# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b907893a-a3e5-4a60-8d53-2c962324dcdb/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 K2Be2Zn2Si3O11 / Imma (74) / materials id 557516](https://mdr.nims.go.jp/datasets/13e184e5-f4e5-4fb0-84d3-4b402ab97c21)

## 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: "Imma"  number: 74  Hall_symbol: "-I 2b 2"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -4.829251910000000,     3.387207660000000,     7.519510100000000 ] # a  - [     4.829251910000000,    -3.387207660000000,     7.519510100000000 ] # b  - [     4.829251910000000,     3.387207660000000,    -7.519510100000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.362157250000000,  0.612157250000000,  0.750000000000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.050393950000000,  0.800393950000000,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.637842750000000,  0.387842750000000,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.949606050000000,  0.199606050000000,  0.750000000000000 ]    mass: 39.098300  - symbol: Be # 5    coordinates: [  0.325704360000000,  0.000000000000000,  0.825704360000000 ]    mass: 9.012182  - symbol: Be # 6    coordinates: [  0.674295640000000,  0.500000000000000,  0.674295640000000 ]    mass: 9.012182  - symbol: Be # 7    coordinates: [  0.674295640000000,  0.000000000000000,  0.174295640000000 ]    mass: 9.012182  - symbol: Be # 8    coordinates: [  0.325704360000000,  0.500000000000000,  0.325704360000000 ]    mass: 9.012182  - symbol: Zn # 9    coordinates: [  0.000000000000000,  0.150396090000000,  0.150396090000000 ]    mass: 65.380000  - symbol: Zn # 10    coordinates: [  0.500000000000000,  0.849603910000000,  0.349603910000000 ]    mass: 65.380000  - symbol: Zn # 11    coordinates: [  0.500000000000000,  0.150396090000000,  0.650396090000000 ]    mass: 65.380000  - symbol: Zn # 12    coordinates: [  0.000000000000000,  0.849603910000000,  0.849603910000000 ]    mass: 65.380000  - symbol: Si # 13    coordinates: [  0.134132140000000,  0.224109020000000,  0.589976880000000 ]    mass: 28.085500  - symbol: Si # 14    coordinates: [  0.134132140000000,  0.544155260000000,  0.910023120000000 ]    mass: 28.085500  - symbol: Si # 15    coordinates: [  0.865867860000000,  0.775890980000000,  0.410023120000000 ]    mass: 28.085500  - symbol: Si # 16    coordinates: [  0.401931030000000,  0.151931030000000,  0.250000000000000 ]    mass: 28.085500  - symbol: Si # 17    coordinates: [  0.598068970000000,  0.848068970000000,  0.750000000000000 ]    mass: 28.085500  - symbol: Si # 18    coordinates: [  0.865867860000000,  0.455844740000000,  0.089976880000000 ]    mass: 28.085500  - symbol: O  # 19    coordinates: [  0.536051890000000,  0.924974830000000,  0.888922940000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.536051890000000,  0.647128950000000,  0.611077060000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.279326090000000,  0.144397420000000,  0.765803230000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.825433980000000,  0.575433980000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.224374450000000,  0.733989820000000,  0.009615370000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.174566020000000,  0.424566020000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.859412530000000,  0.911205350000000,  0.948207180000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.224374450000000,  0.214759080000000,  0.490384630000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.775625550000000,  0.785240920000000,  0.509615370000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.720673910000000,  0.486477140000000,  0.865071330000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.121405810000000,  0.486477140000000,  0.265803230000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.463948110000000,  0.075025170000000,  0.111077060000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.878594190000000,  0.144397420000000,  0.365071330000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.878594190000000,  0.513522860000000,  0.734196770000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.720673910000000,  0.855602580000000,  0.234196770000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.279326090000000,  0.513522860000000,  0.134928670000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.537001830000000,  0.088794650000000,  0.448207180000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.775625550000000,  0.266010180000000,  0.990384630000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.140587470000000,  0.088794650000000,  0.051792820000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.462998170000000,  0.911205350000000,  0.551792820000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.463948110000000,  0.352871050000000,  0.388922940000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.121405810000000,  0.855602580000000,  0.634928670000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.147614215067050,     0.066493693518677 ] # a*  - [     0.103535704767159,     0.000000000000000,     0.066493693518677 ] # b*  - [     0.103535704767159,     0.147614215067050,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     9.658503820000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.774415320000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.039020200000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.500000000000000,  0.250000000000000,  0.112157250000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.750000000000000,  0.300393950000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.250000000000000,  0.387842750000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.000000000000000,  