# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a176abe3-80d1-4fca-8ffa-5a6268dd6f67/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 PbI2 / P3m1 (156) / materials id 567246](https://mdr.nims.go.jp/datasets/4324579a-5a84-400a-80a8-3e673e3c931e) ## 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: "P3m1" number: 156 Hall_symbol: "P 3 -2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.526422520000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.263211260000000, 3.919996900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 48.871383969999997 ] # c points: - symbol: Pb # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.180952290000000 ] mass: 207.200000 - symbol: Pb # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.466349240000000 ] mass: 207.200000 - symbol: Pb # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.895015230000000 ] mass: 207.200000 - symbol: Pb # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.751756310000000 ] mass: 207.200000 - symbol: Pb # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.609032540000000 ] mass: 207.200000 - symbol: Pb # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.323660280000000 ] mass: 207.200000 - symbol: Pb # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.038239420000000 ] mass: 207.200000 - symbol: I # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.933222900000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.428142380000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.076461450000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.789949430000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.142745140000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.361866070000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.856802840000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000043280000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.647236520000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.570825700000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.285454790000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.219155950000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.504551870000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.713536340000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.220925023146094, 0.127551121277672, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.255102242555345, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.020461871933356 ] # c*unit_cell: lattice: - [ 4.526422520000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.263211260000000, 3.919996900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 48.871383969999997 ] # c points: - symbol: Pb # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.180952290000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.466349240000000 ] mass: 207.200000 reduced_to: 2 - symbol: Pb # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.895015230000000 ] mass: 207.200000 reduced_to: 3 - symbol: Pb # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.751756310000000 ] mass: 207.200000 reduced_to: 4 - symbol: Pb # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.609032540000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.323660280000000 ] mass: 207.200000 reduced_to: 6 - symbol: Pb # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.038239420000000 ] mass: 207.200000 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.933222900000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.428142380000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.076461450000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.789949430000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.142745140000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.361866070000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.856802840000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000043280000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.647236520000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.570825700000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.285454790000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.219155950000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.504551870000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.713536340000000 ] mass: 126.904470 reduced_to: 21supercell: lattice: - [ 9.052845039999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.526422520000000, 7.839993800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 48.871383969999997 ] # c points: - symbol: Pb # 1 coordinates: [ 0.333333335000000, 0.166666665000000, 0.180952290000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.833333335000000, 0.166666665000000, 0.180952290000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 3 coordinates: [ 0.333333335000000, 0.666666665000000, 0.180952290000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 4 coordinates: [ 0.833333335000000, 0.666666665000000, 0.180952290000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.466349240000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.466349240000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.466349240000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.466349240000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.895015230000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.895015230000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.895015230000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.895015230000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.751756310000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.751756310000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.751756310000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.751756310000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 17 coordinates: [ 0.333333335000000, 0.166666665000000, 0.609032540000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.833333335000000, 0.166666665000000, 0.609032540000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 19 coordinates: [ 0.333333335000000, 0.666666665000000, 0.609032540000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 20 coordinates: [ 0.833333335000000, 0.666666665000000, 0.609032540000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 21 coordinates: [ 0.333333335000000, 0.166666665000000, 0.323660280000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 22 coordinates: [ 0.833333335000000, 0.166666665000000, 0.323660280000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 23 coordinates: [ 0.333333335000000, 0.666666665000000, 0.323660280000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 24 coordinates: [ 0.833333335000000, 0.666666665000000, 0.323660280000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 25 coordinates: [ 0.333333335000000, 0.166666665000000, 0.038239420000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.833333335000000, 0.166666665000000, 0.038239420000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 27 coordinates: [ 0.333333335000000, 0.666666665000000, 0.038239420000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 28 coordinates: [ 0.833333335000000, 0.666666665000000, 0.038239420000000 ] mass: 207.200000 reduced_to: 25 - symbol: I # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.933222900000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.933222900000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.933222900000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.933222900000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 33 coordinates: [ 0.166666665000000, 0.333333335000000, 0.428142380000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.666666665000000, 0.333333335000000, 0.428142380000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.166666665000000, 0.833333335000000, 0.428142380000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 36 coordinates: [ 0.666666665000000, 0.833333335000000, 