# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dd676a61-6575-4327-8b6a-0777bd5b7385/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 NaZn2HSe2O7 / Pnma (62) / materials id 758168](https://mdr.nims.go.jp/datasets/eacec41a-a610-4c54-b839-83ed44b49e96)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    13.255455760000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.045825550000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.387321040000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.249191980000000,  0.250000000000000,  0.125932200000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.250808020000000,  0.750000000000000,  0.625932200000000 ]    mass: 22.989769  - symbol: Na # 3    coordinates: [  0.749191980000000,  0.250000000000000,  0.374067800000000 ]    mass: 22.989769  - symbol: Na # 4    coordinates: [  0.750808020000000,  0.750000000000000,  0.874067800000000 ]    mass: 22.989769  - symbol: Zn # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000  - symbol: Zn # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 65.380000  - symbol: Zn # 7    coordinates: [  0.113115510000000,  0.750000000000000,  0.285945060000000 ]    mass: 65.380000  - symbol: Zn # 8    coordinates: [  0.386884490000000,  0.250000000000000,  0.785945060000000 ]    mass: 65.380000  - symbol: Zn # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 65.380000  - symbol: Zn # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 65.380000  - symbol: Zn # 11    coordinates: [  0.613115510000000,  0.750000000000000,  0.214054940000000 ]    mass: 65.380000  - symbol: Zn # 12    coordinates: [  0.886884490000000,  0.250000000000000,  0.714054940000000 ]    mass: 65.380000  - symbol: H  # 13    coordinates: [  0.159650910000000,  0.750000000000000,  0.969920620000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.340349090000000,  0.250000000000000,  0.469920620000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.659650910000000,  0.750000000000000,  0.530079380000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.840349090000000,  0.250000000000000,  0.030079380000000 ]    mass: 1.007940  - symbol: Se # 17    coordinates: [  0.026754620000000,  0.250000000000000,  0.382805760000000 ]    mass: 78.960000  - symbol: Se # 18    coordinates: [  0.168573360000000,  0.250000000000000,  0.773594640000000 ]    mass: 78.960000  - symbol: Se # 19    coordinates: [  0.331426640000000,  0.750000000000000,  0.273594640000000 ]    mass: 78.960000  - symbol: Se # 20    coordinates: [  0.473245380000000,  0.750000000000000,  0.882805760000000 ]    mass: 78.960000  - symbol: Se # 21    coordinates: [  0.526754620000000,  0.250000000000000,  0.117194240000000 ]    mass: 78.960000  - symbol: Se # 22    coordinates: [  0.668573360000000,  0.250000000000000,  0.726405360000000 ]    mass: 78.960000  - symbol: Se # 23    coordinates: [  0.831426640000000,  0.750000000000000,  0.226405360000000 ]    mass: 78.960000  - symbol: Se # 24    coordinates: [  0.973245380000000,  0.750000000000000,  0.617194240000000 ]    mass: 78.960000  - symbol: O  # 25    coordinates: [  0.015901610000000,  0.027783250000000,  0.253119370000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.015901610000000,  0.472216750000000,  0.253119370000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.089659090000000,  0.750000000000000,  0.528792560000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.099282210000000,  0.750000000000000,  0.037428580000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.108844180000000,  0.250000000000000,  0.959990700000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.245626830000000,  0.539947090000000,  0.300960570000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.245626830000000,  0.960052910000000,  0.300960570000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.254373170000000,  0.039947090000000,  0.800960570000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.254373170000000,  0.460052910000000,  0.800960570000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.391155820000000,  0.750000000000000,  0.459990700000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.400717790000000,  0.250000000000000,  0.537428580000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.410340910000000,  0.250000000000000,  0.028792560000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.484098390000000,  0.527783250000000,  0.753119370000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.484098390000000,  0.972216750000000,  0.753119370000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.515901610000000,  0.027783250000000,  0.246880630000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.515901610000000,  0.472216750000000,  0.246880630000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.589659090000000,  0.750000000000000,  0.971207440000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.599282210000000,  0.750000000000000,  0.462571420000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.608844180000000,  0.250000000000000,  0.540009300000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.745626830000000,  0.539947090000000,  0.199039430000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.745626830000000,  0.960052910000000,  0.199039430000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.754373170000000,  0.039947090000000,  0.699039430000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.754373170000000,  