# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b96dee7f-1a0b-45d6-8ab1-f14b72100567/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 Rb3AsSe4 / Pnma (62) / materials id 18305](https://mdr.nims.go.jp/datasets/7e1e52e5-e672-4043-949d-f387eddd3276)

## 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:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     9.550304270000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.274792180000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.164489030000000 ] # c  points:  - symbol: As # 1    coordinates: [  0.762081190000000,  0.750000000000000,  0.973712420000000 ]    mass: 74.921600  - symbol: As # 2    coordinates: [  0.237918810000000,  0.250000000000000,  0.026287580000000 ]    mass: 74.921600  - symbol: As # 3    coordinates: [  0.737918810000000,  0.250000000000000,  0.473712420000000 ]    mass: 74.921600  - symbol: As # 4    coordinates: [  0.262081190000000,  0.750000000000000,  0.526287580000000 ]    mass: 74.921600  - symbol: Se # 5    coordinates: [  0.363499260000000,  0.076233640000000,  0.974972280000000 ]    mass: 78.960000  - symbol: Se # 6    coordinates: [  0.863499260000000,  0.423766360000000,  0.525027720000000 ]    mass: 78.960000  - symbol: Se # 7    coordinates: [  0.136500740000000,  0.923766360000000,  0.474972280000000 ]    mass: 78.960000  - symbol: Se # 8    coordinates: [  0.636500740000000,  0.576233640000000,  0.025027720000000 ]    mass: 78.960000  - symbol: Se # 9    coordinates: [  0.023592670000000,  0.250000000000000,  0.911814460000000 ]    mass: 78.960000  - symbol: Se # 10    coordinates: [  0.523592670000000,  0.250000000000000,  0.588185540000000 ]    mass: 78.960000  - symbol: Se # 11    coordinates: [  0.476407330000000,  0.750000000000000,  0.411814460000000 ]    mass: 78.960000  - symbol: Se # 12    coordinates: [  0.976407330000000,  0.750000000000000,  0.088185540000000 ]    mass: 78.960000  - symbol: Se # 13    coordinates: [  0.636500740000000,  0.923766360000000,  0.025027720000000 ]    mass: 78.960000  - symbol: Se # 14    coordinates: [  0.363499260000000,  0.423766360000000,  0.974972280000000 ]    mass: 78.960000  - symbol: Se # 15    coordinates: [  0.863499260000000,  0.076233640000000,  0.525027720000000 ]    mass: 78.960000  - symbol: Se # 16    coordinates: [  0.136500740000000,  0.576233640000000,  0.474972280000000 ]    mass: 78.960000  - symbol: Se # 17    coordinates: [  0.811676490000000,  0.750000000000000,  0.749473410000000 ]    mass: 78.960000  - symbol: Se # 18    coordinates: [  0.311676490000000,  0.750000000000000,  0.750526590000000 ]    mass: 78.960000  - symbol: Se # 19    coordinates: [  0.688323510000000,  0.250000000000000,  0.249473410000000 ]    mass: 78.960000  - symbol: Se # 20    coordinates: [  0.188323510000000,  0.250000000000000,  0.250526590000000 ]    mass: 78.960000  - symbol: Rb # 21    coordinates: [  0.655455840000000,  0.250000000000000,  0.916365300000000 ]    mass: 85.467800  - symbol: Rb # 22    coordinates: [  0.155455840000000,  0.250000000000000,  0.583634700000000 ]    mass: 85.467800  - symbol: Rb # 23    coordinates: [  0.844544160000000,  0.750000000000000,  0.416365300000000 ]    mass: 85.467800  - symbol: Rb # 24    coordinates: [  0.344544160000000,  0.750000000000000,  0.083634700000000 ]    mass: 85.467800  - symbol: Rb # 25    coordinates: [  0.059259180000000,  0.956762640000000,  0.809021920000000 ]    mass: 85.467800  - symbol: Rb # 26    coordinates: [  0.559259180000000,  0.543237360000000,  0.690978080000000 ]    mass: 85.467800  - symbol: Rb # 27    coordinates: [  0.440740820000000,  0.043237360000000,  0.309021920000000 ]    mass: 85.467800  - symbol: Rb # 28    coordinates: [  0.940740820000000,  0.456762640000000,  0.190978080000000 ]    mass: 85.467800  - symbol: Rb # 29    coordinates: [  0.940740820000000,  0.043237360000000,  0.190978080000000 ]    mass: 85.467800  - symbol: Rb # 30    coordinates: [  0.440740820000000,  0.456762640000000,  0.309021920000000 ]    mass: 85.467800  - symbol: Rb # 31    coordinates: [  0.559259180000000,  0.956762640000000,  0.690978080000000 ]    mass: 85.467800  - symbol: Rb # 32    coordinates: [  0.059259180000000,  0.543237360000000,  0.809021920000000 ]    mass: 85.467800  reciprocal_lattice: # without 2pi  - [     0.104708705788700,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.088693430799893,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.098381728491078 ] # c*unit_cell:  lattice:  - [     9.550304270000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.274792180000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.164489030000000 ] # c  points:  - symbol: As # 1    coordinates: [  0.762081190000000,  0.750000000000000,  0.973712420000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 2    coordinates: [  0.237918810000000,  0.250000000000000,  0.026287580000000 ]    mass: 74.921600    reduced_to: 2  - symbol: As # 3    coordinates: [  0.737918810000000,  0.250000000000000,  0.473712420000000 ]    mass: 74.921600    reduced_to: 3  - symbol: As # 4    coordinates: [  0.262081190000000,  0.750000000000000,  0.526287580000000 ]    mass: 74.921600    reduced_to: 4  - symbol: Se # 5    coordinates: [  0.363499260000000,  0.076233640000000,  0.974972280000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 6    coordinates: [  0.863499260000000,  0.423766360000000,  0.525027720000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 7    coordinates: [  0.136500740000000,  0.923766360000000,  0.474972280000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 8    coordinates: [  0.636500740000000,  0.576233640000000,  0.025027720000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Se # 9    coordinates: [  0.023592670000000,  0.250000000000000,  0.911814460000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 10    coordinates: [  0.523592670000000,  0.250000000000000,  0.588185540000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 11    coordinates: [  0.476407330000000,  0.750000000000000,  0.411814460000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 12    coordinates: [  0.976407330000000,  0.750000000000000,  0.088185540000000 ]    mass: 78.960000    reduced_to: 12  - symbol: Se # 13    coordinates: [  0.636500740000000,  0.923766360000000,  0.025027720000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 14    coordinates: [  0.363499260000000,  0.423766360000000,  0.974972280000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 15    coordinates: [  0.863499260000000,  0.076233640000000,  0.525027720000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 16    coordinates: [  0.136500740000000,  0.576233640000000,  0.474972280000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 17    coordinates: [  0.811676490000000,  0.750000000000000,  0.749473410000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.311676490000000,  0.750000000000000,  0.750526590000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 19    coordinates: [  0.688323510000000,  0.250000000000000,  0.249473410000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.188323510000000,  0.250000000000000,  0.250526590000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Rb # 21    coordinates: [  0.655455840000000,  0.250000000000000,  0.916365300000000 ]    mass: 85.467800    reduced_to: 21  - symbol: Rb # 22    coordinates: [  0.155455840000000,  0.250000000000000,  0.583634700000000 ]    mass: 85.467800    reduced_to: 22  - symbol: Rb # 23    coordinates: [  0.844544160000000,  0.750000000000000,  0.416365300000000 ]    mass: 85.467800    reduced_to: 23  - symbol: Rb # 24    coordinates: [  0.344544160000000,  0.750000000000000,  0.083634700000000 ]    mass: 85.467800    reduced_to: 24  - symbol: Rb # 25    coordinates: [  0.059259180000000,  0.956762640000000,  0.809021920000000 ]    mass: 85.467800    reduced_to: 25  - symbol: Rb # 26    coordinates: [  0.559259180000000,  0.543237360000000,  0.690978080000000 ]    mass: 85.467800    reduced_to: 26  - symbol: Rb # 27    coordinates: [  0.440740820000000,  0.043237360000000,  0.309021920000000 ]    mass: 85.467800    reduced_to: 27  - symbol: Rb # 28    coordinates: [  0.940740820000000,  0.456762640000000,  0.190978080000000 ]    mass: 85.467800    reduced_to: 28  - symbol: Rb # 29    coordinates: [  0.940740820000000,  0.043237360000000,  0.190978080000000 ]    mass: 85.467800    reduced_to: 29  - symbol: Rb # 30    coordinates: [  0.440740820000000,  0.456762640000000,  0.309021920000000 ]    mass: 85.467800    reduced_to: 30  - symbol: Rb # 31    coordinates: [  0.559259180000000,  0.956762640000000,  0.690978080000000 ]    mass: 85.467800    reduced_to: 31  - symbol: Rb # 32    coordinates: [  0.059259180000000,  0.543237360000000,  