# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/25f1bdf1-6aae-40d8-8add-ad307ae7f007/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 Li6WN4 / P4_2/nmc (137) / materials id 3503](https://mdr.nims.go.jp/datasets/771859fd-84c4-4b30-bd5d-0dfa7e667d06) ## 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: "P4_2/nmc" number: 137 Hall_symbol: "P 4n 2n -1n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.630187280000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.630187280000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.878265380000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.287285500000000, 0.712714500000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.787285500000000, 0.787285500000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.212714500000000, 0.212714500000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.712714500000000, 0.287285500000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.212714500000000, 0.787285500000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.712714500000000, 0.712714500000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.287285500000000, 0.287285500000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.787285500000000, 0.212714500000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.921332530000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.421332530000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.078667470000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.578667470000000 ] mass: 6.941000 - symbol: N # 13 coordinates: [ 0.257326140000000, 0.500000000000000, 0.200206920000000 ] mass: 14.006700 - symbol: N # 14 coordinates: [ 0.742673860000000, 0.500000000000000, 0.200206920000000 ] mass: 14.006700 - symbol: N # 15 coordinates: [ 0.000000000000000, 0.242673860000000, 0.700206920000000 ] mass: 14.006700 - symbol: N # 16 coordinates: [ 0.000000000000000, 0.757326140000000, 0.700206920000000 ] mass: 14.006700 - symbol: N # 17 coordinates: [ 0.500000000000000, 0.257326140000000, 0.799793080000000 ] mass: 14.006700 - symbol: N # 18 coordinates: [ 0.242673860000000, 0.000000000000000, 0.299793080000000 ] mass: 14.006700 - symbol: N # 19 coordinates: [ 0.757326140000000, 0.000000000000000, 0.299793080000000 ] mass: 14.006700 - symbol: N # 20 coordinates: [ 0.500000000000000, 0.742673860000000, 0.799793080000000 ] mass: 14.006700 - symbol: W # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 183.840000 - symbol: W # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 183.840000 reciprocal_lattice: # without 2pi - [ 0.150825302177588, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.150825302177588, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.204990897809664 ] # c*unit_cell: lattice: - [ 6.630187280000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.630187280000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.878265380000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.287285500000000, 0.712714500000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.787285500000000, 0.787285500000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.212714500000000, 0.212714500000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.712714500000000, 0.287285500000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.212714500000000, 0.787285500000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.712714500000000, 0.712714500000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.287285500000000, 0.287285500000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.787285500000000, 0.212714500000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.921332530000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.421332530000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.078667470000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.578667470000000 ] mass: 6.941000 reduced_to: 12 - symbol: N # 13 coordinates: [ 0.257326140000000, 0.500000000000000, 0.200206920000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.742673860000000, 0.500000000000000, 0.200206920000000 ] mass: 14.006700 reduced_to: 14 - symbol: N # 15 coordinates: [ 0.000000000000000, 0.242673860000000, 0.700206920000000 ] mass: 14.006700 reduced_to: 15 - symbol: N # 16 coordinates: [ 0.000000000000000, 0.757326140000000, 0.700206920000000 ] mass: 14.006700 reduced_to: 16 - symbol: N # 17 coordinates: [ 0.500000000000000, 0.257326140000000, 0.799793080000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.242673860000000, 0.000000000000000, 0.299793080000000 ] mass: 14.006700 