# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/09b30270-51a1-4764-b127-da7fc879ae31/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 KAlH2CO5 / Cmcm (63) / materials id 644285](https://mdr.nims.go.jp/datasets/fddcc3ed-fa96-4635-83c3-41f0eb6053ef)

## 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:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.181788265000000,    -5.876567575000000,     0.000000000000000 ] # a  - [     3.181788265000000,     5.876567575000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.669825510000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.345858620000000,  0.654141380000000,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.654141380000000,  0.345858620000000,  0.750000000000000 ]    mass: 39.098300  - symbol: Al # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: H  # 5    coordinates: [  0.209684810000000,  0.372210550000000,  0.750000000000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.372210550000000,  0.209684810000000,  0.250000000000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.790315190000000,  0.627789450000000,  0.250000000000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.627789450000000,  0.790315190000000,  0.750000000000000 ]    mass: 1.007940  - symbol: C  # 9    coordinates: [  0.216192410000000,  0.783807590000000,  0.750000000000000 ]    mass: 12.010700  - symbol: C  # 10    coordinates: [  0.783807590000000,  0.216192410000000,  0.250000000000000 ]    mass: 12.010700  - symbol: O  # 11    coordinates: [  0.789520660000000,  0.817055920000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.817055920000000,  0.789520660000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.210479340000000,  0.182944080000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.182944080000000,  0.210479340000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.161875710000000,  0.838124290000000,  0.550483070000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.838124290000000,  0.161875710000000,  0.449516930000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.161875710000000,  0.838124290000000,  0.949516930000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.838124290000000,  0.161875710000000,  0.050483070000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.325563170000000,  0.674436830000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.674436830000000,  0.325563170000000,  0.250000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.157144334681239,    -0.085083680842384,     0.000000000000000 ] # a*  - [     0.157144334681239,     0.085083680842384,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.176372270757941 ] # c*unit_cell:  lattice:  - [     6.363576530000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.753135150000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.669825510000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.500000000000000,  0.154141380000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.000000000000000,  0.345858620000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.654141380000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.500000000000000,  0.845858620000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: Al # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 6  - symbol: Al # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 6  - symbol: H  # 9    coordinates: [  0.290947680000000,  0.081262870000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.790947680000000,  0.418737130000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.209052320000000,  0.418737130000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.709052320000000,  0.081262870000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.790947680000000,  0.581262870000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 14    coordinates: [  0.290947680000000,  0.918737130000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 15    coordinates: [  0.709052320000000,  0.918737130000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 16    coordinates: [  0.209052320000000,  0.581262870000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 12  - symbol: C  # 17    coordinates: [  0.500000000000000,  0.283807590000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 17  - symbol: C  # 18    coordinates: [  0.000000000000000,  0.216192410000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 18  - symbol: C  # 19    coordinates: [  0.000000000000000,  0.783807590000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 17  - symbol: C  # 20    coordinates: [  0.500000000000000,  0.716192410000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 18  - symbol: O  # 21    coordinates: [  0.803288290000000,  0.013767630000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.303288290000000,  0.486232370000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.696711710000000,  0.486232370000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.196711710000000,  0.013767630000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.500000000000000,  0.338124290000000,  0.550483070000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.000000000000000,  0.161875710000000,  0.449516930000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.500000000000000,  0.338124290000000,  0.949516930000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.000000000000000,  0.161875710000000,  0.050483070000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.500000000000000,  0.174436830000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.000000000000000,  0.325563170000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.303288290000000,  0.513767630000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 32    coordinates: [  0.803288290000000,  0.986232370000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 33    coordinates: [  0.196711710000000,  0.986232370000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 34    coordinates: [  0.696711710000000,  0.513767630000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.838124290000000,  0.550483070000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 36    coordinates: [  0.500000000000000,  0.661875710000000,  0.449516930000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 37    coordinates: [  0.000000000000000,  0.838124290000000,  0.949516930000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 38    coordinates: [  0.500000000000000,  0.661875710000000,  0.050483070000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 39    coordinates: [  0.000000000000000,  0.674436830000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 40    coordinates: [  0.500000000000000,  0.825563170000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 30supercell:  lattice:  - [     6.363576530000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.753135150000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.339651020000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.500000000000000,  0.154141380000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.154141380000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.345858620000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.000000000000000,  