# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a69372d0-57fd-4108-8086-38a5b16612c5/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 Ba2GeS4 / Pnma (62) / materials id 540805](https://mdr.nims.go.jp/datasets/1eecd4e0-b13e-4842-9847-5fde574e13dc)

## 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,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     8.907251510000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.784120870000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.318626840000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.376451280000000,  0.750000000000000,  0.922647170000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.623548720000000,  0.250000000000000,  0.077352830000000 ]    mass: 137.327000  - symbol: Ba # 3    coordinates: [  0.876451280000000,  0.750000000000000,  0.577352830000000 ]    mass: 137.327000  - symbol: Ba # 4    coordinates: [  0.123548720000000,  0.250000000000000,  0.422647170000000 ]    mass: 137.327000  - symbol: Ba # 5    coordinates: [  0.016834950000000,  0.750000000000000,  0.169388060000000 ]    mass: 137.327000  - symbol: Ba # 6    coordinates: [  0.983165050000000,  0.250000000000000,  0.830611940000000 ]    mass: 137.327000  - symbol: Ba # 7    coordinates: [  0.516834950000000,  0.750000000000000,  0.330611940000000 ]    mass: 137.327000  - symbol: Ba # 8    coordinates: [  0.483165050000000,  0.250000000000000,  0.669388060000000 ]    mass: 137.327000  - symbol: Ge # 9    coordinates: [  0.773519290000000,  0.750000000000000,  0.923913610000000 ]    mass: 72.640000  - symbol: Ge # 10    coordinates: [  0.226480710000000,  0.250000000000000,  0.076086390000000 ]    mass: 72.640000  - symbol: Ge # 11    coordinates: [  0.273519290000000,  0.750000000000000,  0.576086390000000 ]    mass: 72.640000  - symbol: Ge # 12    coordinates: [  0.726480710000000,  0.250000000000000,  0.423913610000000 ]    mass: 72.640000  - symbol: S  # 13    coordinates: [  0.019076070000000,  0.750000000000000,  0.906146260000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.980923930000000,  0.250000000000000,  0.093853740000000 ]    mass: 32.065000  - symbol: S  # 15    coordinates: [  0.519076070000000,  0.750000000000000,  0.593853740000000 ]    mass: 32.065000  - symbol: S  # 16    coordinates: [  0.480923930000000,  0.250000000000000,  0.406146260000000 ]    mass: 32.065000  - symbol: S  # 17    coordinates: [  0.684073330000000,  0.750000000000000,  0.092197530000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.315926670000000,  0.250000000000000,  0.907802470000000 ]    mass: 32.065000  - symbol: S  # 19    coordinates: [  0.184073330000000,  0.750000000000000,  0.407802470000000 ]    mass: 32.065000  - symbol: S  # 20    coordinates: [  0.815926670000000,  0.250000000000000,  0.592197530000000 ]    mass: 32.065000  - symbol: S  # 21    coordinates: [  0.674308100000000,  0.015610480000000,  0.852421950000000 ]    mass: 32.065000  - symbol: S  # 22    coordinates: [  0.325691900000000,  0.515610480000000,  0.147578050000000 ]    mass: 32.065000  - symbol: S  # 23    coordinates: [  0.174308100000000,  0.484389520000000,  0.647578050000000 ]    mass: 32.065000  - symbol: S  # 24    coordinates: [  0.825691900000000,  0.984389520000000,  0.352421950000000 ]    mass: 32.065000  - symbol: S  # 25    coordinates: [  0.325691900000000,  0.984389520000000,  0.147578050000000 ]    mass: 32.065000  - symbol: S  # 26    coordinates: [  0.674308100000000,  0.484389520000000,  0.852421950000000 ]    mass: 32.065000  - symbol: S  # 27    coordinates: [  0.825691900000000,  0.515610480000000,  0.352421950000000 ]    mass: 32.065000  - symbol: S  # 28    coordinates: [  0.174308100000000,  0.015610480000000,  0.647578050000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.112268077181532,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.147403034108972,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.081177879076009 ] # c*unit_cell:  lattice:  - [     8.907251510000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.784120870000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.318626840000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.376451280000000,  0.750000000000000,  0.922647170000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.623548720000000,  0.250000000000000,  0.077352830000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.876451280000000,  0.750000000000000,  0.577352830000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.123548720000000,  0.250000000000000,  0.422647170000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.016834950000000,  0.750000000000000,  0.169388060000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.983165050000000,  0.250000000000000,  0.830611940000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 7    coordinates: [  0.516834950000000,  0.750000000000000,  0.330611940000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.483165050000000,  0.250000000000000,  0.669388060000000 ]    mass: 137.327000    reduced_to: 8  - symbol: Ge # 9    coordinates: [  0.773519290000000,  0.750000000000000,  0.923913610000000 ]    mass: 72.640000    reduced_to: 9  - symbol: Ge # 10    coordinates: [  0.226480710000000,  0.250000000000000,  0.076086390000000 ]    mass: 72.640000    reduced_to: 10  - symbol: Ge # 11    coordinates: [  0.273519290000000,  0.750000000000000,  0.576086390000000 ]    mass: 72.640000    reduced_to: 11  - symbol: Ge # 12    coordinates: [  0.726480710000000,  0.250000000000000,  0.423913610000000 ]    mass: 72.640000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.019076070000000,  0.750000000000000,  0.906146260000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.980923930000000,  