# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d74597f9-7de2-46c1-a7a8-f704569e23dd/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 Sb3O2F5 / P2/c (13) / materials id 541240](https://mdr.nims.go.jp/datasets/648d641d-fcc0-4a66-b459-3e27cb367b4f)

## 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: "P2/c"  number: 13  Hall_symbol: "-P 2yc"supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    13.180512419999999,     0.000000000000000,     0.005084690000000 ] # a  - [     0.000000000000000,     5.849042720000000,     0.000000000000000 ] # b  - [    -2.966217660000000,     0.000000000000000,     8.582848680000000 ] # c  points:  - symbol: Sb # 1    coordinates: [  0.500000000000000,  0.046855900000000,  0.750000000000000 ]    mass: 121.760000  - symbol: Sb # 2    coordinates: [  0.500000000000000,  0.953144100000000,  0.250000000000000 ]    mass: 121.760000  - symbol: Sb # 3    coordinates: [  0.707166990000000,  0.443688290000000,  0.613677180000000 ]    mass: 121.760000  - symbol: Sb # 4    coordinates: [  0.292833010000000,  0.443688290000000,  0.886322820000000 ]    mass: 121.760000  - symbol: Sb # 5    coordinates: [  0.292833010000000,  0.556311710000000,  0.386322820000000 ]    mass: 121.760000  - symbol: Sb # 6    coordinates: [  0.707166990000000,  0.556311710000000,  0.113677180000000 ]    mass: 121.760000  - symbol: Sb # 7    coordinates: [  0.000000000000000,  0.390219040000000,  0.750000000000000 ]    mass: 121.760000  - symbol: Sb # 8    coordinates: [  0.000000000000000,  0.609780960000000,  0.250000000000000 ]    mass: 121.760000  - symbol: Sb # 9    coordinates: [  0.859971020000000,  0.039998770000000,  0.912998210000000 ]    mass: 121.760000  - symbol: Sb # 10    coordinates: [  0.140028980000000,  0.039998770000000,  0.587001790000000 ]    mass: 121.760000  - symbol: Sb # 11    coordinates: [  0.140028980000000,  0.960001230000000,  0.087001790000000 ]    mass: 121.760000  - symbol: Sb # 12    coordinates: [  0.859971020000000,  0.960001230000000,  0.412998210000000 ]    mass: 121.760000  - symbol: O  # 13    coordinates: [  0.838805870000000,  0.259133950000000,  0.713394200000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.161194130000000,  0.259133950000000,  0.786605800000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.161194130000000,  0.740866050000000,  0.286605800000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.838805870000000,  0.740866050000000,  0.213394200000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.992442450000000,  0.169475370000000,  0.574158350000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.007557550000000,  0.169475370000000,  0.925841650000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.007557550000000,  0.830524630000000,  0.425841650000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.992442450000000,  0.830524630000000,  0.074158350000000 ]    mass: 15.999400  - symbol: F  # 21    coordinates: [  0.855767310000000,  0.792716380000000,  0.759896110000000 ]    mass: 18.998403  - symbol: F  # 22    coordinates: [  0.144232690000000,  0.792716380000000,  0.740103890000000 ]    mass: 18.998403  - symbol: F  # 23    coordinates: [  0.144232690000000,  0.207283620000000,  0.240103890000000 ]    mass: 18.998403  - symbol: F  # 24    coordinates: [  0.855767310000000,  0.207283620000000,  0.259896110000000 ]    mass: 18.998403  - symbol: F  # 25    coordinates: [  0.454228080000000,  0.276600010000000,  0.583364200000000 ]    mass: 18.998403  - symbol: F  # 26    coordinates: [  0.545771920000000,  0.276600010000000,  0.916635800000000 ]    mass: 18.998403  - symbol: F  # 27    coordinates: [  0.545771920000000,  0.723399990000000,  0.416635800000000 ]    mass: 18.998403  - symbol: F  # 28    coordinates: [  0.454228080000000,  0.723399990000000,  0.083364200000000 ]    mass: 18.998403  - symbol: F  # 29    coordinates: [  0.794382120000000,  0.448554690000000,  0.980040870000000 ]    mass: 18.998403  - symbol: F  # 30    coordinates: [  0.205617880000000,  0.448554690000000,  0.519959130000000 ]    mass: 18.998403  - symbol: F  # 31    coordinates: [  0.205617880000000,  0.551445310000000,  0.019959130000000 ]    mass: 18.998403  - symbol: F  # 32    coordinates: [  0.794382120000000,  0.551445310000000,  