# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/da81e2d7-3af0-4ac4-889b-6aea869d1650/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 Ba2AlH7 / C2/c (15) / materials id 698114](https://mdr.nims.go.jp/datasets/787f9e2e-3fdc-4070-830a-733ae6619ad3)

## 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:  - [     6.969087235000000,    -4.985565390000000,    -0.018408815000000 ] # a  - [     6.969087235000000,     4.985565390000000,    -0.018408815000000 ] # b  - [    -3.533389550000000,     0.000000000000000,     7.643154840000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.070124990000000,  0.744100730000000,  0.483363800000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.255899270000000,  0.929875010000000,  0.016636200000000 ]    mass: 137.327000  - symbol: Ba # 3    coordinates: [  0.929875010000000,  0.255899270000000,  0.516636200000000 ]    mass: 137.327000  - symbol: Ba # 4    coordinates: [  0.744100730000000,  0.070124990000000,  0.983363800000000 ]    mass: 137.327000  - symbol: Ba # 5    coordinates: [  0.567655340000000,  0.717050660000000,  0.475356150000000 ]    mass: 137.327000  - symbol: Ba # 6    coordinates: [  0.282949340000000,  0.432344660000000,  0.024643850000000 ]    mass: 137.327000  - symbol: Ba # 7    coordinates: [  0.432344660000000,  0.282949340000000,  0.524643850000000 ]    mass: 137.327000  - symbol: Ba # 8    coordinates: [  0.717050660000000,  0.567655340000000,  0.975356150000000 ]    mass: 137.327000  - symbol: Al # 9    coordinates: [  0.966049800000000,  0.677975280000000,  0.797040870000000 ]    mass: 26.981539  - symbol: Al # 10    coordinates: [  0.322024720000000,  0.033950200000000,  0.702959130000000 ]    mass: 26.981539  - symbol: Al # 11    coordinates: [  0.033950200000000,  0.322024720000000,  0.202959130000000 ]    mass: 26.981539  - symbol: Al # 12    coordinates: [  0.677975280000000,  0.966049800000000,  0.297040870000000 ]    mass: 26.981539  - symbol: H  # 13    coordinates: [  0.895272820000000,  0.599537500000000,  0.571542780000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.400462500000000,  0.104727180000000,  0.928457220000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.104727180000000,  0.400462500000000,  0.428457220000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.599537500000000,  0.895272820000000,  0.071542780000000 ]    mass: 1.007940  - symbol: H  # 17    coordinates: [  0.182560750000000,  0.616319730000000,  0.779803920000000 ]    mass: 1.007940  - symbol: H  # 18    coordinates: [  0.383680270000000,  0.817439250000000,  0.720196080000000 ]    mass: 1.007940  - symbol: H  # 19    coordinates: [  0.817439250000000,  0.383680270000000,  0.220196080000000 ]    mass: 1.007940  - symbol: H  # 20    coordinates: [  0.616319730000000,  0.182560750000000,  0.279803920000000 ]    mass: 1.007940  - symbol: H  # 21    coordinates: [  0.980244020000000,  0.482222700000000,  0.827703190000000 ]    mass: 1.007940  - symbol: H  # 22    coordinates: [  0.517777300000000,  0.019755980000000,  0.672296810000000 ]    mass: 1.007940  - symbol: H  # 23    coordinates: [  0.019755980000000,  0.517777300000000,  0.172296810000000 ]    mass: 1.007940  - symbol: H  # 24    coordinates: [  0.482222700000000,  0.980244020000000,  0.327703190000000 ]    mass: 1.007940  - symbol: H  # 25    coordinates: [  0.045875000000000,  0.752427360000000,  0.025256420000000 ]    mass: 1.007940  - symbol: H  # 26    coordinates: [  0.247572640000000,  0.954125000000000,  0.474743580000000 ]    mass: 1.007940  - symbol: H  # 27    coordinates: [  0.954125000000000,  0.247572640000000,  0.974743580000000 ]    mass: 1.007940  - symbol: H  # 28    coordinates: [  0.752427360000000,  0.045875000000000,  0.525256420000000 ]    mass: 1.007940  - symbol: H  # 29    coordinates: [  0.754380530000000,  0.754290290000000,  0.809532170000000 ]    mass: 1.007940  - symbol: H  # 30    coordinates: [  0.245709710000000,  0.245619470000000,  0.690467830000000 ]    mass: 1.007940  - symbol: H  # 31    coordinates: [  0.245619470000000,  0.245709710000000,  0.190467830000000 ]    mass: 1.007940  - symbol: H  # 32    coordinates: [  0.754290290000000,  0.754380530000000,  0.309532170000000 ]    mass: 1.007940  - symbol: H  # 33    coordinates: [  0.958661920000000,  0.877573960000000,  0.778566920000000 ]    mass: 1.007940  - symbol: H  # 34    coordinates: [  0.122426040000000,  0.041338080000000,  0.721433080000000 ]    mass: 1.007940  - symbol: H  # 35    coordinates: [  0.041338080000000,  0.122426040000000,  0.221433080000000 ]    mass: 1.007940  - symbol: H  # 36    coordinates: [  0.877573960000000,  0.958661920000000,  0.278566920000000 ]    mass: 1.007940  - symbol: H  # 37    coordinates: [  0.455430670000000,  0.662360650000000,  0.125048780000000 ]    mass: 1.007940  - symbol: H  # 38    coordinates: [  0.337639350000000,  0.544569330000000,  0.374951220000000 ]    mass: 1.007940  - symbol: H  # 39    coordinates: [  0.544569330000000,  0.337639350000000,  0.874951220000000 ]    mass: 1.007940  - symbol: H  # 40    coordinates: [  0.662360650000000,  0.455430670000000,  0.625048780000000 ]    mass: 1.007940  reciprocal_lattice: # without 2pi  - [     0.071833125964125,    -0.100289528044882,     0.033208069434515 ] # a*  - [     0.071833125964125,     0.100289528044882,     0.033208069434515 ] # b*  - [     0.000346025366338,     0.000000000000000,     0.130995990971374 ] # c*unit_cell:  lattice:  - [    13.938174470000000,     0.000000000000000,    -0.036817630000000 ] # a  - [     0.000000000000000,     9.971130779999999,     0.000000000000000 ] # b  - [    -3.533389550000000,     0.000000000000000,     7.643154840000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.407112860000000,  0.336987870000000,  0.483363800000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.592887140000000,  0.336987870000000,  0.016636200000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.092887140000000,  0.163012130000000,  0.516636200000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.907112860000000,  0.163012130000000,  0.983363800000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.142353000000000,  0.574697660000000,  0.475356150000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.357647000000000,  0.074697660000000,  0.024643850000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 7    coordinates: [  0.357647000000000,  0.925302340000000,  0.524643850000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.142353000000000,  0.425302340000000,  0.975356150000000 ]    mass: 137.327000    reduced_to: 8  - symbol: Ba # 9    coordinates: [  0.907112860000000,  0.836987870000000,  0.483363800000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 10    coordinates: [  0.092887140000000,  0.836987870000000,  0.016636200000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 11    coordinates: [  0.592887140000000,  0.663012130000000,  0.516636200000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 12    coordinates: [  0.407112860000000,  0.663012130000000,  0.983363800000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 13    coordinates: [  0.642353000000000,  0.074697660000000,  0.475356150000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 14    coordinates: [  0.857647000000000,  0.574697660000000,  0.024643850000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 15    coordinates: [  0.857647000000000,  0.425302340000000,  0.524643850000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 16    coordinates: [  0.642353000000000,  0.925302340000000,  0.975356150000000 ]    mass: 137.327000    reduced_to: 8  - symbol: Al # 17    coordinates: [  0.322012540000000,  0.355962740000000,  0.797040870000000 ]    mass: 26.981539    reduced_to: 