# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4db1bc25-0037-482b-bf2d-6ed777edea5b/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 Li3BS3 / Pnma (62) / materials id 5614](https://mdr.nims.go.jp/datasets/5d05bb23-051e-4e2e-8c37-90b15e29e7cf) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.081929580000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.955379190000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.107930640000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.672844190000000, 0.992527460000000, 0.596443670000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.827155810000000, 0.007472540000000, 0.096443670000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.172844190000000, 0.507472540000000, 0.903556330000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.327155810000000, 0.492527460000000, 0.403556330000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.327155810000000, 0.007472540000000, 0.403556330000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.172844190000000, 0.992527460000000, 0.903556330000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.827155810000000, 0.492527460000000, 0.096443670000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.672844190000000, 0.507472540000000, 0.596443670000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.991690650000000, 0.750000000000000, 0.551746320000000 ] mass: 6.941000 - 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symbol: S # 25 coordinates: [ 0.199859930000000, 0.750000000000000, 0.842175910000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.300140070000000, 0.250000000000000, 0.342175910000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.699859930000000, 0.750000000000000, 0.657824090000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.800140070000000, 0.250000000000000, 0.157824090000000 ] mass: 32.065000 reduced_to: 28supercell: lattice: - [ 16.163859160000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.955379190000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.215861280000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.336422095000000, 0.992527460000000, 0.298221835000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.836422095000000, 0.992527460000000, 0.298221835000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.336422095000000, 0.992527460000000, 0.798221835000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.836422095000000, 0.992527460000000, 0.798221835000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.413577905000000, 0.007472540000000, 0.048221835000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.913577905000000, 0.007472540000000, 0.048221835000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.413577905000000, 0.007472540000000, 0.548221835000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.913577905000000, 0.007472540000000, 0.548221835000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.086422095000000, 0.507472540000000, 0.451778165000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.586422095000000, 0.507472540000000, 0.451778165000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.086422095000000, 0.507472540000000, 0.951778165000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.586422095000000, 0.507472540000000, 0.951778165000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.163577905000000, 0.492527460000000, 0.201778165000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.663577905000000, 0.492527460000000, 0.201778165000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.163577905000000, 0.492527460000000, 0.701778165000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.663577905000000, 0.492527460000000, 0.701778165000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.163577905000000, 0.007472540000000, 0.201778165000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.663577905000000, 0.007472540000000, 0.201778165000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.163577905000000, 0.007472540000000, 0.701778165000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.663577905000000, 0.007472540000000, 0.701778165000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.086422095000000, 0.992527460000000, 0.451778165000000 ] mass: 6.941000 reduced_to: 21 - 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symbol: Li # 31 coordinates: [ 0.336422095000000, 0.507472540000000, 0.798221835000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 32 coordinates: [ 0.836422095000000, 0.507472540000000, 0.798221835000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 33 coordinates: [ 0.495845325000000, 0.750000000000000, 0.275873160000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.995845325000000, 0.750000000000000, 0.275873160000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 35 coordinates: [ 0.495845325000000, 0.750000000000000, 0.775873160000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 36 coordinates: [ 0.995845325000000, 0.750000000000000, 0.775873160000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 37 coordinates: [ 0.254154675000000, 0.250000000000000, 0.025873160000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.754154675000000, 0.250000000000000, 0.025873160000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.254154675000000, 0.250000000000000, 0.525873160000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 40 coordinates: [ 0.754154675000000, 0.250000000000000, 0.525873160000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 41 coordinates: [ 0.245845325000000, 0.750000000000000, 0.474126840000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 42 coordinates: [ 0.745845325000000, 0.750000000000000, 0.474126840000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 43 coordinates: [ 0.245845325000000, 0.750000000000000, 0.974126840000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 44 coordinates: [ 0.745845325000000, 