# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/04f7f4ae-b770-49fb-8f72-c5b4949b18af/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 Sc2PbS4 / Pnma (62) / materials id 22630](https://mdr.nims.go.jp/datasets/bd6f63cb-b531-44b4-84ae-6d80d90b9bac) ## 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:- [ 1, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 11.570660990000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.726636050000000, 0.000000000000000 ] # b - 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symbol: S # 57 coordinates: [ 0.796590370000000, 0.062500000000000, 0.657737290000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.796590370000000, 0.312500000000000, 0.657737290000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.796590370000000, 0.562500000000000, 0.657737290000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.796590370000000, 0.812500000000000, 0.657737290000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.203409630000000, 0.187500000000000, 0.342262710000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.203409630000000, 0.437500000000000, 0.342262710000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.203409630000000, 0.687500000000000, 0.342262710000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.203409630000000, 0.937500000000000, 0.342262710000000 ] mass: 32.065000 reduced_to: 61 - symbol: Sc # 65 coordinates: [ 0.057351150000000, 0.062500000000000, 0.389827150000000 ] mass: 44.955912 reduced_to: 65 - symbol: Sc # 66 coordinates: [ 0.057351150000000, 0.312500000000000, 0.389827150000000 ] mass: 44.955912 reduced_to: 65 - symbol: Sc # 67 coordinates: [ 0.057351150000000, 0.562500000000000, 0.389827150000000 ] mass: 44.955912 reduced_to: 65 - symbol: Sc # 68 coordinates: [ 0.057351150000000, 0.812500000000000, 0.389827150000000 ] mass: 44.955912 reduced_to: 65 - symbol: Sc # 69 coordinates: [ 0.942648850000000, 0.187500000000000, 0.610172850000000 ] mass: 44.955912 reduced_to: 69 - symbol: Sc # 70 coordinates: [ 0.942648850000000, 0.437500000000000, 0.610172850000000 ] mass: 44.955912 reduced_to: 69 - symbol: Sc # 71 coordinates: [ 0.942648850000000, 0.687500000000000, 0.610172850000000 ] mass: 44.955912 reduced_to: 69 - symbol: Sc # 72 coordinates: [ 0.942648850000000, 0.937500000000000, 0.610172850000000 ] mass: 44.955912 reduced_to: 69 - symbol: Sc # 73 coordinates: [ 0.557351150000000, 0.062500000000000, 0.110172850000000 ] mass: 44.955912 reduced_to: 73 - symbol: Sc # 74 coordinates: [ 0.557351150000000, 0.312500000000000, 0.110172850000000 ] mass: 44.955912 reduced_to: 73 - symbol: Sc # 75 coordinates: [ 0.557351150000000, 0.562500000000000, 0.110172850000000 ] mass: 44.955912 reduced_to: 73 - symbol: Sc # 76 coordinates: [ 0.557351150000000, 0.812500000000000, 0.110172850000000 ] mass: 44.955912 reduced_to: 73 - symbol: Sc # 77 coordinates: [ 0.442648850000000, 0.187500000000000, 0.889827150000000 ] mass: 44.955912 reduced_to: 77 - symbol: Sc # 78 coordinates: [ 0.442648850000000, 0.437500000000000, 0.889827150000000 ] mass: 44.955912 reduced_to: 77 - symbol: Sc # 79 coordinates: [ 0.442648850000000, 0.687500000000000, 0.889827150000000 ] mass: 44.955912 reduced_to: 77 - symbol: Sc # 80 coordinates: [ 0.442648850000000, 0.937500000000000, 0.889827150000000 ] mass: 44.955912 reduced_to: 77 - symbol: Sc # 81 coordinates: [ 0.417614850000000, 