# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/95e0dab2-49c8-422b-ac0c-16447d218b22/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 KZr2(AsO4)3 / R-3c (167) / materials id 541282](https://mdr.nims.go.jp/datasets/f886ea3f-0d43-4291-9cde-2720247be91e) ## 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: - [ 4.566188023333337, 2.636289883333331, 8.170033799999992 ] # a - [ -4.566188016666662, 2.636289883333331, 8.170033799999992 ] # b - [ -0.000000006666662, -5.272579766666669, 8.170033799999992 ] # c points: - symbol: Zr # 1 coordinates: [ 0.853031540000000, 0.853031530000000, 0.853031540000000 ] mass: 91.224000 - symbol: Zr # 2 coordinates: [ 0.646968460000000, 0.646968470000001, 0.646968460000000 ] mass: 91.224000 - symbol: Zr # 3 coordinates: [ 0.146968460000000, 0.146968460000000, 0.146968460000000 ] mass: 91.224000 - symbol: Zr # 4 coordinates: [ 0.353031540000000, 0.353031550000000, 0.353031540000000 ] mass: 91.224000 - symbol: As # 5 coordinates: [ 0.465881550000000, 0.750000000000000, 0.034118440000000 ] mass: 74.921600 - symbol: As # 6 coordinates: [ 0.750000000000000, 0.034118440000000, 0.465881550000000 ] mass: 74.921600 - symbol: As # 7 coordinates: [ 0.034118440000000, 0.465881550000000, 0.750000000000000 ] mass: 74.921600 - symbol: As # 8 coordinates: [ 0.534118440000000, 0.250000000000001, 0.965881560000000 ] mass: 74.921600 - symbol: As # 9 coordinates: [ 0.250000000000000, 0.965881560000001, 0.534118440000000 ] mass: 74.921600 - symbol: As # 10 coordinates: [ 0.965881560000000, 0.534118440000001, 0.250000000000000 ] mass: 74.921600 - symbol: K # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: K # 12 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 39.098300 - symbol: O # 13 coordinates: [ 0.644232510000000, 0.763582970000000, 0.008830100000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.763582970000000, 0.008830100000000, 0.644232510000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.008830100000000, 0.644232510000000, 0.763582970000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.491169900000000, 0.736417040000000, 0.855767490000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.736417040000000, 0.855767490000000, 0.491169900000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.855767490000000, 0.491169900000000, 0.736417040000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.355767480000000, 0.236417030000001, 0.991169900000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.236417030000000, 0.991169900000001, 0.355767480000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.991169900000000, 0.355767480000000, 0.236417030000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.508830100000000, 0.263582970000001, 0.144232520000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.263582970000000, 0.144232520000001, 0.508830100000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.144232520000000, 0.508830100000001, 0.263582970000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.714985460000000, 0.068676890000001, 0.934196850000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.068676890000000, 0.934196850000001, 0.714985460000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.934196850000000, 0.714985460000001, 0.068676890000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.565803150000000, 0.431323110000001, 0.785014540000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.431323110000000, 0.785014540000001, 0.565803150000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.785014540000000, 0.565803150000001, 0.431323110000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.285014550000000, 0.931323110000000, 0.065803160000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.931323120000000, 0.065803150000000, 0.285014550000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.065803160000000, 0.285014540000000, 0.931323120000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.434196840000000, 0.568676890000000, 0.214985460000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.568676890000000, 0.214985460000000, 0.434196840000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.214985460000000, 0.434196840000000, 0.568676890000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.109500528188938, 0.063220159268271, 0.040799504811514 ] # a* - [ -0.109500528188938, 0.063220159545177, 0.040799504811514 ] # b* - [ 0.000000000000000, -0.126440318813448, 0.040799504811514 ] # c*unit_cell: lattice: - [ 9.132376040000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.566188010000000, 7.908869650000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 24.510101400000000 ] # c points: - symbol: Zr # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.186364870000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.313635130000000 ] mass: 91.224000 reduced_to: 2 - symbol: Zr # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.146968460000000 ] mass: 91.224000 reduced_to: 3 - symbol: Zr # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.019698210000000 ] mass: 91.224000 reduced_to: 4 - symbol: Zr # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.519698210000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.646968460000000 ] mass: 91.224000 reduced_to: 2 - symbol: Zr # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.480301790000000 ] mass: 91.224000 reduced_to: 3 - symbol: Zr # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.353031540000000 ] mass: 91.224000 reduced_to: 4 - symbol: Zr # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.853031540000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.980301790000000 ] mass: 91.224000 reduced_to: 2 - symbol: Zr # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.813635130000000 ] mass: 91.224000 reduced_to: 3 - symbol: Zr # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.686364870000000 ] mass: 91.224000 reduced_to: 4 - symbol: As # 13 coordinates: [ 0.382548220000000, 0.049214890000000, 0.083333330000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.666666670000000, 0.617451780000000, 0.083333330000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 15 coordinates: [ 0.950785110000000, 0.333333330000000, 0.083333330000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 16 coordinates: [ 0.284118440000000, 0.284118440000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 16 - symbol: As # 17 coordinates: [ 0.000000000000000, 0.715881560000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 18 coordinates: [ 0.715881560000000, 0.000000000000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 18 - symbol: As # 19 coordinates: [ 0.049214890000000, 0.382548220000000, 0.416666670000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 20 coordinates: [ 0.333333330000000, 0.950785110000000, 