# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b887f4a3-7a7c-40b6-834d-5ac31c060609/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 Ba3Y4O9 / R3 (146) / materials id 15751](https://mdr.nims.go.jp/datasets/975f0ec4-cd69-4ea8-90a6-2330135d0436)

## 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: "R3"  number: 146  Hall_symbol: "R 3"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     3.031813670000003,     1.750418716666665,     8.441752079999992 ] # a  - [    -3.031813909999997,     1.750418296666665,     8.441752079999992 ] # b  - [     0.000000240000003,    -3.500837013333335,     8.441752079999992 ] # c  points:  - symbol: O  # 1    coordinates: [  0.964234390000000,  0.427165780000001,  0.536444000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.536444000000000,  0.964234380000001,  0.427165790000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.427165790000000,  0.536443990000001,  0.964234390000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.879326250000000,  0.289692390000001,  0.421714480000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.421714480000000,  0.879326250000001,  0.289692390000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.289692390000000,  0.421714480000001,  0.879326250000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.857445420000000,  0.416695800000000,  0.981307640000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.416695770000000,  0.981307670000000,  0.857445420000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.981307640000000,  0.857445450000000,  0.416695770000000 ]    mass: 15.999400  - symbol: Y  # 10    coordinates: [  0.700713750000000,  0.700713740000000,  0.700713750000000 ]    mass: 88.905850  - symbol: Y  # 11    coordinates: [  0.261691690000000,  0.261691690000001,  0.261691690000000 ]    mass: 88.905850  - symbol: Y  # 12    coordinates: [  0.136946220000000,  0.136946220000000,  0.136946220000000 ]    mass: 88.905850  - symbol: Y  # 13    coordinates: [  0.575194310000000,  0.575194320000001,  0.575194310000000 ]    mass: 88.905850  - symbol: Ba # 14    coordinates: [  0.411962000000000,  0.411962010000000,  0.411962000000000 ]    mass: 137.327000  - symbol: Ba # 15    coordinates: [  0.835306300000000,  0.835306290000000,  0.835306300000000 ]    mass: 137.327000  - symbol: Ba # 16    coordinates: [  0.001159490000000,  0.001159490000000,  0.001159490000000 ]    mass: 137.327000  reciprocal_lattice: # without 2pi  - [     0.164917773530141,     0.095215336116495,     0.039486273723089 ] # a*  - [    -0.164917786720409,     0.095215313504607,     0.039486273723089 ] # b*  - [     0.000000013190268,    -0.190430649621102,     0.039486273723089 ] # c*unit_cell:  lattice:  - [     6.063627580000000,     0.000000420000000,     0.000000000000000 ] # a  - [    -3.031814150000000,     5.251255310000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    25.325256240000002 ] # c  points:  - symbol: O  # 1    coordinates: [  0.654953000000000,  0.772837390000000,  0.309281390000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.227162610000000,  0.882115600000000,  0.309281390000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.117884400000000,  0.345047000000000,  0.309281390000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.682415210000000,  0.775196560000000,  0.196911040000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.224803440000000,  0.907218650000000,  0.196911040000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.092781350000000,  0.317584790000000,  0.196911040000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.772295800000000,  0.103841980000000,  0.085149620000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.331546150000000,  0.227704200000000,  0.085149620000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.896158020000000,  0.668453850000000,  0.085149620000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.321619670000000,  0.106170720000000,  0.642614720000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.893829280000000,  0.215448930000000,  0.642614720000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 12    coordinates: [  0.784551070000000,  0.678380330000000,  0.642614720000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 