630000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.642135980000000,  0.735281930000000,  0.596444630000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 41    coordinates: [  0.891156720000000,  0.918534670000000,  0.181485560000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.891156720000000,  0.918534670000000,  0.681485560000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 43    coordinates: [  0.108843280000000,  0.918534670000000,  0.068514440000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.108843280000000,  0.918534670000000,  0.568514440000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 45    coordinates: [  0.108843280000000,  0.081465330000000,  0.318514440000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.108843280000000,  0.081465330000000,  0.818514440000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 47    coordinates: [  0.891156720000000,  0.081465330000000,  0.431485560000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.891156720000000,  0.081465330000000,  0.931485560000000 ]    mass: 15.999400    reduced_to: 23  - symbol: Na # 49    coordinates: [  0.000000000000000,  0.696709750000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 50    coordinates: [  0.000000000000000,  0.696709750000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 51    coordinates: [  0.000000000000000,  0.303290250000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 51  - symbol: Na # 52    coordinates: [  0.000000000000000,  0.303290250000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 51  - symbol: Na # 53    coordinates: [  0.500000000000000,  0.196709750000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 54    coordinates: [  0.500000000000000,  0.196709750000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 55    coordinates: [  0.500000000000000,  0.803290250000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 51  - symbol: Na # 56    coordinates: [  0.500000000000000,  0.803290250000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 51  - symbol: Sc # 57    coordinates: [  0.000000000000000,  0.099076420000000,  0.125000000000000 ]    mass: 44.955912    reduced_to: 57  - symbol: Sc # 58    coordinates: [  0.000000000000000,  0.099076420000000,  0.625000000000000 ]    mass: 44.955912    reduced_to: 57  - symbol: Sc # 59    coordinates: [  0.000000000000000,  0.900923580000000,  0.375000000000000 ]    mass: 44.955912    reduced_to: 59  - symbol: Sc # 60    coordinates: [  0.000000000000000,  0.900923580000000,  0.875000000000000 ]    mass: 44.955912    reduced_to: 59  - symbol: Sc # 61    coordinates: [  0.500000000000000,  0.599076420000000,  0.125000000000000 ]    mass: 44.955912    reduced_to: 57  - symbol: Sc # 62    coordinates: [  0.500000000000000,  0.599076420000000,  0.625000000000000 ]    mass: 44.955912    reduced_to: 57  - symbol: Sc # 63    coordinates: [  0.500000000000000,  0.400923580000000,  0.375000000000000 ]    mass: 44.955912    reduced_to: 59  - symbol: Sc # 64    coordinates: [  0.500000000000000,  0.400923580000000,  0.875000000000000 ]    mass: 44.955912    reduced_to: 59  - symbol: Ge # 65    coordinates: [  0.212054680000000,  0.408048010000000,  0.131137935000000 ]    mass: 72.640000    reduced_to: 65  - symbol: Ge # 66    coordinates: [  0.212054680000000,  0.408048010000000,  0.631137935000000 ]    mass: 72.640000    reduced_to: 65  - 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symbol: Ge # 75    coordinates: [  0.287945320000000,  0.908048010000000,  0.118862065000000 ]    mass: 72.640000    reduced_to: 67  - symbol: Ge # 76    coordinates: [  0.287945320000000,  0.908048010000000,  0.618862065000000 ]    mass: 72.640000    reduced_to: 67  - symbol: Ge # 77    coordinates: [  0.287945320000000,  0.091951990000000,  0.368862065000000 ]    mass: 72.640000    reduced_to: 69  - symbol: Ge # 78    coordinates: [  0.287945320000000,  0.091951990000000,  0.868862065000000 ]    mass: 72.640000    reduced_to: 69  - symbol: Ge # 79    coordinates: [  0.712054680000000,  0.091951990000000,  0.381137935000000 ]    mass: 72.640000    reduced_to: 71  - symbol: Ge # 80    coordinates: [  0.712054680000000,  0.091951990000000,  0.881137935000000 ]    mass: 72.640000    reduced_to: 71displacements:- atom:    1  displacement:    [   0.0099999511873119,  0.0000000000000000,  0.0000312450216692 ]  forces:  - [  -0.1202430200000000, -0.0444705700000000,  0.0562428500000000 ]  - 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