0.416666670000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 21 coordinates: [ 0.617451780000000, 0.666666670000000, 0.416666670000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 22 coordinates: [ 0.950785110000000, 0.617451780000000, 0.583333330000000 ] mass: 74.921600 reduced_to: 16 - symbol: As # 23 coordinates: [ 0.666666670000000, 0.049214890000000, 0.583333330000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 24 coordinates: [ 0.382548220000000, 0.333333330000000, 0.583333330000000 ] mass: 74.921600 reduced_to: 18 - symbol: As # 25 coordinates: [ 0.715881560000000, 0.715881560000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 26 coordinates: [ 0.000000000000000, 0.284118440000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 27 coordinates: [ 0.284118440000000, 0.000000000000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 28 coordinates: [ 0.617451780000000, 0.950785110000000, 0.916666670000000 ] mass: 74.921600 reduced_to: 16 - symbol: As # 29 coordinates: [ 0.333333330000000, 0.382548220000000, 0.916666670000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 30 coordinates: [ 0.049214890000000, 0.666666670000000, 0.916666670000000 ] mass: 74.921600 reduced_to: 18 - symbol: K # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 31 - symbol: K # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 39.098300 reduced_to: 32 - symbol: K # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 39.098300 reduced_to: 31 - symbol: K # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 32 - symbol: K # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 39.098300 reduced_to: 31 - symbol: K # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 39.098300 reduced_to: 32 - symbol: O # 37 coordinates: [ 0.505350650000000, 0.130051760000000, 0.138881860000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.624701110000000, 0.494649350000000, 0.138881860000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.869948240000000, 0.375298890000000, 0.138881860000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.463385090000000, 0.172017320000000, 0.027784810000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.708632230000000, 0.536614910000000, 0.027784810000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.827982680000000, 0.291367770000000, 0.027784810000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.161316010000000, 0.203281570000000, 0.194451470000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.041965560000000, 0.838683990000000, 0.194451470000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.796718430000000, 0.958034440000000, 0.194451470000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.203281570000000, 0.161316010000000, 0.305548530000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.958034440000000, 0.796718430000000, 0.305548530000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.838683990000000, 0.041965560000000, 0.305548530000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.475699060000000, 0.305089550000000, 0.239286400000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.829390490000000, 0.524300940000000, 0.239286400000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.694910450000000, 0.170609510000000, 0.239286400000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.305089550000000, 0.475699060000000, 0.260713600000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.170609510000000, 0.694910450000000, 0.260713600000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.524300940000000, 0.829390490000000, 0.260713600000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.190967610000000, 0.028243780000000, 0.094046940000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.837276180000000, 0.809032390000000, 0.094046940000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.971756220000000, 0.162723820000000, 0.094046940000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.361577110000000, 0.857634270000000, 0.072619730000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.496057160000000, 0.638422890000000, 0.072619730000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.142365730000000, 0.503942840000000, 0.072619730000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.172017320000000, 0.463385090000000, 0.472215190000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 62 coordinates: [ 0.291367770000000, 0.827982680000000, 0.472215190000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 63 coordinates: [ 0.536614910000000, 0.708632230000000, 0.472215190000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 64 coordinates: [ 0.130051760000000, 0.505350650000000, 0.361118140000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 65 coordinates: [ 0.375298890000000, 0.869948240000000, 0.361118140000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 66 coordinates: [ 0.494649350000000, 0.624701110000000, 0.361118140000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 67 coordinates: [ 0.827982680000000, 0.536614910000000, 0.527784810000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 68 coordinates: [ 0.708632230000000, 0.172017320000000, 0.527784810000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 69 coordinates: [ 0.463385090000000, 0.291367770000000, 0.527784810000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 70 coordinates: [ 0.869948240000000, 0.494649350000000, 0.638881860000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 71 coordinates: [ 0.624701110000000, 0.130051760000000, 0.638881860000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 72 coordinates: [ 0.505350650000000, 0.375298890000000, 0.638881860000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 73 coordinates: [ 0.142365730000000, 0.638422890000000, 0.572619730000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 74 coordinates: [ 0.496057160000000, 0.857634270000000, 0.572619730000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 75 coordinates: [ 0.361577110000000, 0.503942840000000, 0.572619730000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 76 coordinates: [ 0.971756220000000, 0.809032390000000, 0.594046940000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 77 coordinates: [ 0.837276180000000, 0.028243780000000, 0.594046940000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 78 coordinates: [ 0.190967610000000, 0.162723820000000, 0.594046940000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 79 coordinates: [ 0.857634270000000, 0.361577110000000, 0.427380270000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 80 coordinates: [ 0.503942840000000, 0.142365730000000, 0.427380270000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 81 coordinates: [ 0.638422890000000, 0.496057160000000, 