# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dff872f6-6146-4d15-ad95-31763595c11c/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 Ca3Ge(ClO2)2 / Pnma (62) / materials id 555273](https://mdr.nims.go.jp/datasets/4dff839d-979a-4bb1-b85e-f5adcd7be984)

## 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,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    11.528906240000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.300515380000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.688318760000000 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.335709030000000,  0.580601830000000,  0.884512850000000 ]    mass: 40.078000  - symbol: Ca # 2    coordinates: [  0.959789080000000,  0.250000000000000,  0.903069790000000 ]    mass: 40.078000  - symbol: Ca # 3    coordinates: [  0.664290970000000,  0.419398170000000,  0.115487150000000 ]    mass: 40.078000  - symbol: Ca # 4    coordinates: [  0.040210920000000,  0.750000000000000,  0.096930210000000 ]    mass: 40.078000  - symbol: Ca # 5    coordinates: [  0.164290970000000,  0.419398170000000,  0.384512850000000 ]    mass: 40.078000  - symbol: Ca # 6    coordinates: [  0.459789080000000,  0.250000000000000,  0.596930210000000 ]    mass: 40.078000  - symbol: Ca # 7    coordinates: [  0.164290970000000,  0.080601830000000,  0.384512850000000 ]    mass: 40.078000  - symbol: Ca # 8    coordinates: [  0.335709030000000,  0.919398170000000,  0.884512850000000 ]    mass: 40.078000  - symbol: Ca # 9    coordinates: [  0.835709030000000,  0.919398170000000,  0.615487150000000 ]    mass: 40.078000  - symbol: Ca # 10    coordinates: [  0.835709030000000,  0.580601830000000,  0.615487150000000 ]    mass: 40.078000  - symbol: Ca # 11    coordinates: [  0.540210920000000,  0.750000000000000,  0.403069790000000 ]    mass: 40.078000  - symbol: Ca # 12    coordinates: [  0.664290970000000,  0.080601830000000,  0.115487150000000 ]    mass: 40.078000  - symbol: Ge # 13    coordinates: [  0.221565670000000,  0.250000000000000,  0.822941640000000 ]    mass: 72.640000  - symbol: Ge # 14    coordinates: [  0.778434330000000,  0.750000000000000,  0.177058360000000 ]    mass: 72.640000  - symbol: Ge # 15    coordinates: [  0.721565670000000,  0.250000000000000,  0.677058360000000 ]    mass: 72.640000  - symbol: Ge # 16    coordinates: [  0.278434330000000,  0.750000000000000,  0.322941640000000 ]    mass: 72.640000  - symbol: Cl # 17    coordinates: [  0.928662530000000,  0.432840310000000,  0.252847100000000 ]    mass: 35.453000  - symbol: Cl # 18    coordinates: [  0.071337470000000,  0.932840310000000,  0.747152900000000 ]    mass: 35.453000  - symbol: Cl # 19    coordinates: [  0.071337470000000,  0.567159690000000,  0.747152900000000 ]    mass: 35.453000  - symbol: Cl # 20    coordinates: [  0.571337470000000,  0.567159690000000,  0.752847100000000 ]    mass: 35.453000  - symbol: Cl # 21    coordinates: [  0.428662530000000,  0.432840310000000,  0.247152900000000 ]    mass: 35.453000  - symbol: Cl # 22    coordinates: [  0.928662530000000,  0.067159690000000,  0.252847100000000 ]    mass: 35.453000  - symbol: Cl # 23    coordinates: [  0.571337470000000,  0.932840310000000,  0.752847100000000 ]    mass: 35.453000  - symbol: Cl # 24    coordinates: [  0.428662530000000,  0.067159690000000,  0.247152900000000 ]    mass: 35.453000  - symbol: O  # 25    coordinates: [  0.304110910000000,  0.383212380000000,  0.719562310000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.804110910000000,  0.116787620000000,  0.780437690000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.899592580000000,  0.750000000000000,  0.371890890000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.195889090000000,  0.883212380000000,  0.219562310000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.663905930000000,  0.250000000000000,  0.391155550000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.836094070000000,  0.750000000000000,  0.891155550000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.336094070000000,  0.750000000000000,  0.608844450000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.399592580000000,  0.750000000000000,  0.128109110000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.195889090000000,  0.616787620000000,  0.219562310000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.695889090000000,  0.616787620000000,  0.280437690000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.304110910000000,  0.116787620000000,  0.719562310000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.695889090000000,  