# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d3508c4d-a6e6-4a02-9441-6d01e84afb6a/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 RbCa(H2N)3 / C2/c (15) / materials id 696329](https://mdr.nims.go.jp/datasets/fa96a134-c6dd-416a-8b9f-79109c397911)

## 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:  - [     3.507074245000000,    -5.825968490000000,    -0.028835785000000 ] # a  - [     3.507074245000000,     5.825968490000000,    -0.028835785000000 ] # b  - [    -2.282907690000000,     0.000000000000000,     6.184594680000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.289122420000000,  0.710877580000000,  0.250000000000000 ]    mass: 85.467800  - symbol: Rb # 2    coordinates: [  0.710877580000000,  0.289122420000000,  0.750000000000000 ]    mass: 85.467800  - symbol: Ca # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000  - symbol: Ca # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 40.078000  - symbol: H  # 5    coordinates: [  0.334544610000000,  0.901595130000000,  0.826845130000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.098404870000000,  0.665455390000000,  0.673154870000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.665455390000000,  0.098404870000000,  0.173154870000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.901595130000000,  0.334544610000000,  0.326845130000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.526501050000000,  0.798121550000000,  0.694729570000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.201878450000000,  0.473498950000000,  0.805270430000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.473498950000000,  0.201878450000000,  0.305270430000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.798121550000000,  0.526501050000000,  0.194729570000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.362242360000000,  0.346623080000000,  0.397551330000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.653376920000000,  0.637757640000000,  0.102448670000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.637757640000000,  0.653376920000000,  0.602448670000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.346623080000000,  0.362242360000000,  0.897551330000000 ]    mass: 1.007940  - symbol: N  # 17    coordinates: [  0.839015510000000,  0.160984490000000,  0.250000000000000 ]    mass: 14.006700  - symbol: N  # 18    coordinates: [  0.160984490000000,  0.839015510000000,  0.750000000000000 ]    mass: 14.006700  - symbol: N  # 19    coordinates: [  0.675352340000000,  0.823371280000000,  0.656186860000000 ]    mass: 14.006700  - symbol: N  # 20    coordinates: [  0.176628720000000,  0.324647660000000,  0.843813140000000 ]    mass: 14.006700  - symbol: N  # 21    coordinates: [  0.324647660000000,  0.176628720000000,  0.343813140000000 ]    mass: 14.006700  - symbol: N  # 22    coordinates: [  0.823371280000000,  0.675352340000000,  0.156186860000000 ]    mass: 14.006700  reciprocal_lattice: # without 2pi  - [     0.143002999933804,    -0.085822640623310,     0.052786425810196 ] # a*  - [     0.143002999933804,     0.085822640623310,     0.052786425810196 ] # b*  - [     0.001333508167894,     0.000000000000000,     0.162184318932791 ] # c*unit_cell:  lattice:  - [     7.014148490000000,     0.000000000000000,    -0.057671570000000 ] # a  - [     0.000000000000000,    11.651936980000000,     0.000000000000000 ] # b  - [    -2.282907690000000,     0.000000000000000,     6.184594680000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.500000000000000,  0.210877580000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.500000000000000,  0.789122420000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 3    coordinates: [  0.000000000000000,  0.710877580000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 4    coordinates: [  0.000000000000000,  0.289122420000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Ca # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 5  - symbol: Ca # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 6  - symbol: Ca # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 5  - symbol: Ca # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 6  - symbol: H  # 9    coordinates: [  0.618069870000000,  0.283525260000000,  0.826845130000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.381930130000000,  0.283525260000000,  0.673154870000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.381930130000000,  0.716474740000000,  0.173154870000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.618069870000000,  0.716474740000000,  0.326845130000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.662311300000000,  0.135810250000000,  0.694729570000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.337688700000000,  0.135810250000000,  0.805270430000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.337688700000000,  0.864189750000000,  0.305270430000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.662311300000000,  0.864189750000000,  0.194729570000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.354432720000000,  0.992190360000000,  0.397551330000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.645567280000000,  0.992190360000000,  0.102448670000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.645567280000000,  0.007809640000000,  