# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b6e25db5-0cd3-4bcc-985d-3172eacb68b4/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 CsSb(PO4)2 / P-3 (147) / materials id 554822](https://mdr.nims.go.jp/datasets/be3129cf-2d5e-4ed1-846d-892b31e47253) ## 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: "P-3" number: 147 Hall_symbol: "-P 3"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.852861290000000, 0.000000150000000, 0.000000000000000 ] # a - [ -2.426430780000000, 4.202701070000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.208336210000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Sb # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 - symbol: P # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.309863060000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.690136940000000 ] mass: 30.973762 - symbol: O # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.851752450000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.650367810000000, 0.701222130000000, 0.372274320000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.298777870000000, 0.949145680000000, 0.372274320000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.148247550000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.701222130000000, 0.050854320000000, 0.627725680000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.349632190000000, 0.298777870000000, 0.627725680000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.949145680000000, 0.650367810000000, 0.627725680000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.050854320000000, 0.349632190000000, 0.372274320000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.206063994496396, 0.118971111808294, 0.000000000000000 ] # a* - [ -0.000000007354698, 0.237942210378130, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.108597251142289 ] # c*unit_cell: lattice: - [ 4.852861290000000, 0.000000150000000, 0.000000000000000 ] # a - [ -2.426430780000000, 4.202701070000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.208336210000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Sb # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.309863060000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.690136940000000 ] mass: 30.973762 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.851752450000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.650367810000000, 0.701222130000000, 0.372274320000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.298777870000000, 0.949145680000000, 0.372274320000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.148247550000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.701222130000000, 0.050854320000000, 0.627725680000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.349632190000000, 0.298777870000000, 0.627725680000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.949145680000000, 0.650367810000000, 0.627725680000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.050854320000000, 0.349632190000000, 0.372274320000000 ] mass: 15.999400 reduced_to: 12supercell: lattice: - [ 9.705722580000000, 0.000000300000000, 0.000000000000000 ] # a - [ -4.852861560000000, 8.405402140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.416672420000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Sb # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 9 - symbol: P # 17 coordinates: [ 0.166666665000000, 0.333333335000000, 0.154931530000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.666666665000000, 0.333333335000000, 0.154931530000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 19 coordinates: [ 0.166666665000000, 0.833333335000000, 0.154931530000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 20 coordinates: [ 0.666666665000000, 0.833333335000000, 0.154931530000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 21 coordinates: [ 0.166666665000000, 0.333333335000000, 0.654931530000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 22 coordinates: [ 0.666666665000000, 0.333333335000000, 0.654931530000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 23 coordinates: [ 0.166666665000000, 0.833333335000000, 0.654931530000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 24 coordinates: [ 0.666666665000000, 0.833333335000000, 0.654931530000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 25 coordinates: [ 0.333333335000000, 0.166666665000000, 0.345068470000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.833333335000000, 0.166666665000000, 0.345068470000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 27 coordinates: [ 0.333333335000000, 0.666666665000000, 0.345068470000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 28 coordinates: [ 0.833333335000000, 0.666666665000000, 0.345068470000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 29 coordinates: [ 0.333333335000000, 0.166666665000000, 0.845068470000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 30 coordinates: [ 0.833333335000000, 0.166666665000000, 0.845068470000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 31 coordinates: [ 0.333333335000000, 0.666666665000000, 0.845068470000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 32 coordinates: [ 0.833333335000000, 0.666666665000000, 0.845068470000000 ] mass: 30.973762 reduced_to: 25 - symbol: O # 33 coordinates: [ 0.333333335000000, 0.166666665000000, 0.425876225000000 ] mass: 15.999400 reduced_to: 33 - 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symbol: O # 43 coordinates: [ 0.325183905000000, 0.850611065000000, 0.186137160000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.825183905000000, 0.850611065000000, 0.186137160000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.325183905000000, 