# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/70a0d047-b7cb-492c-b480-a96e8ba637ad/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 Ag2H12S(NO)4 / P-42_1c (114) / materials id 723002](https://mdr.nims.go.jp/datasets/c282c4b3-1fe7-44bb-a837-12c1186aa662)

## 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: "P-42_1c"  number: 114  Hall_symbol: "P -4 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     8.463086360000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.463086360000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.156109000000000 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.499566630000000 ]    mass: 107.868200  - symbol: Ag # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000433370000000 ]    mass: 107.868200  - symbol: Ag # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.500433370000000 ]    mass: 107.868200  - symbol: Ag # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.999566630000000 ]    mass: 107.868200  - symbol: H  # 5    coordinates: [  0.710032860000000,  0.402855750000000,  0.620497850000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.210032860000000,  0.097144250000000,  0.879502150000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.289967140000000,  0.597144250000000,  0.620497850000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.789967140000000,  0.902855750000000,  0.879502150000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.597144250000000,  0.710032860000000,  0.379502150000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.902855750000000,  0.210032860000000,  0.120497850000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.402855750000000,  0.289967140000000,  0.379502150000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.097144250000000,  0.789967140000000,  0.120497850000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.796572580000000,  0.273686960000000,  0.450639960000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.296572580000000,  0.226313040000000,  0.049360040000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.203427420000000,  0.726313040000000,  0.450639960000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.703427420000000,  0.773686960000000,  0.049360040000000 ]    mass: 1.007940  - symbol: H  # 17    coordinates: [  0.726313040000000,  0.796572580000000,  0.549360040000000 ]    mass: 1.007940  - symbol: H  # 18    coordinates: [  0.773686960000000,  0.296572580000000,  0.950639960000000 ]    mass: 1.007940  - symbol: H  # 19    coordinates: [  0.273686960000000,  0.203427420000000,  0.549360040000000 ]    mass: 1.007940  - symbol: H  # 20    coordinates: [  0.226313040000000,  0.703427420000000,  0.950639960000000 ]    mass: 1.007940  - symbol: H  # 21    coordinates: [  0.717424530000000,  0.443082460000000,  0.353437460000000 ]    mass: 1.007940  - symbol: H  # 22    coordinates: [  0.217424530000000,  0.056917540000000,  0.146562540000000 ]    mass: 1.007940  - symbol: H  # 23    coordinates: [  0.282575470000000,  0.556917540000000,  0.353437460000000 ]    mass: 1.007940  - symbol: H  # 24    coordinates: [  0.782575470000000,  0.943082460000000,  0.146562540000000 ]    mass: 1.007940  - symbol: H  # 25    coordinates: [  0.556917540000000,  0.717424530000000,  0.646562540000000 ]    mass: 1.007940  - symbol: H  # 26    coordinates: [  0.943082460000000,  0.217424530000000,  0.853437460000000 ]    mass: 1.007940  - symbol: H  # 27    coordinates: [  0.443082460000000,  0.282575470000000,  0.646562540000000 ]    mass: 1.007940  - symbol: H  # 28    coordinates: [  0.056917540000000,  0.782575470000000,  0.853437460000000 ]    mass: 1.007940  - symbol: S  # 29    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 30    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 32.065000  - symbol: N  # 31    coordinates: [  0.778767830000000,  0.392734700000000,  0.482073750000000 ]    mass: 14.006700  - symbol: N  # 32    coordinates: [  0.278767830000000,  0.107265300000000,  0.017926250000000 ]    mass: 14.006700  - symbol: N  # 33    coordinates: [  0.221232170000000,  0.607265300000000,  0.482073750000000 ]    mass: 14.006700  - symbol: N  # 34    coordinates: [  0.721232170000000,  0.892734700000000,  0.017926250000000 ]    mass: 14.006700  - symbol: N  # 35    coordinates: [  0.607265300000000,  0.778767830000000,  0.517926250000000 ]    mass: 14.006700  - symbol: N  # 36    coordinates: [  0.892734700000000,  0.278767830000000,  0.982073750000000 ]    mass: 14.006700  - symbol: N  # 37    coordinates: [  0.392734700000000,  0.221232170000000,  0.517926250000000 ]    mass: 14.006700  - symbol: N  # 38    coordinates: [  0.107265300000000,  0.721232170000000,  0.982073750000000 ]    mass: 14.006700  - symbol: O  # 39    coordinates: [  0.570655680000000,  0.374432230000000,  0.860695110000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.070655680000000,  0.125567770000000,  0.639304890000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.429344320000000,  0.625567770000000,  0.860695110000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.929344320000000,  0.874432230000000,  0.639304890000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.625567770000000,  0.570655680000000,  0.139304890000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.874432230000000,  