# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/39a9c682-c20f-4ef2-99a1-377abaee403b/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 BaPdF4 / I4/mcm (140) / materials id 12623](https://mdr.nims.go.jp/datasets/41742129-1eef-49d6-8a28-25f35522805b) ## 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: "I4/mcm" number: 140 Hall_symbol: "-I 4 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -3.089079105000000, 3.089079105000000, 5.400601445000000 ] # a - [ 3.089079105000000, -3.089079105000000, 5.400601445000000 ] # b - [ 3.089079105000000, 3.089079105000000, -5.400601445000000 ] # c points: - symbol: F # 1 coordinates: [ 0.532316570000000, 0.711061370000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.788938630000000, 0.967683430000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.467683430000000, 0.288938630000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.967683430000000, 0.467683430000000, 0.178744800000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.211061370000000, 0.032316570000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.711061370000000, 0.211061370000000, 0.178744800000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.032316570000000, 0.532316570000000, 0.821255200000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.288938630000000, 0.788938630000000, 0.821255200000000 ] mass: 18.998403 - symbol: Pd # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 - symbol: Pd # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 - symbol: Ba # 11 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.161860536103040, 0.092582280898160 ] # a* - [ 0.161860536103040, 0.000000000000000, 0.092582280898160 ] # b* - [ 0.161860536103040, 0.161860536103040, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.178158210000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.178158210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.801202890000001 ] # c points: - symbol: F # 1 coordinates: [ 0.339372400000000, 0.160627600000000, 0.371688970000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.839372400000000, 0.660627600000000, 0.128311030000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.160627600000000, 0.339372400000000, 0.128311030000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.339372400000000, 0.839372400000000, 0.128311030000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.660627600000000, 0.839372400000000, 0.371688970000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.839372400000000, 0.339372400000000, 0.371688970000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.160627600000000, 0.660627600000000, 0.371688970000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.660627600000000, 0.160627600000000, 0.128311030000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.839372400000000, 0.660627600000000, 0.871688970000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 10 coordinates: [ 0.339372400000000, 0.160627600000000, 0.628311030000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 11 coordinates: [ 0.660627600000000, 0.839372400000000, 0.628311030000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 12 coordinates: [ 0.839372400000000, 0.339372400000000, 0.628311030000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 13 coordinates: [ 0.160627600000000, 0.339372400000000, 0.871688970000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 14 coordinates: [ 0.339372400000000, 0.839372400000000, 0.871688970000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 15 coordinates: [ 0.660627600000000, 0.160627600000000, 0.871688970000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 16 coordinates: [ 0.160627600000000, 0.660627600000000, 0.628311030000000 ] mass: 18.998403 reduced_to: 8 - symbol: Pd # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 17 - symbol: Pd # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 18 - symbol: Pd # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 17 - symbol: Pd # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 18 - symbol: Ba # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 22 - symbol: Ba # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 22supercell: lattice: - [ 12.356316420000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.356316420000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.801202890000001 ] # c points: - symbol: F # 1 coordinates: [ 0.169686200000000, 0.080313800000000, 0.371688970000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.669686200000000, 0.080313800000000, 0.371688970000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.169686200000000, 0.580313800000000, 0.371688970000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.669686200000000, 0.580313800000000, 0.371688970000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.419686200000000, 0.330313800000000, 0.128311030000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.919686200000000, 0.330313800000000, 0.128311030000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 7 coordinates: [ 0.419686200000000, 0.830313800000000, 0.128311030000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 8 coordinates: [ 0.919686200000000, 0.830313800000000, 0.128311030000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 9 coordinates: [ 0.080313800000000, 0.169686200000000, 0.128311030000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.580313800000000, 0.169686200000000, 0.128311030000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.080313800000000, 0.669686200000000, 0.128311030000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 12 coordinates: [ 0.580313800000000, 0.669686200000000, 0.128311030000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 13 coordinates: [ 0.169686200000000, 0.419686200000000, 0.128311030000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.669686200000000, 0.419686200000000, 0.128311030000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 15 coordinates: [ 0.169686200000000, 0.919686200000000, 0.128311030000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 16 coordinates: [ 0.669686200000000, 0.919686200000000, 0.128311030000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 17 coordinates: [ 0.330313800000000, 0.419686200000000, 0.371688970000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.830313800000000, 0.419686200000000, 0.371688970000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 19 coordinates: [ 0.330313800000000, 0.919686200000000, 0.371688970000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 20 coordinates: [ 0.830313800000000, 0.919686200000000, 0.371688970000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 21 coordinates: [ 0.419686200000000, 0.169686200000000, 0.371688970000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.919686200000000, 0.169686200000000, 0.371688970000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 23 coordinates: [ 0.419686200000000, 0.669686200000000, 0.371688970000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 24 coordinates: [ 0.919686200000000, 0.669686200000000, 0.371688970000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 25 coordinates: [ 0.080313800000000, 0.330313800000000, 0.371688970000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.580313800000000, 0.330313800000000, 0.371688970000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.080313800000000, 0.830313800000000, 0.371688970000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 28 coordinates: [ 0.580313800000000, 0.830313800000000, 0.371688970000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 29 coordinates: [ 0.330313800000000, 0.080313800000000, 0.128311030000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.830313800000000, 0.080313800000000, 0.128311030000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 31 coordinates: [ 0.330313800000000, 0.580313800000000, 0.128311030000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 32 coordinates: [ 0.830313800000000, 0.580313800000000, 0.128311030000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 33 coordinates: [ 0.419686200000000, 0.330313800000000, 0.871688970000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 34 coordinates: [ 0.919686200000000, 0.330313800000000, 0.871688970000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 35 coordinates: [ 0.419686200000000, 0.830313800000000, 0.871688970000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 