# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e886e5d5-42a7-4bf0-ab48-eb0c84fb9a8c/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 Hg2GeO4 / Fddd (70) / materials id 13995](https://mdr.nims.go.jp/datasets/35f2410e-c270-495a-87bb-5f38419f23ad)

## 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: "Fddd"  number: 70  Hall_symbol: "F 2 2 -1d"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     5.348075520000000,     5.811993380000000 ] # a  - [     3.285812030000000,     0.000000000000000,     5.811993380000000 ] # b  - [     3.285812030000000,     5.348075520000000,     0.000000000000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.876728230000000,  0.957434810000000,  0.335167570000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.830669390000000,  0.335167570000000,  0.957434810000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.335167570000000,  0.830669390000000,  0.876728230000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.957434810000000,  0.876728230000000,  0.830669390000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.373271770000000,  0.292565190000000,  0.914832430000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.419330610000000,  0.914832430000000,  0.292565190000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.292565190000000,  0.373271770000000,  0.419330610000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.914832430000000,  0.419330610000000,  0.373271770000000 ]    mass: 15.999400  - symbol: Ge # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000  - symbol: Ge # 10    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 72.640000  - symbol: Hg # 11    coordinates: [  0.320126930000000,  0.679873070000000,  0.320126930000000 ]    mass: 200.590000  - symbol: Hg # 12    coordinates: [  0.679873070000000,  0.320126930000000,  0.679873070000000 ]    mass: 200.590000  - symbol: Hg # 13    coordinates: [  0.929873070000000,  0.570126930000000,  0.929873070000000 ]    mass: 200.590000  - symbol: Hg # 14    coordinates: [  0.570126930000000,  0.929873070000000,  0.570126930000000 ]    mass: 200.590000  reciprocal_lattice: # without 2pi  - [    -0.152169386268879,     0.093491574329900,     0.086029003701308 ] # a*  - [     0.152169386268879,    -0.093491574329900,     0.086029003701308 ] # b*  - [     0.152169386268879,     0.093491574329900,    -0.086029003701308 ] # c*unit_cell:  lattice:  - [     6.571624060000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.696151040000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.623986759999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.646301190000000,  0.105947900000000,  0.417081520000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.646301190000000,  0.894052100000000,  0.582918480000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.353698810000000,  0.105947900000000,  0.582918480000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.853698810000000,  0.394052100000000,  0.417081520000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.603698810000000,  0.144052100000000,  0.832918480000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.603698810000000,  0.355947900000000,  0.667081520000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.396301190000000,  0.855947900000000,  0.832918480000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.896301190000000,  0.144052100000000,  0.667081520000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.646301190000000,  0.605947900000000,  0.917081520000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.646301190000000,  0.394052100000000,  0.082918480000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 11    coordinates: [  0.353698810000000,  0.605947900000000,  0.082918480000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 12    coordinates: [  0.853698810000000,  0.894052100000000,  0.917081520000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.603698810000000,  0.644052100000000,  0.332918480000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 14    coordinates: [  0.603698810000000,  0.855947900000000,  0.167081520000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 15    coordinates: [  0.396301190000000,  0.355947900000000,  0.332918480000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 16    coordinates: [  0.896301190000000,  0.644052100000000,  0.167081520000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 17    coordinates: [  0.146301190000000,  0.105947900000000,  0.917081520000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.146301190000000,  0.894052100000000,  0.082918480000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 19    coordinates: [  0.853698810000000,  0.105947900000000,  0.082918480000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.353698810000000,  0.394052100000000,  0.917081520000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 21    coordinates: [  0.103698810000000,  0.144052100000000,  0.332918480000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.103698810000000,  0.355947900000000,  0.167081520000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 23    coordinates: [  0.896301190000000,  0.855947900000000,  0.332918480000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.396301190000000,  