0.427380270000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 82 coordinates: [ 0.028243780000000, 0.190967610000000, 0.405953060000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 83 coordinates: [ 0.162723820000000, 0.971756220000000, 0.405953060000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 84 coordinates: [ 0.809032390000000, 0.837276180000000, 0.405953060000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 85 coordinates: [ 0.838683990000000, 0.796718430000000, 0.805548530000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 86 coordinates: [ 0.958034440000000, 0.161316010000000, 0.805548530000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 87 coordinates: [ 0.203281570000000, 0.041965560000000, 0.805548530000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 88 coordinates: [ 0.796718430000000, 0.838683990000000, 0.694451470000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 89 coordinates: [ 0.041965560000000, 0.203281570000000, 0.694451470000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 90 coordinates: [ 0.161316010000000, 0.958034440000000, 0.694451470000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 91 coordinates: [ 0.494649350000000, 0.869948240000000, 0.861118140000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 92 coordinates: [ 0.375298890000000, 0.505350650000000, 0.861118140000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 93 coordinates: [ 0.130051760000000, 0.624701110000000, 0.861118140000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 94 coordinates: [ 0.536614910000000, 0.827982680000000, 0.972215190000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 95 coordinates: [ 0.291367770000000, 0.463385090000000, 0.972215190000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 96 coordinates: [ 0.172017320000000, 0.708632230000000, 0.972215190000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 97 coordinates: [ 0.809032390000000, 0.971756220000000, 0.905953060000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 98 coordinates: [ 0.162723820000000, 0.190967610000000, 0.905953060000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 99 coordinates: [ 0.028243780000000, 0.837276180000000, 0.905953060000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 100 coordinates: [ 0.638422890000000, 0.142365730000000, 0.927380270000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 101 coordinates: [ 0.503942840000000, 0.361577110000000, 0.927380270000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 102 coordinates: [ 0.857634270000000, 0.496057160000000, 0.927380270000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 103 coordinates: [ 0.524300940000000, 0.694910450000000, 0.760713600000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 104 coordinates: [ 0.170609510000000, 0.475699060000000, 0.760713600000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 105 coordinates: [ 0.305089550000000, 0.829390490000000, 0.760713600000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 106 coordinates: [ 0.694910450000000, 0.524300940000000, 0.739286400000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 107 coordinates: [ 0.829390490000000, 0.305089550000000, 0.739286400000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 108 coordinates: [ 0.475699060000000, 0.170609510000000, 0.739286400000000 ] mass: 15.999400 reduced_to: 60supercell: lattice: - [ 9.132376040000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.566188010000000, 7.908869650000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 24.510101400000000 ] # c points: - symbol: Zr # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.186364870000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.313635130000000 ] mass: 91.224000 reduced_to: 2 - symbol: Zr # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.146968460000000 ] mass: 91.224000 reduced_to: 3 - symbol: Zr # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.019698210000000 ] mass: 91.224000 reduced_to: 4 - symbol: Zr # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.519698210000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.646968460000000 ] mass: 91.224000 reduced_to: 2 - symbol: Zr # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.480301790000000 ] mass: 91.224000 reduced_to: 3 - symbol: Zr # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.353031540000000 ] mass: 91.224000 reduced_to: 4 - symbol: Zr # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.853031540000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.980301790000000 ] mass: 91.224000 reduced_to: 2 - symbol: Zr # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.813635130000000 ] mass: 91.224000 reduced_to: 3 - symbol: Zr # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.686364870000000 ] mass: 91.224000 reduced_to: 4 - symbol: As # 13 coordinates: [ 0.382548220000000, 0.049214890000000, 0.083333330000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.666666670000000, 0.617451780000000, 0.083333330000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 15 coordinates: [ 0.950785110000000, 0.333333330000000, 0.083333330000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 16 coordinates: [ 0.284118440000000, 0.284118440000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 16 - symbol: As # 17 coordinates: [ 0.000000000000000, 0.715881560000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 18 coordinates: [ 0.715881560000000, 0.000000000000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 18 - symbol: As # 19 coordinates: [ 0.049214890000000, 0.382548220000000, 0.416666670000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 20 coordinates: [ 0.333333330000000, 0.950785110000000, 0.416666670000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 21 coordinates: [ 0.617451780000000, 0.666666670000000, 0.416666670000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 22 coordinates: [ 0.950785110000000, 0.617451780000000, 0.583333330000000 ] mass: 74.921600 reduced_to: 16 - symbol: As # 23 coordinates: [ 0.666666670000000, 0.049214890000000, 0.583333330000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 24 coordinates: [ 0.382548220000000, 0.333333330000000, 0.583333330000000 ] mass: 74.921600 reduced_to: 18 - symbol: As # 25 coordinates: [ 0.715881560000000, 0.715881560000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 26 coordinates: [ 0.000000000000000, 0.284118440000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 27 coordinates: [ 0.284118440000000, 0.000000000000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 28 coordinates: [ 0.617451780000000, 0.950785110000000, 0.916666670000000 ] mass: 74.921600 reduced_to: 16 - symbol: As # 29 coordinates: [ 0.333333330000000, 0.382548220000000, 