# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1a652edb-c3ab-4dcd-8bf2-ad177a050820/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 Li3NbS4 / I-43m (217) / materials id 769032](https://mdr.nims.go.jp/datasets/5315b59c-78b0-4eed-bb53-f847f73612a0) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "I-43m" number: 217 Hall_symbol: "I -4 2 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -5.098782565000000, 5.098782565000000, 5.098782565000000 ] # a - [ 5.098782565000000, -5.098782565000000, 5.098782565000000 ] # b - [ 5.098782565000000, 5.098782565000000, -5.098782565000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.500965360000000, 0.237766920000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.500965360000000, 0.000000000000000, 0.237766920000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.762233080000000, 0.263198440000000, 0.762233080000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.736801560000000, 0.499034640000000, 0.499034640000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.762233080000000, 0.762233080000000, 0.263198440000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.237766920000000, 0.500965360000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.499034640000000, 0.499034640000000, 0.736801560000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.500965360000000, 0.237766920000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.237766920000000, 0.500965360000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.499034640000000, 0.736801560000000, 0.499034640000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.237766920000000, 0.000000000000000, 0.500965360000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.263198440000000, 0.762233080000000, 0.762233080000000 ] mass: 6.941000 - symbol: Nb # 13 coordinates: [ 0.717614540000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 - symbol: Nb # 14 coordinates: [ 0.282385460000000, 0.282385460000000, 0.282385460000000 ] mass: 92.906380 - symbol: Nb # 15 coordinates: [ 0.000000000000000, 0.717614540000000, 0.000000000000000 ] mass: 92.906380 - symbol: Nb # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.717614540000000 ] mass: 92.906380 - symbol: S # 17 coordinates: [ 0.760245600000000, 0.247135680000000, 0.247135680000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.752864320000000, 0.513109920000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.228495720000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.000000000000000, 0.228495720000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.228495720000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.486890080000000, 0.486890080000000, 0.239754400000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.486890080000000, 0.239754400000000, 0.486890080000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.513109920000000, 0.000000000000000, 0.752864320000000 ] mass: 32.065000 - symbol: S # 25 coordinates: [ 0.000000000000000, 0.513109920000000, 0.752864320000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.239754400000000, 0.486890080000000, 0.486890080000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.247135680000000, 0.760245600000000, 0.247135680000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.752864320000000, 0.000000000000000, 0.513109920000000 ] mass: 32.065000 - symbol: S # 29 coordinates: [ 0.247135680000000, 0.247135680000000, 0.760245600000000 ] mass: 32.065000 - symbol: S # 30 coordinates: [ 0.771504280000000, 0.771504280000000, 0.771504280000000 ] mass: 32.065000 - symbol: S # 31 coordinates: [ 0.513109920000000, 0.752864320000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 32 coordinates: [ 0.000000000000000, 0.752864320000000, 0.513109920000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.098062624484557, 0.098062624484557 ] # a* - [ 0.098062624484557, 0.000000000000000, 0.098062624484557 ] # b* - [ 0.098062624484557, 0.098062624484557, 0.000000000000000 ] # c*unit_cell: lattice: - [ 10.197565129999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.197565129999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.197565129999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.869366140000000, 0.368400780000000, 0.631599220000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.868400780000000, 0.369366140000000, 0.131599220000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.131599220000000, 0.630633860000000, 0.131599220000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.130633860000000, 0.368400780000000, 0.368400780000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.131599220000000, 0.131599220000000, 0.630633860000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.131599220000000, 0.868400780000000, 0.369366140000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.368400780000000, 0.368400780000000, 0.130633860000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.368400780000000, 0.631599220000000, 0.869366140000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.369366140000000, 0.131599220000000, 0.868400780000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.368400780000000, 0.130633860000000, 0.368400780000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.631599220000000, 0.869366140000000, 0.368400780000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.630633860000000, 0.131599220000000, 0.131599220000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.369366140000000, 0.868400780000000, 0.131599220000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.368400780000000, 0.869366140000000, 0.631599220000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 15 coordinates: [ 0.631599220000000, 0.130633860000000, 0.631599220000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 16 coordinates: [ 0.630633860000000, 0.868400780000000, 0.868400780000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 17 coordinates: [ 0.631599220000000, 0.631599220000000, 0.130633860000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 18 coordinates: [ 0.631599220000000, 0.368400780000000, 0.869366140000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 19 coordinates: [ 0.868400780000000, 0.868400780000000, 0.630633860000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 20 coordinates: [ 0.868400780000000, 0.131599220000000, 0.369366140000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 21 coordinates: [ 0.869366140000000, 0.631599220000000, 0.368400780000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 22 coordinates: [ 0.868400780000000, 0.630633860000000, 0.868400780000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 23 coordinates: [ 0.131599220000000, 0.369366140000000, 0.868400780000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 24 coordinates: [ 0.130633860000000, 0.631599220000000, 0.631599220000000 ] mass: 6.941000 reduced_to: 12 - symbol: Nb # 25 coordinates: [ 0.641192730000000, 0.358807270000000, 0.358807270000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 26 coordinates: [ 0.141192730000000, 0.141192730000000, 0.141192730000000 ] mass: 92.906380 reduced_to: 26 - symbol: Nb # 27 coordinates: [ 0.358807270000000, 0.641192730000000, 0.358807270000000 ] mass: 92.906380 reduced_to: 27 - symbol: Nb # 28 coordinates: [ 0.358807270000000, 0.358807270000000, 0.641192730000000 ] mass: 92.906380 reduced_to: 28 - symbol: Nb # 29 coordinates: [ 0.141192730000000, 0.858807270000000, 0.858807270000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 30 coordinates: [ 0.641192730000000, 0.641192730000000, 0.641192730000000 ] mass: 92.906380 reduced_to: 26 - symbol: Nb # 31 coordinates: [ 0.858807270000000, 0.141192730000000, 0.858807270000000 ] mass: 92.906380 reduced_to: 27 - symbol: Nb # 32 coordinates: [ 0.858807270000000, 0.858807270000000, 0.141192730000000 ] mass: 92.906380 reduced_to: 28 - symbol: S # 33 coordinates: [ 0.867012880000000, 0.380122800000000, 0.380122800000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.380122800000000, 0.619877200000000, 0.132987120000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 35 coordinates: [ 0.885752140000000, 0.114247860000000, 0.114247860000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.114247860000000, 0.885752140000000, 0.114247860000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 37 coordinates: [ 0.114247860000000, 0.114247860000000, 0.885752140000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.119877200000000, 0.119877200000000, 0.367012880000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 39 coordinates: [ 0.119877200000000, 0.367012880000000, 0.119877200000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.619877200000000, 0.132987120000000, 0.380122800000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 41 coordinates: [ 0.632987120000000, 0.119877200000000, 