# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5281aa6a-8e4b-4716-ac1a-ccd5dc05de75/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 Rb2GaSb2 / Pnma (62) / materials id 29371](https://mdr.nims.go.jp/datasets/8aea3a8d-a70e-42f3-86a8-5b76d5f9faa8)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    15.163462180000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.749712540000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.346530580000000 ] # c  points:  - symbol: Ga # 1    coordinates: [  0.679862210000000,  0.750000000000000,  0.718320750000000 ]    mass: 69.723000  - symbol: Ga # 2    coordinates: [  0.820137790000000,  0.250000000000000,  0.218320750000000 ]    mass: 69.723000  - symbol: Ga # 3    coordinates: [  0.179862210000000,  0.750000000000000,  0.781679250000000 ]    mass: 69.723000  - symbol: Ga # 4    coordinates: [  0.905438400000000,  0.750000000000000,  0.904042080000000 ]    mass: 69.723000  - symbol: Ga # 5    coordinates: [  0.594561600000000,  0.250000000000000,  0.404042080000000 ]    mass: 69.723000  - symbol: Ga # 6    coordinates: [  0.094561600000000,  0.250000000000000,  0.095957920000000 ]    mass: 69.723000  - symbol: Ga # 7    coordinates: [  0.405438400000000,  0.750000000000000,  0.595957920000000 ]    mass: 69.723000  - symbol: Ga # 8    coordinates: [  0.320137790000000,  0.250000000000000,  0.281679250000000 ]    mass: 69.723000  - symbol: Rb # 9    coordinates: [  0.484026850000000,  0.968541210000000,  0.226700970000000 ]    mass: 85.467800  - symbol: Rb # 10    coordinates: [  0.733082570000000,  0.966295160000000,  0.399652400000000 ]    mass: 85.467800  - symbol: Rb # 11    coordinates: [  0.233082570000000,  0.533704840000000,  0.100347600000000 ]    mass: 85.467800  - symbol: Rb # 12    coordinates: [  0.766917430000000,  0.033704840000000,  0.899652400000000 ]    mass: 85.467800  - symbol: Rb # 13    coordinates: [  0.233082570000000,  0.966295160000000,  0.100347600000000 ]    mass: 85.467800  - symbol: Rb # 14    coordinates: [  0.266917430000000,  0.033704840000000,  0.600347600000000 ]    mass: 85.467800  - symbol: Rb # 15    coordinates: [  0.766917430000000,  0.466295160000000,  0.899652400000000 ]    mass: 85.467800  - symbol: Rb # 16    coordinates: [  0.733082570000000,  0.533704840000000,  0.399652400000000 ]    mass: 85.467800  - symbol: Rb # 17    coordinates: [  0.015973150000000,  0.031458790000000,  0.726700970000000 ]    mass: 85.467800  - symbol: Rb # 18    coordinates: [  0.515973150000000,  0.468541210000000,  0.773299030000000 ]    mass: 85.467800  - symbol: Rb # 19    coordinates: [  0.984026850000000,  0.531458790000000,  0.273299030000000 ]    mass: 85.467800  - symbol: Rb # 20    coordinates: [  0.515973150000000,  0.031458790000000,  0.773299030000000 ]    mass: 85.467800  - symbol: Rb # 21    coordinates: [  0.015973150000000,  0.468541210000000,  0.726700970000000 ]    mass: 85.467800  - symbol: Rb # 22    coordinates: [  0.484026850000000,  0.531458790000000,  0.226700970000000 ]    mass: 85.467800  - symbol: Rb # 23    coordinates: [  0.266917430000000,  0.466295160000000,  0.600347600000000 ]    mass: 85.467800  - symbol: Rb # 24    coordinates: [  0.984026850000000,  0.968541210000000,  0.273299030000000 ]    mass: 85.467800  - symbol: Sb # 25    coordinates: [  0.798259850000000,  0.750000000000000,  0.117550970000000 ]    mass: 121.760000  - symbol: Sb # 26    coordinates: [  0.701740150000000,  0.250000000000000,  0.617550970000000 ]    mass: 121.760000  - symbol: Sb # 27    coordinates: [  0.201740150000000,  