# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/04ff81c4-1f44-434e-93ff-92486b469a22/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 LiSiB6 / Cmce (64) / materials id 973391](https://mdr.nims.go.jp/datasets/14dd939a-1213-448c-bc38-d4c690b2f9f3) ## 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: "Cmce" number: 64 Hall_symbol: "-C 2bc 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: B # 9 coordinates: [ 0.313893700000000, 0.155589880000000, 0.531314200000000 ] mass: 10.811000 - symbol: B # 10 coordinates: [ 0.844410120000000, 0.686106300000000, 0.531314200000000 ] mass: 10.811000 - symbol: B # 11 coordinates: [ 0.848256790000000, 0.151743210000000, 0.556273620000000 ] mass: 10.811000 - symbol: B # 12 coordinates: [ 0.100831790000000, 0.899168210000000, 0.650252940000000 ] mass: 10.811000 - symbol: B # 13 coordinates: [ 0.119768260000000, 0.198065620000000, 0.665896170000000 ] mass: 10.811000 - symbol: B # 14 coordinates: [ 0.801934380000000, 0.880231740000000, 0.665896170000000 ] mass: 10.811000 - symbol: B # 15 coordinates: [ 0.301934380000000, 0.380231740000000, 0.834103830000000 ] mass: 10.811000 - symbol: B # 16 coordinates: [ 0.619768260000000, 0.698065620000000, 0.834103830000000 ] mass: 10.811000 - symbol: B # 17 coordinates: [ 0.600831790000000, 0.399168210000000, 0.849747060000000 ] mass: 10.811000 - symbol: B # 18 coordinates: [ 0.348256790000000, 0.651743210000000, 0.943726380000000 ] mass: 10.811000 - 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[ 12.155344800000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.961503750000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.402688149999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.250000000000000, 0.174032550000000, 0.659797840000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.750000000000000, 0.174032550000000, 0.659797840000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.174032550000000, 0.840202160000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.174032550000000, 0.840202160000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 5 coordinates: [ 0.250000000000000, 0.325967450000000, 0.159797840000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.750000000000000, 0.325967450000000, 0.159797840000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.325967450000000, 0.340202160000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.325967450000000, 0.340202160000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.674032550000000, 0.659797840000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.674032550000000, 0.659797840000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.250000000000000, 0.674032550000000, 0.840202160000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 12 coordinates: [ 0.750000000000000, 0.674032550000000, 0.840202160000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.825967450000000, 0.159797840000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.825967450000000, 0.159797840000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 15 coordinates: [ 0.250000000000000, 0.825967450000000, 0.340202160000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 16 coordinates: [ 0.750000000000000, 0.825967450000000, 0.340202160000000 ] mass: 6.941000 reduced_to: 7 - symbol: Si # 17 coordinates: [ 0.000000000000000, 0.333750510000000, 0.620968040000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.500000000000000, 0.333750510000000, 0.620968040000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.250000000000000, 0.333750510000000, 0.879031960000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.750000000000000, 0.333750510000000, 0.879031960000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 21 coordinates: [ 0.000000000000000, 0.166249490000000, 0.120968040000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.500000000000000, 0.166249490000000, 0.120968040000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 23 coordinates: [ 0.250000000000000, 0.166249490000000, 0.379031960000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.750000000000000, 0.166249490000000, 0.379031960000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 25 coordinates: [ 0.250000000000000, 0.833750510000000, 0.620968040000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 26 coordinates: [ 0.750000000000000, 0.833750510000000, 0.620968040000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 27 coordinates: [ 0.000000000000000, 0.833750510000000, 0.879031960000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 28 coordinates: [ 0.500000000000000, 0.833750510000000, 0.879031960000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 29 coordinates: [ 0.250000000000000, 0.666249490000000, 0.120968040000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 30 coordinates: [ 0.750000000000000, 0.666249490000000, 0.120968040000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 31 coordinates: [ 0.000000000000000, 0.666249490000000, 0.379031960000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 32 coordinates: [ 0.500000000000000, 0.666249490000000, 0.379031960000000 ] mass: 28.085500 reduced_to: 23 - symbol: B # 33 coordinates: [ 0.367370895000000, 0.420848090000000, 0.531314200000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 34 coordinates: [ 0.867370895000000, 0.420848090000000, 0.531314200000000 ] mass: 10.811000 reduced_to: 33 - 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