0.880122800000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.367012880000000, 0.119877200000000, 0.119877200000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 43 coordinates: [ 0.380122800000000, 0.867012880000000, 0.380122800000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.880122800000000, 0.632987120000000, 0.119877200000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 45 coordinates: [ 0.380122800000000, 0.380122800000000, 0.867012880000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.385752140000000, 0.385752140000000, 0.385752140000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 47 coordinates: [ 0.119877200000000, 0.880122800000000, 0.632987120000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.132987120000000, 0.380122800000000, 0.619877200000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 49 coordinates: [ 0.367012880000000, 0.880122800000000, 0.880122800000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 50 coordinates: [ 0.880122800000000, 0.119877200000000, 0.632987120000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 51 coordinates: [ 0.385752140000000, 0.614247860000000, 0.614247860000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 52 coordinates: [ 0.614247860000000, 0.385752140000000, 0.614247860000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 53 coordinates: [ 0.614247860000000, 0.614247860000000, 0.385752140000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 54 coordinates: [ 0.619877200000000, 0.619877200000000, 0.867012880000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 55 coordinates: [ 0.619877200000000, 0.867012880000000, 0.619877200000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 56 coordinates: [ 0.119877200000000, 0.632987120000000, 0.880122800000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 57 coordinates: [ 0.132987120000000, 0.619877200000000, 0.380122800000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 58 coordinates: [ 0.867012880000000, 0.619877200000000, 0.619877200000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 59 coordinates: [ 0.880122800000000, 0.367012880000000, 0.880122800000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 60 coordinates: [ 0.380122800000000, 0.132987120000000, 0.619877200000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 61 coordinates: [ 0.880122800000000, 0.880122800000000, 0.367012880000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 62 coordinates: [ 0.885752140000000, 0.885752140000000, 0.885752140000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 63 coordinates: [ 0.619877200000000, 0.380122800000000, 0.132987120000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 64 coordinates: [ 0.632987120000000, 0.880122800000000, 0.119877200000000 ] mass: 32.065000 reduced_to: 48supercell: lattice: - [ 10.197565129999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.197565129999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.197565129999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.869366140000000, 0.368400780000000, 0.631599220000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.868400780000000, 0.369366140000000, 0.131599220000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.131599220000000, 0.630633860000000, 0.131599220000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.130633860000000, 0.368400780000000, 0.368400780000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.131599220000000, 0.131599220000000, 0.630633860000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.131599220000000, 0.868400780000000, 0.369366140000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.368400780000000, 0.368400780000000, 0.130633860000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.368400780000000, 0.631599220000000, 0.869366140000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.369366140000000, 0.131599220000000, 0.868400780000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.368400780000000, 0.130633860000000, 0.368400780000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.631599220000000, 0.869366140000000, 0.368400780000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.630633860000000, 0.131599220000000, 0.131599220000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.369366140000000, 0.868400780000000, 0.131599220000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.368400780000000, 0.869366140000000, 0.631599220000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 15 coordinates: [ 0.631599220000000, 0.130633860000000, 0.631599220000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 16 coordinates: [ 0.630633860000000, 0.868400780000000, 0.868400780000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 17 coordinates: [ 0.631599220000000, 0.631599220000000, 0.130633860000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 18 coordinates: [ 0.631599220000000, 0.368400780000000, 0.869366140000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 19 coordinates: [ 0.868400780000000, 0.868400780000000, 0.630633860000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 20 coordinates: [ 0.868400780000000, 0.131599220000000, 0.369366140000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 21 coordinates: [ 0.869366140000000, 0.631599220000000, 0.368400780000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 22 coordinates: [ 0.868400780000000, 0.630633860000000, 0.868400780000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 23 coordinates: [ 0.131599220000000, 0.369366140000000, 0.868400780000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 24 coordinates: [ 0.130633860000000, 0.631599220000000, 0.631599220000000 ] mass: 6.941000 reduced_to: 12 - symbol: Nb # 25 coordinates: [ 0.641192730000000, 0.358807270000000, 0.358807270000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 26 coordinates: [ 0.141192730000000, 0.141192730000000, 0.141192730000000 ] mass: 92.906380 reduced_to: 26 - symbol: Nb # 27 coordinates: [ 0.358807270000000, 0.641192730000000, 0.358807270000000 ] mass: 92.906380 reduced_to: 27 - symbol: Nb # 28 coordinates: [ 0.358807270000000, 0.358807270000000, 0.641192730000000 ] mass: 92.906380 reduced_to: 28 - symbol: Nb # 29 coordinates: [ 0.141192730000000, 0.858807270000000, 0.858807270000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 30 coordinates: [ 0.641192730000000, 0.641192730000000, 0.641192730000000 ] mass: 92.906380 reduced_to: 26 - symbol: Nb # 31 coordinates: [ 0.858807270000000, 0.141192730000000, 0.858807270000000 ] mass: 92.906380 reduced_to: 27 - symbol: Nb # 32 coordinates: [ 0.858807270000000, 0.858807270000000, 0.141192730000000 ] mass: 92.906380 reduced_to: 28 - symbol: S # 33 coordinates: [ 0.867012880000000, 0.380122800000000, 0.380122800000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.380122800000000, 0.619877200000000, 0.132987120000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 35 coordinates: [ 0.885752140000000, 0.114247860000000, 0.114247860000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.114247860000000, 0.885752140000000, 0.114247860000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 37 coordinates: [ 0.114247860000000, 0.114247860000000, 0.885752140000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.119877200000000, 0.119877200000000, 0.367012880000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 39 coordinates: [ 0.119877200000000, 0.367012880000000, 0.119877200000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.619877200000000, 0.132987120000000, 0.380122800000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 41 coordinates: [ 0.632987120000000, 0.119877200000000, 0.880122800000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.367012880000000, 0.119877200000000, 0.119877200000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 43 coordinates: [ 0.380122800000000, 0.867012880000000, 0.380122800000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.880122800000000, 0.632987120000000, 0.119877200000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 45 coordinates: [ 0.380122800000000, 0.380122800000000, 0.867012880000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.385752140000000, 0.385752140000000, 0.385752140000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 47 coordinates: [ 0.119877200000000, 0.880122800000000, 0.632987120000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.132987120000000, 0.380122800000000, 0.619877200000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 49 coordinates: [ 0.367012880000000, 0.880122800000000, 0.880122800000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 50 coordinates: [ 0.880122800000000, 0.119877200000000, 0.632987120000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 51 coordinates: [ 0.385752140000000, 0.614247860000000, 0.614247860000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 