17  - symbol: Al # 18    coordinates: [  0.177987460000000,  0.855962740000000,  0.702959130000000 ]    mass: 26.981539    reduced_to: 18  - symbol: Al # 19    coordinates: [  0.177987460000000,  0.144037260000000,  0.202959130000000 ]    mass: 26.981539    reduced_to: 19  - symbol: Al # 20    coordinates: [  0.322012540000000,  0.644037260000000,  0.297040870000000 ]    mass: 26.981539    reduced_to: 20  - symbol: Al # 21    coordinates: [  0.822012540000000,  0.855962740000000,  0.797040870000000 ]    mass: 26.981539    reduced_to: 17  - symbol: Al # 22    coordinates: [  0.677987460000000,  0.355962740000000,  0.702959130000000 ]    mass: 26.981539    reduced_to: 18  - symbol: Al # 23    coordinates: [  0.677987460000000,  0.644037260000000,  0.202959130000000 ]    mass: 26.981539    reduced_to: 19  - symbol: Al # 24    coordinates: [  0.822012540000000,  0.144037260000000,  0.297040870000000 ]    mass: 26.981539    reduced_to: 20  - symbol: H  # 25    coordinates: [  0.247405160000000,  0.352132340000000,  0.571542780000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.252594840000000,  0.852132340000000,  0.928457220000000 ]    mass: 1.007940    reduced_to: 26  - symbol: H  # 27    coordinates: [  0.252594840000000,  0.147867660000000,  0.428457220000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.247405160000000,  0.647867660000000,  0.071542780000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 29    coordinates: [  0.399440240000000,  0.216879490000000,  0.779803920000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 30    coordinates: [  0.600559760000000,  0.216879490000000,  0.720196080000000 ]    mass: 1.007940    reduced_to: 30  - symbol: H  # 31    coordinates: [  0.100559760000000,  0.283120510000000,  0.220196080000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 32    coordinates: [  0.899440240000000,  0.283120510000000,  0.279803920000000 ]    mass: 1.007940    reduced_to: 32  - symbol: H  # 33    coordinates: [  0.231233360000000,  0.250989340000000,  0.827703190000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 34    coordinates: [  0.768766640000000,  0.250989340000000,  0.672296810000000 ]    mass: 1.007940    reduced_to: 34  - symbol: H  # 35    coordinates: [  0.268766640000000,  0.249010660000000,  0.172296810000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 36    coordinates: [  0.731233360000000,  0.249010660000000,  0.327703190000000 ]    mass: 1.007940    reduced_to: 36  - symbol: H  # 37    coordinates: [  0.399151180000000,  0.353276180000000,  0.025256420000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 38    coordinates: [  0.600848820000000,  0.353276180000000,  0.474743580000000 ]    mass: 1.007940    reduced_to: 38  - symbol: H  # 39    coordinates: [  0.100848820000000,  0.146723820000000,  0.974743580000000 ]    mass: 1.007940    reduced_to: 39  - symbol: H  # 40    coordinates: [  0.899151180000000,  0.146723820000000,  0.525256420000000 ]    mass: 1.007940    reduced_to: 40  - symbol: H  # 41    coordinates: [  0.254335410000000,  0.499954880000000,  0.809532170000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 42    coordinates: [  0.245664590000000,  0.999954880000000,  0.690467830000000 ]    mass: 1.007940    reduced_to: 42  - symbol: H  # 43    coordinates: [  0.245664590000000,  0.000045120000000,  0.190467830000000 ]    mass: 1.007940    reduced_to: 43  - symbol: H  # 44    coordinates: [  0.254335410000000,  0.500045120000000,  0.309532170000000 ]    mass: 1.007940    reduced_to: 44  - symbol: H  # 45    coordinates: [  0.418117940000000,  0.459456020000000,  0.778566920000000 ]    mass: 1.007940    reduced_to: 45  - symbol: H  # 46    coordinates: [  0.081882060000000,  0.959456020000000,  0.721433080000000 ]    mass: 1.007940    reduced_to: 46  - symbol: H  # 47    coordinates: [  0.081882060000000,  0.040543980000000,  