# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/198b4beb-948f-44b2-8f71-3bc127d71890/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 Li2Ti6Zn3O16 / P2_1 (4) / materials id 759849](https://mdr.nims.go.jp/datasets/ac70df8a-ba5c-4003-a394-5b0991a61ecd) ## 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: "P2_1" number: 4 Hall_symbol: "P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.345514780000000, 0.000000000000000, -0.008199950000000 ] # a - [ 0.000000000000000, 8.350858940000000, 0.000000000000000 ] # b - [ -0.055305240000000, 0.000000000000000, 8.355386350000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.873427970000000, 0.376291360000000, 0.873738580000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.126572030000000, 0.876291360000000, 0.126261420000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.008393950000000, 0.496299590000000, 0.252379840000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.991606050000000, 0.996299590000000, 0.747620160000000 ] mass: 6.941000 - symbol: Ti # 5 coordinates: [ 0.624134760000000, 0.133911260000000, 0.864102100000000 ] mass: 47.867000 - symbol: Ti # 6 coordinates: [ 0.361190930000000, 0.886462980000000, 0.867048930000000 ] mass: 47.867000 - symbol: Ti # 7 coordinates: [ 0.115188780000000, 0.627784450000000, 0.886799290000000 ] mass: 47.867000 - symbol: Ti # 8 coordinates: [ 0.884811220000000, 0.127784450000000, 0.113200710000000 ] mass: 47.867000 - symbol: Ti # 9 coordinates: [ 0.638809070000000, 0.386462980000000, 0.132951070000000 ] mass: 47.867000 - symbol: Ti # 10 coordinates: [ 0.375865240000000, 0.633911260000000, 0.135897900000000 ] mass: 47.867000 - symbol: Ti # 11 coordinates: [ 0.871918460000000, 0.860995990000000, 0.366631210000000 ] mass: 47.867000 - symbol: Ti # 12 coordinates: [ 0.133823160000000, 0.118332750000000, 0.385748140000000 ] mass: 47.867000 - symbol: Ti # 13 coordinates: [ 0.382518080000000, 0.374446740000000, 0.387192530000000 ] mass: 47.867000 - symbol: Ti # 14 coordinates: [ 0.617481920000000, 0.874446740000000, 0.612807470000000 ] mass: 47.867000 - symbol: Ti # 15 coordinates: [ 0.866176840000000, 0.618332750000000, 0.614251860000000 ] mass: 47.867000 - symbol: Ti # 16 coordinates: [ 0.128081540000000, 0.360995990000000, 0.633368790000000 ] mass: 47.867000 - symbol: Zn # 17 coordinates: [ 0.498497060000000, 0.506117680000000, 0.757319520000000 ] mass: 65.380000 - symbol: Zn # 18 coordinates: [ 0.747574610000000, 0.753218250000000, 0.993102550000000 ] mass: 65.380000 - symbol: Zn # 19 coordinates: [ 0.252425390000000, 0.253218250000000, 0.006897450000000 ] mass: 65.380000 - 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symbol: Li # 2 coordinates: [ 0.126572030000000, 0.876291360000000, 0.126261420000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.008393950000000, 0.496299590000000, 0.252379840000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.991606050000000, 0.996299590000000, 0.747620160000000 ] mass: 6.941000 reduced_to: 4 - symbol: Ti # 5 coordinates: [ 0.624134760000000, 0.133911260000000, 0.864102100000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 6 coordinates: [ 0.361190930000000, 0.886462980000000, 0.867048930000000 ] mass: 47.867000 reduced_to: 6 - symbol: Ti # 7 coordinates: [ 0.115188780000000, 0.627784450000000, 0.886799290000000 ] mass: 47.867000 reduced_to: 7 - symbol: Ti # 8 coordinates: [ 0.884811220000000, 0.127784450000000, 0.113200710000000 ] mass: 47.867000 reduced_to: 8 - symbol: Ti # 9 coordinates: [ 0.638809070000000, 0.386462980000000, 0.132951070000000 ] mass: 47.867000 reduced_to: 9 - symbol: Ti # 10 coordinates: [ 0.375865240000000, 0.633911260000000, 0.135897900000000 ] mass: 47.867000 reduced_to: 10 - 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[ 0.000000000000000, 8.350858940000000, 0.000000000000000 ] # b - [ -0.055305240000000, 0.000000000000000, 8.355386350000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.436713985000000, 0.376291360000000, 0.873738580000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.936713985000000, 0.376291360000000, 0.873738580000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.063286015000000, 0.876291360000000, 0.126261420000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.563286015000000, 0.876291360000000, 0.126261420000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 5 coordinates: [ 0.004196975000000, 0.496299590000000, 0.252379840000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.504196975000000, 0.496299590000000, 0.252379840000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.495803025000000, 0.996299590000000, 0.747620160000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.995803025000000, 0.996299590000000, 0.747620160000000 ] mass: 6.941000 reduced_to: 7 - symbol: Ti # 9 coordinates: [ 0.312067380000000, 0.133911260000000, 0.864102100000000 ] mass: 47.867000 reduced_to: 9 - symbol: Ti # 10 coordinates: [ 0.812067380000000, 0.133911260000000, 0.864102100000000 ] mass: 47.867000 reduced_to: 9 - symbol: Ti # 11 coordinates: [ 0.180595465000000, 0.886462980000000, 0.867048930000000 ] mass: 47.867000 reduced_to: 11 - symbol: Ti # 12 coordinates: [ 0.680595465000000, 0.886462980000000, 0.867048930000000 ] mass: 47.867000 reduced_to: 11 - symbol: Ti # 13 coordinates: [ 0.057594390000000, 0.627784450000000, 0.886799290000000 ] mass: 47.867000 reduced_to: 13 - symbol: Ti # 14 coordinates: [ 0.557594390000000, 0.627784450000000, 0.886799290000000 ] mass: 47.867000 reduced_to: 13 - symbol: Ti # 15 coordinates: [ 0.442405610000000, 0.127784450000000, 0.113200710000000 ] mass: 47.867000 reduced_to: 15 - symbol: Ti # 16 coordinates: [ 0.942405610000000, 0.127784450000000, 0.113200710000000 ] mass: 47.867000 reduced_to: 15 - symbol: Ti # 17 coordinates: [ 0.319404535000000, 0.386462980000000, 0.132951070000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 18 coordinates: [ 0.819404535000000, 0.386462980000000, 0.132951070000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 19 coordinates: [ 0.187932620000000, 0.633911260000000, 0.135897900000000 ] mass: 47.867000 reduced_to: 19 - symbol: Ti # 20 coordinates: [ 0.687932620000000, 0.633911260000000, 0.135897900000000 ] mass: 47.867000 reduced_to: 19 - symbol: Ti # 21 coordinates: [ 0.435959230000000, 0.860995990000000, 0.366631210000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 22 coordinates: [ 0.935959230000000, 0.860995990000000, 0.366631210000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 23 coordinates: [ 0.066911580000000, 0.118332750000000, 0.385748140000000 ] mass: 47.867000 reduced_to: 23 - symbol: Ti # 24 coordinates: [ 0.566911580000000, 0.118332750000000, 0.385748140000000 ] mass: 47.867000 reduced_to: 23 - symbol: Ti # 25 coordinates: [ 0.191259040000000, 0.374446740000000, 0.387192530000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 26 coordinates: [ 0.691259040000000, 0.374446740000000, 0.387192530000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 27 coordinates: [ 0.308740960000000, 0.874446740000000, 0.612807470000000 ] mass: 47.867000 reduced_to: 27 - symbol: Ti # 28 coordinates: [ 0.808740960000000, 0.874446740000000, 0.612807470000000 ] mass: 47.867000 reduced_to: 27 - symbol: Ti # 29 coordinates: [ 0.433088420000000, 0.618332750000000, 0.614251860000000 ] mass: 47.867000 reduced_to: 29 - symbol: Ti # 30 coordinates: [ 0.933088420000000, 0.618332750000000, 0.614251860000000 ] mass: 47.867000 reduced_to: 29 - symbol: Ti # 31 coordinates: [ 0.064040770000000, 0.360995990000000, 0.633368790000000 ] mass: 47.867000 reduced_to: 31 - symbol: Ti # 32 coordinates: [ 0.564040770000000, 0.360995990000000, 0.633368790000000 ] mass: 47.867000 reduced_to: 31 - symbol: Zn # 33 coordinates: [ 0.249248530000000, 0.506117680000000, 0.757319520000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 34 coordinates: [ 0.749248530000000, 0.506117680000000, 0.757319520000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 35 coordinates: [ 0.373787305000000, 0.753218250000000, 0.993102550000000 ] mass: 65.380000 reduced_to: 35 - symbol: Zn # 36 coordinates: [ 0.873787305000000, 0.753218250000000, 0.993102550000000 ] mass: 65.380000 reduced_to: 35 - symbol: Zn # 37 coordinates: [ 0.126212695000000, 0.253218250000000, 0.006897450000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 38 coordinates: [ 0.626212695000000, 0.253218250000000, 0.006897450000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 39 coordinates: [ 0.250751470000000, 0.006117680000000, 0.242680480000000 ] mass: 65.380000 reduced_to: 39 - symbol: Zn # 40 coordinates: [ 0.750751470000000, 0.006117680000000, 0.242680480000000 ] mass: 65.380000 reduced_to: 39 - symbol: Zn # 41 coordinates: [ 0.378867560000000, 0.243571510000000, 0.497354060000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 42 coordinates: [ 0.878867560000000, 0.243571510000000, 0.497354060000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 43 coordinates: [ 0.121132440000000, 0.743571510000000, 0.502645940000000 ] mass: 65.380000 reduced_to: 43 - symbol: Zn # 44 coordinates: [ 0.621132440000000, 0.743571510000000, 0.502645940000000 ] mass: 65.380000 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.064597555000000, 0.389710870000000, 0.860531990000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.564597555000000, 0.389710870000000, 0.860531990000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.445638880000000, 0.626358210000000, 0.860176640000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.945638880000000, 0.626358210000000, 0.860176640000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.305181280000000, 0.890774040000000, 0.860453200000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.805181280000000, 0.890774040000000, 0.860453200000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.070698440000000, 0.859603180000000, 0.873429120000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.570698440000000, 0.859603180000000, 0.873429120000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 53 coordinates: [ 0.195364630000000, 0.107655520000000, 0.888446510000000 ] mass: 15.999400 reduced_to: 53 - 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