0.809021920000000 ]    mass: 85.467800    reduced_to: 32supercell:  lattice:  - [    19.100608540000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.274792180000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.328978060000001 ] # c  points:  - symbol: As # 1    coordinates: [  0.381040595000000,  0.750000000000000,  0.486856210000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 2    coordinates: [  0.881040595000000,  0.750000000000000,  0.486856210000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 3    coordinates: [  0.381040595000000,  0.750000000000000,  0.986856210000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 4    coordinates: [  0.881040595000000,  0.750000000000000,  0.986856210000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 5    coordinates: [  0.118959405000000,  0.250000000000000,  0.013143790000000 ]    mass: 74.921600    reduced_to: 5  - symbol: As # 6    coordinates: [  0.618959405000000,  0.250000000000000,  0.013143790000000 ]    mass: 74.921600    reduced_to: 5  - symbol: As # 7    coordinates: [  0.118959405000000,  0.250000000000000,  0.513143790000000 ]    mass: 74.921600    reduced_to: 5  - symbol: As # 8    coordinates: [  0.618959405000000,  0.250000000000000,  0.513143790000000 ]    mass: 74.921600    reduced_to: 5  - symbol: As # 9    coordinates: [  0.368959405000000,  0.250000000000000,  0.236856210000000 ]    mass: 74.921600    reduced_to: 9  - symbol: As # 10    coordinates: [  0.868959405000000,  0.250000000000000,  0.236856210000000 ]    mass: 74.921600    reduced_to: 9  - symbol: As # 11    coordinates: [  0.368959405000000,  0.250000000000000,  0.736856210000000 ]    mass: 74.921600    reduced_to: 9  - symbol: As # 12    coordinates: [  0.868959405000000,  0.250000000000000,  0.736856210000000 ]    mass: 74.921600    reduced_to: 9  - symbol: As # 13    coordinates: [  0.131040595000000,  0.750000000000000,  0.263143790000000 ]    mass: 74.921600    reduced_to: 13  - symbol: As # 14    coordinates: [  0.631040595000000,  0.750000000000000,  0.263143790000000 ]    mass: 74.921600    reduced_to: 13  - symbol: As # 15    coordinates: [  0.131040595000000,  0.750000000000000,  0.763143790000000 ]    mass: 74.921600    reduced_to: 13  - symbol: As # 16    coordinates: [  0.631040595000000,  0.750000000000000,  0.763143790000000 ]    mass: 74.921600    reduced_to: 13  - symbol: Se # 17    coordinates: [  0.181749630000000,  0.076233640000000,  0.487486140000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.681749630000000,  0.076233640000000,  0.487486140000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 19    coordinates: [  0.181749630000000,  0.076233640000000,  0.987486140000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 20    coordinates: [  0.681749630000000,  0.076233640000000,  0.987486140000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 21    coordinates: [  0.431749630000000,  0.423766360000000,  0.262513860000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.931749630000000,  0.423766360000000,  0.262513860000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 23    coordinates: [  0.431749630000000,  0.423766360000000,  0.762513860000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 24    coordinates: [  0.931749630000000,  0.423766360000000,  0.762513860000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 25    coordinates: [  0.068250370000000,  0.923766360000000,  0.237486140000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.568250370000000,  0.923766360000000,  0.237486140000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 27    coordinates: [  0.068250370000000,  0.923766360000000,  0.737486140000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 28    coordinates: [  0.568250370000000,  0.923766360000000,  0.737486140000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 29    coordinates: [  0.318250370000000,  0.576233640000000,  0.012513860000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 30    coordinates: [  0.818250370000000,  0.576233640000000,  0.012513860000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 31    coordinates: [  0.318250370000000,  0.576233640000000,  0.512513860000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 32    coordinates: [  0.818250370000000,  0.576233640000000,  0.512513860000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 