# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d1feb57c-7bd0-497f-b024-1c673c6e1321/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 K6MgO4 / P6_3mc (186) / materials id 12171](https://mdr.nims.go.jp/datasets/e57bb627-95fd-4a2a-9c8d-5f7f3089538c) ## 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: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.518944729999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.259472360000000, 7.377622550000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.615700310000000 ] # c points: - symbol: O # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.978520110000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.478520110000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.798321090000000, 0.596642180000000, 0.883286290000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.596642180000000, 0.798321090000000, 0.383286290000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.201678910000000, 0.798321090000000, 0.383286290000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.798321090000000, 0.201678910000000, 0.883286290000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.403357820000000, 0.201678910000000, 0.883286290000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.201678910000000, 0.403357820000000, 0.383286290000000 ] mass: 15.999400 - symbol: Mg # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.283471930000000 ] mass: 24.305000 - symbol: Mg # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.783471930000000 ] mass: 24.305000 - symbol: K # 11 coordinates: [ 0.071592590000000, 0.535796300000000, 0.678588460000000 ] mass: 39.098300 - symbol: K # 12 coordinates: [ 0.535796300000000, 0.071592590000000, 0.178588460000000 ] mass: 39.098300 - symbol: K # 13 coordinates: [ 0.464203700000000, 0.535796300000000, 0.678588460000000 ] mass: 39.098300 - symbol: K # 14 coordinates: [ 0.535796300000000, 0.464203700000000, 0.178588460000000 ] mass: 39.098300 - symbol: K # 15 coordinates: [ 0.928407410000000, 0.464203700000000, 0.178588460000000 ] mass: 39.098300 - symbol: K # 16 coordinates: [ 0.464203700000000, 0.928407410000000, 0.678588460000000 ] mass: 39.098300 - symbol: K # 17 coordinates: [ 0.856092930000000, 0.712185870000000, 0.502194560000000 ] mass: 39.098300 - symbol: K # 18 coordinates: [ 0.712185870000000, 0.856092930000000, 0.002194560000000 ] mass: 39.098300 - symbol: K # 19 coordinates: [ 0.143907070000000, 0.856092930000000, 0.002194560000000 ] mass: 39.098300 - symbol: K # 20 coordinates: [ 0.856092930000000, 0.143907070000000, 0.502194560000000 ] mass: 39.098300 - symbol: K # 21 coordinates: [ 0.287814130000000, 0.143907070000000, 0.502194560000000 ] mass: 39.098300 - symbol: K # 22 coordinates: [ 0.143907070000000, 0.287814130000000, 0.002194560000000 ] mass: 39.098300 reciprocal_lattice: # without 2pi - [ 0.117385431141305, 0.067772510185286, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.135545020529683, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.151155577360184 ] # c*unit_cell: lattice: - [ 8.518944729999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.259472360000000, 7.377622550000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.615700310000000 ] # c points: - symbol: O # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.978520110000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.478520110000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.798321090000000, 0.596642180000000, 0.883286290000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.596642180000000, 0.798321090000000, 0.383286290000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.201678910000000, 0.798321090000000, 0.383286290000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.798321090000000, 0.201678910000000, 0.883286290000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.403357820000000, 0.201678910000000, 0.883286290000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.201678910000000, 0.403357820000000, 0.383286290000000 ] mass: 15.999400 reduced_to: 8 - symbol: Mg # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.283471930000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.783471930000000 ] mass: 24.305000 reduced_to: 10 - symbol: K # 11 coordinates: [ 0.071592590000000, 0.535796300000000, 0.678588460000000 ] mass: 39.098300 reduced_to: 11 - symbol: K # 12 coordinates: [ 0.535796300000000, 0.071592590000000, 0.178588460000000 ] mass: 39.098300 reduced_to: 12 - symbol: K # 13 coordinates: [ 0.464203700000000, 0.535796300000000, 