# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ded23aad-7159-48b5-b1ac-78191c2cb83c/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 RbPt2Se3 / R-3m (166) / materials id 14797](https://mdr.nims.go.jp/datasets/b0668a56-56f5-41cf-891b-b87f7204e1b7)

## 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: "R-3m"  number: 166  Hall_symbol: "-R 3 2\""primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     3.715203000000003,     2.144973449999998,     6.701553236666659 ] # a  - [    -3.715202999999996,     2.144973449999998,     6.701553236666659 ] # b  - [     0.000000000000004,    -4.289946900000001,     6.701553236666659 ] # c  points:  - symbol: Se # 1    coordinates: [  0.768431070000000,  0.281428960000001,  0.768431070000000 ]    mass: 78.960000  - symbol: Se # 2    coordinates: [  0.281428970000000,  0.768431060000001,  0.768431070000000 ]    mass: 78.960000  - symbol: Se # 3    coordinates: [  0.768431070000000,  0.768431060000001,  0.281428970000000 ]    mass: 78.960000  - symbol: Se # 4    coordinates: [  0.718571030000000,  0.231568930000000,  0.231568930000000 ]    mass: 78.960000  - symbol: Se # 5    coordinates: [  0.231568930000000,  0.718571030000000,  0.231568930000000 ]    mass: 78.960000  - symbol: Se # 6    coordinates: [  0.231568930000000,  0.231568930000000,  0.718571030000000 ]    mass: 78.960000  - symbol: Rb # 7    coordinates: [  0.800694570000000,  0.800694560000000,  0.800694570000000 ]    mass: 85.467800  - symbol: Rb # 8    coordinates: [  0.199305440000000,  0.199305440000001,  0.199305440000000 ]    mass: 85.467800  - symbol: Pt # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 195.084000  - symbol: Pt # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 195.084000  - symbol: Pt # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 195.084000  - symbol: Pt # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 195.084000  reciprocal_lattice: # without 2pi  - [     0.134582148001065,     0.077701039454202,     0.049739712804122 ] # a*  - [    -0.134582148001065,     0.077701039454202,     0.049739712804122 ] # b*  - [    -0.000000000000000,    -0.155402078908405,     0.049739712804122 ] # c*unit_cell:  lattice:  - [     7.430406000000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.715203000000000,     6.434920350000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.104659710000000 ] # c  points:  - symbol: Se # 1    coordinates: [  0.495667370000000,  0.504332630000000,  0.272763700000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 2    coordinates: [  0.008665270000000,  0.504332630000000,  0.272763700000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Se # 3    coordinates: [  0.495667370000000,  0.991334730000000,  0.272763700000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 4    coordinates: [  0.658001400000000,  0.829000700000000,  0.060569630000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 5    coordinates: [  0.170999300000000,  0.829000700000000,  0.060569630000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 6    coordinates: [  0.170999300000000,  0.341998600000000,  0.060569630000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 7    coordinates: [  0.162334030000000,  0.837665970000000,  0.606097030000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 8    coordinates: [  0.675331930000000,  0.837665970000000,  0.606097030000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Se # 9    coordinates: [  0.162334030000000,  0.324668070000000,  0.606097030000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 10    coordinates: [  0.324668070000000,  0.162334030000000,  0.393902970000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 11    coordinates: [  0.837665970000000,  0.162334030000000,  0.393902970000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 12    coordinates: [  0.837665970000000,  0.675331930000000,  0.393902970000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 13    coordinates: [  0.829000700000000,  0.170999300000000,  0.939430370000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 14    coordinates: [  0.341998600000000,  0.170999300000000,  0.939430370000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Se # 15    coordinates: [  0.829000700000000,  0.658001400000000,  0.939430370000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 16    coordinates: [  0.991334730000000,  0.495667370000000,  0.727236300000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 17    coordinates: [  0.504332630000000,  0.495667370000000,  0.727236300000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 18    coordinates: [  0.504332630000000,  0.008665270000000,  0.727236300000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Rb # 19    coordinates: [  0.666666670000000,  0.333333330000000,  0.134027900000000 ]    mass: 85.467800    reduced_to: 19  - symbol: Rb # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.199305440000000 ]    mass: 85.467800    reduced_to: 20  - symbol: Rb # 21    coordinates: [  0.333333330000000,  0.666666670000000,  0.467361230000000 ]    mass: 85.467800    reduced_to: 19  - symbol: Rb # 22    coordinates: [  0.666666670000000,  0.333333330000000,  0.532638770000000 ]    mass: 85.467800    reduced_to: 20  - symbol: Rb # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.800694560000000 ]    mass: 85.467800    reduced_to: 19  - symbol: Rb # 24    coordinates: [  0.333333330000000,  0.666666670000000,  0.865972100000000 ]    mass: 85.467800    reduced_to: 20  - symbol: Pt # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 25  - symbol: Pt # 26    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 26  - symbol: Pt # 