# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d80bb564-5d34-4a1d-b70b-3716250108d7/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 Li5InO4 / Pbca (61) / materials id 778877](https://mdr.nims.go.jp/datasets/0fc3e96e-fb43-4d5f-9ee1-33e988324379) ## 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: - [ 9.201578120000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.326563690000000, 0.000000000000000 ] # b - 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symbol: Li # 10 coordinates: [ 0.158744960000000, 0.883243400000000, 0.399936680000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.341255040000000, 0.383243400000000, 0.399936680000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.341255040000000, 0.116756600000000, 0.899936680000000 ] mass: 6.941000 - symbol: Li # 13 coordinates: [ 0.351395130000000, 0.865309030000000, 0.620849870000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.351395130000000, 0.634690970000000, 0.120849870000000 ] mass: 6.941000 - symbol: Li # 15 coordinates: [ 0.372162830000000, 0.858643110000000, 0.886193000000000 ] mass: 6.941000 - symbol: Li # 16 coordinates: [ 0.372162830000000, 0.641356890000000, 0.386193000000000 ] mass: 6.941000 - symbol: Li # 17 coordinates: [ 0.379568030000000, 0.386649280000000, 0.839416260000000 ] mass: 6.941000 - symbol: Li # 18 coordinates: [ 0.379568030000000, 0.113350720000000, 0.339416260000000 ] mass: 6.941000 - symbol: Li # 19 coordinates: [ 0.385572510000000, 0.597216480000000, 0.638756770000000 ] mass: 6.941000 - symbol: Li # 20 coordinates: [ 0.385572510000000, 0.902783520000000, 0.138756770000000 ] mass: 6.941000 - symbol: Li # 21 coordinates: [ 0.614427490000000, 0.097216480000000, 0.861243230000000 ] mass: 6.941000 - symbol: Li # 22 coordinates: [ 0.614427490000000, 0.402783520000000, 0.361243230000000 ] mass: 6.941000 - symbol: Li # 23 coordinates: [ 0.620431970000000, 0.613350720000000, 0.160583740000000 ] mass: 6.941000 - symbol: Li # 24 coordinates: [ 0.620431970000000, 0.886649280000000, 0.660583740000000 ] mass: 6.941000 - symbol: Li # 25 coordinates: [ 0.627837170000000, 0.141356890000000, 0.113807000000000 ] mass: 6.941000 - symbol: Li # 26 coordinates: [ 0.627837170000000, 0.358643110000000, 0.613807000000000 ] mass: 6.941000 - symbol: Li # 27 coordinates: [ 0.648604870000000, 0.134690970000000, 0.379150130000000 ] mass: 6.941000 - symbol: Li # 28 coordinates: [ 0.648604870000000, 0.365309030000000, 0.879150130000000 ] mass: 6.941000 - symbol: Li # 29 coordinates: [ 0.658744960000000, 0.616756600000000, 0.600063320000000 ] mass: 6.941000 - symbol: Li # 30 coordinates: [ 0.658744960000000, 0.883243400000000, 0.100063320000000 ] mass: 6.941000 - symbol: Li # 31 coordinates: [ 0.841255040000000, 0.116756600000000, 0.600063320000000 ] mass: 6.941000 - symbol: Li # 32 coordinates: [ 0.841255040000000, 0.383243400000000, 0.100063320000000 ] mass: 6.941000 - symbol: Li # 33 coordinates: [ 0.851395130000000, 0.865309030000000, 0.879150130000000 ] mass: 6.941000 - symbol: Li # 34 coordinates: [ 0.851395130000000, 0.634690970000000, 0.379150130000000 ] mass: 6.941000 - symbol: Li # 35 coordinates: [ 0.872162830000000, 0.641356890000000, 0.113807000000000 ] mass: 6.941000 - symbol: Li # 36 coordinates: [ 0.872162830000000, 0.858643110000000, 0.613807000000000 ] mass: 6.941000 - symbol: Li # 37 coordinates: [ 0.879568030000000, 0.113350720000000, 0.160583740000000 ] mass: 6.941000 - symbol: Li # 38 coordinates: [ 0.879568030000000, 0.386649280000000, 0.660583740000000 ] mass: 6.941000 - symbol: Li # 39 coordinates: [ 0.885572510000000, 0.597216480000000, 0.861243230000000 ] mass: 6.941000 - symbol: Li # 40 coordinates: [ 0.885572510000000, 0.902783520000000, 0.361243230000000 ] mass: 6.941000 - symbol: In # 41 coordinates: [ 0.095824300000000, 0.648763920000000, 0.624122240000000 ] mass: 114.818000 - symbol: In # 42 coordinates: [ 0.095824300000000, 0.851236080000000, 0.124122240000000 ] mass: 114.818000 - symbol: In # 43 coordinates: [ 0.404175700000000, 0.148763920000000, 0.624122240000000 ] mass: 114.818000 - symbol: In # 44 coordinates: [ 0.404175700000000, 0.351236080000000, 0.124122240000000 ] mass: 114.818000 - symbol: In # 45 coordinates: [ 0.595824300000000, 0.648763920000000, 0.875877760000000 ] mass: 114.818000 - symbol: In # 46 coordinates: [ 0.595824300000000, 0.851236080000000, 0.375877760000000 ] mass: 114.818000 - symbol: In # 47 coordinates: [ 0.904175700000000, 0.148763920000000, 0.875877760000000 ] mass: 114.818000 - symbol: In # 48 coordinates: [ 0.904175700000000, 0.351236080000000, 0.375877760000000 ] mass: 114.818000 - symbol: O # 49 coordinates: [ 0.993832830000000, 0.738719520000000, 0.970020970000000 ] mass: 15.999400 - 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symbol: O # 80 coordinates: [ 0.006167170000000, 0.261280480000000, 