# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cb65ca3b-490c-4549-bebc-c6b7b2ff6841/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 Rb5SiHO5 / C2/m (12) / materials id 861513](https://mdr.nims.go.jp/datasets/41a53218-0501-44cc-95db-7fc3492086c3)

## 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/m"  number: 12  Hall_symbol: "-C 2y"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:  - [     3.705546445000000,    -5.409703205000000,    -0.005186425000000 ] # a  - [     3.705546445000000,     5.409703205000000,    -0.005186425000000 ] # b  - [    -3.370927650000000,     0.000000000000000,    11.480469310000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.270544080000000,  0.270544080000000,  0.531578650000000 ]    mass: 85.467800  - symbol: Rb # 2    coordinates: [  0.609207350000000,  0.089711070000000,  0.697512960000000 ]    mass: 85.467800  - symbol: Rb # 3    coordinates: [  0.089711070000000,  0.609207350000000,  0.697512960000000 ]    mass: 85.467800  - symbol: Rb # 4    coordinates: [  0.788117570000000,  0.788117570000000,  0.897319020000000 ]    mass: 85.467800  - symbol: Rb # 5    coordinates: [  0.691933960000000,  0.308066040000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Rb # 6    coordinates: [  0.308066040000000,  0.691933960000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Rb # 7    coordinates: [  0.211882430000000,  0.211882430000000,  0.102680980000000 ]    mass: 85.467800  - symbol: Rb # 8    coordinates: [  0.910288930000000,  0.390792650000000,  0.302487040000000 ]    mass: 85.467800  - symbol: Rb # 9    coordinates: [  0.390792650000000,  0.910288930000000,  0.302487040000000 ]    mass: 85.467800  - symbol: Rb # 10    coordinates: [  0.729455920000000,  0.729455920000000,  0.468421350000000 ]    mass: 85.467800  - symbol: Si # 11    coordinates: [  0.170266450000000,  0.170266450000000,  0.804129640000000 ]    mass: 28.085500  - symbol: Si # 12    coordinates: [  0.829733550000000,  0.829733550000000,  0.195870360000000 ]    mass: 28.085500  - symbol: H  # 13    coordinates: [  0.788240220000000,  0.211759780000000,  0.500000000000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.211759780000000,  0.788240220000000,  0.500000000000000 ]    mass: 1.007940  - symbol: O  # 15    coordinates: [  0.697912730000000,  0.302087270000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.302087270000000,  0.697912730000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.020776210000000,  0.020776210000000,  0.671061800000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.392082760000000,  0.392082760000000,  0.798450260000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.254425880000000,  0.004496180000000,  0.875300950000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.004496180000000,  0.254425880000000,  0.875300950000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.995503820000000,  0.745574120000000,  0.124699050000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.745574120000000,  0.995503820000000,  0.124699050000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.607917240000000,  0.607917240000000,  0.201549740000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.979223790000000,  0.979223790000000,  0.328938200000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.134988341066856,    -0.092426512333961,     0.039635655916395 ] # a*  - [     0.134988341066856,     0.092426512333961,     0.039635655916395 ] # b*  - [     0.000121964858389,     0.000000000000000,     0.087140264713923 ] # c*unit_cell:  lattice:  - [     7.411092890000000,     0.000000000000000,    -0.010372850000000 ] # a  - [     0.000000000000000,    10.819406409999999,     0.000000000000000 ] # b  - [    -3.370927650000000,     0.000000000000000,    11.480469310000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.270544080000000,  0.000000000000000,  0.531578650000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.349459210000000,  0.740251860000000,  0.697512960000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 3    coordinates: [  0.349459210000000,  0.259748140000000,  0.697512960000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 4    coordinates: [  0.788117570000000,  0.000000000000000,  0.897319020000000 ]    mass: 85.467800    reduced_to: 4  - symbol: Rb # 5    coordinates: [  0.500000000000000,  0.808066040000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 6    coordinates: [  0.500000000000000,  0.191933960000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 6  - symbol: Rb # 7    coordinates: [  0.211882430000000,  0.000000000000000,  0.102680980000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 8    coordinates: [  0.650540790000000,  0.740251860000000,  0.302487040000000 ]    mass: 85.467800    reduced_to: 8  - symbol: Rb # 9    coordinates: [  0.650540790000000,  0.259748140000000,  0.302487040000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 10    coordinates: [  0.729455920000000,  0.000000000000000,  0.468421350000000 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 11    coordinates: [  0.770544080000000,  0.500000000000000,  0.531578650000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 12    coordinates: [  0.849459210000000,  0.240251860000000,  0.697512960000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 13    coordinates: [  0.849459210000000,  0.759748140000000,  0.697512960000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 14    coordinates: [  0.288117570000000,  0.500000000000000,  0.897319020000000 ]    mass: 85.467800    reduced_to: 4  - symbol: Rb # 15    