# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3c5676df-c6e2-4856-93ca-d96452a2d218/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 Li2Mg3Ti6O16 / P2_1 (4) / materials id 758770](https://mdr.nims.go.jp/datasets/e2f0d8ed-35bb-4caf-8a62-da56cafcca14) ## 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:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.385623819999999, 0.000000000000000, 0.002500090000000 ] # a - [ 0.000000000000000, 8.379801230000000, 0.000000000000000 ] # b - 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symbol: Mg # 10 coordinates: [ 0.257233200000000, 0.745004670000000, 0.998361880000000 ] mass: 24.305000 - symbol: Ti # 11 coordinates: [ 0.875395980000000, 0.131264150000000, 0.633250060000000 ] mass: 47.867000 - symbol: Ti # 12 coordinates: [ 0.136579440000000, 0.884215930000000, 0.632035240000000 ] mass: 47.867000 - symbol: Ti # 13 coordinates: [ 0.383131670000000, 0.626867970000000, 0.614940230000000 ] mass: 47.867000 - symbol: Ti # 14 coordinates: [ 0.616868330000000, 0.126867970000000, 0.385059770000000 ] mass: 47.867000 - symbol: Ti # 15 coordinates: [ 0.863420560000000, 0.384215930000000, 0.367964760000000 ] mass: 47.867000 - symbol: Ti # 16 coordinates: [ 0.124604020000000, 0.631264150000000, 0.366749940000000 ] mass: 47.867000 - symbol: Ti # 17 coordinates: [ 0.626486160000000, 0.864134820000000, 0.130755380000000 ] mass: 47.867000 - symbol: Ti # 18 coordinates: [ 0.369641380000000, 0.120844800000000, 0.116490120000000 ] mass: 47.867000 - symbol: Ti # 19 coordinates: [ 0.120390290000000, 0.374800080000000, 0.116679610000000 ] mass: 47.867000 - 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[ 0.000000000000000, 16.759602460000000, 0.000000000000000 ] # b - [ -0.035862890000000, 0.000000000000000, 8.383470010000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.625752170000000, 0.187997905000000, 0.626672020000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.625752170000000, 0.687997905000000, 0.626672020000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.374247830000000, 0.437997905000000, 0.373327980000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.374247830000000, 0.937997905000000, 0.373327980000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 5 coordinates: [ 0.494094880000000, 0.248916695000000, 0.248498880000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.494094880000000, 0.748916695000000, 0.248498880000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.505905120000000, 0.498916695000000, 0.751501120000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.505905120000000, 0.998916695000000, 0.751501120000000 ] mass: 6.941000 reduced_to: 7 - 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symbol: Ti # 36 coordinates: [ 0.369641380000000, 0.560422400000000, 0.116490120000000 ] mass: 47.867000 reduced_to: 35 - symbol: Ti # 37 coordinates: [ 0.120390290000000, 0.187400040000000, 0.116679610000000 ] mass: 47.867000 reduced_to: 37 - symbol: Ti # 38 coordinates: [ 0.120390290000000, 0.687400040000000, 0.116679610000000 ] mass: 47.867000 reduced_to: 37 - symbol: Ti # 39 coordinates: [ 0.879609710000000, 0.437400040000000, 0.883320390000000 ] mass: 47.867000 reduced_to: 39 - symbol: Ti # 40 coordinates: [ 0.879609710000000, 0.937400040000000, 0.883320390000000 ] mass: 47.867000 reduced_to: 39 - symbol: Ti # 41 coordinates: [ 0.630358620000000, 0.310422400000000, 0.883509880000000 ] mass: 47.867000 reduced_to: 41 - symbol: Ti # 42 coordinates: [ 0.630358620000000, 0.810422400000000, 0.883509880000000 ] mass: 47.867000 reduced_to: 41 - symbol: Ti # 43 coordinates: [ 0.373513840000000, 0.182067410000000, 0.869244620000000 ] mass: 47.867000 reduced_to: 43 - symbol: Ti # 44 coordinates: [ 0.373513840000000, 0.682067410000000, 0.869244620000000 ] mass: 47.867000 reduced_to: 43 - 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