0.883212380000000,  0.280437690000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.100407420000000,  0.250000000000000,  0.628109110000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.163905930000000,  0.250000000000000,  0.108844450000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.804110910000000,  0.383212380000000,  0.780437690000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.600407420000000,  0.250000000000000,  0.871890890000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.086738497059718,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.097082520933045,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.175798868205480 ] # c*unit_cell:  lattice:  - [    11.528906240000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.300515380000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.688318760000000 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.335709030000000,  0.580601830000000,  0.884512850000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 2    coordinates: [  0.959789080000000,  0.250000000000000,  0.903069790000000 ]    mass: 40.078000    reduced_to: 2  - symbol: Ca # 3    coordinates: [  0.664290970000000,  0.419398170000000,  0.115487150000000 ]    mass: 40.078000    reduced_to: 3  - symbol: Ca # 4    coordinates: [  0.040210920000000,  0.750000000000000,  0.096930210000000 ]    mass: 40.078000    reduced_to: 4  - symbol: Ca # 5    coordinates: [  0.164290970000000,  0.419398170000000,  0.384512850000000 ]    mass: 40.078000    reduced_to: 5  - symbol: Ca # 6    coordinates: [  0.459789080000000,  0.250000000000000,  0.596930210000000 ]    mass: 40.078000    reduced_to: 6  - symbol: Ca # 7    coordinates: [  0.164290970000000,  0.080601830000000,  0.384512850000000 ]    mass: 40.078000    reduced_to: 7  - symbol: Ca # 8    coordinates: [  0.335709030000000,  0.919398170000000,  0.884512850000000 ]    mass: 40.078000    reduced_to: 8  - symbol: Ca # 9    coordinates: [  0.835709030000000,  0.919398170000000,  0.615487150000000 ]    mass: 40.078000    reduced_to: 9  - symbol: Ca # 10    coordinates: [  0.835709030000000,  0.580601830000000,  0.615487150000000 ]    mass: 40.078000    reduced_to: 10  - symbol: Ca # 11    coordinates: [  0.540210920000000,  0.750000000000000,  0.403069790000000 ]    mass: 40.078000    reduced_to: 11  - symbol: Ca # 12    coordinates: [  0.664290970000000,  0.080601830000000,  0.115487150000000 ]    mass: 40.078000    reduced_to: 12  - symbol: Ge # 13    coordinates: [  0.221565670000000,  0.250000000000000,  0.822941640000000 ]    mass: 72.640000    reduced_to: 13  - symbol: Ge # 14    coordinates: [  0.778434330000000,  0.750000000000000,  0.177058360000000 ]    mass: 72.640000    reduced_to: 14  - symbol: Ge # 15    coordinates: [  0.721565670000000,  0.250000000000000,  0.677058360000000 ]    mass: 72.640000    reduced_to: 15  - symbol: Ge # 16    coordinates: [  0.278434330000000,  0.750000000000000,  0.322941640000000 ]    mass: 72.640000    reduced_to: 16  - symbol: Cl # 17    coordinates: [  0.928662530000000,  0.432840310000000,  0.252847100000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.071337470000000,  0.932840310000000,  0.747152900000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 19    coordinates: [  0.071337470000000,  0.567159690000000,  0.747152900000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 20    coordinates: [  0.571337470000000,  0.567159690000000,  0.752847100000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Cl # 21    coordinates: [  0.428662530000000,  0.432840310000000,  0.247152900000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 22    coordinates: [  0.928662530000000,  0.067159690000000,  0.252847100000000 ]    mass: 35.453000    reduced_to: 22  - symbol: Cl # 23    coordinates: [  0.571337470000000,  0.932840310000000,  0.752847100000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 24    coordinates: [  0.428662530000000,  0.067159690000000,  0.247152900000000 ]    mass: 35.453000    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.304110910000000,  0.383212380000000,  0.719562310000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.804110910000000,  0.116787620000000,  0.780437690000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.899592580000000,  0.750000000000000,  0.371890890000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.195889090000000,  0.883212380000000,  0.219562310000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.663905930000000,  0.250000000000000,  