coordinates: [  0.000000000000000,  0.308066040000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 16    coordinates: [  0.000000000000000,  0.691933960000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 6  - symbol: Rb # 17    coordinates: [  0.711882430000000,  0.500000000000000,  0.102680980000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 18    coordinates: [  0.150540790000000,  0.240251860000000,  0.302487040000000 ]    mass: 85.467800    reduced_to: 8  - symbol: Rb # 19    coordinates: [  0.150540790000000,  0.759748140000000,  0.302487040000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 20    coordinates: [  0.229455920000000,  0.500000000000000,  0.468421350000000 ]    mass: 85.467800    reduced_to: 10  - symbol: Si # 21    coordinates: [  0.170266450000000,  0.000000000000000,  0.804129640000000 ]    mass: 28.085500    reduced_to: 21  - symbol: Si # 22    coordinates: [  0.829733550000000,  0.000000000000000,  0.195870360000000 ]    mass: 28.085500    reduced_to: 22  - symbol: Si # 23    coordinates: [  0.670266450000000,  0.500000000000000,  0.804129640000000 ]    mass: 28.085500    reduced_to: 21  - symbol: Si # 24    coordinates: [  0.329733550000000,  0.500000000000000,  0.195870360000000 ]    mass: 28.085500    reduced_to: 22  - symbol: H  # 25    coordinates: [  0.500000000000000,  0.711759780000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.500000000000000,  0.288240220000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 26  - symbol: H  # 27    coordinates: [  0.000000000000000,  0.211759780000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 28    coordinates: [  0.000000000000000,  0.788240220000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 26  - symbol: O  # 29    coordinates: [  0.500000000000000,  0.802087270000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.500000000000000,  0.197912730000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.020776210000000,  0.000000000000000,  0.671061800000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.392082760000000,  0.000000000000000,  0.798450260000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.129461030000000,  0.875035150000000,  0.875300950000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.129461030000000,  0.124964850000000,  0.875300950000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.870538970000000,  0.875035150000000,  0.124699050000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.870538970000000,  0.124964850000000,  0.124699050000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.607917240000000,  0.000000000000000,  0.201549740000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.979223790000000,  0.000000000000000,  0.328938200000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.000000000000000,  0.302087270000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.697912730000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 41    coordinates: [  0.520776210000000,  0.500000000000000,  0.671061800000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 42    coordinates: [  0.892082760000000,  0.500000000000000,  0.798450260000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 43    coordinates: [  0.629461030000000,  0.375035150000000,  0.875300950000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 44    coordinates: [  0.629461030000000,  0.624964850000000,  0.875300950000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 45    coordinates: [  0.370538970000000,  0.375035150000000,  0.124699050000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 46    coordinates: [  0.370538970000000,  0.624964850000000,  0.124699050000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 47    coordinates: [  0.107917240000000,  0.500000000000000,  0.201549740000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 48    coordinates: [  0.479223790000000,  0.500000000000000,  0.328938200000000 ]    mass: 15.999400    reduced_to: 38supercell:  lattice:  - [    14.822185780000000,     0.000000000000000,    -0.020745700000000 ] # a  - [     0.000000000000000,    10.819406409999999,     0.000000000000000 ] # b  - [    -3.370927650000000,     0.000000000000000,    11.480469310000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.135272040000000,  0.000000000000000,  0.531578650000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.635272040000000,  0.000000000000000,  0.531578650000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 3    coordinates: [  0.174729605000000,  0.740251860000000,  0.697512960000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 4    coordinates: [  0.674729605000000,  0.740251860000000,  0.697512960000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 5    coordinates: [  0.174729605000000,  0.259748140000000,  0.697512960000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 6    coordinates: [  0.674729605000000,  0.259748140000000,  0.697512960000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 7    coordinates: [  0.394058785000000,  0.000000000000000,  0.897319020000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 8    coordinates: [  0.894058785000000,  0.000000000000000,  0.897319020000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 9    coordinates: [  0.250000000000000,  0.808066040000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 10    coordinates: [  0.750000000000000,  0.808066040000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 11    coordinates: [  0.250000000000000,  0.191933960000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 11  - symbol: Rb # 12    