# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9598f59b-0610-4676-8c54-49951048a41d/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 CaZnSiH2O5 / Cc (9) / materials id 696853](https://mdr.nims.go.jp/datasets/f5a4cc11-555c-40eb-b484-599f5b1e7545)

## 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:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     2.539745415000000,    -7.919701970000000,     0.012415165000000 ] # a  - [     2.539745415000000,     7.919701970000000,     0.012415165000000 ] # b  - [    -1.225269100000000,     0.000000000000000,     5.263780980000000 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.928074260000000,  0.784733660000000,  0.144935810000000 ]    mass: 40.078000  - symbol: Ca # 2    coordinates: [  0.784733660000000,  0.928074260000000,  0.644935810000000 ]    mass: 40.078000  - symbol: Zn # 3    coordinates: [  0.255860820000000,  0.755793200000000,  0.505755160000000 ]    mass: 65.380000  - symbol: Zn # 4    coordinates: [  0.755793200000000,  0.255860820000000,  0.005755160000000 ]    mass: 65.380000  - symbol: Si # 5    coordinates: [  0.379410470000000,  0.654047310000000,  0.026383100000000 ]    mass: 28.085500  - symbol: Si # 6    coordinates: [  0.654047310000000,  0.379410470000000,  0.526383100000000 ]    mass: 28.085500  - symbol: H  # 7    coordinates: [  0.067417250000000,  0.233502430000000,  0.217853730000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.233502430000000,  0.067417250000000,  0.717853730000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.317951830000000,  0.340476470000000,  0.396566820000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.340476470000000,  0.317951830000000,  0.896566820000000 ]    mass: 1.007940  - symbol: O  # 11    coordinates: [  0.103593340000000,  0.186107000000000,  0.357814770000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.186107000000000,  0.103593340000000,  0.857814770000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.327108160000000,  0.042079880000000,  0.463323440000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.042079880000000,  0.327108160000000,  0.963323440000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.434369930000000,  0.849263190000000,  0.852462310000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.849263190000000,  0.434369930000000,  0.352462310000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.478529540000000,  0.795743060000000,  0.325981600000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.795743060000000,  0.478529540000000,  0.825981600000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.649222980000000,  0.561915300000000,  0.448923250000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.561915300000000,  0.649222980000000,  0.948923250000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.196646366336822,    -0.063133688855213,     0.045774077077916 ] # a*  - [     0.196646366336822,     0.063133688855213,     0.045774077077916 ] # b*  - [    -0.000927621074660,     0.000000000000000,     0.189761583613745 ] # c*unit_cell:  lattice:  - [     5.079490830000000,     0.000000000000000,     0.024830330000000 ] # a  - [     0.000000000000000,    15.839403940000000,     0.000000000000000 ] # b  - [    -1.225269100000000,     0.000000000000000,     5.263780980000000 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.856403960000000,  0.928329700000000,  0.144935810000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 2    coordinates: [  0.356403960000000,  0.571670300000000,  0.644935810000000 ]    mass: 40.078000    reduced_to: 2  - symbol: Ca # 3    coordinates: [  0.356403960000000,  0.428329700000000,  0.144935810000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 4    coordinates: [  0.856403960000000,  0.071670300000000,  0.644935810000000 ]    mass: 40.078000    reduced_to: 2  - symbol: Zn # 5    coordinates: [  0.005827010000000,  0.749966190000000,  0.505755160000000 ]    mass: 65.380000    reduced_to: 5  - symbol: Zn # 6    coordinates: [  0.505827010000000,  0.750033810000000,  0.005755160000000 ]    mass: 65.380000    reduced_to: 6  - symbol: Zn # 7    coordinates: [  0.505827010000000,  0.249966190000000,  0.505755160000000 ]    mass: 65.380000    reduced_to: 5  - symbol: Zn # 8    coordinates: [  0.005827010000000,  0.250033810000000,  0.005755160000000 ]    mass: 65.380000    reduced_to: 6  - symbol: Si # 9    coordinates: [  0.016728890000000,  0.637318420000000,  0.026383100000000 ]    mass: 28.085500    reduced_to: 9  - symbol: Si # 10    coordinates: [  0.516728890000000,  0.862681580000000,  0.526383100000000 ]    mass: 28.085500    reduced_to: 10  - symbol: Si # 11    coordinates: [  0.516728890000000,  0.137318420000000,  0.026383100000000 ]    mass: 28.085500    reduced_to: 9  - symbol: Si # 12    coordinates: [  0.016728890000000,  0.362681580000000,  0.526383100000000 ]    mass: 28.085500    reduced_to: 10  - symbol: H  # 13    coordinates: [  0.650459840000000,  0.583042590000000,  0.217853730000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.150459840000000,  0.916957410000000,  0.717853730000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.829214150000000,  0.511262320000000,  0.396566820000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.329214150000000,  0.988737680000000,  0.896566820000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.150459840000000,  0.083042590000000,  0.217853730000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 18    coordinates: [  0.650459840000000,  0.416957410000000,  0.717853730000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 19    coordinates: [  0.329214150000000,  0.011262320000000,  0.396566820000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 20    coordinates: [  0.829214150000000,  0.488737680000000,  0.896566820000000 ]    mass: 1.007940    reduced_to: 16  - symbol: O  # 21    coordinates: [  0.644850170000000,  0.541256830000000,  0.357814770000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.144850170000000,  0.958743170000000,  0.857814770000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.184594020000000,  0.857485860000000,  0.463323440000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.684594020000000,  