36 coordinates: [ 0.919686200000000, 0.830313800000000, 0.871688970000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 37 coordinates: [ 0.169686200000000, 0.080313800000000, 0.628311030000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 38 coordinates: [ 0.669686200000000, 0.080313800000000, 0.628311030000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 39 coordinates: [ 0.169686200000000, 0.580313800000000, 0.628311030000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 40 coordinates: [ 0.669686200000000, 0.580313800000000, 0.628311030000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 41 coordinates: [ 0.330313800000000, 0.419686200000000, 0.628311030000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 42 coordinates: [ 0.830313800000000, 0.419686200000000, 0.628311030000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 43 coordinates: [ 0.330313800000000, 0.919686200000000, 0.628311030000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 44 coordinates: [ 0.830313800000000, 0.919686200000000, 0.628311030000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 45 coordinates: [ 0.419686200000000, 0.169686200000000, 0.628311030000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 46 coordinates: [ 0.919686200000000, 0.169686200000000, 0.628311030000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 47 coordinates: [ 0.419686200000000, 0.669686200000000, 0.628311030000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 48 coordinates: [ 0.919686200000000, 0.669686200000000, 0.628311030000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 49 coordinates: [ 0.080313800000000, 0.169686200000000, 0.871688970000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 50 coordinates: [ 0.580313800000000, 0.169686200000000, 0.871688970000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 51 coordinates: [ 0.080313800000000, 0.669686200000000, 0.871688970000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 52 coordinates: [ 0.580313800000000, 0.669686200000000, 0.871688970000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 53 coordinates: [ 0.169686200000000, 0.419686200000000, 0.871688970000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 54 coordinates: [ 0.669686200000000, 0.419686200000000, 0.871688970000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 55 coordinates: [ 0.169686200000000, 0.919686200000000, 0.871688970000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 56 coordinates: [ 0.669686200000000, 0.919686200000000, 0.871688970000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 57 coordinates: [ 0.330313800000000, 0.080313800000000, 0.871688970000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 58 coordinates: [ 0.830313800000000, 0.080313800000000, 0.871688970000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 59 coordinates: [ 0.330313800000000, 0.580313800000000, 0.871688970000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 60 coordinates: [ 0.830313800000000, 0.580313800000000, 0.871688970000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 61 coordinates: [ 0.080313800000000, 0.330313800000000, 0.628311030000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 62 coordinates: [ 0.580313800000000, 0.330313800000000, 0.628311030000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 63 coordinates: [ 0.080313800000000, 0.830313800000000, 0.628311030000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 64 coordinates: [ 0.580313800000000, 0.830313800000000, 0.628311030000000 ] mass: 18.998403 reduced_to: 29 - symbol: Pd # 65 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 65 - symbol: Pd # 66 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 65 - symbol: Pd # 67 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 65 - symbol: Pd # 68 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 65 - symbol: Pd # 69 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 69 - symbol: Pd # 70 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 69 - symbol: Pd # 71 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 69 - symbol: Pd # 72 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 69 - symbol: Pd # 73 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 65 - symbol: Pd # 74 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 65 - symbol: Pd # 75 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 65 - symbol: Pd # 76 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 65 - symbol: Pd # 77 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 69 - symbol: Pd # 78 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 69 - symbol: Pd # 79 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 69 - symbol: Pd # 80 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 69 - symbol: Ba # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 85 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 86 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 87 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 88 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 89 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 90 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 91 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 92 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 85born_effective_charge:- # 1 (F) - [ -1.038875260000000, 0.137764650000000, -0.465448470000000 ] - [ 0.137764650000000, -1.038875260000000, 0.465448470000000 ] - [ -0.459849330000000, 0.459849330000000, -1.231917400000000 ]- # 2 (F) - [ -1.038875260000000, 0.137764650000000, 0.465448470000000 ] - [ 0.137764650000000, -1.038875260000000, -0.465448470000000 ] - [ 0.459849330000000, -0.459849330000000, -1.231917400000000 ]- # 3 (F) - [ -1.038875260000000, 0.137764650000000, -0.465448470000000 ] - [ 0.137764650000000, -1.038875260000000, 0.465448470000000 ] - [ -0.459849330000000, 0.459849330000000, -1.231917400000000 ]- # 4 (F) - [ -1.038875260000000, -0.137764650000000, 0.465448470000000 ] - [ -0.137764650000000, -1.038875260000000, 0.465448470000000 ] - [ 0.459849330000000, 0.459849330000000, -1.231917400000000 ]- # 5 (F) - [ -1.038875260000000, 0.137764650000000, 0.465448470000000 ] - [ 0.137764650000000, -1.038875260000000, -0.465448470000000 ] - [ 0.459849330000000, -0.459849330000000, -1.231917400000000 ]- # 6 (F) - [ -1.038875260000000, -0.137764650000000, -0.465448470000000 ] - [ -0.137764650000000, -1.038875260000000, -0.465448470000000 ] - [ -0.459849330000000, -0.459849330000000, -1.231917400000000 ]- # 7 (F) - [ -1.038875260000000, -0.137764650000000, 0.465448470000000 ] - [ -0.137764650000000, -1.038875260000000, 0.465448470000000 ] - [ 0.459849330000000, 0.459849330000000, -1.231917400000000 ]- # 8 (F) - [ -1.038875260000000, -0.137764650000000, -0.465448470000000 ] - [ -0.137764650000000, -1.038875260000000, -0.465448470000000 ] - [ -0.459849330000000, -0.459849330000000, -1.231917400000000 ]- # 9 (Pd) - [ 1.285522660000000, 0.989146510000000, 0.000000000000000 ] - [ 0.989146510000000, 1.285522660000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.235757770000000 ]- # 10 (Pd) - [ 1.285522660000000, -0.989146510000000, 0.000000000000000 ] - [ -0.989146510000000, 1.285522660000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.235757770000000 ]- # 11 (Ba) - [ 2.869978370000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.869978370000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.691911850000000 ]- # 12 (Ba) - [ 2.869978370000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.869978370000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.691911850000000 ]dielectric_constant: - [ 2.757099010000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.757099010000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.883741710000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0584234600000000, 0.0238965800000000, -0.0432217300000000 ] - [ 0.0006726100000000, -0.0000147200000000, 0.0001597500000000 ] - [ -0.0003078100000000, -0.0000151300000000, -0.0001120300000000 ] - [ 0.0002776400000000, -0.0000381200000000, 0.0000438700000000 ] - [ 0.0003152800000000, 0.0000672200000000, -0.0001859900000000 ] - [ 0.0000533200000000, -0.0002150000000000, 0.0000910700000000 ] - [ 0.0000516400000000, -0.0002146200000000, -0.0002550300000000 ] - [ 0.0003192700000000, 0.0023369000000000, 0.0015281500000000 ] - [ -0.0003416800000000, -0.0018914000000000, 