27    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 27  - symbol: Pt # 28    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 28  - symbol: Pt # 29    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 195.084000    reduced_to: 25  - symbol: Pt # 30    coordinates: [  0.166666670000000,  0.833333330000000,  0.333333330000000 ]    mass: 195.084000    reduced_to: 26  - symbol: Pt # 31    coordinates: [  0.166666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 195.084000    reduced_to: 27  - symbol: Pt # 32    coordinates: [  0.666666670000000,  0.833333330000000,  0.333333330000000 ]    mass: 195.084000    reduced_to: 28  - symbol: Pt # 33    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 195.084000    reduced_to: 25  - symbol: Pt # 34    coordinates: [  0.833333330000000,  0.166666670000000,  0.666666670000000 ]    mass: 195.084000    reduced_to: 26  - symbol: Pt # 35    coordinates: [  0.833333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 195.084000    reduced_to: 27  - symbol: Pt # 36    coordinates: [  0.333333330000000,  0.166666670000000,  0.666666670000000 ]    mass: 195.084000    reduced_to: 28supercell:  lattice:  - [    14.860811999999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -7.430406000000000,    12.869840699999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.104659710000000 ] # c  points:  - symbol: Se # 1    coordinates: [  0.247833685000000,  0.252166315000000,  0.272763700000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 2    coordinates: [  0.747833685000000,  0.252166315000000,  0.272763700000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 3    coordinates: [  0.247833685000000,  0.752166315000000,  0.272763700000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 4    coordinates: [  0.747833685000000,  0.752166315000000,  0.272763700000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 5    coordinates: [  0.004332635000000,  0.252166315000000,  0.272763700000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 6    coordinates: [  0.504332635000000,  0.252166315000000,  0.272763700000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 7    coordinates: [  0.004332635000000,  0.752166315000000,  0.272763700000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 8    coordinates: [  0.504332635000000,  0.752166315000000,  0.272763700000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 9    coordinates: [  0.247833685000000,  0.495667365000000,  0.272763700000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 10    coordinates: [  0.747833685000000,  0.495667365000000,  0.272763700000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 11    coordinates: [  0.247833685000000,  0.995667365000000,  0.272763700000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 12    coordinates: [  0.747833685000000,  0.995667365000000,  0.272763700000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 13    coordinates: [  0.329000700000000,  0.414500350000000,  0.060569630000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 14    coordinates: [  0.829000700000000,  0.414500350000000,  0.060569630000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 15    coordinates: [  0.329000700000000,  0.914500350000000,  0.060569630000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 16    coordinates: [  0.829000700000000,  0.914500350000000,  0.060569630000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 17    coordinates: [  0.085499650000000,  0.414500350000000,  0.060569630000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.585499650000000,  0.414500350000000,  0.060569630000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 19    coordinates: [  0.085499650000000,  0.914500350000000,  0.060569630000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 20    coordinates: [  0.585499650000000,  0.914500350000000,  0.060569630000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 21    coordinates: [  0.085499650000000,  0.170999300000000,  0.060569630000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.585499650000000,  0.170999300000000,  0.060569630000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 23    coordinates: [  0.085499650000000,  0.670999300000000,  0.060569630000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 24    coordinates: [  0.585499650000000,  0.670999300000000,  0.060569630000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 25    coordinates: [  0.081167015000000,  0.418832985000000,  0.606097030000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 26    coordinates: [  0.581167015000000,  0.418832985000000,  0.606097030000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 27    coordinates: [  0.081167015000000,  0.918832985000000,  0.606097030000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 28    coordinates: [  0.581167015000000,  0.918832985000000,  0.606097030000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 29    coordinates: [  0.337665965000000,  0.418832985000000,  0.606097030000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 30    coordinates: [  0.837665965000000,  0.418832985000000,  0.606097030000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 31    coordinates: [  0.337665965000000,  0.918832985000000,  0.606097030000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 32    coordinates: [  0.837665965000000,  0.918832985000000,  0.606097030000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 33    coordinates: [  0.081167015000000,  0.162334035000000,  0.606097030000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 34    coordinates: [  0.581167015000000,  0.162334035000000,  