# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f8cade07-910e-47dc-bfd5-5b10eb6ce680/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 Li5NCl2 / R-3m (166) / materials id 29151](https://mdr.nims.go.jp/datasets/90f7463d-689e-421c-96a6-01c820d4e10f) ## 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: - [ 1.801083090000002, 1.039855806666666, 9.443760646666657 ] # a - [ -1.801083089999998, 1.039855806666666, 9.443760646666657 ] # b - [ 0.000000000000002, -2.079711613333334, 9.443760646666657 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.500000010000001, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.067256310000000, 0.067256310000000, 0.067256310000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.932743690000000, 0.932743680000001, 0.932743690000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.324822940000000, 0.324822940000001, 0.324822940000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.675177060000000, 0.675177050000000, 0.675177060000000 ] mass: 6.941000 - symbol: N # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 - symbol: Cl # 7 coordinates: [ 0.782021510000000, 0.782021500000000, 0.782021510000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.217978490000000, 0.217978490000001, 0.217978490000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.277610734771820, 0.160278632477832, 0.035296673200944 ] # a* - [ -0.277610734771820, 0.160278632477832, 0.035296673200945 ] # b* - [ -0.000000000000000, -0.320557264955665, 0.035296673200944 ] # c*unit_cell: lattice: - [ 3.602166180000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.801083090000000, 3.119567420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 28.331281940000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.067256310000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.266077020000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.324822940000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.008510390000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.400589640000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.599410360000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.658156270000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.341843730000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.733922980000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.932743690000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.991489610000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.675177060000000 ] mass: 6.941000 reduced_to: 5 - symbol: N # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 16 - symbol: N # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 14.006700 reduced_to: 16 - symbol: N # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 14.006700 reduced_to: 16 - symbol: Cl # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.115354840000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.217978490000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.448688170000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.551311830000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.782021510000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.884645160000000 ] mass: 35.453000 reduced_to: 20supercell: lattice: - [ 7.204332360000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.602166180000000, 6.239134840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 28.331281940000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.166666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.067256310000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.067256310000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.067256310000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.067256310000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.266077020000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.266077020000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.266077020000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.266077020000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.324822940000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.324822940000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.324822940000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.324822940000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.333333335000000, 0.166666665000000, 0.008510390000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.833333335000000, 0.166666665000000, 0.008510390000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.333333335000000, 0.666666665000000, 0.008510390000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.833333335000000, 0.666666665000000, 0.008510390000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 25 coordinates: [ 0.333333335000000, 0.166666665000000, 0.400589640000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 26 coordinates: [ 0.833333335000000, 0.166666665000000, 0.400589640000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 27 coordinates: [ 0.333333335000000, 0.666666665000000, 0.400589640000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 28 coordinates: [ 0.833333335000000, 0.666666665000000, 0.400589640000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 29 coordinates: [ 0.166666665000000, 0.333333335000000, 0.599410360000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 30 coordinates: [ 0.666666665000000, 0.333333335000000, 0.599410360000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 31 coordinates: [ 0.166666665000000, 0.833333335000000, 0.599410360000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 32 coordinates: [ 0.666666665000000, 0.833333335000000, 0.599410360000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 33 coordinates: [ 0.333333335000000, 0.166666665000000, 0.658156270000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 34 coordinates: [ 0.833333335000000, 0.166666665000000, 0.658156270000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 35 coordinates: [ 0.333333335000000, 0.666666665000000, 0.658156270000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 36 coordinates: [ 0.833333335000000, 0.666666665000000, 0.658156270000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 37 coordinates: [ 0.166666665000000, 0.333333335000000, 0.341843730000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 38 coordinates: [ 0.666666665000000, 0.333333335000000, 0.341843730000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 39 coordinates: [ 0.166666665000000, 0.833333335000000, 0.341843730000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 40 coordinates: [ 0.666666665000000, 0.833333335000000, 0.341843730000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 41 coordinates: [ 0.333333335000000, 0.166666665000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 42 coordinates: [ 0.833333335000000, 0.166666665000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 43 coordinates: [ 0.333333335000000, 0.666666665000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 44 coordinates: [ 0.833333335000000, 0.666666665000000, 0.833333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 45 coordinates: [ 0.166666665000000, 0.333333335000000, 0.733922980000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 