# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bb0c4a9a-2360-4a63-83ac-6c77cf55729f/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 RbHO / Cmc2_1 (36) / materials id 626620](https://mdr.nims.go.jp/datasets/ec119f3f-47d8-4f37-80bf-30f0db522de6)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Cmc2_1"  number: 36  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:- [   3,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [     2.072044135000000,    -5.319578120000000,     0.000000000000000 ] # a  - [     2.072044135000000,     5.319578120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.184319320000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.138116640000000,  0.861883360000000,  0.257497930000000 ]    mass: 85.467800  - symbol: Rb # 2    coordinates: [  0.861883360000000,  0.138116640000000,  0.757497930000000 ]    mass: 85.467800  - symbol: H  # 3    coordinates: [  0.471591470000000,  0.528408530000000,  0.405812920000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.528408530000000,  0.471591470000000,  0.905812920000000 ]    mass: 1.007940  - symbol: O  # 5    coordinates: [  0.407257440000000,  0.592742560000000,  0.232082130000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.592742560000000,  0.407257440000000,  0.732082130000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.241307601297788,    -0.093992416075281,     0.000000000000000 ] # a*  - [     0.241307601297788,     0.093992416075281,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.238987496776417 ] # c*unit_cell:  lattice:  - [     4.144088270000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.639156240000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.184319320000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.500000000000000,  0.361883360000000,  0.257497930000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.000000000000000,  0.138116640000000,  0.757497930000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 3    coordinates: [  0.000000000000000,  0.861883360000000,  0.257497930000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 4    coordinates: [  0.500000000000000,  0.638116640000000,  0.757497930000000 ]    mass: 85.467800    reduced_to: 2  - symbol: H  # 5    coordinates: [  0.500000000000000,  0.028408530000000,  0.405812920000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.000000000000000,  0.471591470000000,  0.905812920000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.000000000000000,  0.528408530000000,  0.405812920000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 8    coordinates: [  0.500000000000000,  0.971591470000000,  0.905812920000000 ]    mass: 1.007940    reduced_to: 6  - symbol: O  # 9    coordinates: [  0.500000000000000,  0.092742560000000,  0.232082130000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.407257440000000,  0.732082130000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.592742560000000,  0.232082130000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.500000000000000,  0.907257440000000,  0.732082130000000 ]    mass: 15.999400    reduced_to: 10supercell:  lattice:  - [    12.432264809999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.639156240000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.552957960000001 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.166666666666667,  0.361883360000000,  0.085832643333333 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.500000000000000,  0.361883360000000,  0.085832643333333 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 3    coordinates: [  0.833333333333333,  0.361883360000000,  0.085832643333333 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 4    coordinates: [  0.166666666666667,  0.361883360000000,  0.419165976666667 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 5    coordinates: [  0.500000000000000,  0.361883360000000,  0.419165976666667 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 6    coordinates: [  0.833333333333333,  0.361883360000000,  0.419165976666667 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 7    coordinates: [  0.166666666666667,  0.361883360000000,  0.752499310000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 8    coordinates: [  0.500000000000000,  0.361883360000000,  0.752499310000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 9    coordinates: [  0.833333333333333,  0.361883360000000,  0.752499310000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 10    coordinates: [  0.000000000000000,  0.138116640000000,  0.252499310000000 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 11    coordinates: [  0.333333333333333,  0.138116640000000,  0.252499310000000 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 12    coordinates: [  0.666666666666667,  0.138116640000000,  0.252499310000000 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 13    coordinates: [  0.000000000000000,  0.138116640000000,  0.585832643333333 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 14    coordinates: [  0.333333333333333,  0.138116640000000,  0.585832643333333 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 15    coordinates: [  0.666666666666667,  0.138116640000000,  0.585832643333333 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 16    coordinates: [  0.000000000000000,  0.138116640000000,  0.919165976666667 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 17    coordinates: [  0.333333333333333,  0.138116640000000,  0.919165976666667 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 18    coordinates: [  0.666666666666667,  0.138116640000000,  0.919165976666667 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 19    coordinates: [  0.000000000000000,  0.861883360000000,  0.085832643333333 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 20    coordinates: [  0.333333333333333,  0.861883360000000,  0.085832643333333 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 21    coordinates: [  0.666666666666667,  0.861883360000000,  0.085832643333333 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 22    coordinates: [  0.000000000000000,  0.861883360000000,  0.419165976666667 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 23    coordinates: [  0.333333333333333,  0.861883360000000,  0.419165976666667 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 