0.460052910000000,  0.699039430000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.891155820000000,  0.750000000000000,  0.040009300000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.900717790000000,  0.250000000000000,  0.962571420000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.910340910000000,  0.250000000000000,  0.471207440000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.984098390000000,  0.527783250000000,  0.746880630000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.984098390000000,  0.972216750000000,  0.746880630000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.075440635018950,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.165403383165761,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.119227581158620 ] # c*unit_cell:  lattice:  - [    13.255455760000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.045825550000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.387321040000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.249191980000000,  0.250000000000000,  0.125932200000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.250808020000000,  0.750000000000000,  0.625932200000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.749191980000000,  0.250000000000000,  0.374067800000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.750808020000000,  0.750000000000000,  0.874067800000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Zn # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 5  - symbol: Zn # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 6  - symbol: Zn # 7    coordinates: [  0.113115510000000,  0.750000000000000,  0.285945060000000 ]    mass: 65.380000    reduced_to: 7  - symbol: Zn # 8    coordinates: [  0.386884490000000,  0.250000000000000,  0.785945060000000 ]    mass: 65.380000    reduced_to: 8  - symbol: Zn # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 9  - symbol: Zn # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 10  - symbol: Zn # 11    coordinates: [  0.613115510000000,  0.750000000000000,  0.214054940000000 ]    mass: 65.380000    reduced_to: 11  - symbol: Zn # 12    coordinates: [  0.886884490000000,  0.250000000000000,  0.714054940000000 ]    mass: 65.380000    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.159650910000000,  0.750000000000000,  0.969920620000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.340349090000000,  0.250000000000000,  0.469920620000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.659650910000000,  0.750000000000000,  0.530079380000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.840349090000000,  0.250000000000000,  0.030079380000000 ]    mass: 1.007940    reduced_to: 16  - symbol: Se # 17    coordinates: [  0.026754620000000,  0.250000000000000,  0.382805760000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.168573360000000,  0.250000000000000,  0.773594640000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 19    coordinates: [  0.331426640000000,  0.750000000000000,  0.273594640000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.473245380000000,  0.750000000000000,  0.882805760000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 21    coordinates: [  0.526754620000000,  0.250000000000000,  0.117194240000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.668573360000000,  0.250000000000000,  0.726405360000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 23    coordinates: [  0.831426640000000,  0.750000000000000,  0.226405360000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 24    coordinates: [  0.973245380000000,  0.750000000000000,  0.617194240000000 ]    mass: 78.960000    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.015901610000000,  0.027783250000000,  0.253119370000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.015901610000000,  0.472216750000000,  0.253119370000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.089659090000000,  0.750000000000000,  0.528792560000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.099282210000000,  0.750000000000000,  0.037428580000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.108844180000000,  0.250000000000000,  0.959990700000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.245626830000000,  0.539947090000000,  0.300960570000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.245626830000000,  0.960052910000000,  0.300960570000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.254373170000000,  0.039947090000000,  0.800960570000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.254373170000000,  0.460052910000000,  0.800960570000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.391155820000000,  0.750000000000000,  0.459990700000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.400717790000000,  0.250000000000000,  0.537428580000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.410340910000000,  0.250000000000000,  0.028792560000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.484098390000000,  0.527783250000000,  0.753119370000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.484098390000000,  0.972216750000000,  0.753119370000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.515901610000000,  0.027783250000000,  0.246880630000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.515901610000000,  0.472216750000000,  0.246880630000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.589659090000000,  0.750000000000000,  