0.606097030000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 35    coordinates: [  0.081167015000000,  0.662334035000000,  0.606097030000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 36    coordinates: [  0.581167015000000,  0.662334035000000,  0.606097030000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 37    coordinates: [  0.162334035000000,  0.081167015000000,  0.393902970000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 38    coordinates: [  0.662334035000000,  0.081167015000000,  0.393902970000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 39    coordinates: [  0.162334035000000,  0.581167015000000,  0.393902970000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 40    coordinates: [  0.662334035000000,  0.581167015000000,  0.393902970000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 41    coordinates: [  0.418832985000000,  0.081167015000000,  0.393902970000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 42    coordinates: [  0.918832985000000,  0.081167015000000,  0.393902970000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 43    coordinates: [  0.418832985000000,  0.581167015000000,  0.393902970000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 44    coordinates: [  0.918832985000000,  0.581167015000000,  0.393902970000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 45    coordinates: [  0.418832985000000,  0.337665965000000,  0.393902970000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 46    coordinates: [  0.918832985000000,  0.337665965000000,  0.393902970000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 47    coordinates: [  0.418832985000000,  0.837665965000000,  0.393902970000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 48    coordinates: [  0.918832985000000,  0.837665965000000,  0.393902970000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 49    coordinates: [  0.414500350000000,  0.085499650000000,  0.939430370000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 50    coordinates: [  0.914500350000000,  0.085499650000000,  0.939430370000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 51    coordinates: [  0.414500350000000,  0.585499650000000,  0.939430370000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 52    coordinates: [  0.914500350000000,  0.585499650000000,  0.939430370000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 53    coordinates: [  0.170999300000000,  0.085499650000000,  0.939430370000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 54    coordinates: [  0.670999300000000,  0.085499650000000,  0.939430370000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 55    coordinates: [  0.170999300000000,  0.585499650000000,  0.939430370000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 56    coordinates: [  0.670999300000000,  0.585499650000000,  0.939430370000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 57    coordinates: [  0.414500350000000,  0.329000700000000,  0.939430370000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 58    coordinates: [  0.914500350000000,  0.329000700000000,  0.939430370000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 59    coordinates: [  0.414500350000000,  0.829000700000000,  0.939430370000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 60    coordinates: [  0.914500350000000,  0.829000700000000,  0.939430370000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 61    coordinates: [  0.495667365000000,  0.247833685000000,  0.727236300000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 62    coordinates: [  0.995667365000000,  0.247833685000000,  0.727236300000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 63    coordinates: [  0.495667365000000,  0.747833685000000,  0.727236300000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 64    coordinates: [  0.995667365000000,  0.747833685000000,  0.727236300000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 65    coordinates: [  0.252166315000000,  0.247833685000000,  0.727236300000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 66    coordinates: [  0.752166315000000,  0.247833685000000,  0.727236300000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 67    coordinates: [  0.252166315000000,  0.747833685000000,  0.727236300000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 68    coordinates: [  0.752166315000000,  0.747833685000000,  0.727236300000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 69    coordinates: [  0.252166315000000,  0.004332635000000,  0.727236300000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 70    coordinates: [  0.752166315000000,  0.004332635000000,  0.727236300000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 71    coordinates: [  0.252166315000000,  0.504332635000000,  0.727236300000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 72    coordinates: [  0.752166315000000,  0.504332635000000,  0.727236300000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Rb # 73    coordinates: [  0.333333335000000,  0.166666665000000,  0.134027900000000 ]    mass: 85.467800    reduced_to: 73  - symbol: Rb # 74    coordinates: [  0.833333335000000,  0.166666665000000,  0.134027900000000 ]    mass: 85.467800    reduced_to: 73  - symbol: Rb # 75    coordinates: [  0.333333335000000,  0.666666665000000,  0.134027900000000 ]    mass: 85.467800    reduced_to: 73  - symbol: Rb # 76    coordinates: [  0.833333335000000,  0.666666665000000,  0.134027900000000 ]    mass: 85.467800    reduced_to: 73  - symbol: Rb # 77    coordinates: [  0.000000000000000,  0.000000000000000,  0.199305440000000 ]    mass: 85.467800    reduced_to: 77  - 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