# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9c44edf1-f4d9-446f-86c8-aea6d94ff9ea/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 Na6Ti2O7 / P2/c (13) / materials id 778364](https://mdr.nims.go.jp/datasets/fd663fe3-7db7-4755-9976-fe0a1e22676a) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2/c" number: 13 Hall_symbol: "-P 2yc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.858003390000000, 0.000000000000000, 0.004588190000000 ] # a - [ 0.000000000000000, 5.242809230000000, 0.000000000000000 ] # b - 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symbol: O # 108 coordinates: [ 0.694137470000000, 0.614779795000000, 0.358993110000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.404735285000000, 0.321938630000000, 0.113226450000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.904735285000000, 0.321938630000000, 0.113226450000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.404735285000000, 0.821938630000000, 0.113226450000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.904735285000000, 0.821938630000000, 0.113226450000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.305862530000000, 0.114779795000000, 0.141006890000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.805862530000000, 0.114779795000000, 0.141006890000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.305862530000000, 0.614779795000000, 0.141006890000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 116 coordinates: [ 0.805862530000000, 0.614779795000000, 0.141006890000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 117 coordinates: [ 0.136951825000000, 0.394121145000000, 0.083261700000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 118 coordinates: [ 0.636951825000000, 0.394121145000000, 0.083261700000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 119 coordinates: [ 0.136951825000000, 0.894121145000000, 0.083261700000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 120 coordinates: [ 0.636951825000000, 0.894121145000000, 0.083261700000000 ] mass: 15.999400 reduced_to: 117born_effective_charge:- # 1 (Na) - [ 1.087924220000000, -0.007503260000000, -0.138501660000000 ] - [ 0.016190600000000, 1.082941510000000, -0.080561210000000 ] - [ -0.013015530000000, 0.021019300000000, 1.047279900000000 ]- # 2 (Na) - [ 1.027461730000000, 0.015605990000000, 0.126765110000000 ] - [ -0.096917310000000, 1.063348200000000, 0.003488110000000 ] - [ 0.181687720000000, 0.017182990000000, 1.149085760000000 ]- # 3 (Na) - [ 1.022693860000000, -0.011574140000000, -0.037255270000000 ] - [ 0.058623140000000, 1.117299710000000, -0.074916480000000 ] - [ -0.161354070000000, 0.000258390000000, 0.968913720000000 ]- # 4 (Na) - [ 1.027461730000000, -0.015605990000000, 0.126765110000000 ] - [ 0.096917310000000, 1.063348200000000, -0.003488110000000 ] - [ 0.181687720000000, -0.017182990000000, 1.149085760000000 ]- # 5 (Na) - [ 1.087924220000000, 0.007503260000000, -0.138501660000000 ] - [ -0.016190600000000, 1.082941510000000, 0.080561210000000 ] - [ -0.013015530000000, -0.021019300000000, 1.047279900000000 ]- # 6 (Na) - [ 1.022693860000000, 0.011574140000000, -0.037255270000000 ] - [ -0.058623140000000, 1.117299710000000, 0.074916480000000 ] - [ -0.161354070000000, -0.000258390000000, 0.968913720000000 ]- # 7 (Na) - [ 1.022693860000000, 0.011574140000000, -0.037255270000000 ] - [ -0.058623140000000, 1.117299710000000, 0.074916480000000 ] - [ -0.161354070000000, -0.000258390000000, 0.968913720000000 ]- # 8 (Na) - [ 1.087924220000000, 0.007503260000000, -0.138501660000000 ] - [ -0.016190600000000, 1.082941510000000, 0.080561210000000 ] - [ -0.013015530000000, -0.021019300000000, 1.047279900000000 ]- # 9 (Na) - [ 1.027461730000000, -0.015605990000000, 0.126765110000000 ] - [ 0.096917310000000, 1.063348200000000, -0.003488110000000 ] - [ 0.181687720000000, -0.017182990000000, 1.149085760000000 ]- # 10 (Na) - [ 