0.602448670000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.354432720000000,  0.007809640000000,  0.897551330000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.118069870000000,  0.783525260000000,  0.826845130000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 22    coordinates: [  0.881930130000000,  0.783525260000000,  0.673154870000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 23    coordinates: [  0.881930130000000,  0.216474740000000,  0.173154870000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 24    coordinates: [  0.118069870000000,  0.216474740000000,  0.326845130000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 25    coordinates: [  0.162311300000000,  0.635810250000000,  0.694729570000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 26    coordinates: [  0.837688700000000,  0.635810250000000,  0.805270430000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 27    coordinates: [  0.837688700000000,  0.364189750000000,  0.305270430000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 28    coordinates: [  0.162311300000000,  0.364189750000000,  0.194729570000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 29    coordinates: [  0.854432720000000,  0.492190360000000,  0.397551330000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 30    coordinates: [  0.145567280000000,  0.492190360000000,  0.102448670000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 31    coordinates: [  0.145567280000000,  0.507809640000000,  0.602448670000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 32    coordinates: [  0.854432720000000,  0.507809640000000,  0.897551330000000 ]    mass: 1.007940    reduced_to: 20  - symbol: N  # 33    coordinates: [  0.500000000000000,  0.660984490000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 34    coordinates: [  0.500000000000000,  0.339015510000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 34  - symbol: N  # 35    coordinates: [  0.749361810000000,  0.074009470000000,  0.656186860000000 ]    mass: 14.006700    reduced_to: 35  - symbol: N  # 36    coordinates: [  0.250638190000000,  0.074009470000000,  0.843813140000000 ]    mass: 14.006700    reduced_to: 36  - symbol: N  # 37    coordinates: [  0.250638190000000,  0.925990530000000,  0.343813140000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 38    coordinates: [  0.749361810000000,  0.925990530000000,  0.156186860000000 ]    mass: 14.006700    reduced_to: 38  - symbol: N  # 39    coordinates: [  0.000000000000000,  0.160984490000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 33  - symbol: N  # 40    coordinates: [  0.000000000000000,  0.839015510000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 34  - symbol: N  # 41    coordinates: [  0.249361810000000,  0.574009470000000,  0.656186860000000 ]    mass: 14.006700    reduced_to: 35  - symbol: N  # 42    coordinates: [  0.750638190000000,  0.574009470000000,  0.843813140000000 ]    mass: 14.006700    reduced_to: 36  - symbol: N  # 43    coordinates: [  0.750638190000000,  0.425990530000000,  0.343813140000000 ]    mass: 14.006700    reduced_to: 37  - symbol: N  # 44    coordinates: [  0.249361810000000,  0.425990530000000,  0.156186860000000 ]    mass: 14.006700    reduced_to: 38supercell:  lattice:  - [     7.014148490000000,     0.000000000000000,    -0.057671570000000 ] # a  - [     0.000000000000000,    11.651936980000000,     0.000000000000000 ] # b  - [    -4.565815380000000,     0.000000000000000,    12.369189360000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.500000000000000,  0.210877580000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.500000000000000,  0.210877580000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 3    coordinates: [  0.500000000000000,  0.789122420000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 4    coordinates: [  0.500000000000000,  0.789122420000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 5    coordinates: [  0.000000000000000,  0.710877580000000,  0.125000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 6    coordinates: [  0.000000000000000,  0.710877580000000,  0.625000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 7    coordinates: [  0.000000000000000,  0.289122420000000,  0.375000000000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 8    coordinates: [  0.000000000000000,  0.289122420000000,  0.875000000000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Ca # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 9  - symbol: Ca # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 9  - symbol: Ca # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 11  - symbol: Ca # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 11  - symbol: Ca # 13    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 9  - symbol: Ca # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 9  - symbol: Ca # 15    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 40.078000    reduced_to: 11  - symbol: Ca # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 40.078000    reduced_to: 11  - symbol: H  # 17    coordinates: [  0.618069870000000,  0.283525260000000,  0.413422565000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.618069870000000,  0.283525260000000,  0.913422565000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 19    coordinates: [  0.381930130000000,  