0.0021022700000000 ] - [ 0.0004848200000000, 0.0001031300000000, 0.0000324500000000 ] - [ -0.0003488600000000, 0.0001015700000000, -0.0001233000000000 ] - [ 0.0003069200000000, -0.0000769700000000, 0.0001826200000000 ] - [ -0.0007078800000000, 0.0006168000000000, -0.0003143600000000 ] - [ 0.0002344300000000, -0.0001030000000000, 0.0000175300000000 ] - [ -0.0018285600000000, 0.0002500800000000, 0.0009962800000000 ] - [ 0.0005662200000000, 0.0000488700000000, -0.0002365200000000 ] - [ -0.0000210800000000, 0.0003594500000000, 0.0002284000000000 ] - [ 0.0002939600000000, -0.0003553700000000, -0.0001174200000000 ] - [ 0.0027653400000000, -0.0032874600000000, -0.0014426600000000 ] - [ 0.0014672000000000, 0.0003617200000000, -0.0011403200000000 ] - [ 0.0018518500000000, 0.0010657600000000, 0.0002249900000000 ] - [ 0.0018312700000000, -0.0015592700000000, -0.0005569000000000 ] - [ -0.0000435700000000, -0.0002225200000000, -0.0001705100000000 ] - [ -0.0000422000000000, 0.0000110900000000, -0.0001648100000000 ] - [ -0.0009228500000000, -0.0010606300000000, 0.0007264300000000 ] - [ 0.0005496700000000, 0.0002220100000000, -0.0004311100000000 ] - [ -0.0009206900000000, 0.0015684600000000, -0.0010995900000000 ] - [ 0.0005500100000000, -0.0000111600000000, -0.0002192400000000 ] - [ 0.0001401000000000, -0.0002460900000000, -0.0015117200000000 ] - [ 0.0018579500000000, -0.0006137700000000, 0.0013297300000000 ] - [ -0.0000230100000000, -0.0000493700000000, -0.0000529600000000 ] - [ 0.0001342800000000, 0.0001025400000000, 0.0001223400000000 ] - [ 0.0000438000000000, 0.0000515300000000, 0.0000439400000000 ] - [ 0.0002405400000000, -0.0002310300000000, 0.0002269000000000 ] - [ 0.0002422200000000, -0.0002324600000000, 0.0004541600000000 ] - [ 0.0000440400000000, -0.0000336800000000, 0.0001966500000000 ] - [ -0.0048514500000000, 0.0041832100000000, 0.0014259900000000 ] - [ 0.0006124300000000, -0.0001578400000000, -0.0003730600000000 ] - [ -0.0003003200000000, -0.0001602000000000, 0.0000057800000000 ] - [ 0.0002661400000000, -0.0001098000000000, -0.0001092400000000 ] - [ -0.0001015800000000, 0.0001207100000000, -0.0000307200000000 ] - [ 0.0002937100000000, -0.0002643700000000, 0.0000100200000000 ] - [ -0.0031725000000000, -0.0050670100000000, 0.0063186200000000 ] - [ 0.0000086100000000, 0.0001210700000000, -0.0001784400000000 ] - [ 0.0004839500000000, 0.0006145500000000, 0.0003091700000000 ] - [ 0.0004872200000000, 0.0003956900000000, -0.0009001100000000 ] - [ 0.0000870300000000, -0.0002666200000000, 0.0000520900000000 ] - [ 0.0000864700000000, 0.0000112300000000, -0.0000954900000000 ] - [ -0.0004847500000000, 0.0002415500000000, 0.0004771600000000 ] - [ 0.0003502800000000, 0.0000865600000000, -0.0000062800000000 ] - [ -0.0005825300000000, 0.0000845500000000, 0.0004484700000000 ] - [ 0.0002344300000000, -0.0000836700000000, -0.0001112700000000 ] - [ -0.0003195200000000, -0.0000323800000000, -0.0001130700000000 ] - [ 0.0002155600000000, -0.0000103300000000, 0.0000626600000000 ] - [ -0.0004183900000000, 0.0000143000000000, 0.0002487800000000 ] - [ 0.0005427800000000, 0.0001823000000000, 0.0004595200000000 ] - [ -0.0002072900000000, -0.0000127000000000, 0.0004645800000000 ] - [ 0.0000084700000000, 0.0000325100000000, 0.0001196800000000 ] - [ 0.0000405400000000, -0.0001835000000000, 0.0001199300000000 ] - [ 0.0001026500000000, 0.0000099900000000, -0.0000329400000000 ] - [ -0.0008459400000000, -0.0006148300000000, -0.0010225500000000 ] - [ 0.0004692200000000, 0.0002653500000000, 0.0004727200000000 ] - [ -0.0008458300000000, -0.0003933700000000, -0.0002039200000000 ] - [ 0.0004692700000000, -0.0000126600000000, 0.0001395800000000 ] - [ 0.0009780900000000, 0.0008267900000000, -0.0003372800000000 ] - [ -0.0007975400000000, -0.0007202500000000, -0.0007776800000000 ] - [ 0.0001378500000000, 0.0001064700000000, 0.0001082400000000 ] - [ -0.0001895600000000, -0.0001217800000000, -0.0000877700000000 ] - [ 0.0468634800000000, -0.0300851700000000, 0.0347108000000000 ] - [ -0.0007840300000000, 0.0005569300000000, 0.0006831600000000 ] - [ 0.0003438900000000, -0.0001796000000000, -0.0000279700000000 ] - [ -0.0004541500000000, 0.0003826200000000, 0.0000785500000000 ] - [ 0.0007432400000000, 0.0008626700000000, 0.0012443700000000 ] - [ -0.0010279100000000, -0.0009957300000000, -0.0005108300000000 ] - [ 0.0000522100000000, -0.0000278900000000, 0.0008886600000000 ] - [ -0.0003099700000000, 0.0000536500000000, 0.0001023800000000 ] - [ -0.0004001300000000, 0.0004589600000000, -0.0009893300000000 ] - [ -0.0002296900000000, 0.0001574900000000, 0.0001042400000000 ] - [ 0.0007220600000000, -0.0006056000000000, -0.0008593200000000 ] - [ -0.0003954300000000, 0.0003435800000000, -0.0001118700000000 ] - [ 0.0090104800000000, 0.0024721700000000, 0.0047513000000000 ] - [ -0.0023725900000000, 0.0001191200000000, 0.0010985000000000 ] - [ 0.0003434500000000, 0.0004873900000000, -0.0002631900000000 ] - [ -0.0004182900000000, -0.0000917000000000, 0.0001347600000000 ] - [ 0.0058766600000000, 0.0051632300000000, -0.0030738000000000 ] - [ -0.0017118200000000, 0.0007193400000000, -0.0002225400000000 ] - [ 0.0014632400000000, 0.0007620200000000, 0.0008099200000000 ] - [ -0.0010790200000000, -0.0005880100000000, 0.0001198800000000 ] - [ 0.0007762200000000, -0.0011713100000000, -0.0006297900000000 ] - [ -0.0010031300000000, 0.0001595700000000, 0.0001409700000000 ] - [ 0.0011135000000000, 0.0015853900000000, -0.0010235700000000 ] - [ -0.0005629200000000, -0.0000946100000000, -0.0000877200000000 ] - [ 0.0014838000000000, -0.0002470900000000, -0.0001359700000000 ] - [ -0.0021294600000000, -0.0004724000000000, -0.0011968900000000 ] - [ 0.0002838800000000, 0.0004581300000000, 0.0001875900000000 ] - [ -0.0003177800000000, 0.0000393800000000, -0.0001368000000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0583829300000000, -0.0227019900000000, 0.0423095100000000 ] - [ -0.0007012300000000, 0.0000389400000000, -0.0002083100000000 ] - [ 0.0002861800000000, 0.0000385500000000, 0.0000653600000000 ] - [ -0.0003034800000000, 0.0000607300000000, -0.0000908200000000 ] - [ -0.0003520300000000, -0.0000453100000000, 0.0002415200000000 ] - [ -0.0000769800000000, 0.0002399100000000, -0.0000446600000000 ] - [ -0.0000788000000000, 0.0002403900000000, 0.0003052100000000 ] - [ -0.0003480300000000, -0.0023464700000000, -0.0015011600000000 ] - [ 0.0003743400000000, 0.0018860000000000, -0.0020728200000000 ] - [ -0.0004679300000000, -0.0001256600000000, 0.0000121600000000 ] - [ 0.0003754200000000, -0.0001274600000000, 0.0001732500000000 ] - [ -0.0002881700000000, 0.0000538900000000, -0.0001372500000000 ] - [ 0.0006876200000000, -0.0006417500000000, 0.0003623700000000 ] - [ -0.0002603700000000, 0.0000808200000000, 0.0000284900000000 ] - [ 0.0018214400000000, -0.0002697700000000, -0.0009456500000000 ] - [ -0.0005957500000000, -0.0000730000000000, 0.0002847800000000 ] - [ 0.0000420700000000, -0.0003892800000000, -0.0002808000000000 ] - [ -0.0002717100000000, 0.0003341700000000, 0.0000716700000000 ] - [ -0.0027305700000000, 0.0032321900000000, 0.0014419600000000 ] - [ -0.0014603200000000, -0.0003869200000000, 0.0011058900000000 ] - [ -0.0018652700000000, -0.0010828900000000, -0.0002676300000000 ] - [ -0.0018860800000000, 0.0015660200000000, 0.0005204300000000 ] - [ 0.0000185200000000, 0.0001994800000000, 0.0001227000000000 ] - [ 0.0000203400000000, -0.0000346100000000, 0.0001194400000000 ] - [ 0.0009561000000000, 0.0010885400000000, -0.0007766700000000 ] - [ -0.0005316700000000, -0.0002000400000000, 0.0003880500000000 ] - [ 0.0009584100000000, -0.0015570000000000, 0.0010602400000000 ] - [ -0.0005314600000000, 0.0000346700000000, 0.0001734500000000 ] - [ -0.0001193600000000, 0.0002736600000000, 0.0015571900000000 ] - [ -0.0018557200000000, 0.0006450900000000, -0.0012957500000000 ] - [ 0.0000451900000000, 0.0000726100000000, 0.0001010400000000 ] - [ -0.0001122800000000, -0.0000812900000000, -0.0000762000000000 ] - [ -0.0000686700000000, -0.0000289400000000, -0.0000917900000000 ] - [ -0.0002662600000000, 0.0002564200000000, -0.0002766500000000 ] - [ -0.0002647900000000, 0.0002552800000000, -0.0004997400000000 ] - [ -0.0000681100000000, 0.0000579900000000, -0.0002466100000000 ] - [ 0.0048322100000000, -0.0041288800000000, -0.0014235100000000 ] - [ -0.0006410600000000, 0.0001837700000000, 0.0004236200000000 ] - [ 0.0002788900000000, 0.0001811800000000, 0.0000382900000000 ] - [ -0.0002920100000000, 0.0001326000000000, 0.0001565600000000 ] - [ 0.0001240000000000, -0.0001464600000000, 0.0000778000000000 ] - [ -0.0002715500000000, 0.0002406900000000, 0.0000369200000000 ] - [ 0.0031540000000000, 0.0049439300000000, -0.0061406700000000 ] - [ 0.0000146900000000, -0.0001461400000000, 0.0002283300000000 ] - [ -0.0005150200000000, -0.0006411700000000, -0.0002660200000000 ] - [ -0.0005118700000000, -0.0004184600000000, 0.0009500200000000 ] - [ -0.0001106600000000, 0.0002428500000000, -0.0000066800000000 ] - [ -0.0001111500000000, -0.0000356900000000, 0.0001429200000000 ] - [ 0.0005128000000000, -0.0002669000000000, -0.0005299600000000 ] - [ -0.0003304600000000, -0.0001081600000000, -0.0000396500000000 ] - [ 0.0006090500000000, -0.0001100500000000, -0.0004996800000000 ] - [ -0.0002124500000000, 0.0000596100000000, 0.0000637000000000 ] - [ 0.0002977400000000, 0.0000078700000000, 0.0000650200000000 ] - [ -0.0002411700000000, -0.0000133500000000, -0.0001110700000000 ] - [ 0.0003974600000000, -0.0000349200000000, -0.0002954200000000 ] - [ -0.0005703800000000, -0.0002073800000000, -0.0005109700000000 ] - [ 0.0002284600000000, 0.0000367400000000, -0.0005125200000000 ] - [ 0.0000159500000000, -0.0000074500000000, -0.0001704400000000 ] - [ -0.0000173900000000, 0.0002063300000000, -0.0001670500000000 ] - [ -0.0000800000000000, 0.0000129300000000, -0.0000144900000000 ] - [ 0.0008748000000000, 0.0006411900000000, 0.0010750400000000 ] - [ -0.0004499200000000, -0.0002438700000000, -0.0004283900000000 ] - [ 0.0008748600000000, 0.0004209700000000, 0.0002510500000000 ] - [ -0.0004499800000000, 0.0000345100000000, -0.0000943400000000 ] - [ -0.0009817800000000, -0.0008317200000000, 0.0003326700000000 ] - [ 0.0008041500000000, 0.0007256200000000, 0.0007864700000000 ] - [ -0.0001395100000000, -0.0001062900000000, -0.0001104600000000 ] - [ 0.0001913100000000, 0.0001235700000000, 0.0000880800000000 ] - [ -0.0462833000000000, 0.0291481800000000, -0.0335622600000000 ] - [ 0.0007905800000000, -0.0005625600000000, -0.0006898600000000 ] - [ -0.0003497800000000, 0.0001838700000000, 0.0000298000000000 ] - [ 0.0004544400000000, -0.0003836000000000, -0.0000794400000000 ] - [ -0.0007551500000000, -0.0008773000000000, -0.0012574300000000 ] - [ 0.0010358500000000, 0.0010019700000000, 0.0005086000000000 ] - [ -0.0000531800000000, 0.0000292400000000, -0.0008937500000000 ] - [ 0.0003109100000000, -0.0000520300000000, -0.0001027300000000 ] - [ 0.0004014600000000, -0.0004620000000000, 0.0009940700000000 ] - [ 0.0002325500000000, -0.0001622100000000, -0.0001078200000000 ] - [ -0.0007324500000000, 0.0006126500000000, 0.0008691000000000 ] - [ 0.0003953800000000, -0.0003437300000000, 0.0001110300000000 ] - [ -0.0094437700000000, -0.0026941600000000, -0.0050690900000000 ] - [ 0.0023873100000000, -0.0001195400000000, -0.0011054900000000 ] - [ -0.0003481400000000, -0.0004860200000000, 0.0002611700000000 ] - [ 0.0004224800000000, 0.0000946100000000, -0.0001351700000000 ] - [ -0.0059021700000000, -0.0050801200000000, 0.0030141300000000 ] - [ 0.0017242700000000, -0.0007289000000000, 0.0002237800000000 ] - [ -0.0014713000000000, -0.0007733800000000, -0.0008169800000000 ] - [ 0.0010887800000000, 0.0005971500000000, -0.0001224600000000 ] - [ -0.0007800700000000, 0.0011830500000000, 0.0006410400000000 ] - [ 0.0010072000000000, -0.0001627400000000, -0.0001407200000000 ] - [ -0.0011158500000000, -0.0015879100000000, 0.0010261400000000 ] - [ 0.0005658600000000, 0.0000969200000000, 0.0000890400000000 ] - [ -0.0014999200000000, 0.0002448800000000, 0.0001366800000000 ] - [ 0.0021375800000000, 0.0004691700000000, 0.0012000700000000 ] - [ -0.0002873400000000, -0.0004581100000000, -0.0001866700000000 ] - [ 0.0003202600000000, -0.0000377900000000, 0.0001378600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0437706100000000, 0.0437706100000000, -0.0868478400000000 ] - [ 0.0001726900000000, 0.0001005200000000, -0.0001411700000000 ] - [ -0.0001005200000000, -0.0001726900000000, -0.0001411700000000 ] - [ 0.0000565800000000, -0.0000565800000000, -0.0001402900000000 ] - [ -0.0015250100000000, -0.0002030600000000, 0.0010410900000000 ] - [ 0.0002674100000000, -0.0002674100000000, -0.0001799200000000 ] - [ -0.0000790700000000, 0.0000790700000000, -0.0001819900000000 ] - [ 0.0002030600000000, 0.0015250100000000, 0.0010410900000000 ] - [ 0.0020842700000000, -0.0020842700000000, 0.0037265700000000 ] - [ 0.0000225000000000, 0.0001362300000000, -0.0000782600000000 ] - [ -0.0001362300000000, -0.0000225000000000, -0.0000782600000000 ] - [ 0.0001719000000000, -0.0001719000000000, 0.0001677700000000 ] - [ 0.0003263900000000, -0.0013247500000000, 0.0009637000000000 ] - [ -0.0000058900000000, -0.0001115100000000, 0.0000389400000000 ] - [ -0.0009823500000000, 0.0015127400000000, 0.0019884800000000 ] - [ 0.0002488000000000, 0.0000650400000000, -0.0000906500000000 ] - [ -0.0002431300000000, -0.0011321100000000, -0.0011592000000000 ] - [ 0.0001070700000000, -0.0001070700000000, -0.0002887100000000 ] - [ 0.0014425800000000, -0.0014425800000000, -0.0092747000000000 ] - [ 0.0011321100000000, 0.0002431300000000, -0.0011592000000000 ] - [ -0.0005572500000000, 0.0007357200000000, -0.0014673000000000 ] - [ 0.0002405700000000, -0.0010909100000000, -0.0014654100000000 ] - [ -0.0001532000000000, -0.0004213000000000, -0.0004066400000000 ] - [ -0.0001570200000000, -0.0002074900000000, -0.0004055800000000 ] - [ 0.0010909100000000, -0.0002405700000000, -0.0014654100000000 ] - [ 0.0002074900000000, 0.0001570200000000, -0.0004055800000000 ] - [ -0.0007357200000000, 0.0005572500000000, -0.0014673000000000 ] - [ 0.0004213000000000, 0.0001532000000000, -0.0004066400000000 ] - [ -0.0015127400000000, 0.0009823500000000, 0.0019884800000000 ] - [ 0.0013247500000000, -0.0003263900000000, 0.0009637000000000 ] - [ -0.0000650400000000, -0.0002488000000000, -0.0000906500000000 ] - [ 0.0001115100000000, 0.0000058900000000, 0.0000389400000000 ] - [ 0.0002099700000000, -0.0000561900000000, 0.0003862600000000 ] - [ 0.0004626700000000, -0.0004626700000000, 0.0007317200000000 ] - [ 0.0002420800000000, -0.0002420800000000, 0.0007384400000000 ] - [ 0.0000561900000000, -0.0002099700000000, 0.0003862600000000 ] - [ -0.0014198600000000, 0.0014198600000000, 0.0072113600000000 ] - [ 0.0003878500000000, -0.0000044400000000, -0.0002394500000000 ] - [ 0.0000044400000000, -0.0003878500000000, -0.0002394500000000 ] - [ 0.0001222200000000, -0.0001222200000000, -0.0000013400000000 ] - [ -0.0000421400000000, 0.0001907900000000, -0.0001567800000000 ] - [ -0.0000003800000000, 0.0000003800000000, 0.0001219900000000 ] - [ 0.0063267900000000, -0.0063267900000000, 0.0024100000000000 ] - [ -0.0001907900000000, 0.0000421400000000, -0.0001567800000000 ] - [ 0.0009123900000000, 0.0010378800000000, 0.0000227200000000 ] - [ -0.0002968700000000, 0.0002172000000000, 0.0000223300000000 ] - [ 0.0001089800000000, -0.0004640700000000, 0.0000966700000000 ] - [ -0.0000400500000000, -0.0001282900000000, 0.0000958600000000 ] - [ -0.0004916400000000, 0.0004916400000000, 0.0010796800000000 ] - [ -0.0000045100000000, 0.0004634200000000, 0.0005028200000000 ] - [ -0.0004634200000000, 0.0000045100000000, 0.0005028200000000 ] - [ 0.0000997800000000, -0.0000997800000000, 0.0000135800000000 ] - [ -0.0001002300000000, 0.0001334100000000, 0.0003208400000000 ] - [ 0.0000755600000000, -0.0000211100000000, 0.0001118600000000 ] - [ 0.0002589600000000, 0.0004759500000000, 0.0013482300000000 ] - [ 0.0004745000000000, 0.0001311100000000, 0.0004843200000000 ] - [ -0.0004759500000000, -0.0002589600000000, 0.0013482300000000 ] - [ -0.0001334100000000, 0.0001002300000000, 0.0003208400000000 ] - [ -0.0001311100000000, -0.0004745000000000, 0.0004843200000000 ] - [ 0.0000211100000000, -0.0000755600000000, 0.0001118600000000 ] - [ -0.0002172000000000, 0.0002968700000000, 0.0000223300000000 ] - [ 0.0001282900000000, 0.0000400500000000, 0.0000958600000000 ] - [ -0.0010378800000000, -0.0009123900000000, 0.0000227200000000 ] - [ 0.0004640700000000, -0.0001089800000000, 0.0000966700000000 ] - [ 0.0002306500000000, -0.0002306500000000, -0.0031622200000000 ] - [ -0.0005392500000000, -0.0005286300000000, -0.0007494300000000 ] - [ 0.0005286300000000, 0.0005392500000000, -0.0007494300000000 ] - [ -0.0000412900000000, 0.0000412900000000, -0.0001550000000000 ] - [ 0.0344577600000000, -0.0344577600000000, 0.0758835800000000 ] - [ -0.0003281100000000, 