# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dea6d279-d523-4cda-9c44-9839775787e8/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 K2Li2TiO4 / P2_1/c (14) / materials id 762240](https://mdr.nims.go.jp/datasets/0e614153-4802-44b0-9d8b-35616ae1dba4) ## 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/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.640193550000000, 0.000000000000000, -0.054240410000000 ] # a - [ 0.000000000000000, 8.342149729999999, 0.000000000000000 ] # b - 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symbol: Li # 10 coordinates: [ 0.630944190000000, 0.516156860000000, 0.929751930000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.104086440000000, 0.559312050000000, 0.195615920000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.895913560000000, 0.059312050000000, 0.304384080000000 ] mass: 6.941000 - symbol: Li # 13 coordinates: [ 0.104086440000000, 0.940687950000000, 0.695615920000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.895913560000000, 0.440687950000000, 0.804384080000000 ] mass: 6.941000 - symbol: Li # 15 coordinates: [ 0.369055810000000, 0.483843140000000, 0.070248070000000 ] mass: 6.941000 - symbol: Li # 16 coordinates: [ 0.630944190000000, 0.983843140000000, 0.429751930000000 ] mass: 6.941000 - symbol: Ti # 17 coordinates: [ 0.885093910000000, 0.295630600000000, 0.079701950000000 ] mass: 47.867000 - symbol: Ti # 18 coordinates: [ 0.114906090000000, 0.795630600000000, 0.420298050000000 ] mass: 47.867000 - symbol: Ti # 19 coordinates: [ 0.885093910000000, 0.204369400000000, 0.579701950000000 ] mass: 47.867000 - 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symbol: O # 36 coordinates: [ 0.217535950000000, 0.339836660000000, 0.153838860000000 ] mass: 15.999400 reduced_to: 36supercell: lattice: - [ 11.280387100000000, 0.000000000000000, -0.108480820000000 ] # a - [ 0.000000000000000, 16.684299459999998, 0.000000000000000 ] # b - [ -3.743959790000000, 0.000000000000000, 10.974427230000000 ] # c points: - symbol: K # 1 coordinates: [ 0.335825665000000, 0.496835135000000, 0.826114850000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.835825665000000, 0.496835135000000, 0.826114850000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.335825665000000, 0.996835135000000, 0.826114850000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.835825665000000, 0.996835135000000, 0.826114850000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.141914650000000, 0.148118920000000, 0.405148990000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.641914650000000, 0.148118920000000, 0.405148990000000 ] mass: 39.098300 reduced_to: 5 - 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symbol: Li # 34 coordinates: [ 0.684527905000000, 0.008078430000000, 0.570248070000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 35 coordinates: [ 0.184527905000000, 0.508078430000000, 0.570248070000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 36 coordinates: [ 0.684527905000000, 0.508078430000000, 0.570248070000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 37 coordinates: [ 0.315472095000000, 0.258078430000000, 0.929751930000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.815472095000000, 0.258078430000000, 0.929751930000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.315472095000000, 0.758078430000000, 0.929751930000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 40 coordinates: [ 0.815472095000000, 0.758078430000000, 0.929751930000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 41 coordinates: [ 0.052043220000000, 0.279656025000000, 0.195615920000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 42 coordinates: [ 0.552043220000000, 0.279656025000000, 0.195615920000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 43 coordinates: [ 0.052043220000000, 0.779656025000000, 0.195615920000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 44 coordinates: [ 0.552043220000000, 0.779656025000000, 0.195615920000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 45 coordinates: [ 0.447956780000000, 0.029656025000000, 