0.345858620000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 5    coordinates: [  0.000000000000000,  0.654141380000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.000000000000000,  0.654141380000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 7    coordinates: [  0.500000000000000,  0.845858620000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 8    coordinates: [  0.500000000000000,  0.845858620000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: Al # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 11  - symbol: Al # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 11  - symbol: Al # 13    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 15    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 11  - symbol: Al # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 11  - symbol: H  # 17    coordinates: [  0.290947680000000,  0.081262870000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.290947680000000,  0.081262870000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 19    coordinates: [  0.790947680000000,  0.418737130000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.790947680000000,  0.418737130000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 21    coordinates: [  0.209052320000000,  0.418737130000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.209052320000000,  0.418737130000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 23    coordinates: [  0.709052320000000,  0.081262870000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.709052320000000,  0.081262870000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 25    coordinates: [  0.790947680000000,  0.581262870000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 26    coordinates: [  0.790947680000000,  0.581262870000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 27    coordinates: [  0.290947680000000,  0.918737130000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 28    coordinates: [  0.290947680000000,  0.918737130000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 29    coordinates: [  0.709052320000000,  0.918737130000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 30    coordinates: [  0.709052320000000,  0.918737130000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 31    coordinates: [  0.209052320000000,  0.581262870000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 32    coordinates: [  0.209052320000000,  0.581262870000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 23  - symbol: C  # 33    coordinates: [  0.500000000000000,  0.283807590000000,  0.375000000000000 ]    mass: 12.010700    reduced_to: 33  - symbol: C  # 34    coordinates: [  0.500000000000000,  0.283807590000000,  0.875000000000000 ]    mass: 12.010700    reduced_to: 33  - symbol: C  # 35    coordinates: [  0.000000000000000,  0.216192410000000,  0.125000000000000 ]    mass: 12.010700    reduced_to: 35  - symbol: C  # 36    coordinates: [  0.000000000000000,  0.216192410000000,  0.625000000000000 ]    mass: 12.010700    reduced_to: 35  - symbol: C  # 37    coordinates: [  0.000000000000000,  0.783807590000000,  0.375000000000000 ]    mass: 12.010700    reduced_to: 33  - symbol: C  # 38    coordinates: [  0.000000000000000,  0.783807590000000,  0.875000000000000 ]    mass: 12.010700    reduced_to: 33  - symbol: C  # 39    coordinates: [  0.500000000000000,  0.716192410000000,  0.125000000000000 ]    mass: 12.010700    reduced_to: 35  - symbol: C  # 40    coordinates: [  0.500000000000000,  0.716192410000000,  0.625000000000000 ]    mass: 12.010700    reduced_to: 35  - symbol: O  # 41    coordinates: [  0.803288290000000,  0.013767630000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.803288290000000,  0.013767630000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.303288290000000,  0.486232370000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.303288290000000,  0.486232370000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.696711710000000,  0.486232370000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.696711710000000,  0.486232370000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.196711710000000,  0.013767630000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.196711710000000,  0.013767630000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.500000000000000,  0.338124290000000,  0.275241535000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.500000000000000,  0.338124290000000,  0.775241535000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.000000000000000,  0.161875710000000,  0.224758465000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.000000000000000,  0.161875710000000,  0.724758465000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.500000000000000,  0.338124290000000,  0.474758465000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.500000000000000,  0.338124290000000,  0.974758465000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.000000000000000,  0.161875710000000,  0.025241535000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.000000000000000,  0.161875710000000,  0.525241535000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.500000000000000,  0.174436830000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.500000000000000,  0.174436830000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.000000000000000,  0.325563170000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.000000000000000,  0.325563170000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 61    coordinates: [  0.303288290000000,  0.513767630000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 62    coordinates: [  0.303288290000000,  0.513767630000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 63    coordinates: [  0.803288290000000,  0.986232370000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 64    coordinates: [  0.803288290000000,  0.986232370000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 65    coordinates: [  0.196711710000000,  0.986232370000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 66    coordinates: [  0.196711710000000,  0.986232370000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 67    coordinates: [  0.696711710000000,  0.513767630000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 68    coordinates: [  0.696711710000000,  0.513767630000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 69    coordinates: [  0.000000000000000,  0.838124290000000,  0.275241535000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 70    coordinates: [  0.000000000000000,  0.838124290000000,  0.775241535000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 71    coordinates: [  0.500000000000000,  0.661875710000000,  0.224758465000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 72    coordinates: [  0.500000000000000,  0.661875710000000,  0.724758465000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 73    coordinates: [  0.000000000000000,  0.838124290000000,  0.474758465000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 74    coordinates: [  0.000000000000000,  0.838124290000000,  0.974758465000000 ]    mass: 15.999400    reduced_to: 53  - 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