# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/57e43577-67b8-4b66-a8a5-92558aee238b/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 Cs6Cl4O / R-3c (167) / materials id 29983](https://mdr.nims.go.jp/datasets/27c21b26-001f-4d67-8c11-94a0fc87b6db) ## 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: "R-3c" number: 167 Hall_symbol: "-R 3 2\"c"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.567270656666674, 3.791615486666663, 5.511380213333328 ] # a - [ -6.567270663333326, 3.791615486666663, 5.511380213333328 ] # b - [ 0.000000006666674, -7.583230973333337, 5.511380213333328 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: Cl # 3 coordinates: [ 0.750000000000000, 0.750000010000001, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.250000000000000, 0.250000010000003, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.363882310000000, 0.749999990000000, 0.136117690000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.750000000000000, 0.136117680000000, 0.363882310000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.136117690000000, 0.363882300000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.636117690000000, 0.250000000000001, 0.863882310000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.250000000000000, 0.863882310000001, 0.636117690000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.863882310000000, 0.636117690000001, 0.250000000000000 ] mass: 35.453000 - symbol: Cs # 11 coordinates: [ 0.935217700000000, 0.055896620000001, 0.711216190000000 ] mass: 132.905452 - symbol: Cs # 12 coordinates: [ 0.711216190000000, 0.935217700000001, 0.055896620000000 ] mass: 132.905452 - symbol: Cs # 13 coordinates: [ 0.055896620000000, 0.711216190000001, 0.935217700000000 ] mass: 132.905452 - symbol: Cs # 14 coordinates: [ 0.444103380000000, 0.564782300000001, 0.788783810000000 ] mass: 132.905452 - symbol: Cs # 15 coordinates: [ 0.564782300000000, 0.788783810000001, 0.444103380000000 ] mass: 132.905452 - symbol: Cs # 16 coordinates: [ 0.788783810000000, 0.444103380000001, 0.564782300000000 ] mass: 132.905452 - symbol: Cs # 17 coordinates: [ 0.288783810000000, 0.064782290000000, 0.944103380000000 ] mass: 132.905452 - symbol: Cs # 18 coordinates: [ 0.064782290000000, 0.944103380000000, 0.288783810000000 ] mass: 132.905452 - symbol: Cs # 19 coordinates: [ 0.944103380000000, 0.288783810000000, 0.064782290000000 ] mass: 132.905452 - symbol: Cs # 20 coordinates: [ 0.555896610000000, 0.435217700000000, 0.211216190000000 ] mass: 132.905452 - symbol: Cs # 21 coordinates: [ 0.435217700000000, 0.211216190000000, 0.555896610000000 ] mass: 132.905452 - symbol: Cs # 22 coordinates: [ 0.211216190000000, 0.555896610000000, 0.435217700000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.076135129170997, 0.043956637350633, 0.060480917743058 ] # a* - [ -0.076135129170997, 0.043956637216767, 0.060480917743059 ] # b* - [ 0.000000000000000, -0.087913274567400, 0.060480917743058 ] # c*unit_cell: lattice: - [ 13.134541320000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.567270670000000, 11.374846460000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.534140640000000 ] # c points: - symbol: O # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 15.999400 reduced_to: 2 - symbol: Cl # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.416666670000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.916666670000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.280548980000000, 0.947215640000000, 0.083333330000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.666666670000000, 0.719451020000000, 0.083333330000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.052784360000000, 0.333333330000000, 0.083333330000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.386117690000000, 0.386117690000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.000000000000000, 0.613882310000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.613882310000000, 0.000000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 17 coordinates: [ 0.947215640000000, 0.280548980000000, 0.416666670000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 18 coordinates: [ 0.333333330000000, 0.052784360000000, 0.416666670000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 19 coordinates: [ 0.719451020000000, 0.666666670000000, 0.416666670000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 20 coordinates: [ 0.052784360000000, 0.719451020000000, 0.583333330000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 21 coordinates: [ 0.666666670000000, 0.947215640000000, 0.583333330000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 22 coordinates: [ 0.280548980000000, 0.333333330000000, 0.583333330000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.083333330000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.583333330000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 25 coordinates: [ 0.613882310000000, 0.613882310000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 26 coordinates: [ 0.000000000000000, 0.386117690000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 27 coordinates: [ 0.386117690000000, 0.000000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 28 coordinates: [ 0.719451020000000, 0.052784360000000, 0.916666670000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 29 coordinates: [ 0.333333330000000, 0.280548980000000, 0.916666670000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 30 coordinates: [ 0.947215640000000, 0.666666670000000, 0.916666670000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cs # 31 coordinates: [ 0.701107530000000, 0.522893980000000, 0.234110170000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 32 coordinates: [ 0.477106020000000, 0.178213550000000, 0.234110170000000 ] mass: 132.905452 reduced_to: 32 - symbol: Cs # 33 coordinates: [ 0.821786450000000, 0.298892470000000, 0.234110170000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 34 coordinates: [ 0.178213550000000, 0.477106020000000, 0.265889830000000 ] mass: 132.905452 reduced_to: 34 - symbol: Cs # 35 coordinates: [ 0.298892470000000, 0.821786450000000, 0.265889830000000 ] mass: 132.905452 reduced_to: 35 - symbol: Cs # 36 coordinates: [ 0.522893980000000, 0.701107530000000, 0.265889830000000 ] mass: 132.905452 reduced_to: 36 - symbol: Cs # 37 coordinates: [ 0.189560650000000, 0.155119780000000, 0.099223160000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 38 coordinates: [ 0.965559130000000, 0.810439350000000, 0.099223160000000 ] mass: 132.905452 reduced_to: 38 - symbol: Cs # 39 coordinates: [ 0.844880220000000, 0.034440870000000, 0.099223160000000 ] mass: 132.905452 reduced_to: 39 - symbol: Cs # 40 coordinates: [ 0.488453110000000, 0.856227310000000, 0.067443500000000 ] mass: 132.905452 reduced_to: 40 - symbol: Cs # 41 coordinates: [ 0.367774200000000, 0.511546890000000, 0.067443500000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 42 coordinates: [ 0.143772690000000, 0.632225800000000, 0.067443500000000 ] mass: 132.905452 reduced_to: 42 - symbol: Cs # 43 coordinates: [ 0.367774200000000, 0.856227310000000, 0.567443500000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 44 coordinates: [ 0.143772690000000, 0.511546890000000, 0.567443500000000 ] mass: 132.905452 reduced_to: 32 - symbol: Cs # 45 coordinates: [ 0.488453110000000, 0.632225800000000, 0.567443500000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 46 coordinates: [ 0.844880220000000, 0.810439350000000, 0.599223160000000 ] mass: 132.905452 reduced_to: 34 - symbol: Cs # 47 coordinates: [ 0.965559130000000, 0.155119780000000, 0.599223160000000 ] mass: 132.905452 reduced_to: 35 - symbol: Cs # 48 coordinates: [ 0.189560650000000, 0.034440870000000, 0.599223160000000 ] mass: 132.905452 reduced_to: 36 - symbol: Cs # 49 coordinates: [ 0.856227310000000, 0.488453110000000, 0.432556500000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 50 coordinates: [ 0.632225800000000, 0.143772690000000, 0.432556500000000 ] mass: 132.905452 reduced_to: 38 - symbol: Cs # 51 coordinates: [ 0.511546890000000, 0.367774200000000, 0.432556500000000 ] mass: 132.905452 reduced_to: 39 - symbol: Cs # 52 coordinates: [ 0.155119780000000, 0.189560650000000, 0.400776840000000 ] mass: 132.905452 reduced_to: 40 - symbol: Cs # 53 coordinates: [ 0.034440870000000, 0.844880220000000, 0.400776840000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 54 coordinates: [ 0.810439350000000, 0.965559130000000, 0.400776840000000 ] mass: 132.905452 reduced_to: 42 - symbol: Cs # 55 coordinates: [ 0.034440870000000, 0.189560650000000, 0.900776840000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 56 coordinates: [ 0.810439350000000, 0.844880220000000, 0.900776840000000 ] mass: 132.905452 reduced_to: 32 - symbol: Cs # 57 coordinates: [ 0.155119780000000, 0.965559130000000, 0.900776840000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 58 coordinates: [ 0.511546890000000, 0.143772690000000, 0.932556500000000 ] mass: 132.905452 reduced_to: 34 - symbol: Cs # 59 coordinates: [ 0.632225800000000, 0.488453110000000, 0.932556500000000 ] mass: 132.905452 reduced_to: 35 - symbol: Cs # 60 coordinates: [ 0.856227310000000, 0.367774200000000, 0.932556500000000 ] mass: 132.905452 reduced_to: 36 - symbol: Cs # 61 coordinates: [ 0.522893980000000, 0.821786450000000, 0.765889830000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 62 coordinates: [ 0.298892470000000, 0.477106020000000, 0.765889830000000 ] mass: 132.905452 reduced_to: 38 - symbol: Cs # 63 coordinates: [ 0.178213550000000, 0.701107530000000, 0.765889830000000 ] mass: 132.905452 reduced_to: 39 - symbol: Cs # 64 coordinates: [ 0.821786450000000, 0.522893980000000, 0.734110170000000 ] mass: 132.905452 reduced_to: 40 - symbol: Cs # 65 coordinates: [ 0.701107530000000, 0.178213550000000, 0.734110170000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 