# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7b37d66d-735e-4015-97f7-3a7ead5f368f/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 KYP2O7 / Cmcm (63) / materials id 561141](https://mdr.nims.go.jp/datasets/8f61dcd2-374b-47ff-bb59-e8f0fbc73f4c)

## 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: "Cmcm"  number: 63  Hall_symbol: "-C 2c 2"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,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     2.866859320000000,    -4.623487550000000,     0.000000000000000 ] # a  - [     2.866859320000000,     4.623487550000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.233299020000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.805032360000000,  0.194967640000000,  0.750000000000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.194967640000000,  0.805032360000000,  0.250000000000000 ]    mass: 39.098300  - symbol: Y  # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 88.905850  - symbol: Y  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 88.905850  - symbol: P  # 5    coordinates: [  0.143867110000000,  0.856132890000000,  0.628762730000000 ]    mass: 30.973762  - symbol: P  # 6    coordinates: [  0.856132890000000,  0.143867110000000,  0.371237270000000 ]    mass: 30.973762  - symbol: P  # 7    coordinates: [  0.143867110000000,  0.856132890000000,  0.871237270000000 ]    mass: 30.973762  - symbol: P  # 8    coordinates: [  0.856132890000000,  0.143867110000000,  0.128762730000000 ]    mass: 30.973762  - symbol: O  # 9    coordinates: [  0.726185590000000,  0.831243150000000,  0.376931240000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.727289810000000,  0.272710190000000,  0.447473200000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.273814410000000,  0.168756850000000,  0.623068760000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.273814410000000,  0.168756850000000,  0.876931240000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.272710190000000,  0.727289810000000,  0.552526800000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.168756850000000,  0.273814410000000,  0.123068760000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.272710190000000,  0.727289810000000,  0.947473200000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.727289810000000,  0.272710190000000,  0.052526800000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.168756850000000,  0.273814410000000,  0.376931240000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.780750000000000,  0.219250000000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.831243150000000,  0.726185590000000,  0.623068760000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.831243150000000,  0.726185590000000,  0.876931240000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.219250000000000,  0.780750000000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.726185590000000,  0.831243150000000,  0.123068760000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.174406883697384,    -0.108143472777384,     0.000000000000000 ] # a*  - [     0.174406883697384,     0.108143472777384,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.081744098494210 ] # c*unit_cell:  lattice:  - [     5.733718640000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.246975100000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.233299020000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.194967640000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.000000000000000,  0.805032360000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.500000000000000,  0.694967640000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.500000000000000,  0.305032360000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: Y  # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 6  - symbol: Y  # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 6  - symbol: P  # 9    coordinates: [  0.000000000000000,  0.856132890000000,  0.628762730000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.000000000000000,  0.143867110000000,  0.371237270000000 ]    mass: 30.973762    reduced_to: 10  - symbol: P  # 11    coordinates: [  0.000000000000000,  0.856132890000000,  0.871237270000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.000000000000000,  0.143867110000000,  0.128762730000000 ]    mass: 30.973762    reduced_to: 12  - symbol: P  # 13    coordinates: [  0.500000000000000,  0.356132890000000,  0.628762730000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 14    coordinates: [  0.500000000000000,  0.643867110000000,  0.371237270000000 ]    mass: 30.973762    reduced_to: 10  - symbol: P  # 15    coordinates: [  0.500000000000000,  0.356132890000000,  0.871237270000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 16    coordinates: [  0.500000000000000,  0.643867110000000,  0.128762730000000 ]    mass: 30.973762    reduced_to: 12  - symbol: O  # 17    coordinates: [  0.778714370000000,  0.052528780000000,  0.376931240000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.272710190000000,  0.447473200000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.221285630000000,  0.947471220000000,  0.623068760000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.221285630000000,  0.947471220000000,  0.876931240000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.000000000000000,  0.727289810000000,  0.552526800000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.221285630000000,  0.052528780000000,  0.123068760000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.727289810000000,  0.947473200000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.272710190000000,  0.052526800000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.221285630000000,  0.052528780000000,  0.376931240000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.000000000000000,  0.219250000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.778714370000000,  0.947471220000000,  0.623068760000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.778714370000000,  0.947471220000000,  0.876931240000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.000000000000000,  0.780750000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.778714370000000,  0.052528780000000,  0.123068760000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.278714370000000,  0.552528780000000,  0.376931240000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 32    coordinates: [  0.500000000000000,  0.772710190000000,  0.447473200000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 33    coordinates: [  0.721285630000000,  0.447471220000000,  0.623068760000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 34    coordinates: [  0.721285630000000,  0.447471220000000,  0.876931240000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 35    coordinates: [  0.500000000000000,  0.227289810000000,  0.552526800000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 36    coordinates: [  0.721285630000000,  0.552528780000000,  0.123068760000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 37    coordinates: [  0.500000000000000,  0.227289810000000,  0.947473200000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 38    coordinates: [  0.500000000000000,  0.772710190000000,  0.052526800000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 