# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/399fcdd5-1ae3-4664-874a-4a245600450e/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 Li6I3N / Cm (8) / materials id 675488](https://mdr.nims.go.jp/datasets/d281f332-b069-4aba-b8b4-d3c08d45aa0c) ## 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: "Cm" number: 8 Hall_symbol: "C -2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.641433175000000, -4.763679900000000, -0.006479150000000 ] # a - [ 4.641433175000000, 4.763679900000000, -0.006479150000000 ] # b - [ -4.635073390000000, 0.000000000000000, 4.648000270000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.278587710000000, 0.278587710000000, 0.412070120000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.810761320000000, 0.213794220000000, 0.024550810000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.133485880000000, 0.133485880000000, 0.879436940000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.891084140000000, 0.891084140000000, 0.169658730000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.745964960000000, 0.745964960000000, 0.637044600000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.213794220000000, 0.810761320000000, 0.024550810000000 ] mass: 6.941000 - symbol: I # 7 coordinates: [ 0.762284270000000, 0.262273310000000, 0.524579010000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.512281530000000, 0.512281530000000, 0.024576220000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.262273310000000, 0.762284270000000, 0.524579010000000 ] mass: 126.904470 - symbol: N # 10 coordinates: [ 0.012282690000000, 0.012282690000000, 0.024553740000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.107875515793124, -0.104960872790802, 0.107575495619589 ] # a* - [ 0.107875515793124, 0.104960872790802, 0.107575495619589 ] # b* - [ 0.000300749400839, 0.000000000000000, 0.215446199951466 ] # c*unit_cell: lattice: - [ 9.282866350000001, 0.000000000000000, -0.012958300000000 ] # a - [ 0.000000000000000, 9.527359799999999, 0.000000000000000 ] # b - [ -4.635073390000000, 0.000000000000000, 4.648000270000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.278587710000000, 0.000000000000000, 0.412070120000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.512277770000000, 0.701516450000000, 0.024550810000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.133485880000000, 0.000000000000000, 0.879436940000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.891084140000000, 0.000000000000000, 0.169658730000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.745964960000000, 0.000000000000000, 0.637044600000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.512277770000000, 0.298483550000000, 0.024550810000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.778587710000000, 0.500000000000000, 0.412070120000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.012277770000000, 0.201516450000000, 0.024550810000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 9 coordinates: [ 0.633485880000000, 0.500000000000000, 0.879436940000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 10 coordinates: [ 0.391084140000000, 0.500000000000000, 0.169658730000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 11 coordinates: [ 0.245964960000000, 0.500000000000000, 0.637044600000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 12 coordinates: [ 0.012277770000000, 0.798483550000000, 0.024550810000000 ] mass: 6.941000 reduced_to: 6 - symbol: I # 13 coordinates: [ 0.512278790000000, 0.749994520000000, 0.524579010000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.512281530000000, 0.000000000000000, 0.024576220000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.512278790000000, 0.250005480000000, 0.524579010000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.012278790000000, 0.249994520000000, 0.524579010000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 17 coordinates: [ 0.012281530000000, 0.500000000000000, 0.024576220000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 18 coordinates: [ 0.012278790000000, 0.750005480000000, 0.524579010000000 ] mass: 126.904470 reduced_to: 15 - symbol: N # 19 coordinates: [ 0.012282690000000, 0.000000000000000, 0.024553740000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 20 coordinates: [ 0.512282690000000, 0.500000000000000, 0.024553740000000 ] mass: 14.006700 reduced_to: 19supercell: lattice: - [ 18.565732700000002, 0.000000000000000, -0.025916600000000 ] # a - [ 0.000000000000000, 9.527359799999999, 0.000000000000000 ] # b - [ -9.270146779999999, 0.000000000000000, 9.296000540000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.139293855000000, 0.000000000000000, 0.206035060000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.639293855000000, 0.000000000000000, 0.206035060000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.139293855000000, 0.000000000000000, 0.706035060000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.639293855000000, 0.000000000000000, 0.706035060000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.256138885000000, 0.701516450000000, 0.012275405000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.756138885000000, 0.701516450000000, 0.012275405000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.256138885000000, 0.701516450000000, 0.512275405000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.756138885000000, 0.701516450000000, 0.512275405000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.066742940000000, 0.000000000000000, 0.439718470000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.566742940000000, 0.000000000000000, 0.439718470000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.066742940000000, 0.000000000000000, 0.939718470000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.566742940000000, 0.000000000000000, 0.939718470000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.445542070000000, 0.000000000000000, 0.084829365000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.945542070000000, 0.000000000000000, 0.084829365000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.445542070000000, 0.000000000000000, 0.584829365000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.945542070000000, 0.000000000000000, 0.584829365000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.372982480000000, 0.000000000000000, 0.318522300000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.872982480000000, 0.000000000000000, 0.318522300000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.372982480000000, 0.000000000000000, 0.818522300000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.872982480000000, 0.000000000000000, 0.818522300000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.256138885000000, 0.298483550000000, 0.012275405000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.756138885000000, 0.298483550000000, 0.012275405000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.256138885000000, 0.298483550000000, 0.512275405000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 