# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/663e2be7-7921-4b13-87c5-3724dc1ee2ea/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 LiAgF4 / C2/m (12) / materials id 867712](https://mdr.nims.go.jp/datasets/793242af-d18a-4780-ae7d-13153e0abe15)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "C2/m"  number: 12  Hall_symbol: "-C 2y"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [     3.353105355000000,    -3.162898170000000,     0.007415930000000 ] # a  - [     3.353105355000000,     3.162898170000000,     0.007415930000000 ] # b  - [    -0.524998370000000,     0.000000000000000,     3.464283100000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Ag # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 107.868200  - symbol: F  # 3    coordinates: [  0.292040290000000,  0.292040290000000,  0.056704740000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.195058860000000,  0.804941140000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.804941140000000,  0.195058860000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.707959710000000,  0.707959710000000,  0.943295260000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.149065543445982,    -0.158082863603541,     0.022590292153752 ] # a*  - [     0.149065543445982,     0.158082863603541,     0.022590292153752 ] # b*  - [    -0.000638203982583,     0.000000000000000,     0.288563294365122 ] # c*unit_cell:  lattice:  - [     6.706210710000000,     0.000000000000000,     0.014831860000000 ] # a  - [     0.000000000000000,     6.325796340000000,     0.000000000000000 ] # b  - [    -0.524998370000000,     0.000000000000000,     3.464283100000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Ag # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 3  - symbol: Ag # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 3  - symbol: F  # 5    coordinates: [  0.792040290000000,  0.500000000000000,  0.056704740000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.000000000000000,  0.804941140000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.000000000000000,  0.195058860000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.207959710000000,  0.500000000000000,  0.943295260000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.292040290000000,  0.000000000000000,  0.056704740000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 10    coordinates: [  0.500000000000000,  0.304941140000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 11    coordinates: [  0.500000000000000,  0.695058860000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 12    coordinates: [  0.707959710000000,  0.000000000000000,  0.943295260000000 ]    mass: 18.998403    reduced_to: 8supercell:  lattice:  - [    13.412421419999999,     0.000000000000000,     0.029663720000000 ] # a  - [     0.000000000000000,    12.651592680000000,     0.000000000000000 ] # b  - [    -1.574995110000000,     0.000000000000000,    10.392849300000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.333333333333333 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.666666666666667 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 13    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 14    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 15    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 16    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 17    coordinates: [  0.250000000000000,  0.250000000000000,  0.333333333333333 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 18    coordinates: [  0.750000000000000,  0.250000000000000,  0.333333333333333 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 19    coordinates: [  0.250000000000000,  0.750000000000000,  0.333333333333333 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 20    coordinates: [  0.750000000000000,  0.750000000000000,  0.333333333333333 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 21    coordinates: [  0.250000000000000,  0.250000000000000,  0.666666666666667 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 22    coordinates: [  0.750000000000000,  0.250000000000000,  0.666666666666667 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 23    coordinates: [  0.250000000000000,  0.750000000000000,  0.666666666666667 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 24    coordinates: [  0.750000000000000,  0.750000000000000,  0.666666666666667 ]    mass: 6.941000    reduced_to: 1  - symbol: Ag # 25    coordinates: [  0.000000000000000,  0.250000000000000,  0.166666666666667 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 26    coordinates: [  0.500000000000000,  0.250000000000000,  0.166666666666667 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 27    coordinates: [  0.000000000000000,  0.750000000000000,  0.166666666666667 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 28    coordinates: [  0.500000000000000,  0.750000000000000,  0.166666666666667 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 29    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 30    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 31    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 32    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 33    coordinates: [  0.000000000000000,  0.250000000000000,  0.833333333333333 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 34    coordinates: [  0.500000000000000,  0.250000000000000,  0.833333333333333 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 35    coordinates: [  0.000000000000000,  0.750000000000000,  0.833333333333333 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 36    coordinates: [  0.500000000000000,  0.750000000000000,  0.833333333333333 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 37    coordinates: [  0.250000000000000,  0.000000000000000,  0.166666666666667 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 38    coordinates: [  0.750000000000000,  0.000000000000000,  0.166666666666667 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 39    coordinates: [  0.250000000000000,  0.500000000000000,  0.166666666666667 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 40    coordinates: [  0.750000000000000,  0.500000000000000,  0.166666666666667 