0.250000000000000,  0.882449030000000 ]    mass: 121.760000  - symbol: Sb # 28    coordinates: [  0.298259850000000,  0.750000000000000,  0.382449030000000 ]    mass: 121.760000  - symbol: Sb # 29    coordinates: [  0.629544620000000,  0.750000000000000,  0.983876870000000 ]    mass: 121.760000  - symbol: Sb # 30    coordinates: [  0.870455380000000,  0.250000000000000,  0.483876870000000 ]    mass: 121.760000  - symbol: Sb # 31    coordinates: [  0.370455380000000,  0.250000000000000,  0.016123130000000 ]    mass: 121.760000  - symbol: Sb # 32    coordinates: [  0.129544620000000,  0.750000000000000,  0.516123130000000 ]    mass: 121.760000  - symbol: Sb # 33    coordinates: [  0.849150540000000,  0.750000000000000,  0.644044530000000 ]    mass: 121.760000  - symbol: Sb # 34    coordinates: [  0.650849460000000,  0.250000000000000,  0.144044530000000 ]    mass: 121.760000  - symbol: Sb # 35    coordinates: [  0.150849460000000,  0.250000000000000,  0.355955470000000 ]    mass: 121.760000  - symbol: Sb # 36    coordinates: [  0.349150540000000,  0.750000000000000,  0.855955470000000 ]    mass: 121.760000  - symbol: Sb # 37    coordinates: [  0.066536280000000,  0.750000000000000,  0.992257480000000 ]    mass: 121.760000  - symbol: Sb # 38    coordinates: [  0.433463720000000,  0.250000000000000,  0.492257480000000 ]    mass: 121.760000  - symbol: Sb # 39    coordinates: [  0.933463720000000,  0.250000000000000,  0.007742520000000 ]    mass: 121.760000  - symbol: Sb # 40    coordinates: [  0.566536280000000,  0.750000000000000,  0.507742520000000 ]    mass: 121.760000  reciprocal_lattice: # without 2pi  - [     0.065947999746322,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.093025743365599,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.106991572053467 ] # c*unit_cell:  lattice:  - [    15.163462180000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.749712540000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.346530580000000 ] # c  points:  - symbol: Ga # 1    coordinates: [  0.679862210000000,  0.750000000000000,  0.718320750000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 2    coordinates: [  0.820137790000000,  0.250000000000000,  0.218320750000000 ]    mass: 69.723000    reduced_to: 2  - symbol: Ga # 3    coordinates: [  0.179862210000000,  0.750000000000000,  0.781679250000000 ]    mass: 69.723000    reduced_to: 3  - symbol: Ga # 4    coordinates: [  0.905438400000000,  0.750000000000000,  0.904042080000000 ]    mass: 69.723000    reduced_to: 4  - symbol: Ga # 5    coordinates: [  0.594561600000000,  0.250000000000000,  0.404042080000000 ]    mass: 69.723000    reduced_to: 5  - symbol: Ga # 6    coordinates: [  0.094561600000000,  0.250000000000000,  0.095957920000000 ]    mass: 69.723000    reduced_to: 6  - symbol: Ga # 7    coordinates: [  0.405438400000000,  0.750000000000000,  0.595957920000000 ]    mass: 69.723000    reduced_to: 7  - symbol: Ga # 8    coordinates: [  0.320137790000000,  0.250000000000000,  0.281679250000000 ]    mass: 69.723000    reduced_to: 8  - symbol: Rb # 9    coordinates: [  0.484026850000000,  0.968541210000000,  0.226700970000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 10    coordinates: [  0.733082570000000,  0.966295160000000,  0.399652400000000 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 11    coordinates: [  0.233082570000000,  0.533704840000000,  0.100347600000000 ]    mass: 85.467800    reduced_to: 11  - symbol: Rb # 12    coordinates: [  0.766917430000000,  0.033704840000000,  0.899652400000000 ]    mass: 85.467800    reduced_to: 