0.391155550000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.836094070000000,  0.750000000000000,  0.891155550000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.336094070000000,  0.750000000000000,  0.608844450000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.399592580000000,  0.750000000000000,  0.128109110000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.195889090000000,  0.616787620000000,  0.219562310000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.695889090000000,  0.616787620000000,  0.280437690000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.304110910000000,  0.116787620000000,  0.719562310000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.695889090000000,  0.883212380000000,  0.280437690000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.100407420000000,  0.250000000000000,  0.628109110000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.163905930000000,  0.250000000000000,  0.108844450000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.804110910000000,  0.383212380000000,  0.780437690000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.600407420000000,  0.250000000000000,  0.871890890000000 ]    mass: 15.999400    reduced_to: 40supercell:  lattice:  - [    11.528906240000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.300515380000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.376637519999999 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.335709030000000,  0.580601830000000,  0.442256425000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 2    coordinates: [  0.335709030000000,  0.580601830000000,  0.942256425000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 3    coordinates: [  0.959789080000000,  0.250000000000000,  0.451534895000000 ]    mass: 40.078000    reduced_to: 3  - symbol: Ca # 4    coordinates: [  0.959789080000000,  0.250000000000000,  0.951534895000000 ]    mass: 40.078000    reduced_to: 3  - symbol: Ca # 5    coordinates: [  0.664290970000000,  0.419398170000000,  0.057743575000000 ]    mass: 40.078000    reduced_to: 5  - symbol: Ca # 6    coordinates: [  0.664290970000000,  0.419398170000000,  0.557743575000000 ]    mass: 40.078000    reduced_to: 5  - symbol: Ca # 7    coordinates: [  0.040210920000000,  0.750000000000000,  0.048465105000000 ]    mass: 40.078000    reduced_to: 7  - symbol: Ca # 8    coordinates: [  0.040210920000000,  0.750000000000000,  0.548465105000000 ]    mass: 40.078000    reduced_to: 7  - symbol: Ca # 9    coordinates: [  0.164290970000000,  0.419398170000000,  0.192256425000000 ]    mass: 40.078000    reduced_to: 9  - symbol: Ca # 10    coordinates: [  0.164290970000000,  0.419398170000000,  0.692256425000000 ]    mass: 40.078000    reduced_to: 9  - symbol: Ca # 11    coordinates: [  0.459789080000000,  0.250000000000000,  0.298465105000000 ]    mass: 40.078000    reduced_to: 11  - symbol: Ca # 12    coordinates: [  0.459789080000000,  0.250000000000000,  0.798465105000000 ]    mass: 40.078000    reduced_to: 11  - symbol: Ca # 13    coordinates: [  0.164290970000000,  0.080601830000000,  0.192256425000000 ]    mass: 40.078000    reduced_to: 13  - symbol: Ca # 14    coordinates: [  0.164290970000000,  0.080601830000000,  0.692256425000000 ]    mass: 40.078000    reduced_to: 13  - symbol: Ca # 15    coordinates: [  0.335709030000000,  0.919398170000000,  0.442256425000000 ]    mass: 40.078000    reduced_to: 15  - symbol: Ca # 16    coordinates: [  0.335709030000000,  0.919398170000000,  0.942256425000000 ]    mass: 40.078000    reduced_to: 15  - symbol: Ca # 17    coordinates: [  0.835709030000000,  0.919398170000000,  0.307743575000000 ]    mass: 40.078000    reduced_to: 17  - symbol: Ca # 18    coordinates: [  0.835709030000000,  0.919398170000000,  0.807743575000000 ]    mass: 40.078000    reduced_to: 17  - symbol: Ca # 19    coordinates: [  0.835709030000000,  0.580601830000000,  0.307743575000000 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 20    coordinates: [  0.835709030000000,  0.580601830000000,  0.807743575000000 ]    mass: 40.078000    reduced_to: 19  - symbol: Ca # 21    coordinates: [  0.540210920000000,  0.750000000000000,  0.201534895000000 ]    mass: 40.078000    reduced_to: 21  - symbol: Ca # 22    coordinates: [  0.540210920000000,  0.750000000000000,  0.701534895000000 ]    mass: 40.078000    reduced_to: 21  - symbol: Ca # 23    coordinates: [  0.664290970000000,  0.080601830000000,  0.057743575000000 ]    mass: 40.078000    reduced_to: 23  - symbol: Ca # 24    coordinates: [  0.664290970000000,  