0.283525260000000,  0.336577435000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.381930130000000,  0.283525260000000,  0.836577435000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 21    coordinates: [  0.381930130000000,  0.716474740000000,  0.086577435000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.381930130000000,  0.716474740000000,  0.586577435000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 23    coordinates: [  0.618069870000000,  0.716474740000000,  0.163422565000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.618069870000000,  0.716474740000000,  0.663422565000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 25    coordinates: [  0.662311300000000,  0.135810250000000,  0.347364785000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.662311300000000,  0.135810250000000,  0.847364785000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 27    coordinates: [  0.337688700000000,  0.135810250000000,  0.402635215000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.337688700000000,  0.135810250000000,  0.902635215000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 29    coordinates: [  0.337688700000000,  0.864189750000000,  0.152635215000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 30    coordinates: [  0.337688700000000,  0.864189750000000,  0.652635215000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 31    coordinates: [  0.662311300000000,  0.864189750000000,  0.097364785000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 32    coordinates: [  0.662311300000000,  0.864189750000000,  0.597364785000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 33    coordinates: [  0.354432720000000,  0.992190360000000,  0.198775665000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 34    coordinates: [  0.354432720000000,  0.992190360000000,  0.698775665000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 35    coordinates: [  0.645567280000000,  0.992190360000000,  0.051224335000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 36    coordinates: [  0.645567280000000,  0.992190360000000,  0.551224335000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 37    coordinates: [  0.645567280000000,  0.007809640000000,  0.301224335000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 38    coordinates: [  0.645567280000000,  0.007809640000000,  0.801224335000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 39    coordinates: [  0.354432720000000,  0.007809640000000,  0.448775665000000 ]    mass: 1.007940    reduced_to: 39  - symbol: H  # 40    coordinates: [  0.354432720000000,  0.007809640000000,  0.948775665000000 ]    mass: 1.007940    reduced_to: 39  - symbol: H  # 41    coordinates: [  0.118069870000000,  0.783525260000000,  0.413422565000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 42    coordinates: [  0.118069870000000,  0.783525260000000,  0.913422565000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 43    coordinates: [  0.881930130000000,  0.783525260000000,  0.336577435000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 44    coordinates: [  0.881930130000000,  0.783525260000000,  0.836577435000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 45    coordinates: [  0.881930130000000,  0.216474740000000,  0.086577435000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 46    coordinates: [  0.881930130000000,  0.216474740000000,  0.586577435000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 47    coordinates: [  0.118069870000000,  0.216474740000000,  0.163422565000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 48    coordinates: [  0.118069870000000,  0.216474740000000,  0.663422565000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 49    coordinates: [  0.162311300000000,  0.635810250000000,  0.347364785000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 50    coordinates: [  0.162311300000000,  0.635810250000000,  0.847364785000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 51    coordinates: [  0.837688700000000,  0.635810250000000,  0.402635215000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 52    coordinates: [  0.837688700000000,  0.635810250000000,  0.902635215000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 53    coordinates: [  0.837688700000000,  0.364189750000000,  0.152635215000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 54    coordinates: [  0.837688700000000,  0.364189750000000,  0.652635215000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 55    coordinates: [  0.162311300000000,  0.364189750000000,  0.097364785000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 56    coordinates: [  0.162311300000000,  0.364189750000000,  0.597364785000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 57    coordinates: [  0.854432720000000,  0.492190360000000,  0.198775665000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 58    coordinates: [  0.854432720000000,  0.492190360000000,  0.698775665000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 59    coordinates: [  0.145567280000000,  0.492190360000000,  0.051224335000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 60    coordinates: [  0.145567280000000,  0.492190360000000,  0.551224335000000 ]    mass: 1.007940    reduced_to: 35  - 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