0.750000000000000, 0.974126840000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 45 coordinates: [ 0.004154675000000, 0.250000000000000, 0.224126840000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 46 coordinates: [ 0.504154675000000, 0.250000000000000, 0.224126840000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 47 coordinates: [ 0.004154675000000, 0.250000000000000, 0.724126840000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 48 coordinates: [ 0.504154675000000, 0.250000000000000, 0.724126840000000 ] mass: 6.941000 reduced_to: 45 - 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symbol: S # 85 coordinates: [ 0.213204695000000, 0.092023500000000, 0.381135780000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 86 coordinates: [ 0.713204695000000, 0.092023500000000, 0.381135780000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 87 coordinates: [ 0.213204695000000, 0.092023500000000, 0.881135780000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 88 coordinates: [ 0.713204695000000, 0.092023500000000, 0.881135780000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 89 coordinates: [ 0.286795305000000, 0.592023500000000, 0.118864220000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.786795305000000, 0.592023500000000, 0.118864220000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.286795305000000, 0.592023500000000, 0.618864220000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.786795305000000, 0.592023500000000, 0.618864220000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.463204695000000, 0.407976500000000, 0.368864220000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 94 coordinates: [ 0.963204695000000, 0.407976500000000, 0.368864220000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 95 coordinates: [ 0.463204695000000, 0.407976500000000, 0.868864220000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 96 coordinates: [ 0.963204695000000, 0.407976500000000, 0.868864220000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 97 coordinates: [ 0.099929965000000, 0.750000000000000, 0.421087955000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.599929965000000, 0.750000000000000, 0.421087955000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.099929965000000, 0.750000000000000, 0.921087955000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.599929965000000, 0.750000000000000, 0.921087955000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.150070035000000, 0.250000000000000, 0.171087955000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 102 coordinates: [ 0.650070035000000, 0.250000000000000, 0.171087955000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 103 coordinates: [ 0.150070035000000, 0.250000000000000, 0.671087955000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 104 coordinates: [ 0.650070035000000, 0.250000000000000, 0.671087955000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 105 coordinates: [ 0.349929965000000, 0.750000000000000, 0.328912045000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 106 coordinates: [ 0.849929965000000, 0.750000000000000, 0.328912045000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 107 coordinates: [ 0.349929965000000, 0.750000000000000, 0.828912045000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 108 coordinates: [ 0.849929965000000, 0.750000000000000, 0.828912045000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 109 coordinates: [ 0.400070035000000, 0.250000000000000, 0.078912045000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 110 coordinates: [ 0.900070035000000, 0.250000000000000, 0.078912045000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 111 coordinates: [ 0.400070035000000, 0.250000000000000, 0.578912045000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 112 coordinates: [ 0.900070035000000, 0.250000000000000, 0.578912045000000 ] mass: 32.065000 reduced_to: 109born_effective_charge:- # 1 (Li) - [ 1.031794690000000, 0.044533240000000, 0.022938710000000 ] - [ 0.036776640000000, 1.193426170000000, 0.353268000000000 ] - [ 0.106416090000000, 0.239983420000000, 0.914331640000000 ]- # 2 (Li) - [ 1.031794690000000, 0.044533240000000, -0.022938710000000 ] - [ 0.036776640000000, 1.193426170000000, -0.353268000000000 ] - [ -0.106416090000000, -0.239983420000000, 0.914331640000000 ]- # 3 (Li) - [ 1.031794690000000, -0.044533240000000, -0.022938710000000 ] - [ -0.036776640000000, 1.193426170000000, 0.353268000000000 ] - [ -0.106416090000000, 0.239983420000000, 0.914331640000000 ]- # 4 (Li) - [ 1.031794690000000, -0.044533240000000, 0.022938710000000 ] - [ -0.036776640000000, 1.193426170000000, -0.353268000000000 ] - [ 0.106416090000000, -0.239983420000000, 0.914331640000000 ]- # 5 (Li) - [ 1.031794690000000, 0.044533240000000, 0.022938710000000 ] - [ 0.036776640000000, 1.193426170000000, 0.353268000000000 ] - [ 0.106416090000000, 0.239983420000000, 0.914331640000000 ]- # 6 (Li) - [ 1.031794690000000, 0.044533240000000, -0.022938710000000 ] - [ 0.036776640000000, 1.193426170000000, -0.353268000000000 ] - [ -0.106416090000000, -0.239983420000000, 0.914331640000000 ]- # 7 (Li) - [ 1.031794690000000, -0.044533240000000, -0.022938710000000 ] - [ -0.036776640000000, 1.193426170000000, 0.353268000000000 ] - [ -0.106416090000000, 0.239983420000000, 0.914331640000000 ]- # 8 (Li) - [ 1.031794690000000, -0.044533240000000, 0.022938710000000 ] - [ -0.036776640000000, 1.193426170000000, -0.353268000000000 ] - [ 0.106416090000000, -0.239983420000000, 0.914331640000000 ]- # 9 (Li) - [ 1.059147000000000, 0.000000000000000, -0.124325590000000 ] - [ 0.000000000000000, 0.828191110000000, 0.000000000000000 ] - [ 0.195241870000000, 0.000000000000000, 1.215444960000000 ]- # 10 (Li) - [ 1.059147000000000, 0.000000000000000, 0.124325590000000 ] - [ 0.000000000000000, 0.828191110000000, 0.000000000000000 ] - 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