12  - symbol: Rb # 13    coordinates: [  0.233082570000000,  0.966295160000000,  0.100347600000000 ]    mass: 85.467800    reduced_to: 13  - symbol: Rb # 14    coordinates: [  0.266917430000000,  0.033704840000000,  0.600347600000000 ]    mass: 85.467800    reduced_to: 14  - symbol: Rb # 15    coordinates: [  0.766917430000000,  0.466295160000000,  0.899652400000000 ]    mass: 85.467800    reduced_to: 15  - symbol: Rb # 16    coordinates: [  0.733082570000000,  0.533704840000000,  0.399652400000000 ]    mass: 85.467800    reduced_to: 16  - symbol: Rb # 17    coordinates: [  0.015973150000000,  0.031458790000000,  0.726700970000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 18    coordinates: [  0.515973150000000,  0.468541210000000,  0.773299030000000 ]    mass: 85.467800    reduced_to: 18  - symbol: Rb # 19    coordinates: [  0.984026850000000,  0.531458790000000,  0.273299030000000 ]    mass: 85.467800    reduced_to: 19  - symbol: Rb # 20    coordinates: [  0.515973150000000,  0.031458790000000,  0.773299030000000 ]    mass: 85.467800    reduced_to: 20  - symbol: Rb # 21    coordinates: [  0.015973150000000,  0.468541210000000,  0.726700970000000 ]    mass: 85.467800    reduced_to: 21  - symbol: Rb # 22    coordinates: [  0.484026850000000,  0.531458790000000,  0.226700970000000 ]    mass: 85.467800    reduced_to: 22  - symbol: Rb # 23    coordinates: [  0.266917430000000,  0.466295160000000,  0.600347600000000 ]    mass: 85.467800    reduced_to: 23  - symbol: Rb # 24    coordinates: [  0.984026850000000,  0.968541210000000,  0.273299030000000 ]    mass: 85.467800    reduced_to: 24  - symbol: Sb # 25    coordinates: [  0.798259850000000,  0.750000000000000,  0.117550970000000 ]    mass: 121.760000    reduced_to: 25  - symbol: Sb # 26    coordinates: [  0.701740150000000,  0.250000000000000,  0.617550970000000 ]    mass: 121.760000    reduced_to: 26  - symbol: Sb # 27    coordinates: [  0.201740150000000,  0.250000000000000,  0.882449030000000 ]    mass: 121.760000    reduced_to: 27  - symbol: Sb # 28    coordinates: [  0.298259850000000,  0.750000000000000,  0.382449030000000 ]    mass: 121.760000    reduced_to: 28  - symbol: Sb # 29    coordinates: [  0.629544620000000,  0.750000000000000,  0.983876870000000 ]    mass: 121.760000    reduced_to: 29  - symbol: Sb # 30    coordinates: [  0.870455380000000,  0.250000000000000,  0.483876870000000 ]    mass: 121.760000    reduced_to: 30  - symbol: Sb # 31    coordinates: [  0.370455380000000,  0.250000000000000,  0.016123130000000 ]    mass: 121.760000    reduced_to: 31  - symbol: Sb # 32    coordinates: [  0.129544620000000,  0.750000000000000,  0.516123130000000 ]    mass: 121.760000    reduced_to: 32  - symbol: Sb # 33    coordinates: [  0.849150540000000,  0.750000000000000,  0.644044530000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Sb # 34    coordinates: [  0.650849460000000,  0.250000000000000,  0.144044530000000 ]    mass: 121.760000    reduced_to: 34  - symbol: Sb # 35    coordinates: [  0.150849460000000,  0.250000000000000,  0.355955470000000 ]    mass: 121.760000    reduced_to: 35  - symbol: Sb # 36    coordinates: [  0.349150540000000,  0.750000000000000,  0.855955470000000 ]    mass: 121.760000    reduced_to: 36  - symbol: Sb # 37    coordinates: [  0.066536280000000,  0.750000000000000,  0.992257480000000 ]    mass: 121.760000    reduced_to: 37  - symbol: Sb # 38    coordinates: [  0.433463720000000,  0.250000000000000,  0.492257480000000 ]    mass: 121.760000    reduced_to: 38  - symbol: Sb # 39    coordinates: [  0.933463720000000,  