# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/759d11bf-427c-4875-bd3e-b93571c5a800/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 K2P2O5F2 / C2/c (15) / materials id 558480](https://mdr.nims.go.jp/datasets/1f1be600-b343-4ff1-8007-14bbf452ac29)

## 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: "C2/c"  number: 15  Hall_symbol: "-C 2yc"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     6.421590940000000,    -3.833113795000000,     0.049349825000000 ] # a  - [     6.421590940000000,     3.833113795000000,     0.049349825000000 ] # b  - [    -0.033417600000000,     0.000000000000000,     7.284343560000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.500634870000000,  0.779420170000000,  0.859802260000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.499365130000000,  0.220579830000000,  0.140197740000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.779420170000000,  0.500634870000000,  0.359802260000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.220579830000000,  0.499365130000000,  0.640197740000000 ]    mass: 39.098300  - symbol: P  # 5    coordinates: [  0.892597640000000,  0.300228280000000,  0.854639280000000 ]    mass: 30.973762  - symbol: P  # 6    coordinates: [  0.300228280000000,  0.892597640000000,  0.354639280000000 ]    mass: 30.973762  - symbol: P  # 7    coordinates: [  0.107402360000000,  0.699771720000000,  0.145360720000000 ]    mass: 30.973762  - symbol: P  # 8    coordinates: [  0.699771720000000,  0.107402360000000,  0.645360720000000 ]    mass: 30.973762  - symbol: O  # 9    coordinates: [  0.755448910000000,  0.364599250000000,  0.017768690000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.244551090000000,  0.635400750000000,  0.982231310000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.112510870000000,  0.887489130000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.635400750000000,  0.244551090000000,  0.482231310000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.364599250000000,  0.755448910000000,  0.517768690000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.542905210000000,  0.118364190000000,  0.778805400000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.457094790000000,  0.881635810000000,  0.221194600000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.881635810000000,  0.457094790000000,  0.721194600000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.118364190000000,  0.542905210000000,  0.278805400000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.887489130000000,  0.112510870000000,  0.750000000000000 ]    mass: 15.999400  - symbol: F  # 19    coordinates: [  0.121107570000000,  0.176767690000000,  0.923091110000000 ]    mass: 18.998403  - symbol: F  # 20    coordinates: [  0.878892430000000,  0.823232310000000,  0.076908890000000 ]    mass: 18.998403  - symbol: F  # 21    coordinates: [  0.176767690000000,  0.121107570000000,  0.423091110000000 ]    mass: 18.998403  - symbol: F  # 22    coordinates: [  0.823232310000000,  0.878892430000000,  0.576908890000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.077859579893051,    -0.130442253149962,     0.000357188026018 ] # a*  - [     0.077859579893051,     0.130442253149962,     0.000357188026018 ] # b*  - [    -0.001054963047980,     0.000000000000000,     0.137275890055198 ] # c*unit_cell:  lattice:  - [    12.843181879999999,     0.000000000000000,     0.098699650000000 ] # a  - [     0.000000000000000,     7.666227590000000,     0.000000000000000 ] # b  - [    -0.033417600000000,     0.000000000000000,     7.284343560000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.640027520000000,  0.139392650000000,  0.859802260000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.359972480000000,  0.860607350000000,  0.140197740000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.640027520000000,  0.860607350000000,  0.359802260000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.359972480000000,  0.139392650000000,  0.640197740000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.140027520000000,  0.639392650000000,  0.859802260000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.859972480000000,  0.360607350000000,  0.140197740000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 7    coordinates: [  0.140027520000000,  0.360607350000000,  0.359802260000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 8    coordinates: [  0.859972480000000,  0.639392650000000,  0.640197740000000 ]    mass: 39.098300    reduced_to: 4  - symbol: P  # 9    coordinates: [  0.596412960000000,  0.703815320000000,  0.854639280000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.596412960000000,  0.296184680000000,  0.354639280000000 ]    mass: 30.973762    reduced_to: 10  - symbol: P  # 11    coordinates: [  0.403587040000000,  0.296184680000000,  0.145360720000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.403587040000000,  0.703815320000000,  0.645360720000000 ]    mass: 30.973762    reduced_to: 12  - symbol: P  # 13    coordinates: [  0.096412960000000,  0.203815320000000,  0.854639280000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 14    coordinates: [  0.096412960000000,  0.796184680000000,  0.354639280000000 ]    mass: 30.973762    reduced_to: 10  - symbol: P  # 15    coordinates: [  0.903587040000000,  0.796184680000000,  0.145360720000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 16    coordinates: [  0.903587040000000,  0.203815320000000,  0.645360720000000 ]    mass: 30.973762    reduced_to: 12  - symbol: O  # 17    coordinates: [  0.560024080000000,  0.804575170000000,  0.017768690000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.439975920000000,  0.195424830000000,  0.982231310000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.500000000000000,  0.387489130000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.439975920000000,  0.804575170000000,  0.482231310000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.560024080000000,  0.195424830000000,  0.517768690000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.330634700000000,  0.787729490000000,  0.778805400000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.669365300000000,  0.212270510000000,  0.221194600000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.669365300000000,  0.787729490000000,  0.721194600000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.330634700000000,  0.212270510000000,  0.278805400000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.500000000000000,  0.612510870000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.060024080000000,  0.304575170000000,  0.017768690000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 28    coordinates: [  0.939975920000000,  0.695424830000000,  0.982231310000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 29    coordinates: [  0.000000000000000,  0.887489130000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 30    coordinates: [  0.939975920000000,  0.304575170000000,  0.482231310000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 31    coordinates: [  0.060024080000000,  0.695424830000000,  0.517768690000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 32    coordinates: [  0.830634700000000,  0.287729490000000,  0.778805400000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 33    coordinates: [  0.169365300000000,  0.712270510000000,  0.221194600000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 34    coordinates: [  0.169365300000000,  0.287729490000000,  0.721194600000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 35    coordinates: [  0.830634700000000,  0.712270510000000,  0.278805400000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 36    coordinates: [  0.000000000000000,  0.112510870000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 26  - symbol: F  # 37    coordinates: [  0.148937630000000,  0.027830060000000,  0.923091110000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.851062370000000,  0.972169940000000,  0.076908890000000 ]    mass: 18.998403    reduced_to: 38  - symbol: F  # 39    coordinates: [  0.148937630000000,  0.972169940000000,  0.423091110000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 40    coordinates: [  0.851062370000000,  0.027830060000000,  0.576908890000000 ]    mass: 18.998403    reduced_to: 40  - symbol: F  # 41    coordinates: [  0.648937630000000,  0.527830060000000,  0.923091110000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 42    coordinates: [  0.351062370000000,  0.472169940000000,  0.076908890000000 ]    mass: 18.998403    reduced_to: 38  - symbol: F  # 43    coordinates: [  0.648937630000000,  0.472169940000000,  0.423091110000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 44    coordinates: [  0.351062370000000,  0.527830060000000,  0.576908890000000 ]    mass: 18.998403    reduced_to: 40supercell:  lattice:  - [    12.843181879999999,     0.000000000000000,     0.098699650000000 ] # a  - [     0.000000000000000,     7.666227590000000,     0.000000000000000 ] # b  - [    -0.066835200000000,     0.000000000000000,    14.568687120000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.640027520000000,  0.139392650000000,  0.429901130000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.640027520000000,  0.139392650000000,  0.929901130000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.359972480000000,  0.860607350000000,  0.070098870000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.359972480000000,  0.860607350000000,  0.570098870000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 5    coordinates: [  0.640027520000000,  0.860607350000000,  0.179901130000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.640027520000000,  0.860607350000000,  0.679901130000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 7    coordinates: [  0.359972480000000,  0.139392650000000,  0.320098870000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.359972480000000,  0.139392650000000,  0.820098870000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 9    coordinates: [  0.140027520000000,  0.639392650000000,  0.429901130000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 10    coordinates: [  0.140027520000000,  0.639392650000000,  0.929901130000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 11    coordinates: [  0.859972480000000,  0.360607350000000,  0.070098870000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 12    coordinates: [  0.859972480000000,  0.360607350000000,  0.570098870000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 13    coordinates: [  0.140027520000000,  0.360607350000000,  0.179901130000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 14    coordinates: [  0.140027520000000,  0.360607350000000,  0.679901130000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 