13    coordinates: [  0.349081870000000,  0.108529890000000,  0.530244370000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 14    coordinates: [  0.891470110000000,  0.240551980000000,  0.530244370000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 15    coordinates: [  0.759448020000000,  0.650918130000000,  0.530244370000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 16    coordinates: [  0.438962470000000,  0.437175310000000,  0.418482950000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 17    coordinates: [  0.998212820000000,  0.561037530000000,  0.418482950000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 18    coordinates: [  0.562824690000000,  0.001787180000000,  0.418482950000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 19    coordinates: [  0.988286330000000,  0.439504060000000,  0.975948060000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.560495940000000,  0.548782270000000,  0.975948060000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 21    coordinates: [  0.451217730000000,  0.011713670000000,  0.975948060000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 22    coordinates: [  0.015748540000000,  0.441863230000000,  0.863577700000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 23    coordinates: [  0.558136770000000,  0.573885310000000,  0.863577700000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 24    coordinates: [  0.426114690000000,  0.984251460000000,  0.863577700000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 25    coordinates: [  0.105629140000000,  0.770508640000000,  0.751816280000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 26    coordinates: [  0.664879490000000,  0.894370860000000,  0.751816280000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 27    coordinates: [  0.229491360000000,  0.335120510000000,  0.751816280000000 ]    mass: 15.999400    reduced_to: 9  - symbol: Y  # 28    coordinates: [  0.666666670000000,  0.333333330000000,  0.034047080000000 ]    mass: 88.905850    reduced_to: 28  - symbol: Y  # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.261691690000000 ]    mass: 88.905850    reduced_to: 29  - symbol: Y  # 30    coordinates: [  0.000000000000000,  0.000000000000000,  0.136946220000000 ]    mass: 88.905850    reduced_to: 30  - symbol: Y  # 31    coordinates: [  0.333333330000000,  0.666666670000000,  0.241860980000000 ]    mass: 88.905850    reduced_to: 31  - symbol: Y  # 32    coordinates: [  0.333333330000000,  0.666666670000000,  0.367380410000000 ]    mass: 88.905850    reduced_to: 28  - symbol: Y  # 33    coordinates: [  0.666666670000000,  0.333333330000000,  0.595025020000000 ]    mass: 88.905850    reduced_to: 29  - symbol: Y  # 34    coordinates: [  0.666666670000000,  0.333333330000000,  0.470279560000000 ]    mass: 88.905850    reduced_to: 30  - symbol: Y  # 35    coordinates: [  0.000000000000000,  0.000000000000000,  0.575194320000000 ]    mass: 88.905850    reduced_to: 31  - symbol: Y  # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.700713750000000 ]    mass: 88.905850    reduced_to: 28  - symbol: Y  # 37    coordinates: [  0.333333330000000,  0.666666670000000,  0.928358360000000 ]    mass: 88.905850    reduced_to: 29  - symbol: Y  # 38    coordinates: [  0.333333330000000,  0.666666670000000,  0.803612890000000 ]    mass: 88.905850    reduced_to: 30  - symbol: Y  # 39    coordinates: [  0.666666670000000,  0.333333330000000,  0.908527650000000 ]    mass: 88.905850    reduced_to: 31  - symbol: Ba # 40    coordinates: [  0.333333330000000,  0.666666670000000,  0.078628670000000 ]    mass: 137.327000    reduced_to: 40  - symbol: Ba # 41    coordinates: [  0.666666670000000,  0.333333330000000,  0.168639630000000 ]    mass: 137.327000    reduced_to: 41  - symbol: Ba # 42    coordinates: [  0.000000000000000,  0.000000000000000,  0.001159490000000 ]    mass: 137.327000    reduced_to: 42  - symbol: Ba # 43    coordinates: [  0.000000000000000,  0.000000000000000,  0.411962000000000 ]    mass: 137.327000    reduced_to: 40  - symbol: Ba # 44    coordinates: [  0.333333330000000,  0.666666670000000,  0.501972960000000 ]    mass: 137.327000    reduced_to: 41  - symbol: Ba # 45    coordinates: [  