33    coordinates: [  0.011796335000000,  0.250000000000000,  0.455907230000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 34    coordinates: [  0.511796335000000,  0.250000000000000,  0.455907230000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 35    coordinates: [  0.011796335000000,  0.250000000000000,  0.955907230000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 36    coordinates: [  0.511796335000000,  0.250000000000000,  0.955907230000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 37    coordinates: [  0.261796335000000,  0.250000000000000,  0.294092770000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 38    coordinates: [  0.761796335000000,  0.250000000000000,  0.294092770000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 39    coordinates: [  0.261796335000000,  0.250000000000000,  0.794092770000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 40    coordinates: [  0.761796335000000,  0.250000000000000,  0.794092770000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 41    coordinates: [  0.238203665000000,  0.750000000000000,  0.205907230000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 42    coordinates: [  0.738203665000000,  0.750000000000000,  0.205907230000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 43    coordinates: [  0.238203665000000,  0.750000000000000,  0.705907230000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 44    coordinates: [  0.738203665000000,  0.750000000000000,  0.705907230000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 45    coordinates: [  0.488203665000000,  0.750000000000000,  0.044092770000000 ]    mass: 78.960000    reduced_to: 45  - symbol: Se # 46    coordinates: [  0.988203665000000,  0.750000000000000,  0.044092770000000 ]    mass: 78.960000    reduced_to: 45  - symbol: Se # 47    coordinates: [  0.488203665000000,  0.750000000000000,  0.544092770000000 ]    mass: 78.960000    reduced_to: 45  - symbol: Se # 48    coordinates: [  0.988203665000000,  0.750000000000000,  0.544092770000000 ]    mass: 78.960000    reduced_to: 45  - symbol: Se # 49    coordinates: [  0.318250370000000,  0.923766360000000,  0.012513860000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 50    coordinates: [  0.818250370000000,  0.923766360000000,  0.012513860000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 51    coordinates: [  0.318250370000000,  0.923766360000000,  0.512513860000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 52    coordinates: [  0.818250370000000,  0.923766360000000,  0.512513860000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 53    coordinates: [  0.181749630000000,  0.423766360000000,  0.487486140000000 ]    mass: 78.960000    reduced_to: 53  - symbol: Se # 54    coordinates: [  0.681749630000000,  0.423766360000000,  0.487486140000000 ]    mass: 78.960000    reduced_to: 53  - symbol: Se # 55    coordinates: [  0.181749630000000,  0.423766360000000,  0.987486140000000 ]    mass: 78.960000    reduced_to: 53  - symbol: Se # 56    coordinates: [  0.681749630000000,  0.423766360000000,  0.987486140000000 ]    mass: 78.960000    reduced_to: 53  - symbol: Se # 57    coordinates: [  0.431749630000000,  0.076233640000000,  0.262513860000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Se # 58    coordinates: [  0.931749630000000,  0.076233640000000,  0.262513860000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Se # 59    coordinates: [  0.431749630000000,  0.076233640000000,  0.762513860000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Se # 60    coordinates: [  0.931749630000000,  0.076233640000000,  0.762513860000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Se # 61    coordinates: [  0.068250370000000,  0.576233640000000,  0.237486140000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 62    coordinates: [  0.568250370000000,  0.576233640000000,  0.237486140000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 63    coordinates: [  0.068250370000000,  0.576233640000000,  0.737486140000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 64    coordinates: [  0.568250370000000,  0.576233640000000,  0.737486140000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 65    coordinates: [  0.405838245000000,  0.750000000000000,  0.374736705000000 ]    mass: 78.960000    reduced_to: 65  - 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