0.916666670000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 30 coordinates: [ 0.049214890000000, 0.666666670000000, 0.916666670000000 ] mass: 74.921600 reduced_to: 18 - symbol: K # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 31 - symbol: K # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 39.098300 reduced_to: 32 - symbol: K # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 39.098300 reduced_to: 31 - symbol: K # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 32 - symbol: K # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 39.098300 reduced_to: 31 - symbol: K # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 39.098300 reduced_to: 32 - symbol: O # 37 coordinates: [ 0.505350650000000, 0.130051760000000, 0.138881860000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.624701110000000, 0.494649350000000, 0.138881860000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.869948240000000, 0.375298890000000, 0.138881860000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.463385090000000, 0.172017320000000, 0.027784810000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.708632230000000, 0.536614910000000, 0.027784810000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.827982680000000, 0.291367770000000, 0.027784810000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.161316010000000, 0.203281570000000, 0.194451470000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.041965560000000, 0.838683990000000, 0.194451470000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.796718430000000, 0.958034440000000, 0.194451470000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.203281570000000, 0.161316010000000, 0.305548530000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.958034440000000, 0.796718430000000, 0.305548530000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.838683990000000, 0.041965560000000, 0.305548530000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.475699060000000, 0.305089550000000, 0.239286400000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.829390490000000, 0.524300940000000, 0.239286400000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.694910450000000, 0.170609510000000, 0.239286400000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.305089550000000, 0.475699060000000, 0.260713600000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.170609510000000, 0.694910450000000, 0.260713600000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.524300940000000, 0.829390490000000, 0.260713600000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.190967610000000, 0.028243780000000, 0.094046940000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.837276180000000, 0.809032390000000, 0.094046940000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.971756220000000, 0.162723820000000, 0.094046940000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.361577110000000, 0.857634270000000, 0.072619730000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.496057160000000, 0.638422890000000, 0.072619730000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.142365730000000, 0.503942840000000, 0.072619730000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.172017320000000, 0.463385090000000, 0.472215190000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 62 coordinates: [ 0.291367770000000, 0.827982680000000, 0.472215190000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 63 coordinates: [ 0.536614910000000, 0.708632230000000, 0.472215190000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 64 coordinates: [ 0.130051760000000, 0.505350650000000, 0.361118140000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 65 coordinates: [ 0.375298890000000, 0.869948240000000, 0.361118140000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 66 coordinates: [ 0.494649350000000, 0.624701110000000, 0.361118140000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 67 coordinates: [ 0.827982680000000, 0.536614910000000, 0.527784810000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 68 coordinates: [ 0.708632230000000, 0.172017320000000, 0.527784810000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 69 coordinates: [ 0.463385090000000, 0.291367770000000, 0.527784810000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 70 coordinates: [ 0.869948240000000, 0.494649350000000, 0.638881860000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 71 coordinates: [ 0.624701110000000, 0.130051760000000, 0.638881860000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 72 coordinates: [ 0.505350650000000, 0.375298890000000, 0.638881860000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 73 coordinates: [ 0.142365730000000, 0.638422890000000, 0.572619730000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 74 coordinates: [ 0.496057160000000, 0.857634270000000, 0.572619730000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 75 coordinates: [ 0.361577110000000, 0.503942840000000, 0.572619730000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 76 coordinates: [ 0.971756220000000, 0.809032390000000, 0.594046940000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 77 coordinates: [ 0.837276180000000, 0.028243780000000, 0.594046940000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 78 coordinates: [ 0.190967610000000, 0.162723820000000, 0.594046940000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 79 coordinates: [ 0.857634270000000, 0.361577110000000, 0.427380270000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 80 coordinates: [ 0.503942840000000, 0.142365730000000, 0.427380270000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 81 coordinates: [ 0.638422890000000, 0.496057160000000, 0.427380270000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 82 coordinates: [ 0.028243780000000, 0.190967610000000, 0.405953060000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 83 coordinates: [ 0.162723820000000, 0.971756220000000, 0.405953060000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 84 coordinates: [ 0.809032390000000, 0.837276180000000, 0.405953060000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 85 coordinates: [ 0.838683990000000, 0.796718430000000, 0.805548530000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 86 coordinates: [ 0.958034440000000, 0.161316010000000, 0.805548530000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 87 coordinates: [ 0.203281570000000, 0.041965560000000, 0.805548530000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 88 coordinates: [ 0.796718430000000, 0.838683990000000, 0.694451470000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 89 coordinates: [ 0.041965560000000, 0.203281570000000, 0.694451470000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 90 coordinates: [ 