# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/720c6a89-62e9-44d0-a305-b930ad252c36/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 CsLi2I3 / P-4m2 (115) / materials id 569055](https://mdr.nims.go.jp/datasets/4edd9a6c-6c58-4b7f-ab15-9cf8d321cce0) ## 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: "P-4m2" number: 115 Hall_symbol: "P -4 -2"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.518368000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.518368000000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.694491810000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.144608210000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.855391790000000 ] mass: 6.941000 - symbol: I # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.295533830000000 ] mass: 126.904470 - symbol: I # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.704466170000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.221318847867195, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.221318847867195, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.093506079369282 ] # c*unit_cell: lattice: - [ 4.518368000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.518368000000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.694491810000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.144608210000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.855391790000000 ] mass: 6.941000 reduced_to: 3 - symbol: I # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.295533830000000 ] mass: 126.904470 reduced_to: 4 - symbol: I # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.704466170000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 6supercell: lattice: - [ 13.555104000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.555104000000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.388983620000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.166666666666667, 0.166666666666667, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.166666666666667, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.833333333333333, 0.166666666666667, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.166666666666667, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.833333333333333, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.166666666666667, 0.833333333333333, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.500000000000000, 0.833333333333333, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.833333333333333, 0.833333333333333, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.166666666666667, 0.166666666666667, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 11 coordinates: [ 0.500000000000000, 0.166666666666667, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 12 coordinates: [ 0.833333333333333, 0.166666666666667, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 13 coordinates: [ 0.166666666666667, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 15 coordinates: [ 0.833333333333333, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 16 coordinates: [ 0.166666666666667, 0.833333333333333, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 17 coordinates: [ 0.500000000000000, 0.833333333333333, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 18 coordinates: [ 0.833333333333333, 0.833333333333333, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.000000000000000, 0.166666666666667, 0.072304105000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.333333333333333, 0.166666666666667, 0.072304105000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.666666666666667, 0.166666666666667, 0.072304105000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.072304105000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 23 coordinates: [ 0.333333333333333, 0.500000000000000, 0.072304105000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 24 coordinates: [ 0.666666666666667, 0.500000000000000, 0.072304105000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 25 coordinates: [ 0.000000000000000, 0.833333333333333, 0.072304105000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 26 coordinates: [ 0.333333333333333, 0.833333333333333, 0.072304105000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 27 coordinates: [ 0.666666666666667, 0.833333333333333, 0.072304105000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 28 coordinates: [ 0.000000000000000, 0.166666666666667, 0.572304105000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 29 coordinates: [ 0.333333333333333, 0.166666666666667, 0.572304105000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 30 coordinates: [ 0.666666666666667, 0.166666666666667, 0.572304105000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.572304105000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 32 coordinates: [ 0.333333333333333, 0.500000000000000, 0.572304105000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 33 coordinates: [ 0.666666666666667, 0.500000000000000, 0.572304105000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 34 coordinates: [ 0.000000000000000, 0.833333333333333, 0.572304105000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 35 coordinates: [ 0.333333333333333, 0.833333333333333, 0.572304105000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 36 coordinates: [ 0.666666666666667, 0.833333333333333, 0.572304105000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 37 coordinates: [ 0.166666666666667, 0.000000000000000, 0.427695895000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.427695895000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.833333333333333, 0.000000000000000, 0.427695895000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 40 coordinates: [ 0.166666666666667, 0.333333333333333, 0.427695895000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 41 coordinates: [ 0.500000000000000, 0.333333333333333, 0.427695895000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 42 coordinates: [ 0.833333333333333, 0.333333333333333, 0.427695895000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 43 coordinates: [ 0.166666666666667, 0.666666666666667, 0.427695895000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 44 coordinates: [ 0.500000000000000, 0.666666666666667, 0.427695895000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 45 coordinates: [ 0.833333333333333, 0.666666666666667, 0.427695895000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 46 coordinates: [ 0.166666666666667, 0.000000000000000, 0.927695895000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 47 coordinates: [ 0.500000000000000, 0.000000000000000, 0.927695895000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 48 coordinates: [ 0.833333333333333, 0.000000000000000, 0.927695895000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 49 coordinates: [ 0.166666666666667, 0.333333333333333, 0.927695895000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 50 coordinates: [ 0.500000000000000, 0.333333333333333, 0.927695895000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 51 coordinates: [ 0.833333333333333, 0.333333333333333, 0.927695895000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 52 coordinates: [ 0.166666666666667, 0.666666666666667, 0.927695895000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 53 coordinates: [ 0.500000000000000, 0.666666666666667, 0.927695895000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 54 coordinates: [ 0.833333333333333, 0.666666666666667, 0.927695895000000 ] mass: 6.941000 reduced_to: 37 - symbol: I # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.147766915000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.147766915000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.147766915000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 58 coordinates: [ 0.000000000000000, 0.333333333333333, 0.147766915000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 59 coordinates: [ 0.333333333333333, 0.333333333333333, 0.147766915000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 60 coordinates: [ 0.666666666666667, 0.333333333333333, 0.147766915000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 61 coordinates: [ 0.000000000000000, 0.666666666666667, 0.147766915000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 62 coordinates: [ 0.333333333333333, 0.666666666666667, 0.147766915000000 ] mass: 126.904470 reduced_to: 55 - 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symbol: I # 99 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 100 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 101 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 102 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 103 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 105 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 106 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 107 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 108 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 126.904470 reduced_to: 91born_effective_charge:- # 1 (Cs) - [ 1.341200210000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.341200210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.328523020000000 ]- # 2 (Li) - [ 1.049827370000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.080410710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.032101020000000 ]- # 3 (Li) - [ 1.080410710000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.049827370000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.032101020000000 ]- # 4 (I) - [ -0.904009280000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.533392420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.170153130000000 ]- # 5 (I) - [ -1.533392420000000, 0.000000000000000, 0.000000000000000 ] - 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