0.750000000000000,  0.199606050000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.000000000000000,  0.750000000000000,  0.612157250000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.000000000000000,  0.250000000000000,  0.800393950000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 7    coordinates: [  0.500000000000000,  0.750000000000000,  0.887842750000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 8    coordinates: [  0.500000000000000,  0.250000000000000,  0.699606050000000 ]    mass: 39.098300    reduced_to: 4  - symbol: Be # 9    coordinates: [  0.750000000000000,  0.075704360000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 10    coordinates: [  0.750000000000000,  0.924295640000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 10  - symbol: Be # 11    coordinates: [  0.750000000000000,  0.424295640000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 11  - symbol: Be # 12    coordinates: [  0.250000000000000,  0.075704360000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 12  - symbol: Be # 13    coordinates: [  0.250000000000000,  0.575704360000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 14    coordinates: [  0.250000000000000,  0.424295640000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 10  - symbol: Be # 15    coordinates: [  0.250000000000000,  0.924295640000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 11  - symbol: Be # 16    coordinates: [  0.750000000000000,  0.575704360000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 12  - symbol: Zn # 17    coordinates: [  0.650396090000000,  0.500000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 17  - symbol: Zn # 18    coordinates: [  0.849603910000000,  0.500000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 18  - symbol: Zn # 19    coordinates: [  0.650396090000000,  0.000000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 19  - symbol: Zn # 20    coordinates: [  0.849603910000000,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 20  - symbol: Zn # 21    coordinates: [  0.150396090000000,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 17  - symbol: Zn # 22    coordinates: [  0.349603910000000,  0.000000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 18  - symbol: Zn # 23    coordinates: [  0.150396090000000,  0.500000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 19  - symbol: Zn # 24    coordinates: [  0.349603910000000,  0.500000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 20  - symbol: Si # 25    coordinates: [  0.839976880000000,  0.750000000000000,  0.384132140000000 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 26    coordinates: [  0.660023120000000,  0.250000000000000,  0.884132140000000 ]    mass: 28.085500    reduced_to: 26  - symbol: Si # 27    coordinates: [  0.660023120000000,  0.750000000000000,  0.115867860000000 ]    mass: 28.085500    reduced_to: 27  - symbol: Si # 28    coordinates: [  0.000000000000000,  0.250000000000000,  0.151931030000000 ]    mass: 28.085500    reduced_to: 28  - symbol: Si # 29    coordinates: [  0.500000000000000,  0.250000000000000,  0.348068970000000 ]    mass: 28.085500    reduced_to: 29  - symbol: Si # 30    coordinates: [  0.839976880000000,  0.250000000000000,  0.615867860000000 ]    mass: 28.085500    reduced_to: 30  - symbol: Si # 31    coordinates: [  0.339976880000000,  0.250000000000000,  0.884132140000000 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 32    coordinates: [  0.160023120000000,  0.750000000000000,  0.384132140000000 ]    mass: 28.085500    reduced_to: 26  - symbol: Si # 33    coordinates: [  0.160023120000000,  0.250000000000000,  0.615867860000000 ]    mass: 28.085500    reduced_to: 27  - symbol: Si # 34    coordinates: [  0.500000000000000,  0.750000000000000,  0.651931030000000 ]    mass: 28.085500    reduced_to: 28  - symbol: Si # 35    coordinates: [  0.000000000000000,  0.750000000000000,  0.848068970000000 ]    mass: 28.085500    reduced_to: 29  - symbol: Si # 36    coordinates: [  0.339976880000000,  0.750000000000000,  0.115867860000000 ]    mass: 28.085500    reduced_to: 30  - symbol: O  # 37    coordinates: [  0.638922940000000,  0.250000000000000,  0.286051890000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.361077060000000,  0.250000000000000,  0.286051890000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.815437280000000,  0.950365950000000,  0.328960140000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.500000000000000,  0.750000000000000,  0.075433980000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.759615370000000,  0.250000000000000,  0.974374450000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.000000000000000,  0.750000000000000,  0.424566020000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.500000000000000,  0.448207180000000,  0.411205350000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.740384630000000,  0.750000000000000,  0.474374450000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.759615370000000,  0.750000000000000,  0.025625550000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.815437280000000,  0.049634050000000,  0.671039860000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.815437280000000,  0.450365950000000,  0.671039860000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.861077060000000,  0.250000000000000,  0.213948110000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.815437280000000,  0.549634050000000,  0.328960140000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.684562720000000,  0.049634050000000,  0.828960140000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.684562720000000,  0.549634050000000,  