# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e4d88ef6-2036-4355-9eee-e4b537f39eff/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 Ba3As14 / P2_1/c (14) / materials id 524](https://mdr.nims.go.jp/datasets/4af02f0d-06a9-4ab6-83cf-7e59c6fcf49e)

## 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: "P2_1/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     6.837926340000000,     0.000000000000000,    -0.017263570000000 ] # a  - [     0.000000000000000,    13.484493440000000,     0.000000000000000 ] # b  - [    -6.831448240000000,     0.000000000000000,     9.881170570000000 ] # c  points:  - symbol: As # 1    coordinates: [  0.297536910000000,  0.505803580000000,  0.185722720000000 ]    mass: 74.921600  - symbol: As # 2    coordinates: [  0.702463090000000,  0.005803580000000,  0.314277280000000 ]    mass: 74.921600  - symbol: As # 3    coordinates: [  0.702463090000000,  0.494196420000000,  0.814277280000000 ]    mass: 74.921600  - symbol: As # 4    coordinates: [  0.297536910000000,  0.994196420000000,  0.685722720000000 ]    mass: 74.921600  - symbol: As # 5    coordinates: [  0.034121930000000,  0.359149720000000,  0.136503180000000 ]    mass: 74.921600  - symbol: As # 6    coordinates: [  0.965878070000000,  0.859149720000000,  0.363496820000000 ]    mass: 74.921600  - symbol: As # 7    coordinates: [  0.965878070000000,  0.640850280000000,  0.863496820000000 ]    mass: 74.921600  - symbol: As # 8    coordinates: [  0.034121930000000,  0.140850280000000,  0.636503180000000 ]    mass: 74.921600  - symbol: As # 9    coordinates: [  0.386904100000000,  0.560448900000000,  0.826648570000000 ]    mass: 74.921600  - symbol: As # 10    coordinates: [  0.613095900000000,  0.060448900000000,  0.673351430000000 ]    mass: 74.921600  - symbol: As # 11    coordinates: [  0.613095900000000,  0.439551100000000,  0.173351430000000 ]    mass: 74.921600  - symbol: As # 12    coordinates: [  0.386904100000000,  0.939551100000000,  0.326648570000000 ]    mass: 74.921600  - symbol: As # 13    coordinates: [  0.654514530000000,  0.189183640000000,  0.980558600000000 ]    mass: 74.921600  - symbol: As # 14    coordinates: [  0.345485470000000,  0.689183640000000,  0.519441400000000 ]    mass: 74.921600  - symbol: As # 15    coordinates: [  0.345485470000000,  0.810816360000000,  0.019441400000000 ]    mass: 74.921600  - symbol: As # 16    coordinates: [  0.654514530000000,  0.310816360000000,  0.480558600000000 ]    mass: 74.921600  - symbol: As # 17    coordinates: [  0.323701770000000,  0.076742030000000,  0.877735490000000 ]    mass: 74.921600  - symbol: As # 18    coordinates: [  0.676298230000000,  0.576742030000000,  0.622264510000000 ]    mass: 74.921600  - symbol: As # 19    coordinates: [  0.676298230000000,  0.923257970000000,  0.122264510000000 ]    mass: 74.921600  - symbol: As # 20    coordinates: [  0.323701770000000,  0.423257970000000,  0.377735490000000 ]    mass: 74.921600  - symbol: As # 21    coordinates: [  0.250960640000000,  0.219805900000000,  0.130473700000000 ]    mass: 74.921600  - symbol: As # 22    coordinates: [  0.749039360000000,  0.719805900000000,  0.369526300000000 ]    mass: 74.921600  - symbol: As # 23    coordinates: [  0.749039360000000,  0.780194100000000,  0.869526300000000 ]    mass: 74.921600  - symbol: As # 24    coordinates: [  0.250960640000000,  0.280194100000000,  0.630473700000000 ]    mass: 74.921600  - symbol: As # 25    coordinates: [  0.657770230000000,  0.220692090000000,  0.781070500000000 ]    mass: 74.921600  - symbol: As # 26    coordinates: [  0.342229770000000,  0.720692090000000,  0.718929500000000 ]    mass: 74.921600  - symbol: As # 27    coordinates: [  0.342229770000000,  0.779307910000000,  0.218929500000000 ]    mass: 74.921600  - symbol: As # 28    coordinates: [  0.657770230000000,  0.279307910000000,  0.281070500000000 ]    mass: 74.921600  - symbol: Ba # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Ba # 30    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 137.327000  - symbol: Ba # 31    coordinates: [  0.171192310000000,  0.157225170000000,  0.370632980000000 ]    mass: 137.327000  - symbol: Ba # 32    coordinates: [  0.828807690000000,  