# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/14e298d6-5e59-44bc-89f3-774314fcd8c1/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 Li4NCl / R-3m (166) / materials id 29149](https://mdr.nims.go.jp/datasets/b0a2d2f5-f155-4f93-b7dd-d7010fbe1232) ## 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: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.804313520000002, 1.041720896666666, 6.530386319999994 ] # a - [ -1.804313519999998, 1.041720896666666, 6.530386319999994 ] # b - [ 0.000000000000002, -2.083441793333334, 6.530386319999994 ] # c points: - symbol: Li # 1 coordinates: [ 0.097198400000000, 0.097198400000000, 0.097198400000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.902801600000000, 0.902801590000001, 0.902801600000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.345547430000000, 0.345547440000000, 0.345547430000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.654452560000000, 0.654452570000001, 0.654452560000000 ] mass: 6.941000 - symbol: N # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 - symbol: Cl # 6 coordinates: [ 0.500000000000000, 0.500000010000001, 0.500000000000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.277113702501104, 0.159991670705630, 0.051043432501453 ] # a* - [ -0.277113702501104, 0.159991670705630, 0.051043432501453 ] # b* - [ -0.000000000000000, -0.319983341411260, 0.051043432501453 ] # c*unit_cell: lattice: - [ 3.608627040000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.804313520000000, 3.125162690000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.591158960000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.097198400000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.236134930000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.012214100000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.321119230000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.430531740000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.569468260000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.345547440000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.654452560000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.763865070000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.902801600000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.678880770000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.987785900000000 ] mass: 6.941000 reduced_to: 4 - symbol: N # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 14.006700 reduced_to: 13 - symbol: Cl # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 35.453000 reduced_to: 16supercell: lattice: - [ 7.217254080000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.608627040000000, 6.250325380000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.591158960000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.097198400000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.097198400000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.097198400000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.097198400000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.236134930000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.236134930000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.236134930000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.236134930000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.012214100000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.012214100000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.012214100000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.012214100000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.321119230000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.321119230000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.321119230000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.666666665000000, 0.833333335000000, 0.321119230000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.333333335000000, 0.166666665000000, 0.430531740000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.833333335000000, 0.166666665000000, 0.430531740000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.333333335000000, 0.666666665000000, 0.430531740000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 20 coordinates: [ 0.833333335000000, 0.666666665000000, 0.430531740000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 21 coordinates: [ 0.166666665000000, 0.333333335000000, 0.569468260000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 22 coordinates: [ 0.666666665000000, 0.333333335000000, 0.569468260000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 23 coordinates: [ 0.166666665000000, 0.833333335000000, 0.569468260000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 24 coordinates: [ 0.666666665000000, 0.833333335000000, 0.569468260000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.345547440000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.345547440000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.345547440000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.345547440000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.654452560000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.654452560000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.654452560000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.654452560000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 33 coordinates: [ 0.166666665000000, 0.333333335000000, 0.763865070000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 34 coordinates: [ 0.666666665000000, 0.333333335000000, 0.763865070000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 35 coordinates: [ 0.166666665000000, 0.833333335000000, 0.763865070000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 36 coordinates: [ 0.666666665000000, 0.833333335000000, 0.763865070000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.902801600000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.902801600000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.902801600000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.902801600000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 41 coordinates: [ 0.333333335000000, 0.166666665000000, 0.678880770000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 42 coordinates: [ 0.833333335000000, 0.166666665000000, 0.678880770000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 43 coordinates: [ 0.333333335000000, 0.666666665000000, 0.678880770000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 44 coordinates: [ 0.833333335000000, 0.666666665000000, 0.678880770000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 45 coordinates: [ 0.333333335000000, 0.166666665000000, 0.987785900000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 46 coordinates: [ 0.833333335000000, 0.166666665000000, 0.987785900000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 47 coordinates: [ 0.333333335000000, 0.666666665000000, 0.987785900000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 48 coordinates: [ 0.833333335000000, 0.666666665000000, 0.987785900000000 ] mass: 6.941000 reduced_to: 13 - symbol: N # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 53 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 54 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 55 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 56 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 57 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 58 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 59 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 60 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 14.006700 reduced_to: 49 - symbol: Cl # 61 coordinates: [ 0.166666665000000, 0.333333335000000, 0.166666670000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.666666665000000, 0.333333335000000, 0.166666670000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.166666665000000, 0.833333335000000, 0.166666670000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 64 coordinates: [ 0.666666665000000, 0.833333335000000, 0.166666670000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 69 coordinates: [ 0.333333335000000, 0.166666665000000, 0.833333330000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 70 coordinates: [ 0.833333335000000, 0.166666665000000, 0.833333330000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 71 coordinates: [ 0.333333335000000, 0.666666665000000, 0.833333330000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 72 coordinates: [ 0.833333335000000, 0.666666665000000, 0.833333330000000 ] mass: 35.453000 reduced_to: 61born_effective_charge:- # 1 (Li) - [ 1.003881360000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.003881360000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.122226490000000 ]- # 2 (Li) - [ 1.003881360000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.003881360000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.122226490000000 ]- # 3 (Li) - 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