# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1e2ddc05-802c-43d9-8342-13de0444c332/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 Sn2IF3 / Cmcm (63) / materials id 555077](https://mdr.nims.go.jp/datasets/fd9a4e9a-394a-4a10-a261-8a6afaf7f97e) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 2.133616510000000, -6.794685450000000, 0.000000000000000 ] # a - [ 2.133616510000000, 6.794685450000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.040546010000000 ] # c points: - symbol: Sn # 1 coordinates: [ 0.635956960000000, 0.364043040000000, 0.961541910000000 ] mass: 118.710000 - symbol: Sn # 2 coordinates: [ 0.364043040000000, 0.635956960000000, 0.461541910000000 ] mass: 118.710000 - symbol: Sn # 3 coordinates: [ 0.635956960000000, 0.364043040000000, 0.538458090000000 ] mass: 118.710000 - symbol: Sn # 4 coordinates: [ 0.364043040000000, 0.635956960000000, 0.038458090000000 ] mass: 118.710000 - symbol: I # 5 coordinates: [ 0.010872060000000, 0.989127940000000, 0.250000000000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.989127940000000, 0.010872060000000, 0.750000000000000 ] mass: 126.904470 - symbol: F # 7 coordinates: [ 0.792181930000000, 0.207818070000000, 0.457575290000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.792181930000000, 0.207818070000000, 0.042424710000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.292765270000000, 0.707234730000000, 0.250000000000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.707234730000000, 0.292765270000000, 0.750000000000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.207818070000000, 0.792181930000000, 0.542424710000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.207818070000000, 0.792181930000000, 0.957575290000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.234343893411286, -0.073586923733166, 0.000000000000000 ] # a* - [ 0.234343893411286, 0.073586923733166, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.110612788087564 ] # c*unit_cell: lattice: - [ 4.267233020000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.589370900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.040546010000000 ] # c points: - symbol: Sn # 1 coordinates: [ 0.500000000000000, 0.864043040000000, 0.961541910000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 2 coordinates: [ 0.000000000000000, 0.635956960000000, 0.461541910000000 ] mass: 118.710000 reduced_to: 2 - symbol: Sn # 3 coordinates: [ 0.500000000000000, 0.864043040000000, 0.538458090000000 ] mass: 118.710000 reduced_to: 3 - symbol: Sn # 4 coordinates: [ 0.000000000000000, 0.635956960000000, 0.038458090000000 ] mass: 118.710000 reduced_to: 4 - symbol: Sn # 5 coordinates: [ 0.000000000000000, 0.364043040000000, 0.961541910000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 6 coordinates: [ 0.500000000000000, 0.135956960000000, 0.461541910000000 ] mass: 118.710000 reduced_to: 2 - symbol: Sn # 7 coordinates: [ 0.000000000000000, 0.364043040000000, 0.538458090000000 ] mass: 118.710000 reduced_to: 3 - symbol: Sn # 8 coordinates: [ 0.500000000000000, 0.135956960000000, 0.038458090000000 ] mass: 118.710000 reduced_to: 4 - symbol: I # 9 coordinates: [ 0.000000000000000, 0.989127940000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.500000000000000, 0.510872060000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.500000000000000, 0.489127940000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 12 coordinates: [ 0.000000000000000, 0.010872060000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 10 - symbol: F # 13 coordinates: [ 0.500000000000000, 0.707818070000000, 0.457575290000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.500000000000000, 0.707818070000000, 0.042424710000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.000000000000000, 0.707234730000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.500000000000000, 0.792765270000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.000000000000000, 0.792181930000000, 0.542424710000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.000000000000000, 0.792181930000000, 0.957575290000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.000000000000000, 0.207818070000000, 0.457575290000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 20 coordinates: [ 0.000000000000000, 0.207818070000000, 0.042424710000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 21 coordinates: [ 0.500000000000000, 0.207234730000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 22 coordinates: [ 0.000000000000000, 0.292765270000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 23 coordinates: [ 0.500000000000000, 0.292181930000000, 0.542424710000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 24 coordinates: [ 0.500000000000000, 0.292181930000000, 0.957575290000000 ] mass: 18.998403 reduced_to: 18supercell: lattice: - [ 12.801699060000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.589370900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.081092020000000 ] # c points: - symbol: Sn # 1 coordinates: [ 0.166666666666667, 0.864043040000000, 0.480770955000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 2 coordinates: [ 0.500000000000000, 0.864043040000000, 0.480770955000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 3 coordinates: [ 0.833333333333333, 0.864043040000000, 0.480770955000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 4 coordinates: [ 0.166666666666667, 0.864043040000000, 0.980770955000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 5 coordinates: [ 0.500000000000000, 0.864043040000000, 0.980770955000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 6 coordinates: [ 0.833333333333333, 0.864043040000000, 0.980770955000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 7 coordinates: [ 0.000000000000000, 0.635956960000000, 0.230770955000000 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 8 coordinates: [ 0.333333333333333, 0.635956960000000, 0.230770955000000 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 9 coordinates: [ 0.666666666666667, 0.635956960000000, 0.230770955000000 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 10 coordinates: [ 0.000000000000000, 0.635956960000000, 0.730770955000000 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 11 coordinates: [ 0.333333333333333, 0.635956960000000, 0.730770955000000 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 12 coordinates: [ 0.666666666666667, 0.635956960000000, 0.730770955000000 