# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/13b46565-cda5-4330-b7ec-451dacf441ed/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 Ba2YBr7 / C2/c (15) / materials id 768427](https://mdr.nims.go.jp/datasets/18ca0703-03d8-4927-b083-ceb874284126)

## 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: "C2/c"  number: 15  Hall_symbol: "-C 2yc"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    10.034516115000001,    -6.638017355000000,    -0.065269105000000 ] # a  - [    10.034516115000001,     6.638017355000000,    -0.065269105000000 ] # b  - [    -6.257430660000000,     0.000000000000000,    10.206778659999999 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.102678650000000,  0.743799130000000,  0.942603430000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.558940630000000,  0.676190110000000,  0.993519240000000 ]    mass: 137.327000  - symbol: Ba # 3    coordinates: [  0.676190110000000,  0.558940630000000,  0.493519240000000 ]    mass: 137.327000  - symbol: Ba # 4    coordinates: [  0.256200870000000,  0.897321350000000,  0.557396570000000 ]    mass: 137.327000  - symbol: Ba # 5    coordinates: [  0.743799130000000,  0.102678650000000,  0.442603430000000 ]    mass: 137.327000  - symbol: Ba # 6    coordinates: [  0.323809890000000,  0.441059370000000,  0.506480760000000 ]    mass: 137.327000  - symbol: Ba # 7    coordinates: [  0.441059370000000,  0.323809890000000,  0.006480760000000 ]    mass: 137.327000  - symbol: Ba # 8    coordinates: [  0.897321350000000,  0.256200870000000,  0.057396570000000 ]    mass: 137.327000  - symbol: Y  # 9    coordinates: [  0.670316350000000,  0.980624250000000,  0.822825880000000 ]    mass: 88.905850  - symbol: Y  # 10    coordinates: [  0.019375750000000,  0.329683650000000,  0.677174120000000 ]    mass: 88.905850  - symbol: Y  # 11    coordinates: [  0.980624250000000,  0.670316350000000,  0.322825880000000 ]    mass: 88.905850  - symbol: Y  # 12    coordinates: [  0.329683650000000,  0.019375750000000,  0.177174120000000 ]    mass: 88.905850  - symbol: Br # 13    coordinates: [  0.386273590000000,  0.772631610000000,  0.190689720000000 ]    mass: 79.904000  - symbol: Br # 14    coordinates: [  0.969535040000000,  0.901550300000000,  0.314993480000000 ]    mass: 79.904000  - symbol: Br # 15    coordinates: [  0.565810640000000,  0.969010080000000,  0.152084060000000 ]    mass: 79.904000  - symbol: Br # 16    coordinates: [  0.865227830000000,  0.545901010000000,  0.059110690000000 ]    mass: 79.904000  - symbol: Br # 17    coordinates: [  0.789442470000000,  0.761932850000000,  0.885096930000000 ]    mass: 79.904000  - symbol: Br # 18    coordinates: [  0.969010080000000,  0.565810640000000,  0.652084060000000 ]    mass: 79.904000  - symbol: Br # 19    coordinates: [  0.545901010000000,  0.865227830000000,  0.559110690000000 ]    mass: 79.904000  - symbol: Br # 20    coordinates: [  0.238067150000000,  0.210557530000000,  0.614903070000000 ]    mass: 79.904000  - symbol: Br # 21    coordinates: [  0.270310930000000,  0.880544670000000,  0.912511970000000 ]    mass: 79.904000  - symbol: Br # 22    coordinates: [  0.772631610000000,  0.386273590000000,  0.690689720000000 ]    mass: 79.904000  - symbol: Br # 23    coordinates: [  0.880544670000000,  0.270310930000000,  0.412511970000000 ]    mass: 79.904000  - symbol: Br # 24    coordinates: [  0.480057520000000,  0.655748800000000,  0.670573800000000 ]    mass: 79.904000  - symbol: Br # 25    coordinates: [  0.098449700000000,  0.030464960000000,  0.185006520000000 ]    mass: 79.904000  - symbol: Br # 26    coordinates: [  0.655748800000000,  0.480057520000000,  0.170573800000000 ]    mass: 79.904000  - symbol: Br # 27    coordinates: [  0.344251200000000,  0.519942480000000,  0.829426200000000 ]    mass: 79.904000  - symbol: Br # 28    coordinates: [  0.901550300000000,  0.969535040000000,  0.814993480000000 ]    mass: 79.904000  - symbol: Br # 29    coordinates: [  0.519942480000000,  0.344251200000000,  0.329426200000000 ]    mass: 79.904000  - symbol: Br # 30    coordinates: [  0.119455330000000,  0.729689070000000,  0.587488030000000 ]    mass: 79.904000  - symbol: Br # 31    coordinates: [  0.227368390000000,  0.613726410000000,  0.309310280000000 ]    mass: 79.904000  - symbol: Br # 32    coordinates: [  0.729689070000000,  0.119455330000000,  0.087488030000000 ]    mass: 79.904000  - symbol: Br # 