# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d3ba06a1-1b17-461d-b737-4516bba10ed3/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 Nb3SI7 / P2_1/c (14) / materials id 541158](https://mdr.nims.go.jp/datasets/8e788ffe-d063-4807-80e1-d25a8bca5729)

## 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:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    15.586924229999999,     0.000000000000000,     0.119195230000000 ] # a  - [     0.000000000000000,    12.458360770000001,     0.000000000000000 ] # b  - [    -1.212439160000000,     0.000000000000000,     7.686874180000000 ] # c  points:  - symbol: I  # 1    coordinates: [  0.865064390000000,  0.775531090000000,  0.922079460000000 ]    mass: 126.904470  - symbol: I  # 2    coordinates: [  0.134935610000000,  0.275531090000000,  0.577920540000000 ]    mass: 126.904470  - symbol: I  # 3    coordinates: [  0.134935610000000,  0.224468910000000,  0.077920540000000 ]    mass: 126.904470  - symbol: I  # 4    coordinates: [  0.865064390000000,  0.724468910000000,  0.422079460000000 ]    mass: 126.904470  - symbol: I  # 5    coordinates: [  0.767663870000000,  0.987482130000000,  0.580655630000000 ]    mass: 126.904470  - symbol: I  # 6    coordinates: [  0.232336130000000,  0.487482130000000,  0.919344370000000 ]    mass: 126.904470  - symbol: I  # 7    coordinates: [  0.232336130000000,  0.012517870000000,  0.419344370000000 ]    mass: 126.904470  - symbol: I  # 8    coordinates: [  0.767663870000000,  0.512517870000000,  0.080655630000000 ]    mass: 126.904470  - symbol: I  # 9    coordinates: [  0.624569240000000,  0.254311620000000,  0.566015330000000 ]    mass: 126.904470  - symbol: I  # 10    coordinates: [  0.375430760000000,  0.754311620000000,  0.933984670000000 ]    mass: 126.904470  - symbol: I  # 11    coordinates: [  0.375430760000000,  0.745688380000000,  0.433984670000000 ]    mass: 126.904470  - symbol: I  # 12    coordinates: [  0.624569240000000,  0.245688380000000,  0.066015330000000 ]    mass: 126.904470  - symbol: I  # 13    coordinates: [  0.631646060000000,  0.717786270000000,  0.636041430000000 ]    mass: 126.904470  - symbol: I  # 14    coordinates: [  0.368353940000000,  0.217786270000000,  0.863958570000000 ]    mass: 126.904470  - symbol: I  # 15    coordinates: [  0.368353940000000,  0.282213730000000,  0.363958570000000 ]    mass: 126.904470  - symbol: I  # 16    coordinates: [  0.631646060000000,  0.782213730000000,  0.136041430000000 ]    mass: 126.904470  - symbol: I  # 17    coordinates: [  0.861780180000000,  0.227357930000000,  0.879095910000000 ]    mass: 126.904470  - symbol: I  # 18    coordinates: [  0.138219820000000,  0.727357930000000,  0.620904090000000 ]    mass: 126.904470  - symbol: I  # 19    coordinates: [  0.138219820000000,  0.772642070000000,  0.120904090000000 ]    mass: 126.904470  - symbol: I  # 20    coordinates: [  0.861780180000000,  0.272642070000000,  0.379095910000000 ]    mass: 126.904470  - symbol: I  # 21    coordinates: [  0.977560550000000,  0.006140970000000,  0.236737730000000 ]    mass: 126.904470  - symbol: I  # 22    coordinates: [  0.022439450000000,  0.506140970000000,  0.263262270000000 ]    mass: 126.904470  - symbol: I  # 23    coordinates: [  0.022439450000000,  0.993859030000000,  0.763262270000000 ]    mass: 126.904470  - symbol: I  # 24    coordinates: [  0.977560550000000,  0.493859030000000,  0.736737730000000 ]    mass: 126.904470  - symbol: I  # 25    coordinates: [  0.550214610000000,  0.995481000000000,  0.773431500000000 ]    mass: 126.904470  - symbol: I  # 26    coordinates: [  0.449785390000000,  0.495481000000000,  0.726568500000000 ]    mass: 126.904470  - symbol: I  # 27    coordinates: [  0.449785390000000,  0.004519000000000,  0.226568500000000 ]    mass: 126.904470  - symbol: I  # 28    coordinates: [  0.550214610000000,  0.504519000000000,  0.273431500000000 ]    mass: 126.904470  - symbol: Nb # 29    coordinates: [  0.706534320000000,  0.111193890000000,  0.842230340000000 ]    mass: 92.906380  - symbol: Nb # 30    coordinates: [  0.293465680000000,  0.611193890000000,  0.657769660000000 ]    mass: 92.906380  - symbol: Nb # 31    coordinates: [  0.293465680000000,  0.888806110000000,  0.157769660000000 ]    mass: 92.906380  - symbol: Nb # 32    coordinates: [  0.706534320000000,  0.388806110000000,  0.342230340000000 ]    mass: 92.906380  - symbol: Nb # 33    coordinates: [  0.708407710000000,  0.888747460000000,  0.869487460000000 ]    mass: 92.906380  - symbol: Nb # 34    coordinates: [  0.291592290000000,  0.388747460000000,  0.630512540000000 ]    mass: 92.906380  - symbol: Nb # 35    coordinates: [  0.291592290000000,  0.111252540000000,  0.130512540000000 ]    mass: 92.906380  - symbol: Nb # 36    coordinates: [  0.708407710000000,  0.611252540000000,  0.369487460000000 ]    mass: 92.906380  - symbol: Nb # 37    coordinates: [  0.862612000000000,  0.001934490000000,  0.916977240000000 ]    mass: 92.906380  - symbol: Nb # 38    coordinates: [  0.137388000000000,  0.501934490000000,  0.583022760000000 ]    mass: 92.906380  - symbol: Nb # 39    coordinates: [  0.137388000000000,  0.998065510000000,  0.083022760000000 ]    mass: 92.906380  - symbol: Nb # 40    coordinates: [  0.862612000000000,  0.498065510000000,  0.416977240000000 ]    mass: 92.906380  - symbol: S  # 41    coordinates: [  0.753854750000000,  0.012557320000000,  0.107284320000000 ]    mass: 32.065000  - symbol: S  # 42    coordinates: [  0.246145250000000,  0.512557320000000,  0.392715680000000 ]    mass: 32.065000  - symbol: S  # 43    coordinates: [  0.246145250000000,  0.987442680000000,  0.892715680000000 ]    mass: 32.065000  - symbol: S  # 44    coordinates: [  0.753854750000000,  0.487442680000000,  0.607284320000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.064079049082780,     0.000000000000000,     0.010107092509159 ] # a*  - [     0.000000000000000,     0.080267381757640,     0.000000000000000 ] # b*  - [    -0.000993631067031,     0.000000000000000,     0.129935167324898 ] # c*unit_cell:  lattice:  - [    15.586924229999999,     0.000000000000000,     0.119195230000000 ] # a  - [     0.000000000000000,    12.458360770000001,     0.000000000000000 ] # b  - [    -1.212439160000000,     0.000000000000000,     7.686874180000000 ] # c  points:  - symbol: I  # 1    coordinates: [  0.865064390000000,  0.775531090000000,  0.922079460000000 ]    mass: 126.904470    reduced_to: 1  - symbol: I  # 2    coordinates: [  0.134935610000000,  0.275531090000000,  0.577920540000000 ]    mass: 126.904470    reduced_to: 2  - symbol: I  # 3    coordinates: [  0.134935610000000,  0.224468910000000,  0.077920540000000 ]    mass: 126.904470    reduced_to: 3  - symbol: I  # 4    coordinates: [  0.865064390000000,  0.724468910000000,  0.422079460000000 ]    mass: 126.904470    reduced_to: 4  - symbol: I  # 5    coordinates: [  0.767663870000000,  0.987482130000000,  0.580655630000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 6    coordinates: [  0.232336130000000,  0.487482130000000,  0.919344370000000 ]    mass: 126.904470    reduced_to: 6  - symbol: I  # 7    coordinates: [  0.232336130000000,  0.012517870000000,  0.419344370000000 ]    mass: 126.904470    reduced_to: 7  - symbol: I  # 8    coordinates: [  0.767663870000000,  0.512517870000000,  0.080655630000000 ]    mass: 126.904470    reduced_to: 8  - symbol: I  # 9    coordinates: [  0.624569240000000,  0.254311620000000,  0.566015330000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 10    coordinates: [  0.375430760000000,  0.754311620000000,  0.933984670000000 ]    mass: 126.904470    reduced_to: 10  - symbol: I  # 11    coordinates: [  0.375430760000000,  0.745688380000000,  0.433984670000000 ]    mass: 126.904470    reduced_to: 11  - symbol: I  # 12    coordinates: [  0.624569240000000,  0.245688380000000,  0.066015330000000 ]    mass: 126.904470    reduced_to: 12  - symbol: I  # 13    coordinates: [  0.631646060000000,  0.717786270000000,  0.636041430000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 14    coordinates: [  0.368353940000000,  0.217786270000000,  0.863958570000000 ]    mass: 126.904470    reduced_to: 14  - symbol: I  # 15    coordinates: [  0.368353940000000,  0.282213730000000,  0.363958570000000 ]    mass: 126.904470    reduced_to: 15  - symbol: I  # 16    coordinates: [  0.631646060000000,  0.782213730000000,  0.136041430000000 ]    mass: 126.904470    reduced_to: 16  - symbol: I  # 17    coordinates: [  0.861780180000000,  