66 coordinates: [ 0.477106020000000, 0.298892470000000, 0.734110170000000 ] mass: 132.905452 reduced_to: 42supercell: lattice: - [ 13.134541320000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.567270670000000, 11.374846460000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.534140640000000 ] # c points: - symbol: O # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 15.999400 reduced_to: 2 - symbol: Cl # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.416666670000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.916666670000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.280548980000000, 0.947215640000000, 0.083333330000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.666666670000000, 0.719451020000000, 0.083333330000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.052784360000000, 0.333333330000000, 0.083333330000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.386117690000000, 0.386117690000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.000000000000000, 0.613882310000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.613882310000000, 0.000000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 17 coordinates: [ 0.947215640000000, 0.280548980000000, 0.416666670000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 18 coordinates: [ 0.333333330000000, 0.052784360000000, 0.416666670000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 19 coordinates: [ 0.719451020000000, 0.666666670000000, 0.416666670000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 20 coordinates: [ 0.052784360000000, 0.719451020000000, 0.583333330000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 21 coordinates: [ 0.666666670000000, 0.947215640000000, 0.583333330000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 22 coordinates: [ 0.280548980000000, 0.333333330000000, 0.583333330000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.083333330000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.583333330000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 25 coordinates: [ 0.613882310000000, 0.613882310000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 26 coordinates: [ 0.000000000000000, 0.386117690000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 27 coordinates: [ 0.386117690000000, 0.000000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 28 coordinates: [ 0.719451020000000, 0.052784360000000, 0.916666670000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 29 coordinates: [ 0.333333330000000, 0.280548980000000, 0.916666670000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 30 coordinates: [ 0.947215640000000, 0.666666670000000, 0.916666670000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cs # 31 coordinates: [ 0.701107530000000, 0.522893980000000, 0.234110170000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 32 coordinates: [ 0.477106020000000, 0.178213550000000, 0.234110170000000 ] mass: 132.905452 reduced_to: 32 - symbol: Cs # 33 coordinates: [ 0.821786450000000, 0.298892470000000, 0.234110170000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 34 coordinates: [ 0.178213550000000, 0.477106020000000, 0.265889830000000 ] mass: 132.905452 reduced_to: 34 - symbol: Cs # 35 coordinates: [ 0.298892470000000, 0.821786450000000, 0.265889830000000 ] mass: 132.905452 reduced_to: 35 - symbol: Cs # 36 coordinates: [ 0.522893980000000, 0.701107530000000, 0.265889830000000 ] mass: 132.905452 reduced_to: 36 - symbol: Cs # 37 coordinates: [ 0.189560650000000, 0.155119780000000, 0.099223160000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 38 coordinates: [ 0.965559130000000, 0.810439350000000, 0.099223160000000 ] mass: 132.905452 reduced_to: 38 - symbol: Cs # 39 coordinates: [ 0.844880220000000, 0.034440870000000, 0.099223160000000 ] mass: 132.905452 reduced_to: 39 - symbol: Cs # 40 coordinates: [ 0.488453110000000, 0.856227310000000, 0.067443500000000 ] mass: 132.905452 reduced_to: 40 - symbol: Cs # 41 coordinates: [ 0.367774200000000, 0.511546890000000, 0.067443500000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 42 coordinates: [ 0.143772690000000, 0.632225800000000, 0.067443500000000 ] mass: 132.905452 reduced_to: 42 - symbol: Cs # 43 coordinates: [ 0.367774200000000, 0.856227310000000, 0.567443500000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 44 coordinates: [ 0.143772690000000, 0.511546890000000, 0.567443500000000 ] mass: 132.905452 reduced_to: 32 - symbol: Cs # 45 coordinates: [ 0.488453110000000, 0.632225800000000, 0.567443500000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 46 coordinates: [ 0.844880220000000, 0.810439350000000, 0.599223160000000 ] mass: 132.905452 reduced_to: 34 - symbol: Cs # 47 coordinates: [ 0.965559130000000, 0.155119780000000, 0.599223160000000 ] mass: 132.905452 reduced_to: 35 - symbol: Cs # 48 coordinates: [ 0.189560650000000, 0.034440870000000, 0.599223160000000 ] mass: 132.905452 reduced_to: 36 - symbol: Cs # 49 coordinates: [ 0.856227310000000, 0.488453110000000, 0.432556500000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 50 coordinates: [ 0.632225800000000, 0.143772690000000, 0.432556500000000 ] mass: 132.905452 reduced_to: 38 - symbol: Cs # 51 coordinates: [ 0.511546890000000, 0.367774200000000, 0.432556500000000 ] mass: 132.905452 reduced_to: 39 - symbol: Cs # 52 coordinates: [ 0.155119780000000, 0.189560650000000, 0.400776840000000 ] mass: 132.905452 reduced_to: 40 - symbol: Cs # 53 coordinates: [ 0.034440870000000, 0.844880220000000, 0.400776840000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 54 coordinates: [ 0.810439350000000, 0.965559130000000, 0.400776840000000 ] mass: 132.905452 reduced_to: 42 - symbol: Cs # 55 coordinates: [ 0.034440870000000, 0.189560650000000, 0.900776840000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 56 coordinates: [ 0.810439350000000, 0.844880220000000, 0.900776840000000 ] mass: 132.905452 reduced_to: 32 - symbol: Cs # 57 coordinates: [ 0.155119780000000, 0.965559130000000, 0.900776840000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 58 coordinates: [ 0.511546890000000, 0.143772690000000, 0.932556500000000 ] mass: 132.905452 reduced_to: 34 - symbol: Cs # 59 coordinates: [ 0.632225800000000, 0.488453110000000, 0.932556500000000 ] mass: 132.905452 reduced_to: 35 - symbol: Cs # 60 coordinates: [ 0.856227310000000, 0.367774200000000, 0.932556500000000 ] mass: 132.905452 reduced_to: 36 - symbol: Cs # 61 coordinates: [ 0.522893980000000, 0.821786450000000, 0.765889830000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 62 coordinates: [ 0.298892470000000, 0.477106020000000, 0.765889830000000 ] mass: 132.905452 reduced_to: 38 - symbol: Cs # 63 coordinates: [ 0.178213550000000, 0.701107530000000, 0.765889830000000 ] mass: 132.905452 reduced_to: 39 - symbol: Cs # 64 coordinates: [ 0.821786450000000, 0.522893980000000, 0.734110170000000 ] mass: 132.905452 reduced_to: 40 - symbol: Cs # 65 coordinates: [ 0.701107530000000, 0.178213550000000, 0.734110170000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 66 coordinates: [ 0.477106020000000, 0.298892470000000, 0.734110170000000 ] mass: 132.905452 reduced_to: 42displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0289183500000000, 0.0000344100000000, 0.0001568900000000 ] - [ 0.0005798400000000, -0.0003344300000000, -0.0000002000000000 ] - [ 0.0008009100000000, 0.0000057400000000, 0.0000033000000000 ] - [ 0.0005845200000000, -0.0003452200000000, -0.0000469500000000 ] - [ 0.0007946500000000, -0.0000013400000000, -0.0000420200000000 ] - [ -0.0004972200000000, 0.0001022500000000, 0.0000478400000000 ] - [ -0.0020709000000000, -0.0000147200000000, -0.0000310600000000 ] - [ -0.0020942000000000, -0.0000162800000000, 0.0000252900000000 ] - [ -0.0004687100000000, -0.0025571300000000, 0.0008773600000000 ] - [ 0.0020426100000000, 0.0012770300000000, -0.0013574000000000 ] - [ -0.0004166800000000, 0.0015212600000000, 0.0004601700000000 ] - [ 0.0002379200000000, -0.0013033000000000, 0.0008908300000000 ] - [ 0.0027684100000000, 0.0000387000000000, -0.0013624500000000 ] - [ -0.0018409600000000, 0.0014901400000000, 0.0004672700000000 ] - [ 0.0001470900000000, 0.0000463100000000, 0.0000023100000000 ] - [ 0.0004977700000000, 0.0000451700000000, -0.0000019500000000 ] - [ -0.0000212900000000, -0.0001191200000000, -0.0003743500000000 ] - [ -0.0000573800000000, -0.0004559900000000, -0.0008333200000000 ] - [ 0.0023417100000000, -0.0002746500000000, 0.0012525300000000 ] - [ 0.0004252700000000, 0.0006219300000000, -0.0001032200000000 ] - [ 0.0002786000000000, -0.0004988300000000, 0.0001206700000000 ] - [ -0.0007810700000000, -0.0001074800000000, -0.0000622900000000 ] - [ 0.0004949200000000, 0.0000379000000000, -0.0000155900000000 ] - [ 0.0001468900000000, 0.0000425700000000, -0.0000114000000000 ] - [ -0.0002754900000000, -0.0006165300000000, -0.0000850700000000 ] - [ -0.0004427400000000, 0.0007228000000000, 0.0001345400000000 ] - [ 0.0006419600000000, -0.0000933000000000, -0.0000443900000000 ] - [ 0.0006712000000000, 0.0010841800000000, -0.0003631000000000 ] - [ 0.0006436200000000, -0.0016660000000000, -0.0008290700000000 ] - [ 0.0009408600000000, -0.0002709900000000, 0.0012520000000000 ] - [ -0.0020988800000000, 0.0002262700000000, -0.0002893300000000 ] - [ 0.0007885700000000, 0.0005272100000000, -0.0001076300000000 ] - [ -0.0006504800000000, -0.0000366100000000, 0.0000858300000000 ] - [ 0.0029713800000000, 0.0016852800000000, -0.0006833100000000 ] - [ 0.0055015800000000, -0.0013480500000000, -0.0009944800000000 ] - [ 0.0069521300000000, 0.0002188900000000, 0.0020531000000000 ] - [ -0.0004324800000000, 0.0011809000000000, 0.0007920700000000 ] - [ -0.0009441400000000, 0.0009654200000000, 0.0006246600000000 ] - [ -0.0006009000000000, -0.0014204200000000, 0.0009837100000000 ] - [ 0.0034594800000000, 0.0011468900000000, -0.0001711700000000 ] - [ 