0.480040870000000 ]    mass: 18.998403  - symbol: F  # 33    coordinates: [  0.649697190000000,  0.135612290000000,  0.725089560000000 ]    mass: 18.998403  - symbol: F  # 34    coordinates: [  0.350302810000000,  0.135612290000000,  0.774910440000000 ]    mass: 18.998403  - symbol: F  # 35    coordinates: [  0.350302810000000,  0.864387710000000,  0.274910440000000 ]    mass: 18.998403  - symbol: F  # 36    coordinates: [  0.649697190000000,  0.864387710000000,  0.225089560000000 ]    mass: 18.998403  - symbol: F  # 37    coordinates: [  0.348671590000000,  0.771183600000000,  0.562253870000000 ]    mass: 18.998403  - symbol: F  # 38    coordinates: [  0.651328410000000,  0.771183600000000,  0.937746130000000 ]    mass: 18.998403  - symbol: F  # 39    coordinates: [  0.651328410000000,  0.228816400000000,  0.437746130000000 ]    mass: 18.998403  - symbol: F  # 40    coordinates: [  0.348671590000000,  0.228816400000000,  0.062253870000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.075859470657915,     0.000000000000000,     0.026216901862443 ] # a*  - [     0.000000000000000,     0.170968147758716,     0.000000000000000 ] # b*  - [    -0.000044941010408,     0.000000000000000,     0.116495901589316 ] # c*unit_cell:  lattice:  - [    13.180512419999999,     0.000000000000000,     0.005084690000000 ] # a  - [     0.000000000000000,     5.849042720000000,     0.000000000000000 ] # b  - [    -2.966217660000000,     0.000000000000000,     8.582848680000000 ] # c  points:  - symbol: Sb # 1    coordinates: [  0.500000000000000,  0.046855900000000,  0.750000000000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 2    coordinates: [  0.500000000000000,  0.953144100000000,  0.250000000000000 ]    mass: 121.760000    reduced_to: 2  - symbol: Sb # 3    coordinates: [  0.707166990000000,  0.443688290000000,  0.613677180000000 ]    mass: 121.760000    reduced_to: 3  - symbol: Sb # 4    coordinates: [  0.292833010000000,  0.443688290000000,  0.886322820000000 ]    mass: 121.760000    reduced_to: 4  - symbol: Sb # 5    coordinates: [  0.292833010000000,  0.556311710000000,  0.386322820000000 ]    mass: 121.760000    reduced_to: 5  - symbol: Sb # 6    coordinates: [  0.707166990000000,  0.556311710000000,  0.113677180000000 ]    mass: 121.760000    reduced_to: 6  - symbol: Sb # 7    coordinates: [  0.000000000000000,  0.390219040000000,  0.750000000000000 ]    mass: 121.760000    reduced_to: 7  - symbol: Sb # 8    coordinates: [  0.000000000000000,  0.609780960000000,  0.250000000000000 ]    mass: 121.760000    reduced_to: 8  - symbol: Sb # 9    coordinates: [  0.859971020000000,  0.039998770000000,  0.912998210000000 ]    mass: 121.760000    reduced_to: 9  - symbol: Sb # 10    coordinates: [  0.140028980000000,  0.039998770000000,  0.587001790000000 ]    mass: 121.760000    reduced_to: 10  - symbol: Sb # 11    coordinates: [  0.140028980000000,  0.960001230000000,  0.087001790000000 ]    mass: 121.760000    reduced_to: 11  - symbol: Sb # 12    coordinates: [  0.859971020000000,  0.960001230000000,  0.412998210000000 ]    mass: 121.760000    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.838805870000000,  0.259133950000000,  0.713394200000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.161194130000000,  0.259133950000000,  0.786605800000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.161194130000000,  0.740866050000000,  0.286605800000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.838805870000000,  0.740866050000000,  0.213394200000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.992442450000000,  0.169475370000000,  0.574158350000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.007557550000000,  0.169475370000000,  0.925841650000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.007557550000000,  0.830524630000000,  0.425841650000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.992442450000000,  0.830524630000000,  0.074158350000000 ]    mass: 15.999400    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.855767310000000,  0.792716380000000,  0.759896110000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.144232690000000,  0.792716380000000,  0.740103890000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.144232690000000,  0.207283620000000,  