# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a091cdc5-930f-43e2-aa8f-641e4f79779d/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 Li5AlO4 / Pbca (61) / materials id 15960](https://mdr.nims.go.jp/datasets/19ae5e74-480c-4995-8b42-7250287c2fbb) ## 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: "Pbca" number: 61 Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.919208610000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.078309790000000, 0.000000000000000 ] # b - 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symbol: Li # 10 coordinates: [ 0.332616130000000, 0.619688090000000, 0.894159930000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.667383870000000, 0.119688090000000, 0.605840070000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.167383870000000, 0.380311910000000, 0.394159930000000 ] mass: 6.941000 - symbol: Li # 13 coordinates: [ 0.167383870000000, 0.119688090000000, 0.894159930000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.667383870000000, 0.380311910000000, 0.105840070000000 ] mass: 6.941000 - symbol: Li # 15 coordinates: [ 0.332616130000000, 0.880311910000000, 0.394159930000000 ] mass: 6.941000 - symbol: Li # 16 coordinates: [ 0.832616130000000, 0.619688090000000, 0.605840070000000 ] mass: 6.941000 - symbol: Li # 17 coordinates: [ 0.901232410000000, 0.144559480000000, 0.126969170000000 ] mass: 6.941000 - symbol: Li # 18 coordinates: [ 0.401232410000000, 0.355440520000000, 0.873030830000000 ] mass: 6.941000 - symbol: Li # 19 coordinates: [ 0.598767590000000, 0.855440520000000, 0.626969170000000 ] mass: 6.941000 - symbol: Li # 20 coordinates: [ 0.861344760000000, 0.398128130000000, 0.886103990000000 ] mass: 6.941000 - symbol: Li # 21 coordinates: [ 0.098767590000000, 0.855440520000000, 0.873030830000000 ] mass: 6.941000 - symbol: Li # 22 coordinates: [ 0.598767590000000, 0.644559480000000, 0.126969170000000 ] mass: 6.941000 - symbol: Li # 23 coordinates: [ 0.401232410000000, 0.144559480000000, 0.373030830000000 ] mass: 6.941000 - symbol: Li # 24 coordinates: [ 0.901232410000000, 0.355440520000000, 0.626969170000000 ] mass: 6.941000 - symbol: Li # 25 coordinates: [ 0.897143910000000, 0.840571430000000, 0.381449660000000 ] mass: 6.941000 - symbol: Li # 26 coordinates: [ 0.397143910000000, 0.659428570000000, 0.618550340000000 ] mass: 6.941000 - symbol: Li # 27 coordinates: [ 0.602856090000000, 0.159428570000000, 0.881449660000000 ] mass: 6.941000 - symbol: Li # 28 coordinates: [ 0.102856090000000, 0.340571430000000, 0.118550340000000 ] mass: 6.941000 - symbol: Li # 29 coordinates: [ 0.102856090000000, 0.159428570000000, 0.618550340000000 ] mass: 6.941000 - symbol: Li # 30 coordinates: [ 0.602856090000000, 0.340571430000000, 0.381449660000000 ] mass: 6.941000 - symbol: Li # 31 coordinates: [ 0.397143910000000, 0.840571430000000, 0.118550340000000 ] mass: 6.941000 - symbol: Li # 32 coordinates: [ 0.897143910000000, 0.659428570000000, 0.881449660000000 ] mass: 6.941000 - symbol: Li # 33 coordinates: [ 0.861344760000000, 0.101871870000000, 0.386103990000000 ] mass: 6.941000 - symbol: Li # 34 coordinates: [ 0.361344760000000, 0.398128130000000, 0.613896010000000 ] mass: 6.941000 - symbol: Li # 35 coordinates: [ 0.638655240000000, 0.898128130000000, 0.886103990000000 ] mass: 6.941000 - symbol: Li # 36 coordinates: [ 0.138655240000000, 0.601871870000000, 0.113896010000000 ] mass: 6.941000 - symbol: Li # 37 coordinates: [ 0.138655240000000, 0.898128130000000, 0.613896010000000 ] mass: 6.941000 - symbol: Li # 38 coordinates: [ 0.638655240000000, 0.601871870000000, 0.386103990000000 ] mass: 6.941000 - symbol: Li # 39 coordinates: [ 0.361344760000000, 0.101871870000000, 0.113896010000000 ] mass: 6.941000 - symbol: Li # 40 coordinates: [ 0.098767590000000, 0.644559480000000, 0.373030830000000 ] mass: 6.941000 - symbol: O # 41 coordinates: [ 0.767587240000000, 0.256527750000000, 0.251824150000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.267587240000000, 0.243472250000000, 0.748175850000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.732412760000000, 0.743472250000000, 0.751824150000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.232412760000000, 0.756527750000000, 0.248175850000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.232412760000000, 0.743472250000000, 0.748175850000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.732412760000000, 0.756527750000000, 0.251824150000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.267587240000000, 0.256527750000000, 0.248175850000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.767587240000000, 0.243472250000000, 0.751824150000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.761150090000000, 0.461795830000000, 0.485953830000000 ] mass: 15.999400 - 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symbol: O # 70 coordinates: [ 0.493055470000000, 0.989795300000000, 0.251998000000000 ] mass: 15.999400 - symbol: O # 71 coordinates: [ 0.506944530000000, 0.489795300000000, 0.248002000000000 ] mass: 15.999400 - symbol: O # 72 coordinates: [ 0.000010540000000, 0.742822520000000, 0.536901760000000 ] mass: 15.999400 - symbol: Al # 73 coordinates: [ 0.884108760000000, 0.377192210000000, 0.355598570000000 ] mass: 26.981539 - symbol: Al # 74 coordinates: [ 0.384108760000000, 0.122807790000000, 0.644401430000000 ] mass: 26.981539 - symbol: Al # 75 coordinates: [ 0.615891240000000, 0.622807790000000, 0.855598570000000 ] mass: 26.981539 - symbol: Al # 76 coordinates: [ 0.115891240000000, 0.877192210000000, 0.144401430000000 ] mass: 26.981539 - symbol: Al # 77 coordinates: [ 0.115891240000000, 0.622807790000000, 0.644401430000000 ] mass: 26.981539 - symbol: Al # 78 coordinates: [ 0.615891240000000, 0.877192210000000, 0.355598570000000 ] mass: 26.981539 - symbol: Al # 79 coordinates: [ 0.384108760000000, 0.377192210000000, 0.144401430000000 ] mass: 26.981539 - symbol: Al # 80 coordinates: [ 0.884108760000000, 0.122807790000000, 0.855598570000000 ] mass: 26.981539 reciprocal_lattice: # without 2pi - [ 0.112117570484765, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.110152663120345, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.110614871290057 ] # c*unit_cell: lattice: - [ 8.919208610000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.078309790000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.040375750000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.868344770000000, 0.620658430000000, 0.146917060000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.368344770000000, 0.879341570000000, 0.853082940000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.631655230000000, 0.379341570000000, 0.646917060000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.131655230000000, 0.120658430000000, 0.353082940000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.131655230000000, 0.379341570000000, 0.853082940000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.631655230000000, 0.120658430000000, 0.146917060000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.368344770000000, 0.620658430000000, 0.353082940000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.868344770000000, 0.879341570000000, 0.646917060000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.832616130000000, 0.880311910000000, 0.105840070000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.332616130000000, 0.619688090000000, 0.894159930000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.667383870000000, 0.119688090000000, 0.605840070000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.167383870000000, 0.380311910000000, 0.394159930000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.167383870000000, 0.119688090000000, 0.894159930000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.667383870000000, 0.380311910000000, 0.105840070000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.332616130000000, 0.880311910000000, 0.394159930000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.832616130000000, 0.619688090000000, 0.605840070000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 17 coordinates: [ 0.901232410000000, 0.144559480000000, 0.126969170000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.401232410000000, 0.355440520000000, 0.873030830000000 ] mass: 6.941000 reduced_to: 18 - symbol: Li # 19 coordinates: [ 0.598767590000000, 0.855440520000000, 0.626969170000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.861344760000000, 0.398128130000000, 0.886103990000000 ] mass: 6.941000 reduced_to: 20 - symbol: Li # 21 coordinates: [ 0.098767590000000, 0.855440520000000, 0.873030830000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.598767590000000, 0.644559480000000, 0.126969170000000 ] mass: 6.941000 reduced_to: 22 - symbol: Li # 23 coordinates: [ 0.401232410000000, 0.144559480000000, 0.373030830000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.901232410000000, 0.355440520000000, 0.626969170000000 ] mass: 6.941000 reduced_to: 24 - symbol: Li # 25 coordinates: [ 0.897143910000000, 0.840571430000000, 0.381449660000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.397143910000000, 0.659428570000000, 0.618550340000000 ] mass: 6.941000 reduced_to: 26 - symbol: Li # 27 coordinates: [ 0.602856090000000, 0.159428570000000, 0.881449660000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 28 coordinates: [ 0.102856090000000, 0.340571430000000, 0.118550340000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 29 coordinates: [ 0.102856090000000, 0.159428570000000, 0.618550340000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.602856090000000, 0.340571430000000, 0.381449660000000 ] mass: 6.941000 reduced_to: 30 - symbol: Li # 31 coordinates: [ 0.397143910000000, 0.840571430000000, 0.118550340000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 32 coordinates: [ 0.897143910000000, 0.659428570000000, 0.881449660000000 ] mass: 6.941000 reduced_to: 32 - symbol: Li # 33 coordinates: [ 0.861344760000000, 0.101871870000000, 0.386103990000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.361344760000000, 0.398128130000000, 0.613896010000000 ] mass: 6.941000 reduced_to: 34 - symbol: Li # 35 coordinates: [ 0.638655240000000, 0.898128130000000, 0.886103990000000 ] mass: 6.941000 reduced_to: 35 - symbol: Li # 36 coordinates: [ 0.138655240000000, 0.601871870000000, 0.113896010000000 ] mass: 6.941000 reduced_to: 36 - symbol: Li # 37 coordinates: [ 0.138655240000000, 0.898128130000000, 