0.250000000000000,  0.007742520000000 ]    mass: 121.760000    reduced_to: 39  - symbol: Sb # 40    coordinates: [  0.566536280000000,  0.750000000000000,  0.507742520000000 ]    mass: 121.760000    reduced_to: 40supercell:  lattice:  - [    15.163462180000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.749712540000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.693061159999999 ] # c  points:  - symbol: Ga # 1    coordinates: [  0.679862210000000,  0.750000000000000,  0.359160375000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 2    coordinates: [  0.679862210000000,  0.750000000000000,  0.859160375000000 ]    mass: 69.723000    reduced_to: 1  - symbol: Ga # 3    coordinates: [  0.820137790000000,  0.250000000000000,  0.109160375000000 ]    mass: 69.723000    reduced_to: 3  - symbol: Ga # 4    coordinates: [  0.820137790000000,  0.250000000000000,  0.609160375000000 ]    mass: 69.723000    reduced_to: 3  - symbol: Ga # 5    coordinates: [  0.179862210000000,  0.750000000000000,  0.390839625000000 ]    mass: 69.723000    reduced_to: 5  - symbol: Ga # 6    coordinates: [  0.179862210000000,  0.750000000000000,  0.890839625000000 ]    mass: 69.723000    reduced_to: 5  - symbol: Ga # 7    coordinates: [  0.905438400000000,  0.750000000000000,  0.452021040000000 ]    mass: 69.723000    reduced_to: 7  - symbol: Ga # 8    coordinates: [  0.905438400000000,  0.750000000000000,  0.952021040000000 ]    mass: 69.723000    reduced_to: 7  - symbol: Ga # 9    coordinates: [  0.594561600000000,  0.250000000000000,  0.202021040000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 10    coordinates: [  0.594561600000000,  0.250000000000000,  0.702021040000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 11    coordinates: [  0.094561600000000,  0.250000000000000,  0.047978960000000 ]    mass: 69.723000    reduced_to: 11  - symbol: Ga # 12    coordinates: [  0.094561600000000,  0.250000000000000,  0.547978960000000 ]    mass: 69.723000    reduced_to: 11  - symbol: Ga # 13    coordinates: [  0.405438400000000,  0.750000000000000,  0.297978960000000 ]    mass: 69.723000    reduced_to: 13  - symbol: Ga # 14    coordinates: [  0.405438400000000,  0.750000000000000,  0.797978960000000 ]    mass: 69.723000    reduced_to: 13  - symbol: Ga # 15    coordinates: [  0.320137790000000,  0.250000000000000,  0.140839625000000 ]    mass: 69.723000    reduced_to: 15  - symbol: Ga # 16    coordinates: [  0.320137790000000,  0.250000000000000,  0.640839625000000 ]    mass: 69.723000    reduced_to: 15  - symbol: Rb # 17    coordinates: [  0.484026850000000,  0.968541210000000,  0.113350485000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 18    coordinates: [  0.484026850000000,  0.968541210000000,  0.613350485000000 ]    mass: 85.467800    reduced_to: 17  - symbol: Rb # 19    coordinates: [  0.733082570000000,  0.966295160000000,  0.199826200000000 ]    mass: 85.467800    reduced_to: 19  - symbol: Rb # 20    coordinates: [  0.733082570000000,  0.966295160000000,  0.699826200000000 ]    mass: 85.467800    reduced_to: 19  - symbol: Rb # 21    coordinates: [  0.233082570000000,  0.533704840000000,  0.050173800000000 ]    mass: 85.467800    reduced_to: 21  - symbol: Rb # 22    coordinates: [  0.233082570000000,  0.533704840000000,  0.550173800000000 ]    mass: 85.467800    reduced_to: 21  - symbol: Rb # 23    coordinates: [  0.766917430000000,  0.033704840000000,  0.449826200000000 ]    mass: 85.467800    reduced_to: 23  - symbol: Rb # 24    coordinates: [  0.766917430000000,  0.033704840000000,  0.949826200000000 ]    