52 coordinates: [ 0.614247860000000, 0.385752140000000, 0.614247860000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 53 coordinates: [ 0.614247860000000, 0.614247860000000, 0.385752140000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 54 coordinates: [ 0.619877200000000, 0.619877200000000, 0.867012880000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 55 coordinates: [ 0.619877200000000, 0.867012880000000, 0.619877200000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 56 coordinates: [ 0.119877200000000, 0.632987120000000, 0.880122800000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 57 coordinates: [ 0.132987120000000, 0.619877200000000, 0.380122800000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 58 coordinates: [ 0.867012880000000, 0.619877200000000, 0.619877200000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 59 coordinates: [ 0.880122800000000, 0.367012880000000, 0.880122800000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 60 coordinates: [ 0.380122800000000, 0.132987120000000, 0.619877200000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 61 coordinates: [ 0.880122800000000, 0.880122800000000, 0.367012880000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 62 coordinates: [ 0.885752140000000, 0.885752140000000, 0.885752140000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 63 coordinates: [ 0.619877200000000, 0.380122800000000, 0.132987120000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 64 coordinates: [ 0.632987120000000, 0.880122800000000, 0.119877200000000 ] mass: 32.065000 reduced_to: 48displacements:- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001673300000000, -0.0203119200000000, 0.0011171400000000 ] - [ 0.0002053800000000, 0.0001442600000000, -0.0007540500000000 ] - [ -0.0002116600000000, 0.0000243900000000, -0.0001815400000000 ] - [ -0.0000208200000000, -0.0001670900000000, -0.0000515500000000 ] - [ -0.0011026800000000, -0.0000051100000000, 0.0000834400000000 ] - [ -0.0001877100000000, 0.0002771200000000, -0.0000652500000000 ] - [ 0.0000124600000000, -0.0000736000000000, 0.0000077500000000 ] - [ -0.0001796300000000, -0.0000442900000000, -0.0000248100000000 ] - [ 0.0000279500000000, -0.0001456000000000, 0.0002118400000000 ] - [ 0.0000047500000000, 0.0000182700000000, -0.0000380600000000 ] - [ -0.0000074900000000, 0.0000709100000000, -0.0001740700000000 ] - [ 0.0000456500000000, -0.0001235700000000, -0.0003446900000000 ] - [ -0.0000586400000000, 0.0002468400000000, -0.0001699000000000 ] - [ -0.0003224700000000, -0.0000344200000000, -0.0000075200000000 ] - [ 0.0011466400000000, 0.0005043700000000, 0.0002494500000000 ] - [ 0.0001337500000000, 0.0005162800000000, 0.0003410200000000 ] - [ 0.0000412900000000, -0.0000406200000000, 0.0001005900000000 ] - [ 0.0002333600000000, -0.0004170000000000, 0.0001430100000000 ] - [ 0.0007619500000000, 0.0015936500000000, 0.0002761600000000 ] - [ 0.0002583800000000, -0.0000152800000000, 0.0007552500000000 ] - [ 0.0000178200000000, 0.0000666000000000, -0.0007643300000000 ] - [ 0.0004634900000000, 0.0001567100000000, 0.0011187000000000 ] - [ -0.0004515300000000, -0.0002064200000000, 0.0002489600000000 ] - [ 0.0007174700000000, 0.0002792400000000, 0.0000557000000000 ] - [ -0.0002089700000000, -0.0004894200000000, -0.0007978400000000 ] - [ -0.0004183600000000, 0.0001911700000000, -0.0001772900000000 ] - [ 0.0000181900000000, -0.0001105200000000, -0.0001896900000000 ] - [ -0.0004805000000000, 0.0002192600000000, -0.0001950400000000 ] - [ -0.0007005500000000, 0.0006888200000000, -0.0001378900000000 ] - [ -0.0087809300000000, 0.0012335500000000, 0.0006526500000000 ] - [ 0.0007090500000000, -0.0006440000000000, -0.0101589700000000 ] - [ -0.0000140900000000, 0.0000967000000000, -0.0005994500000000 ] - [ 0.0001208100000000, 0.0002690800000000, -0.0005790300000000 ] - [ 0.0000135900000000, 0.0000577300000000, 0.0001255200000000 ] - [ 0.0000516500000000, 0.0001708300000000, 0.0009978000000000 ] - [ 0.0003578800000000, -0.0003514900000000, 0.0003350900000000 ] - [ 0.0005617500000000, -0.0000504800000000, 0.0001629600000000 ] - [ 0.0002453300000000, -0.0000162700000000, 0.0000623600000000 ] - [ 0.0003078900000000, 0.0000026600000000, 0.0002101100000000 ] - [ -0.0000619200000000, 0.0002651100000000, -0.0001033900000000 ] - [ -0.0011273400000000, -0.0000560000000000, 0.0003128600000000 ] - [ 0.0002673200000000, -0.0000212100000000, 0.0000705700000000 ] - [ 0.0000887800000000, -0.0000006900000000, 0.0001196500000000 ] - [ -0.0000955400000000, -0.0000287800000000, 0.0001200700000000 ] - [ 0.0000393000000000, 0.0001621900000000, -0.0000863500000000 ] - [ 0.0001153600000000, -0.0000157500000000, 0.0001831100000000 ] - [ 0.0001566100000000, -0.0003061500000000, -0.0000392400000000 ] - [ 0.0005639700000000, 0.0004427900000000, 0.0001744500000000 ] - [ 0.0005041000000000, -0.0001704800000000, -0.0000749500000000 ] - [ -0.0007259000000000, 0.0072920000000000, 0.0041756000000000 ] - [ 0.0004567800000000, 0.0007168500000000, 0.0003187300000000 ] - [ 0.0000926400000000, 0.0008365600000000, 0.0004212700000000 ] - [ 0.0004164300000000, 0.0004085500000000, 0.0002776200000000 ] - [ 0.0002920900000000, 0.0000482700000000, -0.0009685000000000 ] - [ 0.0008368600000000, -0.0020301400000000, -0.0000205700000000 ] - [ -0.0000115300000000, -0.0005128600000000, -0.0001313900000000 ] - [ -0.0000947600000000, 0.0000390800000000, 0.0001799800000000 ] - [ 0.0049232100000000, 0.0072473600000000, -0.0006542600000000 ] - [ 0.0002139600000000, 0.0034431000000000, 0.0025927100000000 ] - [ 0.0000074100000000, 0.0000559300000000, -0.0000650500000000 ] - [ -0.0000213000000000, -0.0002853300000000, 0.0005252500000000 ] - [ -0.0000394000000000, -0.0009348900000000, 0.0003065300000000 ] - [ -0.0000896900000000, 0.0000322000000000, 0.0004040000000000 ] - [ -0.0001852100000000, -0.0002090600000000, 0.0001167700000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002389300000000, 0.0206599700000000, -0.0013462700000000 ] - [ -0.0000380600000000, -0.0002555400000000, 0.0005925400000000 ] - [ 0.0000511300000000, 0.0000652600000000, 0.0000274100000000 ] - [ 0.0000913800000000, 0.0003443800000000, 0.0002371000000000 ] - [ 0.0009510600000000, -0.0001412900000000, 0.0000093800000000 ] - [ 0.0000213000000000, -0.0001109500000000, -0.0000325000000000 ] - [ 0.0001706900000000, 0.0002493200000000, 0.0000583900000000 ] - [ 0.0003655700000000, -0.0001435400000000, -0.0000511900000000 ] - [ -0.0001264700000000, -0.0000065100000000, -0.0000457700000000 ] - [ 0.0001719900000000, 0.0000605600000000, 0.0002134200000000 ] - [ -0.0001831100000000, -0.0001423100000000, 0.0003673000000000 ] - [ 0.0000492600000000, -0.0000344300000000, 0.0001815800000000 ] - [ -0.0000427000000000, -0.0000657700000000, -0.0000022100000000 ] - [ 0.0005176100000000, -0.0000330100000000, -0.0001725900000000 ] - [ -0.0013360400000000, -0.0004508400000000, -0.0004210200000000 ] - [ -0.0000130400000000, -0.0003496800000000, -0.0001861400000000 ] - [ -0.0002227900000000, -0.0001424300000000, -0.0000446000000000 ] - [ -0.0004294000000000, 0.0006060900000000, -0.0001802000000000 ] - [ -0.0005881600000000, -0.0014157300000000, -0.0001570300000000 ] - [ -0.0000826000000000, -0.0001536100000000, -0.0008558500000000 ] - [ -0.0000880900000000, -0.0002639400000000, 0.0009576000000000 ] - [ -0.0002863700000000, -0.0000427900000000, -0.0009376400000000 ] - [ 0.0002922800000000, 0.0000997800000000, -0.0000918200000000 ] - [ -0.0006446500000000, -0.0004688300000000, -0.0002395200000000 ] - [ 0.0000723100000000, 0.0005489000000000, 0.0008211500000000 ] - [ 0.0002165300000000, -0.0003327700000000, -0.0000052900000000 ] - [ 0.0000416500000000, -0.0000540200000000, 0.0002517500000000 ] - [ 0.0005044700000000, -0.0001660100000000, 0.0000522400000000 ] - [ 0.0005215400000000, -0.0006347200000000, 0.0001477300000000 ] - [ 0.0085944700000000, -0.0013161800000000, -0.0007690700000000 ] - [ -0.0006673900000000, 0.0004502600000000, 0.0102895600000000 ] - [ 0.0000135400000000, -0.0000635900000000, 0.0004521900000000 ] - [ 0.0000102100000000, -0.0003425500000000, 0.0005622500000000 ] - [ -0.0000720600000000, 0.0000380100000000, -0.0002126400000000 ] - [ -0.0002314600000000, 0.0001948800000000, -0.0006081000000000 ] - [ 0.0000215800000000, 0.0001778900000000, 0.0000120800000000 ] - [ -0.0001549100000000, 0.0003950600000000, -0.0003419100000000 ] - [ -0.0001882700000000, 0.0000746400000000, -0.0000707600000000 ] - [ -0.0002679900000000, -0.0000386800000000, -0.0001528500000000 ] - [ 0.0001334600000000, -0.0003470300000000, 0.0000433200000000 ] - [ 0.0009939700000000, 0.0001135300000000, -0.0003555200000000 ] - [ -0.0002543000000000, 0.0000522600000000, -0.0000062000000000 ] - [ -0.0001414700000000, 0.0001629600000000, -0.0001868400000000 ] - [ 0.0000526500000000, -0.0000711100000000, -0.0000815200000000 ] - [ -0.0001144000000000, -0.0002256700000000, 0.0002101100000000 ] - [ -0.0004007600000000, -0.0003007400000000, -0.0004479700000000 ] - [ -0.0000883000000000, 0.0002181500000000, -0.0000485900000000 ] - [ -0.0006627600000000, -0.0004730500000000, -0.0000975500000000 ] - [ -0.0003559900000000, 0.0001365600000000, 0.0000548300000000 ] - [ 0.0006907600000000, -0.0077560800000000, -0.0043237500000000 ] - [ -0.0007280100000000, -0.0004178100000000, 0.0000073700000000 ] - [ 0.0002275800000000, -0.0010817500000000, -0.0001336400000000 ] - [ -0.0001037200000000, -0.0001205200000000, -0.0005061700000000 ] - [ -0.0002215300000000, 0.0000021700000000, 0.0010469700000000 ] - [ -0.0007860100000000, 0.0021071100000000, 0.0000574200000000 ] - [ 0.0000556500000000, 0.0004011300000000, 0.0000498100000000 ] - [ -0.0000192200000000, 0.0000304000000000, -0.0002018700000000 ] - [ -0.0047861700000000, -0.0067346000000000, 0.0007058500000000 ] - [ -0.0002360800000000, -0.0032800200000000, -0.0027098900000000 ] - [ -0.0000616700000000, -0.0001256400000000, 0.0001399100000000 ] - [ -0.0000121200000000, 0.0002632000000000, -0.0003982000000000 ] - [ -0.0002399100000000, 0.0005744900000000, -0.0006148500000000 ] - [ 0.0001776200000000, -0.0000980600000000, -0.0004707300000000 ] - [ 0.0001046400000000, 0.0001748400000000, -0.0000410300000000 ]- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0099472600000000, 0.0002787600000000, -0.0002787600000000 ] - [ 0.0002955500000000, 0.0000011800000000, 0.0001208000000000 ] - [ -0.0001099800000000, 0.0000318000000000, -0.0000667200000000 ] - [ 0.0001650900000000, 0.0001459200000000, -0.0005955200000000 ] - [ 0.0000023700000000, -0.0009002000000000, 0.0000993100000000 ] - [ -0.0001099800000000, 0.0000667200000000, -0.0000318000000000 ] - [ 0.0000872100000000, 0.0001137100000000, 0.0001549200000000 ] - [ 0.0001953700000000, -0.0000100100000000, -0.0000476100000000 ] - [ -0.0000273200000000, -0.0001719100000000, 0.0001719100000000 ] - [ 0.0001953700000000, 0.0000476100000000, 0.0000100100000000 ] - [ -0.0001119200000000, -0.0000477300000000, 0.0001044100000000 ] - [ 0.0000411900000000, -0.0000951300000000, -0.0000226000000000 ] - [ -0.0000161200000000, 0.0000863700000000, -0.0000863700000000 ] - [ 0.0000872100000000, -0.0001549200000000, -0.0001137100000000 ] - [ 0.0003910700000000, 0.0011685900000000, -0.0002431700000000 ] - [ 0.0000411900000000, 0.0000226000000000, 0.0000951300000000 ] - [ -0.0001119200000000, -0.0001044100000000, 0.0000477300000000 ] - [ 0.0003910700000000, 0.0002431700000000, -0.0011685900000000 ] - [ 0.0002955500000000, -0.0001208000000000, -0.0000011800000000 ] - [ -0.0000628000000000, -0.0000534900000000, -0.0000999200000000 ] - [ -0.0001271400000000, -0.0001436600000000, 0.0001436600000000 ] - [ -0.0000628000000000, 0.0000999200000000, 0.0000534900000000 ] - [ 0.0000023700000000, -0.0000993100000000, 0.0009002000000000 ] - [ 0.0001650900000000, 0.0005955200000000, -0.0001459200000000 ] - [ -0.0002962800000000, -0.0000243400000000, 0.0030632000000000 ] - [ -0.0000427500000000, 0.0001103800000000, -0.0002324700000000 ] - [ 0.0005645100000000, -0.0000858200000000, 0.0000858200000000 ] - [ 0.0106623600000000, -0.0003875900000000, 0.0003875900000000 ] - [ -0.0000427500000000, 0.0002324700000000, -0.0001103800000000 ] - [ -0.0002962800000000, -0.0030632000000000, 0.0000243400000000 ] - [ -0.0003637700000000, -0.0000395800000000, 0.0000395800000000 ] - [ -0.0000993000000000, -0.0000251000000000, 0.0000251000000000 ] - [ 0.0004595300000000, -0.0000125200000000, -0.0003056200000000 ] - [ -0.0001120400000000, 0.0000508800000000, -0.0000959500000000 ] - [ -0.0000819800000000, 0.0002379700000000, 0.0001014400000000 ] - [ 0.0002500400000000, -0.0001103700000000, 0.0001103700000000 ] - [ 0.0002546400000000, 0.0002812100000000, -0.0002812100000000 ] - [ 0.0000338600000000, 0.0001043600000000, 0.0003194000000000 ] - [ 0.0001935500000000, -0.0001424300000000, -0.0000249100000000 ] - [ -0.0000241900000000, -0.0002077000000000, -0.0002054700000000 ] - [ 0.0001181900000000, -0.0000240000000000, 0.0000240000000000 ] - [ -0.0000153400000000, 0.0000320300000000, -0.0000196100000000 ] - [ -0.0001120400000000, 0.0000959500000000, -0.0000508800000000 ] - [ -0.0000023600000000, -0.0000329400000000, -0.0000252000000000 ] - [ -0.0007066300000000, -0.0000776100000000, -0.0005552600000000 ] - [ -0.0007857100000000, -0.0002475700000000, -0.0003400400000000 ] - [ 0.0001935500000000, 0.0000249100000000, 0.0001424300000000 ] - [ -0.0025741700000000, 0.0003935400000000, -0.0003935400000000 ] - [ -0.0000153400000000, 0.0000196100000000, -0.0000320300000000 ] - [ 0.0007558300000000, -0.0002930700000000, -0.0001677300000000 ] - [ -0.0007857100000000, 0.0003400400000000, 0.0002475700000000 ] - [ 0.0009788600000000, 0.0000345200000000, -0.0000345200000000 ] - [ -0.0000282200000000, 0.0003796400000000, -0.0003796400000000 ] - [ -0.0000241900000000, 0.0002054700000000, 0.0002077000000000 ] - [ 0.0000699900000000, 0.0005391800000000, -0.0000940500000000 ] - [ 0.0000338600000000, -0.0003194000000000, -0.0001043600000000 ] - [ -0.0003142500000000, -0.0000235300000000, 0.0000235300000000 ] - [ 0.0004595300000000, 0.0003056200000000, 0.0000125200000000 ] - [ 0.0007558300000000, 0.0001677300000000, 0.0002930700000000 ] - [ -0.0007066300000000, 0.0005552600000000, 0.0000776100000000 ] - [ -0.0000023600000000, 0.0000252000000000, 0.0000329400000000 ] - [ -0.0000819800000000, -0.0001014400000000, -0.0002379700000000 ] - [ 0.0000699900000000, 0.0000940500000000, -0.0005391800000000 ] - [ -0.0000083300000000, -0.0000121000000000, 0.0000121000000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0100221800000000, -0.0001099100000000, 0.0001099100000000 ] - [ -0.0001083500000000, -0.0000953800000000, -0.0003156700000000 ] - [ -0.0000766400000000, 0.0000512300000000, -0.0001178600000000 ] - [ -0.0000807100000000, 0.0000490400000000, 0.0007849200000000 ] - [ -0.0001971400000000, 0.0007002400000000, -0.0000163800000000 ] - [ -0.0000766400000000, 0.0001178600000000, -0.0000512300000000 ] - [ 0.0001126100000000, 0.0000832700000000, -0.0000732300000000 ] - [ 0.0000002900000000, -0.0001810800000000, -0.0000333500000000 ] - [ -0.0000540900000000, -0.0000229400000000, 0.0000229400000000 ] - [ 0.0000002900000000, 0.0000333500000000, 0.0001810800000000 ] - [ -0.0000834400000000, -0.0000281900000000, 0.0000920100000000 ] - [ 0.0000434000000000, -0.0000972200000000, -0.0001722100000000 ] - [ -0.0000658800000000, 0.0001103200000000, -0.0001103200000000 ] - [ 0.0001126100000000, 0.0000732300000000, -0.0000832700000000 ] - [ -0.0005860200000000, -0.0011072700000000, 0.0000493400000000 ] - [ 0.0000434000000000, 0.0001722100000000, 0.0000972200000000 ] - [ -0.0000834400000000, -0.0000920100000000, 0.0000281900000000 ] - [ -0.0005860200000000, -0.0000493400000000, 0.0011072700000000 ] - [ -0.0001083500000000, 0.0003156700000000, 0.0000953800000000 ] - [ 0.0002557800000000, -0.0001350600000000, 0.0000210800000000 ] - [ 0.0000421000000000, -0.0000588500000000, 0.0000588500000000 ] - [ 0.0002557800000000, -0.0000210800000000, 0.0001350600000000 ] - [ -0.0001971400000000, 0.0000163800000000, -0.0007002400000000 ] - [ -0.0000807100000000, -0.0007849200000000, -0.0000490400000000 ] - [ 0.0001810100000000, 0.0001373700000000, -0.0029929000000000 ] - [ -0.0001062400000000, -0.0002218300000000, 0.0001215600000000 ] - [ -0.0004488900000000, -0.0000386400000000, 0.0000386400000000 ] - [ -0.0105316600000000, 0.0004994300000000, -0.0004994300000000 ] - [ -0.0001062400000000, -0.0001215600000000, 0.0002218300000000 ] - [ 0.0001810100000000, 0.0029929000000000, -0.0001373700000000 ] - [ 0.0004513700000000, -0.0000516600000000, 0.0000516600000000 ] - [ 0.0001975000000000, 0.0001623700000000, -0.0001623700000000 ] - [ -0.0003850400000000, -0.0000415800000000, 0.0003060900000000 ] - [ 0.0000636400000000, 0.0000010000000000, -0.0000900200000000 ] - [ -0.0002022300000000, 0.0001242700000000, 0.0002443400000000 ] - [ 0.0001337600000000, -0.0001893100000000, 0.0001893100000000 ] - [ 0.0001167000000000, 0.0000310500000000, -0.0000310500000000 ] - [ 0.0000293100000000, -0.0000431100000000, -0.0001913000000000 ] - [ -0.0001358700000000, 0.0002600500000000, 0.0000793900000000 ] - [ 0.0000796200000000, 0.0001254300000000, 0.0001594200000000 ] - [ -0.0003007800000000, 0.0000822400000000, -0.0000822400000000 ] - [ 0.0001352200000000, 0.0000208900000000, 0.0000698400000000 ] - [ 0.0000636400000000, 0.0000900200000000, -0.0000010000000000 ] - [ -0.0000413200000000, -0.0001724700000000, 0.0000812800000000 ] - [ 0.0006503900000000, 0.0000201300000000, 0.0007032700000000 ] - [ 0.0004947500000000, -0.0001010400000000, 0.0000087300000000 ] - [ -0.0001358700000000, -0.0000793900000000, -0.0002600500000000 ] - [ 0.0026290300000000, -0.0004442100000000, 0.0004442100000000 ] - [ 