# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d8a72a45-ca8a-4024-aa22-a6279591e1c9/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 NaLiTi3O7 / Cmce (64) / materials id 555420](https://mdr.nims.go.jp/datasets/d1cbdcf0-751f-458d-9b0b-4a3b6d2e07e6) ## 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: "Cmce" number: 64 Hall_symbol: "-C 2bc 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.221367565000000, -5.602848515000000, 0.000000000000000 ] # a - [ 8.221367565000000, 5.602848515000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.400938979999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.380156000000000, 0.619844000000000, 0.875080260000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.880151670000000, 0.119848330000000, 0.125062780000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.619848330000000, 0.380151670000000, 0.625062780000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.119844000000000, 0.880156000000000, 0.375080260000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.619844000000000, 0.380156000000000, 0.124919740000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.880156000000000, 0.119844000000000, 0.624919740000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.119848330000000, 0.880151670000000, 0.874937220000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.380151670000000, 0.619848330000000, 0.374937220000000 ] mass: 22.989769 - symbol: Li # 9 coordinates: [ 0.933226340000000, 0.433217960000000, 0.124999320000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.066782040000000, 0.566773660000000, 0.375000680000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.933217960000000, 0.433226340000000, 0.624999320000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.566773660000000, 0.066782040000000, 0.624999320000000 ] mass: 6.941000 - symbol: Li # 13 coordinates: [ 0.066773660000000, 0.566782040000000, 0.875000680000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.433217960000000, 0.933226340000000, 0.875000680000000 ] mass: 6.941000 - symbol: Li # 15 coordinates: [ 0.433226340000000, 0.933217960000000, 0.375000680000000 ] mass: 6.941000 - symbol: Li # 16 coordinates: [ 0.566782040000000, 0.066773660000000, 0.124999320000000 ] mass: 6.941000 - symbol: Ti # 17 coordinates: [ 0.749995060000000, 0.749995060000000, 0.000000000000000 ] mass: 47.867000 - symbol: Ti # 18 coordinates: [ 0.986183300000000, 0.232105920000000, 0.374993050000000 ] mass: 47.867000 - symbol: Ti # 19 coordinates: [ 0.513816700000000, 0.267894080000000, 0.874993050000000 ] mass: 47.867000 - symbol: Ti # 20 coordinates: [ 0.267905100000000, 0.513816280000000, 0.624994170000000 ] mass: 47.867000 - symbol: Ti # 21 coordinates: [ 0.486183720000000, 0.732094900000000, 0.624994170000000 ] mass: 47.867000 - symbol: Ti # 22 coordinates: [ 0.750004940000000, 0.750004940000000, 0.500000000000000 ] mass: 47.867000 - symbol: Ti # 23 coordinates: [ 0.986183720000000, 0.232094900000000, 0.875005830000000 ] mass: 47.867000 - symbol: Ti # 24 coordinates: [ 0.249995060000000, 0.249995060000000, 0.500000000000000 ] mass: 47.867000 - symbol: Ti # 25 coordinates: [ 0.513816280000000, 0.267905100000000, 0.375005830000000 ] mass: 47.867000 - symbol: Ti # 26 coordinates: [ 0.732105920000000, 0.486183300000000, 0.874993050000000 ] mass: 47.867000 - symbol: Ti # 27 coordinates: [ 0.750006510000000, 0.749993490000000, 0.250000000000000 ] mass: 47.867000 - symbol: Ti # 28 coordinates: [ 0.250006510000000, 0.249993490000000, 0.250000000000000 ] mass: 47.867000 - symbol: Ti # 29 coordinates: [ 0.267894080000000, 0.513816700000000, 0.125006950000000 ] mass: 47.867000 - symbol: Ti # 30 coordinates: [ 0.249993490000000, 0.250006510000000, 0.750000000000000 ] mass: 47.867000 - symbol: Ti # 31 coordinates: [ 0.232105920000000, 0.986183300000000, 0.625006950000000 ] mass: 47.867000 - symbol: Ti # 32 coordinates: [ 0.749993490000000, 0.750006510000000, 0.750000000000000 ] mass: 47.867000 - symbol: Ti # 33 coordinates: [ 0.486183300000000, 0.732105920000000, 0.125006950000000 ] mass: 47.867000 - symbol: Ti # 34 coordinates: [ 0.250004940000000, 0.250004940000000, 0.000000000000000 ] mass: 47.867000 - symbol: Ti # 35 coordinates: [ 0.767905100000000, 0.013816280000000, 0.875005830000000 ] mass: 47.867000 - symbol: Ti # 36 coordinates: [ 0.013816280000000, 0.767905100000000, 0.124994170000000 ] mass: 47.867000 - symbol: Ti # 37 coordinates: [ 0.732094900000000, 0.486183720000000, 0.375005830000000 ] mass: 47.867000 - symbol: Ti # 38 coordinates: [ 0.232094900000000, 0.986183720000000, 0.124994170000000 ] mass: 47.867000 - symbol: Ti # 39 