0.0003093000000000, 0.0006956200000000 ] - [ -0.0003093000000000, 0.0003281100000000, 0.0006956200000000 ] - [ -0.0001316000000000, 0.0001316000000000, 0.0001605100000000 ] - [ -0.0001065200000000, 0.0001065200000000, 0.0018634100000000 ] - [ -0.0004993500000000, -0.0004756000000000, 0.0008740300000000 ] - [ 0.0004756000000000, 0.0004993500000000, 0.0008740300000000 ] - [ -0.0002280500000000, 0.0002280500000000, 0.0003599800000000 ] - [ -0.0010386800000000, 0.0010386800000000, -0.0019950300000000 ] - [ 0.0003750500000000, -0.0003301300000000, -0.0008072900000000 ] - [ 0.0003301300000000, -0.0003750500000000, -0.0008072900000000 ] - [ -0.0002644600000000, 0.0002644600000000, -0.0003479900000000 ] - [ 0.0031153000000000, 0.0004562800000000, 0.0046028600000000 ] - [ -0.0002739200000000, -0.0012495900000000, 0.0015378800000000 ] - [ -0.0003371300000000, 0.0006421800000000, 0.0004066600000000 ] - [ 0.0003592700000000, 0.0006682900000000, 0.0003233200000000 ] - [ -0.0004562800000000, -0.0031153000000000, 0.0046028600000000 ] - [ -0.0006421800000000, 0.0003371300000000, 0.0004066600000000 ] - [ 0.0012495900000000, 0.0002739200000000, 0.0015378800000000 ] - [ -0.0006682900000000, -0.0003592700000000, 0.0003233200000000 ] - [ -0.0002632300000000, -0.0019236000000000, -0.0019156800000000 ] - [ -0.0002142300000000, -0.0001178000000000, -0.0004298000000000 ] - [ 0.0010841000000000, 0.0024000500000000, -0.0019841100000000 ] - [ -0.0003329200000000, 0.0000911400000000, -0.0003144900000000 ] - [ 0.0019236000000000, 0.0002632300000000, -0.0019156800000000 ] - [ -0.0024000500000000, -0.0010841000000000, -0.0019841100000000 ] - [ 0.0001178000000000, 0.0002142300000000, -0.0004298000000000 ] - [ -0.0000911400000000, 0.0003329200000000, -0.0003144900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0417869400000000, -0.0417869400000000, 0.0844600700000000 ] - [ -0.0001956100000000, -0.0000765000000000, 0.0000943800000000 ] - [ 0.0000765000000000, 0.0001956100000000, 0.0000943800000000 ] - [ -0.0000784800000000, 0.0000784800000000, 0.0000944600000000 ] - [ 0.0015043000000000, 0.0002243400000000, -0.0009968200000000 ] - [ -0.0002923700000000, 0.0002923700000000, 0.0002321500000000 ] - [ 0.0000569100000000, -0.0000569100000000, 0.0002301400000000 ] - [ -0.0002243400000000, -0.0015043000000000, -0.0009968200000000 ] - [ -0.0020914100000000, 0.0020914100000000, -0.0037272400000000 ] - [ 0.0000023200000000, -0.0001601700000000, 0.0001274100000000 ] - [ 0.0001601700000000, -0.0000023200000000, 0.0001274100000000 ] - [ -0.0001478800000000, 0.0001478800000000, -0.0001198100000000 ] - [ -0.0003502000000000, 0.0013008900000000, -0.0009165400000000 ] - [ -0.0000167200000000, 0.0000871500000000, 0.0000091900000000 ] - [ 0.0009595200000000, -0.0015563800000000, -0.0019555900000000 ] - [ -0.0002721400000000, -0.0000887600000000, 0.0001383200000000 ] - [ 0.0002666600000000, 0.0011134700000000, 0.0011206700000000 ] - [ -0.0000818200000000, 0.0000818200000000, 0.0002430800000000 ] - [ -0.0014417100000000, 0.0014417100000000, 0.0091331400000000 ] - [ -0.0011134700000000, -0.0002666600000000, 0.0011206700000000 ] - [ 0.0005199600000000, -0.0007675800000000, 0.0014240800000000 ] - [ -0.0002523500000000, 0.0010688000000000, 0.0014261100000000 ] - [ 0.0001303300000000, 0.0003973600000000, 0.0003593800000000 ] - [ 0.0001359700000000, 0.0001845700000000, 0.0003604000000000 ] - [ -0.0010688000000000, 0.0002523500000000, 0.0014261100000000 ] - [ -0.0001845700000000, -0.0001359700000000, 0.0003604000000000 ] - [ 0.0007675800000000, -0.0005199600000000, 0.0014240800000000 ] - [ -0.0003973600000000, -0.0001303300000000, 0.0003593800000000 ] - [ 0.0015563800000000, -0.0009595200000000, -0.0019555900000000 ] - [ -0.0013008900000000, 0.0003502000000000, -0.0009165400000000 ] - [ 0.0000887600000000, 0.0002721400000000, 0.0001383200000000 ] - [ -0.0000871500000000, 0.0000167200000000, 0.0000091900000000 ] - [ -0.0002335300000000, 0.0000796400000000, -0.0004348700000000 ] - [ -0.0004910100000000, 0.0004910100000000, -0.0007872000000000 ] - [ -0.0002618800000000, 0.0002618800000000, -0.0007809700000000 ] - [ -0.0000796400000000, 0.0002335300000000, -0.0004348700000000 ] - [ 0.0014294000000000, -0.0014294000000000, -0.0070231400000000 ] - [ -0.0004086800000000, 0.0000281600000000, 0.0002845600000000 ] - [ -0.0000281600000000, 0.0004086800000000, 0.0002845600000000 ] - [ -0.0001435300000000, 0.0001435300000000, 0.0000468300000000 ] - [ 0.0000662500000000, -0.0002159400000000, 0.0002035100000000 ] - [ 0.0000261800000000, -0.0000261800000000, -0.0000763800000000 ] - [ -0.0061333000000000, 0.0061333000000000, -0.0023142600000000 ] - [ 0.0002159400000000, -0.0000662500000000, 0.0002035100000000 ] - [ -0.0009375000000000, -0.0010594500000000, 0.0000180600000000 ] - [ 0.0002782500000000, -0.0002376700000000, 0.0000177100000000 ] - [ -0.0001296500000000, 0.0004371000000000, -0.0000509900000000 ] - [ 0.0000188300000000, 0.0001057300000000, -0.0000519500000000 ] - [ 0.0005157900000000, -0.0005157900000000, -0.0011309100000000 ] - [ 0.0000291400000000, -0.0004851200000000, -0.0005498100000000 ] - [ 0.0004851200000000, -0.0000291400000000, -0.0005498100000000 ] - [ -0.0000749000000000, 0.0000749000000000, -0.0000617600000000 ] - [ 0.0000775200000000, -0.0001569100000000, -0.0003693100000000 ] - [ -0.0000983800000000, -0.0000029900000000, -0.0001597800000000 ] - [ -0.0002854700000000, -0.0005013000000000, -0.0013980300000000 ] - [ -0.0004960200000000, -0.0001558900000000, -0.0005311800000000 ] - [ 0.0005013000000000, 0.0002854700000000, -0.0013980300000000 ] - [ 0.0001569100000000, -0.0000775200000000, -0.0003693100000000 ] - [ 0.0001558900000000, 0.0004960200000000, -0.0005311800000000 ] - [ 0.0000029900000000, 0.0000983800000000, -0.0001597800000000 ] - [ 0.0002376700000000, -0.0002782500000000, 0.0000177100000000 ] - [ -0.0001057300000000, -0.0000188300000000, -0.0000519500000000 ] - [ 0.0010594500000000, 0.0009375000000000, 0.0000180600000000 ] - [ -0.0004371000000000, 0.0001296500000000, -0.0000509900000000 ] - [ -0.0002324100000000, 0.0002324100000000, 0.0031735200000000 ] - [ 0.0005392600000000, 0.0005271000000000, 0.0007504600000000 ] - [ -0.0005271000000000, -0.0005392600000000, 0.0007504600000000 ] - [ 0.0000421500000000, -0.0000421500000000, 0.0001545100000000 ] - [ -0.0326073800000000, 0.0326073800000000, -0.0734359100000000 ] - [ 0.0003281800000000, -0.0003118100000000, -0.0006951800000000 ] - [ 0.0003118100000000, -0.0003281800000000, -0.0006951800000000 ] - [ 0.0001315500000000, -0.0001315500000000, -0.0001586800000000 ] - [ 0.0001012700000000, -0.0001012700000000, -0.0018608200000000 ] - [ 0.0005040500000000, 0.0004792200000000, -0.0008657800000000 ] - [ -0.0004792200000000, -0.0005040500000000, -0.0008657800000000 ] - [ 0.0002248300000000, -0.0002248300000000, -0.0003541800000000 ] - [ 0.0010500300000000, -0.0010500300000000, 0.0020077700000000 ] - [ -0.0003762000000000, 0.0003305700000000, 0.0008077500000000 ] - [ -0.0003305700000000, 0.0003762000000000, 0.0008077500000000 ] - [ 0.0002615800000000, -0.0002615800000000, 0.0003458900000000 ] - [ -0.0032897300000000, -0.0005293700000000, -0.0046858200000000 ] - [ 0.0002763200000000, 0.0012451000000000, -0.0015470900000000 ] - [ 0.0003383300000000, -0.0006407700000000, -0.0004131100000000 ] - [ -0.0003615300000000, -0.0006680300000000, -0.0003259100000000 ] - [ 0.0005293700000000, 0.0032897300000000, -0.0046858200000000 ] - [ 0.0006407700000000, -0.0003383300000000, -0.0004131100000000 ] - [ -0.0012451000000000, -0.0002763200000000, -0.0015470900000000 ] - [ 0.0006680300000000, 0.0003615300000000, -0.0003259100000000 ] - [ 0.0002675300000000, 0.0019209000000000, 0.0019282300000000 ] - [ 0.0002134200000000, 0.0001184200000000, 0.0004358200000000 ] - [ -0.0010725500000000, -0.0023848100000000, 0.0019797800000000 ] - [ 0.0003314700000000, -0.0000891600000000, 0.0003168000000000 ] - [ -0.0019209000000000, -0.0002675300000000, 0.0019282300000000 ] - [ 0.0023848100000000, 0.0010725500000000, 0.0019797800000000 ] - [ -0.0001184200000000, -0.0002134200000000, 0.0004358200000000 ] - [ 0.0000891600000000, -0.0003314700000000, 0.0003168000000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0009658100000000, 0.0008424500000000, 0.0002073100000000 ] - [ -0.0008147000000000, 0.0001191700000000, -0.0005630900000000 ] - [ 0.0001246600000000, -0.0007102000000000, 0.0005029300000000 ] - [ -0.0002049300000000, -0.0001098800000000, -0.0000660300000000 ] - [ 0.0000389300000000, -0.0009848900000000, -0.0004545100000000 ] - [ -0.0003236700000000, 0.0000647800000000, 0.0002494200000000 ] - [ 0.0007277700000000, 0.0008787900000000, 0.0001276400000000 ] - [ -0.0010456800000000, -0.0000172800000000, 0.0005234100000000 ] - [ 0.0007664500000000, 0.0008621200000000, -0.0000808700000000 ] - [ -0.0010207000000000, -0.0000399900000000, -0.0004798400000000 ] - [ 0.0000623200000000, -0.0010118400000000, 0.0004991000000000 ] - [ -0.0003004200000000, 0.0000411200000000, -0.0002039700000000 ] - [ 0.0003328800000000, -0.0005723500000000, 0.0003336300000000 ] - [ -0.0004686400000000, -0.0003956400000000, 0.0001547600000000 ] - [ 0.0462649800000000, 0.0289728700000000, -0.0327649200000000 ] - [ -0.0008013000000000, 0.0001685200000000, 0.0003518600000000 ] - [ 0.0001492400000000, -0.0007350900000000, -0.0005514300000000 ] - [ -0.0001794300000000, -0.0001351200000000, 0.0000175300000000 ] - [ 0.0009909600000000, 0.0008164700000000, -0.0002557800000000 ] - [ -0.0007900000000000, 0.0000939300000000, 0.0005148200000000 ] - [ -0.0004141700000000, -0.0004713800000000, -0.0010650400000000 ] - [ -0.0002451600000000, 0.0005975400000000, 0.0003517600000000 ] - [ 0.0007133800000000, -0.0001728600000000, 0.0003057400000000 ] - [ -0.0004104000000000, -0.0003571800000000, -0.0002877200000000 ] - [ 0.0007378700000000, -0.0001472300000000, -0.0003545000000000 ] - [ -0.0003827000000000, -0.0003292200000000, 0.0002365400000000 ] - [ -0.0003903900000000, -0.0004488900000000, 0.0010215800000000 ] - [ -0.0002204000000000, 0.0006210800000000, -0.0003994100000000 ] - [ 0.0468752400000000, 0.0302637800000000, 0.0342923700000000 ] - [ -0.0007758800000000, 0.0001956100000000, -0.0003036200000000 ] - [ 0.0003577000000000, -0.0005469700000000, -0.0002873800000000 ] - [ -0.0004428400000000, -0.0003701400000000, -0.0001072700000000 ] - [ 0.0000389300000000, -0.0009848900000000, 0.0004545100000000 ] - [ -0.0003236700000000, 0.0000647800000000, -0.0002494200000000 ] - [ 0.0007277700000000, 0.0008787900000000, -0.0001276400000000 ] - [ -0.0010456800000000, -0.0000172800000000, -0.0005234100000000 ] - [ 0.0009658100000000, 0.0008424500000000, -0.0002073100000000 ] - [ -0.0008147000000000, 0.0001191700000000, 0.0005630900000000 ] - [ 0.0001246600000000, -0.0007102000000000, -0.0005029300000000 ] - [ -0.0002049300000000, -0.0001098800000000, 0.0000660300000000 ] - [ 0.0001492400000000, -0.0007350900000000, 0.0005514300000000 ] - [ -0.0001794300000000, -0.0001351200000000, -0.0000175300000000 ] - [ 0.0009909600000000, 0.0008164700000000, 0.0002557800000000 ] - [ -0.0007900000000000, 0.0000939300000000, -0.0005148200000000 ] - [ -0.0004141700000000, -0.0004713800000000, 0.0010650400000000 ] - [ -0.0002451600000000, 0.0005975400000000, -0.0003517600000000 ] - [ 0.0007133800000000, -0.0001728600000000, -0.0003057400000000 ] - [ -0.0004104000000000, -0.0003571800000000, 0.0002877200000000 ] - [ 0.0007664500000000, 0.0008621200000000, 0.0000808700000000 ] - [ -0.0010207000000000, -0.0000399900000000, 0.0004798400000000 ] - [ 0.0000623200000000, -0.0010118400000000, -0.0004991000000000 ] - [ -0.0003004200000000, 0.0000411200000000, 0.0002039700000000 ] - [ 0.0003328800000000, -0.0005723500000000, -0.0003336300000000 ] - [ -0.0004686400000000, -0.0003956400000000, -0.0001547600000000 ] - [ 0.0462649800000000, 0.0289728700000000, 0.0327649200000000 ] - [ -0.0008013000000000, 0.0001685200000000, -0.0003518600000000 ] - [ 0.0468752400000000, 0.0302637800000000, -0.0342923700000000 ] - [ -0.0007758800000000, 0.0001956100000000, 0.0003036200000000 ] - [ 0.0003577000000000, -0.0005469700000000, 0.0002873800000000 ] - [ -0.0004428400000000, -0.0003701400000000, 0.0001072700000000 ] - [ 0.0007378700000000, -0.0001472300000000, 0.0003545000000000 ] - [ -0.0003827000000000, -0.0003292200000000, -0.0002365400000000 ] - [ -0.0003903900000000, -0.0004488900000000, -0.0010215800000000 ] - [ -0.0002204000000000, 0.0006210800000000, 0.0003994100000000 ] - [ -0.1947446300000000, -0.1226169400000000, 0.0000000000000000 ] - [ 0.0008963200000000, 0.0004810500000000, 0.0000000000000000 ] - [ 0.0001553800000000, 0.0004818300000000, 0.0000000000000000 ] - [ 0.0007708300000000, 0.0007033300000000, 0.0000000000000000 ] - [ -0.0005281800000000, -0.0000001000000000, 0.0000000000000000 ] - [ 0.0009330400000000, -0.0009397200000000, 0.0000000000000000 ] - [ -0.0009327400000000, 0.0009390900000000, 0.0000000000000000 ] - [ 0.0001357200000000, 0.0000000400000000, 0.0000000000000000 ] - [ -0.0003940600000000, -0.0004781400000000, 0.0000000000000000 ] - [ 0.0008260200000000, 0.0007971400000000, 0.0000000000000000 ] - [ 0.0008294500000000, 0.0008010300000000, 0.0000000000000000 ] - [ -0.0003924600000000, -0.0004769900000000, 0.0000000000000000 ] - [ 0.0008416400000000, -0.0008248500000000, 0.0000000000000000 ] - [ 0.0008492600000000, 0.0008270600000000, 0.0000000000000000 ] - [ 0.0008516700000000, 0.0008334700000000, 0.0000000000000000 ] - [ 0.0008584300000000, -0.0008382100000000, 0.0000000000000000 ] - [ 0.0045800200000000, -0.0024189200000000, -0.0036940000000000 ] - [ 0.0045791600000000, -0.0024029800000000, 0.0036965800000000 ] - [ 0.0000381200000000, 0.0010274700000000, -0.0003201200000000 ] - [ 0.0000380900000000, 0.0010250000000000, 0.0003232500000000 ] - [ -0.0036830200000000, 0.0028900600000000, 0.0019400600000000 ] - [ 0.0013983400000000, 0.0000751100000000, 0.0001554100000000 ] - [ -0.0037058400000000, 0.0029007200000000, -0.0019358900000000 ] - [ 0.0014005000000000, 0.0000768800000000, -0.0001528600000000 ] - [ -0.0036830200000000, 0.0028900600000000, -0.0019400600000000 ] - [ 0.0013983400000000, 0.0000751100000000, -0.0001554100000000 ] - [ -0.0037058400000000, 0.0029007200000000, 0.0019358900000000 ] - [ 0.0014005000000000, 0.0000768800000000, 0.0001528600000000 ] - [ 0.0045800200000000, -0.0024189200000000, 0.0036940000000000 ] - [ 0.0045791600000000, -0.0024029800000000, -0.0036965800000000 ] - [ 0.0000381200000000, 0.0010274700000000, 0.0003201200000000 ] - [ 0.0000380900000000, 0.0010250000000000, -0.0003232500000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0003435200000000, 0.0003435200000000, -0.0031983000000000 ] - [ -0.0007939200000000, -0.0000974800000000, -0.0007741300000000 ] - [ 0.0000974800000000, 0.0007939200000000, -0.0007741300000000 ] - [ -0.0001001300000000, 0.0001001300000000, -0.0001787800000000 ] - [ -0.0009028600000000, -0.0004979500000000, 0.0008917800000000 ] - [ -0.0001163700000000, 0.0001163700000000, 0.0003832000000000 ] - [ -0.0012570000000000, 0.0012570000000000, 0.0018866600000000 ] - [ 0.0004979500000000, 0.0009028600000000, 0.0008917800000000 ] - [ 0.0012570000000000, -0.0012570000000000, 0.0018866600000000 ] - [ -0.0004979500000000, -0.0009028600000000, 0.0008917800000000 ] - [ 0.0009028600000000, 0.0004979500000000, 0.0008917800000000 ] - [ 0.0001163700000000, -0.0001163700000000, 0.0003832000000000 ] - [ 0.0000168900000000, -0.0006985800000000, 0.0007188900000000 ] - [ -0.0000912900000000, -0.0000912900000000, 0.0001826100000000 ] - [ -0.0352490600000000, -0.0352490600000000, 0.0760271000000000 ] - [ -0.0006985800000000, 0.0000168900000000, 0.0007188900000000 ] - [ -0.0000974800000000, -0.0007939200000000, -0.0007741300000000 ] - [ 0.0001001300000000, -0.0001001300000000, -0.0001787800000000 ] - [ 0.0003435200000000, -0.0003435200000000, -0.0031983000000000 ] - [ 0.0007939200000000, 0.0000974800000000, -0.0007741300000000 ] - [ -0.0010028700000000, -0.0010028700000000, -0.0020228600000000 ] - [ 0.0000941900000000, -0.0008761600000000, -0.0008307900000000 ] - [ -0.0008761600000000, 0.0000941900000000, -0.0008307900000000 ] - [ -0.0001248100000000, -0.0001248100000000, -0.0003726900000000 ] - [ 0.0008761600000000, -0.0000941900000000, -0.0008307900000000 ] - [ 0.0001248100000000, 0.0001248100000000, -0.0003726900000000 ] - [ 0.0010028700000000, 0.0010028700000000, -0.0020228600000000 ] - [ -0.0000941900000000, 0.0008761600000000, -0.0008307900000000 ] - [ 0.0352490600000000, 0.0352490600000000, 0.0760271000000000 ] - [ 0.0006985800000000, -0.0000168900000000, 0.0007188900000000 ] - [ -0.0000168900000000, 0.0006985800000000, 0.0007188900000000 ] - [ 0.0000912900000000, 0.0000912900000000, 0.0001826100000000 ] - [ 0.0008796800000000, 0.0005210600000000, 0.0008474800000000 ] - [ 0.0000882600000000, -0.0000882600000000, 