0.613896010000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.638655240000000, 0.601871870000000, 0.386103990000000 ] mass: 6.941000 reduced_to: 38 - symbol: Li # 39 coordinates: [ 0.361344760000000, 0.101871870000000, 0.113896010000000 ] mass: 6.941000 reduced_to: 39 - symbol: Li # 40 coordinates: [ 0.098767590000000, 0.644559480000000, 0.373030830000000 ] mass: 6.941000 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.767587240000000, 0.256527750000000, 0.251824150000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.267587240000000, 0.243472250000000, 0.748175850000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.732412760000000, 0.743472250000000, 0.751824150000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.232412760000000, 0.756527750000000, 0.248175850000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.232412760000000, 0.743472250000000, 0.748175850000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.732412760000000, 0.756527750000000, 0.251824150000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.267587240000000, 0.256527750000000, 0.248175850000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.767587240000000, 0.243472250000000, 0.751824150000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.761150090000000, 0.461795830000000, 0.485953830000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.261150090000000, 0.038204170000000, 0.514046170000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.738849910000000, 0.538204170000000, 0.985953830000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.238849910000000, 0.961795830000000, 0.014046170000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.238849910000000, 0.538204170000000, 0.514046170000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.738849910000000, 0.961795830000000, 0.485953830000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.261150090000000, 0.461795830000000, 0.014046170000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.761150090000000, 0.038204170000000, 0.985953830000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.999989460000000, 0.257177480000000, 0.463098240000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.499989460000000, 0.242822520000000, 0.536901760000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.500010540000000, 0.742822520000000, 0.963098240000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.000010540000000, 0.757177480000000, 0.036901760000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.006944530000000, 0.010204700000000, 0.751998000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.500010540000000, 0.757177480000000, 0.463098240000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.499989460000000, 0.257177480000000, 0.036901760000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.999989460000000, 0.242822520000000, 0.963098240000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.006944530000000, 0.489795300000000, 0.251998000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.506944530000000, 0.010204700000000, 0.748002000000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.493055470000000, 0.510204700000000, 0.751998000000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.993055470000000, 0.989795300000000, 0.248002000000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.993055470000000, 0.510204700000000, 0.748002000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.493055470000000, 0.989795300000000, 0.251998000000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.506944530000000, 0.489795300000000, 0.248002000000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.000010540000000, 0.742822520000000, 0.536901760000000 ] mass: 15.999400 reduced_to: 72 - symbol: Al # 73 coordinates: [ 0.884108760000000, 0.377192210000000, 0.355598570000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 74 coordinates: [ 0.384108760000000, 0.122807790000000, 0.644401430000000 ] mass: 26.981539 reduced_to: 74 - symbol: Al # 75 coordinates: [ 0.615891240000000, 0.622807790000000, 0.855598570000000 ] mass: 26.981539 reduced_to: 75 - symbol: Al # 76 coordinates: [ 0.115891240000000, 0.877192210000000, 0.144401430000000 ] mass: 26.981539 reduced_to: 76 - symbol: Al # 77 coordinates: [ 0.115891240000000, 0.622807790000000, 0.644401430000000 ] mass: 26.981539 reduced_to: 77 - symbol: Al # 78 coordinates: [ 0.615891240000000, 0.877192210000000, 0.355598570000000 ] mass: 26.981539 reduced_to: 78 - symbol: Al # 79 coordinates: [ 0.384108760000000, 0.377192210000000, 0.144401430000000 ] mass: 26.981539 reduced_to: 79 - symbol: Al # 80 coordinates: [ 0.884108760000000, 0.122807790000000, 0.855598570000000 ] mass: 26.981539 reduced_to: 80supercell: lattice: - [ 8.919208610000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.078309790000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.040375750000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.868344770000000, 0.620658430000000, 0.146917060000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.368344770000000, 0.879341570000000, 0.853082940000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.631655230000000, 0.379341570000000, 0.646917060000000 ] mass: 6.941000 reduced_to: 3 - 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