0.350611065000000, 0.686137160000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 46 coordinates: [ 0.825183905000000, 0.350611065000000, 0.686137160000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 47 coordinates: [ 0.325183905000000, 0.850611065000000, 0.686137160000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 48 coordinates: [ 0.825183905000000, 0.850611065000000, 0.686137160000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.149388935000000, 0.474572840000000, 0.186137160000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.649388935000000, 0.474572840000000, 0.186137160000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.149388935000000, 0.974572840000000, 0.186137160000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.649388935000000, 0.974572840000000, 0.186137160000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.149388935000000, 0.474572840000000, 0.686137160000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.649388935000000, 0.474572840000000, 0.686137160000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.149388935000000, 0.974572840000000, 0.686137160000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.649388935000000, 0.974572840000000, 0.686137160000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.166666665000000, 0.333333335000000, 0.074123775000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.666666665000000, 0.333333335000000, 0.074123775000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.166666665000000, 0.833333335000000, 0.074123775000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.666666665000000, 0.833333335000000, 0.074123775000000 ] mass: 15.999400 reduced_to: 57 - 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symbol: O # 70 coordinates: [ 0.850611065000000, 0.025427160000000, 0.813862840000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.350611065000000, 0.525427160000000, 0.813862840000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.850611065000000, 0.525427160000000, 0.813862840000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.174816095000000, 0.149388935000000, 0.313862840000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.674816095000000, 0.149388935000000, 0.313862840000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.174816095000000, 0.649388935000000, 0.313862840000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.674816095000000, 0.649388935000000, 0.313862840000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.174816095000000, 0.149388935000000, 0.813862840000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.674816095000000, 0.149388935000000, 0.813862840000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.174816095000000, 0.649388935000000, 0.813862840000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.674816095000000, 0.649388935000000, 0.813862840000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.474572840000000, 0.325183905000000, 0.313862840000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.974572840000000, 0.325183905000000, 0.313862840000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.474572840000000, 0.825183905000000, 0.313862840000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.974572840000000, 0.825183905000000, 0.313862840000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.474572840000000, 0.325183905000000, 0.813862840000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.974572840000000, 0.325183905000000, 0.813862840000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.474572840000000, 0.825183905000000, 0.813862840000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.974572840000000, 0.825183905000000, 0.813862840000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.025427160000000, 0.174816095000000, 0.186137160000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.525427160000000, 0.174816095000000, 0.186137160000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.025427160000000, 0.674816095000000, 0.186137160000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.525427160000000, 0.674816095000000, 0.186137160000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.025427160000000, 0.174816095000000, 0.686137160000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.525427160000000, 0.174816095000000, 0.686137160000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.025427160000000, 0.674816095000000, 0.686137160000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.525427160000000, 0.674816095000000, 0.686137160000000 ] mass: 15.999400 reduced_to: 89born_effective_charge:- # 1 (Cs) - 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[ -0.621275270000000, -1.326528540000000, -0.358357240000000 ] - [ -0.671851020000000, -0.258570610000000, -1.244537070000000 ]- # 7 (O) - [ -2.057793492433350, 0.878690206405440, 0.664390626753057 ] - [ 0.645312785432245, -1.772384297566650, -0.434043846129889 ] - [ 0.559854228339948, -0.452554744325033, -1.244537070000000 ]- # 8 (O) - [ -1.184284550000000, 0.080670990000000, 0.000000000000000 ] - [ -0.080670990000000, -1.184284550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.987093950000000 ]- # 9 (O) - [ -2.057793492433350, 0.878690206405440, 0.664390626753057 ] - [ 0.645312785432245, -1.772384297566650, -0.434043846129889 ] - [ 0.559854228339948, -0.452554744325033, -1.244537070000000 ]- # 10 (O) - [ -2.503649250000000, -0.387897840000000, -0.708088310000000 ] - [ -0.621275270000000, -1.326528540000000, -0.358357240000000 ] - [ -0.671851020000000, -0.258570610000000, -1.244537070000000 ]- # 11 (O) - [ -1.183823942991140, -0.140726229392546, 0.043697683246943 ] - 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