# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1ed83f71-db40-484a-8df8-8c53bea8a446/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 Sr(Li2P)2 / R-3m (166) / materials id 570097](https://mdr.nims.go.jp/datasets/81bcc02b-8e58-4bdf-8748-d74570287c5d) ## 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: - [ 2.125951146666669, 1.227418463333332, 7.746640549999992 ] # a - [ -2.125951143333331, 1.227418463333332, 7.746640549999992 ] # b - [ -0.000000003333331, -2.454836926666668, 7.746640549999992 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Li # 2 coordinates: [ 0.430491610000000, 0.430491620000000, 0.430491610000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.137672030000000, 0.137672030000000, 0.137672030000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.569508380000000, 0.569508390000001, 0.569508380000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.862327970000000, 0.862327960000000, 0.862327970000000 ] mass: 6.941000 - symbol: P # 6 coordinates: [ 0.753790070000000, 0.753790060000000, 0.753790070000000 ] mass: 30.973762 - symbol: P # 7 coordinates: [ 0.246209930000000, 0.246209930000001, 0.246209930000000 ] mass: 30.973762 reciprocal_lattice: # without 2pi - [ 0.235188847672226, 0.135786344472988, 0.043029404963592 ] # a* - [ -0.235188847672226, 0.135786345111696, 0.043029404963592 ] # b* - [ -0.000000000000000, -0.271572689584684, 0.043029404963592 ] # c*unit_cell: lattice: - [ 4.251902290000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.125951140000000, 3.682255390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.239921649999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 87.620000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.097158280000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.137672030000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.236175050000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.195661300000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.430491610000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.471005360000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.569508390000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.528994640000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.763824950000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.804338700000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.902841720000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.862327970000000 ] mass: 6.941000 reduced_to: 7 - symbol: P # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.087123400000000 ] mass: 30.973762 reduced_to: 16 - symbol: P # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.246209930000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.420456740000000 ] mass: 30.973762 reduced_to: 16 - symbol: P # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.579543260000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.753790070000000 ] mass: 30.973762 reduced_to: 16 - symbol: P # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.912876600000000 ] mass: 30.973762 reduced_to: 17supercell: lattice: - [ 8.503804580000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.251902280000000, 7.364510780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.239921649999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 87.620000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.097158280000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.097158280000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.097158280000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.666666665000000, 0.833333335000000, 0.097158280000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.137672030000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.137672030000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.137672030000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.137672030000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.166666665000000, 0.333333335000000, 0.236175050000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.666666665000000, 0.333333335000000, 0.236175050000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.166666665000000, 0.833333335000000, 0.236175050000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 24 coordinates: [ 0.666666665000000, 0.833333335000000, 0.236175050000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 25 coordinates: [ 0.333333335000000, 0.166666665000000, 0.195661300000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.833333335000000, 0.166666665000000, 0.195661300000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.333333335000000, 0.666666665000000, 0.195661300000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.833333335000000, 0.666666665000000, 0.195661300000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.430491610000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.430491610000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.430491610000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.430491610000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 33 coordinates: [ 0.333333335000000, 0.166666665000000, 0.471005360000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 34 coordinates: [ 0.833333335000000, 0.166666665000000, 0.471005360000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 35 coordinates: [ 0.333333335000000, 0.666666665000000, 0.471005360000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 36 coordinates: [ 0.833333335000000, 0.666666665000000, 0.471005360000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.569508390000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.569508390000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.569508390000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.569508390000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 41 coordinates: [ 0.166666665000000, 0.333333335000000, 0.528994640000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 42 coordinates: [ 0.666666665000000, 0.333333335000000, 0.528994640000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 43 coordinates: [ 0.166666665000000, 0.833333335000000, 0.528994640000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 44 coordinates: [ 0.666666665000000, 0.833333335000000, 0.528994640000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 45 coordinates: [ 0.333333335000000, 0.166666665000000, 0.763824950000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 46 coordinates: [ 0.833333335000000, 0.166666665000000, 0.763824950000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 47 coordinates: [ 0.333333335000000, 0.666666665000000, 0.763824950000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 48 coordinates: [ 0.833333335000000, 0.666666665000000, 0.763824950000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 49 coordinates: [ 0.166666665000000, 0.333333335000000, 0.804338700000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 50 coordinates: [ 0.666666665000000, 0.333333335000000, 0.804338700000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 51 coordinates: [ 0.166666665000000, 0.833333335000000, 0.804338700000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 52 coordinates: [ 0.666666665000000, 0.833333335000000, 0.804338700000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 53 coordinates: [ 0.333333335000000, 0.166666665000000, 0.902841720000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 54 coordinates: [ 0.833333335000000, 0.166666665000000, 0.902841720000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 55 coordinates: [ 0.333333335000000, 0.666666665000000, 0.902841720000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 56 coordinates: [ 0.833333335000000, 0.666666665000000, 0.902841720000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.862327970000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.862327970000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.862327970000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.862327970000000 ] mass: 6.941000 reduced_to: 25 - symbol: P # 61 coordinates: [ 0.333333335000000, 0.166666665000000, 0.087123400000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 62 coordinates: [ 0.833333335000000, 0.166666665000000, 0.087123400000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 63 coordinates: [ 0.333333335000000, 0.666666665000000, 0.087123400000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 64 coordinates: [ 0.833333335000000, 0.666666665000000, 0.087123400000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.246209930000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.246209930000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.246209930000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.246209930000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 69 coordinates: [ 0.166666665000000, 0.333333335000000, 0.420456740000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 70 coordinates: [ 0.666666665000000, 0.333333335000000, 0.420456740000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 71 coordinates: [ 0.166666665000000, 0.833333335000000, 0.420456740000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 72 coordinates: [ 0.666666665000000, 0.833333335000000, 0.420456740000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 73 coordinates: [ 0.333333335000000, 0.166666665000000, 0.579543260000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 74 coordinates: [ 0.833333335000000, 0.166666665000000, 0.579543260000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 75 coordinates: [ 0.333333335000000, 0.666666665000000, 0.579543260000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 76 coordinates: [ 0.833333335000000, 0.666666665000000, 0.579543260000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.753790070000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.753790070000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.753790070000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.753790070000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 81 coordinates: [ 0.166666665000000, 0.333333335000000, 0.912876600000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 82 coordinates: [ 0.666666665000000, 0.333333335000000, 0.912876600000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 83 coordinates: [ 0.166666665000000, 0.833333335000000, 0.912876600000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 84 coordinates: [ 0.666666665000000, 0.833333335000000, 0.912876600000000 ] mass: 30.973762 reduced_to: 65born_effective_charge:- # 1 (Sr) - [ 2.394144920000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.394144920000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.939991970000000 ]- # 2 (Li) - [ 0.998691500000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.998691500000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 0.709661880000000 ]- # 3 (Li) - [ 0.825599190000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 0.825599190000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 0.932978960000000 ]- # 4 (Li) - [ 0.998691500000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.998691500000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 0.709661880000000 ]- # 5 (Li) - [ 0.825599190000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 0.825599190000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 0.932978960000000 ]- # 6 (P) - [ -3.021363140000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -3.021363150000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -3.112636830000000 ]- # 7 (P) - [ -3.021363140000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -3.021363150000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -3.112636830000000 ]dielectric_constant: - [ 8.077332280000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 8.077332280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.799920430000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0387562500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0121185200000000, 0.0000000000000000, 0.0000000000000000 ] - 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