0.666666670000000,  0.333333330000000,  0.334492820000000 ]    mass: 137.327000    reduced_to: 42  - symbol: Ba # 46    coordinates: [  0.666666670000000,  0.333333330000000,  0.745295340000000 ]    mass: 137.327000    reduced_to: 40  - symbol: Ba # 47    coordinates: [  0.000000000000000,  0.000000000000000,  0.835306290000000 ]    mass: 137.327000    reduced_to: 41  - symbol: Ba # 48    coordinates: [  0.333333330000000,  0.666666670000000,  0.667826160000000 ]    mass: 137.327000    reduced_to: 42supercell:  lattice:  - [     6.063627580000000,     0.000000420000000,     0.000000000000000 ] # a  - [    -3.031814150000000,     5.251255310000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    25.325256240000002 ] # c  points:  - symbol: O  # 1    coordinates: [  0.654953000000000,  0.772837390000000,  0.309281390000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.227162610000000,  0.882115600000000,  0.309281390000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.117884400000000,  0.345047000000000,  0.309281390000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.682415210000000,  0.775196560000000,  0.196911040000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.224803440000000,  0.907218650000000,  0.196911040000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.092781350000000,  0.317584790000000,  0.196911040000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.772295800000000,  0.103841980000000,  0.085149620000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.331546150000000,  0.227704200000000,  0.085149620000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.896158020000000,  0.668453850000000,  0.085149620000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.321619670000000,  0.106170720000000,  0.642614720000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.893829280000000,  0.215448930000000,  0.642614720000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 12    coordinates: [  0.784551070000000,  0.678380330000000,  0.642614720000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 13    coordinates: [  0.349081870000000,  0.108529890000000,  0.530244370000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 14    coordinates: [  0.891470110000000,  0.240551980000000,  0.530244370000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 15    coordinates: [  0.759448020000000,  0.650918130000000,  0.530244370000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 16    coordinates: [  0.438962470000000,  0.437175310000000,  0.418482950000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 17    coordinates: [  0.998212820000000,  0.561037530000000,  0.418482950000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 18    coordinates: [  0.562824690000000,  0.001787180000000,  0.418482950000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 19    coordinates: [  0.988286330000000,  0.439504060000000,  0.975948060000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.560495940000000,  0.548782270000000,  0.975948060000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 21    coordinates: [  0.451217730000000,  0.011713670000000,  0.975948060000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 22    coordinates: [  0.015748540000000,  0.441863230000000,  0.863577700000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 23    coordinates: [  0.558136770000000,  0.573885310000000,  0.863577700000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 24    coordinates: [  0.426114690000000,  0.984251460000000,  0.863577700000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 25    coordinates: [  0.105629140000000,  0.770508640000000,  0.751816280000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 26    coordinates: [  0.664879490000000,  0.894370860000000,  0.751816280000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 27    coordinates: [  0.229491360000000,  0.335120510000000,  0.751816280000000 ]    mass: 15.999400    reduced_to: 9  - symbol: Y  # 28    coordinates: [  0.666666670000000,  0.333333330000000,  0.034047080000000 ]    mass: 88.905850    reduced_to: 28  - symbol: Y  # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.261691690000000 ]    mass: 88.905850    reduced_to: 29  - symbol: Y  # 30    coordinates: [  0.000000000000000,  0.000000000000000,  0.136946220000000 ]    mass: 88.905850    reduced_to: 30  - symbol: Y  # 31    coordinates: [  0.333333330000000,  0.666666670000000,  0.241860980000000 ]    mass: 88.905850    reduced_to: 31  - symbol: Y  # 32    coordinates: [  0.333333330000000,  0.666666670000000,  0.367380410000000 ]    mass: 88.905850    reduced_to: 28  - symbol: Y  # 33    coordinates: [  0.666666670000000,  0.333333330000000,  0.595025020000000 ]    mass: 88.905850    reduced_to: 29  - symbol: Y  # 34    coordinates: [  0.666666670000000,  0.333333330000000,  0.470279560000000 ]    mass: 88.905850    reduced_to: 30  - symbol: Y  # 35    coordinates: [  0.000000000000000,  0.000000000000000,  0.575194320000000 ]    mass: 88.905850    reduced_to: 31  - symbol: Y  # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.700713750000000 ]    mass: 88.905850    reduced_to: 28  - symbol: Y  # 37    coordinates: [  0.333333330000000,  0.666666670000000,  0.928358360000000 ]    mass: 88.905850    reduced_to: 29  - symbol: Y  # 38    coordinates: [  0.333333330000000,  0.666666670000000,  0.803612890000000 ]    mass: 88.905850    reduced_to: 30  - symbol: Y  # 39    coordinates: [  0.666666670000000,  0.333333330000000,  0.908527650000000 ]    mass: 88.905850    reduced_to: 31  - symbol: Ba # 40    coordinates: [  0.333333330000000,  0.666666670000000,  0.078628670000000 ]    mass: 137.327000    reduced_to: 40  - symbol: Ba # 41    coordinates: [  0.666666670000000,  0.333333330000000,  0.168639630000000 ]    mass: 137.327000    reduced_to: 41  - symbol: Ba # 42    coordinates: [  0.000000000000000,  0.000000000000000,  0.001159490000000 ]    mass: 137.327000    reduced_to: 42  - symbol: Ba # 43    coordinates: [  0.000000000000000,  0.000000000000000,  0.411962000000000 ]    mass: 137.327000    reduced_to: 40  - symbol: Ba # 44    coordinates: [  0.333333330000000,  0.666666670000000,  0.501972960000000 ]    mass: 137.327000    reduced_to: 41  - symbol: Ba # 45    coordinates: [  0.666666670000000,  0.333333330000000,  0.334492820000000 ]    mass: 137.327000    reduced_to: 42  - symbol: Ba # 46    coordinates: [  0.666666670000000,  0.333333330000000,  0.745295340000000 ]    mass: 137.327000    reduced_to: 40  - symbol: Ba # 47    coordinates: [  0.000000000000000,  0.000000000000000,  0.835306290000000 ]    mass: 137.327000    reduced_to: 41  - symbol: Ba # 48    coordinates: [  0.333333330000000,  0.666666670000000,  0.667826160000000 ]    mass: 137.327000    reduced_to: 42displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000006926547,  0.0000000000000000 ]  forces:  - [  -0.0896576100000000, -0.0355271200000000,  0.0410088600000000 ]  - [   0.0309017100000000, -0.0029979900000000,  0.0034495200000000 ]  - [   0.0061112800000000,  0.0173234100000000,  0.0046679200000000 ]  - [  -0.0063975000000000, -0.0002319700000000, -0.0017749200000000 ]  - [   0.0063566200000000, -0.0049656800000000, -0.0006038200000000 ]  - [  -0.0017554600000000,  0.0091941600000000, -0.0010853900000000 ]  - [  -0.0000237100000000,  0.0001358800000000, -0.0004910700000000 ]  - [   0.0001045300000000,  0.0000078100000000, -0.0003756100000000 ]  - [  -0.0000777700000000, -0.0000212200000000, -0.0003043200000000 ]  - [  -0.0000362100000000,  0.0000677200000000, -0.0003947700000000 ]  - [  -0.0000442900000000, -0.0000683500000000, -0.0003957500000000 ]  - [   0.0000686200000000,  0.0000008300000000, -0.0004074400000000 ]  - [   0.0005315400000000,  0.0001528500000000, -0.0004620200000000 ]  - [  -0.0002718200000000,  0.0002576600000000, -0.0003610600000000 ]  - [  -0.0000305600000000, -0.0003255400000000, -0.0004796300000000 ]  - [  -0.0025917800000000,  0.0023853100000000, -0.0006252300000000 ]  - [   0.0107616800000000,  0.0021133600000000, -0.0043747800000000 ]  - [  -0.0003853000000000, -0.0043765000000000, -0.0021455400000000 ]  - [  -0.0000345000000000,  0.0000742100000000, -0.0004018700000000 ]  - [  -0.0000441600000000, -0.0000606100000000, -0.0003997200000000 ]  - [   0.0000756900000000, -0.0000040200000000, -0.0003965700000000 ]  - [   0.0001244400000000, -0.0000505600000000, -0.0003486600000000 ]  - 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