reduced_to: 18 - symbol: N # 19 coordinates: [ 0.757326140000000, 0.000000000000000, 0.299793080000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 20 coordinates: [ 0.500000000000000, 0.742673860000000, 0.799793080000000 ] mass: 14.006700 reduced_to: 20 - symbol: W # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 183.840000 reduced_to: 21 - symbol: W # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 183.840000 reduced_to: 22supercell: lattice: - [ 6.630187280000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.630187280000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.756530760000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.287285500000000, 0.712714500000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.287285500000000, 0.712714500000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.787285500000000, 0.787285500000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.787285500000000, 0.787285500000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 5 coordinates: [ 0.212714500000000, 0.212714500000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.212714500000000, 0.212714500000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.712714500000000, 0.287285500000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.712714500000000, 0.287285500000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.212714500000000, 0.787285500000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.212714500000000, 0.787285500000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.712714500000000, 0.712714500000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.712714500000000, 0.712714500000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 13 coordinates: [ 0.287285500000000, 0.287285500000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.287285500000000, 0.287285500000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.787285500000000, 0.212714500000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.787285500000000, 0.212714500000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.460666265000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.960666265000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.210666265000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.710666265000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.039333735000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.539333735000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.500000000000000, 0.000000000000000, 0.289333735000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.500000000000000, 0.000000000000000, 0.789333735000000 ] mass: 6.941000 reduced_to: 23 - symbol: N # 25 coordinates: [ 0.257326140000000, 0.500000000000000, 0.100103460000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 26 coordinates: [ 0.257326140000000, 0.500000000000000, 0.600103460000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 27 coordinates: [ 0.742673860000000, 0.500000000000000, 0.100103460000000 ] mass: 14.006700 reduced_to: 27 - symbol: N # 28 coordinates: [ 0.742673860000000, 0.500000000000000, 0.600103460000000 ] mass: 14.006700 reduced_to: 27 - symbol: N # 29 coordinates: [ 0.000000000000000, 0.242673860000000, 0.350103460000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 30 coordinates: [ 0.000000000000000, 0.242673860000000, 0.850103460000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 31 coordinates: [ 0.000000000000000, 0.757326140000000, 0.350103460000000 ] mass: 14.006700 reduced_to: 31 - symbol: N # 32 coordinates: [ 0.000000000000000, 0.757326140000000, 0.850103460000000 ] mass: 14.006700 reduced_to: 31 - symbol: N # 33 coordinates: [ 0.500000000000000, 0.257326140000000, 0.399896540000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 34 coordinates: [ 0.500000000000000, 0.257326140000000, 0.899896540000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 35 coordinates: [ 0.242673860000000, 0.000000000000000, 0.149896540000000 ] mass: 14.006700 reduced_to: 35 - symbol: N # 36 coordinates: [ 0.242673860000000, 0.000000000000000, 0.649896540000000 ] mass: 14.006700 reduced_to: 35 - symbol: N # 37 coordinates: [ 0.757326140000000, 0.000000000000000, 0.149896540000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 38 coordinates: [ 0.757326140000000, 0.000000000000000, 0.649896540000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 39 coordinates: [ 0.500000000000000, 0.742673860000000, 0.399896540000000 ] mass: 14.006700 reduced_to: 39 - symbol: N # 40 coordinates: [ 0.500000000000000, 0.742673860000000, 0.899896540000000 ] mass: 14.006700 reduced_to: 39 - symbol: W # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 183.840000 reduced_to: 41 - symbol: W # 42 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 183.840000 reduced_to: 41 - symbol: W # 43 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 183.840000 reduced_to: 43 - symbol: W # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 183.840000 reduced_to: 43born_effective_charge:- # 1 (Li) - [ 0.857625920000000, -0.405227560000000, -0.005483290000000 ] - [ -0.405227560000000, 0.857625920000000, -0.005483290000000 ] - [ 0.217337210000000, 0.217337210000000, 0.938661840000000 ]- # 2 (Li) - [ 0.857625920000000, 0.405227560000000, 0.005483290000000 ] - [ 0.405227560000000, 0.857625920000000, -0.005483290000000 ] - [ -0.217337210000000, 0.217337210000000, 0.938661840000000 ]- # 3 (Li) - [ 0.857625920000000, 0.405227560000000, -0.005483290000000 ] - [ 0.405227560000000, 0.857625920000000, 0.005483290000000 ] - [ 0.217337210000000, -0.217337210000000, 0.938661840000000 ]- # 4 (Li) - [ 0.857625920000000, -0.405227560000000, 0.005483290000000 ] - [ -0.405227560000000, 0.857625920000000, 0.005483290000000 ] - [ -0.217337210000000, -0.217337210000000, 0.938661840000000 ]- # 5 (Li) - [ 0.857625920000000, -0.405227560000000, -0.005483290000000 ] - [ -0.405227560000000, 0.857625920000000, -0.005483290000000 ] - [ 0.217337210000000, 0.217337210000000, 0.938661840000000 ]- # 6 (Li) - [ 0.857625920000000, 0.405227560000000, 0.005483290000000 ] - [ 0.405227560000000, 0.857625920000000, -0.005483290000000 ] - [ -0.217337210000000, 0.217337210000000, 0.938661840000000 ]- # 7 (Li) - [ 0.857625920000000, 0.405227560000000, -0.005483290000000 ] - [ 0.405227560000000, 0.857625920000000, 0.005483290000000 ] - [ 0.217337210000000, -0.217337210000000, 0.938661840000000 ]- # 8 (Li) - [ 0.857625920000000, -0.405227560000000, 0.005483290000000 ] - [ -0.405227560000000, 0.857625920000000, 0.005483290000000 ] - [ -0.217337210000000, -0.217337210000000, 0.938661840000000 ]- # 9 (Li) - [ 1.325656050000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.317981050000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.892740140000000 ]- # 10 (Li) - [ 1.317981050000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.325656050000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.892740140000000 ]- # 11 (Li) - [ 1.317981050000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.325656050000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.892740140000000 ]- # 12 (Li) - [ 1.325656050000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.317981050000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.892740140000000 ]- # 13 (N) - [ -3.096569530000000, 0.000000000000000, 1.029878440000000 ] - [ 0.000000000000000, -1.532452170000000, 0.000000000000000 ] - [ 0.708101710000000, 0.000000000000000, -1.881706160000000 ]- # 14 (N) - [ -3.096569530000000, 0.000000000000000, -1.029878440000000 ] - [ 0.000000000000000, -1.532452170000000, 0.000000000000000 ] - [ -0.708101710000000, 0.000000000000000, -1.881706160000000 ]- # 15 (N) - [ -1.532452170000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.096569530000000, -1.029878440000000 ] - [ 0.000000000000000, -0.708101710000000, -1.881706160000000 ]- # 16 (N) - [ -1.532452170000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.096569530000000, 1.029878440000000 ] - [ 0.000000000000000, 0.708101710000000, -1.881706160000000 ]- # 17 (N) - [ -1.532452170000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.096569530000000, -1.029878440000000 ] - [ 0.000000000000000, -0.708101710000000, -1.881706160000000 ]- # 18 (N) - [ -3.096569530000000, 0.000000000000000, 1.029878440000000 ] - [ 0.000000000000000, -1.532452170000000, 0.000000000000000 ] - [ 0.708101710000000, 0.000000000000000, -1.881706160000000 ]- # 19 (N) - [ -3.096569530000000, 0.000000000000000, -1.029878440000000 ] - [ 0.000000000000000, -1.532452170000000, 0.000000000000000 ] - [ -0.708101710000000, 0.000000000000000, -1.881706160000000 ]- # 20 (N) - [ -1.532452170000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.096569530000000, 1.029878440000000 ] - [ 0.000000000000000, 0.708101710000000, -1.881706160000000 ]- # 21 (W) - [ 3.183902640000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.183902640000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.986697020000000 ]- # 22 (W) - [ 3.183902640000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.183902640000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.986697020000000 ]dielectric_constant: - [ 5.119243480000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.119243480000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.414019800000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0508880200000000, -0.0019881200000000, -0.0108210600000000 ] - [ 0.0000270600000000, 0.0001378400000000, 0.0003820000000000 ] - [ 0.0001547200000000, 0.0002652800000000, 0.0002401400000000 ] - [ 0.0011323600000000, 0.0004113200000000, -0.0003340800000000 ] - [ 0.0003376600000000, -0.0004211700000000, 0.0005691100000000 ] - [ -0.0008425700000000, -0.0002693200000000, -0.0004299400000000 ] - [ 0.0008815100000000, -0.0004371500000000, -0.0002154600000000 ] - [ -0.0000871900000000, -0.0000799700000000, 0.0002531000000000 ] - [ -0.0010265700000000, -0.0000198000000000, 0.0024800400000000 ] - [ -0.0019396300000000, -0.0000240800000000, -0.0024833700000000 ] - [ 0.0071962800000000, 0.0005614200000000, 0.0004684000000000 ] - [ -0.0000422200000000, 0.0000923800000000, 0.0003450400000000 ] - [ -0.0016214900000000, -0.0005376700000000, -0.0005991000000000 ] - [ 0.0001033300000000, -0.0000835900000000, 0.0002789200000000 ] - [ -0.0001023900000000, -0.0003352900000000, 0.0001758700000000 ] - [ 0.0008413000000000, -0.0003210100000000, -0.0004065000000000 ] - [ 0.0005959200000000, 0.0006861200000000, -0.0017505700000000 ] - [ 0.0001707600000000, 0.0002638700000000, 0.0003829800000000 ] - [ 0.0080169200000000, 0.0075878800000000, 0.0027983000000000 ] - [ -0.0000121800000000, -0.0000213500000000, 0.0002845100000000 ] - [ -0.0002158600000000, 0.0009058500000000, -0.0004148400000000 ] - [ 0.0000932700000000, 0.0002253000000000, 0.0004625400000000 ] - [ 0.0031681500000000, 0.0077225200000000, 0.0010361200000000 ] - [ -0.0000390800000000, -0.0000095600000000, 0.0001953400000000 ] - [ 0.0058124200000000, 0.0004480700000000, -0.0002909800000000 ] - [ 0.0021223700000000, 0.0000214600000000, -0.0005037500000000 ] - [ -0.0008745800000000, 0.0005156700000000, 0.0011895300000000 ] - [ -0.0018939600000000, -0.0001056200000000, -0.0004509500000000 ] - [ -0.0004692700000000, 0.0011078600000000, 0.0012306100000000 ] - [ -0.0000537600000000, 0.0004113500000000, -0.0002253200000000 ] - [ 0.0001497900000000, 0.0041764600000000, 0.0013338100000000 ] - [ -0.0000844800000000, -0.0001705000000000, -0.0006406600000000 ] - [ -0.0001042800000000, 0.0019483500000000, 0.0013704200000000 ] - [ 0.0001219400000000, -0.0003092700000000, -0.0007253400000000 ] - [ 0.0085391100000000, 0.0032018800000000, -0.0024284500000000 ] - [ 0.0007207500000000, -0.0000824400000000, -0.0001551100000000 ] - [ -0.0035954400000000, -0.0003443200000000, -0.0009204900000000 ] - [ -0.0006497600000000, -0.0000294900000000, -0.0000234400000000 ] - [ 0.0104106300000000, 0.0039413600000000, 0.0040588000000000 ] - [ -0.0000276300000000, 0.0008119800000000, -0.0006153300000000 ] - [ 0.0132807400000000, -0.0216058100000000, 0.0039557400000000 ] - [ -0.0000545100000000, -0.0001725400000000, 0.0001793000000000 ] - [ -0.0003023000000000, -0.0024024200000000, -0.0033841300000000 ] - [ 0.0010502000000000, -0.0056737300000000, 0.0041482400000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0512545100000000, 0.0014972100000000, 0.0100655900000000 ] - [ 0.0000215100000000, -0.0001877200000000, -0.0003754400000000 ] - [ -0.0000848300000000, -0.0001966500000000, -0.0002554000000000 ] - [ -0.0010682400000000, -0.0003453300000000, 0.0003189800000000 ] - [ -0.0003981000000000, 0.0003443100000000, -0.0005717200000000 ] - [ 0.0007868400000000, 0.0001973000000000, 0.0004399200000000 ] - [ -0.0009285100000000, 0.0004930000000000, 0.0002240800000000 ] - [ 0.0000278700000000, 0.0001495300000000, -0.0002548100000000 ] - [ 0.0010066900000000, 0.0000750700000000, -0.0024543700000000 ] - [ 0.0019097500000000, 0.0000769300000000, 0.0024392700000000 ] - [ -0.0071284700000000, -0.0006156600000000, -0.0004347800000000 ] - [ -0.0000325100000000, -0.0001622700000000, -0.0003305100000000 ] - [ 0.0016874600000000, 0.0006374600000000, 0.0005982200000000 ] - [ -0.0000353200000000, 0.0001628500000000, -0.0002862000000000 ] - [ 0.0001713000000000, 0.0002628800000000, -0.0001888400000000 ] - [ -0.0007842900000000, 0.0002629800000000, 0.0004110200000000 ] - [ -0.0005964200000000, -0.0006867600000000, 0.0018762100000000 ] - [ -0.0001651700000000, -0.0002547700000000, -0.0002882400000000 ] - [ -0.0081106700000000, -0.0077232800000000, -0.0026900300000000 ] - [ 0.0000152400000000, 0.0000131500000000, -0.0001540700000000 ] - 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