# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5fe6e1f4-2d78-49bc-b59a-04b7a01e8645/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 LiBeN / P2_1/c (14) / materials id 29463](https://mdr.nims.go.jp/datasets/36242a6b-d7f0-4c86-8c35-8c716ffbeb91) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 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:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.510713709999999, 0.000000000000000, -0.028535580000000 ] # a - [ 0.000000000000000, 4.708754880000000, 0.000000000000000 ] # b - [ -3.318961890000000, 0.000000000000000, 4.745406760000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.323479240000000, 0.544850680000000, 0.088511710000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.676520760000000, 0.044850680000000, 0.411488290000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.676520760000000, 0.455149320000000, 0.911488290000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.323479240000000, 0.955149320000000, 0.588511710000000 ] mass: 6.941000 - symbol: Be # 5 coordinates: [ 0.083999460000000, 0.393810750000000, 0.393826970000000 ] mass: 9.012182 - symbol: Be # 6 coordinates: [ 0.916000540000000, 0.893810750000000, 0.106173030000000 ] mass: 9.012182 - symbol: Be # 7 coordinates: [ 0.916000540000000, 0.606189250000000, 0.606173030000000 ] mass: 9.012182 - symbol: Be # 8 coordinates: [ 0.083999460000000, 0.106189250000000, 0.893826970000000 ] mass: 9.012182 - symbol: N # 9 coordinates: [ 0.153154400000000, 0.197144610000000, 0.199673730000000 ] mass: 14.006700 - symbol: N # 10 coordinates: [ 0.846845600000000, 0.697144610000000, 0.300326270000000 ] mass: 14.006700 - symbol: N # 11 coordinates: [ 0.846845600000000, 0.802855390000000, 0.800326270000000 ] mass: 14.006700 - symbol: N # 12 coordinates: [ 0.153154400000000, 0.302855390000000, 0.699673730000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.222679666697285, 0.000000000000000, 0.155743303962038 ] # a* - [ 0.000000000000000, 0.212370366579795, 0.000000000000000 ] # b* - [ 0.001339040837758, 0.000000000000000, 0.211666623391769 ] # c*unit_cell: lattice: - [ 4.510713710000000, 0.000000000000000, -0.028535580000000 ] # a - [ 0.000000000000000, 4.708754880000000, 0.000000000000000 ] # b - [ -3.318961890000000, 0.000000000000000, 4.745406760000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.323479240000000, 0.544850680000000, 0.088511710000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.676520760000000, 0.044850680000000, 0.411488290000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.676520760000000, 0.455149320000000, 0.911488290000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.323479240000000, 0.955149320000000, 0.588511710000000 ] mass: 6.941000 reduced_to: 4 - symbol: Be # 5 coordinates: [ 0.083999460000000, 0.393810750000000, 0.393826970000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 6 coordinates: [ 0.916000540000000, 0.893810750000000, 0.106173030000000 ] mass: 9.012182 reduced_to: 6 - symbol: Be # 7 coordinates: [ 0.916000540000000, 0.606189250000000, 0.606173030000000 ] mass: 9.012182 reduced_to: 7 - symbol: Be # 8 coordinates: [ 0.083999460000000, 0.106189250000000, 0.893826970000000 ] mass: 9.012182 reduced_to: 8 - symbol: N # 9 coordinates: [ 0.153154400000000, 0.197144610000000, 0.199673730000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.846845600000000, 0.697144610000000, 0.300326270000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.846845600000000, 0.802855390000000, 0.800326270000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.153154400000000, 0.302855390000000, 0.699673730000000 ] mass: 14.006700 reduced_to: 12supercell: lattice: - [ 13.532141129999999, 0.000000000000000, -0.085606740000000 ] # a - [ 0.000000000000000, 9.417509760000000, 0.000000000000000 ] # b - [ -6.637923780000000, 0.000000000000000, 9.490813520000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.107826413333333, 0.272425340000000, 0.044255855000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.441159746666667, 0.272425340000000, 0.044255855000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.774493080000000, 0.272425340000000, 0.044255855000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.107826413333333, 0.772425340000000, 0.044255855000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.441159746666667, 0.772425340000000, 0.044255855000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.774493080000000, 0.772425340000000, 0.044255855000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.107826413333333, 0.272425340000000, 0.544255855000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.441159746666667, 0.272425340000000, 0.544255855000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.774493080000000, 0.272425340000000, 0.544255855000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.107826413333333, 0.772425340000000, 