coordinates: [ 0.013816700000000, 0.767894080000000, 0.625006950000000 ] mass: 47.867000 - symbol: Ti # 40 coordinates: [ 0.767894080000000, 0.013816700000000, 0.374993050000000 ] mass: 47.867000 - symbol: O # 41 coordinates: [ 0.852834070000000, 0.619737730000000, 0.874999160000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.631469560000000, 0.631481880000000, 0.250006330000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.143608830000000, 0.643602990000000, 0.737496490000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.147160890000000, 0.380261210000000, 0.624999220000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.119737730000000, 0.352834070000000, 0.374999160000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.368520750000000, 0.368520750000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.352839110000000, 0.119738790000000, 0.124999220000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.852839110000000, 0.619738790000000, 0.375000780000000 ] mass: 15.999400 - 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[ 0.000000000000000, 0.000000000000000, 0.087712073694477 ] # c*unit_cell: lattice: - [ 16.442735129999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.205697030000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.400938979999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.619844000000000, 0.875080260000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.119848330000000, 0.125062780000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.380151670000000, 0.625062780000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.880156000000000, 0.375080260000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.380156000000000, 0.124919740000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.000000000000000, 0.119844000000000, 0.624919740000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.880151670000000, 0.874937220000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.000000000000000, 0.619848330000000, 0.374937220000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.500000000000000, 0.119844000000000, 0.875080260000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.619848330000000, 0.125062780000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 11 coordinates: [ 0.500000000000000, 0.880151670000000, 0.625062780000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.380156000000000, 0.375080260000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 13 coordinates: [ 0.500000000000000, 0.880156000000000, 0.124919740000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 14 coordinates: [ 0.500000000000000, 0.619844000000000, 0.624919740000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 15 coordinates: [ 0.500000000000000, 0.380151670000000, 0.874937220000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 16 coordinates: [ 0.500000000000000, 0.119848330000000, 0.374937220000000 ] mass: 22.989769 reduced_to: 8 - symbol: Li # 17 coordinates: [ 0.183222150000000, 0.249995810000000, 0.124999320000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.816777850000000, 0.749995810000000, 0.375000680000000 ] mass: 6.941000 reduced_to: 18 - symbol: Li # 19 coordinates: [ 0.183222150000000, 0.250004190000000, 0.624999320000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.816777850000000, 0.250004190000000, 0.624999320000000 ] mass: 6.941000 reduced_to: 20 - symbol: Li # 21 coordinates: [ 0.816777850000000, 0.750004190000000, 0.875000680000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.183222150000000, 0.750004190000000, 0.875000680000000 ] mass: 6.941000 reduced_to: 22 - symbol: Li # 23 coordinates: [ 0.183222150000000, 0.749995810000000, 0.375000680000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.816777850000000, 0.249995810000000, 0.124999320000000 ] mass: 6.941000 reduced_to: 24 - symbol: Li # 25 coordinates: [ 0.683222150000000, 0.749995810000000, 0.124999320000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 26 coordinates: [ 0.316777850000000, 0.249995810000000, 0.375000680000000 ] mass: 6.941000 reduced_to: 18 - symbol: Li # 27 coordinates: [ 0.683222150000000, 0.750004190000000, 0.624999320000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 28 coordinates: [ 0.316777850000000, 0.750004190000000, 0.624999320000000 ] mass: 6.941000 reduced_to: 20 - symbol: Li # 29 coordinates: [ 0.316777850000000, 0.250004190000000, 0.875000680000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 30 coordinates: [ 0.683222150000000, 0.250004190000000, 0.875000680000000 ] mass: 6.941000 reduced_to: 22 - symbol: Li # 31 coordinates: [ 0.683222150000000, 