24    coordinates: [  0.666666666666667,  0.861883360000000,  0.419165976666667 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 25    coordinates: [  0.000000000000000,  0.861883360000000,  0.752499310000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 26    coordinates: [  0.333333333333333,  0.861883360000000,  0.752499310000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 27    coordinates: [  0.666666666666667,  0.861883360000000,  0.752499310000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 28    coordinates: [  0.166666666666667,  0.638116640000000,  0.252499310000000 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 29    coordinates: [  0.500000000000000,  0.638116640000000,  0.252499310000000 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 30    coordinates: [  0.833333333333333,  0.638116640000000,  0.252499310000000 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 31    coordinates: [  0.166666666666667,  0.638116640000000,  0.585832643333333 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 32    coordinates: [  0.500000000000000,  0.638116640000000,  0.585832643333333 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 33    coordinates: [  0.833333333333333,  0.638116640000000,  0.585832643333333 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 34    coordinates: [  0.166666666666667,  0.638116640000000,  0.919165976666667 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 35    coordinates: [  0.500000000000000,  0.638116640000000,  0.919165976666667 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 36    coordinates: [  0.833333333333333,  0.638116640000000,  0.919165976666667 ]    mass: 85.467800    reduced_to: 10  - symbol: H  # 37    coordinates: [  0.166666666666667,  0.028408530000000,  0.135270973333333 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 38    coordinates: [  0.500000000000000,  0.028408530000000,  0.135270973333333 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 39    coordinates: [  0.833333333333333,  0.028408530000000,  0.135270973333333 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 40    coordinates: [  0.166666666666667,  0.028408530000000,  0.468604306666667 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 41    coordinates: [  0.500000000000000,  0.028408530000000,  0.468604306666667 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 42    coordinates: [  0.833333333333333,  0.028408530000000,  0.468604306666667 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 43    coordinates: [  0.166666666666667,  0.028408530000000,  0.801937640000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 44    coordinates: [  0.500000000000000,  0.028408530000000,  0.801937640000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 45    coordinates: [  0.833333333333333,  0.028408530000000,  0.801937640000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 46    coordinates: [  0.000000000000000,  0.471591470000000,  0.301937640000000 ]    mass: 1.007940    reduced_to: 46  - symbol: H  # 47    coordinates: [  0.333333333333333,  0.471591470000000,  0.301937640000000 ]    mass: 1.007940    reduced_to: 46  - symbol: H  # 48    coordinates: [  0.666666666666667,  0.471591470000000,  0.301937640000000 ]    mass: 1.007940    reduced_to: 46  - symbol: H  # 49    coordinates: [  0.000000000000000,  0.471591470000000,  0.635270973333333 ]    mass: 1.007940    reduced_to: 46  - symbol: H  # 50    coordinates: [  0.333333333333333,  0.471591470000000,  0.635270973333333 ]    mass: 1.007940    reduced_to: 46  - symbol: H  # 51    coordinates: [  0.666666666666667,  0.471591470000000,  0.635270973333333 ]    mass: 1.007940    reduced_to: 46  - symbol: H  # 52    coordinates: [  0.000000000000000,  0.471591470000000,  0.968604306666667 ]    mass: 1.007940    reduced_to: 46  - symbol: H  # 53    coordinates: [  0.333333333333333,  0.471591470000000,  0.968604306666667 ]    mass: 1.007940    reduced_to: 46  - symbol: H  # 54    coordinates: [  0.666666666666667,  0.471591470000000,  0.968604306666667 ]    mass: 1.007940    reduced_to: 46  - symbol: H  # 55    coordinates: [  0.000000000000000,  0.528408530000000,  0.135270973333333 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 56    coordinates: [  0.333333333333333,  0.528408530000000,  0.135270973333333 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 57    coordinates: [  0.666666666666667,  0.528408530000000,  0.135270973333333 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 58    coordinates: [  0.000000000000000,  0.528408530000000,  0.468604306666667 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 59    coordinates: [  0.333333333333333,  0.528408530000000,  0.468604306666667 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 60    coordinates: [  0.666666666666667,  0.528408530000000,  0.468604306666667 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 61    coordinates: [  0.000000000000000,  0.528408530000000,  0.801937640000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 62    coordinates: [  0.333333333333333,  0.528408530000000,  0.801937640000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 63    coordinates: [  0.666666666666667,  0.528408530000000,  0.801937640000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 64    coordinates: [  0.166666666666667,  0.971591470000000,  0.301937640000000 ]    mass: 1.007940    reduced_to: 46  - symbol: H  # 65    coordinates: [  0.500000000000000,  0.971591470000000,  0.301937640000000 ]    mass: 1.007940    reduced_to: 46  - symbol: H  # 66    coordinates: [  0.833333333333333,  0.971591470000000,  0.301937640000000 ]    mass: 1.007940    reduced_to: 46  - symbol: H  # 67    coordinates: [  0.166666666666667,  0.971591470000000,  0.635270973333333 ]    mass: 1.007940    reduced_to: 46  - symbol: H  # 68    coordinates: [  0.500000000000000,  0.971591470000000,  0.635270973333333 ]    mass: 1.007940    reduced_to: 46  - symbol: H  # 69    coordinates: [  0.833333333333333,  0.971591470000000,  0.635270973333333 ]    mass: 1.007940    reduced_to: 46  - symbol: H  # 70    coordinates: [  0.166666666666667,  0.971591470000000,  0.968604306666667 ]    mass: 1.007940    reduced_to: 46  - symbol: H  # 71    coordinates: [  0.500000000000000,  0.971591470000000,  0.968604306666667 ]    