33    coordinates: [  0.761932850000000,  0.789442470000000,  0.385096930000000 ]    mass: 79.904000  - symbol: Br # 34    coordinates: [  0.454098990000000,  0.134772170000000,  0.440889310000000 ]    mass: 79.904000  - symbol: Br # 35    coordinates: [  0.030989920000000,  0.434189360000000,  0.347915940000000 ]    mass: 79.904000  - symbol: Br # 36    coordinates: [  0.210557530000000,  0.238067150000000,  0.114903070000000 ]    mass: 79.904000  - symbol: Br # 37    coordinates: [  0.134772170000000,  0.454098990000000,  0.940889310000000 ]    mass: 79.904000  - symbol: Br # 38    coordinates: [  0.434189360000000,  0.030989920000000,  0.847915940000000 ]    mass: 79.904000  - symbol: Br # 39    coordinates: [  0.030464960000000,  0.098449700000000,  0.685006520000000 ]    mass: 79.904000  - symbol: Br # 40    coordinates: [  0.613726410000000,  0.227368390000000,  0.809310280000000 ]    mass: 79.904000  reciprocal_lattice: # without 2pi  - [     0.050027505948017,    -0.075323695805553,     0.030670171264638 ] # a*  - [     0.050027505948017,     0.075323695805553,     0.030670171264638 ] # b*  - [     0.000639819995589,     0.000000000000000,     0.098366356585348 ] # c*unit_cell:  lattice:  - [    20.069032230000001,     0.000000000000000,    -0.130538210000000 ] # a  - [     0.000000000000000,    13.276034709999999,     0.000000000000000 ] # b  - [    -6.257430660000000,     0.000000000000000,    10.206778659999999 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.423238890000000,  0.320560240000000,  0.942603430000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.117565370000000,  0.558624740000000,  0.993519240000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.117565370000000,  0.441375260000000,  0.493519240000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.576761110000000,  0.320560240000000,  0.557396570000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.923238890000000,  0.179439760000000,  0.442603430000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.382434630000000,  0.058624740000000,  0.506480760000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 7    coordinates: [  0.382434630000000,  0.941375260000000,  0.006480760000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.076761110000000,  0.179439760000000,  0.057396570000000 ]    mass: 137.327000    reduced_to: 8  - symbol: Ba # 9    coordinates: [  0.923238890000000,  0.820560240000000,  0.942603430000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 10    coordinates: [  0.617565370000000,  0.058624740000000,  0.993519240000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 11    coordinates: [  0.617565370000000,  0.941375260000000,  0.493519240000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 12    coordinates: [  0.076761110000000,  0.820560240000000,  0.557396570000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 13    coordinates: [  0.423238890000000,  0.679439760000000,  0.442603430000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 14    coordinates: [  0.882434630000000,  0.558624740000000,  0.506480760000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 15    coordinates: [  0.882434630000000,  0.441375260000000,  0.006480760000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 16    coordinates: [  0.576761110000000,  0.679439760000000,  0.057396570000000 ]    mass: 137.327000    reduced_to: 8  - symbol: Y  # 17    coordinates: [  0.325470300000000,  0.655153950000000,  0.822825880000000 ]    mass: 88.905850    reduced_to: 17  - symbol: Y  # 18    coordinates: [  0.174529700000000,  0.155153950000000,  0.677174120000000 ]    mass: 88.905850    reduced_to: 18  - symbol: Y  # 19    coordinates: [  0.325470300000000,  0.344846050000000,  0.322825880000000 ]    mass: 88.905850    reduced_to: 19  - symbol: Y  # 20    coordinates: [  0.174529700000000,  0.844846050000000,  0.177174120000000 ]    mass: 88.905850    reduced_to: 20  - symbol: Y  # 21    coordinates: [  0.825470300000000,  0.155153950000000,  0.822825880000000 ]    mass: 88.905850    reduced_to: 17  - symbol: Y  # 22    coordinates: [  0.674529700000000,  0.655153950000000,  0.677174120000000 ]    mass: 88.905850    reduced_to: 18  - symbol: Y  # 23    coordinates: [  0.825470300000000,  0.844846050000000,  0.322825880000000 ]    mass: 88.905850    reduced_to: 19  - symbol: Y  # 24    coordinates: [  0.674529700000000,  