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 41    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 42    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 43    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 44    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 45    coordinates: [  0.250000000000000,  0.000000000000000,  0.833333333333333 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 46    coordinates: [  0.750000000000000,  0.000000000000000,  0.833333333333333 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 47    coordinates: [  0.250000000000000,  0.500000000000000,  0.833333333333333 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 48    coordinates: [  0.750000000000000,  0.500000000000000,  0.833333333333333 ]    mass: 107.868200    reduced_to: 25  - symbol: F  # 49    coordinates: [  0.396020145000000,  0.250000000000000,  0.018901580000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.896020145000000,  0.250000000000000,  0.018901580000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 51    coordinates: [  0.396020145000000,  0.750000000000000,  0.018901580000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 52    coordinates: [  0.896020145000000,  0.750000000000000,  0.018901580000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 53    coordinates: [  0.396020145000000,  0.250000000000000,  0.352234913333333 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 54    coordinates: [  0.896020145000000,  0.250000000000000,  0.352234913333333 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 55    coordinates: [  0.396020145000000,  0.750000000000000,  0.352234913333333 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 56    coordinates: [  0.896020145000000,  0.750000000000000,  0.352234913333333 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 57    coordinates: [  0.396020145000000,  0.250000000000000,  0.685568246666667 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 58    coordinates: [  0.896020145000000,  0.250000000000000,  0.685568246666667 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 59    coordinates: [  0.396020145000000,  0.750000000000000,  0.685568246666667 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 60    coordinates: [  0.896020145000000,  0.750000000000000,  0.685568246666667 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 61    coordinates: [  0.000000000000000,  0.402470570000000,  0.166666666666667 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 62    coordinates: [  0.500000000000000,  0.402470570000000,  0.166666666666667 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 63    coordinates: [  0.000000000000000,  0.902470570000000,  0.166666666666667 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 64    coordinates: [  0.500000000000000,  0.902470570000000,  0.166666666666667 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 65    coordinates: [  0.000000000000000,  0.402470570000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 61  - 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symbol: F  # 74    coordinates: [  0.500000000000000,  0.097529430000000,  0.166666666666667 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 75    coordinates: [  0.000000000000000,  0.597529430000000,  0.166666666666667 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 76    coordinates: [  0.500000000000000,  0.597529430000000,  0.166666666666667 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 77    coordinates: [  0.000000000000000,  0.097529430000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 78    coordinates: [  0.500000000000000,  0.097529430000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 79    coordinates: [  0.000000000000000,  0.597529430000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 80    coordinates: [  0.500000000000000,  0.597529430000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 81    coordinates: [  0.000000000000000,  0.097529430000000,  0.833333333333333 ]    mass: 18.998403    reduced_to: 73  - 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symbol: F  # 138    coordinates: [  0.853979855000000,  0.000000000000000,  0.647765086666667 ]    mass: 18.998403    reduced_to: 85  - symbol: F  # 139    coordinates: [  0.353979855000000,  0.500000000000000,  0.647765086666667 ]    mass: 18.998403    reduced_to: 85  - symbol: F  # 140    coordinates: [  0.853979855000000,  0.500000000000000,  0.647765086666667 ]    mass: 18.998403    reduced_to: 85  - symbol: F  # 141    coordinates: [  0.353979855000000,  0.000000000000000,  0.981098420000000 ]    mass: 18.998403    reduced_to: 85  - symbol: F  # 142    coordinates: [  0.853979855000000,  0.000000000000000,  0.981098420000000 ]    mass: 18.998403    reduced_to: 85  - symbol: F  # 143    coordinates: [  0.353979855000000,  0.500000000000000,  0.981098420000000 ]    mass: 18.998403    reduced_to: 85  - symbol: F  # 144    coordinates: [  0.853979855000000,  0.500000000000000,  0.981098420000000 ]    mass: 18.998403    reduced_to: 85born_effective_charge:- # 1 (Li)  - [  1.390377610000000,  0.000000000000000, -0.004366150000000 ]  - [  0.000000000000000,  1.452145090000000,  0.000000000000000 ]  - [  0.346539840000000, -0.000000000000000,  1.127574050000000 ]- # 2 (Ag)  - [  1.551691720000000,  0.000000000000000,  0.442207830000000 ]  - [  0.000000000000000,  2.565075580000000, -0.000000000000000 ]  - [  0.392573360000000, -0.000000000000000,  2.349122010000000 ]- # 3 (F)  - [ -0.983617820000000,  0.000000000000000, -0.238733990000000 ]  - [  0.000000000000000, -0.321799810000000,  0.000000000000000 ]  - [ -0.387664170000000,  0.000000000000000, -1.147932470000000 ]- # 4 (F)  - [ -0.487416840000000, -0.000000000000000,  0.019813150000000 ]  - [ -0.000000000000000, -1.686810520000000, -0.000000000000000 ]  - [  0.018107570000000,  0.000000000000000, -0.590415560000000 ]- # 5 (F)  - [ -0.487416840000000, -0.000000000000000,  0.019813150000000 ]  - [ -0.000000000000000, -1.686810520000000, -0.000000000000000 ]  - [  0.018107570000000,  0.000000000000000, -0.590415560000000 ]- # 6 (F)  - [ -0.983617820000000,  0.000000000000000, -0.238733990000000 ]  - 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