mass: 1.007940    reduced_to: 46  - symbol: H  # 72    coordinates: [  0.833333333333333,  0.971591470000000,  0.968604306666667 ]    mass: 1.007940    reduced_to: 46  - symbol: O  # 73    coordinates: [  0.166666666666667,  0.092742560000000,  0.077360710000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.500000000000000,  0.092742560000000,  0.077360710000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.833333333333333,  0.092742560000000,  0.077360710000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.166666666666667,  0.092742560000000,  0.410694043333333 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.500000000000000,  0.092742560000000,  0.410694043333333 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 78    coordinates: [  0.833333333333333,  0.092742560000000,  0.410694043333333 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 79    coordinates: [  0.166666666666667,  0.092742560000000,  0.744027376666667 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 80    coordinates: [  0.500000000000000,  0.092742560000000,  0.744027376666667 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 81    coordinates: [  0.833333333333333,  0.092742560000000,  0.744027376666667 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 82    coordinates: [  0.000000000000000,  0.407257440000000,  0.244027376666667 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 83    coordinates: [  0.333333333333333,  0.407257440000000,  0.244027376666667 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 84    coordinates: [  0.666666666666667,  0.407257440000000,  0.244027376666667 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 85    coordinates: [  0.000000000000000,  0.407257440000000,  0.577360710000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 86    coordinates: [  0.333333333333333,  0.407257440000000,  0.577360710000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 87    coordinates: [  0.666666666666667,  0.407257440000000,  0.577360710000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 88    coordinates: [  0.000000000000000,  0.407257440000000,  0.910694043333333 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 89    coordinates: [  0.333333333333333,  0.407257440000000,  0.910694043333333 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 90    coordinates: [  0.666666666666667,  0.407257440000000,  0.910694043333333 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 91    coordinates: [  0.000000000000000,  0.592742560000000,  0.077360710000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 92    coordinates: [  0.333333333333333,  0.592742560000000,  0.077360710000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 93    coordinates: [  0.666666666666667,  0.592742560000000,  0.077360710000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 94    coordinates: [  0.000000000000000,  0.592742560000000,  0.410694043333333 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 95    coordinates: [  0.333333333333333,  0.592742560000000,  0.410694043333333 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 96    coordinates: [  0.666666666666667,  0.592742560000000,  0.410694043333333 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 97    coordinates: [  0.000000000000000,  0.592742560000000,  0.744027376666667 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 98    coordinates: [  0.333333333333333,  0.592742560000000,  0.744027376666667 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 99    coordinates: [  0.666666666666667,  0.592742560000000,  0.744027376666667 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 100    coordinates: [  0.166666666666667,  0.907257440000000,  0.244027376666667 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 101    coordinates: [  0.500000000000000,  0.907257440000000,  0.244027376666667 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 102    coordinates: [  0.833333333333333,  0.907257440000000,  0.244027376666667 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 103    coordinates: [  0.166666666666667,  0.907257440000000,  0.577360710000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 104    coordinates: [  0.500000000000000,  0.907257440000000,  0.577360710000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 105    coordinates: [  0.833333333333333,  0.907257440000000,  0.577360710000000 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 106    coordinates: [  0.166666666666667,  0.907257440000000,  0.910694043333333 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 107    coordinates: [  0.500000000000000,  0.907257440000000,  0.910694043333333 ]    mass: 15.999400    reduced_to: 82  - symbol: O  # 108    coordinates: [  0.833333333333333,  0.907257440000000,  0.910694043333333 ]    mass: 15.999400    reduced_to: 82born_effective_charge:- # 1 (Rb)  - [  1.224573750000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  1.205471360000000,  0.037183960000000 ]  - [ -0.000000000000000,  0.005227120000000,  1.184453590000000 ]- # 2 (Rb)  - [  1.224573750000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.205471360000000, -0.037183960000000 ]  - [  0.000000000000000, -0.005227120000000,  1.184453590000000 ]- # 3 (H)  - [  0.215199040000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.448128610000000, -0.342931180000000 ]  - [  0.000000000000000, -0.368093000000000,  0.662239060000000 ]- # 4 (H)  - [  0.215199040000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.448128610000000,  0.342931180000000 ]  - [ -0.000000000000000,  0.368093000000000,  0.662239060000000 ]- # 5 (O)  - [ -1.439772790000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -1.653599980000000,  0.018920170000000 ]  - [ -0.000000000000000,  0.000469970000000, -1.846692650000000 ]- # 6 (O)  - [ -1.439772790000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.653599980000000, -0.018920170000000 ]  - [  0.000000000000000, -0.000469970000000, -1.846692650000000 ]dielectric_constant:  - [  2.720618960000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.714061200000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.747882630000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0257873300000000, -0.0001350900000000, -0.0003078200000000 ]  - 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