mass: 85.467800    reduced_to: 23  - symbol: Rb # 25    coordinates: [  0.233082570000000,  0.966295160000000,  0.050173800000000 ]    mass: 85.467800    reduced_to: 25  - symbol: Rb # 26    coordinates: [  0.233082570000000,  0.966295160000000,  0.550173800000000 ]    mass: 85.467800    reduced_to: 25  - symbol: Rb # 27    coordinates: [  0.266917430000000,  0.033704840000000,  0.300173800000000 ]    mass: 85.467800    reduced_to: 27  - symbol: Rb # 28    coordinates: [  0.266917430000000,  0.033704840000000,  0.800173800000000 ]    mass: 85.467800    reduced_to: 27  - symbol: Rb # 29    coordinates: [  0.766917430000000,  0.466295160000000,  0.449826200000000 ]    mass: 85.467800    reduced_to: 29  - symbol: Rb # 30    coordinates: [  0.766917430000000,  0.466295160000000,  0.949826200000000 ]    mass: 85.467800    reduced_to: 29  - symbol: Rb # 31    coordinates: [  0.733082570000000,  0.533704840000000,  0.199826200000000 ]    mass: 85.467800    reduced_to: 31  - symbol: Rb # 32    coordinates: [  0.733082570000000,  0.533704840000000,  0.699826200000000 ]    mass: 85.467800    reduced_to: 31  - symbol: Rb # 33    coordinates: [  0.015973150000000,  0.031458790000000,  0.363350485000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 34    coordinates: [  0.015973150000000,  0.031458790000000,  0.863350485000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 35    coordinates: [  0.515973150000000,  0.468541210000000,  0.386649515000000 ]    mass: 85.467800    reduced_to: 35  - symbol: Rb # 36    coordinates: [  0.515973150000000,  0.468541210000000,  0.886649515000000 ]    mass: 85.467800    reduced_to: 35  - symbol: Rb # 37    coordinates: [  0.984026850000000,  0.531458790000000,  0.136649515000000 ]    mass: 85.467800    reduced_to: 37  - symbol: Rb # 38    coordinates: [  0.984026850000000,  0.531458790000000,  0.636649515000000 ]    mass: 85.467800    reduced_to: 37  - symbol: Rb # 39    coordinates: [  0.515973150000000,  0.031458790000000,  0.386649515000000 ]    mass: 85.467800    reduced_to: 39  - symbol: Rb # 40    coordinates: [  0.515973150000000,  0.031458790000000,  0.886649515000000 ]    mass: 85.467800    reduced_to: 39  - symbol: Rb # 41    coordinates: [  0.015973150000000,  0.468541210000000,  0.363350485000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 42    coordinates: [  0.015973150000000,  0.468541210000000,  0.863350485000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 43    coordinates: [  0.484026850000000,  0.531458790000000,  0.113350485000000 ]    mass: 85.467800    reduced_to: 43  - symbol: Rb # 44    coordinates: [  0.484026850000000,  0.531458790000000,  0.613350485000000 ]    mass: 85.467800    reduced_to: 43  - symbol: Rb # 45    coordinates: [  0.266917430000000,  0.466295160000000,  0.300173800000000 ]    mass: 85.467800    reduced_to: 45  - symbol: Rb # 46    coordinates: [  0.266917430000000,  0.466295160000000,  0.800173800000000 ]    mass: 85.467800    reduced_to: 45  - symbol: Rb # 47    coordinates: [  0.984026850000000,  0.968541210000000,  0.136649515000000 ]    mass: 85.467800    reduced_to: 47  - symbol: Rb # 48    coordinates: [  0.984026850000000,  0.968541210000000,  0.636649515000000 ]    mass: 85.467800    reduced_to: 47  - symbol: Sb # 49    coordinates: [  0.798259850000000,  0.750000000000000,  0.058775485000000 ]    mass: 121.760000    reduced_to: 49  - symbol: Sb # 50    coordinates: [  0.798259850000000,  0.750000000000000,  0.558775485000000 ]    mass: 121.760000    reduced_to: 49  - 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