0.070655680000000,  0.360695110000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.374432230000000,  0.429344320000000,  0.139304890000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.125567770000000,  0.929344320000000,  0.360695110000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.118160202727743,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.118160202727743,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.162440268682702 ] # c*unit_cell:  lattice:  - [     8.463086360000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.463086360000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.156109000000000 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.499566630000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000433370000000 ]    mass: 107.868200    reduced_to: 2  - symbol: Ag # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.500433370000000 ]    mass: 107.868200    reduced_to: 3  - symbol: Ag # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.999566630000000 ]    mass: 107.868200    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.710032860000000,  0.402855750000000,  0.620497850000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.210032860000000,  0.097144250000000,  0.879502150000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.289967140000000,  0.597144250000000,  0.620497850000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.789967140000000,  0.902855750000000,  0.879502150000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.597144250000000,  0.710032860000000,  0.379502150000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.902855750000000,  0.210032860000000,  0.120497850000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.402855750000000,  0.289967140000000,  0.379502150000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.097144250000000,  0.789967140000000,  0.120497850000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.796572580000000,  0.273686960000000,  0.450639960000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.296572580000000,  0.226313040000000,  0.049360040000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.203427420000000,  0.726313040000000,  0.450639960000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.703427420000000,  0.773686960000000,  0.049360040000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.726313040000000,  0.796572580000000,  0.549360040000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.773686960000000,  0.296572580000000,  0.950639960000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.273686960000000,  0.203427420000000,  0.549360040000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.226313040000000,  0.703427420000000,  0.950639960000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.717424530000000,  0.443082460000000,  0.353437460000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.217424530000000,  0.056917540000000,  0.146562540000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 23    coordinates: [  0.282575470000000,  0.556917540000000,  0.353437460000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.782575470000000,  0.943082460000000,  0.146562540000000 ]    mass: 1.007940    reduced_to: 24  - symbol: H  # 25    coordinates: [  0.556917540000000,  0.717424530000000,  0.646562540000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.943082460000000,  0.217424530000000,  0.853437460000000 ]    mass: 1.007940    reduced_to: 26  - symbol: H  # 27    coordinates: [  0.443082460000000,  0.282575470000000,  0.646562540000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.056917540000000,  0.782575470000000,  0.853437460000000 ]    mass: 1.007940    reduced_to: 28  - symbol: S  # 29    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 30  - symbol: N  # 31    coordinates: [  0.778767830000000,  0.392734700000000,  0.482073750000000 ]    mass: 14.006700    reduced_to: 31  - symbol: N  # 32    coordinates: [  0.278767830000000,  0.107265300000000,  0.017926250000000 ]    mass: 14.006700    reduced_to: 32  - symbol: N  # 33    coordinates: [  0.221232170000000,  0.607265300000000,  0.482073750000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 34    coordinates: [  0.721232170000000,  0.892734700000000,  0.017926250000000 ]    mass: 14.006700    reduced_to: 34  - symbol: N  # 35    coordinates: [  0.607265300000000,  0.778767830000000,  0.517926250000000 ]    mass: 14.006700    reduced_to: 35  - symbol: N  # 36    coordinates: [  0.892734700000000,  0.278767830000000,  0.982073750000000 ]    mass: 14.006700    reduced_to: 36  - symbol: N  # 37    coordinates: [  0.392734700000000,  0.221232170000000,  0.517926250000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 38    coordinates: [  0.107265300000000,  0.721232170000000,  0.982073750000000 ]    mass: 14.006700    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.570655680000000,  0.374432230000000,  0.860695110000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.070655680000000,  0.125567770000000,  0.639304890000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.429344320000000,  0.625567770000000,  0.860695110000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.929344320000000,  0.874432230000000,  0.639304890000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.625567770000000,  