0.0048225200000000, -0.0015577900000000, -0.0005527300000000 ] - [ 0.0068429800000000, 0.0010321100000000, 0.0024982700000000 ] - [ 0.0002714400000000, -0.0002799800000000, 0.0008842500000000 ] - [ 0.0002370700000000, 0.0002173400000000, 0.0008223500000000 ] - [ 0.0000819800000000, 0.0000919300000000, 0.0003124900000000 ] - [ -0.0007935500000000, 0.0001734600000000, 0.0006454100000000 ] - [ 0.0005804100000000, 0.0002417700000000, 0.0008045400000000 ] - [ -0.0000617000000000, -0.0006570100000000, 0.0009505600000000 ] - [ -0.0006734500000000, -0.0002960200000000, -0.0003518400000000 ] - [ 0.0000936800000000, 0.0001215400000000, -0.0007017200000000 ] - [ -0.0000273800000000, 0.0004729700000000, -0.0009348800000000 ] - [ 0.0006522800000000, -0.0004151900000000, -0.0007343200000000 ] - [ -0.0014861200000000, -0.0001285500000000, -0.0002543700000000 ] - [ -0.0007554300000000, -0.0000518300000000, -0.0013953000000000 ] - [ -0.0004402500000000, -0.0003882900000000, -0.0008410900000000 ] - [ 0.0000361200000000, -0.0005088700000000, -0.0004885100000000 ] - [ -0.0002024400000000, 0.0011942200000000, -0.0010745800000000 ] - [ 0.0001154500000000, 0.0000980500000000, -0.0006056200000000 ] - [ -0.0007717600000000, 0.0000853300000000, -0.0001247700000000 ] - [ -0.0009348400000000, -0.0007744000000000, -0.0012710400000000 ] - [ -0.0005337400000000, 0.0003391300000000, 0.0002529600000000 ] - [ 0.0007642000000000, 0.0003264500000000, 0.0003167900000000 ] - [ 0.0003546700000000, -0.0006405200000000, -0.0002594900000000 ] - [ 0.0003862200000000, -0.0005524900000000, -0.0002586000000000 ] - [ -0.0006392600000000, -0.0004117500000000, -0.0001021600000000 ] - [ -0.0000190700000000, 0.0007275200000000, 0.0000427700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0299275100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003143600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011297700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003588600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010792000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024458700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030465800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030643200000000 ] - [ 0.0004238500000000, -0.0015474900000000, -0.0017310400000000 ] - [ -0.0015520900000000, 0.0004066800000000, -0.0017310400000000 ] - [ 0.0011282400000000, 0.0011408000000000, -0.0017310400000000 ] - [ 0.0011292500000000, -0.0003055200000000, -0.0017129300000000 ] - [ -0.0008292100000000, -0.0008252000000000, -0.0017129300000000 ] - [ -0.0003000400000000, 0.0011307200000000, -0.0017129300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007615900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009656800000000 ] - [ -0.0009884800000000, -0.0012647800000000, 0.0009832800000000 ] - [ -0.0006010900000000, 0.0014884400000000, 0.0009832800000000 ] - [ 0.0015895700000000, -0.0002236600000000, 0.0009832800000000 ] - [ 0.0002913200000000, 0.0005456700000000, 0.0007394300000000 ] - [ 0.0003269000000000, -0.0005251300000000, 0.0007394300000000 ] - [ -0.0006182300000000, -0.0000205400000000, 0.0007394300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009776900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007462000000000 ] - [ -0.0004100000000000, -0.0006901500000000, 0.0007547700000000 ] - [ -0.0003926900000000, 0.0007001500000000, 0.0007547700000000 ] - [ 0.0008026900000000, -0.0000099900000000, 0.0007547700000000 ] - [ -0.0002738900000000, -0.0000425800000000, 0.0009644600000000 ] - [ 0.0001000700000000, 0.0002584900000000, 0.0009644600000000 ] - [ 0.0001738300000000, -0.0002159100000000, 0.0009644600000000 ] - [ -0.0008502600000000, -0.0001688400000000, 0.0007885300000000 ] - [ 0.0005713500000000, -0.0006519300000000, 0.0007885300000000 ] - [ 0.0002789100000000, 0.0008207700000000, 0.0007885300000000 ] - [ -0.0015561300000000, -0.0019703800000000, 0.0050382600000000 ] - [ -0.0009283400000000, 0.0023328400000000, 0.0050382600000000 ] - [ 0.0024844700000000, -0.0003624600000000, 0.0050382600000000 ] - [ -0.0006491400000000, 0.0000094200000000, 0.0016948200000000 ] - [ 0.0003327200000000, 0.0005574600000000, 0.0016948200000000 ] - [ 0.0003164100000000, -0.0005668800000000, 0.0016948200000000 ] - [ -0.0006924800000000, -0.0023413700000000, 0.0058205500000000 ] - [ -0.0016814400000000, 0.0017703900000000, 0.0058205500000000 ] - [ 0.0023739300000000, 0.0005709800000000, 0.0058205500000000 ] - [ 0.0000574400000000, -0.0003249100000000, -0.0005870300000000 ] - [ 0.0002526700000000, 0.0002122000000000, -0.0005870300000000 ] - [ -0.0003101000000000, 0.0001127200000000, -0.0005870300000000 ] - [ -0.0005791600000000, 0.0003796700000000, 0.0001129200000000 ] - [ 0.0006183800000000, 0.0003117300000000, 0.0001129200000000 ] - [ -0.0000392200000000, -0.0006914000000000, 0.0001129200000000 ] - [ 0.0000773000000000, -0.0000599000000000, -0.0009114700000000 ] - [ -0.0000905200000000, -0.0000370000000000, -0.0009114700000000 ] - [ 0.0000132200000000, 0.0000968900000000, -0.0009114700000000 ] - [ 0.0005432400000000, 0.0001993100000000, -0.0011779800000000 ] - [ -0.0000990100000000, -0.0005701100000000, -0.0011779800000000 ] - [ -0.0004442300000000, 0.0003708000000000, -0.0011779800000000 ] - [ -0.0006239000000000, -0.0005473600000000, -0.0010445900000000 ] - [ 0.0007859800000000, -0.0002666300000000, -0.0010445900000000 ] - [ -0.0001620800000000, 0.0008139900000000, -0.0010445900000000 ] - [ 0.0000179900000000, 0.0007028200000000, -0.0010396100000000 ] - [ 0.0005996700000000, -0.0003669900000000, -0.0010396100000000 ] - [ -0.0006176600000000, -0.0003358300000000, -0.0010396100000000 ] - [ -0.0005206000000000, 0.0003392100000000, -0.0011503000000000 ] - [ 0.0005540700000000, 0.0002812500000000, -0.0011503000000000 ] - [ -0.0000334600000000, -0.0006204600000000, -0.0011503000000000 ] - [ 0.0005965900000000, -0.0003531700000000, -0.0007852100000000 ] - [ -0.0006041500000000, -0.0003400800000000, -0.0007852100000000 ] - [ 0.0000075600000000, 0.0006932500000000, -0.0007852100000000 ]- atom: 7 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0020962300000000, 0.0000166600000000, 0.0000049900000000 ] - [ 0.0001505400000000, 0.0000444500000000, 0.0000215500000000 ] - [ 0.0004980400000000, -0.0000383800000000, 0.0000223700000000 ] - [ 0.0004980400000000, 0.0000383800000000, -0.0000223700000000 ] - [ 0.0001505400000000, -0.0000444500000000, -0.0000215500000000 ] - [ -0.0020962300000000, -0.0000166600000000, -0.0000049900000000 ] - [ -0.0119956400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001321100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002261200000000, -0.0008143300000000, 0.0004651100000000 ] - [ 0.0000436000000000, 0.0006755600000000, -0.0007305600000000 ] - [ 0.0007391400000000, 0.0001385000000000, 0.0002413200000000 ] - [ 0.0002727200000000, 0.0000234300000000, -0.0003600300000000 ] - [ 0.0010209900000000, -0.0004191500000000, 0.0005713400000000 ] - [ -0.0010904800000000, 0.0004731900000000, -0.0001888000000000 ] - [ 0.0000832900000000, 0.0000658800000000, 0.0000072800000000 ] - [ 0.0001942300000000, 0.0000007000000000, 0.0000061500000000 ] - [ -0.0002432700000000, -0.0000134700000000, 0.0000384300000000 ] - [ -0.0002432700000000, 0.0000134700000000, -0.0000384300000000 ] - [ 0.0018263400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0010209900000000, 0.0004191500000000, -0.0005713400000000 ] - [ 0.0002727200000000, -0.0000234300000000, 0.0003600300000000 ] - [ -0.0010904800000000, -0.0004731900000000, 0.0001888000000000 ] - [ 0.0000832900000000, -0.0000658800000000, -0.0000072800000000 ] - [ 0.0001942300000000, -0.0000007000000000, -0.0000061500000000 ] - [ 0.0000436000000000, -0.0006755600000000, 0.0007305600000000 ] - [ -0.0002261200000000, 0.0008143300000000, -0.0004651100000000 ] - [ 0.0007391400000000, -0.0001385000000000, -0.0002413200000000 ] - [ 0.0003288700000000, 0.0006647900000000, -0.0000111100000000 ] - [ 0.0003288700000000, -0.0006647900000000, 0.0000111100000000 ] - [ -0.0006137900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0010412500000000, -0.0001559000000000, -0.0004192600000000 ] - [ 0.0006597300000000, -0.0000495800000000, -0.0004332800000000 ] - [ -0.0002035900000000, 0.0004914100000000, -0.0005140000000000 ] - [ 0.0011033100000000, 0.0014456900000000, 0.0006517800000000 ] - [ 0.0024363800000000, -0.0017754500000000, 0.0013427600000000 ] - [ 0.0039527700000000, 0.0002936200000000, -0.0025817800000000 ] - [ -0.0006060800000000, 0.0003830500000000, 0.0004861900000000 ] - [ 0.0003458800000000, 0.0004084500000000, 0.0003601200000000 ] - [ -0.0000448100000000, -0.0008460000000000, 0.0005184300000000 ] - [ 0.0004281400000000, -0.0004183900000000, 0.0002584600000000 ] - [ -0.0000667100000000, 0.0002330300000000, 0.0003322700000000 ] - [ 0.0002817400000000, 0.0001855400000000, -0.0000864700000000 ] - [ 0.0011033100000000, -0.0014456900000000, -0.0006517800000000 ] - [ 0.0024363800000000, 0.0017754500000000, -0.0013427600000000 ] - [ 0.0039527700000000, -0.0002936200000000, 0.0025817800000000 ] - [ -0.0010412500000000, 0.0001559000000000, 0.0004192600000000 ] - [ 0.0006597300000000, 0.0000495800000000, 0.0004332800000000 ] - [ -0.0002035900000000, -0.0004914100000000, 0.0005140000000000 ] - [ -0.0011346600000000, -0.0003189900000000, -0.0000134300000000 ] - [ 0.0002904900000000, 0.0000533800000000, 0.0000985700000000 ] - [ -0.0004633700000000, 0.0002405500000000, 0.0001769100000000 ] - [ 0.0002904900000000, -0.0000533800000000, -0.0000985700000000 ] - [ -0.0011346600000000, 0.0003189900000000, 0.0000134300000000 ] - [ -0.0004633700000000, -0.0002405500000000, -0.0001769100000000 ] - [ -0.0001742500000000, -0.0002972700000000, -0.0000683000000000 ] - [ 0.0001951400000000, -0.0001832100000000, -0.0000969200000000 ] - [ -0.0001765800000000, 0.0003017800000000, -0.0000940000000000 ] - [ -0.0001742500000000, 0.0002972700000000, 0.0000683000000000 ] - [ 0.0001951400000000, 0.0001832100000000, 0.0000969200000000 ] - [ -0.0001765800000000, -0.0003017800000000, 0.0000940000000000 ] - [ -0.0000667100000000, -0.0002330300000000, -0.0003322700000000 ] - [ 0.0004281400000000, 0.0004183900000000, -0.0002584600000000 ] - [ 0.0002817400000000, -0.0001855400000000, 0.0000864700000000 ] - [ 0.0003458800000000, -0.0004084500000000, -0.0003601200000000 ] - [ -0.0006060800000000, -0.0003830500000000, -0.0004861900000000 ] - [ -0.0000448100000000, 0.0008460000000000, -0.0005184300000000 ]- atom: 7 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0020892200000000, -0.0000204100000000, 0.0000050600000000 ] - [ -0.0001501400000000, -0.0000436500000000, 0.0000218900000000 ] - [ -0.0004969200000000, 0.0000421600000000, 0.0000219900000000 ] - [ -0.0004969200000000, -0.0000421600000000, -0.0000219900000000 ] - [ -0.0001501400000000, 0.0000436500000000, -0.0000218900000000 ] - [ 0.0020892200000000, 0.0000204100000000, -0.0000050600000000 ] - [ 0.0118309200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001309400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004980200000000, -0.0004052800000000, -0.0004813300000000 ] - [ -0.0007361700000000, 0.0005611200000000, 0.0007104100000000 ] - [ 0.0006786300000000, -0.0001534000000000, -0.0002545400000000 ] - [ 0.0004475100000000, 0.0011947900000000, 0.0003753700000000 ] - [ -0.0003251900000000, -0.0008173100000000, -0.0005600900000000 ] - [ -0.0003291800000000, -0.0004568300000000, 0.0002058400000000 ] - [ -0.0000822200000000, -0.0000650900000000, 0.0000071500000000 ] - [ -0.0001948000000000, 0.0000005500000000, 0.0000063700000000 ] - [ -0.0004544400000000, -0.0011976800000000, -0.0000388700000000 ] - [ -0.0004544400000000, 0.0011976800000000, 0.0000388700000000 ] - [ -0.0004230000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003251900000000, 0.0008173100000000, 0.0005600900000000 ] - [ 0.0004475100000000, -0.0011947900000000, -0.0003753700000000 ] - [ -0.0003291800000000, 0.0004568300000000, -0.0002058400000000 ] - [ -0.0000822200000000, 0.0000650900000000, -0.0000071500000000 ] - [ -0.0001948000000000, -0.0000005500000000, -0.0000063700000000 ] - [ -0.0007361700000000, -0.0005611200000000, -0.0007104100000000 ] - [ -0.0004980200000000, 0.0004052800000000, 0.0004813300000000 ] - [ 0.0006786300000000, 0.0001534000000000, 0.0002545400000000 ] - [ 0.0003714100000000, 0.0005479900000000, 0.0000112900000000 ] - [ 0.0003714100000000, -0.0005479900000000, -0.0000112900000000 ] - [ -0.0007852800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001180000000000, -0.0005952700000000, -0.0004866400000000 ] - [ 0.0005714700000000, -0.0005762700000000, -0.0004726600000000 ] - [ 0.0001290100000000, 0.0008882600000000, -0.0003915900000000 ] - [ -0.0012797500000000, -0.0008233300000000, -0.0010011400000000 ] - [ -0.0018122100000000, 0.0016543800000000, -0.0017290800000000 ] - [ -0.0043149800000000, -0.0007470300000000, 0.0021248700000000 ] - [ -0.0006318000000000, 0.0002333200000000, 0.0004118500000000 ] - [ 0.0008068900000000, 0.0003545600000000, 0.0005382000000000 ] - [ 0.0001286600000000, -0.0005355100000000, 0.0003804400000000 ] - [ -0.0002420000000000, -0.0002072400000000, 0.0000848400000000 ] - [ -0.0005667400000000, -0.0000787100000000, 0.0000108000000000 ] - [ 0.0001680900000000, 0.0002880400000000, 0.0004285500000000 ] - [ -0.0012797500000000, 0.0008233300000000, 0.0010011400000000 ] - [ -0.0018122100000000, -0.0016543800000000, 0.0017290800000000 ] - [ -0.0043149800000000, 0.0007470300000000, -0.0021248700000000 ] - [ -0.0001180000000000, 0.0005952700000000, 0.0004866400000000 ] - [ 0.0005714700000000, 0.0005762700000000, 0.0004726600000000 ] - [ 0.0001290100000000, -0.0008882600000000, 0.0003915900000000 ] - [ 0.0005434200000000, 0.0004446600000000, 0.0001830200000000 ] - [ 0.0001125500000000, 0.0004032500000000, 0.0000708700000000 ] - [ 0.0006536400000000, -0.0008135200000000, -0.0000069000000000 ] - [ 0.0001125500000000, -0.0004032500000000, -0.0000708700000000 ] - [ 0.0005434200000000, -0.0004446600000000, -0.0001830200000000 ] - [ 0.0006536400000000, 0.0008135200000000, 0.0000069000000000 ] - [ -0.0002237500000000, -0.0001681500000000, -0.0000929800000000 ] - [ 0.0004072800000000, 0.0000703300000000, -0.0000645000000000 ] - [ -0.0000282400000000, 0.0002757900000000, -0.0000668900000000 ] - [ -0.0002237500000000, 0.0001681500000000, 0.0000929800000000 ] - [ 0.0004072800000000, -0.0000703300000000, 0.0000645000000000 ] - [ -0.0000282400000000, -0.0002757900000000, 0.0000668900000000 ] - [ -0.0005667400000000, 0.0000787100000000, -0.0000108000000000 ] - [ -0.0002420000000000, 0.0002072400000000, -0.0000848400000000 ] - [ 0.0001680900000000, -0.0002880400000000, -0.0004285500000000 ] - [ 0.0008068900000000, -0.0003545600000000, -0.0005382000000000 ] - [ -0.0006318000000000, -0.0002333200000000, -0.0004118500000000 ] - [ 0.0001286600000000, 0.0005355100000000, -0.0003804400000000 ]- atom: 7 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0030608900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007393600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009672300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010085400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006936500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030688000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0280817600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008842500000000 ] - [ -0.0000874200000000, -0.0010071800000000, 0.0008777200000000 ] - [ -0.0008285300000000, 0.0005792900000000, 0.0008777200000000 ] - [ 0.0009159500000000, 0.0004278800000000, 0.0008777200000000 ] - [ -0.0001421200000000, 0.0012492700000000, -0.0000874400000000 ] - [ 0.0011529600000000, -0.0005015500000000, -0.0000874400000000 ] - [ -0.0010108400000000, -0.0007477100000000, -0.0000874400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003093400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002450000000000 ] - [ -0.0003168500000000, -0.0006249300000000, -0.0008273300000000 ] - [ -0.0003827800000000, 0.0005868600000000, -0.0008273300000000 ] - [ 0.0006996300000000, 0.0000380600000000, -0.0008273300000000 ] - [ -0.0004550100000000, 0.0007363000000000, -0.0001088500000000 ] - [ 0.0008651600000000, 0.0000259000000000, -0.0001088500000000 ] - [ -0.0004101500000000, -0.0007622000000000, -0.0001088500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002961400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002607500000000 ] - [ 0.0001330000000000, -0.0006586000000000, 0.0008976600000000 ] - [ -0.0006368600000000, 0.0002141200000000, 0.0008976600000000 ] - [ 0.0005038600000000, 0.0004444800000000, 0.0008976600000000 ] - [ 0.0003928300000000, 0.0005829000000000, 0.0004816100000000 ] - [ 0.0003083900000000, -0.0006316500000000, 0.0004816100000000 ] - [ -0.0007012200000000, 0.0000487500000000, 0.0004816100000000 ] - [ -0.0003589600000000, -0.0006375800000000, 0.0001246700000000 ] - [ 0.0007316400000000, 0.0000079200000000, 0.0001246700000000 ] - [ -0.0003726800000000, 0.0006296600000000, 0.0001246700000000 ] - [ 0.0003782500000000, 0.0029294600000000, 0.0037204600000000 ] - [ 0.0023478600000000, -0.0017923000000000, 0.0037204600000000 ] - [ -0.0027261100000000, -0.0011371500000000, 0.0037204600000000 ] - [ -0.0006297500000000, 0.0002241900000000, 0.0005306800000000 ] - [ 0.0005090300000000, 0.0004332900000000, 0.0005306800000000 ] - [ 0.0001207200000000, -0.0006574700000000, 0.0005306800000000 ] - [ 0.0000925500000000, 0.0001801900000000, -0.0001854000000000 ] - [ 0.0001097800000000, -0.0001702400000000, -0.0001854000000000 ] - [ -0.0002023200000000, -0.0000099500000000, -0.0001854000000000 ] - [ -0.0009006600000000, 0.0024189200000000, 0.0044130200000000 ] - [ -0.0016445200000000, -0.0019894500000000, 0.0044130200000000 ] - [ 0.0025451800000000, -0.0004294700000000, 0.0044130200000000 ] - [ -0.0008181700000000, 0.0001067800000000, 0.0010086400000000 ] - [ 0.0005015600000000, 0.0006551600000000, 0.0010086400000000 ] - [ 0.0003166100000000, -0.0007619500000000, 0.0010086400000000 ] - [ -0.0000267300000000, -0.0000504600000000, -0.0000199600000000 ] - [ -0.0000303300000000, 0.0000483800000000, -0.0000199600000000 ] - [ 0.0000570600000000, 0.0000020800000000, -0.0000199600000000 ] - [ 0.0005655700000000, -0.0004788500000000, -0.0001307800000000 ] - [ -0.0006974800000000, -0.0002503700000000, -0.0001307800000000 ] - [ 0.0001319100000000, 0.0007292200000000, -0.0001307800000000 ] - [ -0.0006505100000000, -0.0002299100000000, -0.0012563700000000 ] - [ 0.0005243600000000, -0.0004484100000000, -0.0012563700000000 ] - [ 0.0001261500000000, 0.0006783100000000, -0.0012563700000000 ] - [ 0.0001187000000000, 0.0002931100000000, -0.0011451300000000 ] - [ 0.0001944900000000, -0.0002493500000000, -0.0011451300000000 ] - [ -0.0003131900000000, -0.0000437600000000, -0.0011451300000000 ] - [ -0.0009015400000000, -0.0000567900000000, -0.0007710100000000 ] - [ 0.0004015800000000, 0.0008091500000000, -0.0007710100000000 ] - [ 0.0004999600000000, -0.0007523600000000, -0.0007710100000000 ] - [ 0.0006644700000000, -0.0003135500000000, -0.0003518900000000 ] - [ -0.0006037800000000, -0.0004186700000000, -0.0003518900000000 ] - [ -0.0000606900000000, 0.0007322200000000, -0.0003518900000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001157900000000, -0.0021162400000000, 0.0008253000000000 ] - [ 0.0024059500000000, -0.0005021800000000, 0.0011937900000000 ] - [ 0.0000895600000000, -0.0000013300000000, -0.0000487100000000 ] - [ 0.0003072800000000, 0.0004820000000000, 0.0001878400000000 ] - [ 0.0003157700000000, 0.0010556600000000, -0.0006760300000000 ] - [ -0.0000800500000000, -0.0000905400000000, 0.0000776200000000 ] - [ 0.0001342000000000, -0.0002038700000000, 0.0002892100000000 ] - [ -0.0000896900000000, -0.0006374400000000, -0.0004881500000000 ] - [ -0.0148249500000000, 0.0026590100000000, -0.0025078800000000 ] - [ 0.0013044500000000, 0.0005145000000000, 0.0000689400000000 ] - [ 0.0012999800000000, -0.0005157600000000, -0.0000304200000000 ] - [ 0.0001432700000000, 0.0003345500000000, -0.0002088000000000 ] - [ -0.0000094300000000, -0.0002707600000000, -0.0003125500000000 ] - [ -0.0000423300000000, 0.0002556900000000, 0.0006609400000000 ] - [ 0.0003896400000000, -0.0000591000000000, 0.0004921000000000 ] - [ 0.0006742100000000, -0.0001446700000000, -0.0007914300000000 ] - [ -0.0002605700000000, -0.0006631900000000, 0.0000643700000000 ] - [ -0.0006122600000000, 0.0006235100000000, 0.0001478600000000 ] - [ 0.0007920000000000, 0.0000773000000000, 0.0000302900000000 ] - [ 0.0002795200000000, 0.0006740100000000, -0.0000220600000000 ] - [ 0.0004583600000000, -0.0005963500000000, -0.0000304000000000 ] - [ -0.0007257300000000, -0.0000866300000000, -0.0000304500000000 ] - [ 0.0001037500000000, 0.0005905300000000, 0.0000049200000000 ] - [ -0.0000210400000000, 0.0000596000000000, 0.0000155100000000 ] - [ -0.0002832300000000, -0.0005509000000000, 0.0000523900000000 ] - [ -0.0002822800000000, 0.0005681800000000, 0.0000512800000000 ] - [ 0.0003855000000000, -0.0000737100000000, -0.0001026500000000 ] - [ 0.0010276000000000, 0.0008214100000000, -0.0002737700000000 ] - [ -0.0000323000000000, -0.0010775600000000, 0.0003487600000000 ] - [ -0.0007243500000000, 0.0006770500000000, 0.0004618200000000 ] - [ -0.0006009900000000, -0.0007690100000000, 0.0000080200000000 ] - [ 0.0009636200000000, -0.0005437300000000, -0.0002910100000000 ] - [ -0.0003173400000000, 0.0005052100000000, -0.0000955600000000 ] - [ -0.0004920800000000, 0.0007973800000000, 0.0000725200000000 ] - [ 0.0016507300000000, -0.0000275300000000, 0.0006633500000000 ] - [ -0.0004945200000000, -0.0004491400000000, -0.0002152000000000 ] - [ 0.0014931600000000, -0.0009139300000000, 0.0006270300000000 ] - [ 0.0017058900000000, 0.0006680100000000, 0.0005857500000000 ] - [ -0.0012408300000000, -0.0007075300000000, 0.0009567700000000 ] - [ 0.0035706100000000, -0.0004618900000000, 0.0001791400000000 ] - [ -0.0003214000000000, 0.0009665800000000, 0.0007821800000000 ] - [ 0.0014214300000000, 0.0003049300000000, 0.0008823400000000 ] - [ 0.0001003400000000, -0.0001997500000000, 0.0005890800000000 ] - [ 0.0001587000000000, 0.0002029100000000, 0.0006151100000000 ] - [ -0.0002627200000000, 0.0000558300000000, 0.0006267000000000 ] - [ -0.0006545000000000, 0.0002443300000000, 0.0007229500000000 ] - [ 0.0005026600000000, 0.0004286300000000, 0.0007279900000000 ] - [ 0.0001413000000000, -0.0006595400000000, 0.0006920500000000 ] - [ -0.0001610000000000, -0.0002537600000000, -0.0006708300000000 ] - [ -0.0001045600000000, 0.0001240400000000, -0.0008506600000000 ] - [ 0.0002939600000000, -0.0001005500000000, -0.0007468500000000 ] - [ 0.0006412400000000, -0.0001786800000000, -0.0005817500000000 ] - [ -0.0004714200000000, -0.0004612700000000, -0.0005026700000000 ] - [ -0.0003332700000000, 0.0006539000000000, -0.0007504800000000 ] - [ -0.0010546900000000, 0.0000331200000000, -0.0011565300000000 ] - [ -0.0000689700000000, -0.0005966300000000, -0.0010962700000000 ] - [ 0.0014560900000000, 0.0006570400000000, 0.0000719500000000 ] - [ 0.0005132500000000, -0.0004360000000000, -0.0002870700000000 ] - [ 0.0001872900000000, -0.0004302700000000, -0.0006933600000000 ] - [ -0.0004441000000000, -0.0002655600000000, -0.0006939100000000 ] - [ -0.0007355400000000, 0.0003147600000000, 0.0003039400000000 ] - [ 0.0005283200000000, 0.0005923800000000, 0.0001118500000000 ] - [ 0.0003548100000000, -0.0007418500000000, 0.0000838100000000 ] - [ 0.0005248300000000, -0.0005740300000000, -0.0001498500000000 ] - [ -0.0007524700000000, -0.0002732700000000, 0.0000645000000000 ] - [ 0.0002951100000000, 0.0006921100000000, -0.0000347000000000 ]- atom: 9 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000997600000000, 0.0021120500000000, -0.0007284300000000 ] - [ -0.0024068700000000, 0.0005074000000000, -0.0012041900000000 ] - [ -0.0000887000000000, 0.0000014000000000, 0.0000493700000000 ] - [ -0.0003118100000000, -0.0004879900000000, -0.0002812800000000 ] - [ -0.0003151800000000, -0.0010577500000000, 0.0005867900000000 ] - [ 0.0000790100000000, 0.0000906500000000, 0.0000117900000000 ] - [ -0.0001357700000000, 0.0002071800000000, -0.0002637800000000 ] - [ 0.0000833400000000, 0.0006353600000000, 0.0005153500000000 ] - [ 0.0141306800000000, -0.0038421300000000, 0.0025189700000000 ] - [ -0.0019755500000000, 0.0007044600000000, -0.0001029900000000 ] - [ 0.0000922100000000, 0.0004907100000000, -0.0000046400000000 ] - [ 0.0005745200000000, 0.0009063600000000, 0.0002098400000000 ] - [ 0.0007301000000000, -0.0009683900000000, 0.0003111100000000 ] - [ -0.0013936200000000, -0.0002537300000000, -0.0006564500000000 ] - [ -0.0003877400000000, 0.0000604600000000, -0.0004920000000000 ] - [ -0.0006737600000000, 0.0001451600000000, 0.0007948200000000 ] - [ -0.0004114300000000, -0.0005606000000000, -0.0000291900000000 ] - [ -0.0001121700000000, 0.0005696800000000, -0.0001148900000000 ] - [ 0.0006043600000000, -0.0000479200000000, 0.0000053900000000 ] - [ 0.0003925200000000, 0.0005508600000000, -0.0000129000000000 ] - [ 0.0002656700000000, -0.0005972200000000, -0.0000047200000000 ] - [ -0.0006711400000000, 0.0000570700000000, -0.0000048000000000 ] - [ -0.0001053800000000, -0.0005910000000000, -0.0000337700000000 ] - [ 0.0000198100000000, -0.0000606800000000, -0.0000425800000000 ] - [ -0.0004340500000000, -0.0006916600000000, -0.0000530700000000 ] - [ -0.0004357800000000, 0.0006737700000000, -0.0000514100000000 ] - [ 0.0010474700000000, 0.0000735100000000, 0.0001041700000000 ] - [ -0.0003033800000000, 0.0003759200000000, 0.0003053700000000 ] - [ 0.0007073900000000, -0.0001497600000000, -0.0003135000000000 ] - [ -0.0006680900000000, -0.0006452700000000, -0.0004279200000000 ] - [ -0.0005327300000000, -0.0000709300000000, -0.0002099200000000 ] - [ 0.0003391500000000, -0.0000040700000000, 0.0001008300000000 ] - [ 0.0001518000000000, 0.0008951500000000, -0.0001034600000000 ] - [ -0.0006385000000000, 0.0000449900000000, 0.0001263900000000 ] - [ -0.0003519100000000, 0.0005759500000000, -0.0004510500000000 ] - [ 0.0003317500000000, -0.0009509000000000, 0.0004111400000000 ] - [ -0.0027352000000000, 0.0017411500000000, 0.0009724300000000 ] - [ -0.0006013800000000, -0.0000936600000000, 0.0010155800000000 ] - [ 0.0011777100000000, -0.0006688800000000, 0.0006333900000000 ] - [ -0.0035156300000000, 0.0000026900000000, 0.0011443700000000 ] - [ 0.0000533800000000, -0.0006340100000000, 0.0005623500000000 ] - [ -0.0009967400000000, -0.0002379200000000, 0.0004638100000000 ] - [ 0.0000505200000000, -0.0001987300000000, 0.0007558600000000 ] - [ 0.0001090200000000, 0.0001266500000000, 0.0007293400000000 ] - [ -0.0001575000000000, 0.0000128300000000, 0.0007180800000000 ] - [ -0.0005660700000000, 0.0003901000000000, 0.0008677200000000 ] - [ 0.0006558600000000, 0.0003108500000000, 0.0008622700000000 ] - [ -0.0000813100000000, -0.0007133600000000, 0.0008986100000000 ] - [ -0.0001082900000000, -0.0000772000000000, -0.0006742200000000 ] - [ -0.0000460900000000, 0.0002751800000000, -0.0004943000000000 ] - [ 0.0001264700000000, 0.0000324200000000, -0.0005980900000000 ] - [ 0.0005778600000000, -0.0004553200000000, -0.0010094500000000 ] - [ -0.0006891300000000, -0.0002772900000000, -0.0010876600000000 ] - [ 0.0002721100000000, 0.0007195600000000, -0.0008414800000000 ] - [ -0.0001657300000000, -0.0006672200000000, -0.0004326600000000 ] - [ 0.0012260000000000, -0.0001432200000000, -0.0004907100000000 ] - [ -0.0014183800000000, 0.0007199600000000, -0.0017078000000000 ] - [ -0.0003535700000000, 0.0008462000000000, -0.0010727700000000 ] - [ 0.0000800000000000, 0.0001045000000000, -0.0006482100000000 ] - [ 0.0000249600000000, 0.0001963100000000, -0.0006493400000000 ] - [ -0.0005604100000000, 0.0002440800000000, -0.0001031500000000 ] - [ 0.0006039800000000, 0.0002505400000000, 0.0000883200000000 ] - [ -0.0001895800000000, -0.0006598700000000, 0.0001145100000000 ] - [ 0.0006069100000000, -0.0002679500000000, -0.0000500500000000 ] - [ -0.0005422400000000, -0.0002861700000000, -0.0002643000000000 ] - [ -0.0001334900000000, 0.0007096900000000, -0.0001668000000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0008916700000000, -0.0010593400000000, -0.0016705200000000 ] - [ 0.0013654200000000, -0.0002422600000000, -0.0016981700000000 ] - [ -0.0000877200000000, 0.0001046100000000, 0.0007348300000000 ] - [ 0.0008501300000000, 0.0009381200000000, 0.0008814800000000 ] - [ -0.0003865200000000, -0.0012014200000000, 0.0008803500000000 ] - [ -0.0001333300000000, 0.0000236000000000, 0.0007813400000000 ] - [ 0.0004756500000000, -0.0005611800000000, 0.0009130800000000 ] - [ -0.0003681200000000, 0.0004400900000000, -0.0000723200000000 ] - [ -0.0028715700000000, 0.0008512700000000, -0.0114646900000000 ] - [ -0.0004226000000000, 0.0006780900000000, -0.0003503100000000 ] - [ 0.0006006800000000, 0.0000278900000000, -0.0003501800000000 ] - [ 0.0001487900000000, 0.0008344300000000, -0.0001106100000000 ] - [ 0.0000268600000000, -0.0011904300000000, -0.0001333100000000 ] - [ 0.0000400800000000, 0.0000776000000000, -0.0001330500000000 ] - [ 0.0007177400000000, -0.0001286300000000, 0.0008940700000000 ] - [ -0.0005662500000000, 0.0000984300000000, -0.0000912000000000 ] - [ -0.0002828400000000, -0.0006355800000000, 0.0002005700000000 ] - [ -0.0004939600000000, 0.0007933800000000, 0.0008121500000000 ] - [ 0.0006592500000000, 0.0000518600000000, 0.0001952600000000 ] - [ 0.0003315800000000, 0.0006150600000000, 0.0004103400000000 ] - [ 0.0003749800000000, -0.0005894500000000, 0.0003015900000000 ] - [ -0.0006985500000000, -0.0000291800000000, 0.0003014600000000 ] - [ 