0.221433080000000 ]    mass: 1.007940    reduced_to: 47  - symbol: H  # 48    coordinates: [  0.418117940000000,  0.540543980000000,  0.278566920000000 ]    mass: 1.007940    reduced_to: 48  - symbol: H  # 49    coordinates: [  0.558895660000000,  0.103464990000000,  0.125048780000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 50    coordinates: [  0.441104340000000,  0.103464990000000,  0.374951220000000 ]    mass: 1.007940    reduced_to: 50  - symbol: H  # 51    coordinates: [  0.941104340000000,  0.396535010000000,  0.874951220000000 ]    mass: 1.007940    reduced_to: 51  - symbol: H  # 52    coordinates: [  0.058895660000000,  0.396535010000000,  0.625048780000000 ]    mass: 1.007940    reduced_to: 52  - symbol: H  # 53    coordinates: [  0.747405160000000,  0.852132340000000,  0.571542780000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 54    coordinates: [  0.752594840000000,  0.352132340000000,  0.928457220000000 ]    mass: 1.007940    reduced_to: 26  - symbol: H  # 55    coordinates: [  0.752594840000000,  0.647867660000000,  0.428457220000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 56    coordinates: [  0.747405160000000,  0.147867660000000,  0.071542780000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 57    coordinates: [  0.899440240000000,  0.716879490000000,  0.779803920000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 58    coordinates: [  0.100559760000000,  0.716879490000000,  0.720196080000000 ]    mass: 1.007940    reduced_to: 30  - symbol: H  # 59    coordinates: [  0.600559760000000,  0.783120510000000,  0.220196080000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 60    coordinates: [  0.399440240000000,  0.783120510000000,  0.279803920000000 ]    mass: 1.007940    reduced_to: 32  - symbol: H  # 61    coordinates: [  0.731233360000000,  0.750989340000000,  0.827703190000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 62    coordinates: [  0.268766640000000,  0.750989340000000,  0.672296810000000 ]    mass: 1.007940    reduced_to: 34  - symbol: H  # 63    coordinates: [  0.768766640000000,  0.749010660000000,  0.172296810000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 64    coordinates: [  0.231233360000000,  0.749010660000000,  0.327703190000000 ]    mass: 1.007940    reduced_to: 36  - symbol: H  # 65    coordinates: [  0.899151180000000,  0.853276180000000,  0.025256420000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 66    coordinates: [  0.100848820000000,  0.853276180000000,  0.474743580000000 ]    mass: 1.007940    reduced_to: 38  - symbol: H  # 67    coordinates: [  0.600848820000000,  0.646723820000000,  0.974743580000000 ]    mass: 1.007940    reduced_to: 39  - symbol: H  # 68    coordinates: [  0.399151180000000,  0.646723820000000,  0.525256420000000 ]    mass: 1.007940    reduced_to: 40  - symbol: H  # 69    coordinates: [  0.754335410000000,  0.999954880000000,  0.809532170000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 70    coordinates: [  0.745664590000000,  0.499954880000000,  0.690467830000000 ]    mass: 1.007940    reduced_to: 42  - symbol: H  # 71    coordinates: [  0.745664590000000,  0.500045120000000,  0.190467830000000 ]    mass: 1.007940    reduced_to: 43  - symbol: H  # 72    coordinates: [  0.754335410000000,  0.000045120000000,  0.309532170000000 ]    mass: 1.007940    reduced_to: 44  - symbol: H  # 73    coordinates: [  0.918117940000000,  0.959456020000000,  0.778566920000000 ]    mass: 1.007940    reduced_to: 45  - symbol: H  # 74    coordinates: [  0.581882060000000,  0.459456020000000,  0.721433080000000 ]    mass: 1.007940    reduced_to: 46  - symbol: H  # 75    coordinates: [  0.581882060000000,  0.540543980000000,  0.221433080000000 ]    mass: 1.007940    reduced_to: 47  - symbol: H  # 76    coordinates: [  0.918117940000000,  0.040543980000000,  0.278566920000000 ]    mass: 1.007940    