0.250000000000000,  0.093853740000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.519076070000000,  0.750000000000000,  0.593853740000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.480923930000000,  0.250000000000000,  0.406146260000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 17    coordinates: [  0.684073330000000,  0.750000000000000,  0.092197530000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.315926670000000,  0.250000000000000,  0.907802470000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.184073330000000,  0.750000000000000,  0.407802470000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.815926670000000,  0.250000000000000,  0.592197530000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.674308100000000,  0.015610480000000,  0.852421950000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.325691900000000,  0.515610480000000,  0.147578050000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 23    coordinates: [  0.174308100000000,  0.484389520000000,  0.647578050000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.825691900000000,  0.984389520000000,  0.352421950000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 25    coordinates: [  0.325691900000000,  0.984389520000000,  0.147578050000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.674308100000000,  0.484389520000000,  0.852421950000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 27    coordinates: [  0.825691900000000,  0.515610480000000,  0.352421950000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.174308100000000,  0.015610480000000,  0.647578050000000 ]    mass: 32.065000    reduced_to: 28supercell:  lattice:  - [    17.814503020000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.568241739999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.318626840000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.188225640000000,  0.375000000000000,  0.922647170000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.688225640000000,  0.375000000000000,  0.922647170000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.188225640000000,  0.875000000000000,  0.922647170000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 4    coordinates: [  0.688225640000000,  0.875000000000000,  0.922647170000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 5    coordinates: [  0.311774360000000,  0.125000000000000,  0.077352830000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.811774360000000,  0.125000000000000,  0.077352830000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 7    coordinates: [  0.311774360000000,  0.625000000000000,  0.077352830000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 8    coordinates: [  0.811774360000000,  0.625000000000000,  0.077352830000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 9    coordinates: [  0.438225640000000,  0.375000000000000,  0.577352830000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 10    coordinates: [  0.938225640000000,  0.375000000000000,  0.577352830000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 11    coordinates: [  0.438225640000000,  0.875000000000000,  0.577352830000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 12    coordinates: [  0.938225640000000,  0.875000000000000,  0.577352830000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 13    coordinates: [  0.061774360000000,  0.125000000000000,  0.422647170000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 14    coordinates: [  0.561774360000000,  0.125000000000000,  0.422647170000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 15    coordinates: [  0.061774360000000,  0.625000000000000,  0.422647170000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 16    coordinates: [  0.561774360000000,  0.625000000000000,  0.422647170000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 17    coordinates: [  0.008417475000000,  0.375000000000000,  0.169388060000000 ]    mass: 137.327000    reduced_to: 17  - symbol: Ba # 18    coordinates: [  0.508417475000000,  0.375000000000000,  0.169388060000000 ]    mass: 137.327000    reduced_to: 17  - symbol: Ba # 19    coordinates: [  0.008417475000000,  0.875000000000000,  0.169388060000000 ]    mass: 137.327000    reduced_to: 17  - symbol: Ba # 20    coordinates: [  0.508417475000000,  0.875000000000000,  0.169388060000000 ]    mass: 137.327000    reduced_to: 17  - symbol: Ba # 21    coordinates: [  0.491582525000000,  0.125000000000000,  0.830611940000000 ]    mass: 137.327000    reduced_to: 21  - symbol: Ba # 22    coordinates: [  0.991582525000000,  0.125000000000000,  0.830611940000000 ]    mass: 137.327000    reduced_to: 21  - symbol: Ba # 23    coordinates: [  0.491582525000000,  0.625000000000000,  0.830611940000000 ]    mass: 137.327000    reduced_to: 21  - symbol: Ba # 24    coordinates: [  0.991582525000000,  0.625000000000000,  0.830611940000000 ]    mass: 137.327000    reduced_to: 21  - symbol: Ba # 25    coordinates: [  0.258417475000000,  0.375000000000000,  0.330611940000000 ]    mass: 137.327000    reduced_to: 25  - symbol: Ba # 26    coordinates: [  0.758417475000000,  0.375000000000000,  0.330611940000000 ]    mass: 137.327000    reduced_to: 25  - symbol: Ba # 27    coordinates: [  0.258417475000000,  0.875000000000000,  0.330611940000000 ]    mass: 137.327000    reduced_to: 25  - symbol: Ba # 28    coordinates: [  0.758417475000000,  0.875000000000000,  0.330611940000000 ]    mass: 137.327000    reduced_to: 25  - symbol: Ba # 29    coordinates: [  0.241582525000000,  0.125000000000000,  0.669388060000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ba # 30    coordinates: [  0.741582525000000,  0.125000000000000,  