0.971207440000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.599282210000000,  0.750000000000000,  0.462571420000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.608844180000000,  0.250000000000000,  0.540009300000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.745626830000000,  0.539947090000000,  0.199039430000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.745626830000000,  0.960052910000000,  0.199039430000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.754373170000000,  0.039947090000000,  0.699039430000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.754373170000000,  0.460052910000000,  0.699039430000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.891155820000000,  0.750000000000000,  0.040009300000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.900717790000000,  0.250000000000000,  0.962571420000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.910340910000000,  0.250000000000000,  0.471207440000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.984098390000000,  0.527783250000000,  0.746880630000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.984098390000000,  0.972216750000000,  0.746880630000000 ]    mass: 15.999400    reduced_to: 52supercell:  lattice:  - [    13.255455760000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.091651100000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.387321040000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.249191980000000,  0.125000000000000,  0.125932200000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.249191980000000,  0.625000000000000,  0.125932200000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 3    coordinates: [  0.250808020000000,  0.375000000000000,  0.625932200000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.250808020000000,  0.875000000000000,  0.625932200000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 5    coordinates: [  0.749191980000000,  0.125000000000000,  0.374067800000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.749191980000000,  0.625000000000000,  0.374067800000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 7    coordinates: [  0.750808020000000,  0.375000000000000,  0.874067800000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 8    coordinates: [  0.750808020000000,  0.875000000000000,  0.874067800000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Zn # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 9  - symbol: Zn # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 9  - symbol: Zn # 11    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 11  - symbol: Zn # 12    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 11  - symbol: Zn # 13    coordinates: [  0.113115510000000,  0.375000000000000,  0.285945060000000 ]    mass: 65.380000    reduced_to: 13  - symbol: Zn # 14    coordinates: [  0.113115510000000,  0.875000000000000,  0.285945060000000 ]    mass: 65.380000    reduced_to: 13  - symbol: Zn # 15    coordinates: [  0.386884490000000,  0.125000000000000,  0.785945060000000 ]    mass: 65.380000    reduced_to: 15  - symbol: Zn # 16    coordinates: [  0.386884490000000,  0.625000000000000,  0.785945060000000 ]    mass: 65.380000    reduced_to: 15  - symbol: Zn # 17    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 17  - symbol: Zn # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 17  - symbol: Zn # 19    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 19  - symbol: Zn # 20    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 19  - symbol: Zn # 21    coordinates: [  0.613115510000000,  0.375000000000000,  0.214054940000000 ]    mass: 65.380000    reduced_to: 21  - symbol: Zn # 22    coordinates: [  0.613115510000000,  0.875000000000000,  0.214054940000000 ]    mass: 65.380000    reduced_to: 21  - symbol: Zn # 23    coordinates: [  0.886884490000000,  0.125000000000000,  0.714054940000000 ]    mass: 65.380000    reduced_to: 23  - symbol: Zn # 24    coordinates: [  0.886884490000000,  0.625000000000000,  0.714054940000000 ]    mass: 65.380000    reduced_to: 23  - symbol: H  # 25    coordinates: [  0.159650910000000,  0.375000000000000,  0.969920620000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.159650910000000,  0.875000000000000,  0.969920620000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 27    coordinates: [  0.340349090000000,  0.125000000000000,  0.469920620000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.340349090000000,  0.625000000000000,  0.469920620000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 29    coordinates: [  0.659650910000000,  0.375000000000000,  0.530079380000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 30    coordinates: [  0.659650910000000,  0.875000000000000,  0.530079380000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 31    coordinates: [  0.840349090000000,  0.125000000000000,  0.030079380000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 32    coordinates: [  0.840349090000000,  0.625000000000000,  0.030079380000000 ]    mass: 1.007940    reduced_to: 31  - symbol: Se # 33    coordinates: [  0.026754620000000,  0.125000000000000,  0.382805760000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 34    coordinates: [  0.026754620000000,  0.625000000000000,  0.382805760000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 35    coordinates: [  0.168573360000000,  0.125000000000000,  0.773594640000000 ]    mass: 78.960000    reduced_to: 35  - 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