0.0000384700000000, -0.0000224800000000, -0.0008588100000000 ] - [ -0.0000115900000000, 0.0000060400000000, 0.0004507800000000 ] - [ -0.0003118600000000, -0.0006546700000000, 0.0001844200000000 ] - [ -0.0004099400000000, 0.0006360000000000, 0.0001790000000000 ] - [ 0.0004827800000000, 0.0000164400000000, 0.0007932700000000 ] - [ 0.0000731000000000, 0.0006708600000000, -0.0000903500000000 ] - [ 0.0006475100000000, -0.0013052700000000, -0.0001110300000000 ] - [ -0.0003703400000000, 0.0005867400000000, -0.0001107900000000 ] - [ -0.0004902100000000, -0.0006560300000000, 0.0001493300000000 ] - [ 0.0000274800000000, -0.0007910300000000, 0.0000963500000000 ] - [ -0.0003353400000000, 0.0006755200000000, 0.0001620000000000 ] - [ -0.0005977800000000, 0.0007882000000000, 0.0002458900000000 ] - [ 0.0009380600000000, -0.0002425500000000, 0.0036071700000000 ] - [ -0.0004370400000000, -0.0006114700000000, 0.0002488400000000 ] - [ -0.0006499200000000, 0.0008296500000000, 0.0021026600000000 ] - [ 0.0006013800000000, 0.0000065000000000, 0.0021509000000000 ] - [ -0.0001186700000000, -0.0006841900000000, 0.0012719000000000 ] - [ -0.0005218900000000, -0.0003829800000000, 0.0019995000000000 ] - [ -0.0001908400000000, 0.0002516600000000, 0.0011664000000000 ] - [ 0.0004942600000000, 0.0001995200000000, 0.0020479000000000 ] - [ 0.0000473700000000, -0.0001956200000000, 0.0001193100000000 ] - [ 0.0001473200000000, 0.0001607900000000, 0.0003000000000000 ] - [ -0.0002199500000000, 0.0000373100000000, 0.0003275600000000 ] - [ -0.0005988200000000, 0.0003217800000000, 0.0004081300000000 ] - [ 0.0005834500000000, 0.0003695000000000, 0.0004352900000000 ] - [ 0.0000026700000000, -0.0006704800000000, 0.0002277700000000 ] - [ -0.0001362000000000, -0.0001913400000000, -0.0009602500000000 ] - [ -0.0002706300000000, 0.0002195200000000, -0.0010988700000000 ] - [ 0.0003416300000000, -0.0001934800000000, -0.0010483900000000 ] - [ 0.0007623600000000, -0.0003573700000000, -0.0010605500000000 ] - [ -0.0002333700000000, -0.0004188100000000, -0.0013324600000000 ] - [ -0.0000850900000000, 0.0006881100000000, -0.0010247000000000 ] - [ -0.0008609400000000, -0.0000712700000000, -0.0006312300000000 ] - [ 0.0002610800000000, -0.0005135600000000, -0.0006338800000000 ] - [ 0.0005086200000000, 0.0006969800000000, 0.0025569200000000 ] - [ 0.0002564500000000, 0.0010337800000000, -0.0005102900000000 ] - [ 0.0000433200000000, 0.0000583700000000, -0.0004292100000000 ] - [ 0.0000161200000000, 0.0000097400000000, -0.0004417000000000 ] - [ -0.0005477000000000, 0.0001608100000000, -0.0001817800000000 ] - [ 0.0005363000000000, 0.0004806000000000, -0.0001455900000000 ] - [ 0.0003081000000000, -0.0009779700000000, -0.0004516200000000 ] - [ 0.0005833000000000, -0.0004206900000000, -0.0003718800000000 ] - [ -0.0004558200000000, -0.0003033200000000, -0.0004595300000000 ] - [ -0.0000185700000000, 0.0008632100000000, -0.0005105800000000 ]- atom: 31 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0015476700000000, 0.0001710100000000, -0.0002236800000000 ] - [ 0.0000484800000000, -0.0003046200000000, 0.0000656400000000 ] - [ 0.0001775600000000, -0.0002755300000000, -0.0000093400000000 ] - [ 0.0035642400000000, -0.0008996400000000, 0.0006683600000000 ] - [ 0.0002043000000000, -0.0001073100000000, -0.0000518100000000 ] - [ -0.0001746600000000, -0.0000226400000000, 0.0000200900000000 ] - [ -0.0004574200000000, 0.0000280200000000, 0.0002260200000000 ] - [ -0.0002294300000000, 0.0000673600000000, -0.0000791000000000 ] - [ -0.0003922600000000, -0.0007140600000000, 0.0000642300000000 ] - [ 0.0001097500000000, 0.0008144300000000, -0.0001705400000000 ] - [ 0.0002111200000000, 0.0000324300000000, 0.0001373700000000 ] - [ 0.0014556400000000, 0.0008353600000000, 0.0000058700000000 ] - [ 0.0040060700000000, -0.0000785400000000, 0.0004542400000000 ] - [ -0.0007358300000000, 0.0007015800000000, 0.0000492100000000 ] - [ 0.0000305900000000, 0.0000472900000000, -0.0000360400000000 ] - [ 0.0000915100000000, -0.0001555200000000, 0.0000495200000000 ] - [ -0.0007761100000000, -0.0003778400000000, -0.0002316700000000 ] - [ -0.0002845200000000, 0.0004050800000000, 0.0000560400000000 ] - [ 0.0016406800000000, -0.0002457100000000, -0.0002528200000000 ] - [ 0.0003107100000000, 0.0004619700000000, -0.0002057600000000 ] - [ 0.0003238200000000, -0.0005009400000000, -0.0000323300000000 ] - [ -0.0007577800000000, -0.0000328800000000, 0.0000605800000000 ] - [ 0.0011923200000000, -0.0011725700000000, -0.0009659100000000 ] - [ 0.0003380300000000, 0.0001072500000000, -0.0001734400000000 ] - [ -0.0003306700000000, -0.0006442800000000, -0.0000222500000000 ] - [ -0.0003993500000000, 0.0006224100000000, -0.0000052200000000 ] - [ 0.0007258900000000, 0.0000106300000000, 0.0000074800000000 ] - [ 0.0003280900000000, 0.0007155700000000, -0.0000055800000000 ] - [ 0.0003713600000000, -0.0007170100000000, -0.0001289400000000 ] - [ -0.0006183200000000, -0.0000576000000000, 0.0001517000000000 ] - [ -0.0159712400000000, 0.0032169600000000, -0.0010897400000000 ] - [ -0.0007045700000000, 0.0004880900000000, -0.0002313400000000 ] - [ 0.0025794500000000, -0.0023918600000000, -0.0003988200000000 ] - [ 0.0005793300000000, 0.0003544100000000, -0.0000137500000000 ] - [ 0.0012661300000000, 0.0004177900000000, 0.0000494400000000 ] - [ 0.0026094000000000, -0.0023976900000000, -0.0000618400000000 ] - [ -0.0003568200000000, 0.0007848100000000, 0.0010979200000000 ] - [ 0.0000228600000000, 0.0011378400000000, 0.0001325300000000 ] - [ 0.0000289400000000, -0.0010089700000000, 0.0007384100000000 ] - [ 0.0001943400000000, -0.0004435700000000, 0.0007649000000000 ] - [ 0.0007692300000000, 0.0000511700000000, 0.0013309500000000 ] - [ 0.0008941000000000, 0.0001568100000000, 0.0003427900000000 ] - [ 0.0001329100000000, -0.0002313700000000, 0.0006797300000000 ] - [ 0.0003385500000000, 0.0002435800000000, 0.0007774900000000 ] - [ -0.0000928700000000, 0.0000066300000000, 0.0005117600000000 ] - [ -0.0006988500000000, 0.0002503600000000, 0.0007671500000000 ] - [ 0.0006629600000000, 0.0003034000000000, 0.0008314400000000 ] - [ 0.0000262300000000, -0.0006222900000000, 0.0008148700000000 ] - [ 0.0005081900000000, -0.0001888800000000, 0.0023114700000000 ] - [ -0.0001041500000000, -0.0003429600000000, -0.0003048700000000 ] - [ -0.0006171000000000, 0.0008399500000000, -0.0021925600000000 ] - [ 0.0008814100000000, 0.0000242100000000, -0.0010995400000000 ] - [ -0.0008924400000000, 0.0002227700000000, -0.0003422900000000 ] - [ -0.0000456000000000, 0.0004063600000000, -0.0008786200000000 ] - [ -0.0005524200000000, -0.0003606700000000, -0.0007618500000000 ] - [ 0.0004340200000000, -0.0004941200000000, -0.0006492900000000 ] - [ -0.0000000600000000, 0.0007438600000000, -0.0007837000000000 ] - [ 0.0000218000000000, 0.0001400400000000, -0.0007581600000000 ] - [ -0.0002124700000000, 0.0001066100000000, -0.0003855900000000 ] - [ -0.0001708800000000, -0.0000885700000000, -0.0009166400000000 ] - [ -0.0006193800000000, 0.0002548000000000, 0.0001508900000000 ] - [ 0.0006175300000000, 0.0004174300000000, 0.0001558000000000 ] - [ 0.0001414900000000, -0.0006949700000000, 0.0001404800000000 ] - [ 0.0005145400000000, -0.0004146700000000, -0.0000283500000000 ] - [ -0.0006319900000000, -0.0003194300000000, -0.0000593600000000 ] - [ 0.0000212500000000, 0.0007184500000000, -0.0000636500000000 ]- atom: 31 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0015647000000000, -0.0001765700000000, 0.0003168100000000 ] - [ -0.0000382600000000, 0.0003032200000000, -0.0000639300000000 ] - [ -0.0001651600000000, 0.0002733400000000, 0.0000103000000000 ] - [ -0.0035516900000000, 0.0008680500000000, -0.0007337000000000 ] - [ -0.0001924100000000, 0.0001040900000000, -0.0000372100000000 ] - [ 0.0001858000000000, 0.0000192700000000, 0.0000722900000000 ] - [ 0.0004708000000000, -0.0000306000000000, -0.0001989400000000 ] - [ 0.0002401900000000, -0.0000725200000000, 0.0001115700000000 ] - [ -0.0003216200000000, -0.0004864900000000, -0.0000978700000000 ] - [ -0.0007748700000000, 0.0004167600000000, 0.0001321800000000 ] - [ 0.0011992300000000, -0.0000653000000000, -0.0001689600000000 ] - [ -0.0008465700000000, 0.0003457600000000, 0.0000060700000000 ] - [ -0.0030585200000000, -0.0011001000000000, -0.0004334500000000 ] - [ -0.0006866300000000, -0.0007053700000000, -0.0000482500000000 ] - [ -0.0000182200000000, -0.0000491200000000, 0.0000378200000000 ] - [ -0.0000803400000000, 0.0001528700000000, -0.0000472400000000 ] - [ 0.0001147700000000, -0.0008508800000000, 0.0002665500000000 ] - [ -0.0004306300000000, 0.0007864800000000, -0.0000184200000000 ] - [ -0.0002276300000000, 0.0002723600000000, 0.0002850500000000 ] - [ 0.0003743400000000, 0.0007614600000000, 0.0001731500000000 ] - [ 0.0004136200000000, -0.0006978400000000, -0.0000001100000000 ] - [ -0.0006302900000000, -0.0000003200000000, -0.0000933500000000 ] - [ -0.0011886600000000, 0.0011699800000000, 0.0009386500000000 ] - [ -0.0003266100000000, -0.0001113500000000, 0.0001477800000000 ] - [ -0.0003763200000000, -0.0006024200000000, 0.0000245600000000 ] - [ -0.0003069600000000, 0.0006177700000000, 0.0000074400000000 ] - [ 0.0007214200000000, -0.0000148400000000, -0.0000052300000000 ] - [ 0.0004095900000000, 0.0004764200000000, 0.0000428700000000 ] - [ 0.0003130500000000, -0.0005123500000000, 0.0001662600000000 ] - [ -0.0007676100000000, 0.0000858600000000, -0.0001151500000000 ] - [ 0.0140045800000000, -0.0038577900000000, 0.0007089400000000 ] - [ 0.0020225600000000, -0.0010322400000000, 0.0000360600000000 ] - [ -0.0027220400000000, 0.0037597400000000, 0.0002008300000000 ] - [ -0.0017005200000000, 0.0004859600000000, 0.0002162400000000 ] - [ 0.0000417000000000, 0.0001394400000000, 0.0001529100000000 ] - [ -0.0027999600000000, 0.0010215200000000, 0.0002722000000000 ] - [ -0.0007917700000000, -0.0000518200000000, 0.0004935800000000 ] - [ 