0.0003303000000000 ] - [ 0.0012448600000000, -0.0012448600000000, 0.0018381700000000 ] - [ -0.0005210600000000, -0.0008796800000000, 0.0008474800000000 ] - [ 0.0003257200000000, -0.0003257200000000, -0.0031363300000000 ] - [ 0.0007685700000000, 0.0001225500000000, -0.0007250700000000 ] - [ -0.0001225500000000, -0.0007685700000000, -0.0007250700000000 ] - [ 0.0000748200000000, -0.0000748200000000, -0.0001303500000000 ] - [ 0.0001225500000000, 0.0007685700000000, -0.0007250700000000 ] - [ -0.0000748200000000, 0.0000748200000000, -0.0001303500000000 ] - [ -0.0003257200000000, 0.0003257200000000, -0.0031363300000000 ] - [ -0.0007685700000000, -0.0001225500000000, -0.0007250700000000 ] - [ 0.0009787300000000, 0.0009787300000000, -0.0019784500000000 ] - [ -0.0001183400000000, 0.0008519200000000, -0.0007840000000000 ] - [ 0.0008519200000000, -0.0001183400000000, -0.0007840000000000 ] - [ 0.0000973100000000, 0.0000973100000000, -0.0003206800000000 ] - [ -0.0012448600000000, 0.0012448600000000, 0.0018381700000000 ] - [ 0.0005210600000000, 0.0008796800000000, 0.0008474800000000 ] - [ -0.0008796800000000, -0.0005210600000000, 0.0008474800000000 ] - [ -0.0000882600000000, 0.0000882600000000, 0.0003303000000000 ] - [ -0.0000409900000000, 0.0006742500000000, 0.0006715400000000 ] - [ 0.0000655600000000, 0.0000655600000000, 0.0001355700000000 ] - [ 0.0330461600000000, 0.0330461600000000, 0.0732924900000000 ] - [ 0.0006742500000000, -0.0000409900000000, 0.0006715400000000 ] - [ -0.0330461600000000, -0.0330461600000000, 0.0732924900000000 ] - [ -0.0006742500000000, 0.0000409900000000, 0.0006715400000000 ] - [ 0.0000409900000000, -0.0006742500000000, 0.0006715400000000 ] - [ -0.0000655600000000, -0.0000655600000000, 0.0001355700000000 ] - [ -0.0008519200000000, 0.0001183400000000, -0.0007840000000000 ] - [ -0.0000973100000000, -0.0000973100000000, -0.0003206800000000 ] - [ -0.0009787300000000, -0.0009787300000000, -0.0019784500000000 ] - [ 0.0001183400000000, -0.0008519200000000, -0.0007840000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.3173072500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013480000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013480000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003114300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0058623500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013543200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013543200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003156500000000 ] - [ -0.0000009500000000, 0.0000009500000000, 0.0014935900000000 ] - [ -0.0000017100000000, -0.0000017100000000, 0.0019526800000000 ] - [ 0.0000017100000000, 0.0000017100000000, 0.0019526800000000 ] - [ 0.0000009500000000, -0.0000009500000000, 0.0014935900000000 ] - [ -0.0000014300000000, 0.0000014300000000, -0.0027746000000000 ] - [ -0.0000030100000000, -0.0000030100000000, -0.0027750600000000 ] - [ 0.0000030100000000, 0.0000030100000000, -0.0027750600000000 ] - [ 0.0000014300000000, -0.0000014300000000, -0.0027746000000000 ] - [ -0.0072447800000000, 0.0019636900000000, 0.0037220200000000 ] - [ 0.0072447800000000, -0.0019636900000000, 0.0037220200000000 ] - [ -0.0004274200000000, -0.0000910200000000, 0.0000448400000000 ] - [ 0.0004274200000000, 0.0000910200000000, 0.0000448400000000 ] - [ -0.0019636900000000, 0.0072447800000000, 0.0037220200000000 ] - [ 0.0000910200000000, 0.0004274200000000, 0.0000448400000000 ] - [ 0.0019636900000000, -0.0072447800000000, 0.0037220200000000 ] - [ -0.0000910200000000, -0.0004274200000000, 0.0000448400000000 ] - [ 0.0019715200000000, -0.0072284000000000, 0.0037143600000000 ] - [ -0.0000886700000000, -0.0004269400000000, 0.0000429600000000 ] - [ -0.0019715200000000, 0.0072284000000000, 0.0037143600000000 ] - [ 0.0000886700000000, 0.0004269400000000, 0.0000429600000000 ] - [ 0.0072284000000000, -0.0019715200000000, 0.0037143600000000 ] - [ -0.0072284000000000, 0.0019715200000000, 0.0037143600000000 ] - [ 0.0004269400000000, 0.0000886700000000, 0.0000429600000000 ] - [ -0.0004269400000000, -0.0000886700000000, 0.0000429600000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0094614600000000, 0.0052711400000000, 0.0033592400000000 ] - [ -0.0023892800000000, 0.0007774700000000, -0.0003058900000000 ] - [ 0.0003360400000000, 0.0007367000000000, -0.0003617800000000 ] - [ -0.0004336900000000, -0.0005784300000000, 0.0003354000000000 ] - [ -0.0010959800000000, -0.0000820800000000, 0.0006918500000000 ] - [ 0.0014498300000000, 0.0001330700000000, -0.0012213300000000 ] - [ -0.0017312800000000, 0.0005025000000000, 0.0006672900000000 ] - [ 0.0058659300000000, 0.0025217700000000, 0.0004714500000000 ] - [ 0.0059121300000000, 0.0026424300000000, -0.0005142200000000 ] - [ -0.0017042300000000, 0.0004709900000000, -0.0006156800000000 ] - [ 0.0014838600000000, 0.0001052600000000, 0.0012728100000000 ] - [ -0.0010715600000000, -0.0001043800000000, -0.0006439400000000 ] - [ 0.0003360400000000, -0.0007367000000000, 0.0003617800000000 ] - [ -0.0004336900000000, 0.0005784300000000, -0.0003354000000000 ] - [ 0.0094614600000000, -0.0052711400000000, -0.0033592400000000 ] - [ -0.0023892800000000, -0.0007774700000000, 0.0003058900000000 ] - [ -0.0004070000000000, -0.0006062300000000, -0.0003857000000000 ] - [ 0.0003551400000000, 0.0007120300000000, 0.0003136800000000 ] - [ -0.0023693700000000, 0.0007572900000000, 0.0002441500000000 ] - [ 0.0089907300000000, 0.0049782900000000, -0.0030469300000000 ] - [ -0.0017312800000000, -0.0005025000000000, -0.0006672900000000 ] - [ 0.0058659300000000, -0.0025217700000000, -0.0004714500000000 ] - [ -0.0010959800000000, 0.0000820800000000, -0.0006918500000000 ] - [ 0.0014498300000000, -0.0001330700000000, 0.0012213300000000 ] - [ 0.0014838600000000, -0.0001052600000000, -0.0012728100000000 ] - [ -0.0010715600000000, 0.0001043800000000, 0.0006439400000000 ] - [ 0.0059121300000000, -0.0026424300000000, 0.0005142200000000 ] - [ -0.0017042300000000, -0.0004709900000000, 0.0006156800000000 ] - [ -0.0023693700000000, -0.0007572900000000, -0.0002441500000000 ] - [ 0.0089907300000000, -0.0049782900000000, 0.0030469300000000 ] - [ -0.0004070000000000, 0.0006062300000000, 0.0003857000000000 ] - [ 0.0003551400000000, -0.0007120300000000, -0.0003136800000000 ] - [ -0.0005751200000000, 0.0000495000000000, -0.0003543300000000 ] - [ 0.0010957000000000, -0.0004555400000000, 0.0010489600000000 ] - [ -0.0010171500000000, 0.0004719900000000, -0.0002368400000000 ] - [ 0.0007612800000000, -0.0002309000000000, -0.0002935000000000 ] - [ 0.0014844900000000, -0.0011684500000000, -0.0019023000000000 ] - [ -0.0021452100000000, 0.0015990800000000, 0.0024144800000000 ] - [ 0.0002753500000000, 0.0001730100000000, -0.0000947200000000 ] - [ -0.0003324600000000, -0.0000827200000000, 0.0001143600000000 ] - [ -0.0003048100000000, -0.0001091900000000, -0.0000652800000000 ] - [ 0.0002955800000000, 0.0001489900000000, 0.0001416500000000 ] - [ -0.0021228100000000, 0.0015753600000000, -0.0023716100000000 ] - [ 0.0014990000000000, -0.0011865000000000, 0.0019416300000000 ] - [ -0.0010171500000000, -0.0004719900000000, 0.0002368400000000 ] - [ 0.0007612800000000, 0.0002309000000000, 0.0002935000000000 ] - [ -0.0005751200000000, -0.0000495000000000, 0.0003543300000000 ] - [ 0.0010957000000000, 0.0004555400000000, -0.0010489600000000 ] - [ 0.0007948000000000, -0.0002612700000000, 0.0002369900000000 ] - [ -0.0009931100000000, 0.0004442600000000, 0.0001900200000000 ] - [ 0.0011331400000000, -0.0004860000000000, -0.0011078000000000 ] - [ -0.0005528300000000, 0.0000269000000000, 0.0003086600000000 ] - [ 0.0002753500000000, -0.0001730100000000, 0.0000947200000000 ] - [ -0.0003324600000000, 0.0000827200000000, -0.0001143600000000 ] - [ 0.0014844900000000, 0.0011684500000000, 0.0019023000000000 ] - [ -0.0021452100000000, -0.0015990800000000, -0.0024144800000000 ] - [ -0.0021228100000000, -0.0015753600000000, 0.0023716100000000 ] - [ 0.0014990000000000, 0.0011865000000000, -0.0019416300000000 ] - [ -0.0003048100000000, 0.0001091900000000, 0.0000652800000000 ] - [ 0.0002955800000000, -0.0001489900000000, -0.0001416500000000 ] - [ 0.0011331400000000, 0.0004860000000000, 0.0011078000000000 ] - [ -0.0005528300000000, -0.0000269000000000, -0.0003086600000000 ] - [ 0.0007948000000000, 0.0002612700000000, -0.0002369900000000 ] - [ -0.0009931100000000, -0.0004442600000000, -0.0001900200000000 ] - [ 0.0045900600000000, 