0.570655680000000,  0.139304890000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.874432230000000,  0.070655680000000,  0.360695110000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.374432230000000,  0.429344320000000,  0.139304890000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.125567770000000,  0.929344320000000,  0.360695110000000 ]    mass: 15.999400    reduced_to: 46supercell:  lattice:  - [     8.463086360000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.463086360000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.312218000000000 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.249783315000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.749783315000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.000216685000000 ]    mass: 107.868200    reduced_to: 3  - symbol: Ag # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.500216685000000 ]    mass: 107.868200    reduced_to: 3  - symbol: Ag # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.250216685000000 ]    mass: 107.868200    reduced_to: 5  - symbol: Ag # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.750216685000000 ]    mass: 107.868200    reduced_to: 5  - symbol: Ag # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.499783315000000 ]    mass: 107.868200    reduced_to: 7  - symbol: Ag # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.999783315000000 ]    mass: 107.868200    reduced_to: 7  - symbol: H  # 9    coordinates: [  0.710032860000000,  0.402855750000000,  0.310248925000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.710032860000000,  0.402855750000000,  0.810248925000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 11    coordinates: [  0.210032860000000,  0.097144250000000,  0.439751075000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.210032860000000,  0.097144250000000,  0.939751075000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 13    coordinates: [  0.289967140000000,  0.597144250000000,  0.310248925000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.289967140000000,  0.597144250000000,  0.810248925000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 15    coordinates: [  0.789967140000000,  0.902855750000000,  0.439751075000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.789967140000000,  0.902855750000000,  0.939751075000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 17    coordinates: [  0.597144250000000,  0.710032860000000,  0.189751075000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.597144250000000,  0.710032860000000,  0.689751075000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 19    coordinates: [  0.902855750000000,  0.210032860000000,  0.060248925000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.902855750000000,  0.210032860000000,  0.560248925000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 21    coordinates: [  0.402855750000000,  0.289967140000000,  0.189751075000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.402855750000000,  0.289967140000000,  0.689751075000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 23    coordinates: [  0.097144250000000,  0.789967140000000,  0.060248925000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.097144250000000,  0.789967140000000,  0.560248925000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 25    coordinates: [  0.796572580000000,  0.273686960000000,  0.225319980000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.796572580000000,  0.273686960000000,  0.725319980000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 27    coordinates: [  0.296572580000000,  0.226313040000000,  0.024680020000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.296572580000000,  0.226313040000000,  0.524680020000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 29    coordinates: [  0.203427420000000,  0.726313040000000,  0.225319980000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 30    coordinates: [  0.203427420000000,  0.726313040000000,  0.725319980000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 31    coordinates: [  0.703427420000000,  0.773686960000000,  0.024680020000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 32    coordinates: [  0.703427420000000,  0.773686960000000,  0.524680020000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 33    coordinates: [  0.726313040000000,  0.796572580000000,  0.274680020000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 34    coordinates: [  0.726313040000000,  0.796572580000000,  0.774680020000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 35    coordinates: [  0.773686960000000,  0.296572580000000,  0.475319980000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 36    coordinates: [  0.773686960000000,  0.296572580000000,  0.975319980000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 37    coordinates: [  0.273686960000000,  0.203427420000000,  0.274680020000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 38    coordinates: [  0.273686960000000,  0.203427420000000,  0.774680020000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 39    coordinates: [  0.226313040000000,  0.703427420000000,  0.475319980000000 ]    mass: 1.007940    reduced_to: 39  - 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