# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9b6933df-11a7-4fcb-a484-509e2890251c/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 KScH4(C2O5)2 / P6_222 (180) / materials id 554515](https://mdr.nims.go.jp/datasets/450094bf-65d1-4f3c-b921-ddbd56a9209c)

## 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: "P6_222"  number: 180  Hall_symbol: "P 62 2c (0 0 1)"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     8.772512450000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.386256240000000,     7.597218650000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.618783040000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.166666670000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.833333330000000 ]    mass: 39.098300  - symbol: Sc # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.166666670000000 ]    mass: 44.955912  - symbol: Sc # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912  - symbol: Sc # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.833333330000000 ]    mass: 44.955912  - symbol: H  # 7    coordinates: [  0.350165380000000,  0.249657410000000,  0.351762610000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.750342590000000,  0.649834620000000,  0.314904050000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.649834620000000,  0.899492050000000,  0.981570720000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.899492050000000,  0.649834620000000,  0.685095950000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.899492050000000,  0.249657410000000,  0.648237390000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.100507950000000,  0.750342590000000,  0.648237390000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.100507950000000,  0.350165380000000,  0.685095950000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.750342590000000,  0.100507950000000,  0.018429280000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.249657410000000,  0.350165380000000,  0.314904050000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.249657410000000,  0.899492050000000,  0.018429280000000 ]    mass: 1.007940  - symbol: H  # 17    coordinates: [  0.350165380000000,  0.100507950000000,  0.981570720000000 ]    mass: 1.007940  - symbol: H  # 18    coordinates: [  0.649834620000000,  0.750342590000000,  0.351762610000000 ]    mass: 1.007940  - symbol: C  # 19    coordinates: [  0.210168250000000,  0.789831750000000,  0.333333330000000 ]    mass: 12.010700  - symbol: C  # 20    coordinates: [  0.620926450000000,  0.310463220000000,  0.666666670000000 ]    mass: 12.010700  - symbol: C  # 21    coordinates: [  0.310463220000000,  0.620926450000000,  0.000000000000000 ]    mass: 12.010700  - symbol: C  # 22    coordinates: [  0.689536780000000,  0.310463220000000,  0.333333330000000 ]    mass: 12.010700  - symbol: C  # 23    coordinates: [  0.689536780000000,  0.379073550000000,  0.000000000000000 ]    mass: 12.010700  - symbol: C  # 24    coordinates: [  0.789831750000000,  0.579663520000000,  0.000000000000000 ]    mass: 12.010700  - symbol: C  # 25    coordinates: [  0.789831750000000,  0.210168250000000,  0.333333330000000 ]    mass: 12.010700  - symbol: C  # 26    coordinates: [  0.379073550000000,  0.689536780000000,  0.666666670000000 ]    mass: 12.010700  - symbol: C  # 27    coordinates: [  0.579663520000000,  0.789831750000000,  0.666666670000000 ]    mass: 12.010700  - symbol: C  # 28    coordinates: [  0.210168250000000,  0.420336480000000,  0.000000000000000 ]    mass: 12.010700  - symbol: C  # 29    coordinates: [  0.420336480000000,  0.210168250000000,  0.666666670000000 ]    mass: 12.010700  - symbol: C  # 30    coordinates: [  0.310463220000000,  0.689536780000000,  0.333333330000000 ]    mass: 12.010700  - symbol: O  # 31    coordinates: [  0.307053000000000,  0.550000940000000,  0.725870590000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.000000000000000,  0.232838580000000,  0.666666670000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.692947000000000,  0.242947950000000,  0.607462740000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.242947950000000,  0.550000940000000,  0.274129410000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.767161420000000,  0.666666670000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.734794820000000,  0.079873790000000,  0.399939770000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.232838580000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.550000940000000,  0.307053000000000,  0.940796070000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.654921020000000,  0.734794820000000,  0.733273100000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.767161420000000,  0.767161420000000,  0.333333330000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.654921020000000,  0.920126210000000,  0.600060230000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.449999060000000,  0.757052050000000,  0.392537260000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.079873790000000,  0.734794820000000,  0.266726900000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.345078980000000,  0.265205180000000,  0.733273100000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.734794820000000,  0.654921020000000,  0.933393570000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.079873790000000,  0.345078980000000,  0.066606430000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.920126210000000,  0.654921020000000,  0.066606430000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.265205180000000,  0.920126210000000,  0.399939770000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.920126210000000,  0.265205180000000,  0.266726900000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.232838580000000,  0.232838580000000,  0.333333330000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.242947950000000,  0.692947000000000,  0.059203930000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.550000940000000,  0.242947950000000,  0.392537260000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.307053000000000,  0.757052050000000,  0.607462740000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.265205180000000,  0.345078980000000,  0.933393570000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.449999060000000,  0.692947000000000,  0.940796070000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.767161420000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.757052050000000,  0.449999060000000,  0.274129410000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.692947000000000,  0.449999060000000,  0.725870590000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.345078980000000,  0.079873790000000,  0.600060230000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.757052050000000,  0.307053000000000,  0.059203930000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.113992428702680,     0.065813559507055,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.131627118563976,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.086067533626999 ] # c*unit_cell:  lattice:  - [     8.772512450000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.386256240000000,     7.597218650000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.618783040000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.166666670000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.833333330000000 ]    mass: 39.098300    reduced_to: 3  - symbol: Sc # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.166666670000000 ]    mass: 