0.029979030000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.108677010286579, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.107220626292640, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.105528594412594 ] # c*unit_cell: lattice: - [ 9.201578120000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.326563690000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.476104610000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.114427490000000, 0.097216480000000, 0.638756770000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.114427490000000, 0.402783520000000, 0.138756770000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.120431970000000, 0.613350720000000, 0.339416260000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.120431970000000, 0.886649280000000, 0.839416260000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.127837170000000, 0.358643110000000, 0.886193000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.127837170000000, 0.141356890000000, 0.386193000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.148604870000000, 0.365309030000000, 0.620849870000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.148604870000000, 0.134690970000000, 0.120849870000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.158744960000000, 0.616756600000000, 0.899936680000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.158744960000000, 0.883243400000000, 0.399936680000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.341255040000000, 0.383243400000000, 0.399936680000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.341255040000000, 0.116756600000000, 0.899936680000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.351395130000000, 0.865309030000000, 0.620849870000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.351395130000000, 0.634690970000000, 0.120849870000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.372162830000000, 0.858643110000000, 0.886193000000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.372162830000000, 0.641356890000000, 0.386193000000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 17 coordinates: [ 0.379568030000000, 0.386649280000000, 0.839416260000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.379568030000000, 0.113350720000000, 0.339416260000000 ] mass: 6.941000 reduced_to: 18 - symbol: Li # 19 coordinates: [ 0.385572510000000, 0.597216480000000, 0.638756770000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.385572510000000, 0.902783520000000, 0.138756770000000 ] mass: 6.941000 reduced_to: 20 - symbol: Li # 21 coordinates: [ 0.614427490000000, 0.097216480000000, 0.861243230000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.614427490000000, 0.402783520000000, 0.361243230000000 ] mass: 6.941000 reduced_to: 22 - symbol: Li # 23 coordinates: [ 0.620431970000000, 0.613350720000000, 0.160583740000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.620431970000000, 0.886649280000000, 0.660583740000000 ] mass: 6.941000 reduced_to: 24 - symbol: Li # 25 coordinates: [ 0.627837170000000, 0.141356890000000, 0.113807000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.627837170000000, 0.358643110000000, 0.613807000000000 ] mass: 6.941000 reduced_to: 26 - symbol: Li # 27 coordinates: [ 0.648604870000000, 0.134690970000000, 0.379150130000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 28 coordinates: [ 0.648604870000000, 0.365309030000000, 0.879150130000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 29 coordinates: [ 0.658744960000000, 0.616756600000000, 0.600063320000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.658744960000000, 0.883243400000000, 0.100063320000000 ] mass: 6.941000 reduced_to: 30 - symbol: Li # 31 coordinates: [ 0.841255040000000, 0.116756600000000, 0.600063320000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 32 coordinates: [ 0.841255040000000, 0.383243400000000, 0.100063320000000 ] mass: 6.941000 reduced_to: 32 - symbol: Li # 33 coordinates: [ 0.851395130000000, 0.865309030000000, 0.879150130000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.851395130000000, 0.634690970000000, 0.379150130000000 ] mass: 6.941000 reduced_to: 34 - symbol: Li # 35 coordinates: [ 0.872162830000000, 0.641356890000000, 0.113807000000000 ] mass: 6.941000 reduced_to: 35 - symbol: Li # 36 coordinates: [ 0.872162830000000, 0.858643110000000, 0.613807000000000 ] mass: 6.941000 reduced_to: 36 - symbol: Li # 37 coordinates: [ 0.879568030000000, 0.113350720000000, 0.160583740000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.879568030000000, 0.386649280000000, 0.660583740000000 ] mass: 6.941000 reduced_to: 38 - symbol: Li # 39 coordinates: [ 0.885572510000000, 0.597216480000000, 0.861243230000000 ] mass: 6.941000 reduced_to: 39 - symbol: Li # 40 coordinates: [ 0.885572510000000, 0.902783520000000, 0.361243230000000 ] mass: 6.941000 reduced_to: 40 - symbol: In # 41 coordinates: [ 0.095824300000000, 