0.678588460000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.535796300000000, 0.464203700000000, 0.178588460000000 ] mass: 39.098300 reduced_to: 14 - symbol: K # 15 coordinates: [ 0.928407410000000, 0.464203700000000, 0.178588460000000 ] mass: 39.098300 reduced_to: 15 - symbol: K # 16 coordinates: [ 0.464203700000000, 0.928407410000000, 0.678588460000000 ] mass: 39.098300 reduced_to: 16 - symbol: K # 17 coordinates: [ 0.856092930000000, 0.712185870000000, 0.502194560000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.712185870000000, 0.856092930000000, 0.002194560000000 ] mass: 39.098300 reduced_to: 18 - symbol: K # 19 coordinates: [ 0.143907070000000, 0.856092930000000, 0.002194560000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 20 coordinates: [ 0.856092930000000, 0.143907070000000, 0.502194560000000 ] mass: 39.098300 reduced_to: 20 - symbol: K # 21 coordinates: [ 0.287814130000000, 0.143907070000000, 0.502194560000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 22 coordinates: [ 0.143907070000000, 0.287814130000000, 0.002194560000000 ] mass: 39.098300 reduced_to: 22supercell: lattice: - [ 8.518944729999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.259472360000000, 7.377622550000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.231400620000001 ] # c points: - symbol: O # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.489260055000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.989260055000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.239260055000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.739260055000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 5 coordinates: [ 0.798321090000000, 0.596642180000000, 0.441643145000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.798321090000000, 0.596642180000000, 0.941643145000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.596642180000000, 0.798321090000000, 0.191643145000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.596642180000000, 0.798321090000000, 0.691643145000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.201678910000000, 0.798321090000000, 0.191643145000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.201678910000000, 0.798321090000000, 0.691643145000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.798321090000000, 0.201678910000000, 0.441643145000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.798321090000000, 0.201678910000000, 0.941643145000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 13 coordinates: [ 0.403357820000000, 0.201678910000000, 0.441643145000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.403357820000000, 0.201678910000000, 0.941643145000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.201678910000000, 0.403357820000000, 0.191643145000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.201678910000000, 0.403357820000000, 0.691643145000000 ] mass: 15.999400 reduced_to: 15 - symbol: Mg # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.141735965000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.641735965000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.391735965000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.891735965000000 ] mass: 24.305000 reduced_to: 19 - symbol: K # 21 coordinates: [ 0.071592590000000, 0.535796300000000, 0.339294230000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 22 coordinates: [ 0.071592590000000, 0.535796300000000, 0.839294230000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 23 coordinates: [ 0.535796300000000, 0.071592590000000, 0.089294230000000 ] mass: 39.098300 reduced_to: 23 - symbol: K # 24 coordinates: [ 0.535796300000000, 0.071592590000000, 0.589294230000000 ] mass: 39.098300 reduced_to: 23 - symbol: K # 25 coordinates: [ 0.464203700000000, 0.535796300000000, 0.339294230000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 26 coordinates: [ 0.464203700000000, 0.535796300000000, 0.839294230000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 27 coordinates: [ 0.535796300000000, 0.464203700000000, 0.089294230000000 ] mass: 39.098300 reduced_to: 27 - symbol: K # 28 coordinates: [ 0.535796300000000, 0.464203700000000, 0.589294230000000 ] mass: 39.098300 reduced_to: 27 - symbol: K # 29 coordinates: [ 0.928407410000000, 0.464203700000000, 0.089294230000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 30 coordinates: [ 0.928407410000000, 0.464203700000000, 0.589294230000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 31 coordinates: [ 0.464203700000000, 0.928407410000000, 0.339294230000000 ] mass: 39.098300 reduced_to: 31 - symbol: K # 32 coordinates: [ 0.464203700000000, 0.928407410000000, 0.839294230000000 ] mass: 39.098300 reduced_to: 31 - symbol: K # 33 coordinates: [ 0.856092930000000, 0.712185870000000, 0.251097280000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 34 coordinates: [ 0.856092930000000, 0.712185870000000, 0.751097280000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 35 coordinates: [ 0.712185870000000, 0.856092930000000, 0.001097280000000 ] mass: 39.098300 reduced_to: 35 - symbol: K # 36 coordinates: [ 0.712185870000000, 0.856092930000000, 0.501097280000000 ] mass: 39.098300 reduced_to: 35 - symbol: K # 37 coordinates: [ 0.143907070000000, 0.856092930000000, 0.001097280000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 38 coordinates: [ 0.143907070000000, 0.856092930000000, 0.501097280000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 39 coordinates: [ 0.856092930000000, 0.143907070000000, 0.251097280000000 ] mass: 39.098300 reduced_to: 39 - symbol: K # 40 coordinates: [ 0.856092930000000, 0.143907070000000, 0.751097280000000 ] mass: 39.098300 reduced_to: 39 - symbol: K # 41 coordinates: [ 0.287814130000000, 0.143907070000000, 0.251097280000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 42 coordinates: [ 0.287814130000000, 0.143907070000000, 0.751097280000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 43 coordinates: [ 0.143907070000000, 0.287814130000000, 0.001097280000000 ] mass: 39.098300 reduced_to: 43 - symbol: K # 44 coordinates: [ 0.143907070000000, 0.287814130000000, 0.501097280000000 ] mass: 39.098300 reduced_to: 43born_effective_charge:- # 1 (O) - [ -1.873764930000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.873764930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.206194310000000 ]- # 2 (O) - [ -1.873764930000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.873764930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.206194310000000 ]- # 3 (O) - [ -2.010724940000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.033205620000000, -0.111970090000000 ] - [ -0.000000000000000, -0.100336500000000, -1.999271490000000 ]- # 4 (O) - [ -2.027585450000000, -0.009734419999108, -0.096968942409083 ] - [ -0.009734419975240, -2.016345110000000, -0.055985044934282 ] - [ -0.086893957922289, -0.050168250058890, -1.999271490000000 ]- # 5 (O) - [ -2.027585450000000, 0.009734419976255, 0.096968942409083 ] - [ 0.009734419998094, -2.016345110000000, -0.055985045065718 ] - [ 0.086893957922289, -0.050168249941110, -1.999271490000000 ]- # 6 (O) - [ -2.027585450000000, 0.009734419976255, -0.096968942409083 ] - [ 0.009734419998094, -2.016345110000000, 0.055985045065718 ] - [ -0.086893957922289, 0.050168249941110, -1.999271490000000 ]- # 7 (O) - [ -2.027585450000000, -0.009734419999108, 0.096968942409083 ] - [ -0.009734419975240, -2.016345110000000, 0.055985044934282 ] - [ 0.086893957922289, 0.050168250058890, -1.999271490000000 ]- # 8 (O) - [ -2.010724940000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.033205620000000, 0.111970090000000 ] - [ 0.000000000000000, 0.100336500000000, -1.999271490000000 ]- # 9 (Mg) - [ 1.660109860000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.660109860000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.529691470000000 ]- # 10 (Mg) - [ 1.660109860000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.660109860000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.529691470000000 ]- # 11 (K) - [ 1.084610550000000, 0.112375420000000, -0.044262780000000 ] - [ 0.112375420000000, 0.954850590000000, -0.025555130000000 ] - [ -0.065808080000000, -0.037994310000000, 1.173192280000000 ]- # 12 (K) - [ 0.889970611519054, 0.000000000739258, 0.000000001804146 ] - [ 0.000000001014794, 1.149490528480946, -0.051110256935123 ] - [ -0.000000002381078, -0.075988624034948, 1.173192280000000 ]- # 13 (K) - [ 1.084610548480946, -0.112375420888738, 0.044262781804146 ] - [ -0.112375420865315, 0.954850591519054, -0.025555126935123 ] - [ 0.065808077618922, -0.037994314034948, 1.173192280000000 ]- # 14 (K) - [ 1.084610548480946, -0.112375420888738, -0.044262781804146 ] - [ -0.112375420865315, 0.954850591519054, 0.025555126935123 ] - [ -0.065808077618922, 0.037994314034948, 1.173192280000000 ]- # 15 (K) - [ 1.084610550000000, 0.112375420000000, 0.044262780000000 ] - [ 0.112375420000000, 0.954850590000000, 0.025555130000000 ] - [ 0.065808080000000, 0.037994310000000, 1.173192280000000 ]- # 16 (K) - [ 0.889970611519054, 0.000000000739258, -0.000000001804146 ] - [ 0.000000001014794, 1.149490528480946, 0.051110256935123 ] - [ 0.000000002381078, 0.075988624034948, 