0.161316010000000, 0.958034440000000, 0.694451470000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 91 coordinates: [ 0.494649350000000, 0.869948240000000, 0.861118140000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 92 coordinates: [ 0.375298890000000, 0.505350650000000, 0.861118140000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 93 coordinates: [ 0.130051760000000, 0.624701110000000, 0.861118140000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 94 coordinates: [ 0.536614910000000, 0.827982680000000, 0.972215190000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 95 coordinates: [ 0.291367770000000, 0.463385090000000, 0.972215190000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 96 coordinates: [ 0.172017320000000, 0.708632230000000, 0.972215190000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 97 coordinates: [ 0.809032390000000, 0.971756220000000, 0.905953060000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 98 coordinates: [ 0.162723820000000, 0.190967610000000, 0.905953060000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 99 coordinates: [ 0.028243780000000, 0.837276180000000, 0.905953060000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 100 coordinates: [ 0.638422890000000, 0.142365730000000, 0.927380270000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 101 coordinates: [ 0.503942840000000, 0.361577110000000, 0.927380270000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 102 coordinates: [ 0.857634270000000, 0.496057160000000, 0.927380270000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 103 coordinates: [ 0.524300940000000, 0.694910450000000, 0.760713600000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 104 coordinates: [ 0.170609510000000, 0.475699060000000, 0.760713600000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 105 coordinates: [ 0.305089550000000, 0.829390490000000, 0.760713600000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 106 coordinates: [ 0.694910450000000, 0.524300940000000, 0.739286400000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 107 coordinates: [ 0.829390490000000, 0.305089550000000, 0.739286400000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 108 coordinates: [ 0.475699060000000, 0.170609510000000, 0.739286400000000 ] mass: 15.999400 reduced_to: 60displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.2158508600000000, -0.0002148200000000, 0.0003127300000000 ] - [ 0.0049730700000000, -0.0106778800000000, -0.0001239500000000 ] - [ 0.0158330200000000, -0.0000675900000000, -0.0001534100000000 ] - [ 0.0099005100000000, 0.0077010400000000, 0.0001275200000000 ] - [ 0.0002080400000000, 0.0000861200000000, 0.0001346700000000 ] - [ -0.0000003700000000, -0.0000074900000000, -0.0001323900000000 ] - [ -0.0004263000000000, -0.0000004400000000, -0.0001339000000000 ] - [ 0.0098967100000000, 0.0076602500000000, 0.0001366100000000 ] - [ 0.0002095700000000, -0.0000889900000000, 0.0001337400000000 ] - [ -0.0155972300000000, 0.0052602200000000, -0.0001298800000000 ] - [ 0.0000213900000000, 0.0000022200000000, -0.0001341800000000 ] - [ -0.0000118700000000, 0.0000078900000000, 0.0001349600000000 ] - [ 0.0066065500000000, 0.0133656900000000, 0.0184953800000000 ] - [ 0.0038502600000000, -0.0260821900000000, 0.0339477200000000 ] - [ 0.0399846800000000, -0.0091512200000000, -0.0526566400000000 ] - [ 0.0619720300000000, 0.0074732700000000, -0.0168659900000000 ] - [ 0.0067891700000000, 0.0235850400000000, 0.0064862200000000 ] - [ 0.0197988000000000, -0.0323509900000000, 0.0105362100000000 ] - [ 0.0006610500000000, -0.0002991400000000, 0.0005366400000000 ] - [ -0.0006977900000000, 0.0008506400000000, -0.0002266200000000 ] - [ -0.0005083300000000, -0.0005005000000000, -0.0003211000000000 ] - [ -0.0000340800000000, 0.0002124700000000, 0.0000233600000000 ] - [ 0.0002020800000000, -0.0000992500000000, 0.0000103600000000 ] - [ -0.0001484800000000, -0.0001417500000000, -0.0000154400000000 ] - [ -0.0001126300000000, -0.0001969900000000, 0.0000099000000000 ] - [ -0.0001111000000000, 0.0002138600000000, -0.0000146300000000 ] - [ 0.0002213300000000, 0.0000108400000000, 0.0000066900000000 ] - [ -0.0001160100000000, -0.0008757500000000, -0.0001918800000000 ] - [ 0.0007146300000000, -0.0003753000000000, 0.0004135900000000 ] - [ -0.0006382700000000, 0.0004927200000000, -0.0002385600000000 ] - [ 0.0007798600000000, -0.0010714400000000, -0.0000020300000000 ] - [ 0.0046704700000000, 0.0004878500000000, -0.0000022800000000 ] - [ -0.0057402100000000, 0.0000583500000000, -0.0000173200000000 ] - [ 0.0000270000000000, 0.0000041600000000, 0.0000001200000000 ] - [ 0.0000016300000000, 0.0000001500000000, 0.0000000400000000 ] - [ -0.0000505200000000, 0.0000289500000000, 0.0000002800000000 ] - [ 0.0144501300000000, 0.0110345100000000, 0.0052993900000000 ] - [ 0.0267536200000000, -0.0136692600000000, 0.0103335700000000 ] - [ 0.0431750200000000, 0.0094980300000000, -0.0171075000000000 ] - [ 0.0023116000000000, 0.0015503300000000, -0.0062665200000000 ] - [ 0.0053050100000000, -0.0037444900000000, -0.0126197500000000 ] - [ 0.0077053000000000, 0.0017207100000000, 0.0188473200000000 ] - [ -0.0161185300000000, -0.0100562300000000, -0.0081415200000000 ] - [ -0.0003440600000000, -0.0072716400000000, 0.0033813800000000 ] - [ -0.0099704000000000, 0.0052771700000000, 0.0047094000000000 ] - [ -0.0124429500000000, -0.0095989000000000, 0.0111073400000000 ] - [ 0.0001456000000000, -0.0059725000000000, -0.0044160500000000 ] - [ -0.0085875400000000, 0.0028088500000000, -0.0066672300000000 ] - [ 0.0303837000000000, 0.0034002300000000, -0.0220120100000000 ] - [ 0.0126615100000000, 0.0083808000000000, 0.0099773900000000 ] - [ 0.0185289000000000, -0.0105046600000000, 0.0143949800000000 ] - [ -0.0138176600000000, 0.0114544000000000, 0.0067144500000000 ] - [ -0.0057363300000000, -0.0020728200000000, -0.0034777500000000 ] - [ 0.0023572200000000, 0.0115673400000000, -0.0041714000000000 ] - [ -0.0058590800000000, -0.0022218400000000, -0.0004981900000000 ] - [ 0.0029270800000000, 0.0132752400000000, -0.0008927900000000 ] - [ -0.0152863700000000, 0.0130196200000000, 0.0004975800000000 ] - [ 0.0001940900000000, -0.0061470300000000, -0.0033740300000000 ] - [ -0.0100070000000000, 0.0038360100000000, -0.0076304800000000 ] - [ -0.0139497400000000, -0.0098739200000000, 0.0119356400000000 ] - [ -0.0000664200000000, 0.0001195200000000, -0.0002294400000000 ] - [ 0.0001615700000000, -0.0001725500000000, -0.0000771900000000 ] - [ -0.0003844100000000, -0.0000667800000000, 0.0003133500000000 ] - [ -0.0006954800000000, 0.0004904400000000, -0.0002675400000000 ] - [ 0.0000127300000000, 0.0000206100000000, 0.0000301800000000 ] - [ -0.0006294900000000, 0.0011389700000000, 0.0002596500000000 ] - [ -0.0000121600000000, -0.0002278900000000, 