0.544255855000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.441159746666667, 0.772425340000000, 0.544255855000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.774493080000000, 0.772425340000000, 0.544255855000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.225506920000000, 0.022425340000000, 0.205744145000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.558840253333333, 0.022425340000000, 0.205744145000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.892173586666667, 0.022425340000000, 0.205744145000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.225506920000000, 0.522425340000000, 0.205744145000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.558840253333333, 0.522425340000000, 0.205744145000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 18 coordinates: [ 0.892173586666667, 0.522425340000000, 0.205744145000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 19 coordinates: [ 0.225506920000000, 0.022425340000000, 0.705744145000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 20 coordinates: [ 0.558840253333333, 0.022425340000000, 0.705744145000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 21 coordinates: [ 0.892173586666667, 0.022425340000000, 0.705744145000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 22 coordinates: [ 0.225506920000000, 0.522425340000000, 0.705744145000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 23 coordinates: [ 0.558840253333333, 0.522425340000000, 0.705744145000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 24 coordinates: [ 0.892173586666667, 0.522425340000000, 0.705744145000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 25 coordinates: [ 0.225506920000000, 0.227574660000000, 0.455744145000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.558840253333333, 0.227574660000000, 0.455744145000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.892173586666667, 0.227574660000000, 0.455744145000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.225506920000000, 0.727574660000000, 0.455744145000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.558840253333333, 0.727574660000000, 0.455744145000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 30 coordinates: [ 0.892173586666667, 0.727574660000000, 0.455744145000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 31 coordinates: [ 0.225506920000000, 0.227574660000000, 0.955744145000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 32 coordinates: [ 0.558840253333333, 0.227574660000000, 0.955744145000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 33 coordinates: [ 0.892173586666667, 0.227574660000000, 0.955744145000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 34 coordinates: [ 0.225506920000000, 0.727574660000000, 0.955744145000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 35 coordinates: [ 0.558840253333333, 0.727574660000000, 0.955744145000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 36 coordinates: [ 0.892173586666667, 0.727574660000000, 0.955744145000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 37 coordinates: [ 0.107826413333333, 0.477574660000000, 0.294255855000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.441159746666667, 0.477574660000000, 0.294255855000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.774493080000000, 0.477574660000000, 0.294255855000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 40 coordinates: [ 0.107826413333333, 0.977574660000000, 0.294255855000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 41 coordinates: [ 0.441159746666667, 0.977574660000000, 0.294255855000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 42 coordinates: [ 0.774493080000000, 0.977574660000000, 0.294255855000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 43 coordinates: [ 0.107826413333333, 0.477574660000000, 0.794255855000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 44 coordinates: [ 0.441159746666667, 0.477574660000000, 0.794255855000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 45 coordinates: [ 0.774493080000000, 0.477574660000000, 0.794255855000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 46 coordinates: [ 0.107826413333333, 0.977574660000000, 0.794255855000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 47 coordinates: [ 0.441159746666667, 0.977574660000000, 0.794255855000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 48 coordinates: [ 0.774493080000000, 0.977574660000000, 0.794255855000000 ] mass: 6.941000 reduced_to: 37 - symbol: Be # 49 coordinates: [ 0.027999820000000, 0.196905375000000, 0.196913485000000 ] mass: 9.012182 reduced_to: 49 - symbol: Be # 50 coordinates: [ 0.361333153333333, 0.196905375000000, 0.196913485000000 ] mass: 9.012182 reduced_to: 49 - symbol: Be # 51 coordinates: [ 0.694666486666667, 0.196905375000000, 0.196913485000000 ] mass: 9.012182 reduced_to: 49 - 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