0.669388060000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ba # 31    coordinates: [  0.241582525000000,  0.625000000000000,  0.669388060000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ba # 32    coordinates: [  0.741582525000000,  0.625000000000000,  0.669388060000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ge # 33    coordinates: [  0.386759645000000,  0.375000000000000,  0.923913610000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 34    coordinates: [  0.886759645000000,  0.375000000000000,  0.923913610000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 35    coordinates: [  0.386759645000000,  0.875000000000000,  0.923913610000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 36    coordinates: [  0.886759645000000,  0.875000000000000,  0.923913610000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 37    coordinates: [  0.113240355000000,  0.125000000000000,  0.076086390000000 ]    mass: 72.640000    reduced_to: 37  - symbol: Ge # 38    coordinates: [  0.613240355000000,  0.125000000000000,  0.076086390000000 ]    mass: 72.640000    reduced_to: 37  - symbol: Ge # 39    coordinates: [  0.113240355000000,  0.625000000000000,  0.076086390000000 ]    mass: 72.640000    reduced_to: 37  - symbol: Ge # 40    coordinates: [  0.613240355000000,  0.625000000000000,  0.076086390000000 ]    mass: 72.640000    reduced_to: 37  - symbol: Ge # 41    coordinates: [  0.136759645000000,  0.375000000000000,  0.576086390000000 ]    mass: 72.640000    reduced_to: 41  - symbol: Ge # 42    coordinates: [  0.636759645000000,  0.375000000000000,  0.576086390000000 ]    mass: 72.640000    reduced_to: 41  - symbol: Ge # 43    coordinates: [  0.136759645000000,  0.875000000000000,  0.576086390000000 ]    mass: 72.640000    reduced_to: 41  - symbol: Ge # 44    coordinates: [  0.636759645000000,  0.875000000000000,  0.576086390000000 ]    mass: 72.640000    reduced_to: 41  - symbol: Ge # 45    coordinates: [  0.363240355000000,  0.125000000000000,  0.423913610000000 ]    mass: 72.640000    reduced_to: 45  - symbol: Ge # 46    coordinates: [  0.863240355000000,  0.125000000000000,  0.423913610000000 ]    mass: 72.640000    reduced_to: 45  - symbol: Ge # 47    coordinates: [  0.363240355000000,  0.625000000000000,  0.423913610000000 ]    mass: 72.640000    reduced_to: 45  - symbol: Ge # 48    coordinates: [  0.863240355000000,  0.625000000000000,  0.423913610000000 ]    mass: 72.640000    reduced_to: 45  - symbol: S  # 49    coordinates: [  0.009538035000000,  0.375000000000000,  0.906146260000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.509538035000000,  0.375000000000000,  0.906146260000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 51    coordinates: [  0.009538035000000,  0.875000000000000,  0.906146260000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 52    coordinates: [  0.509538035000000,  0.875000000000000,  0.906146260000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 53    coordinates: [  0.490461965000000,  0.125000000000000,  0.093853740000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 54    coordinates: [  0.990461965000000,  0.125000000000000,  0.093853740000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 55    coordinates: [  0.490461965000000,  0.625000000000000,  0.093853740000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 56    coordinates: [  0.990461965000000,  0.625000000000000,  0.093853740000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 57    coordinates: [  0.259538035000000,  0.375000000000000,  0.593853740000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 58    coordinates: [  0.759538035000000,  0.375000000000000,  0.593853740000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 59    coordinates: [  0.259538035000000,  0.875000000000000,  0.593853740000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 60    coordinates: [  0.759538035000000,  0.875000000000000,  0.593853740000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 61    coordinates: [  0.240461965000000,  0.125000000000000,  0.406146260000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 62    coordinates: [  0.740461965000000,  0.125000000000000,  0.406146260000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 63    coordinates: [  0.240461965000000,  0.625000000000000,  0.406146260000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 64    coordinates: [  0.740461965000000,  0.625000000000000,  0.406146260000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 65    coordinates: [  0.342036665000000,  0.375000000000000,  0.092197530000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 66    coordinates: [  0.842036665000000,  0.375000000000000,  0.092197530000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 67    coordinates: [  0.342036665000000,  0.875000000000000,  0.092197530000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 68    coordinates: [  0.842036665000000,  0.875000000000000,  0.092197530000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 69    coordinates: [  0.157963335000000,  0.125000000000000,  0.907802470000000 ]    mass: 32.065000    reduced_to: 69  - symbol: S  # 70    coordinates: [  0.657963335000000,  0.125000000000000,  0.907802470000000 ]    mass: 32.065000    reduced_to: 69  - symbol: S  # 71    coordinates: [  0.157963335000000,  0.625000000000000,  0.907802470000000 ]    mass: 32.065000    reduced_to: 69  - symbol: S  # 72    coordinates: [  0.657963335000000,  0.625000000000000,  0.907802470000000 ]    mass: 32.065000    reduced_to: 69  - symbol: S  # 73    coordinates: [  0.092036665000000,  0.375000000000000,  0.407802470000000 ]    mass: 32.065000    reduced_to: 73  - 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