0.227357930000000,  0.879095910000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 18    coordinates: [  0.138219820000000,  0.727357930000000,  0.620904090000000 ]    mass: 126.904470    reduced_to: 18  - symbol: I  # 19    coordinates: [  0.138219820000000,  0.772642070000000,  0.120904090000000 ]    mass: 126.904470    reduced_to: 19  - symbol: I  # 20    coordinates: [  0.861780180000000,  0.272642070000000,  0.379095910000000 ]    mass: 126.904470    reduced_to: 20  - symbol: I  # 21    coordinates: [  0.977560550000000,  0.006140970000000,  0.236737730000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 22    coordinates: [  0.022439450000000,  0.506140970000000,  0.263262270000000 ]    mass: 126.904470    reduced_to: 22  - symbol: I  # 23    coordinates: [  0.022439450000000,  0.993859030000000,  0.763262270000000 ]    mass: 126.904470    reduced_to: 23  - symbol: I  # 24    coordinates: [  0.977560550000000,  0.493859030000000,  0.736737730000000 ]    mass: 126.904470    reduced_to: 24  - symbol: I  # 25    coordinates: [  0.550214610000000,  0.995481000000000,  0.773431500000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 26    coordinates: [  0.449785390000000,  0.495481000000000,  0.726568500000000 ]    mass: 126.904470    reduced_to: 26  - symbol: I  # 27    coordinates: [  0.449785390000000,  0.004519000000000,  0.226568500000000 ]    mass: 126.904470    reduced_to: 27  - symbol: I  # 28    coordinates: [  0.550214610000000,  0.504519000000000,  0.273431500000000 ]    mass: 126.904470    reduced_to: 28  - symbol: Nb # 29    coordinates: [  0.706534320000000,  0.111193890000000,  0.842230340000000 ]    mass: 92.906380    reduced_to: 29  - symbol: Nb # 30    coordinates: [  0.293465680000000,  0.611193890000000,  0.657769660000000 ]    mass: 92.906380    reduced_to: 30  - symbol: Nb # 31    coordinates: [  0.293465680000000,  0.888806110000000,  0.157769660000000 ]    mass: 92.906380    reduced_to: 31  - symbol: Nb # 32    coordinates: [  0.706534320000000,  0.388806110000000,  0.342230340000000 ]    mass: 92.906380    reduced_to: 32  - symbol: Nb # 33    coordinates: [  0.708407710000000,  0.888747460000000,  0.869487460000000 ]    mass: 92.906380    reduced_to: 33  - symbol: Nb # 34    coordinates: [  0.291592290000000,  0.388747460000000,  0.630512540000000 ]    mass: 92.906380    reduced_to: 34  - symbol: Nb # 35    coordinates: [  0.291592290000000,  0.111252540000000,  0.130512540000000 ]    mass: 92.906380    reduced_to: 35  - symbol: Nb # 36    coordinates: [  0.708407710000000,  0.611252540000000,  0.369487460000000 ]    mass: 92.906380    reduced_to: 36  - symbol: Nb # 37    coordinates: [  0.862612000000000,  0.001934490000000,  0.916977240000000 ]    mass: 92.906380    reduced_to: 37  - symbol: Nb # 38    coordinates: [  0.137388000000000,  0.501934490000000,  0.583022760000000 ]    mass: 92.906380    reduced_to: 38  - symbol: Nb # 39    coordinates: [  0.137388000000000,  0.998065510000000,  0.083022760000000 ]    mass: 92.906380    reduced_to: 39  - symbol: Nb # 40    coordinates: [  0.862612000000000,  0.498065510000000,  0.416977240000000 ]    mass: 92.906380    reduced_to: 40  - symbol: S  # 41    coordinates: [  0.753854750000000,  0.012557320000000,  0.107284320000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.246145250000000,  0.512557320000000,  0.392715680000000 ]    mass: 32.065000    reduced_to: 42  - symbol: S  # 43    coordinates: [  0.246145250000000,  0.987442680000000,  0.892715680000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 44    coordinates: [  0.753854750000000,  0.487442680000000,  0.607284320000000 ]    mass: 32.065000    reduced_to: 44supercell:  lattice:  - [    15.586924229999999,     0.000000000000000,     0.119195230000000 ] # a  - [     0.000000000000000,    12.458360770000001,     0.000000000000000 ] # b  - [    -2.424878320000000,     0.000000000000000,    15.373748360000000 ] # c  points:  - symbol: I  # 1    coordinates: [  0.865064390000000,  0.775531090000000,  0.461039730000000 ]    mass: 126.904470    reduced_to: 1  - symbol: I  # 2    coordinates: [  0.865064390000000,  0.775531090000000,  0.961039730000000 ]    mass: 126.904470    reduced_to: 1  - symbol: I  # 3    coordinates: [  0.134935610000000,  