0.428142380000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.076461450000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.076461450000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.076461450000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.076461450000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.789949430000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.789949430000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.789949430000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.789949430000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 45 coordinates: [ 0.166666665000000, 0.333333335000000, 0.142745140000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.666666665000000, 0.333333335000000, 0.142745140000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 47 coordinates: [ 0.166666665000000, 0.833333335000000, 0.142745140000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 48 coordinates: [ 0.666666665000000, 0.833333335000000, 0.142745140000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.361866070000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.361866070000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.361866070000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.361866070000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.333333335000000, 0.166666665000000, 0.856802840000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.833333335000000, 0.166666665000000, 0.856802840000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 55 coordinates: [ 0.333333335000000, 0.666666665000000, 0.856802840000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 56 coordinates: [ 0.833333335000000, 0.666666665000000, 0.856802840000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 57 coordinates: [ 0.166666665000000, 0.333333335000000, 0.000043280000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.666666665000000, 0.333333335000000, 0.000043280000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.166666665000000, 0.833333335000000, 0.000043280000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 60 coordinates: [ 0.666666665000000, 0.833333335000000, 0.000043280000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.647236520000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.647236520000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.647236520000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.647236520000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.166666665000000, 0.333333335000000, 0.570825700000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.666666665000000, 0.333333335000000, 0.570825700000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.166666665000000, 0.833333335000000, 0.570825700000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.666666665000000, 0.833333335000000, 0.570825700000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.166666665000000, 0.333333335000000, 0.285454790000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 70 coordinates: [ 0.666666665000000, 0.333333335000000, 0.285454790000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 71 coordinates: [ 0.166666665000000, 0.833333335000000, 0.285454790000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 72 coordinates: [ 0.666666665000000, 0.833333335000000, 0.285454790000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.219155950000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.219155950000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.219155950000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.219155950000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.504551870000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.504551870000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.504551870000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.504551870000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 81 coordinates: [ 0.166666665000000, 0.333333335000000, 0.713536340000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 82 coordinates: [ 0.666666665000000, 0.333333335000000, 0.713536340000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 83 coordinates: [ 0.166666665000000, 0.833333335000000, 0.713536340000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 84 coordinates: [ 0.666666665000000, 0.833333335000000, 0.713536340000000 ] mass: 126.904470 reduced_to: 81born_effective_charge:- # 1 (Pb) - [ 4.100284890000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.100284890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.826503990000000 ]- # 2 (Pb) - [ 4.100331940000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.100331940000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.825338650000000 ]- # 3 (Pb) - [ 4.056294150000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.056294150000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.859312320000000 ]- # 4 (Pb) - [ 4.063867650000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.063867650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.852662990000000 ]- # 5 (Pb) - [ 4.100154750000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.100154750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.826816440000000 ]- # 6 (Pb) - [ 4.100270280000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.100270280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.825633490000000 ]- # 7 (Pb) - [ 4.092642050000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.092642050000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.834523700000000 ]- # 8 (I) - [ -2.048349300000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.048349300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.942734150000000 ]- # 9 (I) - [ -2.048072360000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.048072360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.913600590000000 ]- # 10 (I) - [ -2.042392700000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.042392700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.915636190000000 ]- # 11 (I) - [ -2.052712200000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.052712200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.940767840000000 ]- # 12 (I) - [ -2.047803050000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.047803050000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.913533700000000 ]- # 13 (I) - [ -2.047537740000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.047537740000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.913551370000000 ]- # 14 (I) - [ -2.020084670000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.020084670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.914923480000000 ]- # 15 (I) - [ -2.034789060000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.034789060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.912410120000000 ]- # 16 (I) - [ -2.047362350000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.047362350000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.913409020000000 ]- # 17 (I) - [ -2.047958720000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.047958720000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.913818540000000 ]- # 18 (I) - [ -2.048170780000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.048170780000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.913557790000000 ]- # 19 (I) - [ -2.047734960000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.047734960000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.913569460000000 ]- # 20 (I) - [ -2.047715720000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.047715720000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.913435040000000 ]- # 21 (I) - [ -2.033162140000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.033162140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.915844310000000 ]dielectric_constant: - [ 7.072644700000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.072644700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.279554460000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0317975100000000, 0.0000007200000000, -0.0004551600000000 ] - [ 0.0141498600000000, 0.0000008100000000, -0.0004026300000000 ] - 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