0.304384080000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 46 coordinates: [ 0.947956780000000, 0.029656025000000, 0.304384080000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 47 coordinates: [ 0.447956780000000, 0.529656025000000, 0.304384080000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 48 coordinates: [ 0.947956780000000, 0.529656025000000, 0.304384080000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 49 coordinates: [ 0.052043220000000, 0.470343975000000, 0.695615920000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 50 coordinates: [ 0.552043220000000, 0.470343975000000, 0.695615920000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 51 coordinates: [ 0.052043220000000, 0.970343975000000, 0.695615920000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 52 coordinates: [ 0.552043220000000, 0.970343975000000, 0.695615920000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 53 coordinates: [ 0.447956780000000, 0.220343975000000, 0.804384080000000 ] mass: 6.941000 reduced_to: 53 - symbol: Li # 54 coordinates: [ 0.947956780000000, 0.220343975000000, 0.804384080000000 ] mass: 6.941000 reduced_to: 53 - symbol: Li # 55 coordinates: [ 0.447956780000000, 0.720343975000000, 0.804384080000000 ] mass: 6.941000 reduced_to: 53 - symbol: Li # 56 coordinates: [ 0.947956780000000, 0.720343975000000, 0.804384080000000 ] mass: 6.941000 reduced_to: 53 - symbol: Li # 57 coordinates: [ 0.184527905000000, 0.241921570000000, 0.070248070000000 ] mass: 6.941000 reduced_to: 57 - symbol: Li # 58 coordinates: [ 0.684527905000000, 0.241921570000000, 0.070248070000000 ] mass: 6.941000 reduced_to: 57 - symbol: Li # 59 coordinates: [ 0.184527905000000, 0.741921570000000, 0.070248070000000 ] mass: 6.941000 reduced_to: 57 - symbol: Li # 60 coordinates: [ 0.684527905000000, 0.741921570000000, 0.070248070000000 ] mass: 6.941000 reduced_to: 57 - symbol: Li # 61 coordinates: [ 0.315472095000000, 0.491921570000000, 0.429751930000000 ] mass: 6.941000 reduced_to: 61 - symbol: Li # 62 coordinates: [ 0.815472095000000, 0.491921570000000, 0.429751930000000 ] mass: 6.941000 reduced_to: 61 - symbol: Li # 63 coordinates: [ 0.315472095000000, 0.991921570000000, 0.429751930000000 ] mass: 6.941000 reduced_to: 61 - symbol: Li # 64 coordinates: [ 0.815472095000000, 0.991921570000000, 0.429751930000000 ] mass: 6.941000 reduced_to: 61 - symbol: Ti # 65 coordinates: [ 0.442546955000000, 0.147815300000000, 0.079701950000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 66 coordinates: [ 0.942546955000000, 0.147815300000000, 0.079701950000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 67 coordinates: [ 0.442546955000000, 0.647815300000000, 0.079701950000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 68 coordinates: [ 0.942546955000000, 0.647815300000000, 0.079701950000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 69 coordinates: [ 0.057453045000000, 0.397815300000000, 0.420298050000000 ] mass: 47.867000 reduced_to: 69 - symbol: Ti # 70 coordinates: [ 0.557453045000000, 0.397815300000000, 0.420298050000000 ] mass: 47.867000 reduced_to: 69 - symbol: Ti # 71 coordinates: [ 0.057453045000000, 0.897815300000000, 0.420298050000000 ] mass: 47.867000 reduced_to: 69 - symbol: Ti # 72 coordinates: [ 0.557453045000000, 0.897815300000000, 0.420298050000000 ] mass: 47.867000 reduced_to: 69 - symbol: Ti # 73 coordinates: [ 0.442546955000000, 0.102184700000000, 0.579701950000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 74 coordinates: [ 0.942546955000000, 0.102184700000000, 0.579701950000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 75 coordinates: [ 0.442546955000000, 0.602184700000000, 0.579701950000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 76 coordinates: [ 0.942546955000000, 0.602184700000000, 0.579701950000000 ] mass: 47.867000 reduced_to: 73 - symbol: Ti # 77 coordinates: [ 0.057453045000000, 0.352184700000000, 0.920298050000000 ] mass: 47.867000 reduced_to: 77 - symbol: Ti # 78 coordinates: [ 0.557453045000000, 0.352184700000000, 0.920298050000000 ] mass: 47.867000 reduced_to: 77 - 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