39    coordinates: [  0.721285630000000,  0.552528780000000,  0.376931240000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 40    coordinates: [  0.500000000000000,  0.719250000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 41    coordinates: [  0.278714370000000,  0.447471220000000,  0.623068760000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 42    coordinates: [  0.278714370000000,  0.447471220000000,  0.876931240000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 43    coordinates: [  0.500000000000000,  0.280750000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 44    coordinates: [  0.278714370000000,  0.552528780000000,  0.123068760000000 ]    mass: 15.999400    reduced_to: 30supercell:  lattice:  - [    11.467437280000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.246975100000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.233299020000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.194967640000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.194967640000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.805032360000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.500000000000000,  0.805032360000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 5    coordinates: [  0.250000000000000,  0.694967640000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.750000000000000,  0.694967640000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 7    coordinates: [  0.250000000000000,  0.305032360000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 8    coordinates: [  0.750000000000000,  0.305032360000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: Y  # 9    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 9  - symbol: Y  # 10    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 9  - symbol: Y  # 11    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 11  - symbol: Y  # 12    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 11  - symbol: Y  # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 9  - symbol: Y  # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 9  - symbol: Y  # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 11  - symbol: Y  # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 11  - symbol: P  # 17    coordinates: [  0.000000000000000,  0.856132890000000,  0.628762730000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 18    coordinates: [  0.500000000000000,  0.856132890000000,  0.628762730000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 19    coordinates: [  0.000000000000000,  0.143867110000000,  0.371237270000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 20    coordinates: [  0.500000000000000,  0.143867110000000,  0.371237270000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 21    coordinates: [  0.000000000000000,  0.856132890000000,  0.871237270000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 22    coordinates: [  0.500000000000000,  0.856132890000000,  0.871237270000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 23    coordinates: [  0.000000000000000,  0.143867110000000,  0.128762730000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 24    coordinates: [  0.500000000000000,  0.143867110000000,  0.128762730000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 25    coordinates: [  0.250000000000000,  0.356132890000000,  0.628762730000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 26    coordinates: [  0.750000000000000,  0.356132890000000,  0.628762730000000 ]    mass: 30.973762    reduced_to: 17  - symbol: P  # 27    coordinates: [  0.250000000000000,  0.643867110000000,  0.371237270000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 28    coordinates: [  0.750000000000000,  0.643867110000000,  0.371237270000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 29    coordinates: [  0.250000000000000,  0.356132890000000,  0.871237270000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 30    coordinates: [  0.750000000000000,  0.356132890000000,  0.871237270000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 31    coordinates: [  0.250000000000000,  0.643867110000000,  0.128762730000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 32    coordinates: [  0.750000000000000,  0.643867110000000,  0.128762730000000 ]    mass: 30.973762    reduced_to: 23  - symbol: O  # 33    coordinates: [  0.389357185000000,  0.052528780000000,  0.376931240000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.889357185000000,  0.052528780000000,  0.376931240000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.272710190000000,  0.447473200000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.500000000000000,  0.272710190000000,  0.447473200000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.110642815000000,  0.947471220000000,  0.623068760000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.610642815000000,  0.947471220000000,  0.623068760000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.110642815000000,  0.947471220000000,  0.876931240000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.610642815000000,  0.947471220000000,  0.876931240000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.000000000000000,  0.727289810000000,  0.552526800000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.500000000000000,  0.727289810000000,  0.552526800000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.110642815000000,  0.052528780000000,  0.123068760000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.610642815000000,  0.052528780000000,  0.123068760000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.000000000000000,  0.727289810000000,  0.947473200000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.500000000000000,  0.727289810000000,  0.947473200000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.000000000000000,  0.272710190000000,  0.052526800000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.500000000000000,  0.272710190000000,  0.052526800000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.110642815000000,  0.052528780000000,  0.376931240000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.610642815000000,  0.052528780000000,  0.376931240000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.000000000000000,  0.219250000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.500000000000000,  0.219250000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.389357185000000,  0.947471220000000,  0.623068760000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.889357185000000,  0.947471220000000,  0.623068760000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.389357185000000,  0.947471220000000,  0.876931240000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.889357185000000,  0.947471220000000,  0.876931240000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.000000000000000,  0.780750000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.500000000000000,  0.780750000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.389357185000000,  0.052528780000000,  0.123068760000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.889357185000000,  0.052528780000000,  0.123068760000000 ]    mass: 15.999400    reduced_to: 59  - 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