0.080601830000000,  0.557743575000000 ]    mass: 40.078000    reduced_to: 23  - symbol: Ge # 25    coordinates: [  0.221565670000000,  0.250000000000000,  0.411470820000000 ]    mass: 72.640000    reduced_to: 25  - symbol: Ge # 26    coordinates: [  0.221565670000000,  0.250000000000000,  0.911470820000000 ]    mass: 72.640000    reduced_to: 25  - symbol: Ge # 27    coordinates: [  0.778434330000000,  0.750000000000000,  0.088529180000000 ]    mass: 72.640000    reduced_to: 27  - symbol: Ge # 28    coordinates: [  0.778434330000000,  0.750000000000000,  0.588529180000000 ]    mass: 72.640000    reduced_to: 27  - symbol: Ge # 29    coordinates: [  0.721565670000000,  0.250000000000000,  0.338529180000000 ]    mass: 72.640000    reduced_to: 29  - symbol: Ge # 30    coordinates: [  0.721565670000000,  0.250000000000000,  0.838529180000000 ]    mass: 72.640000    reduced_to: 29  - symbol: Ge # 31    coordinates: [  0.278434330000000,  0.750000000000000,  0.161470820000000 ]    mass: 72.640000    reduced_to: 31  - symbol: Ge # 32    coordinates: [  0.278434330000000,  0.750000000000000,  0.661470820000000 ]    mass: 72.640000    reduced_to: 31  - symbol: Cl # 33    coordinates: [  0.928662530000000,  0.432840310000000,  0.126423550000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 34    coordinates: [  0.928662530000000,  0.432840310000000,  0.626423550000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 35    coordinates: [  0.071337470000000,  0.932840310000000,  0.373576450000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 36    coordinates: [  0.071337470000000,  0.932840310000000,  0.873576450000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 37    coordinates: [  0.071337470000000,  0.567159690000000,  0.373576450000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 38    coordinates: [  0.071337470000000,  0.567159690000000,  0.873576450000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 39    coordinates: [  0.571337470000000,  0.567159690000000,  0.376423550000000 ]    mass: 35.453000    reduced_to: 39  - symbol: Cl # 40    coordinates: [  0.571337470000000,  0.567159690000000,  0.876423550000000 ]    mass: 35.453000    reduced_to: 39  - symbol: Cl # 41    coordinates: [  0.428662530000000,  0.432840310000000,  0.123576450000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 42    coordinates: [  0.428662530000000,  0.432840310000000,  0.623576450000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 43    coordinates: [  0.928662530000000,  0.067159690000000,  0.126423550000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 44    coordinates: [  0.928662530000000,  0.067159690000000,  0.626423550000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 45    coordinates: [  0.571337470000000,  0.932840310000000,  0.376423550000000 ]    mass: 35.453000    reduced_to: 45  - symbol: Cl # 46    coordinates: [  0.571337470000000,  0.932840310000000,  0.876423550000000 ]    mass: 35.453000    reduced_to: 45  - symbol: Cl # 47    coordinates: [  0.428662530000000,  0.067159690000000,  0.123576450000000 ]    mass: 35.453000    reduced_to: 47  - symbol: Cl # 48    coordinates: [  0.428662530000000,  0.067159690000000,  0.623576450000000 ]    mass: 35.453000    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.304110910000000,  0.383212380000000,  0.359781155000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.304110910000000,  0.383212380000000,  0.859781155000000 ]    mass: 15.999400    reduced_to: 49  - 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symbol: O  # 59    coordinates: [  0.836094070000000,  0.750000000000000,  0.445577775000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.836094070000000,  0.750000000000000,  0.945577775000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 61    coordinates: [  0.336094070000000,  0.750000000000000,  0.304422225000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.336094070000000,  0.750000000000000,  0.804422225000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.399592580000000,  0.750000000000000,  0.064054555000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.399592580000000,  0.750000000000000,  0.564054555000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 65    coordinates: [  0.195889090000000,  0.616787620000000,  0.109781155000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.195889090000000,  0.616787620000000,  0.609781155000000 ]    mass: 15.999400    reduced_to: 65  - 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