0.657225170000000,  0.129367020000000 ]    mass: 137.327000  - symbol: Ba # 33    coordinates: [  0.828807690000000,  0.842774830000000,  0.629367020000000 ]    mass: 137.327000  - symbol: Ba # 34    coordinates: [  0.171192310000000,  0.342774830000000,  0.870632980000000 ]    mass: 137.327000  reciprocal_lattice: # without 2pi  - [     0.146498874787359,     0.000000000000000,     0.101283494019078 ] # a*  - [     0.000000000000000,     0.074159255922334,     0.000000000000000 ] # b*  - [     0.000255950806830,     0.000000000000000,     0.101379538749207 ] # c*unit_cell:  lattice:  - [     6.837926340000000,     0.000000000000000,    -0.017263570000000 ] # a  - [     0.000000000000000,    13.484493440000000,     0.000000000000000 ] # b  - [    -6.831448240000000,     0.000000000000000,     9.881170570000000 ] # c  points:  - symbol: As # 1    coordinates: [  0.297536910000000,  0.505803580000000,  0.185722720000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 2    coordinates: [  0.702463090000000,  0.005803580000000,  0.314277280000000 ]    mass: 74.921600    reduced_to: 2  - symbol: As # 3    coordinates: [  0.702463090000000,  0.494196420000000,  0.814277280000000 ]    mass: 74.921600    reduced_to: 3  - symbol: As # 4    coordinates: [  0.297536910000000,  0.994196420000000,  0.685722720000000 ]    mass: 74.921600    reduced_to: 4  - symbol: As # 5    coordinates: [  0.034121930000000,  0.359149720000000,  0.136503180000000 ]    mass: 74.921600    reduced_to: 5  - symbol: As # 6    coordinates: [  0.965878070000000,  0.859149720000000,  0.363496820000000 ]    mass: 74.921600    reduced_to: 6  - symbol: As # 7    coordinates: [  0.965878070000000,  0.640850280000000,  0.863496820000000 ]    mass: 74.921600    reduced_to: 7  - symbol: As # 8    coordinates: [  0.034121930000000,  0.140850280000000,  0.636503180000000 ]    mass: 74.921600    reduced_to: 8  - symbol: As # 9    coordinates: [  0.386904100000000,  0.560448900000000,  0.826648570000000 ]    mass: 74.921600    reduced_to: 9  - symbol: As # 10    coordinates: [  0.613095900000000,  0.060448900000000,  0.673351430000000 ]    mass: 74.921600    reduced_to: 10  - symbol: As # 11    coordinates: [  0.613095900000000,  0.439551100000000,  0.173351430000000 ]    mass: 74.921600    reduced_to: 11  - symbol: As # 12    coordinates: [  0.386904100000000,  0.939551100000000,  0.326648570000000 ]    mass: 74.921600    reduced_to: 12  - symbol: As # 13    coordinates: [  0.654514530000000,  0.189183640000000,  0.980558600000000 ]    mass: 74.921600    reduced_to: 13  - symbol: As # 14    coordinates: [  0.345485470000000,  0.689183640000000,  0.519441400000000 ]    mass: 74.921600    reduced_to: 14  - symbol: As # 15    coordinates: [  0.345485470000000,  0.810816360000000,  0.019441400000000 ]    mass: 74.921600    reduced_to: 15  - symbol: As # 16    coordinates: [  0.654514530000000,  0.310816360000000,  0.480558600000000 ]    mass: 74.921600    reduced_to: 16  - symbol: As # 17    coordinates: [  0.323701770000000,  0.076742030000000,  0.877735490000000 ]    mass: 74.921600    reduced_to: 17  - symbol: As # 18    coordinates: [  0.676298230000000,  0.576742030000000,  0.622264510000000 ]    mass: 74.921600    reduced_to: 18  - symbol: As # 19    coordinates: [  0.676298230000000,  0.923257970000000,  0.122264510000000 ]    mass: 74.921600    reduced_to: 19  - symbol: As # 20    coordinates: [  0.323701770000000,  0.423257970000000,  0.377735490000000 ]    mass: 74.921600    reduced_to: 20  - symbol: As # 21    coordinates: [  0.250960640000000,  0.219805900000000,  0.130473700000000 ]    mass: 74.921600    reduced_to: 21  - symbol: As # 22    coordinates: [  0.749039360000000,  0.719805900000000,  0.369526300000000 ]    mass: 74.921600    reduced_to: 22  - symbol: As # 23    coordinates: [  0.749039360000000,  0.780194100000000,  0.869526300000000 ]    mass: 74.921600    reduced_to: 23  - symbol: As # 24    coordinates: [  0.250960640000000,  0.280194100000000,  0.630473700000000 ]    mass: 74.921600    reduced_to: 24  - symbol: As # 25    coordinates: [  0.657770230000000,  0.220692090000000,  0.781070500000000 ]    mass: 74.921600    reduced_to: 25  - symbol: As # 26    coordinates: [  0.342229770000000,  0.720692090000000,  0.718929500000000 ]    mass: 74.921600    reduced_to: 26  - symbol: As # 27    coordinates: [  0.342229770000000,  0.779307910000000,  0.218929500000000 ]    mass: 74.921600    reduced_to: 27  - symbol: As # 28    coordinates: [  0.657770230000000,  0.279307910000000,  0.281070500000000 ]    mass: 74.921600    reduced_to: 28  - symbol: Ba # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ba # 30    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 30  - symbol: Ba # 31    coordinates: [  0.171192310000000,  0.157225170000000,  0.370632980000000 ]    mass: 137.327000    reduced_to: 31  - symbol: Ba # 32    coordinates: [  0.828807690000000,  0.657225170000000,  0.129367020000000 ]    mass: 137.327000    reduced_to: 32  - symbol: Ba # 33    coordinates: [  0.828807690000000,  0.842774830000000,  0.629367020000000 ]    mass: 137.327000    reduced_to: 33  - symbol: Ba # 34    coordinates: [  0.171192310000000,  0.342774830000000,  0.870632980000000 ]    mass: 137.327000    reduced_to: 34supercell:  lattice:  - [    13.675852680000000,     0.000000000000000,    -0.034527140000000 ] # a  - [     0.000000000000000,    13.484493440000000,     0.000000000000000 ] # b  - [   -13.662896480000001,     0.000000000000000,    19.762341140000000 ] # c  points:  - symbol: As # 1    coordinates: [  0.148768455000000,  0.505803580000000,  0.092861360000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 2    coordinates: [  0.648768455000000,  0.505803580000000,  0.092861360000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 3    coordinates: [  0.148768455000000,  0.505803580000000,  0.592861360000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 4    coordinates: [  0.648768455000000,  0.505803580000000,  0.592861360000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 5    coordinates: [  0.351231545000000,  0.005803580000000,  0.157138640000000 ]    mass: 74.921600    reduced_to: 5  - symbol: As # 6    coordinates: [  0.851231545000000,  0.005803580000000,  0.157138640000000 ]    mass: 74.921600    reduced_to: 5  - symbol: As # 7    coordinates: [  0.351231545000000,  0.005803580000000,  0.657138640000000 ]    mass: 74.921600    reduced_to: 5  - symbol: As # 8    coordinates: [  0.851231545000000,  0.005803580000000,  0.657138640000000 ]    mass: 74.921600    reduced_to: 5  - symbol: As # 9    coordinates: [  0.351231545000000,  0.494196420000000,  0.407138640000000 ]    mass: 74.921600    reduced_to: 9  - symbol: As # 10    coordinates: [  0.851231545000000,  0.494196420000000,  0.407138640000000 ]    mass: 74.921600    reduced_to: 9  - symbol: As # 11    coordinates: [  0.351231545000000,  0.494196420000000,  0.907138640000000 ]    mass: 74.921600    reduced_to: 9  - symbol: As # 12    coordinates: [  0.851231545000000,  0.494196420000000,  0.907138640000000 ]    mass: 74.921600    reduced_to: 9  - symbol: As # 13    coordinates: [  0.148768455000000,  0.994196420000000,  0.342861360000000 ]    mass: 74.921600    reduced_to: 13  - symbol: As # 14    coordinates: [  0.648768455000000,  0.994196420000000,  0.342861360000000 ]    mass: 74.921600    reduced_to: 13  - symbol: As # 15    coordinates: [  0.148768455000000,  0.994196420000000,  0.842861360000000 ]    mass: 74.921600    reduced_to: 13  - symbol: As # 16    coordinates: [  0.648768455000000,  0.994196420000000,  0.842861360000000 ]    mass: 74.921600    reduced_to: 13  - symbol: As # 17    coordinates: [  0.017060965000000,  0.359149720000000,  0.068251590000000 ]    mass: 74.921600    reduced_to: 17  - symbol: As # 18    coordinates: [  0.517060965000000,  0.359149720000000,  0.068251590000000 ]    mass: 74.921600    reduced_to: 17  - symbol: As # 19    coordinates: [  0.017060965000000,  0.359149720000000,  0.568251590000000 ]    mass: 74.921600    reduced_to: 17  - symbol: As # 20    coordinates: [  0.517060965000000,  0.359149720000000,  0.568251590000000 ]    mass: 74.921600    reduced_to: 17  - symbol: As # 21    coordinates: [  0.482939035000000,  0.859149720000000,  0.181748410000000 ]    mass: 74.921600    reduced_to: 21  - 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