44.955912    reduced_to: 4  - symbol: Sc # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 5  - symbol: Sc # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.833333330000000 ]    mass: 44.955912    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.350165380000000,  0.249657410000000,  0.351762610000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.750342590000000,  0.649834620000000,  0.314904050000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.649834620000000,  0.899492050000000,  0.981570720000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.899492050000000,  0.649834620000000,  0.685095950000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.899492050000000,  0.249657410000000,  0.648237390000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.100507950000000,  0.750342590000000,  0.648237390000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.100507950000000,  0.350165380000000,  0.685095950000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.750342590000000,  0.100507950000000,  0.018429280000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.249657410000000,  0.350165380000000,  0.314904050000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.249657410000000,  0.899492050000000,  0.018429280000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.350165380000000,  0.100507950000000,  0.981570720000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.649834620000000,  0.750342590000000,  0.351762610000000 ]    mass: 1.007940    reduced_to: 18  - symbol: C  # 19    coordinates: [  0.210168250000000,  0.789831750000000,  0.333333330000000 ]    mass: 12.010700    reduced_to: 19  - symbol: C  # 20    coordinates: [  0.620926450000000,  0.310463220000000,  0.666666670000000 ]    mass: 12.010700    reduced_to: 20  - symbol: C  # 21    coordinates: [  0.310463220000000,  0.620926450000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 21  - symbol: C  # 22    coordinates: [  0.689536780000000,  0.310463220000000,  0.333333330000000 ]    mass: 12.010700    reduced_to: 22  - symbol: C  # 23    coordinates: [  0.689536780000000,  0.379073550000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 23  - symbol: C  # 24    coordinates: [  0.789831750000000,  0.579663520000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 24  - symbol: C  # 25    coordinates: [  0.789831750000000,  0.210168250000000,  0.333333330000000 ]    mass: 12.010700    reduced_to: 25  - symbol: C  # 26    coordinates: [  0.379073550000000,  0.689536780000000,  0.666666670000000 ]    mass: 12.010700    reduced_to: 26  - symbol: C  # 27    coordinates: [  0.579663520000000,  0.789831750000000,  0.666666670000000 ]    mass: 12.010700    reduced_to: 27  - symbol: C  # 28    coordinates: [  0.210168250000000,  0.420336480000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 28  - symbol: C  # 29    coordinates: [  0.420336480000000,  0.210168250000000,  0.666666670000000 ]    mass: 12.010700    reduced_to: 29  - symbol: C  # 30    coordinates: [  0.310463220000000,  0.689536780000000,  0.333333330000000 ]    mass: 12.010700    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.307053000000000,  0.550000940000000,  0.725870590000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.000000000000000,  0.232838580000000,  0.666666670000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.692947000000000,  0.242947950000000,  0.607462740000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.242947950000000,  0.550000940000000,  0.274129410000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.767161420000000,  0.666666670000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.734794820000000,  0.079873790000000,  0.399939770000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.232838580000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.550000940000000,  0.307053000000000,  0.940796070000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.654921020000000,  0.734794820000000,  0.733273100000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.767161420000000,  0.767161420000000,  0.333333330000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.654921020000000,  0.920126210000000,  0.600060230000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.449999060000000,  0.757052050000000,  0.392537260000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.079873790000000,  0.734794820000000,  0.266726900000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.345078980000000,  0.265205180000000,  0.733273100000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.734794820000000,  0.654921020000000,  0.933393570000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.079873790000000,  0.345078980000000,  0.066606430000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.920126210000000,  0.654921020000000,  0.066606430000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.265205180000000,  0.920126210000000,  0.399939770000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.920126210000000,  0.265205180000000,  0.266726900000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.232838580000000,  0.232838580000000,  0.333333330000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.242947950000000,  0.692947000000000,  0.059203930000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.550000940000000,  0.242947950000000,  0.392537260000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.307053000000000,  0.757052050000000,  0.607462740000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.265205180000000,  0.345078980000000,  0.933393570000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.449999060000000,  0.692947000000000,  0.940796070000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.767161420000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.757052050000000,  0.449999060000000,  0.274129410000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.692947000000000,  0.449999060000000,  0.725870590000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.345078980000000,  0.079873790000000,  0.600060230000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.757052050000000,  0.307053000000000,  0.059203930000000 ]    mass: 15.999400    reduced_to: 60supercell:  lattice:  - [     8.772512450000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.386256240000000,     7.597218650000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.618783040000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.166666670000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.833333330000000 ]    mass: 39.098300    reduced_to: 3  - symbol: Sc # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.166666670000000 ]    mass: 44.955912    reduced_to: 4  - symbol: Sc # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 5  - symbol: Sc # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.833333330000000 ]    mass: 44.955912    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.350165380000000,  0.249657410000000,  0.351762610000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.750342590000000,  0.649834620000000,  0.314904050000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.649834620000000,  0.899492050000000,  0.981570720000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.899492050000000,  0.649834620000000,  0.685095950000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.899492050000000,  0.249657410000000,  0.648237390000000 ]    mass: 1.007940    reduced_to: 11  - 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