0.275531090000000,  0.288960270000000 ]    mass: 126.904470    reduced_to: 3  - symbol: I  # 4    coordinates: [  0.134935610000000,  0.275531090000000,  0.788960270000000 ]    mass: 126.904470    reduced_to: 3  - symbol: I  # 5    coordinates: [  0.134935610000000,  0.224468910000000,  0.038960270000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 6    coordinates: [  0.134935610000000,  0.224468910000000,  0.538960270000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 7    coordinates: [  0.865064390000000,  0.724468910000000,  0.211039730000000 ]    mass: 126.904470    reduced_to: 7  - symbol: I  # 8    coordinates: [  0.865064390000000,  0.724468910000000,  0.711039730000000 ]    mass: 126.904470    reduced_to: 7  - symbol: I  # 9    coordinates: [  0.767663870000000,  0.987482130000000,  0.290327815000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 10    coordinates: [  0.767663870000000,  0.987482130000000,  0.790327815000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 11    coordinates: [  0.232336130000000,  0.487482130000000,  0.459672185000000 ]    mass: 126.904470    reduced_to: 11  - symbol: I  # 12    coordinates: [  0.232336130000000,  0.487482130000000,  0.959672185000000 ]    mass: 126.904470    reduced_to: 11  - symbol: I  # 13    coordinates: [  0.232336130000000,  0.012517870000000,  0.209672185000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 14    coordinates: [  0.232336130000000,  0.012517870000000,  0.709672185000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 15    coordinates: [  0.767663870000000,  0.512517870000000,  0.040327815000000 ]    mass: 126.904470    reduced_to: 15  - symbol: I  # 16    coordinates: [  0.767663870000000,  0.512517870000000,  0.540327815000000 ]    mass: 126.904470    reduced_to: 15  - symbol: I  # 17    coordinates: [  0.624569240000000,  0.254311620000000,  0.283007665000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 18    coordinates: [  0.624569240000000,  0.254311620000000,  0.783007665000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 19    coordinates: [  0.375430760000000,  0.754311620000000,  0.466992335000000 ]    mass: 126.904470    reduced_to: 19  - symbol: I  # 20    coordinates: [  0.375430760000000,  0.754311620000000,  0.966992335000000 ]    mass: 126.904470    reduced_to: 19  - symbol: I  # 21    coordinates: [  0.375430760000000,  0.745688380000000,  0.216992335000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 22    coordinates: [  0.375430760000000,  0.745688380000000,  0.716992335000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 23    coordinates: [  0.624569240000000,  0.245688380000000,  0.033007665000000 ]    mass: 126.904470    reduced_to: 23  - symbol: I  # 24    coordinates: [  0.624569240000000,  0.245688380000000,  0.533007665000000 ]    mass: 126.904470    reduced_to: 23  - symbol: I  # 25    coordinates: [  0.631646060000000,  0.717786270000000,  0.318020715000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 26    coordinates: [  0.631646060000000,  0.717786270000000,  0.818020715000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 27    coordinates: [  0.368353940000000,  0.217786270000000,  0.431979285000000 ]    mass: 126.904470    reduced_to: 27  - symbol: I  # 28    coordinates: [  0.368353940000000,  0.217786270000000,  0.931979285000000 ]    mass: 126.904470    reduced_to: 27  - symbol: I  # 29    coordinates: [  0.368353940000000,  0.282213730000000,  0.181979285000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 30    coordinates: [  0.368353940000000,  0.282213730000000,  0.681979285000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 31    coordinates: [  0.631646060000000,  0.782213730000000,  0.068020715000000 ]    mass: 126.904470    reduced_to: 31  - symbol: I  # 32    coordinates: [  0.631646060000000,  0.782213730000000,  0.568020715000000 ]    mass: 126.904470    reduced_to: 31  - symbol: I  # 33    coordinates: [  0.861780180000000,  0.227357930000000,  0.439547955000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 34    coordinates: [  0.861780180000000,  0.227357930000000,  0.939547955000000 ]    mass: 126.904470    reduced_to: 33  - 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