0.0028899700000000, -0.0072629400000000 ] - [ 0.0045720100000000, 0.0029007600000000, 0.0072115700000000 ] - [ 0.0000369700000000, 0.0000741000000000, -0.0004270700000000 ] - [ 0.0000421500000000, 0.0000775400000000, 0.0004270000000000 ] - [ 0.0045900600000000, -0.0028899700000000, 0.0072629400000000 ] - [ 0.0045720100000000, -0.0029007600000000, -0.0072115700000000 ] - [ 0.0000369700000000, -0.0000741000000000, 0.0004270700000000 ] - [ 0.0000421500000000, -0.0000775400000000, -0.0004270000000000 ] - [ -0.0037045000000000, -0.0024185100000000, -0.0019825400000000 ] - [ 0.0014022900000000, 0.0010278200000000, 0.0000917100000000 ] - [ -0.0036803200000000, -0.0024023300000000, 0.0019512100000000 ] - [ 0.0013988500000000, 0.0010235800000000, -0.0000876800000000 ] - [ -0.0036803200000000, 0.0024023300000000, -0.0019512100000000 ] - [ 0.0013988500000000, -0.0010235800000000, 0.0000876800000000 ] - [ -0.0037045000000000, 0.0024185100000000, 0.0019825400000000 ] - [ 0.0014022900000000, -0.0010278200000000, -0.0000917100000000 ] - [ -0.0754521500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0069989800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0016239000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0015332000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0038583200000000, 0.0074980100000000, -0.0003139000000000 ] - [ 0.0038649100000000, -0.0074427800000000, -0.0003048500000000 ] - [ 0.0038583200000000, -0.0074980100000000, 0.0003139000000000 ] - [ 0.0038649100000000, 0.0074427800000000, 0.0003048500000000 ] - [ 0.0000238700000000, 0.0019808000000000, -0.0001661500000000 ] - [ 0.0000386000000000, -0.0019709900000000, -0.0001668800000000 ] - [ 0.0000238700000000, -0.0019808000000000, 0.0001661500000000 ] - [ 0.0000386000000000, 0.0019709900000000, 0.0001668800000000 ] - [ -0.0051141800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0046683200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007630200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0009691500000000, 0.0000000000000000, 0.0000000000000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0050084000000000, 0.0031040900000000, 0.0046638700000000 ] - [ 0.0010894500000000, -0.0008024100000000, 0.0015217500000000 ] - [ -0.0002745400000000, 0.0002344100000000, 0.0003868000000000 ] - [ 0.0001230900000000, -0.0001101600000000, 0.0003022600000000 ] - [ -0.0001324700000000, 0.0001471600000000, 0.0003467000000000 ] - [ -0.0008241100000000, 0.0011141400000000, 0.0015626100000000 ] - [ 0.0002114600000000, -0.0002495200000000, 0.0004322000000000 ] - [ 0.0029863400000000, 0.0048091300000000, 0.0046224000000000 ] - [ -0.0029863400000000, -0.0048091300000000, 0.0046224000000000 ] - [ -0.0002114600000000, 0.0002495200000000, 0.0004322000000000 ] - [ 0.0008241100000000, -0.0011141400000000, 0.0015626100000000 ] - [ 0.0001324700000000, -0.0001471600000000, 0.0003467000000000 ] - [ 0.0002495200000000, 0.0002114600000000, 0.0004322000000000 ] - [ -0.0001471600000000, -0.0001324700000000, 0.0003467000000000 ] - [ -0.0048091300000000, 0.0029863400000000, 0.0046224000000000 ] - [ -0.0011141400000000, -0.0008241100000000, 0.0015626100000000 ] - [ -0.0001230900000000, 0.0001101600000000, 0.0003022600000000 ] - [ 0.0002745400000000, -0.0002344100000000, 0.0003868000000000 ] - [ -0.0010894500000000, 0.0008024100000000, 0.0015217500000000 ] - [ -0.0050084000000000, -0.0031040900000000, 0.0046638700000000 ] - [ -0.0002344100000000, -0.0002745400000000, 0.0003868000000000 ] - [ -0.0031040900000000, 0.0050084000000000, 0.0046638700000000 ] - [ 0.0001101600000000, 0.0001230900000000, 0.0003022600000000 ] - [ 0.0008024100000000, 0.0010894500000000, 0.0015217500000000 ] - [ -0.0008024100000000, -0.0010894500000000, 0.0015217500000000 ] - [ -0.0001101600000000, -0.0001230900000000, 0.0003022600000000 ] - [ 0.0031040900000000, -0.0050084000000000, 0.0046638700000000 ] - [ 0.0002344100000000, 0.0002745400000000, 0.0003868000000000 ] - [ 0.0011141400000000, 0.0008241100000000, 0.0015626100000000 ] - [ 0.0048091300000000, -0.0029863400000000, 0.0046224000000000 ] - [ 0.0001471600000000, 0.0001324700000000, 0.0003467000000000 ] - [ -0.0002495200000000, -0.0002114600000000, 0.0004322000000000 ] - [ -0.0001008000000000, 0.0001491700000000, -0.0003395200000000 ] - [ -0.0010386000000000, 0.0012106000000000, -0.0020073900000000 ] - [ 0.0001281400000000, -0.0001745700000000, -0.0004569700000000 ] - [ -0.0006472600000000, 0.0001526700000000, -0.0019463300000000 ] - [ 0.0001194600000000, -0.0006227000000000, -0.0018966300000000 ] - [ 0.0011864100000000, -0.0010110400000000, -0.0019572500000000 ] - [ -0.0002006400000000, 0.0001544100000000, -0.0004082700000000 ] - [ 0.0001249000000000, -0.0000755900000000, -0.0002918900000000 ] - [ -0.0001249000000000, 0.0000755900000000, -0.0002918900000000 ] - [ 0.0002006400000000, -0.0001544100000000, -0.0004082700000000 ] - [ -0.0011864100000000, 0.0010110400000000, -0.0019572500000000 ] - [ -0.0001194600000000, 0.0006227000000000, -0.0018966300000000 ] - [ -0.0001544100000000, -0.0002006400000000, -0.0004082700000000 ] - [ 0.0006227000000000, 0.0001194600000000, -0.0018966300000000 ] - [ 0.0000755900000000, 0.0001249000000000, -0.0002918900000000 ] - [ 0.0010110400000000, 0.0011864100000000, -0.0019572500000000 ] - [ 0.0006472600000000, -0.0001526700000000, -0.0019463300000000 ] - [ -0.0001281400000000, 0.0001745700000000, -0.0004569700000000 ] - [ 0.0010386000000000, -0.0012106000000000, -0.0020073900000000 ] - [ 0.0001008000000000, -0.0001491700000000, -0.0003395200000000 ] - [ 0.0001745700000000, 0.0001281400000000, -0.0004569700000000 ] - [ -0.0001491700000000, -0.0001008000000000, -0.0003395200000000 ] - [ -0.0001526700000000, -0.0006472600000000, -0.0019463300000000 ] - [ -0.0012106000000000, -0.0010386000000000, -0.0020073900000000 ] - [ 0.0012106000000000, 0.0010386000000000, -0.0020073900000000 ] - [ 0.0001526700000000, 0.0006472600000000, -0.0019463300000000 ] - [ 0.0001491700000000, 0.0001008000000000, -0.0003395200000000 ] - [ -0.0001745700000000, -0.0001281400000000, -0.0004569700000000 ] - [ -0.0010110400000000, -0.0011864100000000, -0.0019572500000000 ] - [ -0.0000755900000000, -0.0001249000000000, -0.0002918900000000 ] - [ -0.0006227000000000, -0.0001194600000000, -0.0018966300000000 ] - [ 0.0001544100000000, 0.0002006400000000, -0.0004082700000000 ] - [ -0.0036930300000000, -0.0019422800000000, 0.0037285400000000 ] - [ 0.0036930300000000, 0.0019422800000000, 0.0037285400000000 ] - [ -0.0003209700000000, -0.0001534500000000, 0.0000450700000000 ] - [ 0.0003209700000000, 0.0001534500000000, 0.0000450700000000 ] - [ 0.0036984900000000, -0.0019348000000000, 0.0037084500000000 ] - [ -0.0036984900000000, 0.0019348000000000, 0.0037084500000000 ] - [ 0.0003224900000000, -0.0001549100000000, 0.0000413400000000 ] - [ -0.0003224900000000, 0.0001549100000000, 0.0000413400000000 ] - [ 0.0019348000000000, 0.0036984900000000, 0.0037084500000000 ] - [ 0.0001549100000000, 0.0003224900000000, 0.0000413400000000 ] - [ -0.0019348000000000, -0.0036984900000000, 0.0037084500000000 ] - [ -0.0001549100000000, -0.0003224900000000, 0.0000413400000000 ] - [ 0.0019422800000000, -0.0036930300000000, 0.0037285400000000 ] - [ 0.0001534500000000, -0.0003209700000000, 0.0000450700000000 ] - [ -0.0019422800000000, 0.0036930300000000, 0.0037285400000000 ] - [ -0.0001534500000000, 0.0003209700000000, 0.0000450700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0482786200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025295800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025295800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006946900000000 ] - [ -0.0003182400000000, 0.0003001000000000, -0.0044133400000000 ] - [ -0.0003001000000000, -0.0003182400000000, -0.0044133400000000 ] - [ 0.0003001000000000, 0.0003182400000000, -0.0044133400000000 ] - [ 0.0003182400000000, -0.0003001000000000, -0.0044133400000000 ] - [ 0.0001688900000000, -0.0001646100000000, 0.0025797000000000 ] - [ 0.0001646100000000, 0.0001688900000000, 0.0025797000000000 ] - [ -0.0001646100000000, -0.0001688900000000, 0.0025797000000000 ] - [ -0.0001688900000000, 0.0001646100000000, 0.0025797000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0076362200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023985400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023985400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007026800000000 ]