coordinates: [  0.750000000000000,  0.191933960000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 11  - symbol: Rb # 13    coordinates: [  0.105941215000000,  0.000000000000000,  0.102680980000000 ]    mass: 85.467800    reduced_to: 13  - symbol: Rb # 14    coordinates: [  0.605941215000000,  0.000000000000000,  0.102680980000000 ]    mass: 85.467800    reduced_to: 13  - symbol: Rb # 15    coordinates: [  0.325270395000000,  0.740251860000000,  0.302487040000000 ]    mass: 85.467800    reduced_to: 15  - symbol: Rb # 16    coordinates: [  0.825270395000000,  0.740251860000000,  0.302487040000000 ]    mass: 85.467800    reduced_to: 15  - symbol: Rb # 17    coordinates: [  0.325270395000000,  0.259748140000000,  0.302487040000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 18    coordinates: [  0.825270395000000,  0.259748140000000,  0.302487040000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 19    coordinates: [  0.364727960000000,  0.000000000000000,  0.468421350000000 ]    mass: 85.467800    reduced_to: 19  - symbol: Rb # 20    coordinates: [  0.864727960000000,  0.000000000000000,  0.468421350000000 ]    mass: 85.467800    reduced_to: 19  - symbol: Rb # 21    coordinates: [  0.385272040000000,  0.500000000000000,  0.531578650000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 22    coordinates: [  0.885272040000000,  0.500000000000000,  0.531578650000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 23    coordinates: [  0.424729605000000,  0.240251860000000,  0.697512960000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 24    coordinates: [  0.924729605000000,  0.240251860000000,  0.697512960000000 ]    mass: 85.467800    reduced_to: 3  - symbol: Rb # 25    coordinates: [  0.424729605000000,  0.759748140000000,  0.697512960000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 26    coordinates: [  0.924729605000000,  0.759748140000000,  0.697512960000000 ]    mass: 85.467800    reduced_to: 5  - symbol: Rb # 27    coordinates: [  0.144058785000000,  0.500000000000000,  0.897319020000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 28    coordinates: [  0.644058785000000,  0.500000000000000,  0.897319020000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 29    coordinates: [  0.000000000000000,  0.308066040000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 30    coordinates: [  0.500000000000000,  0.308066040000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 31    coordinates: [  0.000000000000000,  0.691933960000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 11  - symbol: Rb # 32    coordinates: [  0.500000000000000,  0.691933960000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 11  - symbol: Rb # 33    coordinates: [  0.355941215000000,  0.500000000000000,  0.102680980000000 ]    mass: 85.467800    reduced_to: 13  - symbol: Rb # 34    coordinates: [  0.855941215000000,  0.500000000000000,  0.102680980000000 ]    mass: 85.467800    reduced_to: 13  - symbol: Rb # 35    coordinates: [  0.075270395000000,  0.240251860000000,  0.302487040000000 ]    mass: 85.467800    reduced_to: 15  - symbol: Rb # 36    coordinates: [  0.575270395000000,  0.240251860000000,  0.302487040000000 ]    mass: 85.467800    reduced_to: 15  - symbol: Rb # 37    coordinates: [  0.075270395000000,  0.759748140000000,  0.302487040000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 38    coordinates: [  0.575270395000000,  0.759748140000000,  0.302487040000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 39    coordinates: [  0.114727960000000,  0.500000000000000,  0.468421350000000 ]    mass: 85.467800    reduced_to: 19  - symbol: Rb # 40    coordinates: [  0.614727960000000,  0.500000000000000,  0.468421350000000 ]    mass: 85.467800    reduced_to: 19  - symbol: Si # 41    coordinates: [  0.085133225000000,  0.000000000000000,  0.804129640000000 ]    mass: 28.085500    reduced_to: 41  - symbol: Si # 42    coordinates: [  0.585133225000000,  0.000000000000000,  0.804129640000000 ]    mass: 28.085500    reduced_to: 41  - symbol: Si # 43    coordinates: [  0.414866775000000,  0.000000000000000,  0.195870360000000 ]    mass: 28.085500    reduced_to: 43  - symbol: Si # 44    coordinates: [  0.914866775000000,  0.000000000000000,  0.195870360000000 ]    mass: 28.085500    reduced_to: 43  - symbol: Si # 45    coordinates: [  0.335133225000000,  0.500000000000000,  0.804129640000000 ]    mass: 28.085500    reduced_to: 41  - symbol: Si # 46    coordinates: [  0.835133225000000,  0.500000000000000,  0.804129640000000 ]    mass: 28.085500    reduced_to: 41  - symbol: Si # 47    coordinates: [  0.164866775000000,  0.500000000000000,  0.195870360000000 ]    mass: 28.085500    reduced_to: 43  - symbol: Si # 48    coordinates: [  0.664866775000000,  0.500000000000000,  0.195870360000000 ]    mass: 28.085500    reduced_to: 43  - symbol: H  # 49    coordinates: [  0.250000000000000,  0.711759780000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 50    coordinates: [  0.750000000000000,  0.711759780000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 51    coordinates: [  0.250000000000000,  0.288240220000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 51  - symbol: H  # 52    coordinates: [  0.750000000000000,  0.288240220000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 51  - symbol: H  # 53    coordinates: [  0.000000000000000,  0.211759780000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 54    coordinates: [  0.500000000000000,  0.211759780000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 49  - 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