46 coordinates: [ 0.666666665000000, 0.333333335000000, 0.733922980000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 47 coordinates: [ 0.166666665000000, 0.833333335000000, 0.733922980000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 48 coordinates: [ 0.666666665000000, 0.833333335000000, 0.733922980000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.932743690000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.932743690000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.932743690000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.932743690000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 53 coordinates: [ 0.166666665000000, 0.333333335000000, 0.991489610000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 54 coordinates: [ 0.666666665000000, 0.333333335000000, 0.991489610000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 55 coordinates: [ 0.166666665000000, 0.833333335000000, 0.991489610000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 56 coordinates: [ 0.666666665000000, 0.833333335000000, 0.991489610000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.675177060000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.675177060000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.675177060000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.675177060000000 ] mass: 6.941000 reduced_to: 17 - symbol: N # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 65 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 66 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 67 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 68 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 69 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 70 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 71 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 72 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 14.006700 reduced_to: 61 - symbol: Cl # 73 coordinates: [ 0.333333335000000, 0.166666665000000, 0.115354840000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.833333335000000, 0.166666665000000, 0.115354840000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.333333335000000, 0.666666665000000, 0.115354840000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.833333335000000, 0.666666665000000, 0.115354840000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.217978490000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.217978490000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.217978490000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.217978490000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 81 coordinates: [ 0.166666665000000, 0.333333335000000, 0.448688170000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 82 coordinates: [ 0.666666665000000, 0.333333335000000, 0.448688170000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 83 coordinates: [ 0.166666665000000, 0.833333335000000, 0.448688170000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 84 coordinates: [ 0.666666665000000, 0.833333335000000, 0.448688170000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 85 coordinates: [ 0.333333335000000, 0.166666665000000, 0.551311830000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 86 coordinates: [ 0.833333335000000, 0.166666665000000, 0.551311830000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 87 coordinates: [ 0.333333335000000, 0.666666665000000, 0.551311830000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 88 coordinates: [ 0.833333335000000, 0.666666665000000, 0.551311830000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.782021510000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.782021510000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.782021510000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.782021510000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 93 coordinates: [ 0.166666665000000, 0.333333335000000, 0.884645160000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 94 coordinates: [ 0.666666665000000, 0.333333335000000, 0.884645160000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 95 coordinates: [ 0.166666665000000, 0.833333335000000, 0.884645160000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 96 coordinates: [ 0.666666665000000, 0.833333335000000, 0.884645160000000 ] mass: 35.453000 reduced_to: 77born_effective_charge:- # 1 (Li) - [ 1.183761680000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.183761680000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.324501900000000 ]- # 2 (Li) - [ 1.000221820000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.000221820000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.058805250000000 ]- # 3 (Li) - [ 1.000221820000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.000221820000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.058805250000000 ]- # 4 (Li) - [ 0.863676700000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.863676700000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.454224150000000 ]- # 5 (Li) - [ 0.863676700000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.863676700000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.454224150000000 ]- # 6 (N) - [ -2.587366790000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.587366790000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.596966720000000 ]- # 7 (Cl) - [ -1.162095960000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.162095960000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.376796990000000 ]- # 8 (Cl) - [ -1.162095960000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.162095960000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.376796990000000 ]dielectric_constant: - [ 3.796971300000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.796971300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.683574570000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0157361800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0049610500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001976000000000, -0.0027488000000000, 0.0014630300000000 ] - [ 0.0001976000000000, 0.0027488000000000, -0.0014630300000000 ] - [ -0.0021983600000000, 0.0000040600000000, 0.0000651800000000 ] - [ 0.0026946300000000, -0.0000069900000000, 0.0000756600000000 ] - [ 0.0001580300000000, -0.0013508900000000, 0.0011494100000000 ] - [ 0.0001386700000000, 0.0013584900000000, -0.0010134900000000 ] - [ 0.0001386700000000, -0.0013584900000000, 0.0010134900000000 ] - [ 0.0001580300000000, 0.0013508900000000, -0.0011494100000000 ] - [ -0.0021983600000000, -0.0000040600000000, -0.0000651800000000 ] - [ 0.0026946300000000, 0.0000069900000000, -0.0000756600000000 ] - [ -0.0001186900000000, -0.0000023400000000, 0.0000223600000000 ] - [ 0.0001314400000000, -0.0000153200000000, 0.0000121800000000 ] - [ -0.0000282900000000, -0.0000513400000000, -0.0009631300000000 ] - [ -0.0000506900000000, 0.0000420000000000, 0.0010021400000000 ] - [ -0.0000506900000000, -0.0000420000000000, -0.0010021400000000 ] - [ -0.0000282900000000, 0.0000513400000000, 0.0009631300000000 ] - [ -0.0001186900000000, 0.0000023400000000, -0.0000223600000000 ] - 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