0.144052100000000,  0.167081520000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 25    coordinates: [  0.146301190000000,  0.605947900000000,  0.417081520000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.146301190000000,  0.394052100000000,  0.582918480000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.853698810000000,  0.605947900000000,  0.582918480000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.353698810000000,  0.894052100000000,  0.417081520000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.103698810000000,  0.644052100000000,  0.832918480000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.103698810000000,  0.855947900000000,  0.667081520000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.896301190000000,  0.355947900000000,  0.832918480000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.396301190000000,  0.644052100000000,  0.667081520000000 ]    mass: 15.999400    reduced_to: 8  - symbol: Ge # 33    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 34    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 34  - symbol: Ge # 35    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 36    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 34  - symbol: Ge # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 38    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 34  - symbol: Ge # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 40    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 34  - symbol: Hg # 41    coordinates: [  0.500000000000000,  0.320126930000000,  0.500000000000000 ]    mass: 200.590000    reduced_to: 41  - symbol: Hg # 42    coordinates: [  0.000000000000000,  0.179873070000000,  0.500000000000000 ]    mass: 200.590000    reduced_to: 42  - symbol: Hg # 43    coordinates: [  0.750000000000000,  0.929873070000000,  0.750000000000000 ]    mass: 200.590000    reduced_to: 43  - symbol: Hg # 44    coordinates: [  0.250000000000000,  0.070126930000000,  0.750000000000000 ]    mass: 200.590000    reduced_to: 44  - symbol: Hg # 45    coordinates: [  0.500000000000000,  0.820126930000000,  0.000000000000000 ]    mass: 200.590000    reduced_to: 41  - symbol: Hg # 46    coordinates: [  0.000000000000000,  0.679873070000000,  0.000000000000000 ]    mass: 200.590000    reduced_to: 42  - symbol: Hg # 47    coordinates: [  0.750000000000000,  0.429873070000000,  0.250000000000000 ]    mass: 200.590000    reduced_to: 43  - symbol: Hg # 48    coordinates: [  0.250000000000000,  0.570126930000000,  0.250000000000000 ]    mass: 200.590000    reduced_to: 44  - symbol: Hg # 49    coordinates: [  0.000000000000000,  0.320126930000000,  0.000000000000000 ]    mass: 200.590000    reduced_to: 41  - symbol: Hg # 50    coordinates: [  0.500000000000000,  0.179873070000000,  0.000000000000000 ]    mass: 200.590000    reduced_to: 42  - symbol: Hg # 51    coordinates: [  0.250000000000000,  0.929873070000000,  0.250000000000000 ]    mass: 200.590000    reduced_to: 43  - symbol: Hg # 52    coordinates: [  0.750000000000000,  0.070126930000000,  0.250000000000000 ]    mass: 200.590000    reduced_to: 44  - symbol: Hg # 53    coordinates: [  0.000000000000000,  0.820126930000000,  0.500000000000000 ]    mass: 200.590000    reduced_to: 41  - symbol: Hg # 54    coordinates: [  0.500000000000000,  0.679873070000000,  0.500000000000000 ]    mass: 200.590000    reduced_to: 42  - symbol: Hg # 55    coordinates: [  0.250000000000000,  0.429873070000000,  0.750000000000000 ]    mass: 200.590000    reduced_to: 43  - symbol: Hg # 56    coordinates: [  0.750000000000000,  0.570126930000000,  0.750000000000000 ]    mass: 200.590000    reduced_to: 44supercell:  lattice:  - [    13.143248120000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.696151040000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.623986759999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.323150595000000,  0.105947900000000,  0.417081520000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.823150595000000,  0.105947900000000,  0.417081520000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.323150595000000,  0.894052100000000,  0.582918480000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.823150595000000,  0.894052100000000,  0.582918480000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.176849405000000,  0.105947900000000,  0.582918480000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.676849405000000,  0.105947900000000,  0.582918480000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.426849405000000,  0.394052100000000,  0.417081520000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.926849405000000,  0.394052100000000,  0.417081520000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.301849405000000,  0.144052100000000,  0.832918480000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.801849405000000,  0.144052100000000,  0.832918480000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.301849405000000,  0.355947900000000,  0.667081520000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.801849405000000,  0.355947900000000,  0.667081520000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.198150595000000,  0.855947900000000,  0.832918480000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.698150595000000,  