0.0000016500000000 ] - [ -0.0001601800000000, 0.0001659700000000, -0.0000109600000000 ] - [ 0.0002463700000000, 0.0000807900000000, 0.0000150600000000 ] - [ -0.0001908100000000, -0.0001476400000000, -0.0000193700000000 ] - [ -0.0000373300000000, 0.0002449200000000, -0.0000123500000000 ] - [ 0.0002291300000000, -0.0000919400000000, -0.0000107800000000 ] - [ -0.0000608800000000, -0.0001464500000000, 0.0003097000000000 ] - [ -0.0001149200000000, 0.0001142000000000, 0.0003140900000000 ] - [ 0.0001282100000000, 0.0000195500000000, 0.0003123000000000 ] - [ -0.0000926900000000, -0.0001184800000000, -0.0003040800000000 ] - [ -0.0000456600000000, 0.0001373700000000, -0.0003009900000000 ] - [ 0.0001512500000000, -0.0000136500000000, -0.0003047400000000 ] - [ 0.0002606300000000, 0.0001520100000000, -0.0006231000000000 ] - [ 0.0003363200000000, -0.0001362400000000, -0.0001544700000000 ] - [ 0.0001136400000000, -0.0000193900000000, -0.0001536500000000 ] - [ -0.0007324900000000, -0.0001764400000000, 0.0003316200000000 ] - [ -0.0005401700000000, -0.0007888800000000, 0.0004238500000000 ] - [ -0.0005411600000000, -0.0002418500000000, 0.0001497400000000 ] - [ 0.0000183700000000, 0.0002537600000000, 0.0000033200000000 ] - [ 0.0001749700000000, -0.0001276500000000, -0.0000005200000000 ] - [ -0.0002370200000000, -0.0000967800000000, 0.0000008800000000 ] - [ 0.0001991900000000, 0.0001504800000000, -0.0000143900000000 ] - [ 0.0000184200000000, -0.0002345000000000, 0.0000133200000000 ] - [ -0.0002234100000000, 0.0000966100000000, -0.0000061300000000 ] - [ -0.0000355700000000, -0.0001729400000000, -0.0000365000000000 ] - [ -0.0002179200000000, 0.0001512000000000, 0.0000719800000000 ] - [ 0.0002807800000000, 0.0001025300000000, -0.0000016900000000 ] - [ -0.0005813400000000, -0.0002624300000000, 0.0000533700000000 ] - [ -0.0009077600000000, -0.0000673000000000, -0.0000690100000000 ] - [ -0.0002395100000000, -0.0006852900000000, 0.0000147400000000 ] - [ -0.0001968900000000, 0.0000099200000000, 0.0004933100000000 ] - [ -0.0002755800000000, 0.0000698800000000, 0.0002491300000000 ] - [ 0.0001500100000000, 0.0000414700000000, 0.0001655700000000 ] - [ 0.0010676800000000, 0.0001003700000000, 0.0000830100000000 ] - [ 0.0003748300000000, 0.0000175100000000, -0.0006432700000000 ] - [ 0.0012339300000000, -0.0006246000000000, -0.0003803100000000 ] - [ 0.0000393900000000, 0.0001359800000000, -0.0003084000000000 ] - [ 0.0000836600000000, -0.0001329800000000, -0.0003096800000000 ] - [ -0.0001359300000000, -0.0000331200000000, -0.0003019600000000 ] - [ 0.0000999600000000, 0.0000997600000000, 0.0003012700000000 ] - [ 0.0000612900000000, -0.0001377900000000, 0.0003107600000000 ] - [ -0.0001441100000000, 0.0000198100000000, 0.0003089000000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.2156752200000000, -0.0002101700000000, 0.0002475300000000 ] - [ -0.0049897000000000, 0.0107314000000000, -0.0001240100000000 ] - [ -0.0157896800000000, -0.0000682700000000, -0.0001541100000000 ] - [ -0.0099007200000000, -0.0076550700000000, 0.0001254500000000 ] - [ -0.0002086400000000, -0.0000871200000000, 0.0001350400000000 ] - [ -0.0000014900000000, 0.0000040000000000, -0.0001309300000000 ] - [ 0.0004273000000000, 0.0000021900000000, -0.0001323600000000 ] - [ -0.0099045700000000, -0.0076942900000000, 0.0001351700000000 ] - [ -0.0002080800000000, 0.0000866500000000, 0.0001324100000000 ] - [ 0.0155402600000000, -0.0052779100000000, -0.0001306500000000 ] - [ -0.0000173600000000, 0.0000006600000000, -0.0001346600000000 ] - [ 0.0000096800000000, -0.0000039400000000, 0.0001374200000000 ] - [ -0.0068594000000000, -0.0134298400000000, -0.0183731300000000 ] - [ -0.0037223500000000, 0.0266157200000000, -0.0340559900000000 ] - [ -0.0393774400000000, 0.0089027100000000, 0.0522188400000000 ] - [ -0.0620855800000000, -0.0071353300000000, 0.0171584200000000 ] - [ -0.0066693200000000, -0.0240870500000000, -0.0065285900000000 ] - [ -0.0203249300000000, 0.0322875800000000, -0.0104719700000000 ] - [ -0.0006044200000000, -0.0001154800000000, -0.0005435100000000 ] - [ 0.0003042200000000, -0.0006814200000000, 0.0002217000000000 ] - [ 0.0008480400000000, 0.0007881800000000, 0.0003107700000000 ] - [ -0.0000270100000000, 0.0002026000000000, -0.0000095300000000 ] - [ 0.0001926600000000, -0.0000669700000000, -0.0000023900000000 ] - [ -0.0001819600000000, -0.0001471300000000, 0.0000296200000000 ] - [ -0.0001125600000000, -0.0001940000000000, -0.0000078700000000 ] - [ -0.0001069100000000, 0.0001967100000000, 0.0000204400000000 ] - [ 0.0002402900000000, 0.0000061800000000, -0.0000101500000000 ] - [ 0.0005011300000000, 0.0010286400000000, 0.0001786200000000 ] - [ -0.0007894100000000, -0.0000634500000000, -0.0004279000000000 ] - [ 0.0002961000000000, -0.0002360400000000, 0.0002309100000000 ] - [ -0.0007745300000000, 0.0010676300000000, -0.0000020900000000 ] - [ -0.0046694000000000, -0.0004563700000000, -0.0000026100000000 ] - [ 0.0057511500000000, -0.0000538100000000, -0.0000169400000000 ] - [ -0.0000268700000000, -0.0000046200000000, 0.0000001200000000 ] - [ -0.0000007800000000, -0.0000005600000000, 0.0000005200000000 ] - [ 0.0000496300000000, -0.0000285900000000, 0.0000001800000000 ] - [ -0.0142529300000000, -0.0106238200000000, -0.0053436000000000 ] - [ -0.0269198200000000, 0.0141501100000000, -0.0110639900000000 ] - [ -0.0408641000000000, -0.0090598800000000, 0.0149417500000000 ] - [ -0.0019508800000000, -0.0012202600000000, 0.0062032600000000 ] - [ -0.0052132800000000, 0.0032779200000000, 0.0126001200000000 ] - [ -0.0081348600000000, -0.0015692500000000, -0.0188124500000000 ] - [ 0.0161031400000000, 0.0096398800000000, 0.0081261600000000 ] - [ -0.0000394100000000, 0.0076219600000000, -0.0034200700000000 ] - [ 0.0104316300000000, -0.0050711800000000, -0.0047436600000000 ] - [ 0.0120411100000000, 0.0093091700000000, -0.0111065900000000 ] - [ -0.0001937100000000, 0.0064903800000000, 0.0044485700000000 ] - [ 0.0090494800000000, -0.0029991800000000, 0.0066738800000000 ] - [ -0.0327613500000000, -0.0040417300000000, 0.0247720900000000 ] - [ -0.0129930200000000, -0.0081435600000000, -0.0092698500000000 ] - [ -0.0179810000000000, 0.0099555400000000, -0.0131011000000000 ] - [ 0.0136360900000000, -0.0116863100000000, -0.0073772200000000 ] - [ 0.0056890500000000, 0.0023456400000000, 0.0028730600000000 ] - [ -0.0020609300000000, -0.0116614300000000, 0.0035585200000000 ] - [ 0.0058854900000000, 0.0024952200000000, -0.0001018300000000 ] - [ -0.0027413400000000, -0.0134645600000000, 0.0002812100000000 ] - [ 0.0149722200000000, -0.0130422400000000, -0.0010848600000000 ] - [ 0.0000027200000000, 0.0063051100000000, 0.0039658300000000 ] - [ 0.0100927400000000, -0.0041249400000000, 0.0082689600000000 ] - [ 0.0136645500000000, 0.0099182300000000, -0.0112908000000000 ] - [ 