0.187500000000000, 0.404309640000000 ] mass: 44.955912 reduced_to: 81 - symbol: Sc # 82 coordinates: [ 0.417614850000000, 0.437500000000000, 0.404309640000000 ] mass: 44.955912 reduced_to: 81 - symbol: Sc # 83 coordinates: [ 0.417614850000000, 0.687500000000000, 0.404309640000000 ] mass: 44.955912 reduced_to: 81 - symbol: Sc # 84 coordinates: [ 0.417614850000000, 0.937500000000000, 0.404309640000000 ] mass: 44.955912 reduced_to: 81 - symbol: Sc # 85 coordinates: [ 0.582385150000000, 0.062500000000000, 0.595690360000000 ] mass: 44.955912 reduced_to: 85 - symbol: Sc # 86 coordinates: [ 0.582385150000000, 0.312500000000000, 0.595690360000000 ] mass: 44.955912 reduced_to: 85 - symbol: Sc # 87 coordinates: [ 0.582385150000000, 0.562500000000000, 0.595690360000000 ] mass: 44.955912 reduced_to: 85 - symbol: Sc # 88 coordinates: [ 0.582385150000000, 0.812500000000000, 0.595690360000000 ] mass: 44.955912 reduced_to: 85 - symbol: Sc # 89 coordinates: [ 0.917614850000000, 0.187500000000000, 0.095690360000000 ] mass: 44.955912 reduced_to: 89 - symbol: Sc # 90 coordinates: [ 0.917614850000000, 0.437500000000000, 0.095690360000000 ] mass: 44.955912 reduced_to: 89 - symbol: Sc # 91 coordinates: [ 0.917614850000000, 0.687500000000000, 0.095690360000000 ] mass: 44.955912 reduced_to: 89 - symbol: Sc # 92 coordinates: [ 0.917614850000000, 0.937500000000000, 0.095690360000000 ] mass: 44.955912 reduced_to: 89 - symbol: Sc # 93 coordinates: [ 0.082385150000000, 0.062500000000000, 0.904309640000000 ] mass: 44.955912 reduced_to: 93 - symbol: Sc # 94 coordinates: [ 0.082385150000000, 0.312500000000000, 0.904309640000000 ] mass: 44.955912 reduced_to: 93 - symbol: Sc # 95 coordinates: [ 0.082385150000000, 0.562500000000000, 0.904309640000000 ] mass: 44.955912 reduced_to: 93 - symbol: Sc # 96 coordinates: [ 0.082385150000000, 0.812500000000000, 0.904309640000000 ] mass: 44.955912 reduced_to: 93 - symbol: Pb # 97 coordinates: [ 0.740299590000000, 0.062500000000000, 0.327878010000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 98 coordinates: [ 0.740299590000000, 0.312500000000000, 0.327878010000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 99 coordinates: [ 0.740299590000000, 0.562500000000000, 0.327878010000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 100 coordinates: [ 0.740299590000000, 0.812500000000000, 0.327878010000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 101 coordinates: [ 0.259700410000000, 0.187500000000000, 0.672121990000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 102 coordinates: [ 0.259700410000000, 0.437500000000000, 0.672121990000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 103 coordinates: [ 0.259700410000000, 0.687500000000000, 0.672121990000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 104 coordinates: [ 0.259700410000000, 0.937500000000000, 0.672121990000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 105 coordinates: [ 0.240299590000000, 0.062500000000000, 0.172121990000000 ] mass: 207.200000 reduced_to: 105 - symbol: Pb # 106 coordinates: [ 0.240299590000000, 0.312500000000000, 0.172121990000000 ] mass: 207.200000 reduced_to: 105 - symbol: Pb # 107 coordinates: [ 0.240299590000000, 0.562500000000000, 0.172121990000000 ] mass: 207.200000 reduced_to: 105 - symbol: Pb # 108 coordinates: [ 0.240299590000000, 0.812500000000000, 0.172121990000000 ] mass: 