# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/954213da-3e51-4975-9efb-7aa1950417c0/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 AgSbF6 / Ia-3 (206) / materials id 3414](https://mdr.nims.go.jp/datasets/e5ba8896-126d-48e7-aa34-4de98e534f56)

## 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: "Ia-3"  number: 206  Hall_symbol: "-I 2b 2c 3"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -4.854002065000000,     4.854002065000000,     4.854002065000000 ] # a  - [     4.854002065000000,    -4.854002065000000,     4.854002065000000 ] # b  - [     4.854002065000000,     4.854002065000000,    -4.854002065000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.971115720000000,  0.417307990000000,  0.680003770000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.237304220000000,  0.291111950000000,  0.819996230000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.262695780000000,  0.082692010000000,  0.053807730000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.208888050000000,  0.446192270000000,  0.528884280000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.446192270000000,  0.528884280000000,  0.208888050000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.680003770000000,  0.971115720000000,  0.417307990000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.291111950000000,  0.819996230000000,  0.237304220000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.053807730000000,  0.262695780000000,  0.082692010000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.471115720000000,  0.791111950000000,  0.553807730000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.917307990000000,  0.946192270000000,  0.737304220000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.180003770000000,  0.762695780000000,  0.708888050000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.582692010000000,  0.319996230000000,  0.028884280000000 ]    mass: 18.998403  - symbol: F  # 13    coordinates: [  0.946192270000000,  0.737304220000000,  0.917307990000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.708888050000000,  0.180003770000000,  0.762695780000000 ]    mass: 18.998403  - symbol: F  # 15    coordinates: [  0.319996230000000,  0.028884280000000,  0.582692010000000 ]    mass: 18.998403  - symbol: F  # 16    coordinates: [  0.553807730000000,  0.471115720000000,  0.791111950000000 ]    mass: 18.998403  - symbol: F  # 17    coordinates: [  0.791111950000000,  0.553807730000000,  0.471115720000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.737304220000000,  0.917307990000000,  0.946192270000000 ]    mass: 18.998403  - symbol: F  # 19    coordinates: [  0.762695780000000,  0.708888050000000,  0.180003770000000 ]    mass: 18.998403  - symbol: F  # 20    coordinates: [  0.028884280000000,  0.582692010000000,  0.319996230000000 ]    mass: 18.998403  - symbol: F  # 21    coordinates: [  0.528884280000000,  0.208888050000000,  0.446192270000000 ]    mass: 18.998403  - symbol: F  # 22    coordinates: [  0.082692010000000,  0.053807730000000,  0.262695780000000 ]    mass: 18.998403  - symbol: F  # 23    coordinates: [  0.819996230000000,  0.237304220000000,  0.291111950000000 ]    mass: 18.998403  - symbol: F  # 24    coordinates: [  0.417307990000000,  0.680003770000000,  0.971115720000000 ]    mass: 18.998403  - symbol: Ag # 25    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 107.868200  - symbol: Ag # 26    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 107.868200  - symbol: Ag # 27    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200  - symbol: Ag # 28    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200  - symbol: Sb # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 30    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 121.760000  - symbol: Sb # 31    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 121.760000  - symbol: Sb # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 121.760000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.103007784773161,     0.103007784773161 ] # a*  - [     0.103007784773161,     0.000000000000000,     0.103007784773161 ] # b*  - [     0.103007784773161,     0.103007784773161,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     9.708004130000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.708004130000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.708004130000001 ] # c  points:  - symbol: F  # 1    coordinates: [  0.063098020000000,  0.616905750000000,  0.354209970000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.436901980000000,  0.383094250000000,  0.854209970000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.936901980000000,  0.116905750000000,  0.145790030000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.383094250000000,  0.145790030000000,  0.063098020000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.145790030000000,  0.063098020000000,  0.383094250000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.354209970000000,  0.063098020000000,  0.616905750000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.383094250000000,  0.854209970000000,  0.436901980000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.145790030000000,  0.936901980000000,  0.116905750000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.436901980000000,  0.116905750000000,  0.354209970000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.383094250000000,  0.354209970000000,  0.563098020000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.645790030000000,  0.063098020000000,  0.116905750000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.883094250000000,  0.145790030000000,  0.436901980000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.354209970000000,  0.563098020000000,  0.383094250000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.116905750000000,  0.645790030000000,  0.063098020000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.145790030000000,  0.436901980000000,  0.883094250000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.354209970000000,  0.436901980000000,  0.116905750000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.116905750000000,  0.354209970000000,  0.436901980000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.563098020000000,  0.383094250000000,  0.354209970000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.063098020000000,  0.116905750000000,  0.645790030000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.436901980000000,  0.883094250000000,  0.145790030000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.063098020000000,  0.383094250000000,  0.145790030000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.116905750000000,  0.145790030000000,  0.936901980000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.854209970000000,  0.436901980000000,  0.383094250000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.616905750000000,  0.354209970000000,  0.063098020000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.563098020000000,  0.116905750000000,  0.854209970000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 26    coordinates: [  0.936901980000000,  0.883094250000000,  0.354209970000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 27    coordinates: [  0.436901980000000,  0.616905750000000,  0.645790030000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 28    coordinates: [  0.883094250000000,  0.645790030000000,  0.563098020000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 29    coordinates: [  0.645790030000000,  0.563098020000000,  0.883094250000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 30    coordinates: [  0.854209970000000,  0.563098020000000,  0.116905750000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 31    coordinates: [  0.883094250000000,  0.354209970000000,  0.936901980000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 32    coordinates: [  0.645790030000000,  0.436901980000000,  0.616905750000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 33    coordinates: [  0.936901980000000,  0.616905750000000,  0.854209970000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 34    coordinates: [  0.883094250000000,  0.854209970000000,  0.063098020000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 35    coordinates: [  0.145790030000000,  0.563098020000000,  0.616905750000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 36    coordinates: [  0.383094250000000,  0.645790030000000,  0.936901980000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 37    coordinates: [  0.854209970000000,  0.063098020000000,  0.883094250000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 38    coordinates: [  0.616905750000000,  0.145790030000000,  0.563098020000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 39    coordinates: [  0.645790030000000,  0.936901980000000,  0.383094250000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 40    coordinates: [  0.854209970000000,  0.936901980000000,  0.616905750000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 41    coordinates: [  0.616905750000000,  0.854209970000000,  0.936901980000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 42    coordinates: [  0.063098020000000,  0.883094250000000,  0.854209970000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 43    coordinates: [  0.563098020000000,  0.616905750000000,  0.145790030000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 44    coordinates: [  0.936901980000000,  0.383094250000000,  0.645790030000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 45    coordinates: [  0.563098020000000,  0.883094250000000,  0.645790030000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 46    coordinates: [  0.616905750000000,  0.645790030000000,  0.436901980000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 47    coordinates: [  0.354209970000000,  0.936901980000000,  0.883094250000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 48    coordinates: [  0.116905750000000,  0.854209970000000,  0.563098020000000 ]    mass: 18.998403    reduced_to: 24  - symbol: Ag # 49    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 50    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 50  - symbol: Ag # 51    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 51  - symbol: Ag # 52    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 52  - symbol: Ag # 53    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 54    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 50  - symbol: Ag # 55    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 51  - symbol: Ag # 56    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 52  - symbol: Sb # 57    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 57  - symbol: Sb # 58    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 58  - symbol: Sb # 59    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 59  - symbol: Sb # 60    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 60  - symbol: Sb # 61    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 57  - symbol: Sb # 62    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 58  - symbol: Sb # 63    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 59  - symbol: Sb # 64    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 60supercell:  lattice:  - [     9.708004130000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.708004130000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.708004130000001 ] # c  points:  - symbol: F  # 1    coordinates: [  0.063098020000000,  0.616905750000000,  0.354209970000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.436901980000000,  0.383094250000000,  0.854209970000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.936901980000000,  0.116905750000000,  0.145790030000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.383094250000000,  0.145790030000000,  0.063098020000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.145790030000000,  0.063098020000000,  0.383094250000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.354209970000000,  0.063098020000000,  0.616905750000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.383094250000000,  0.854209970000000,  0.436901980000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.145790030000000,  0.936901980000000,  0.116905750000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.436901980000000,  0.116905750000000,  0.354209970000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.383094250000000,  0.354209970000000,  0.563098020000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.645790030000000,  0.063098020000000,  0.116905750000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.883094250000000,  0.145790030000000,  0.436901980000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.354209970000000,  0.563098020000000,  0.383094250000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.116905750000000,  0.645790030000000,  0.063098020000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.145790030000000,  0.436901980000000,  0.883094250000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.354209970000000,  0.436901980000000,  0.116905750000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.116905750000000,  0.354209970000000,  0.436901980000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.563098020000000,  0.383094250000000,  0.354209970000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.063098020000000,  0.116905750000000,  0.645790030000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.436901980000000,  0.883094250000000,  0.145790030000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.063098020000000,  0.383094250000000,  0.145790030000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.116905750000000,  0.145790030000000,  0.936901980000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.854209970000000,  0.436901980000000,  0.383094250000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.616905750000000,  0.354209970000000,  0.063098020000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.563098020000000,  0.116905750000000,  0.854209970000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 26    coordinates: [  0.936901980000000,  0.883094250000000,  0.354209970000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 27    coordinates: [  0.436901980000000,  0.616905750000000,  0.645790030000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 28    coordinates: [  0.883094250000000,  0.645790030000000,  0.563098020000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 29    coordinates: [  0.645790030000000,  0.563098020000000,  0.883094250000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 30    coordinates: [  0.854209970000000,  0.563098020000000,  0.116905750000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 31    coordinates: [  0.883094250000000,  0.354209970000000,  0.936901980000000 ]    mass: 18.998403    reduced_to: 7  - 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