0.0001489700000000, 0.0003441100000000, 0.0002200100000000 ] - [ 0.0002021100000000, -0.0001437600000000, 0.0000841900000000 ] - [ -0.0000561400000000, -0.0000948900000000, -0.0003287900000000 ] - [ 0.0010785800000000, -0.0001959000000000, 0.0002949700000000 ] - [ 0.0000662300000000, -0.0005108800000000, -0.0000194000000000 ] - [ 0.0001804500000000, -0.0009599600000000, -0.0002273400000000 ] - [ -0.0000705300000000, -0.0002347300000000, 0.0000050700000000 ] - [ -0.0002015700000000, 0.0001442700000000, 0.0000122900000000 ] - [ 0.0001933300000000, 0.0000801200000000, 0.0000000800000000 ] - [ -0.0001884600000000, -0.0001486800000000, -0.0000135000000000 ] - [ -0.0000322500000000, 0.0002359900000000, -0.0000162000000000 ] - [ 0.0002184200000000, -0.0000912600000000, -0.0000275100000000 ] - [ -0.0000355900000000, -0.0001366700000000, 0.0003163300000000 ] - [ -0.0000778300000000, 0.0001231300000000, 0.0003142500000000 ] - [ 0.0001661900000000, 0.0000306300000000, 0.0003149500000000 ] - [ -0.0000954600000000, -0.0001121900000000, -0.0003059400000000 ] - [ -0.0000610400000000, 0.0001350800000000, -0.0003078500000000 ] - [ 0.0001596700000000, -0.0000090700000000, -0.0003103700000000 ] - [ -0.0001603800000000, 0.0001309300000000, -0.0000027400000000 ] - [ -0.0001408800000000, -0.0000942900000000, -0.0004724800000000 ] - [ -0.0004119200000000, -0.0000267800000000, -0.0004725200000000 ] - [ 0.0009208400000000, 0.0004131100000000, 0.0002740000000000 ] - [ 0.0006360900000000, 0.0005208500000000, 0.0001803700000000 ] - [ 0.0002277600000000, 0.0002627500000000, 0.0004649700000000 ] - [ 0.0000307500000000, 0.0002252900000000, 0.0000010000000000 ] - [ 0.0002094500000000, -0.0001501600000000, -0.0000045300000000 ] - [ -0.0002041800000000, -0.0000983900000000, 0.0000033200000000 ] - [ 0.0001913700000000, 0.0001345700000000, 0.0000054700000000 ] - [ 0.0000290800000000, -0.0002406000000000, -0.0000117600000000 ] - [ -0.0002174900000000, 0.0000963100000000, 0.0000020600000000 ] - [ -0.0000346800000000, -0.0003053100000000, 0.0000631000000000 ] - [ -0.0001683600000000, 0.0001528800000000, -0.0000449200000000 ] - [ 0.0001662200000000, 0.0000785600000000, 0.0000328200000000 ] - [ 0.0002235800000000, -0.0000454800000000, -0.0000573200000000 ] - [ 0.0008195200000000, 0.0005295500000000, 0.0000664900000000 ] - [ 0.0006807900000000, 0.0005252300000000, -0.0000192300000000 ] - [ 0.0000940000000000, -0.0002892600000000, 0.0001159200000000 ] - [ 0.0000940300000000, 0.0001757100000000, 0.0003628200000000 ] - [ 0.0001426500000000, -0.0000046600000000, 0.0004446300000000 ] - [ -0.0012592200000000, -0.0003240200000000, -0.0007122300000000 ] - [ -0.0004700200000000, 0.0002650800000000, 0.0000097200000000 ] - [ -0.0009217600000000, 0.0005869700000000, -0.0002527200000000 ] - [ 0.0000533600000000, 0.0001374200000000, -0.0003089300000000 ] - [ 0.0000920900000000, -0.0001136100000000, -0.0003124600000000 ] - [ -0.0001413900000000, -0.0000252900000000, -0.0003107000000000 ] - [ 0.0000896500000000, 0.0001162300000000, 0.0003126400000000 ] - [ 0.0000393400000000, -0.0001332700000000, 0.0003048300000000 ] - [ -0.0001495500000000, 0.0000200900000000, 0.0003119200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.2620515300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0038435900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0528170300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0089455300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0116841100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0117273300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0127704600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0089195600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0116848500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0175932500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0117103000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0120616600000000 ] - [ 0.0240548300000000, 0.0236889200000000, 0.0244500000000000 ] - [ 0.0084877900000000, -0.0326765500000000, 0.0244500000000000 ] - [ -0.0325426200000000, 0.0089876300000000, 0.0244500000000000 ] - [ -0.0399614800000000, -0.0066428800000000, -0.0089499000000000 ] - [ 0.0142278300000000, 0.0379290900000000, -0.0089499000000000 ] - [ 0.0257336400000000, -0.0312862100000000, -0.0089499000000000 ] - [ -0.0000274300000000, 0.0009246200000000, 0.0068587700000000 ] - [ 0.0008144600000000, -0.0004385600000000, 0.0068587700000000 ] - [ -0.0007870300000000, -0.0004860600000000, 0.0068587700000000 ] - [ -0.0015101900000000, 0.0012193600000000, 0.0077349800000000 ] - [ 0.0018110900000000, 0.0006981800000000, 0.0077349800000000 ] - [ -0.0003009000000000, -0.0019175400000000, 0.0077349800000000 ] - [ -0.0017061200000000, 0.0006871000000000, 0.0076290100000000 ] - [ 0.0014481100000000, 0.0011339900000000, 0.0076290100000000 ] - [ 0.0002580100000000, -0.0018210900000000, 0.0076290100000000 ] - [ -0.0019329200000000, 0.0021355400000000, 0.0073472900000000 ] - [ 0.0028158900000000, 0.0006061900000000, 0.0073472900000000 ] - [ -0.0008829700000000, -0.0027417200000000, 0.0073472900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011643400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0103217400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0147305000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027799400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028887400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030202000000000 ] - [ 0.0062175000000000, 0.0266246200000000, 0.0316518800000000 ] - [ 0.0199488400000000, -0.0186968200000000, 0.0316518800000000 ] - [ -0.0261663400000000, -0.0079277900000000, 0.0316518800000000 ] - [ -0.0013038100000000, -0.0002117600000000, -0.0075570000000000 ] - [ 0.0004685200000000, 0.0012350100000000, -0.0075570000000000 ] - [ 0.0008352900000000, -0.0010232500000000, -0.0075570000000000 ] - [ 0.0123709300000000, 0.0116465200000000, 0.0199877200000000 ] - [ 0.0039007200000000, -0.0165368000000000, 0.0199877200000000 ] - [ -0.0162716500000000, 0.0048902800000000, 0.0199877200000000 ] - [ 0.0061240800000000, 0.0027182400000000, -0.0020781600000000 ] - [ -0.0007079700000000, -0.0066627300000000, -0.0020781600000000 ] - [ -0.0054161100000000, 0.0039444900000000, -0.0020781600000000 ] - [ -0.0229957700000000, -0.0030511900000000, 0.0355214300000000 ] - [ 0.0088554700000000, 0.0214405200000000, 0.0355214300000000 ] - [ 0.0141402900000000, -0.0183893200000000, 0.0355214300000000 ] - [ 0.0074006500000000, -0.0037687100000000, 0.0011390400000000 ] - [ -0.0069641200000000, -0.0045247900000000, 0.0011390400000000 ] - [ -0.0004365200000000, 0.0082935000000000, 0.0011390400000000 ] - [ -0.0170578000000000, -0.0040999200000000, 0.0070481700000000 ] - [ 0.0049782600000000, 0.0168224500000000, 