# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ed37a5ad-6b29-4bec-b316-d5ca958579aa/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 NaLiLa2Ti4O12 / P4/mmm (123) / materials id 40286](https://mdr.nims.go.jp/datasets/79a145d9-0bf8-4e56-88cd-132f56cee29f) ## 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: "P4/mmm" number: 123 Hall_symbol: "-P 4 2"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 7.750905250000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.750905250000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.862942840000000 ] # c points: - symbol: La # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 138.905470 - symbol: La # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 138.905470 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: O # 5 coordinates: [ 0.728541610000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.728541610000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.752909720000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.271458390000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.271458390000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.752909720000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.247090280000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.247090280000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.760905010000000, 0.760905010000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.760905010000000, 0.239094990000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.239094990000000, 0.760905010000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.239094990000000, 0.239094990000000, 0.500000000000000 ] mass: 15.999400 - symbol: Ti # 17 coordinates: [ 0.751420120000000, 0.751420120000000, 0.000000000000000 ] mass: 47.867000 - symbol: Ti # 18 coordinates: [ 0.751420120000000, 0.248579880000000, 0.000000000000000 ] mass: 47.867000 - symbol: Ti # 19 coordinates: [ 0.248579880000000, 0.751420120000000, 0.000000000000000 ] mass: 47.867000 - symbol: Ti # 20 coordinates: [ 0.248579880000000, 0.248579880000000, 0.000000000000000 ] mass: 47.867000 reciprocal_lattice: # without 2pi - [ 0.129017188024586, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.129017188024586, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.258869996637072 ] # c*unit_cell: lattice: - [ 7.750905250000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.750905250000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.862942840000000 ] # c points: - symbol: La # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.728541610000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.728541610000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.752909720000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.271458390000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.271458390000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.752909720000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.247090280000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.247090280000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.760905010000000, 0.760905010000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.760905010000000, 0.239094990000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.239094990000000, 0.760905010000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.239094990000000, 0.239094990000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 16 - symbol: Ti # 17 coordinates: [ 0.751420120000000, 0.751420120000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 18 coordinates: [ 0.751420120000000, 0.248579880000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 18 - symbol: Ti # 19 coordinates: [ 0.248579880000000, 0.751420120000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 19 - symbol: Ti # 20 coordinates: [ 0.248579880000000, 0.248579880000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 20supercell: lattice: - [ 7.750905250000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.750905250000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.588828520000000 ] # c points: - symbol: La # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.166666666666667 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.833333333333333 ] mass: 138.905470 reduced_to: 1 - symbol: La # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.166666666666667 ] mass: 138.905470 reduced_to: 4 - symbol: La # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 4 - symbol: La # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.833333333333333 ] mass: 138.905470 reduced_to: 4 - symbol: Li # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 6.941000 reduced_to: 7 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 10 - symbol: O # 13 coordinates: [ 0.728541610000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.728541610000000, 0.000000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.728541610000000, 0.000000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.728541610000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.000000000000000, 0.728541610000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 16 - symbol: O # 18 coordinates: [ 0.000000000000000, 0.728541610000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 16 - symbol: O # 19 coordinates: [ 0.752909720000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.752909720000000, 0.500000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.752909720000000, 0.500000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 19 - symbol: O # 22 coordinates: [ 0.000000000000000, 0.271458390000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.000000000000000, 0.271458390000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 22 - symbol: O # 24 coordinates: [ 0.000000000000000, 0.271458390000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 22 - symbol: O # 25 coordinates: [ 0.271458390000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.271458390000000, 0.000000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.271458390000000, 0.000000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.500000000000000, 0.752909720000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.500000000000000, 0.752909720000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 28 - symbol: O # 30 coordinates: [ 0.500000000000000, 0.752909720000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 28 - symbol: O # 31 coordinates: [ 0.247090280000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.247090280000000, 0.500000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.247090280000000, 0.500000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 31 - symbol: O # 34 coordinates: [ 0.500000000000000, 0.247090280000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.500000000000000, 0.247090280000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 34 - symbol: O # 36 coordinates: [ 0.500000000000000, 0.247090280000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 34 - symbol: O # 37 coordinates: [ 0.760905010000000, 0.760905010000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.760905010000000, 0.760905010000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.760905010000000, 0.760905010000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.760905010000000, 0.239094990000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.760905010000000, 0.239094990000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 42 coordinates: [ 0.760905010000000, 0.239094990000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 40 - symbol: O # 43 coordinates: [ 0.239094990000000, 0.760905010000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.239094990000000, 0.760905010000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.239094990000000, 0.760905010000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 43 - symbol: O # 46 coordinates: [ 0.239094990000000, 0.239094990000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.239094990000000, 0.239094990000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 48 coordinates: [ 0.239094990000000, 0.239094990000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 46 - symbol: Ti # 49 coordinates: [ 0.751420120000000, 0.751420120000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 49 - symbol: Ti # 50 coordinates: [ 0.751420120000000, 0.751420120000000, 0.333333333333333 ] mass: 47.867000 reduced_to: 49 - symbol: Ti # 51 coordinates: [ 0.751420120000000, 0.751420120000000, 0.666666666666667 ] mass: 47.867000 reduced_to: 49 - symbol: Ti # 52 coordinates: [ 0.751420120000000, 0.248579880000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 52 - symbol: Ti # 53 coordinates: [ 0.751420120000000, 0.248579880000000, 0.333333333333333 ] mass: 47.867000 reduced_to: 52 - symbol: Ti # 54 coordinates: [ 0.751420120000000, 0.248579880000000, 0.666666666666667 ] mass: 47.867000 reduced_to: 52 - symbol: Ti # 55 coordinates: [ 0.248579880000000, 0.751420120000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 55 - symbol: Ti # 56 coordinates: [ 0.248579880000000, 0.751420120000000, 0.333333333333333 ] mass: 47.867000 reduced_to: 55 - symbol: Ti # 57 coordinates: [ 0.248579880000000, 0.751420120000000, 0.666666666666667 ] mass: 47.867000 reduced_to: 55 - symbol: Ti # 58 coordinates: [ 0.248579880000000, 0.248579880000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 58 - symbol: Ti # 59 coordinates: [ 0.248579880000000, 0.248579880000000, 0.333333333333333 ] mass: 47.867000 reduced_to: 58 - symbol: Ti # 60 coordinates: [ 0.248579880000000, 0.248579880000000, 0.666666666666667 ] mass: 47.867000 reduced_to: 58born_effective_charge:- # 1 (La) - [ 3.844202390000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.160680160000000, 0.000000000000000 ] - 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[ -2.088190290000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -5.540062430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.915162190000000 ]- # 8 (O) - [ -5.573497280000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.075137620000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.273694990000000 ]- # 9 (O) - [ -2.075137620000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -5.573497280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.273694990000000 ]- # 10 (O) - [ -5.540062430000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.088190290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.915162190000000 ]- # 11 (O) - [ -2.088190290000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -5.540062430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.915162190000000 ]- # 12 (O) - [ -5.540062430000000, 0.000000000000000, 0.000000000000000 ] - 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