0.171039860000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.684562720000000,  0.450365950000000,  0.828960140000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.000000000000000,  0.448207180000000,  0.088794650000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.740384630000000,  0.250000000000000,  0.525625550000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.000000000000000,  0.051792820000000,  0.088794650000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.500000000000000,  0.051792820000000,  0.411205350000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.138922940000000,  0.250000000000000,  0.213948110000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.684562720000000,  0.950365950000000,  0.171039860000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.138922940000000,  0.750000000000000,  0.786051890000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 60    coordinates: [  0.861077060000000,  0.750000000000000,  0.786051890000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 61    coordinates: [  0.315437280000000,  0.450365950000000,  0.828960140000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 62    coordinates: [  0.000000000000000,  0.250000000000000,  0.575433980000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 63    coordinates: [  0.259615370000000,  0.750000000000000,  0.474374450000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 64    coordinates: [  0.500000000000000,  0.250000000000000,  0.924566020000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 65    coordinates: [  0.000000000000000,  0.948207180000000,  0.911205350000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 66    coordinates: [  0.240384630000000,  0.250000000000000,  0.974374450000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 67    coordinates: [  0.259615370000000,  0.250000000000000,  0.525625550000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 68    coordinates: [  0.315437280000000,  0.549634050000000,  0.171039860000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 69    coordinates: [  0.315437280000000,  0.950365950000000,  0.171039860000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 70    coordinates: [  0.361077060000000,  0.750000000000000,  0.713948110000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 71    coordinates: [  0.315437280000000,  0.049634050000000,  0.828960140000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 72    coordinates: [  0.184562720000000,  0.549634050000000,  0.328960140000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 73    coordinates: [  0.184562720000000,  0.049634050000000,  0.671039860000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 74    coordinates: [  0.184562720000000,  0.950365950000000,  0.328960140000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 75    coordinates: [  0.500000000000000,  0.948207180000000,  0.588794650000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 76    coordinates: [  0.240384630000000,  0.750000000000000,  0.025625550000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 77    coordinates: [  0.500000000000000,  0.551792820000000,  0.588794650000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 78    coordinates: [  0.000000000000000,  0.551792820000000,  0.911205350000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 79    coordinates: [  0.638922940000000,  0.750000000000000,  0.713948110000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 80    coordinates: [  0.184562720000000,  0.450365950000000,  0.671039860000000 ]    mass: 15.999400    reduced_to: 58supercell:  lattice:  - [     9.658503820000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.774415320000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.039020200000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.500000000000000,  0.250000000000000,  0.112157250000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.750000000000000,  0.300393950000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.250000000000000,  0.387842750000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.000000000000000,  0.750000000000000,  0.199606050000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.000000000000000,  0.750000000000000,  0.612157250000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.000000000000000,  0.250000000000000,  0.800393950000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 7    coordinates: [  0.500000000000000,  0.750000000000000,  0.887842750000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 8    coordinates: [  0.500000000000000,  0.250000000000000,  0.699606050000000 ]    mass: 39.098300    reduced_to: 4  - symbol: Be # 9    coordinates: [  0.750000000000000,  0.075704360000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 10    coordinates: [  0.750000000000000,  0.924295640000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 10  - symbol: Be # 11    coordinates: [  0.750000000000000,  0.424295640000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 11  - symbol: Be # 12    coordinates: [  0.250000000000000,  0.075704360000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 12  - symbol: Be # 13    coordinates: [  0.250000000000000,  0.575704360000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 14    coordinates: [  0.250000000000000,  0.424295640000000,  0.250000000000000 ]    mass: 9.012182    reduced_to: 10  - symbol: Be # 15    coordinates: [  0.250000000000000,  0.924295640000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 11  - symbol: Be # 16    coordinates: [  0.750000000000000,  0.575704360000000,  0.750000000000000 ]    mass: 9.012182    reduced_to: 12  - 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