0.0012081100000000, -0.0005059000000000, 0.0014596900000000 ] - [ -0.0000761200000000, -0.0003679200000000, 0.0008526900000000 ] - [ -0.0003346600000000, 0.0000455400000000, 0.0005794300000000 ] - [ -0.0010317700000000, 0.0002754100000000, 0.0000096000000000 ] - [ -0.0004610100000000, -0.0000894500000000, 0.0010011700000000 ] - [ 0.0000288400000000, -0.0001687600000000, 0.0006652300000000 ] - [ -0.0000591400000000, 0.0000819700000000, 0.0005677500000000 ] - [ -0.0003133200000000, 0.0000586300000000, 0.0008330000000000 ] - [ -0.0005102900000000, 0.0003797000000000, 0.0008254300000000 ] - [ 0.0005076100000000, 0.0004329000000000, 0.0007617300000000 ] - [ 0.0000459900000000, -0.0007542300000000, 0.0007782700000000 ] - [ -0.0007733100000000, -0.0001467500000000, -0.0036389300000000 ] - [ -0.0000375100000000, 0.0007425500000000, -0.0010396200000000 ] - [ 0.0010653500000000, -0.0009111000000000, 0.0008445000000000 ] - [ 0.0003507400000000, -0.0006622100000000, -0.0004889100000000 ] - [ -0.0002572800000000, -0.0009651800000000, -0.0012458700000000 ] - [ -0.0000030400000000, 0.0009626400000000, -0.0007102400000000 ] - [ -0.0006550300000000, -0.0002783900000000, -0.0008271400000000 ] - [ 0.0007383700000000, -0.0002471800000000, -0.0009395400000000 ] - [ 0.0000714800000000, 0.0006262800000000, -0.0008040900000000 ] - [ 0.0001418500000000, 0.0002557000000000, -0.0005828800000000 ] - [ 0.0004967200000000, -0.0004413600000000, -0.0009542800000000 ] - [ -0.0002414600000000, 0.0000157100000000, -0.0004254300000000 ] - [ -0.0006649400000000, 0.0003013100000000, 0.0000513300000000 ] - [ 0.0005274100000000, 0.0004209700000000, 0.0000470300000000 ] - [ 0.0000337000000000, -0.0007094600000000, 0.0000619400000000 ] - [ 0.0006282900000000, -0.0004336500000000, -0.0001682500000000 ] - [ -0.0006539700000000, -0.0002407300000000, -0.0001373900000000 ] - [ 0.0001553000000000, 0.0006804900000000, -0.0001345400000000 ]- atom: 31 displacement: [ -0.0050000000024715, 0.0086602540364174, 0.0000000000000000 ] forces: - [ 0.0006418900000000, 0.0009491300000000, 0.0011884900000000 ] - [ 0.0000672900000000, -0.0008217100000000, 0.0003950700000000 ] - [ -0.0001762700000000, -0.0003680400000000, -0.0001700800000000 ] - [ -0.0028195200000000, 0.0060375900000000, -0.0022315800000000 ] - [ -0.0001682400000000, 0.0002016500000000, -0.0001413800000000 ] - [ 0.0002339100000000, -0.0000363400000000, 0.0001378100000000 ] - [ 0.0002846800000000, 0.0002037500000000, -0.0005831500000000 ] - [ 0.0001645100000000, -0.0000465800000000, 0.0001985500000000 ] - [ -0.0005291000000000, -0.0012025000000000, -0.0000357200000000 ] - [ -0.0000335800000000, 0.0002969500000000, 0.0007592400000000 ] - [ 0.0012203800000000, -0.0000014300000000, -0.0002613800000000 ] - [ 0.0000954100000000, 0.0018834800000000, -0.0003016800000000 ] - [ -0.0009494500000000, 0.0003374300000000, -0.0003793100000000 ] - [ -0.0004590700000000, -0.0013381100000000, -0.0001022900000000 ] - [ -0.0000645300000000, -0.0001641000000000, 0.0001153800000000 ] - [ -0.0002205300000000, -0.0007715800000000, -0.0001780000000000 ] - [ 0.0002114200000000, -0.0008012400000000, 0.0003501800000000 ] - [ -0.0006729900000000, 0.0001215400000000, 0.0002597200000000 ] - [ 0.0000029500000000, 0.0012612800000000, 0.0005642100000000 ] - [ 0.0002975100000000, 0.0007901100000000, 0.0001178700000000 ] - [ 0.0005339800000000, -0.0008231300000000, 0.0000108300000000 ] - [ -0.0008319900000000, -0.0000160700000000, 0.0001174400000000 ] - [ -0.0015457600000000, 0.0037895500000000, 0.0026029600000000 ] - [ -0.0000580900000000, 0.0000045500000000, 0.0004154500000000 ] - [ -0.0003616700000000, -0.0005294600000000, 0.0000293600000000 ] - [ -0.0002583800000000, 0.0005981000000000, 0.0000118500000000 ] - [ 0.0006958200000000, -0.0001102300000000, 0.0000116300000000 ] - [ 0.0005374400000000, 0.0003113900000000, 0.0000895200000000 ] - [ 0.0002060800000000, -0.0005541400000000, 0.0000831300000000 ] - [ -0.0008131100000000, 0.0002182200000000, 0.0002473700000000 ] - [ 0.0096828500000000, -0.0197222900000000, 0.0016945700000000 ] - [ 0.0027609100000000, 0.0041116900000000, 0.0004930500000000 ] - [ -0.0048171300000000, 0.0033756200000000, 0.0005071100000000 ] - [ -0.0010743000000000, -0.0001208100000000, 0.0003023400000000 ] - [ 0.0006176100000000, 0.0011269900000000, -0.0004414400000000 ] - [ -0.0034323200000000, 0.0003327600000000, 0.0003175900000000 ] - [ -0.0003594900000000, 0.0005352200000000, 0.0008217500000000 ] - [ 0.0015643900000000, 0.0015992100000000, -0.0003226400000000 ] - [ -0.0002729000000000, -0.0000022800000000, 0.0008515600000000 ] - [ -0.0004096100000000, 0.0002674700000000, 0.0004724300000000 ] - [ -0.0007092600000000, -0.0003168200000000, 0.0002992500000000 ] - [ -0.0000553500000000, -0.0002103200000000, 0.0005811900000000 ] - [ 0.0000311100000000, -0.0000652900000000, 0.0006926300000000 ] - [ -0.0000231200000000, 0.0000040700000000, 0.0006102900000000 ] - [ -0.0004215800000000, -0.0000803100000000, 0.0009196000000000 ] - [ -0.0004758400000000, 0.0004788300000000, 0.0009945100000000 ] - [ 0.0005345900000000, 0.0004719400000000, 0.0007293800000000 ] - [ 0.0001595500000000, -0.0006460500000000, 0.0007449100000000 ] - [ -0.0011727500000000, -0.0017948000000000, -0.0030927800000000 ] - [ -0.0005108900000000, 0.0015565600000000, -0.0017032300000000 ] - [ 0.0021212800000000, -0.0007792200000000, -0.0022568600000000 ] - [ 0.0006896000000000, -0.0002463200000000, -0.0006446100000000 ] - [ -0.0001190000000000, -0.0000736300000000, -0.0003098500000000 ] - [ -0.0001646500000000, 0.0013360700000000, -0.0005148300000000 ] - [ -0.0006437900000000, -0.0002194700000000, -0.0008523000000000 ] - [ 0.0007178200000000, -0.0001868200000000, -0.0012194100000000 ] - [ 0.0002131700000000, 0.0007411500000000, -0.0009434400000000 ] - [ 0.0001873300000000, 0.0004703200000000, -0.0003341000000000 ] - [ 0.0005840400000000, -0.0009355100000000, -0.0008492300000000 ] - [ -0.0004514300000000, -0.0001488200000000, -0.0002839200000000 ] - [ -0.0007117200000000, 0.0002711400000000, -0.0000205100000000 ] - [ 0.0005476000000000, 0.0003644300000000, -0.0000085100000000 ] - [ 0.0001168100000000, -0.0007442300000000, -0.0000256800000000 ] - [ 0.0005975300000000, -0.0006142600000000, -0.0001855200000000 ] - [ -0.0007286900000000, -0.0002046300000000, -0.0001538300000000 ] - [ 0.0001966000000000, 0.0006483900000000, -0.0001909800000000 ]- atom: 31 displacement: [ 0.0050000000024715, -0.0086602540364174, 0.0000000000000000 ] forces: - [ -0.0013329200000000, -0.0001144400000000, -0.0002847000000000 ] - [ -0.0000581100000000, 0.0008056600000000, -0.0003938900000000 ] - [ 0.0001577800000000, 0.0003607700000000, 0.0002038000000000 ] - [ 0.0029634600000000, -0.0063284300000000, 0.0024056100000000 ] - [ 0.0001844000000000, -0.0002218600000000, 0.0000761700000000 ] - [ -0.0002027900000000, -0.0000109800000000, -0.0000156600000000 ] - [ -0.0004126500000000, -0.0000439300000000, 0.0003127000000000 ] - [ -0.0001398900000000, 0.0000115700000000, -0.0001205100000000 ] - [ -0.0000704300000000, -0.0001568700000000, 0.0002320700000000 ] - [ -0.0006778600000000, 0.0009193100000000, -0.0008026200000000 ] - [ 0.0002092900000000, -0.0000262200000000, 0.0002441400000000 ] - [ 0.0006121200000000, -0.0006268500000000, 0.0002889100000000 ] - [ 0.0019395800000000, -0.0014124400000000, 0.0003886100000000 ] - [ -0.0011316600000000, 0.0011552400000000, 0.0001083500000000 ] - [ 0.0000811100000000, 0.0001406300000000, -0.0000886200000000 ] - [ 0.0001978800000000, 0.0007556400000000, 0.0001702000000000 ] - [ -0.0008553000000000, -0.0004336200000000, -0.0003205500000000 ] - [ 0.0000076700000000, 0.0009894500000000, -0.0002657900000000 ] - [ 0.0013797600000000, -0.0012431100000000, -0.0004879500000000 ] - [ 0.0003920300000000, 0.0003961800000000, -0.0001166100000000 ] - [ 0.0002143600000000, -0.0004011300000000, -0.0000256200000000 ] - [ -0.0005500000000000, -0.0000263100000000, -0.0001336600000000 ] - [ 0.0016050200000000, -0.0039041500000000, -0.0027637400000000 ] - [ 0.0000787100000000, -0.0000243100000000, -0.0004182100000000 ] - [ -0.0003405600000000, -0.0007381000000000, -0.0000123400000000 ] - [ -0.0004378900000000, 0.0006206000000000, 0.0000068900000000 ] - [ 0.0007594000000000, 0.0000844800000000, 0.0000139100000000 ] - [ 0.0002015600000000, 0.0008518500000000, -0.0000299900000000 ] - [ 0.0004768300000000, -0.0006729500000000, -0.0000164300000000 ] - [ -0.0005533300000000, -0.0002147200000000, -0.0001913400000000 ] - [ -0.0116647200000000, 0.0193972600000000, -0.0027735200000000 ] - [ -0.0014457600000000, -0.0045455700000000, -0.0006730300000000 ] - [ 0.0046820100000000, -0.0020223600000000, -0.0006694300000000 ] - [ -0.0000440700000000, 0.0007735700000000, -0.0000552100000000 ] - [ 0.0009429000000000, -0.0001035700000000, -0.0000388000000000 ] - [ 0.0034045800000000, -0.0017863000000000, -0.0000662700000000 ] - [ -0.0008221500000000, 0.0001625100000000, 0.0007679600000000 ] - [ -0.0003889300000000, -0.0009666600000000, 0.0018822900000000 ] - [ 0.0002830500000000, -0.0013996700000000, 0.0007309600000000 ] - [ 0.0003562200000000, -0.0006296900000000, 0.0007394300000000 ] - [ 0.0004851900000000, 0.0005878400000000, 0.0010157600000000 ] - [ 0.0004246700000000, 0.0001777200000000, 0.0006293200000000 ] - [ 0.0001483800000000, -0.0003518900000000, 0.0007477800000000 ] - [ 0.0003114800000000, 0.0003109000000000, 0.0007875300000000 ] - [ 0.0000069400000000, 0.0001238100000000, 0.0004723000000000 ] - [ -0.0007062200000000, 0.0001698600000000, 0.0005821400000000 ] - [ 0.0006706700000000, 0.0002099700000000, 0.0008494500000000 ] - [ -0.0001150000000000, -0.0007595500000000, 0.0008386700000000 ] - [ 0.0008826300000000, 0.0014051400000000, 0.0017777400000000 ] - [ 0.0003886100000000, -0.0011147200000000, 0.0004119500000000 ] - [ -0.0016419800000000, 0.0006881200000000, 0.0009084800000000 ] - [ 0.0005348400000000, -0.0004545200000000, -0.0009098300000000 ] - [ -0.0011771800000000, -0.0006500900000000, -0.0011593700000000 ] - [ 0.0001853000000000, 0.0000251700000000, -0.0010291500000000 ] - [ -0.0005465200000000, -0.0004761700000000, -0.0007203800000000 ] - [ 0.0004854500000000, -0.0005522700000000, -0.0003527700000000 ] - [ -0.0001735900000000, 0.0006130200000000, -0.0006398500000000 ] - [ 0.0000044600000000, -0.0000538200000000, -0.0010281200000000 ] - [ -0.0002638000000000, 0.0005481000000000, -0.0004993200000000 ] - [ 0.0000024400000000, 0.0000492400000000, -0.0010712300000000 ] - [ -0.0005876400000000, 0.0002467800000000, 0.0001972500000000 ] - [ 0.0005966200000000, 0.0004801000000000, 0.0001868200000000 ] - [ 0.0000914100000000, -0.0006872500000000, 0.0002009900000000 ] - [ 0.0005476700000000, -0.0002801500000000, 0.0000070800000000 ] - [ -0.0005724400000000, -0.0003602900000000, -0.0000226100000000 ] - [ 0.0000168800000000, 0.0007344600000000, 0.0000118200000000 ]- atom: 31 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0001783500000000, 0.0001115800000000, 0.0008757900000000 ] - [ -0.0000621000000000, 0.0006634200000000, -0.0004172700000000 ] - [ -0.0000387200000000, -0.0003381800000000, -0.0002875500000000 ] - [ 0.0008356300000000, -0.0018873500000000, 0.0051752900000000 ] - [ 0.0002118600000000, -0.0002952100000000, -0.0013373000000000 ] - [ 0.0001545900000000, -0.0000842900000000, -0.0006763700000000 ] - [ 0.0000371700000000, -0.0000464200000000, 0.0001986400000000 ] - [ -0.0000943300000000, 0.0000173700000000, -0.0002777000000000 ] - [ -0.0002528400000000, -0.0005075900000000, 0.0001887700000000 ] - [ -0.0007355600000000, 0.0010719200000000, 0.0001197100000000 ] - [ 0.0006716400000000, -0.0000268200000000, 0.0002012400000000 ] - [ 0.0001431400000000, 0.0002517500000000, 0.0013283900000000 ] - [ 0.0008453600000000, -0.0007066800000000, 0.0012790700000000 ] - [ -0.0007678000000000, 0.0001582900000000, 0.0004508600000000 ] - [ 0.0000192800000000, 0.0000021500000000, -0.0005014100000000 ] - [ 0.0000121500000000, 0.0001112200000000, 0.0006233300000000 ] - [ -0.0006975900000000, -0.0004598600000000, 0.0001391700000000 ] - [ -0.0003361500000000, 0.0009321200000000, 0.0001364800000000 ] - [ 0.0003353500000000, 0.0008958600000000, 0.0034914600000000 ] - [ 0.0001583800000000, 0.0004325100000000, -0.0004721500000000 ] - [ 0.0004131500000000, -0.0006272200000000, -0.0003332600000000 ] - [ -0.0004573900000000, 0.0000368700000000, -0.0004222600000000 ] - [ -0.0008013500000000, 0.0021833300000000, 0.0035732800000000 ] - [ -0.0000904800000000, 0.0002414700000000, -0.0009128800000000 ] - [ -0.0004407000000000, -0.0005512200000000, -0.0005937600000000 ] - [ -0.0002867400000000, 0.0006445900000000, -0.0004146200000000 ] - [ 0.0006963600000000, -0.0000646900000000, -0.0003873800000000 ] - [ 0.0003751100000000, 0.0005522100000000, -0.0002538700000000 ] - [ 0.0001248100000000, -0.0007237700000000, -0.0002895000000000 ] - [ -0.0003924600000000, 0.0001742600000000, -0.0005593000000000 ] - [ -0.0012230000000000, 0.0014545400000000, -0.0163268500000000 ] - [ 0.0003867200000000, -0.0007679800000000, -0.0023479200000000 ] - [ 0.0004749700000000, 0.0005311600000000, -0.0023483000000000 ] - [ -0.0004450100000000, 0.0005496100000000, -0.0003063100000000 ] - [ 0.0007436100000000, 0.0001545000000000, -0.0002959700000000 ] - [ -0.0002676200000000, -0.0006065300000000, -0.0012371700000000 ] - [ -0.0005925700000000, 0.0002863200000000, 0.0005197200000000 ] - [ -0.0000585900000000, -0.0013026800000000, 0.0012246400000000 ] - [ 0.0000143100000000, -0.0010509100000000, 0.0005192000000000 ] - [ 0.0002312700000000, -0.0002381800000000, 0.0004633800000000 ] - [ 0.0006804500000000, 0.0002102700000000, 0.0005842500000000 ] - [ -0.0000292500000000, -0.0000040500000000, 0.0004513900000000 ] - [ 0.0001091400000000, -0.0002603200000000, 0.0008294800000000 ] - [ 0.0002735900000000, 0.0002578100000000, 0.0008909600000000 ] - [ -0.0006458000000000, 0.0001168900000000, 0.0011312400000000 ] - [ -0.0005721900000000, 0.0005640900000000, 0.0013331800000000 ] - [ 0.0005720800000000, 0.0004043500000000, 0.0010155400000000 ] - [ 0.0000544800000000, -0.0006846600000000, 0.0010319300000000 ] - [ 0.0029676900000000, -0.0001349400000000, 0.0023448900000000 ] - [ 0.0002882900000000, -0.0008206700000000, -0.0002700900000000 ] - [ -0.0022352100000000, -0.0020688000000000, 0.0023471900000000 ] - [ 0.0005182400000000, -0.0003379600000000, -0.0010060900000000 ] - [ -0.0002588100000000, 0.0002048400000000, -0.0008887800000000 ] - [ -0.0000776600000000, 0.0010373400000000, -0.0010188800000000 ] - [ -0.0006032200000000, -0.0003943000000000, -0.0006370500000000 ] - [ 0.0005361200000000, -0.0005822500000000, -0.0003348900000000 ] - [ -0.0000782300000000, 0.0006301200000000, -0.0005755000000000 ] - [ 0.0001713900000000, 0.0005703400000000, -0.0001655200000000 ] - [ 0.0002599100000000, 0.0000852100000000, 0.0009738400000000 ] - [ -0.0006229800000000, 0.0000176700000000, -0.0000882300000000 ] - [ -0.0005962400000000, 0.0003447500000000, 0.0004057800000000 ] - [ 0.0006128000000000, 0.0003690500000000, 0.0004109500000000 ] - [ 0.0000044700000000, -0.0007029800000000, 0.0004059300000000 ] - [ 0.0004986000000000, -0.0004943200000000, 0.0005073000000000 ] - [ -0.0006774400000000, -0.0002193500000000, 0.0003612600000000 ] - [ 0.0001842800000000, 0.0007203900000000, 0.0004505800000000 ]- atom: 31 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0001885200000000, -0.0001122300000000, -0.0008050400000000 ] - [ 0.0000739300000000, -0.0006664000000000, 0.0004049200000000 ] - [ 0.0000514200000000, 0.0003393100000000, 0.0002789300000000 ] - [ -0.0007504100000000, 0.0017033900000000, -0.0051716500000000 ] - [ -0.0002031100000000, 0.0002995900000000, 0.0012404000000000 ] - [ -0.0001432400000000, 0.0000838700000000, 0.0007575000000000 ] - [ -0.0000253800000000, 0.0000474300000000, -0.0001801000000000 ] - [ 0.0001056700000000, -0.0000188300000000, 0.0002949800000000 ] - [ -0.0004613200000000, -0.0006886900000000, -0.0002372100000000 ] - [ 0.0000635300000000, 0.0001694100000000, -0.0001863000000000 ] - [ 0.0007385200000000, -0.0000039800000000, -0.0002495300000000 ] - [ 0.0005864600000000, 0.0009906800000000, -0.0013436400000000 ] - [ -0.0001240900000000, -0.0005399700000000, -0.0012969600000000 ] - [ -0.0006562700000000, -0.0001573400000000, -0.0004637900000000 ] - [ -0.0000064700000000, -0.0000010200000000, 0.0004908200000000 ] - [ -0.0000004400000000, -0.0001107500000000, -0.0006352400000000 ] - [ 0.0000355700000000, -0.0007652200000000, -0.0001134200000000 ] - [ -0.0003783800000000, 0.0002653200000000, -0.0001106600000000 ] - [ 0.0010359100000000, -0.0007742000000000, -0.0033015700000000 ] - [ 0.0005263500000000, 0.0007930100000000, 0.0004272100000000 ] - [ 0.0003247600000000, -0.0005684600000000, 0.0002895400000000 ] - [ -0.0009282900000000, -0.0000668500000000, 0.0003767700000000 ] - [ 0.0008578900000000, -0.0022989100000000, -0.0037266100000000 ] - [ 0.0001009900000000, -0.0002406700000000, 0.0008732100000000 ] - [ -0.0002649600000000, -0.0006941000000000, 0.0005854400000000 ] - [ -0.0004204200000000, 0.0005991600000000, 0.0004044600000000 ] - [ 0.0007516600000000, 0.0000646200000000, 0.0003772400000000 ] - [ 0.0003621600000000, 0.0006439900000000, 0.0002773700000000 ] - [ 0.0005629000000000, -0.0005011600000000, 0.0003130000000000 ] - [ -0.0009970900000000, -0.0001455800000000, 0.0005857400000000 ] - [ -0.0007434300000000, -0.0021206300000000, 0.0166905600000000 ] - [ 0.0009341700000000, 0.0002371500000000, 0.0021505800000000 ] - [ -0.0006551500000000, 0.0008838500000000, 0.0021507200000000 ] - [ -0.0006711800000000, 0.0003048000000000, 0.0004868900000000 ] - [ 0.0005718600000000, 0.0003946200000000, 0.0004767300000000 ] - [ 0.0001183800000000, -0.0008038700000000, 0.0014217900000000 ] - [ -0.0005623300000000, 0.0004461800000000, 0.0010542900000000 ] - [ 0.0012928100000000, 0.0019589200000000, 0.0003496200000000 ] - [ -0.0000526900000000, -0.0003240700000000, 0.0010536200000000 ] - [ -0.0003751400000000, -0.0001689700000000, 0.0008800500000000 ] - [ -0.0009498000000000, 0.0001268200000000, 0.0007617000000000 ] - [ 0.0004732500000000, 0.0000758600000000, 0.0008932500000000 ] - [ 0.0000554500000000, -0.0001455800000000, 0.0005086100000000 ] - [ 0.0000133400000000, 0.0000777900000000, 0.0004476300000000 ] - [ 0.0002302800000000, -0.0000450500000000, 0.0002067500000000 ] - [ -0.0006335500000000, 0.0000812800000000, 0.0002364800000000 ] - [ 0.0006064800000000, 0.0003260900000000, 0.0005538200000000 ] - [ 0.0000067600000000, -0.0006915300000000, 0.0005380300000000 ] - [ -0.0032010700000000, -0.0002049200000000, -0.0036889200000000 ] - [ -0.0004298400000000, 0.0012283200000000, -0.0010952400000000 ] - [ 0.0026550100000000, 0.0019762200000000, -0.0036924700000000 ] - [ 0.0007107900000000, -0.0003065100000000, -0.0005890500000000 ] - [ -0.0008962500000000, -0.0009365700000000, -0.0007069400000000 ] - [ 0.0000393700000000, 0.0003371500000000, -0.0005754400000000 ] - [ -0.0006014000000000, -0.0002507700000000, -0.0009557900000000 ] - [ 0.0006430300000000, -0.0001469100000000, -0.0012594000000000 ] - [ 0.0001405000000000, 0.0007465700000000, -0.0010171800000000 ] - [ -0.0000072400000000, -0.0001697200000000, -0.0011960600000000 ] - [ 0.0000257300000000, -0.0004229000000000, -0.0023490200000000 ] - [ 0.0002105000000000, -0.0000901500000000, -0.0012741200000000 ] - [ -0.0006943100000000, 0.0002080500000000, -0.0002246200000000 ] - [ 0.0005294600000000, 0.0004813800000000, -0.0002288100000000 ] - [ 0.0001806600000000, -0.0007003500000000, -0.0002245800000000 ] - [ 0.0006439600000000, -0.0003557300000000, -0.0007137600000000 ] - [ -0.0006116300000000, -0.0003349600000000, -0.0005673500000000 ] - [ -0.0000031600000000, 0.0006827400000000, -0.0006581600000000 ]