1.022693860000000, -0.011574140000000, -0.037255270000000 ] - [ 0.058623140000000, 1.117299710000000, -0.074916480000000 ] - [ -0.161354070000000, 0.000258390000000, 0.968913720000000 ]- # 11 (Na) - [ 1.027461730000000, 0.015605990000000, 0.126765110000000 ] - [ -0.096917310000000, 1.063348200000000, 0.003488110000000 ] - [ 0.181687720000000, 0.017182990000000, 1.149085760000000 ]- # 12 (Na) - [ 1.087924220000000, -0.007503260000000, -0.138501660000000 ] - [ 0.016190600000000, 1.082941510000000, -0.080561210000000 ] - [ -0.013015530000000, 0.021019300000000, 1.047279900000000 ]- # 13 (Ti) - [ 3.013262520000000, 0.030788910000000, 0.317874090000000 ] - [ 0.210296210000000, 2.832976300000000, 0.214964070000000 ] - [ 0.281880480000000, 0.028098290000000, 3.053430630000000 ]- # 14 (Ti) - [ 3.013262520000000, -0.030788910000000, 0.317874090000000 ] - [ -0.210296210000000, 2.832976300000000, -0.214964070000000 ] - [ 0.281880480000000, -0.028098290000000, 3.053430630000000 ]- # 15 (Ti) - [ 3.013262520000000, -0.030788910000000, 0.317874090000000 ] - [ -0.210296210000000, 2.832976300000000, -0.214964070000000 ] - [ 0.281880480000000, -0.028098290000000, 3.053430630000000 ]- # 16 (Ti) - [ 3.013262520000000, 0.030788910000000, 0.317874090000000 ] - [ 0.210296210000000, 2.832976300000000, 0.214964070000000 ] - [ 0.281880480000000, 0.028098290000000, 3.053430630000000 ]- # 17 (O) - [ -1.204750480000000, 0.120962160000000, 0.370669920000000 ] - [ 0.109150950000000, -1.346337840000000, -0.469702220000000 ] - [ 0.314712630000000, -0.449198150000000, -2.754921090000000 ]- # 18 (O) - [ -2.801910190000000, -0.376696480000000, 0.291519140000000 ] - [ -0.396223890000000, -1.295954700000000, 0.146736550000000 ] - [ 0.197912770000000, 0.123681450000000, -1.226766760000000 ]- # 19 (O) - [ -1.064550410000000, -0.192992470000000, -0.123970900000000 ] - [ -0.126200740000000, -2.762030280000000, -0.046679550000000 ] - [ -0.059716040000000, -0.143797820000000, -1.034426920000000 ]- # 20 (O) - [ -2.801910190000000, 0.376696480000000, 0.291519140000000 ] - [ 0.396223890000000, -1.295954700000000, -0.146736550000000 ] - [ 0.197912770000000, -0.123681450000000, -1.226766760000000 ]- # 21 (O) - [ -2.160262510000000, 0.000000000000000, -1.614200890000000 ] - [ 0.000000000000000, -1.384485800000000, 0.000000000000000 ] - [ -1.484215880000000, 0.000000000000000, -2.405190430000000 ]- # 22 (O) - [ -1.204750480000000, -0.120962160000000, 0.370669920000000 ] - [ -0.109150950000000, -1.346337840000000, 0.469702220000000 ] - [ 0.314712630000000, 0.449198150000000, -2.754921090000000 ]- # 23 (O) - [ -1.064550410000000, 0.192992470000000, -0.123970900000000 ] - [ 0.126200740000000, -2.762030280000000, 0.046679550000000 ] - [ -0.059716040000000, 0.143797820000000, -1.034426920000000 ]- # 24 (O) - [ -1.064550410000000, 0.192992470000000, -0.123970900000000 ] - [ 0.126200740000000, -2.762030280000000, 0.046679550000000 ] - [ -0.059716040000000, 0.143797820000000, -1.034426920000000 ]- # 25 (O) - [ -1.204750480000000, -0.120962160000000, 0.370669920000000 ] - [ -0.109150950000000, -1.346337840000000, 0.469702220000000 ] - [ 0.314712630000000, 0.449198150000000, -2.754921090000000 ]- # 26 (O) - [ -2.160262510000000, 0.000000000000000, -1.614200890000000 ] - [ 0.000000000000000, -1.384485800000000, 0.000000000000000 ] - [ -1.484215880000000, 0.000000000000000, -2.405190430000000 ]- # 27 (O) - [ -2.801910190000000, 0.376696480000000, 0.291519140000000 ] - [ 0.396223890000000, -1.295954700000000, -0.146736550000000 ] - [ 0.197912770000000, -0.123681450000000, -1.226766760000000 ]- # 28 (O) - [ -1.064550410000000, -0.192992470000000, -0.123970900000000 ] - [ -0.126200740000000, -2.762030280000000, -0.046679550000000 ] - [ -0.059716040000000, -0.143797820000000, -1.034426920000000 ]- # 29 (O) - [ -2.801910190000000, -0.376696480000000, 0.291519140000000 ] - 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