0.648763920000000, 0.624122240000000 ] mass: 114.818000 reduced_to: 41 - symbol: In # 42 coordinates: [ 0.095824300000000, 0.851236080000000, 0.124122240000000 ] mass: 114.818000 reduced_to: 42 - symbol: In # 43 coordinates: [ 0.404175700000000, 0.148763920000000, 0.624122240000000 ] mass: 114.818000 reduced_to: 43 - symbol: In # 44 coordinates: [ 0.404175700000000, 0.351236080000000, 0.124122240000000 ] mass: 114.818000 reduced_to: 44 - symbol: In # 45 coordinates: [ 0.595824300000000, 0.648763920000000, 0.875877760000000 ] mass: 114.818000 reduced_to: 45 - symbol: In # 46 coordinates: [ 0.595824300000000, 0.851236080000000, 0.375877760000000 ] mass: 114.818000 reduced_to: 46 - symbol: In # 47 coordinates: [ 0.904175700000000, 0.148763920000000, 0.875877760000000 ] mass: 114.818000 reduced_to: 47 - symbol: In # 48 coordinates: [ 0.904175700000000, 0.351236080000000, 0.375877760000000 ] mass: 114.818000 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.993832830000000, 0.738719520000000, 0.970020970000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.993832830000000, 0.761280480000000, 0.470020970000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.026480520000000, 0.489676310000000, 0.759341310000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.026480520000000, 0.010323690000000, 0.259341310000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.236722240000000, 0.523732580000000, 0.500359490000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.236722240000000, 0.976267420000000, 0.000359490000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.250215740000000, 0.745053280000000, 0.754266740000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.250215740000000, 0.754946720000000, 0.254266740000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.249784260000000, 0.245053280000000, 0.754266740000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.249784260000000, 0.254946720000000, 0.254266740000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.263277760000000, 0.023732580000000, 0.500359490000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.263277760000000, 0.476267420000000, 0.000359490000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.473519480000000, 0.989676310000000, 0.759341310000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.473519480000000, 0.510323690000000, 0.259341310000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.506167170000000, 0.238719520000000, 0.970020970000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.506167170000000, 0.261280480000000, 0.470020970000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.493832830000000, 0.738719520000000, 0.529979030000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.493832830000000, 0.761280480000000, 0.029979030000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.526480520000000, 0.489676310000000, 0.740658690000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.526480520000000, 0.010323690000000, 0.240658690000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.736722240000000, 0.523732580000000, 0.999640510000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.736722240000000, 0.976267420000000, 0.499640510000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.750215740000000, 0.745053280000000, 0.745733260000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.750215740000000, 0.754946720000000, 0.245733260000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.749784260000000, 0.245053280000000, 0.745733260000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.749784260000000, 0.254946720000000, 0.245733260000000 ] mass: 15.999400 reduced_to: 74 - symbol: O # 75 coordinates: [ 0.763277760000000, 0.023732580000000, 0.999640510000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.763277760000000, 0.476267420000000, 0.499640510000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.973519480000000, 0.989676310000000, 0.740658690000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.973519480000000, 0.510323690000000, 0.240658690000000 ] mass: 15.999400 reduced_to: 78 - symbol: O # 79 coordinates: [ 0.006167170000000, 0.238719520000000, 0.529979030000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.006167170000000, 0.261280480000000, 0.029979030000000 ] mass: 15.999400 reduced_to: 80supercell: lattice: - [ 9.201578120000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.326563690000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.476104610000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.114427490000000, 0.097216480000000, 0.638756770000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.114427490000000, 0.402783520000000, 0.138756770000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.120431970000000, 0.613350720000000, 0.339416260000000 ] mass: 6.941000 reduced_to: 3 - 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