0.344846050000000,  0.177174120000000 ]    mass: 88.905850    reduced_to: 20  - symbol: Br # 25    coordinates: [  0.579452600000000,  0.193179010000000,  0.190689720000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 26    coordinates: [  0.435542670000000,  0.466007630000000,  0.314993480000000 ]    mass: 79.904000    reduced_to: 26  - symbol: Br # 27    coordinates: [  0.267410360000000,  0.701599720000000,  0.152084060000000 ]    mass: 79.904000    reduced_to: 27  - symbol: Br # 28    coordinates: [  0.205564420000000,  0.340336590000000,  0.059110690000000 ]    mass: 79.904000    reduced_to: 28  - symbol: Br # 29    coordinates: [  0.275687660000000,  0.486245190000000,  0.885096930000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 30    coordinates: [  0.267410360000000,  0.298400280000000,  0.652084060000000 ]    mass: 79.904000    reduced_to: 30  - symbol: Br # 31    coordinates: [  0.205564420000000,  0.659663410000000,  0.559110690000000 ]    mass: 79.904000    reduced_to: 31  - symbol: Br # 32    coordinates: [  0.224312340000000,  0.986245190000000,  0.614903070000000 ]    mass: 79.904000    reduced_to: 32  - symbol: Br # 33    coordinates: [  0.575427800000000,  0.305116870000000,  0.912511970000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 34    coordinates: [  0.079452600000000,  0.306820990000000,  0.690689720000000 ]    mass: 79.904000    reduced_to: 34  - symbol: Br # 35    coordinates: [  0.075427800000000,  0.194883130000000,  0.412511970000000 ]    mass: 79.904000    reduced_to: 35  - symbol: Br # 36    coordinates: [  0.567903160000000,  0.087845640000000,  0.670573800000000 ]    mass: 79.904000    reduced_to: 36  - symbol: Br # 37    coordinates: [  0.064457330000000,  0.966007630000000,  0.185006520000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 38    coordinates: [  0.067903160000000,  0.412154360000000,  0.170573800000000 ]    mass: 79.904000    reduced_to: 38  - symbol: Br # 39    coordinates: [  0.432096840000000,  0.087845640000000,  0.829426200000000 ]    mass: 79.904000    reduced_to: 39  - symbol: Br # 40    coordinates: [  0.435542670000000,  0.533992370000000,  0.814993480000000 ]    mass: 79.904000    reduced_to: 40  - symbol: Br # 41    coordinates: [  0.932096840000000,  0.412154360000000,  0.329426200000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 42    coordinates: [  0.424572200000000,  0.305116870000000,  0.587488030000000 ]    mass: 79.904000    reduced_to: 42  - symbol: Br # 43    coordinates: [  0.420547400000000,  0.193179010000000,  0.309310280000000 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 44    coordinates: [  0.924572200000000,  0.194883130000000,  0.087488030000000 ]    mass: 79.904000    reduced_to: 44  - symbol: Br # 45    coordinates: [  0.275687660000000,  0.513754810000000,  0.385096930000000 ]    mass: 79.904000    reduced_to: 45  - symbol: Br # 46    coordinates: [  0.294435580000000,  0.840336590000000,  0.440889310000000 ]    mass: 79.904000    reduced_to: 46  - symbol: Br # 47    coordinates: [  0.232589640000000,  0.201599720000000,  0.347915940000000 ]    mass: 79.904000    reduced_to: 47  - symbol: Br # 48    coordinates: [  0.224312340000000,  0.013754810000000,  0.114903070000000 ]    mass: 79.904000    reduced_to: 48  - symbol: Br # 49    coordinates: [  0.294435580000000,  0.159663410000000,  0.940889310000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 50    coordinates: [  0.232589640000000,  0.798400280000000,  0.847915940000000 ]    mass: 79.904000    reduced_to: 50  - symbol: Br # 51    coordinates: [  0.064457330000000,  0.033992370000000,  0.685006520000000 ]    mass: 79.904000    reduced_to: 51  - symbol: Br # 52    coordinates: [  0.920547400000000,  0.306820990000000,  0.809310280000000 ]    mass: 79.904000    reduced_to: 52  - symbol: Br # 53    coordinates: [  0.079452600000000,  0.693179010000000,  0.190689720000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 54    coordinates: [  0.935542670000000,  0.966007630000000,  0.314993480000000 ]    mass: 79.904000    reduced_to: 26  - symbol: Br # 55    coordinates: [  0.767410360000000,  0.201599720000000,  0.152084060000000 ]    mass: 79.904000    reduced_to: 27  - symbol: Br # 56    coordinates: [  0.705564420000000,  0.840336590000000,  0.059110690000000 ]    mass: 79.904000    reduced_to: 28  - symbol: Br # 57    coordinates: [  0.775687660000000,  0.986245190000000,  0.885096930000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 58    coordinates: [  0.767410360000000,  0.798400280000000,  0.652084060000000 ]    mass: 79.904000    reduced_to: 30  - symbol: Br # 59    coordinates: [  0.705564420000000,  0.159663410000000,  0.559110690000000 ]    mass: 79.904000    reduced_to: 31  - symbol: Br # 60    coordinates: [  0.724312340000000,  0.486245190000000,  0.614903070000000 ]    mass: 79.904000    reduced_to: 32  - symbol: Br # 61    coordinates: [  0.075427800000000,  0.805116870000000,  0.912511970000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 62    coordinates: [  0.579452600000000,  0.806820990000000,  0.690689720000000 ]    mass: 79.904000    reduced_to: 34  - symbol: Br # 63    coordinates: [  0.575427800000000,  0.694883130000000,  0.412511970000000 ]    mass: 79.904000    reduced_to: 35  - symbol: Br # 64    coordinates: [  0.067903160000000,  0.587845640000000,  0.670573800000000 ]    mass: 79.904000    reduced_to: 36  - symbol: Br # 65    coordinates: [  0.564457330000000,  0.466007630000000,  0.185006520000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 66    coordinates: [  0.567903160000000,  0.912154360000000,  0.170573800000000 ]    mass: 79.904000    reduced_to: 38  - symbol: Br # 67    coordinates: [  0.932096840000000,  0.587845640000000,  0.829426200000000 ]    mass: 79.904000    reduced_to: 39  - symbol: Br # 68    coordinates: [  0.935542670000000,  0.033992370000000,  0.814993480000000 ]    mass: 79.904000    reduced_to: 40  - symbol: Br # 69    coordinates: [  0.432096840000000,  0.912154360000000,  0.329426200000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 70    coordinates: [  0.924572200000000,  0.805116870000000,  0.587488030000000 ]    mass: 79.904000    reduced_to: 42  - symbol: Br # 71    coordinates: [  0.920547400000000,  0.693179010000000,  0.309310280000000 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 72    coordinates: [  0.424572200000000,  0.694883130000000,  0.087488030000000 ]    mass: 79.904000    reduced_to: 44  - symbol: Br # 73    coordinates: [  0.775687660000000,  0.013754810000000,  0.385096930000000 ]    mass: 79.904000    reduced_to: 45  - symbol: Br # 74    coordinates: [  0.794435580000000,  0.340336590000000,  0.440889310000000 ]    mass: 79.904000    reduced_to: 46  - symbol: Br # 75    coordinates: [  0.732589640000000,  0.701599720000000,  0.347915940000000 ]    mass: 79.904000    reduced_to: 47  - symbol: Br # 76    coordinates: [  0.724312340000000,  0.513754810000000,  0.114903070000000 ]    mass: 79.904000    reduced_to: 48  - symbol: Br # 77    coordinates: [  0.794435580000000,  0.659663410000000,  0.940889310000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 78    coordinates: [  0.732589640000000,  0.298400280000000,  0.847915940000000 ]    mass: 79.904000    reduced_to: 50  - symbol: Br # 79    coordinates: [  0.564457330000000,  0.533992370000000,  0.685006520000000 ]    mass: 79.904000    reduced_to: 51  - symbol: Br # 80    coordinates: [  0.420547400000000,  0.806820990000000,  0.809310280000000 ]    mass: 79.904000    reduced_to: 52supercell:  lattice:  - [    20.069032230000001,     0.000000000000000,    -0.130538210000000 ] # a  - [     0.000000000000000,    13.276034709999999,     0.000000000000000 ] # b  - [    -6.257430660000000,     0.000000000000000,    10.206778659999999 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.423238890000000,  0.320560240000000,  0.942603430000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.117565370000000,  0.558624740000000,  0.993519240000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.117565370000000,  0.441375260000000,  0.493519240000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.576761110000000,  0.320560240000000,  0.557396570000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.923238890000000,  0.179439760000000,  0.442603430000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.382434630000000,  0.058624740000000,  0.506480760000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 7    coordinates: [  0.382434630000000,  0.941375260000000,  0.006480760000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.076761110000000,  0.179439760000000,  0.057396570000000 ]    mass: 137.327000    reduced_to: 8  - 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