207.200000 reduced_to: 105 - symbol: Pb # 109 coordinates: [ 0.759700410000000, 0.187500000000000, 0.827878010000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 110 coordinates: [ 0.759700410000000, 0.437500000000000, 0.827878010000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 111 coordinates: [ 0.759700410000000, 0.687500000000000, 0.827878010000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 112 coordinates: [ 0.759700410000000, 0.937500000000000, 0.827878010000000 ] mass: 207.200000 reduced_to: 109born_effective_charge:- # 1 (S) - [ -2.948983890000000, 0.000000000000000, 0.579800450000000 ] - [ 0.000000000000000, -3.396922540000000, 0.000000000000000 ] - [ 0.232677420000000, 0.000000000000000, -3.076106330000000 ]- # 2 (S) - [ -2.948983890000000, 0.000000000000000, 0.579800450000000 ] - [ 0.000000000000000, -3.396922540000000, 0.000000000000000 ] - [ 0.232677420000000, 0.000000000000000, -3.076106330000001 ]- # 3 (S) - [ -2.948983890000000, 0.000000000000000, -0.579800450000000 ] - [ 0.000000000000000, -3.396922540000000, 0.000000000000000 ] - [ -0.232677420000000, 0.000000000000000, -3.076106330000001 ]- # 4 (S) - [ -2.948983890000000, 0.000000000000000, -0.579800450000000 ] - [ 0.000000000000000, -3.396922540000000, 0.000000000000000 ] - [ -0.232677420000000, 0.000000000000000, -3.076106330000001 ]- # 5 (S) - [ -2.919012880000000, 0.000000000000000, 0.351419120000000 ] - [ 0.000000000000000, -2.784128060000000, 0.000000000000000 ] - [ 0.280712340000000, 0.000000000000000, -3.756693090000001 ]- # 6 (S) - [ -2.919012880000000, 0.000000000000000, 0.351419120000000 ] - [ 0.000000000000000, -2.784128060000000, 0.000000000000000 ] - [ 0.280712340000000, 0.000000000000000, -3.756693090000001 ]- # 7 (S) - [ -2.919012880000000, 0.000000000000000, -0.351419120000000 ] - [ 0.000000000000000, -2.784128060000000, 0.000000000000000 ] - [ -0.280712340000000, 0.000000000000000, -3.756693090000001 ]- # 8 (S) - [ -2.919012880000000, 0.000000000000000, -0.351419120000000 ] - [ 0.000000000000000, -2.784128060000000, 0.000000000000000 ] - [ -0.280712340000000, 0.000000000000000, -3.756693090000001 ]- # 9 (S) - [ -2.572388560000000, 0.000000000000000, -0.503246110000000 ] - 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[ 0.431460330000000, 0.000000000000000, 4.685853750000000 ]- # 20 (Sc) - [ 3.550915490000000, 0.000000000000000, -0.043267500000000 ] - [ 0.000000000000000, 4.612359970000000, 0.000000000000000 ] - [ 0.431460330000000, 0.000000000000000, 4.685853750000000 ]- # 21 (Sc) - [ 3.434622040000000, 0.000000000000000, 0.452735230000000 ] - [ 0.000000000000000, 4.753149280000000, 0.000000000000000 ] - [ 0.478933660000000, 0.000000000000000, 4.014814220000000 ]- # 22 (Sc) - [ 3.434622040000000, 0.000000000000000, 0.452735230000000 ] - [ 0.000000000000000, 4.753149280000000, 0.000000000000000 ] - [ 0.478933660000000, 0.000000000000000, 4.014814220000000 ]- # 23 (Sc) - [ 3.434622040000000, 0.000000000000000, -0.452735230000000 ] - [ 0.000000000000000, 4.753149280000000, 0.000000000000000 ] - [ -0.478933660000000, 0.000000000000000, 4.014814220000000 ]- # 24 (Sc) - [ 3.434622040000000, 0.000000000000000, -0.452735230000000 ] - [ 0.000000000000000, 4.753149280000000, 0.000000000000000 ] - [ -0.478933660000000, 0.000000000000000, 4.014814220000000 ]- # 25 (Pb) - 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