0.642514140000000,  0.963323440000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.141816560000000,  0.707446630000000,  0.852462310000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.641816560000000,  0.792553370000000,  0.352462310000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.137136300000000,  0.658606760000000,  0.325981600000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.637136300000000,  0.841393240000000,  0.825981600000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.605569140000000,  0.956346160000000,  0.448923250000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.105569140000000,  0.543653840000000,  0.948923250000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.144850170000000,  0.041256830000000,  0.357814770000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 32    coordinates: [  0.644850170000000,  0.458743170000000,  0.857814770000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 33    coordinates: [  0.684594020000000,  0.357485860000000,  0.463323440000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 34    coordinates: [  0.184594020000000,  0.142514140000000,  0.963323440000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 35    coordinates: [  0.641816560000000,  0.207446630000000,  0.852462310000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 36    coordinates: [  0.141816560000000,  0.292553370000000,  0.352462310000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 37    coordinates: [  0.637136300000000,  0.158606760000000,  0.325981600000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 38    coordinates: [  0.137136300000000,  0.341393240000000,  0.825981600000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 39    coordinates: [  0.105569140000000,  0.456346160000000,  0.448923250000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 40    coordinates: [  0.605569140000000,  0.043653840000000,  0.948923250000000 ]    mass: 15.999400    reduced_to: 30supercell:  lattice:  - [    10.158981660000000,     0.000000000000000,     0.049660660000000 ] # a  - [     0.000000000000000,    15.839403940000000,     0.000000000000000 ] # b  - [    -1.225269100000000,     0.000000000000000,     5.263780980000000 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.428201980000000,  0.928329700000000,  0.144935810000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 2    coordinates: [  0.928201980000000,  0.928329700000000,  0.144935810000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 3    coordinates: [  0.178201980000000,  0.571670300000000,  0.644935810000000 ]    mass: 40.078000    reduced_to: 3  - symbol: Ca # 4    coordinates: [  0.678201980000000,  0.571670300000000,  0.644935810000000 ]    mass: 40.078000    reduced_to: 3  - symbol: Ca # 5    coordinates: [  0.178201980000000,  0.428329700000000,  0.144935810000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 6    coordinates: [  0.678201980000000,  0.428329700000000,  0.144935810000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 7    coordinates: [  0.428201980000000,  0.071670300000000,  0.644935810000000 ]    mass: 40.078000    reduced_to: 3  - symbol: Ca # 8    coordinates: [  0.928201980000000,  0.071670300000000,  0.644935810000000 ]    mass: 40.078000    reduced_to: 3  - symbol: Zn # 9    coordinates: [  0.002913505000000,  0.749966190000000,  0.505755160000000 ]    mass: 65.380000    reduced_to: 9  - symbol: Zn # 10    coordinates: [  0.502913505000000,  0.749966190000000,  0.505755160000000 ]    mass: 65.380000    reduced_to: 9  - symbol: Zn # 11    coordinates: [  0.252913505000000,  0.750033810000000,  0.005755160000000 ]    mass: 65.380000    reduced_to: 11  - symbol: Zn # 12    coordinates: [  0.752913505000000,  0.750033810000000,  0.005755160000000 ]    mass: 65.380000    reduced_to: 11  - symbol: Zn # 13    coordinates: [  0.252913505000000,  0.249966190000000,  0.505755160000000 ]    mass: 65.380000    reduced_to: 9  - symbol: Zn # 14    coordinates: [  0.752913505000000,  0.249966190000000,  0.505755160000000 ]    mass: 65.380000    reduced_to: 9  - symbol: Zn # 15    coordinates: [  0.002913505000000,  0.250033810000000,  0.005755160000000 ]    mass: 65.380000    reduced_to: 11  - symbol: Zn # 16    coordinates: [  0.502913505000000,  0.250033810000000,  0.005755160000000 ]    mass: 65.380000    reduced_to: 11  - symbol: Si # 17    coordinates: [  0.008364445000000,  0.637318420000000,  0.026383100000000 ]    mass: 28.085500    reduced_to: 17  - symbol: Si # 18    coordinates: [  0.508364445000000,  0.637318420000000,  0.026383100000000 ]    mass: 28.085500    reduced_to: 17  - symbol: Si # 19    coordinates: [  0.258364445000000,  0.862681580000000,  0.526383100000000 ]    mass: 28.085500    reduced_to: 19  - symbol: Si # 20    coordinates: [  0.758364445000000,  0.862681580000000,  0.526383100000000 ]    mass: 28.085500    reduced_to: 19  - symbol: Si # 21    coordinates: [  0.258364445000000,  0.137318420000000,  0.026383100000000 ]    mass: 28.085500    reduced_to: 17  - symbol: Si # 22    coordinates: [  0.758364445000000,  0.137318420000000,  0.026383100000000 ]    mass: 28.085500    reduced_to: 17  - symbol: Si # 23    coordinates: [  0.008364445000000,  0.362681580000000,  0.526383100000000 ]    mass: 28.085500    reduced_to: 19  - symbol: Si # 24    coordinates: [  0.508364445000000,  0.362681580000000,  0.526383100000000 ]    mass: 28.085500    reduced_to: 19  - symbol: H  # 25    coordinates: [  0.325229920000000,  0.583042590000000,  0.217853730000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.825229920000000,  0.583042590000000,  0.217853730000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 27    coordinates: [  0.075229920000000,  0.916957410000000,  0.717853730000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.575229920000000,  0.916957410000000,  0.717853730000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 29    coordinates: [  0.414607075000000,  0.511262320000000,  0.396566820000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 30    coordinates: [  0.914607075000000,  0.511262320000000,  0.396566820000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 31    coordinates: [  0.164607075000000,  