0.855947900000000,  0.832918480000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.448150595000000,  0.144052100000000,  0.667081520000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.948150595000000,  0.144052100000000,  0.667081520000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.323150595000000,  0.605947900000000,  0.917081520000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.823150595000000,  0.605947900000000,  0.917081520000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 19    coordinates: [  0.323150595000000,  0.394052100000000,  0.082918480000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.823150595000000,  0.394052100000000,  0.082918480000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 21    coordinates: [  0.176849405000000,  0.605947900000000,  0.082918480000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.676849405000000,  0.605947900000000,  0.082918480000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 23    coordinates: [  0.426849405000000,  0.894052100000000,  0.917081520000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.926849405000000,  0.894052100000000,  0.917081520000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 25    coordinates: [  0.301849405000000,  0.644052100000000,  0.332918480000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 26    coordinates: [  0.801849405000000,  0.644052100000000,  0.332918480000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 27    coordinates: [  0.301849405000000,  0.855947900000000,  0.167081520000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 28    coordinates: [  0.801849405000000,  0.855947900000000,  0.167081520000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 29    coordinates: [  0.198150595000000,  0.355947900000000,  0.332918480000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 30    coordinates: [  0.698150595000000,  0.355947900000000,  0.332918480000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 31    coordinates: [  0.448150595000000,  0.644052100000000,  0.167081520000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 32    coordinates: [  0.948150595000000,  0.644052100000000,  0.167081520000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 33    coordinates: [  0.073150595000000,  0.105947900000000,  0.917081520000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 34    coordinates: [  0.573150595000000,  0.105947900000000,  0.917081520000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 35    coordinates: [  0.073150595000000,  0.894052100000000,  0.082918480000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 36    coordinates: [  0.573150595000000,  0.894052100000000,  0.082918480000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 37    coordinates: [  0.426849405000000,  0.105947900000000,  0.082918480000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 38    coordinates: [  0.926849405000000,  0.105947900000000,  0.082918480000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 39    coordinates: [  0.176849405000000,  0.394052100000000,  0.917081520000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 40    coordinates: [  0.676849405000000,  0.394052100000000,  0.917081520000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 41    coordinates: [  0.051849405000000,  0.144052100000000,  0.332918480000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 42    coordinates: [  0.551849405000000,  0.144052100000000,  0.332918480000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 43    coordinates: [  0.051849405000000,  0.355947900000000,  0.167081520000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 44    coordinates: [  0.551849405000000,  0.355947900000000,  0.167081520000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 45    coordinates: [  0.448150595000000,  0.855947900000000,  0.332918480000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 46    coordinates: [  0.948150595000000,  0.855947900000000,  0.332918480000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 47    coordinates: [  0.198150595000000,  0.144052100000000,  0.167081520000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 48    coordinates: [  0.698150595000000,  0.144052100000000,  0.167081520000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 49    coordinates: [  0.073150595000000,  0.605947900000000,  0.417081520000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 50    coordinates: [  0.573150595000000,  0.605947900000000,  0.417081520000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 51    coordinates: [  0.073150595000000,  0.394052100000000,  0.582918480000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 52    coordinates: [  0.573150595000000,  0.394052100000000,  0.582918480000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 53    coordinates: [  0.426849405000000,  0.605947900000000,  0.582918480000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 54    coordinates: [  0.926849405000000,  0.605947900000000,  0.582918480000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 55    coordinates: [  0.176849405000000,  0.894052100000000,  0.417081520000000 ]    mass: 15.999400    reduced_to: 7  - 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