0.0001352200000000, -0.0000698400000000, -0.0000208900000000 ] - [ -0.0008075300000000, 0.0003779100000000, -0.0000083600000000 ] - [ 0.0004947500000000, -0.0000087300000000, 0.0001010400000000 ] - [ -0.0009808200000000, -0.0003208400000000, 0.0003208400000000 ] - [ 0.0003796100000000, -0.0001016700000000, 0.0001016700000000 ] - [ 0.0000796200000000, -0.0001594200000000, -0.0001254300000000 ] - [ -0.0000105900000000, -0.0004472400000000, 0.0001498800000000 ] - [ 0.0000293100000000, 0.0001913000000000, 0.0000431100000000 ] - [ 0.0001394400000000, 0.0000702500000000, -0.0000702500000000 ] - [ -0.0003850400000000, -0.0003060900000000, 0.0000415800000000 ] - [ -0.0008075300000000, 0.0000083600000000, -0.0003779100000000 ] - [ 0.0006503900000000, -0.0007032700000000, -0.0000201300000000 ] - [ -0.0000413200000000, -0.0000812800000000, 0.0001724700000000 ] - [ -0.0002022300000000, -0.0002443400000000, -0.0001242700000000 ] - [ -0.0000105900000000, -0.0001498800000000, 0.0004472400000000 ] - [ -0.0001794100000000, -0.0000371300000000, 0.0000371300000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002888900000000, -0.0000271100000000, 0.0086013200000000 ] - [ -0.0004064800000000, -0.0000407800000000, -0.0103980100000000 ] - [ 0.0005322100000000, 0.0002327700000000, -0.0000249600000000 ] - [ 0.0106164900000000, 0.0006211500000000, 0.0006211500000000 ] - [ 0.0005322100000000, -0.0000249600000000, 0.0002327700000000 ] - [ -0.0000459700000000, -0.0004065200000000, 0.0000355400000000 ] - [ 0.0014078900000000, 0.0009175100000000, 0.0030577500000000 ] - [ 0.0000874700000000, -0.0003280300000000, -0.0000738900000000 ] - [ -0.0000283500000000, 0.0002045400000000, -0.0004776800000000 ] - [ 0.0014078900000000, 0.0030577500000000, 0.0009175100000000 ] - [ 0.0000929600000000, 0.0004045900000000, -0.0000041300000000 ] - [ -0.0003674900000000, 0.0005863300000000, 0.0005863300000000 ] - [ -0.0000283500000000, -0.0004776800000000, 0.0002045400000000 ] - [ 0.0000874700000000, -0.0000738900000000, -0.0003280300000000 ] - [ -0.0006278500000000, -0.0000262400000000, -0.0008304100000000 ] - [ -0.0001033000000000, 0.0001401900000000, 0.0001401900000000 ] - [ -0.0006278500000000, -0.0008304100000000, -0.0000262400000000 ] - [ 0.0000929600000000, -0.0000041300000000, 0.0004045900000000 ] - [ 0.0003737200000000, 0.0002755600000000, -0.0001113200000000 ] - [ -0.0004064800000000, -0.0103980100000000, -0.0000407800000000 ] - [ -0.0002888900000000, 0.0086013200000000, -0.0000271100000000 ] - [ 0.0003737200000000, -0.0001113200000000, 0.0002755600000000 ] - [ -0.0000459700000000, 0.0000355400000000, -0.0004065200000000 ] - [ 0.0005534200000000, -0.0001181500000000, -0.0001181500000000 ] - [ -0.1470060800000000, -0.0037036000000000, -0.0037036000000000 ] - [ 0.0015135800000000, -0.0018728700000000, -0.0018728700000000 ] - [ -0.0026193200000000, -0.0178614400000000, -0.0011316900000000 ] - [ -0.0026193200000000, -0.0011316900000000, -0.0178614400000000 ] - [ 0.0009315600000000, -0.0002184600000000, -0.0002184600000000 ] - [ -0.0069100300000000, 0.0011291000000000, 0.0011291000000000 ] - [ 0.0002173900000000, 0.0015091300000000, 0.0018422400000000 ] - [ 0.0002173900000000, 0.0018422400000000, 0.0015091300000000 ] - [ 0.0997433100000000, 0.0069054200000000, 0.0069054200000000 ] - [ 0.0002926900000000, 0.0017366800000000, -0.0004703000000000 ] - [ 0.0003911700000000, 0.0006465500000000, 0.0006465500000000 ] - [ -0.0002725500000000, 0.0002199000000000, 0.0002750800000000 ] - [ -0.0002725500000000, 0.0002750800000000, 0.0002199000000000 ] - [ -0.0025285500000000, 0.0007591200000000, 0.0012812800000000 ] - [ -0.0025285500000000, 0.0012812800000000, 0.0007591200000000 ] - [ 0.0098141100000000, 0.0128337200000000, -0.0015340800000000 ] - [ 0.0005890600000000, -0.0001286200000000, -0.0000011200000000 ] - [ -0.0016392000000000, -0.0000403800000000, -0.0000403800000000 ] - [ 0.0016813700000000, 0.0032746100000000, 0.0011335700000000 ] - [ 0.0005197300000000, -0.0019613000000000, 0.0009733300000000 ] - [ 0.0016813700000000, 0.0011335700000000, 0.0032746100000000 ] - [ 0.0138725600000000, 0.0039851600000000, 0.0039851600000000 ] - [ -0.0002301700000000, 0.0000649500000000, 0.0000927200000000 ] - [ -0.0047914100000000, -0.0003162600000000, 0.0009698400000000 ] - [ -0.0003610800000000, 0.0000312100000000, 0.0000312100000000 ] - [ 0.0005197300000000, 0.0009733300000000, -0.0019613000000000 ] - [ 0.0016984400000000, 0.0025174500000000, 0.0025174500000000 ] - [ 0.0066618300000000, -0.0016887900000000, -0.0091120300000000 ] - [ 0.0066618300000000, -0.0091120300000000, -0.0016887900000000 ] - [ 0.0009577800000000, 0.0000846900000000, -0.0006801700000000 ] - [ 0.0009577800000000, -0.0006801700000000, 0.0000846900000000 ] - [ -0.0002301700000000, 0.0000927200000000, 0.0000649500000000 ] - [ -0.0047914100000000, 0.0009698400000000, -0.0003162600000000 ] - [ 0.0044862100000000, -0.0017974500000000, -0.0017974500000000 ] - [ 0.0001721600000000, -0.0012014400000000, -0.0005318200000000 ] - [ 0.0002926900000000, -0.0004703000000000, 0.0017366800000000 ] - [ 0.0001721600000000, -0.0005318200000000, -0.0012014400000000 ] - [ -0.0005411800000000, -0.0002239400000000, -0.0002239400000000 ] - [ 0.0098141100000000, -0.0015340800000000, 0.0128337200000000 ] - [ 0.0005890600000000, -0.0000011200000000, -0.0001286200000000 ]- atom: 25 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002190800000000, 0.0002131400000000, -0.0087561800000000 ] - [ 0.0006529200000000, -0.0000336200000000, 0.0100923400000000 ] - [ -0.0007385100000000, -0.0001404800000000, -0.0001715200000000 ] - [ -0.0105855500000000, -0.0004183300000000, -0.0004183300000000 ] - [ -0.0007385100000000, -0.0001715200000000, -0.0001404800000000 ] - [ -0.0001638300000000, 0.0006024900000000, -0.0001299300000000 ] - [ -0.0011715000000000, -0.0007444200000000, -0.0030190800000000 ] - [ 0.0001045400000000, 0.0001444600000000, -0.0000098700000000 ] - [ -0.0000692300000000, -0.0004067000000000, 0.0006837800000000 ] - [ -0.0011715000000000, -0.0030190800000000, -0.0007444200000000 ] - [ -0.0002434200000000, -0.0004664300000000, 0.0001925300000000 ] - [ 0.0004592000000000, -0.0007516500000000, -0.0007516500000000 ] - [ -0.0000692300000000, 0.0006837800000000, -0.0004067000000000 ] - [ 0.0001045400000000, -0.0000098700000000, 0.0001444600000000 ] - [ 0.0004509900000000, 0.0001090700000000, 0.0006106600000000 ] - [ 0.0001960300000000, 0.0000550300000000, 0.0000550300000000 ] - [ 0.0004509900000000, 0.0006106600000000, 0.0001090700000000 ] - [ -0.0002434200000000, 0.0001925300000000, -0.0004664300000000 ] - [ -0.0001841400000000, -0.0000793400000000, 0.0001963500000000 ] - [ 0.0006529200000000, 0.0100923400000000, -0.0000336200000000 ] - [ 0.0002190800000000, -0.0087561800000000, 0.0002131400000000 ] - [ -0.0001841400000000, 0.0001963500000000, -0.0000793400000000 ] - [ -0.0001638300000000, -0.0001299300000000, 0.0006024900000000 ] - [ -0.0004767300000000, -0.0000672400000000, -0.0000672400000000 ] - [ 0.1406359100000000, 0.0030720200000000, 0.0030720200000000 ] - [ -0.0015798400000000, 0.0017555400000000, 0.0017555400000000 ] - [ 0.0027826700000000, 0.0179098700000000, 0.0012172700000000 ] - [ 0.0027826700000000, 0.0012172700000000, 0.0179098700000000 ] - [ -0.0010412900000000, 0.0003116600000000, 0.0003116600000000 ] - [ 0.0068869300000000, -0.0012093300000000, -0.0012093300000000 ] - [ -0.0001262000000000, -0.0015667000000000, -0.0017815500000000 ] - [ -0.0001262000000000, -0.0017815500000000, -0.0015667000000000 ] - [ -0.0937002300000000, -0.0064799400000000, -0.0064799400000000 ] - [ -0.0003746500000000, -0.0016948700000000, 0.0003625400000000 ] - [ -0.0007138600000000, -0.0003201100000000, -0.0003201100000000 ] - [ 0.0006031000000000, -0.0005424300000000, 0.0000442600000000 ] - [ 0.0006031000000000, 0.0000442600000000, -0.0005424300000000 ] - [ 0.0025916700000000, -0.0006828900000000, -0.0011044700000000 ] - [ 0.0025916700000000, -0.0011044700000000, -0.0006828900000000 ] - [ -0.0093399300000000, -0.0125577200000000, 0.0014735300000000 ] - [ -0.0007353000000000, 0.0001817800000000, -0.0000637700000000 ] - [ 0.0017683000000000, 0.0000896500000000, 0.0000896500000000 ] - [ -0.0017427100000000, -0.0031821900000000, -0.0011984600000000 ] - [ -0.0005693800000000, 0.0018456100000000, -0.0009112600000000 ] - [ -0.0017427100000000, -0.0011984600000000, -0.0031821900000000 ] - [ -0.0154516600000000, -0.0042101400000000, -0.0042101400000000 ] - [ 0.0002926500000000, -0.0001346500000000, -0.0002553900000000 ] - [ 0.0046447800000000, 0.0002874900000000, -0.0008995800000000 ] - [ 0.0005361500000000, -0.0000895300000000, -0.0000895300000000 ] - [ -0.0005693800000000, -0.0009112600000000, 0.0018456100000000 ] - [ -0.0020649200000000, -0.0022701500000000, -0.0022701500000000 ] - [ -0.0061419600000000, 0.0013628200000000, 0.0092016300000000 ] - [ -0.0061419600000000, 0.0092016300000000, 0.0013628200000000 ] - [ -0.0009341300000000, -0.0000371000000000, 0.0008679500000000 ] - [ -0.0009341300000000, 0.0008679500000000, -0.0000371000000000 ] - [ 0.0002926500000000, -0.0002553900000000, -0.0001346500000000 ] - [ 0.0046447800000000, -0.0008995800000000, 0.0002874900000000 ] - [ -0.0043188900000000, 0.0018322700000000, 0.0018322700000000 ] - [ -0.0001983700000000, 0.0013184400000000, 0.0004530900000000 ] - [ -0.0003746500000000, 0.0003625400000000, -0.0016948700000000 ] - [ -0.0001983700000000, 0.0004530900000000, 0.0013184400000000 ] - [ 0.0002322100000000, -0.0001002400000000, -0.0001002400000000 ] - [ -0.0093399300000000, 0.0014735300000000, -0.0125577200000000 ] - [ -0.0007353000000000, -0.0000637700000000, 0.0001817800000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000558300000000, 0.0004269900000000, -0.0008068000000000 ] - [ 0.0003309100000000, 0.0007448100000000, 0.0006385100000000 ] - [ -0.0001324200000000, 0.0000371600000000, 0.0001233200000000 ] - [ -0.0003792500000000, 0.0005345200000000, -0.0000550600000000 ] - [ 0.0000007000000000, -0.0001361800000000, 0.0001116100000000 ] - [ 0.0000005900000000, -0.0001674700000000, 0.0000214500000000 ] - [ 0.0001182000000000, 0.0001424000000000, -0.0000603500000000 ] - [ 0.0002662900000000, -0.0000933100000000, -0.0000903100000000 ] - [ -0.0000451400000000, -0.0001326500000000, 0.0000351000000000 ] - [ -0.0007304100000000, 0.0001065300000000, 0.0002100000000000 ] - [ -0.0001375700000000, -0.0007334000000000, 0.0001894100000000 ] - [ -0.0000189600000000, -0.0001734200000000, -0.0004156400000000 ] - [ 0.0000003200000000, -0.0000433400000000, -0.0000592100000000 ] - [ 0.0002246100000000, -0.0001560100000000, -0.0001393300000000 ] - [ -0.0002171800000000, 0.0000168300000000, 0.0001409500000000 ] - [ 0.0000117500000000, -0.0001046000000000, 0.0000114600000000 ] - [ -0.0000272300000000, -0.0000837200000000, 0.0002314900000000 ] - [ -0.0002024300000000, 0.0003013400000000, -0.0000995900000000 ] - [ -0.0000912300000000, -0.0001788000000000, -0.0000204700000000 ] - [ 0.0027472800000000, 0.0071590000000000, 0.0002913500000000 ] - [ -0.0003537600000000, 0.0071239200000000, -0.0004822900000000 ] - [ -0.0001999400000000, 0.0001854200000000, -0.0000371900000000 ] - [ -0.0000211300000000, -0.0000120700000000, 0.0000972300000000 ] - [ 0.0000150300000000, -0.0000982500000000, -0.0002863100000000 ] - [ 0.0067479000000000, 0.0097214900000000, 0.0016209800000000 ] - [ -0.0000665500000000, 0.0004297600000000, -0.0010480500000000 ] - [ 0.0010107500000000, 0.0016250600000000, 0.0001489000000000 ] - [ 0.0003711200000000, 0.0010336000000000, 0.0010805400000000 ] - [ -0.0000488200000000, -0.0001735200000000, -0.0000192000000000 ] - [ 0.0017219200000000, 0.0002582800000000, -0.0018014100000000 ] - [ -0.0000661100000000, 0.0000784800000000, 0.0008128300000000 ] - [ 0.0000456500000000, -0.0024849900000000, -0.0005931400000000 ] - [ -0.0129781200000000, -0.0403226100000000, -0.0033310900000000 ] - [ 0.0000123200000000, -0.0002242300000000, -0.0006444700000000 ] - [ -0.0004584700000000, 0.0015841700000000, 0.0014044100000000 ] - [ 0.0002075200000000, 0.0001499500000000, 0.0002432000000000 ] - [ 0.0001574700000000, 0.0004107500000000, -0.0000652300000000 ] - [ -0.0014841200000000, 0.0011986000000000, 0.0012013600000000 ] - [ -0.0000144400000000, -0.0002916000000000, 0.0000331600000000 ] - [ 0.0079332600000000, 0.0035862900000000, 0.0004415400000000 ] - [ 0.0001310400000000, 0.0001204000000000, -0.0000217400000000 ] - [ -0.0000940200000000, -0.0000195900000000, 0.0002419300000000 ] - [ -0.0000315500000000, 0.0008936500000000, -0.0002182500000000 ] - [ 0.0000092800000000, 0.0025949100000000, -0.0014998200000000 ] - [ -0.0002077300000000, -0.0003246700000000, -0.0001218800000000 ] - [ 0.0032471700000000, -0.0002491000000000, -0.0014354300000000 ] - [ 0.0000329600000000, 0.0000707700000000, -0.0000089000000000 ] - [ -0.0001424200000000, -0.0003795400000000, -0.0002951100000000 ] - [ 0.0000064900000000, 0.0001064300000000, 0.0000122500000000 ] - [ -0.0000306900000000, 0.0012107000000000, -0.0019680400000000 ] - [ -0.0008750300000000, -0.0002619700000000, 0.0008722100000000 ] - [ 0.0001822300000000, -0.0011519300000000, -0.0003090600000000 ] - [ -0.0056295100000000, 0.0023148900000000, 0.0006717200000000 ] - [ -0.0001842700000000, -0.0002407800000000, 0.0009612800000000 ] - [ -0.0000248200000000, 0.0007667200000000, -0.0000067400000000 ] - [ -0.0000001900000000, 0.0000085000000000, -0.0000227900000000 ] - [ 0.0018070200000000, 0.0008783300000000, 0.0002983200000000 ] - [ -0.0016406400000000, 0.0021140400000000, 0.0031506000000000 ] - [ -0.0000405200000000, -0.0004213100000000, -0.0000755800000000 ] - [ 0.0000331900000000, -0.0004642800000000, -0.0001690600000000 ] - [ -0.0000778000000000, 0.0015610400000000, 0.0007786500000000 ] - [ -0.0000656500000000, 0.0005930900000000, -0.0002213100000000 ] - [ -0.0004084000000000, -0.0012319000000000, 0.0003324300000000 ] - [ -0.0001906200000000, 0.0002664300000000, 0.0000206400000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000563300000000, -0.0001782900000000, 0.0005475000000000 ] - [ -0.0001085800000000, -0.0007959100000000, -0.0007785600000000 ] - [ -0.0000570300000000, 0.0000215900000000, -0.0003120400000000 ] - [ 0.0004593700000000, -0.0004034900000000, 0.0002025100000000 ] - [ -0.0001718100000000, -0.0000430300000000, -0.0000593100000000 ] - [ -0.0001919700000000, 0.0003836600000000, -0.0000821700000000 ] - [ 0.0000361400000000, 0.0000156500000000, 0.0001599700000000 ] - [ -0.0000334900000000, -0.0001236300000000, -0.0000392000000000 ] - [ -0.0000211200000000, -0.0000539400000000, 0.0001596300000000 ] - [ 0.0008865900000000, -0.0000007900000000, -0.0000454800000000 ] - [ -0.0000755000000000, 0.0006349800000000, 0.0000365800000000 ] - [ 0.0000575200000000, -0.0000140900000000, 0.0002399900000000 ] - [ -0.0000610200000000, 0.0002504100000000, -0.0001281500000000 ] - [ 0.0000000200000000, 0.0000497400000000, -0.0000604700000000 ] - [ -0.0000342600000000, 0.0001075200000000, -0.0003724700000000 ] - [ 0.0000147600000000, 0.0002818500000000, 0.0001704700000000 ] - [ -0.0001856500000000, -0.0001324500000000, -0.0001365200000000 ] - [ -0.0000194400000000, -0.0000671400000000, -0.0000125300000000 ] - [ 0.0002753100000000, 0.0003521900000000, 0.0000593000000000 ] - [ -0.0025504600000000, -0.0078817400000000, -0.0003880200000000 ] - [ 0.0002942100000000, -0.0068648300000000, 0.0006657800000000 ] - [ 0.0003779200000000, -0.0001594400000000, 0.0002132900000000 ] - [ -0.0001603000000000, -0.0000347600000000, 0.0001097000000000 ] - [ 0.0000993000000000, -0.0001049300000000, 0.0000969400000000 ] - [ -0.0066348200000000, -0.0094506900000000, -0.0014143500000000 ] - [ -0.0001736900000000, -0.0006461100000000, 0.0008294400000000 ] - [ -0.0008750600000000, -0.0018097800000000, -0.0000097500000000 ] - [ -0.0002502500000000, -0.0008920100000000, -0.0012590400000000 ] - [ -0.0001703200000000, 0.0003303600000000, 0.0001519400000000 ] - [ -0.0018799400000000, -0.0003878300000000, 0.0016449500000000 ] - [ 0.0002183700000000, -0.0002968000000000, -0.0006741700000000 ] - [ 0.0000772300000000, 0.0026082200000000, 0.0003923800000000 ] - [ 0.0128637500000000, 0.0402342600000000, 0.0032299000000000 ] - [ -0.0000610100000000, 0.0003065900000000, 0.0004538900000000 ] - [ 0.0001832000000000, -0.0012159500000000, -0.0010271300000000 ] - [ 0.0001725700000000, -0.0004341800000000, 0.0001208700000000 ] - [ 0.0002393700000000, -0.0000534400000000, -0.0002146900000000 ] - [ 0.0015682500000000, -0.0011691900000000, -0.0010360000000000 ] - [ 0.0000573300000000, 0.0004638400000000, 0.0000387500000000 ] - [ -0.0079355300000000, -0.0038013700000000, -0.0004932900000000 ] - [ -0.0003488600000000, -0.0000569400000000, -0.0000295200000000 ] - [ 0.0002948000000000, 0.0000610600000000, -0.0001823200000000 ] - [ -0.0000182500000000, -0.0006663000000000, 0.0001621100000000 ] - [ -0.0000615800000000, -0.0027652200000000, 0.0015392400000000 ] - [ 0.0001585600000000, 0.0002629300000000, 0.0003396700000000 ] - [ -0.0034949500000000, -0.0001054800000000, 0.0011183000000000 ] - [ 0.0000330400000000, -0.0001482300000000, -0.0001852700000000 ] - [ -0.0000761200000000, 0.0003400600000000, 0.0003539800000000 ] - [ 0.0002361800000000, -0.0001561700000000, -0.0000528200000000 ] - [ -0.0000270200000000, -0.0011656500000000, 0.0017610600000000 ] - [ 0.0005616200000000, 0.0005894300000000, -0.0005163600000000 ] - [ 0.0001766900000000, 0.0008440700000000, 0.0006168400000000 ] - [ 0.0059532700000000, -0.0019894600000000, -0.0009646500000000 ] - [ 0.0002512900000000, 0.0002894400000000, -0.0007479800000000 ] - [ 0.0000853900000000, -0.0005677600000000, 0.0000612000000000 ] - [ 0.0000560600000000, -0.0002148900000000, -0.0000414200000000 ] - [ -0.0019906100000000, -0.0007988500000000, -0.0003312300000000 ] - [ 0.0018330800000000, -0.0020318200000000, -0.0030427500000000 ] - [ -0.0000109300000000, 0.0006860700000000, 0.0000353900000000 ] - [ -0.0000805200000000, 0.0002672900000000, 0.0002436500000000 ] - [ 0.0000303100000000, -0.0016034900000000, -0.0005535100000000 ] - [ -0.0002592600000000, -0.0009566500000000, -0.0001164800000000 ] - [ 0.0005180900000000, 0.0011823600000000, -0.0004978000000000 ] - [ 0.0000060900000000, -0.0003209100000000, 0.0000501900000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0004242000000000, 0.0001163100000000, -0.0048945200000000 ] - [ 0.0034248200000000, 0.0000538200000000, 0.0041618700000000 ] - [ -0.0004881600000000, -0.0002350600000000, -0.0001222900000000 ] - [ -0.0024270200000000, -0.0005792400000000, -0.0005792400000000 ] - [ -0.0004881600000000, -0.0001222900000000, -0.0002350600000000 ] - [ -0.0000372400000000, 0.0005184300000000, -0.0001041300000000 ] - [ -0.0019997200000000, -0.0003834800000000, -0.0004795800000000 ] - [ -0.0000146400000000, 0.0001014000000000, -0.0000225400000000 ] - [ -0.0000975700000000, -0.0003196200000000, 0.0004658500000000 ] - [ -0.0019997200000000, -0.0004795800000000, -0.0003834800000000 ] - [ 0.0000411100000000, -0.0006532600000000, -0.0000973400000000 ] - [ 0.0002469100000000, -0.0011205700000000, -0.0011205700000000 ] - [ -0.0000975700000000, 0.0004658500000000, -0.0003196200000000 ] - [ -0.0000146400000000, -0.0000225400000000, 0.0001014000000000 ] - [ 0.0002450200000000, -0.0001459000000000, 0.0009395600000000 ] - [ 0.0001300200000000, 0.0001996600000000, 0.0001996600000000 ] - [ 0.0002450200000000, 0.0009395600000000, -0.0001459000000000 ] - [ 0.0000411100000000, -0.0000973400000000, -0.0006532600000000 ] - [ 0.0000799400000000, 0.0000270000000000, 0.0002211800000000 ] - [ 0.0034248200000000, 0.0041618700000000, 0.0000538200000000 ] - [ 0.0004242000000000, -0.0048945200000000, 0.0001163100000000 ] - [ 0.0000799400000000, 0.0002211800000000, 0.0000270000000000 ] - [ -0.0000372400000000, -0.0001041300000000, 0.0005184300000000 ] - [ -0.0001954000000000, -0.0001087200000000, -0.0001087200000000 ] - [ 0.0939487200000000, 0.0124931700000000, 0.0124931700000000 ] - [ -0.0017791700000000, 0.0018236800000000, 0.0018236800000000 ] - [ -0.0046786900000000, 0.0031293700000000, 0.0008520100000000 ] - [ -0.0046786900000000, 0.0008520100000000, 0.0031293700000000 ] - [ -0.0005434200000000, 0.0002511900000000, 0.0002511900000000 ] - [ 0.0042840800000000, 0.0003534100000000, 0.0003534100000000 ] - [ 0.0007300600000000, -0.0013430800000000, -0.0010959000000000 ] - [ 0.0007300600000000, -0.0010959000000000, -0.0013430800000000 ] - [ -0.1352278600000000, -0.0126201600000000, -0.0126201600000000 ] - [ 0.0006160200000000, -0.0008232500000000, -0.0004669900000000 ] - [ -0.0004216700000000, -0.0006987700000000, -0.0006987700000000 ] - [ 0.0002736900000000, -0.0005636500000000, -0.0000736000000000 ] - [ 0.0002736900000000, -0.0000736000000000, -0.0005636500000000 ] - [ 0.0027152500000000, -0.0018447500000000, -0.0021797600000000 ] - [ 0.0027152500000000, -0.0021797600000000, -0.0018447500000000 ] - [ 0.0037338100000000, 0.0103877900000000, -0.0004637800000000 ] - [ -0.0009702900000000, 0.0002611100000000, 0.0000765200000000 ] - [ 0.0031927700000000, 0.0002419200000000, 0.0002419200000000 ] - [ 0.0007583600000000, -0.0002948700000000, -0.0002394600000000 ] - [ -0.0004031900000000, 0.0021170000000000, -0.0010925500000000 ] - [ 0.0007583600000000, -0.0002394600000000, -0.0002948700000000 ] - [ 0.0130295700000000, -0.0035268700000000, -0.0035268700000000 ] - [ 0.0001246000000000, -0.0001169400000000, -0.0002148100000000 ] - [ 0.0061872100000000, 0.0000075300000000, 0.0019755700000000 ] - [ 0.0004425400000000, -0.0001374400000000, -0.0001374400000000 ] - [ -0.0004031900000000, -0.0010925500000000, 0.0021170000000000 ] - [ -0.0002386300000000, -0.0006114800000000, -0.0006114800000000 ] - [ 0.0045142400000000, -0.0006954500000000, -0.0056683900000000 ] - [ 0.0045142400000000, -0.0056683900000000, -0.0006954500000000 ] - [ -0.0003243900000000, -0.0004954000000000, 0.0004267300000000 ] - [ -0.0003243900000000, 0.0004267300000000, -0.0004954000000000 ] - [ 0.0001246000000000, -0.0002148100000000, -0.0001169400000000 ] - [ 0.0061872100000000, 0.0019755700000000, 0.0000075300000000 ] - [ -0.0028132000000000, 0.0017557300000000, 0.0017557300000000 ] - [ -0.0005625200000000, 0.0012102000000000, 0.0006464200000000 ] - [ 0.0006160200000000, -0.0004669900000000, -0.0008232500000000 ] - [ -0.0005625200000000, 0.0006464200000000, 0.0012102000000000 ] - [ -0.0002120600000000, -0.0002808200000000, -0.0002808200000000 ] - [ 0.0037338100000000, -0.0004637800000000, 0.0103877900000000 ] - [ -0.0009702900000000, 0.0000765200000000, 0.0002611100000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0004854700000000, 0.0000966800000000, 0.0047486300000000 ] - [ -0.0032114600000000, -0.0001393300000000, -0.0044254500000000 ] - [ 0.0003094400000000, 0.0003180000000000, -0.0000574700000000 ] - [ 0.0028159900000000, 0.0007495000000000, 0.0007495000000000 ] - [ 0.0003094400000000, -0.0000574700000000, 0.0003180000000000 ] - [ -0.0001487100000000, -0.0003284800000000, 0.0000183200000000 ] - [ 0.0021971900000000, 0.0005626000000000, 0.0005734000000000 ] - [ 0.0002045700000000, -0.0002804200000000, -0.0000657900000000 ] - [ 0.0000087300000000, 0.0001324200000000, -0.0002754500000000 ] - [ 0.0021971900000000, 0.0005734000000000, 0.0005626000000000 ] - [ -0.0002401900000000, 0.0005717600000000, 0.0003070200000000 ] - [ -0.0001729400000000, 0.0009295500000000, 0.0009295500000000 ] - [ 0.0000087300000000, -0.0002754500000000, 0.0001324200000000 ] - [ 0.0002045700000000, -0.0000657900000000, -0.0002804200000000 ] - [ -0.0004386500000000, 0.0002256500000000, -0.0011363500000000 ] - [ -0.0000448000000000, -0.0000343300000000, -0.0000343300000000 ] - [ -0.0004386500000000, -0.0011363500000000, 0.0002256500000000 ] - [ -0.0002401900000000, 0.0003070200000000, 0.0005717600000000 ] - [ 0.0000991000000000, 0.0001437700000000, -0.0001314100000000 ] - [ -0.0032114600000000, -0.0044254500000000, -0.0001393300000000 ] - [ -0.0004854700000000, 0.0047486300000000, 0.0000966800000000 ] - [ 0.0000991000000000, -0.0001314100000000, 0.0001437700000000 ] - [ -0.0001487100000000, 0.0000183200000000, -0.0003284800000000 ] - [ 0.0002766000000000, -0.0000742800000000, -0.0000742800000000 ] - [ -0.0994666100000000, -0.0129843000000000, -0.0129843000000000 ] - [ 0.0016539300000000, -0.0019548500000000, -0.0019548500000000 ] - [ 0.0047031800000000, -0.0033091800000000, -0.0008032800000000 ] - [ 0.0047031800000000, -0.0008032800000000, -0.0033091800000000 ] - [ 0.0003591100000000, -0.0001532600000000, -0.0001532600000000 ] - [ -0.0045030900000000, -0.0004939300000000, -0.0004939300000000 ] - [ -0.0006773700000000, 0.0012195700000000, 0.0012024700000000 ] - [ -0.0006773700000000, 0.0012024700000000, 0.0012195700000000 ] - [ 0.1404397500000000, 0.0132278000000000, 0.0132278000000000 ] - [ -0.0006883600000000, 0.0008883800000000, 0.0003641700000000 ] - [ 0.0002489300000000, 0.0010712700000000, 0.0010712700000000 ] - [ 0.0001141200000000, 0.0003498500000000, 0.0002893900000000 ] - [ 0.0001141200000000, 0.0002893900000000, 0.0003498500000000 ] - [ -0.0026611600000000, 0.0019121400000000, 0.0021922400000000 ] - [ -0.0026611600000000, 0.0021922400000000, 0.0019121400000000 ] - [ -0.0036737700000000, -0.0106868200000000, 0.0004194100000000 ] - [ 0.0008323500000000, -0.0001868600000000, -0.0001078300000000 ] - [ -0.0031826000000000, -0.0001907000000000, -0.0001907000000000 ] - [ -0.0007825800000000, 0.0004352800000000, 0.0002000800000000 ] - [ 0.0003818700000000, -0.0023107000000000, 0.0011421800000000 ] - [ -0.0007825800000000, 0.0002000800000000, 0.0004352800000000 ] - [ -0.0135209400000000, 0.0032619100000000, 0.0032619100000000 ] - [ -0.0000622100000000, 0.0000508700000000, 0.0001993500000000 ] - [ -0.0062564800000000, -0.0000542700000000, -0.0018929700000000 ] - [ -0.0003846000000000, 0.0000766800000000, 0.0000766800000000 ] - [ 0.0003818700000000, 0.0011421800000000, -0.0023107000000000 ] - [ 0.0000622800000000, 0.0009580900000000, 0.0009580900000000 ] - [ -0.0041780500000000, 0.0005506500000000, 0.0060854200000000 ] - [ -0.0041780500000000, 0.0060854200000000, 0.0005506500000000 ] - [ 0.0004056100000000, 0.0005475800000000, -0.0004419000000000 ] - [ 0.0004056100000000, -0.0004419000000000, 0.0005475800000000 ] - [ -0.0000622100000000, 0.0001993500000000, 0.0000508700000000 ] - [ -0.0062564800000000, -0.0018929700000000, -0.0000542700000000 ] - [ 0.0028897000000000, -0.0017092500000000, -0.0017092500000000 ] - [ 0.0005049100000000, -0.0010166300000000, -0.0006801600000000 ] - [ -0.0006883600000000, 0.0003641700000000, 0.0008883800000000 ] - [ 