0.240103890000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.855767310000000,  0.207283620000000,  0.259896110000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.454228080000000,  0.276600010000000,  0.583364200000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.545771920000000,  0.276600010000000,  0.916635800000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.545771920000000,  0.723399990000000,  0.416635800000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.454228080000000,  0.723399990000000,  0.083364200000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 29    coordinates: [  0.794382120000000,  0.448554690000000,  0.980040870000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.205617880000000,  0.448554690000000,  0.519959130000000 ]    mass: 18.998403    reduced_to: 30  - symbol: F  # 31    coordinates: [  0.205617880000000,  0.551445310000000,  0.019959130000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.794382120000000,  0.551445310000000,  0.480040870000000 ]    mass: 18.998403    reduced_to: 32  - symbol: F  # 33    coordinates: [  0.649697190000000,  0.135612290000000,  0.725089560000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.350302810000000,  0.135612290000000,  0.774910440000000 ]    mass: 18.998403    reduced_to: 34  - symbol: F  # 35    coordinates: [  0.350302810000000,  0.864387710000000,  0.274910440000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 36    coordinates: [  0.649697190000000,  0.864387710000000,  0.225089560000000 ]    mass: 18.998403    reduced_to: 36  - symbol: F  # 37    coordinates: [  0.348671590000000,  0.771183600000000,  0.562253870000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.651328410000000,  0.771183600000000,  0.937746130000000 ]    mass: 18.998403    reduced_to: 38  - symbol: F  # 39    coordinates: [  0.651328410000000,  0.228816400000000,  0.437746130000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 40    coordinates: [  0.348671590000000,  0.228816400000000,  0.062253870000000 ]    mass: 18.998403    reduced_to: 40supercell:  lattice:  - [    13.180512419999999,     0.000000000000000,     0.005084690000000 ] # a  - [     0.000000000000000,    11.698085440000000,     0.000000000000000 ] # b  - [    -2.966217660000000,     0.000000000000000,     8.582848680000000 ] # c  points:  - symbol: Sb # 1    coordinates: [  0.500000000000000,  0.023427950000000,  0.750000000000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 2    coordinates: [  0.500000000000000,  0.523427950000000,  0.750000000000000 ]    mass: 121.760000    reduced_to: 1  - symbol: Sb # 3    coordinates: [  0.500000000000000,  0.476572050000000,  0.250000000000000 ]    mass: 121.760000    reduced_to: 3  - symbol: Sb # 4    coordinates: [  0.500000000000000,  0.976572050000000,  0.250000000000000 ]    mass: 121.760000    reduced_to: 3  - symbol: Sb # 5    coordinates: [  0.707166990000000,  0.221844145000000,  0.613677180000000 ]    mass: 121.760000    reduced_to: 5  - symbol: Sb # 6    coordinates: [  0.707166990000000,  0.721844145000000,  0.613677180000000 ]    mass: 121.760000    reduced_to: 5  - symbol: Sb # 7    coordinates: [  0.292833010000000,  0.221844145000000,  0.886322820000000 ]    mass: 121.760000    reduced_to: 7  - symbol: Sb # 8    coordinates: [  0.292833010000000,  0.721844145000000,  0.886322820000000 ]    mass: 121.760000    reduced_to: 7  - symbol: Sb # 9    coordinates: [  0.292833010000000,  0.278155855000000,  0.386322820000000 ]    mass: 121.760000    reduced_to: 9  - symbol: Sb # 10    coordinates: [  0.292833010000000,  0.778155855000000,  0.386322820000000 ]    mass: 121.760000    reduced_to: 9  - symbol: Sb # 11    coordinates: [  0.707166990000000,  0.278155855000000,  0.113677180000000 ]    mass: 121.760000    reduced_to: 11  - symbol: Sb # 12    coordinates: [  0.707166990000000,  0.778155855000000,  0.113677180000000 ]    mass: 121.760000    reduced_to: 11  - symbol: Sb # 13    coordinates: [  0.000000000000000,  0.195109520000000,  0.750000000000000 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 14    coordinates: [  0.000000000000000,  0.695109520000000,  0.750000000000000 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 15    coordinates: [  0.000000000000000,  0.304890480000000,  0.250000000000000 ]    