0.249995810000000, 0.375000680000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 32 coordinates: [ 0.316777850000000, 0.749995810000000, 0.124999320000000 ] mass: 6.941000 reduced_to: 24 - symbol: Ti # 33 coordinates: [ 0.249995060000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 33 - symbol: Ti # 34 coordinates: [ 0.109144610000000, 0.122961310000000, 0.374993050000000 ] mass: 47.867000 reduced_to: 34 - symbol: Ti # 35 coordinates: [ 0.890855390000000, 0.377038690000000, 0.874993050000000 ] mass: 47.867000 reduced_to: 35 - symbol: Ti # 36 coordinates: [ 0.890860690000000, 0.622955590000000, 0.624994170000000 ] mass: 47.867000 reduced_to: 36 - symbol: Ti # 37 coordinates: [ 0.109139310000000, 0.622955590000000, 0.624994170000000 ] mass: 47.867000 reduced_to: 37 - symbol: Ti # 38 coordinates: [ 0.250004940000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 38 - symbol: Ti # 39 coordinates: [ 0.109139310000000, 0.122955590000000, 0.875005830000000 ] mass: 47.867000 reduced_to: 39 - symbol: Ti # 40 coordinates: [ 0.749995060000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 40 - symbol: Ti # 41 coordinates: [ 0.890860690000000, 0.377044410000000, 0.375005830000000 ] mass: 47.867000 reduced_to: 41 - symbol: Ti # 42 coordinates: [ 0.109144610000000, 0.377038690000000, 0.874993050000000 ] mass: 47.867000 reduced_to: 42 - symbol: Ti # 43 coordinates: [ 0.250000000000000, 0.499993490000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 43 - symbol: Ti # 44 coordinates: [ 0.750000000000000, 0.499993490000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 44 - symbol: Ti # 45 coordinates: [ 0.890855390000000, 0.622961310000000, 0.125006950000000 ] mass: 47.867000 reduced_to: 45 - symbol: Ti # 46 coordinates: [ 0.750000000000000, 0.500006510000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 46 - symbol: Ti # 47 coordinates: [ 0.109144610000000, 0.877038690000000, 0.625006950000000 ] mass: 47.867000 reduced_to: 47 - symbol: Ti # 48 coordinates: [ 0.250000000000000, 0.500006510000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 48 - symbol: Ti # 49 coordinates: [ 0.109144610000000, 0.622961310000000, 0.125006950000000 ] mass: 47.867000 reduced_to: 49 - symbol: Ti # 50 coordinates: [ 0.750004940000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 50 - symbol: Ti # 51 coordinates: [ 0.890860690000000, 0.122955590000000, 0.875005830000000 ] mass: 47.867000 reduced_to: 51 - symbol: Ti # 52 coordinates: [ 0.890860690000000, 0.877044410000000, 0.124994170000000 ] mass: 47.867000 reduced_to: 52 - symbol: Ti # 53 coordinates: [ 0.109139310000000, 0.377044410000000, 0.375005830000000 ] mass: 47.867000 reduced_to: 53 - symbol: Ti # 54 coordinates: [ 0.109139310000000, 0.877044410000000, 0.124994170000000 ] mass: 47.867000 reduced_to: 54 - symbol: Ti # 55 coordinates: [ 0.890855390000000, 0.877038690000000, 0.625006950000000 ] mass: 47.867000 reduced_to: 55 - symbol: Ti # 56 coordinates: [ 0.890855390000000, 0.122961310000000, 0.374993050000000 ] mass: 47.867000 reduced_to: 56 - symbol: Ti # 57 coordinates: [ 0.749995060000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 33 - symbol: Ti # 58 coordinates: [ 0.609144610000000, 0.622961310000000, 0.374993050000000 ] mass: 47.867000 reduced_to: 34 - symbol: Ti # 59 coordinates: [ 0.390855390000000, 0.877038690000000, 0.874993050000000 ] mass: 47.867000 reduced_to: 35 - symbol: Ti # 60 coordinates: [ 0.390860690000000, 0.122955590000000, 0.624994170000000 ] mass: 47.867000 reduced_to: 36 - symbol: Ti # 61 coordinates: [ 0.609139310000000, 0.122955590000000, 0.624994170000000 ] mass: 47.867000 reduced_to: 37 - symbol: Ti # 62 coordinates: [ 0.750004940000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 38 - symbol: Ti # 63 coordinates: [ 0.609139310000000, 0.622955590000000, 0.875005830000000 ] mass: 47.867000 reduced_to: 39 - symbol: Ti # 64 coordinates: [ 0.249995060000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 40 - symbol: Ti # 65 coordinates: [ 0.390860690000000, 0.877044410000000, 0.375005830000000 ] mass: 47.867000 reduced_to: 41 - symbol: Ti # 66 coordinates: [ 0.609144610000000, 0.877038690000000, 0.874993050000000 ] mass: 47.867000 reduced_to: 42 - symbol: Ti # 67 coordinates: [ 0.750000000000000, 0.999993490000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 43 - symbol: Ti # 68 coordinates: [ 0.250000000000000, 0.999993490000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 44 - symbol: Ti # 69 coordinates: [ 0.390855390000000, 0.122961310000000, 0.125006950000000 ] mass: 47.867000 reduced_to: 45 - 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