15    coordinates: [  0.859972480000000,  0.639392650000000,  0.320098870000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 16    coordinates: [  0.859972480000000,  0.639392650000000,  0.820098870000000 ]    mass: 39.098300    reduced_to: 7  - symbol: P  # 17    coordinates: [  0.596412960000000,  0.703815320000000,  0.427319640000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.596412960000000,  0.703815320000000,  0.927319640000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 19    coordinates: [  0.596412960000000,  0.296184680000000,  0.177319640000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 20    coordinates: [  0.596412960000000,  0.296184680000000,  0.677319640000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 21    coordinates: [  0.403587040000000,  0.296184680000000,  0.072680360000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 22    coordinates: [  0.403587040000000,  0.296184680000000,  0.572680360000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 23    coordinates: [  0.403587040000000,  0.703815320000000,  0.322680360000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 24    coordinates: [  0.403587040000000,  0.703815320000000,  0.822680360000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 25    coordinates: [  0.096412960000000,  0.203815320000000,  0.427319640000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 26    coordinates: [  0.096412960000000,  0.203815320000000,  0.927319640000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 27    coordinates: [  0.096412960000000,  0.796184680000000,  0.177319640000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 28    coordinates: [  0.096412960000000,  0.796184680000000,  0.677319640000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 29    coordinates: [  0.903587040000000,  0.796184680000000,  0.072680360000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 30    coordinates: [  0.903587040000000,  0.796184680000000,  0.572680360000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 31    coordinates: [  0.903587040000000,  0.203815320000000,  0.322680360000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 32    coordinates: [  0.903587040000000,  0.203815320000000,  0.822680360000000 ]    mass: 30.973762    reduced_to: 23  - symbol: O  # 33    coordinates: [  0.560024080000000,  0.804575170000000,  0.008884345000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.560024080000000,  0.804575170000000,  0.508884345000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.439975920000000,  0.195424830000000,  0.491115655000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.439975920000000,  0.195424830000000,  0.991115655000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.500000000000000,  0.387489130000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.500000000000000,  0.387489130000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.439975920000000,  0.804575170000000,  0.241115655000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.439975920000000,  0.804575170000000,  0.741115655000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.560024080000000,  0.195424830000000,  0.258884345000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.560024080000000,  0.195424830000000,  0.758884345000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.330634700000000,  0.787729490000000,  0.389402700000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.330634700000000,  0.787729490000000,  0.889402700000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.669365300000000,  0.212270510000000,  0.110597300000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.669365300000000,  0.212270510000000,  0.610597300000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.669365300000000,  0.787729490000000,  0.360597300000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.669365300000000,  0.787729490000000,  0.860597300000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.330634700000000,  0.212270510000000,  0.139402700000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.330634700000000,  0.212270510000000,  0.639402700000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.500000000000000,  0.612510870000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.500000000000000,  0.612510870000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.060024080000000,  0.304575170000000,  0.008884345000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 54    coordinates: [  0.060024080000000,  0.304575170000000,  0.508884345000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 55    coordinates: [  0.939975920000000,  0.695424830000000,  0.491115655000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 56    coordinates: [  0.939975920000000,  0.695424830000000,  0.991115655000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 57    coordinates: [  0.000000000000000,  0.887489130000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 58    coordinates: [  0.000000000000000,  0.887489130000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 59    coordinates: [  0.939975920000000,  0.304575170000000,  0.241115655000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 60    coordinates: [  0.939975920000000,  0.304575170000000,  0.741115655000000 ]    mass: 15.999400    reduced_to: 39  - 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