24 coordinates: [ 0.756138885000000, 0.298483550000000, 0.512275405000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 25 coordinates: [ 0.389293855000000, 0.500000000000000, 0.206035060000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 26 coordinates: [ 0.889293855000000, 0.500000000000000, 0.206035060000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 27 coordinates: [ 0.389293855000000, 0.500000000000000, 0.706035060000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 28 coordinates: [ 0.889293855000000, 0.500000000000000, 0.706035060000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 29 coordinates: [ 0.006138885000000, 0.201516450000000, 0.012275405000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 30 coordinates: [ 0.506138885000000, 0.201516450000000, 0.012275405000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 31 coordinates: [ 0.006138885000000, 0.201516450000000, 0.512275405000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 32 coordinates: [ 0.506138885000000, 0.201516450000000, 0.512275405000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 33 coordinates: [ 0.316742940000000, 0.500000000000000, 0.439718470000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 34 coordinates: [ 0.816742940000000, 0.500000000000000, 0.439718470000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 35 coordinates: [ 0.316742940000000, 0.500000000000000, 0.939718470000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 36 coordinates: [ 0.816742940000000, 0.500000000000000, 0.939718470000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 37 coordinates: [ 0.195542070000000, 0.500000000000000, 0.084829365000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 38 coordinates: [ 0.695542070000000, 0.500000000000000, 0.084829365000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 39 coordinates: [ 0.195542070000000, 0.500000000000000, 0.584829365000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 40 coordinates: [ 0.695542070000000, 0.500000000000000, 0.584829365000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 41 coordinates: [ 0.122982480000000, 0.500000000000000, 0.318522300000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 42 coordinates: [ 0.622982480000000, 0.500000000000000, 0.318522300000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 43 coordinates: [ 0.122982480000000, 0.500000000000000, 0.818522300000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 44 coordinates: [ 0.622982480000000, 0.500000000000000, 0.818522300000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 45 coordinates: [ 0.006138885000000, 0.798483550000000, 0.012275405000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 46 coordinates: [ 0.506138885000000, 0.798483550000000, 0.012275405000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 47 coordinates: [ 0.006138885000000, 0.798483550000000, 0.512275405000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 48 coordinates: [ 0.506138885000000, 0.798483550000000, 0.512275405000000 ] mass: 6.941000 reduced_to: 21 - symbol: I # 49 coordinates: [ 0.256139395000000, 0.749994520000000, 0.262289505000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.756139395000000, 0.749994520000000, 0.262289505000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.256139395000000, 0.749994520000000, 0.762289505000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.756139395000000, 0.749994520000000, 0.762289505000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.256140765000000, 0.000000000000000, 0.012288110000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.756140765000000, 0.000000000000000, 0.012288110000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 55 coordinates: [ 0.256140765000000, 0.000000000000000, 0.512288110000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 56 coordinates: [ 0.756140765000000, 0.000000000000000, 0.512288110000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 57 coordinates: [ 0.256139395000000, 0.250005480000000, 0.262289505000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.756139395000000, 0.250005480000000, 0.262289505000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.256139395000000, 0.250005480000000, 0.762289505000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 60 coordinates: [ 0.756139395000000, 0.250005480000000, 0.762289505000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 61 coordinates: [ 0.006139395000000, 0.249994520000000, 0.262289505000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 62 coordinates: [ 0.506139395000000, 0.249994520000000, 0.262289505000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 63 coordinates: [ 0.006139395000000, 0.249994520000000, 0.762289505000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 64 coordinates: [ 0.506139395000000, 0.249994520000000, 0.762289505000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 65 coordinates: [ 0.006140765000000, 0.500000000000000, 0.012288110000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 66 coordinates: [ 0.506140765000000, 0.500000000000000, 0.012288110000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 67 coordinates: [ 0.006140765000000, 0.500000000000000, 0.512288110000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 68 coordinates: [ 0.506140765000000, 0.500000000000000, 0.512288110000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 69 coordinates: [ 0.006139395000000, 0.750005480000000, 0.262289505000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 70 coordinates: [ 0.506139395000000, 0.750005480000000, 0.262289505000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 71 coordinates: [ 0.006139395000000, 0.750005480000000, 0.762289505000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 72 coordinates: [ 0.506139395000000, 0.750005480000000, 0.762289505000000 ] mass: 126.904470 reduced_to: 57 - symbol: N # 73 coordinates: [ 0.006141345000000, 0.000000000000000, 0.012276870000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 74 coordinates: [ 0.506141345000000, 0.000000000000000, 0.012276870000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 75 coordinates: [ 0.006141345000000, 0.000000000000000, 0.512276870000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 76 coordinates: [ 0.506141345000000, 0.000000000000000, 0.512276870000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 77 coordinates: [ 0.256141345000000, 0.500000000000000, 0.012276870000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 78 coordinates: [ 0.756141345000000, 0.500000000000000, 0.012276870000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 79 coordinates: [ 0.256141345000000, 0.500000000000000, 0.512276870000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 80 coordinates: [ 0.756141345000000, 0.500000000000000, 0.512276870000000 ] mass: 14.006700 reduced_to: 73born_effective_charge:- # 1 (Li) - 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