mass: 121.760000    reduced_to: 15  - symbol: Sb # 16    coordinates: [  0.000000000000000,  0.804890480000000,  0.250000000000000 ]    mass: 121.760000    reduced_to: 15  - symbol: Sb # 17    coordinates: [  0.859971020000000,  0.019999385000000,  0.912998210000000 ]    mass: 121.760000    reduced_to: 17  - symbol: Sb # 18    coordinates: [  0.859971020000000,  0.519999385000000,  0.912998210000000 ]    mass: 121.760000    reduced_to: 17  - symbol: Sb # 19    coordinates: [  0.140028980000000,  0.019999385000000,  0.587001790000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 20    coordinates: [  0.140028980000000,  0.519999385000000,  0.587001790000000 ]    mass: 121.760000    reduced_to: 19  - symbol: Sb # 21    coordinates: [  0.140028980000000,  0.480000615000000,  0.087001790000000 ]    mass: 121.760000    reduced_to: 21  - symbol: Sb # 22    coordinates: [  0.140028980000000,  0.980000615000000,  0.087001790000000 ]    mass: 121.760000    reduced_to: 21  - symbol: Sb # 23    coordinates: [  0.859971020000000,  0.480000615000000,  0.412998210000000 ]    mass: 121.760000    reduced_to: 23  - symbol: Sb # 24    coordinates: [  0.859971020000000,  0.980000615000000,  0.412998210000000 ]    mass: 121.760000    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.838805870000000,  0.129566975000000,  0.713394200000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.838805870000000,  0.629566975000000,  0.713394200000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.161194130000000,  0.129566975000000,  0.786605800000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.161194130000000,  0.629566975000000,  0.786605800000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.161194130000000,  0.370433025000000,  0.286605800000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.161194130000000,  0.870433025000000,  0.286605800000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.838805870000000,  0.370433025000000,  0.213394200000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.838805870000000,  0.870433025000000,  0.213394200000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.992442450000000,  0.084737685000000,  0.574158350000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.992442450000000,  0.584737685000000,  0.574158350000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.007557550000000,  0.084737685000000,  0.925841650000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.007557550000000,  0.584737685000000,  0.925841650000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.007557550000000,  0.415262315000000,  0.425841650000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.007557550000000,  0.915262315000000,  0.425841650000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.992442450000000,  0.415262315000000,  0.074158350000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.992442450000000,  0.915262315000000,  0.074158350000000 ]    mass: 15.999400    reduced_to: 39  - symbol: F  # 41    coordinates: [  0.855767310000000,  0.396358190000000,  0.759896110000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.855767310000000,  0.896358190000000,  0.759896110000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 43    coordinates: [  0.144232690000000,  0.396358190000000,  0.740103890000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 44    coordinates: [  0.144232690000000,  0.896358190000000,  0.740103890000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 45    coordinates: [  0.144232690000000,  0.103641810000000,  0.240103890000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 46    coordinates: [  0.144232690000000,  0.603641810000000,  0.240103890000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 47    coordinates: [  0.855767310000000,  0.103641810000000,  0.259896110000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 48    coordinates: [  0.855767310000000,  0.603641810000000,  0.259896110000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 49    coordinates: [  0.454228080000000,  0.138300005000000,  0.583364200000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.454228080000000,  0.638300005000000,  0.583364200000000 ]    mass: 18.998403    reduced_to: 49  - 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