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 13 coordinates: [ 0.166666666666667, 0.864043040000000, 0.269229045000000 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 14 coordinates: [ 0.500000000000000, 0.864043040000000, 0.269229045000000 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 15 coordinates: [ 0.833333333333333, 0.864043040000000, 0.269229045000000 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 16 coordinates: [ 0.166666666666667, 0.864043040000000, 0.769229045000000 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 17 coordinates: [ 0.500000000000000, 0.864043040000000, 0.769229045000000 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 18 coordinates: [ 0.833333333333333, 0.864043040000000, 0.769229045000000 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 19 coordinates: [ 0.000000000000000, 0.635956960000000, 0.019229045000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 20 coordinates: [ 0.333333333333333, 0.635956960000000, 0.019229045000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 21 coordinates: [ 0.666666666666667, 0.635956960000000, 0.019229045000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 22 coordinates: [ 0.000000000000000, 0.635956960000000, 0.519229045000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 23 coordinates: [ 0.333333333333333, 0.635956960000000, 0.519229045000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 24 coordinates: [ 0.666666666666667, 0.635956960000000, 0.519229045000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 25 coordinates: [ 0.000000000000000, 0.364043040000000, 0.480770955000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 26 coordinates: [ 0.333333333333333, 0.364043040000000, 0.480770955000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 27 coordinates: [ 0.666666666666667, 0.364043040000000, 0.480770955000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 28 coordinates: [ 0.000000000000000, 0.364043040000000, 0.980770955000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 29 coordinates: [ 0.333333333333333, 0.364043040000000, 0.980770955000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 30 coordinates: [ 0.666666666666667, 0.364043040000000, 0.980770955000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 31 coordinates: [ 0.166666666666667, 0.135956960000000, 0.230770955000000 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 32 coordinates: [ 0.500000000000000, 0.135956960000000, 0.230770955000000 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 33 coordinates: [ 0.833333333333333, 0.135956960000000, 0.230770955000000 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 34 coordinates: [ 0.166666666666667, 0.135956960000000, 0.730770955000000 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 35 coordinates: [ 0.500000000000000, 0.135956960000000, 0.730770955000000 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 36 coordinates: [ 0.833333333333333, 0.135956960000000, 0.730770955000000 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 37 coordinates: [ 0.000000000000000, 0.364043040000000, 0.269229045000000 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 38 coordinates: [ 0.333333333333333, 0.364043040000000, 0.269229045000000 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 39 coordinates: [ 0.666666666666667, 0.364043040000000, 0.269229045000000 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 40 coordinates: [ 0.000000000000000, 0.364043040000000, 0.769229045000000 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 41 coordinates: [ 0.333333333333333, 0.364043040000000, 0.769229045000000 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 42 coordinates: [ 0.666666666666667, 0.364043040000000, 0.769229045000000 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 43 coordinates: [ 0.166666666666667, 0.135956960000000, 0.019229045000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 44 coordinates: [ 0.500000000000000, 0.135956960000000, 0.019229045000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 45 coordinates: [ 0.833333333333333, 0.135956960000000, 0.019229045000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 46 coordinates: [ 0.166666666666667, 0.135956960000000, 0.519229045000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 47 coordinates: [ 0.500000000000000, 0.135956960000000, 0.519229045000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 48 coordinates: [ 0.833333333333333, 0.135956960000000, 0.519229045000000 ] mass: 118.710000 reduced_to: 19 - symbol: I # 49 coordinates: [ 0.000000000000000, 0.989127940000000, 0.125000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.333333333333333, 0.989127940000000, 0.125000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.666666666666667, 0.989127940000000, 0.125000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.000000000000000, 0.989127940000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.333333333333333, 0.989127940000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 54 coordinates: [ 0.666666666666667, 0.989127940000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 55 coordinates: [ 0.166666666666667, 0.510872060000000, 0.375000000000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 56 coordinates: [ 0.500000000000000, 0.510872060000000, 0.375000000000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 57 coordinates: [ 0.833333333333333, 0.510872060000000, 0.375000000000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 58 coordinates: [ 0.166666666666667, 0.510872060000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 59 coordinates: [ 0.500000000000000, 0.510872060000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 60 coordinates: [ 0.833333333333333, 0.510872060000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 61 coordinates: [ 0.166666666666667, 0.489127940000000, 0.125000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 62 coordinates: [ 0.500000000000000, 0.489127940000000, 0.125000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 63 coordinates: [ 0.833333333333333, 0.489127940000000, 0.125000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 64 coordinates: [ 0.166666666666667, 0.489127940000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 65 coordinates: [ 0.500000000000000, 0.489127940000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 49 - 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