0.0005049100000000, -0.0006801600000000, -0.0010166300000000 ] - [ 0.0000160800000000, -0.0000963900000000, -0.0000963900000000 ] - [ -0.0036737700000000, 0.0004194100000000, -0.0106868200000000 ] - [ 0.0008323500000000, -0.0001078300000000, -0.0001868600000000 ]- atom: 35 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000067400000000, 0.0002573300000000, -0.0002182700000000 ] - [ 0.0010841800000000, 0.0001084400000000, 0.0001725700000000 ] - [ 0.0004665100000000, 0.0002256000000000, -0.0004237100000000 ] - [ 0.0001140400000000, -0.0002644200000000, -0.0002644200000000 ] - [ 0.0004665100000000, -0.0004237100000000, 0.0002256000000000 ] - [ 0.0001621400000000, 0.0004963000000000, -0.0002940100000000 ] - [ -0.0006554100000000, -0.0007037700000000, -0.0000141500000000 ] - [ -0.0001582500000000, 0.0000511500000000, -0.0000181700000000 ] - [ -0.0007004200000000, -0.0003624200000000, 0.0006977900000000 ] - [ -0.0006554100000000, -0.0000141500000000, -0.0007037700000000 ] - [ -0.0003358700000000, -0.0001688100000000, 0.0003609100000000 ] - [ 0.0008134000000000, -0.0001713100000000, -0.0001713100000000 ] - [ -0.0007004200000000, 0.0006977900000000, -0.0003624200000000 ] - [ -0.0001582500000000, -0.0000181700000000, 0.0000511500000000 ] - [ -0.0001205200000000, 0.0001025200000000, -0.0005620800000000 ] - [ -0.0001561800000000, -0.0001637300000000, -0.0001637300000000 ] - [ -0.0001205200000000, -0.0005620800000000, 0.0001025200000000 ] - [ -0.0003358700000000, 0.0003609100000000, -0.0001688100000000 ] - [ 0.0002397200000000, -0.0000611000000000, 0.0001244000000000 ] - [ 0.0010841800000000, 0.0001725700000000, 0.0001084400000000 ] - [ 0.0000067400000000, -0.0002182700000000, 0.0002573300000000 ] - [ 0.0002397200000000, 0.0001244000000000, -0.0000611000000000 ] - [ 0.0001621400000000, -0.0002940100000000, 0.0004963000000000 ] - [ 0.0000988800000000, 0.0000692900000000, 0.0000692900000000 ] - [ 0.0004993400000000, 0.0005116600000000, 0.0005116600000000 ] - [ 0.0153089800000000, 0.0092410800000000, 0.0092410800000000 ] - [ -0.0003999400000000, 0.0003275900000000, 0.0001064400000000 ] - [ -0.0003999400000000, 0.0001064400000000, 0.0003275900000000 ] - [ 0.0018080300000000, 0.0024548900000000, 0.0024548900000000 ] - [ -0.0004842400000000, -0.0001957700000000, -0.0001957700000000 ] - [ 0.0064670600000000, -0.0016131100000000, -0.0040225700000000 ] - [ 0.0064670600000000, -0.0040225700000000, -0.0016131100000000 ] - [ -0.0002191700000000, -0.0003318000000000, -0.0003318000000000 ] - [ 0.0007560200000000, 0.0000660400000000, 0.0000319300000000 ] - [ -0.0680670800000000, -0.0041437900000000, -0.0041437900000000 ] - [ 0.0053379700000000, -0.0099498000000000, -0.0004867200000000 ] - [ 0.0053379700000000, -0.0004867200000000, -0.0099498000000000 ] - [ 0.0021946100000000, -0.0004513200000000, 0.0059247700000000 ] - [ 0.0021946100000000, 0.0059247700000000, -0.0004513200000000 ] - [ 0.0014145300000000, -0.0009318700000000, -0.0012324500000000 ] - [ 0.0042433000000000, 0.0000259100000000, 0.0057438000000000 ] - [ 0.0133542900000000, -0.0033754400000000, -0.0033754400000000 ] - [ 0.0002937200000000, -0.0003524500000000, 0.0000718800000000 ] - [ -0.0000839500000000, 0.0033384100000000, 0.0013039400000000 ] - [ 0.0002937200000000, 0.0000718800000000, -0.0003524500000000 ] - [ 0.0004111700000000, -0.0000439000000000, -0.0000439000000000 ] - [ -0.0004021200000000, -0.0007116100000000, -0.0008250700000000 ] - [ 0.0000304400000000, 0.0000347400000000, 0.0000251700000000 ] - [ -0.0000398500000000, -0.0007331700000000, -0.0007331700000000 ] - [ -0.0000839500000000, 0.0013039400000000, 0.0033384100000000 ] - [ 0.0003434600000000, 0.0000903200000000, 0.0000903200000000 ] - [ 0.0006496500000000, -0.0003007900000000, 0.0000490800000000 ] - [ 0.0006496500000000, 0.0000490800000000, -0.0003007900000000 ] - [ 0.0002515200000000, 0.0000828500000000, 0.0002978300000000 ] - [ 0.0002515200000000, 0.0002978300000000, 0.0000828500000000 ] - [ -0.0004021200000000, -0.0008250700000000, -0.0007116100000000 ] - [ 0.0000304400000000, 0.0000251700000000, 0.0000347400000000 ] - [ 0.0000317100000000, -0.0000810600000000, -0.0000810600000000 ] - [ -0.0010051900000000, -0.0004902300000000, 0.0008199600000000 ] - [ 0.0007560200000000, 0.0000319300000000, 0.0000660400000000 ] - [ -0.0010051900000000, 0.0008199600000000, -0.0004902300000000 ] - [ -0.0032896300000000, 0.0004843000000000, 0.0004843000000000 ] - [ 0.0014145300000000, -0.0012324500000000, -0.0009318700000000 ] - [ 0.0042433000000000, 0.0057438000000000, 0.0000259100000000 ]- atom: 35 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000949800000000, -0.0000581600000000, 0.0000255200000000 ] - [ -0.0008598000000000, -0.0002232200000000, -0.0003671900000000 ] - [ -0.0006459500000000, -0.0001395200000000, 0.0002331100000000 ] - [ -0.0000185900000000, 0.0004525600000000, 0.0004525600000000 ] - [ -0.0006459500000000, 0.0002331100000000, -0.0001395200000000 ] - [ -0.0003491800000000, -0.0003051300000000, 0.0002063300000000 ] - [ 0.0008453400000000, 0.0008922900000000, 0.0001069800000000 ] - [ 0.0003493500000000, -0.0002389300000000, -0.0000706600000000 ] - [ 0.0006173000000000, 0.0001736800000000, -0.0005052200000000 ] - [ 0.0008453400000000, 0.0001069800000000, 0.0008922900000000 ] - [ 0.0001490900000000, 0.0000894400000000, -0.0001793700000000 ] - [ -0.0011437700000000, -0.0000059300000000, -0.0000059300000000 ] - [ 0.0006173000000000, -0.0005052200000000, 0.0001736800000000 ] - [ 0.0003493500000000, -0.0000706600000000, -0.0002389300000000 ] - [ -0.0000813700000000, -0.0000157900000000, 0.0003778300000000 ] - [ 0.0002449800000000, 0.0003514300000000, 0.0003514300000000 ] - [ -0.0000813700000000, 0.0003778300000000, -0.0000157900000000 ] - [ 0.0001490900000000, -0.0001793700000000, 0.0000894400000000 ] - [ -0.0000525200000000, 0.0002436900000000, -0.0000364500000000 ] - [ -0.0008598000000000, -0.0003671900000000, -0.0002232200000000 ] - [ -0.0000949800000000, 0.0000255200000000, -0.0000581600000000 ] - [ -0.0000525200000000, -0.0000364500000000, 0.0002436900000000 ] - [ -0.0003491800000000, 0.0002063300000000, -0.0003051300000000 ] - [ -0.0000114000000000, -0.0002559900000000, -0.0002559900000000 ] - [ -0.0006102700000000, -0.0004376600000000, -0.0004376600000000 ] - [ -0.0139856700000000, -0.0090763400000000, -0.0090763400000000 ] - [ 0.0004771800000000, -0.0004329900000000, -0.0000238900000000 ] - [ 0.0004771800000000, -0.0000238900000000, -0.0004329900000000 ] - [ -0.0019259800000000, -0.0023465000000000, -0.0023465000000000 ] - [ 0.0003270600000000, 0.0000616400000000, 0.0000616400000000 ] - [ -0.0063424200000000, 0.0014477400000000, 0.0041601000000000 ] - [ -0.0063424200000000, 0.0041601000000000, 0.0014477400000000 ] - [ 0.0003553300000000, 0.0002750500000000, 0.0002750500000000 ] - [ -0.0008171200000000, 0.0000013200000000, -0.0001677700000000 ] - [ 0.0663431600000000, 0.0042075400000000, 0.0042075400000000 ] - [ -0.0049512400000000, 0.0095398300000000, 0.0007788600000000 ] - [ -0.0049512400000000, 0.0007788600000000, 0.0095398300000000 ] - [ -0.0020964100000000, 0.0004933300000000, -0.0056937900000000 ] - [ -0.0020964100000000, -0.0056937900000000, 0.0004933300000000 ] - [ -0.0013488000000000, 0.0008163000000000, 0.0011817600000000 ] - [ -0.0044157300000000, 0.0000369900000000, -0.0058812300000000 ] - [ -0.0130743600000000, 0.0033829900000000, 0.0033829900000000 ] - [ -0.0003399900000000, 0.0004964400000000, -0.0001231800000000 ] - [ 0.0000214900000000, -0.0033959000000000, -0.0012299100000000 ] - [ -0.0003399900000000, -0.0001231800000000, 0.0004964400000000 ] - [ -0.0007211500000000, -0.0002697100000000, -0.0002697100000000 ] - [ 0.0004566300000000, 0.0006321500000000, 0.0007116200000000 ] - [ -0.0001675900000000, -0.0000758400000000, 0.0000289500000000 ] - [ 0.0001724800000000, 0.0006781500000000, 0.0006781500000000 ] - [ 0.0000214900000000, -0.0012299100000000, -0.0033959000000000 ] - [ -0.0006767200000000, 0.0002466600000000, 0.0002466600000000 ] - [ -0.0003159300000000, -0.0000160000000000, 0.0002694900000000 ] - [ -0.0003159300000000, 0.0002694900000000, -0.0000160000000000 ] - [ -0.0001968100000000, -0.0000295500000000, -0.0001327100000000 ] - [ -0.0001968100000000, -0.0001327100000000, -0.0000295500000000 ] - [ 0.0004566300000000, 0.0007116200000000, 0.0006321500000000 ] - [ -0.0001675900000000, 0.0000289500000000, -0.0000758400000000 ] - [ 0.0001634100000000, 0.0001390400000000, 0.0001390400000000 ] - [ 0.0009448200000000, 0.0006231300000000, -0.0008620100000000 ] - [ -0.0008171200000000, -0.0001677700000000, 0.0000013200000000 ] - [ 0.0009448200000000, -0.0008620100000000, 0.0006231300000000 ] - [ 0.0029907700000000, -0.0007654100000000, -0.0007654100000000 ] - [ -0.0013488000000000, 0.0011817600000000, 0.0008163000000000 ] - [ -0.0044157300000000, -0.0058812300000000, 0.0000369900000000 ]