reduced_to: 48  - symbol: H  # 77    coordinates: [  0.058895660000000,  0.603464990000000,  0.125048780000000 ]    mass: 1.007940    reduced_to: 49  - symbol: H  # 78    coordinates: [  0.941104340000000,  0.603464990000000,  0.374951220000000 ]    mass: 1.007940    reduced_to: 50  - symbol: H  # 79    coordinates: [  0.441104340000000,  0.896535010000000,  0.874951220000000 ]    mass: 1.007940    reduced_to: 51  - symbol: H  # 80    coordinates: [  0.558895660000000,  0.896535010000000,  0.625048780000000 ]    mass: 1.007940    reduced_to: 52supercell:  lattice:  - [    13.938174470000000,     0.000000000000000,    -0.036817630000000 ] # a  - [     0.000000000000000,     9.971130779999999,     0.000000000000000 ] # b  - [    -3.533389550000000,     0.000000000000000,     7.643154840000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.407112860000000,  0.336987870000000,  0.483363800000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.592887140000000,  0.336987870000000,  0.016636200000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.092887140000000,  0.163012130000000,  0.516636200000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.907112860000000,  0.163012130000000,  0.983363800000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.142353000000000,  0.574697660000000,  0.475356150000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.357647000000000,  0.074697660000000,  0.024643850000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 7    coordinates: [  0.357647000000000,  0.925302340000000,  0.524643850000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.142353000000000,  0.425302340000000,  0.975356150000000 ]    mass: 137.327000    reduced_to: 8  - symbol: Ba # 9    coordinates: [  0.907112860000000,  0.836987870000000,  0.483363800000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 10    coordinates: [  0.092887140000000,  0.836987870000000,  0.016636200000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 11    coordinates: [  0.592887140000000,  0.663012130000000,  0.516636200000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 12    coordinates: [  0.407112860000000,  0.663012130000000,  0.983363800000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 13    coordinates: [  0.642353000000000,  0.074697660000000,  0.475356150000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 14    coordinates: [  0.857647000000000,  0.574697660000000,  0.024643850000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 15    coordinates: [  0.857647000000000,  0.425302340000000,  0.524643850000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 16    coordinates: [  0.642353000000000,  0.925302340000000,  0.975356150000000 ]    mass: 137.327000    reduced_to: 8  - symbol: Al # 17    coordinates: [  0.322012540000000,  0.355962740000000,  0.797040870000000 ]    mass: 26.981539    reduced_to: 17  - symbol: Al # 18    coordinates: [  0.177987460000000,  0.855962740000000,  0.702959130000000 ]    mass: 26.981539    reduced_to: 18  - symbol: Al # 19    coordinates: [  0.177987460000000,  0.144037260000000,  0.202959130000000 ]    mass: 26.981539    reduced_to: 19  - symbol: Al # 20    coordinates: [  0.322012540000000,  0.644037260000000,  0.297040870000000 ]    mass: 26.981539    reduced_to: 20  - symbol: Al # 21    coordinates: [  0.822012540000000,  0.855962740000000,  0.797040870000000 ]    mass: 26.981539    reduced_to: 17  - symbol: Al # 22    coordinates: [  0.677987460000000,  0.355962740000000,  0.702959130000000 ]    mass: 26.981539    reduced_to: 18  - symbol: Al # 23    coordinates: [  0.677987460000000,  0.644037260000000,  0.202959130000000 ]    mass: 26.981539    reduced_to: 19  - symbol: Al # 24    coordinates: [  0.822012540000000,  0.144037260000000,  0.297040870000000 ]    mass: 26.981539    reduced_to: 20  - 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