0.988737680000000,  0.896566820000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 32    coordinates: [  0.664607075000000,  0.988737680000000,  0.896566820000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 33    coordinates: [  0.075229920000000,  0.083042590000000,  0.217853730000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 34    coordinates: [  0.575229920000000,  0.083042590000000,  0.217853730000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 35    coordinates: [  0.325229920000000,  0.416957410000000,  0.717853730000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 36    coordinates: [  0.825229920000000,  0.416957410000000,  0.717853730000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 37    coordinates: [  0.164607075000000,  0.011262320000000,  0.396566820000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 38    coordinates: [  0.664607075000000,  0.011262320000000,  0.396566820000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 39    coordinates: [  0.414607075000000,  0.488737680000000,  0.896566820000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 40    coordinates: [  0.914607075000000,  0.488737680000000,  0.896566820000000 ]    mass: 1.007940    reduced_to: 31  - symbol: O  # 41    coordinates: [  0.322425085000000,  0.541256830000000,  0.357814770000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.822425085000000,  0.541256830000000,  0.357814770000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.072425085000000,  0.958743170000000,  0.857814770000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.572425085000000,  0.958743170000000,  0.857814770000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.092297010000000,  0.857485860000000,  0.463323440000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.592297010000000,  0.857485860000000,  0.463323440000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.342297010000000,  0.642514140000000,  0.963323440000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.842297010000000,  0.642514140000000,  0.963323440000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.070908280000000,  0.707446630000000,  0.852462310000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.570908280000000,  0.707446630000000,  0.852462310000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.320908280000000,  0.792553370000000,  0.352462310000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.820908280000000,  0.792553370000000,  0.352462310000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.068568150000000,  0.658606760000000,  0.325981600000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.568568150000000,  0.658606760000000,  0.325981600000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.318568150000000,  0.841393240000000,  0.825981600000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.818568150000000,  0.841393240000000,  0.825981600000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.302784570000000,  0.956346160000000,  0.448923250000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.802784570000000,  0.956346160000000,  0.448923250000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.052784570000000,  0.543653840000000,  0.948923250000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.552784570000000,  0.543653840000000,  0.948923250000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 61    coordinates: [  0.072425085000000,  0.041256830000000,  0.357814770000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 62    coordinates: [  0.572425085000000,  0.041256830000000,  0.357814770000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 63    coordinates: [  0.322425085000000,  0.458743170000000,  0.857814770000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 64    coordinates: [  0.822425085000000,  0.458743170000000,  0.857814770000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 65    coordinates: [  0.342297010000000,  0.357485860000000,  0.463323440000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 66    coordinates: [  0.842297010000000,  0.357485860000000,  0.463323440000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 67    coordinates: [  0.092297010000000,  0.142514140000000,  0.963323440000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 68    coordinates: [  0.592297010000000,  0.142514140000000,  0.963323440000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 69    coordinates: [  0.320908280000000,  0.207446630000000,  0.852462310000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 70    coordinates: [  0.820908280000000,  0.207446630000000,  0.852462310000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 71    coordinates: [  0.070908280000000,  0.292553370000000,  0.352462310000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 72    coordinates: [  0.570908280000000,  0.292553370000000,  0.352462310000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 73    coordinates: [  0.318568150000000,  0.158606760000000,  0.325981600000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 74    coordinates: [  0.818568150000000,  0.158606760000000,  0.325981600000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 75    coordinates: [  0.068568150000000,  0.341393240000000,  0.825981600000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 76    coordinates: [  0.568568150000000,  0.341393240000000,  0.825981600000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 77    coordinates: [  0.052784570000000,  0.456346160000000,  0.448923250000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 78    coordinates: [  0.552784570000000,  0.456346160000000,  0.448923250000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 79    coordinates: [  0.302784570000000,  0.043653840000000,  0.948923250000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 80    coordinates: [  0.802784570000000,  0.043653840000000,  0.948923250000000 ]    mass: 15.999400    reduced_to: 59displacements:- atom:    1  displacement:    [   0.0099998805223030,  0.0000000000000000,  0.0000488829179222 ]  forces:  - [  -0.0788512100000000, -0.0062907600000000, -0.0016701200000000 ]  - 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