1.173192280000000 ]- # 17 (K) - [ 1.117139470000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.029766670000000, -0.045433890000000 ] - [ -0.000000000000000, -0.045557410000000, 1.051580160000000 ]- # 18 (K) - [ 1.051609870000000, -0.037833532246271, -0.039346902934798 ] - [ -0.037833532153506, 1.095296270000000, -0.022716944973334 ] - [ -0.039453874388567, -0.022778705026739, 1.051580160000000 ]- # 19 (K) - [ 1.051609870000000, 0.037833532157449, 0.039346902934798 ] - [ 0.037833532242328, 1.095296270000000, -0.022716945026666 ] - [ 0.039453874388567, -0.022778704973261, 1.051580160000000 ]- # 20 (K) - [ 1.051609870000000, 0.037833532157449, -0.039346902934798 ] - [ 0.037833532242328, 1.095296270000000, 0.022716945026666 ] - [ -0.039453874388567, 0.022778704973261, 1.051580160000000 ]- # 21 (K) - [ 1.051609870000000, -0.037833532246271, 0.039346902934798 ] - [ -0.037833532153506, 1.095296270000000, 0.022716944973334 ] - [ 0.039453874388567, 0.022778705026739, 1.051580160000000 ]- # 22 (K) - [ 1.117139470000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.029766670000000, 0.045433890000000 ] - [ 0.000000000000000, 0.045557410000000, 1.051580160000000 ]dielectric_constant: - [ 3.232602240000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.232602240000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.295996190000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0306769800000000, -0.0000959900000000, 0.0002449500000000 ] - [ -0.0005268600000000, -0.0000006500000000, 0.0000586800000000 ] - [ 0.0011357200000000, -0.0000054900000000, 0.0000649200000000 ] - [ 0.0011358400000000, -0.0000050600000000, 0.0000605700000000 ] - [ 0.0071230300000000, -0.0000737600000000, -0.0000232600000000 ] - [ 0.0003716100000000, -0.0000576300000000, -0.0000131200000000 ] - [ -0.0003920000000000, 0.0008752900000000, -0.0014935600000000 ] - [ 0.0007138500000000, 0.0021376600000000, 0.0073989600000000 ] - [ -0.0002804800000000, -0.0009254500000000, 0.0014686500000000 ] - [ 0.0008489800000000, -0.0021907500000000, -0.0074092400000000 ] - [ -0.0001624200000000, 0.0042006600000000, -0.0003493400000000 ] - [ -0.0001669900000000, 0.0003102500000000, 0.0001918300000000 ] - [ -0.0000485000000000, -0.0041460400000000, 0.0003146700000000 ] - [ -0.0000735100000000, -0.0002576400000000, -0.0002165900000000 ] - [ -0.0018958800000000, 0.0000601500000000, -0.0000174300000000 ] - [ -0.0029670200000000, 0.0000785900000000, -0.0000392000000000 ] - [ 0.0011354200000000, -0.0000129000000000, 0.0001426400000000 ] - [ 0.0146749900000000, -0.0000094200000000, 0.0000802300000000 ] - [ -0.0008826500000000, 0.0000231100000000, 0.0001486900000000 ] - [ 0.0001367900000000, 0.0000121900000000, 0.0001414700000000 ] - [ 0.0034502900000000, 0.0003414000000000, 0.0002270400000000 ] - [ 0.0000180200000000, -0.0003918800000000, 0.0004500400000000 ] - [ 0.0001725800000000, -0.0000470800000000, -0.0000157700000000 ] - [ 0.0021113200000000, -0.0000310400000000, -0.0000100700000000 ] - [ 0.0036339400000000, -0.0004518400000000, -0.0003777300000000 ] - [ 0.0001044100000000, 0.0003451900000000, -0.0004757600000000 ] - [ -0.0001730100000000, 0.0001997700000000, 0.0003536200000000 ] - [ -0.0029739800000000, 0.0029466800000000, -0.0021326500000000 ] - [ -0.0000904100000000, -0.0001513400000000, -0.0003815000000000 ] - [ -0.0029319700000000, -0.0029011200000000, 0.0021003100000000 ] - [ 0.0028554100000000, 0.0000464400000000, -0.0000167000000000 ] - [ 0.0006995700000000, 0.0000481500000000, -0.0000121600000000 ] - [ -0.0015159000000000, 0.0000413400000000, -0.0000327100000000 ] - [ -0.0014049900000000, 0.0000397800000000, -0.0000432600000000 ] - [ -0.0000145300000000, 0.0000138100000000, -0.0001933300000000 ] - [ 0.0022684800000000, -0.0004651800000000, 0.0008998700000000 ] - [ -0.0000866700000000, 0.0000253300000000, 0.0001140100000000 ] - [ 0.0019190500000000, 0.0006469400000000, -0.0009649100000000 ] - [ 0.0000014200000000, -0.0008731700000000, -0.0000328600000000 ] - [ -0.0000593100000000, -0.0007771800000000, -0.0001036400000000 ] - [ -0.0000751600000000, 0.0008346900000000, -0.0000449200000000 ] - [ -0.0001282100000000, 0.0007369500000000, 0.0000195400000000 ] - [ -0.0000406000000000, -0.0000403000000000, -0.0000368800000000 ] - [ 0.0030573200000000, -0.0000534700000000, -0.0000440800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0925586100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0035136600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011290400000000 ] - 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