# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e7052193-59ab-4ad1-b2b6-969f7d28cab0/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 NaAlH2CO5 / Imma (74) / materials id 644506](https://mdr.nims.go.jp/datasets/79380390-1453-41b9-adc6-30bc2bedde63)

## 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: "Imma"  number: 74  Hall_symbol: "-I 2b 2"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -3.371058705000000,     2.796466300000000,     5.133662430000000 ] # a  - [     3.371058705000000,    -2.796466300000000,     5.133662430000000 ] # b  - [     3.371058705000000,     2.796466300000000,    -5.133662430000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Al # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: H  # 5    coordinates: [  0.781221560000000,  0.835715720000000,  0.554494160000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.218778440000000,  0.773272600000000,  0.054494160000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.218778440000000,  0.164284280000000,  0.445505840000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.781221560000000,  0.226727400000000,  0.945505840000000 ]    mass: 1.007940  - symbol: C  # 9    coordinates: [  0.002045180000000,  0.752045180000000,  0.250000000000000 ]    mass: 12.010700  - symbol: C  # 10    coordinates: [  0.997954820000000,  0.247954820000000,  0.750000000000000 ]    mass: 12.010700  - symbol: O  # 11    coordinates: [  0.125858520000000,  0.875858520000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.874141480000000,  0.124141480000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.140723440000000,  0.688411740000000,  0.452311700000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.859276560000000,  0.311588260000000,  0.547688300000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.263899960000000,  0.311588260000000,  0.952311700000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.736100040000000,  0.688411740000000,  0.047688300000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.725188660000000,  0.657599350000000,  0.432410690000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.274811340000000,  0.707222030000000,  0.932410690000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.274811340000000,  0.342400650000000,  0.567589310000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.725188660000000,  0.292777970000000,  0.067589310000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.178797076868046,     0.097396353347682 ] # a*  - [     0.148321356509868,     0.000000000000000,     0.097396353347682 ] # b*  - [     0.148321356509868,     0.178797076868046,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     6.742117410000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.592932600000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.267324860000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 4    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Al # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 6  - symbol: Al # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 6  - symbol: H  # 9    coordinates: [  0.804494160000000,  0.750000000000000,  0.031221560000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.804494160000000,  0.250000000000000,  0.968778440000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.195505840000000,  0.250000000000000,  0.968778440000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.195505840000000,  0.750000000000000,  0.031221560000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.304494160000000,  0.250000000000000,  0.531221560000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 14    coordinates: [  0.304494160000000,  0.750000000000000,  0.468778440000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 15    coordinates: [  0.695505840000000,  0.750000000000000,  0.468778440000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 16    coordinates: [  0.695505840000000,  0.250000000000000,  0.531221560000000 ]    mass: 1.007940    reduced_to: 12  - symbol: C  # 17    coordinates: [  0.500000000000000,  0.750000000000000,  0.252045180000000 ]    mass: 12.010700    reduced_to: 17  - symbol: C  # 18    coordinates: [  0.500000000000000,  0.250000000000000,  0.747954820000000 ]    mass: 12.010700    reduced_to: 18  - symbol: C  # 19    coordinates: [  0.000000000000000,  0.250000000000000,  0.752045180000000 ]    mass: 12.010700    reduced_to: 17  - symbol: C  # 20    coordinates: [  0.000000000000000,  0.750000000000000,  0.247954820000000 ]    mass: 12.010700    reduced_to: 18  - symbol: O  # 21    coordinates: [  0.500000000000000,  0.750000000000000,  0.375858520000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.500000000000000,  0.250000000000000,  0.624141480000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.500000000000000,  0.952311700000000,  0.188411740000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.500000000000000,  0.047688300000000,  0.811588260000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.500000000000000,  0.452311700000000,  0.811588260000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.500000000000000,  0.547688300000000,  0.188411740000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.682410690000000,  0.750000000000000,  0.975188660000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.682410690000000,  0.250000000000000,  0.024811340000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.317589310000000,  0.250000000000000,  0.024811340000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.317589310000000,  0.750000000000000,  0.975188660000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.250000000000000,  0.875858520000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 32    coordinates: [  0.000000000000000,  0.750000000000000,  0.124141480000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.452311700000000,  0.688411740000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.547688300000000,  0.311588260000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.952311700000000,  0.311588260000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 36    coordinates: [  0.000000000000000,  0.047688300000000,  0.688411740000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 37    coordinates: [  0.182410690000000,  0.250000000000000,  0.475188660000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 38    coordinates: [  0.182410690000000,  0.750000000000000,  0.524811340000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 39    coordinates: [  0.817589310000000,  0.750000000000000,  0.524811340000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 40    coordinates: [  0.817589310000000,  0.250000000000000,  0.475188660000000 ]    mass: 15.999400    reduced_to: 30supercell:  lattice:  - [     6.742117410000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.185865200000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.267324860000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.250000000000000,  0.375000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.250000000000000,  0.875000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 3    coordinates: [  0.250000000000000,  0.125000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.250000000000000,  0.625000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 5    coordinates: [  0.750000000000000,  0.125000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 6    coordinates: [  0.750000000000000,  0.625000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 7    coordinates: [  0.750000000000000,  0.375000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 8    coordinates: [  0.750000000000000,  0.875000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Al # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 11    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 11  - symbol: Al # 12    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 11  - symbol: Al # 13    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 14    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 11  - symbol: Al # 16    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 11  - symbol: H  # 17    coordinates: [  0.804494160000000,  0.375000000000000,  0.031221560000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.804494160000000,  0.875000000000000,  0.031221560000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 19    coordinates: [  0.804494160000000,  0.125000000000000,  0.968778440000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.804494160000000,  0.625000000000000,  0.968778440000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 21    coordinates: [  0.195505840000000,  0.125000000000000,  0.968778440000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.195505840000000,  0.625000000000000,  0.968778440000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 23    coordinates: [  0.195505840000000,  0.375000000000000,  0.031221560000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.195505840000000,  0.875000000000000,  0.031221560000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 25    coordinates: [  0.304494160000000,  0.125000000000000,  0.531221560000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 26    coordinates: [  0.304494160000000,  0.625000000000000,  0.531221560000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 27    coordinates: [  0.304494160000000,  0.375000000000000,  0.468778440000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 28    coordinates: [  0.304494160000000,  0.875000000000000,  0.468778440000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 29    coordinates: [  0.695505840000000,  0.375000000000000,  0.468778440000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 30    coordinates: [  0.695505840000000,  0.875000000000000,  0.468778440000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 31    coordinates: [  0.695505840000000,  0.125000000000000,  0.531221560000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 32    coordinates: [  0.695505840000000,  0.625000000000000,  0.531221560000000 ]    mass: 1.007940    reduced_to: 23  - symbol: C  # 33    coordinates: [  0.500000000000000,  0.375000000000000,  0.252045180000000 ]    mass: 12.010700    reduced_to: 33  - symbol: C  # 34    coordinates: [  0.500000000000000,  0.875000000000000,  0.252045180000000 ]    mass: 12.010700    reduced_to: 33  - symbol: C  # 35    coordinates: [  0.500000000000000,  0.125000000000000,  0.747954820000000 ]    mass: 12.010700    reduced_to: 35  - symbol: C  # 36    coordinates: [  0.500000000000000,  0.625000000000000,  0.747954820000000 ]    mass: 12.010700    reduced_to: 35  - symbol: C  # 37    coordinates: [  0.000000000000000,  0.125000000000000,  0.752045180000000 ]    mass: 12.010700    reduced_to: 33  - symbol: C  # 38    coordinates: [  0.000000000000000,  0.625000000000000,  0.752045180000000 ]    mass: 12.010700    reduced_to: 33  - symbol: C  # 39    coordinates: [  0.000000000000000,  0.375000000000000,  0.247954820000000 ]    mass: 12.010700    reduced_to: 35  - symbol: C  # 40    coordinates: [  0.000000000000000,  0.875000000000000,  0.247954820000000 ]    mass: 12.010700    reduced_to: 35  - symbol: O  # 41    coordinates: [  0.500000000000000,  0.375000000000000,  0.375858520000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.500000000000000,  0.875000000000000,  0.375858520000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.500000000000000,  0.125000000000000,  0.624141480000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.500000000000000,  0.625000000000000,  0.624141480000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.500000000000000,  0.476155850000000,  0.188411740000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.500000000000000,  0.976155850000000,  0.188411740000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.500000000000000,  0.023844150000000,  0.811588260000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.500000000000000,  0.523844150000000,  0.811588260000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.500000000000000,  0.226155850000000,  0.811588260000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.500000000000000,  0.726155850000000,  0.811588260000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.500000000000000,  0.273844150000000,  0.188411740000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.500000000000000,  0.773844150000000,  0.188411740000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.682410690000000,  0.375000000000000,  0.975188660000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.682410690000000,  0.875000000000000,  0.975188660000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.682410690000000,  0.125000000000000,  0.024811340000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.682410690000000,  0.625000000000000,  0.024811340000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.317589310000000,  0.125000000000000,  0.024811340000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.317589310000000,  0.625000000000000,  0.024811340000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.317589310000000,  0.375000000000000,  0.975188660000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.317589310000000,  0.875000000000000,  0.975188660000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 61    coordinates: [  0.000000000000000,  0.125000000000000,  0.875858520000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 62    coordinates: [  0.000000000000000,  0.625000000000000,  0.875858520000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 63    coordinates: [  0.000000000000000,  0.375000000000000,  0.124141480000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 64    coordinates: [  0.000000000000000,  0.875000000000000,  0.124141480000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 65    coordinates: [  0.000000000000000,  0.226155850000000,  0.688411740000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 66    coordinates: [  0.000000000000000,  0.726155850000000,  0.688411740000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 67    coordinates: [  0.000000000000000,  0.273844150000000,  0.311588260000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 68    coordinates: [  0.000000000000000,  0.773844150000000,  0.311588260000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 69    coordinates: [  0.000000000000000,  0.476155850000000,  0.311588260000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 70    coordinates: [  0.000000000000000,  0.976155850000000,  0.311588260000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 71    coordinates: [  0.000000000000000,  0.023844150000000,  0.688411740000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 72    coordinates: [  0.000000000000000,  0.523844150000000,  0.688411740000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 73    coordinates: [  0.182410690000000,  0.125000000000000,  0.475188660000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 74    coordinates: [  0.182410690000000,  0.625000000000000,  0.475188660000000 ]    mass: 15.999400    reduced_to: 53  - 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