0.0070481700000000 ] - [ 0.0120795400000000, -0.0127225200000000, 0.0070481700000000 ] - [ -0.0004923500000000, -0.0067386200000000, -0.0031904200000000 ] - [ -0.0055896400000000, 0.0037957000000000, -0.0031904200000000 ] - [ 0.0060819900000000, 0.0029429200000000, -0.0031904200000000 ] - [ -0.0012098400000000, -0.0021393300000000, -0.0043652500000000 ] - [ -0.0012477900000000, 0.0021174200000000, -0.0043652500000000 ] - [ 0.0024576300000000, 0.0000219100000000, -0.0043652500000000 ] - [ 0.0004297800000000, 0.0011914200000000, -0.0032024000000000 ] - [ 0.0008169100000000, -0.0009679100000000, -0.0032024000000000 ] - [ -0.0012466900000000, -0.0002235100000000, -0.0032024000000000 ] - [ -0.0012095900000000, -0.0027572800000000, -0.0047471700000000 ] - [ -0.0017830800000000, 0.0024261800000000, -0.0047471700000000 ] - [ 0.0029926700000000, 0.0003311000000000, -0.0047471700000000 ] - [ 0.0013164500000000, 0.0020008300000000, -0.0046436800000000 ] - [ 0.0010745400000000, -0.0021405000000000, -0.0046436800000000 ] - [ -0.0023910000000000, 0.0001396700000000, -0.0046436800000000 ] - [ 0.0023268800000000, 0.0000196700000000, -0.0032998800000000 ] - [ -0.0011464100000000, -0.0020249700000000, -0.0032998800000000 ] - [ -0.0011804700000000, 0.0020053000000000, -0.0032998800000000 ] - [ 0.0009805900000000, -0.0023888800000000, -0.0039702100000000 ] - [ -0.0025591300000000, 0.0003452200000000, -0.0039702100000000 ] - [ 0.0015785400000000, 0.0020436600000000, -0.0039702100000000 ] - [ 0.0015487200000000, 0.0001844100000000, -0.0044903700000000 ] - [ -0.0006146500000000, -0.0014334400000000, -0.0044903700000000 ] - [ -0.0009340700000000, 0.0012490200000000, -0.0044903700000000 ] - [ 0.0008985900000000, -0.0018090000000000, -0.0027773200000000 ] - [ -0.0020159400000000, 0.0001263000000000, -0.0027773200000000 ] - [ 0.0011173400000000, 0.0016827000000000, -0.0027773200000000 ] - [ -0.0010661400000000, -0.0020998600000000, -0.0045549300000000 ] - [ -0.0012854600000000, 0.0019732300000000, -0.0045549300000000 ] - [ 0.0023516000000000, 0.0001266300000000, -0.0045549300000000 ] - [ 0.0017154100000000, 0.0022953400000000, -0.0045908300000000 ] - [ 0.0011301100000000, -0.0026332600000000, -0.0045908300000000 ] - [ -0.0028455200000000, 0.0003379200000000, -0.0045908300000000 ] - [ -0.0010666000000000, -0.0027714300000000, -0.0045224300000000 ] - [ -0.0018668300000000, 0.0023094100000000, -0.0045224300000000 ] - [ 0.0029334200000000, 0.0004620100000000, -0.0045224300000000 ] - [ 0.0013251900000000, 0.0015522800000000, -0.0039897700000000 ] - [ 0.0006817200000000, -0.0019237900000000, -0.0039897700000000 ] - [ -0.0020069100000000, 0.0003715100000000, -0.0039897700000000 ] - [ 0.0026553100000000, -0.0000677900000000, -0.0031402900000000 ] - [ -0.0013863600000000, -0.0022656700000000, -0.0031402900000000 ] - [ -0.0012689400000000, 0.0023334600000000, -0.0031402900000000 ] - [ 0.0013264400000000, -0.0032629100000000, -0.0047303500000000 ] - [ -0.0034889800000000, 0.0004827300000000, -0.0047303500000000 ] - [ 0.0021625500000000, 0.0027801800000000, -0.0047303500000000 ] - [ 0.0025335700000000, 0.0003260100000000, -0.0039716400000000 ] - [ -0.0009844500000000, -0.0023571400000000, -0.0039716400000000 ] - [ -0.0015491200000000, 0.0020311300000000, -0.0039716400000000 ] - [ 0.0011663700000000, -0.0021092400000000, -0.0033743200000000 ] - [ -0.0024098400000000, 0.0000445100000000, -0.0033743200000000 ] - [ 0.0012434700000000, 0.0020647300000000, -0.0033743200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.2617712300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0041492300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0525176400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0086450900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0114175800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0119740600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0130132700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0086698200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0114183400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0179075500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0119644200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0117880900000000 ] - [ -0.0245420300000000, -0.0240004700000000, -0.0244132600000000 ] - [ -0.0085140000000000, 0.0332542500000000, -0.0244132600000000 ] - [ 0.0330560300000000, -0.0092537900000000, -0.0244132600000000 ] - [ 0.0400253400000000, 0.0070154300000000, 0.0089153700000000 ] - [ -0.0139371300000000, -0.0381706700000000, 0.0089153700000000 ] - [ -0.0260882100000000, 0.0311552400000000, 0.0089153700000000 ] - [ 0.0001122400000000, -0.0013354400000000, -0.0068716400000000 ] - [ -0.0012126500000000, 0.0005705200000000, -0.0068716400000000 ] - [ 0.0011004000000000, 0.0007649300000000, -0.0068716400000000 ] - [ 0.0014410100000000, -0.0008030200000000, -0.0077189300000000 ] - [ -0.0014159400000000, -0.0008464400000000, -0.0077189300000000 ] - [ -0.0000250700000000, 0.0016494600000000, -0.0077189300000000 ] - [ 0.0014805100000000, -0.0010761100000000, -0.0076210900000000 ] - [ -0.0016722000000000, -0.0007441100000000, -0.0076210900000000 ] - [ 0.0001916800000000, 0.0018202200000000, -0.0076210900000000 ] - [ 0.0023267100000000, -0.0019973200000000, -0.0073480200000000 ] - [ -0.0028930800000000, -0.0010163300000000, -0.0073480200000000 ] - [ 0.0005663700000000, 0.0030136400000000, -0.0073480200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011579000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0103188600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0145382300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027791400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028870100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0030177400000000 ] - [ -0.0066304300000000, -0.0276712300000000, -0.0324090800000000 ] - [ -0.0206487700000000, 0.0195777400000000, -0.0324090800000000 ] - [ 0.0272792100000000, 0.0080934900000000, -0.0324090800000000 ] - [ 0.0016792800000000, 0.0005453400000000, 0.0075529600000000 ] - [ -0.0003673600000000, -0.0017269700000000, 0.0075529600000000 ] - [ -0.0013119200000000, 0.0011816300000000, 0.0075529600000000 ] - [ -0.0124278000000000, -0.0121141000000000, -0.0199960400000000 ] - [ -0.0042772200000000, 0.0168198500000000, -0.0199960400000000 ] - [ 0.0167050200000000, -0.0047057400000000, -0.0199960400000000 ] - [ -0.0065080800000000, -0.0030076500000000, 0.0021129400000000 ] - [ 0.0006493400000000, 0.0071399900000000, 0.0021129400000000 ] - [ 0.0058587400000000, -0.0041323300000000, 0.0021129400000000 ] - [ 0.0215254000000000, 0.0025904900000000, -0.0339942100000000 ] - [ -0.0085192700000000, -0.0199367900000000, -0.0339942100000000 ] - [ -0.0130061300000000, 0.0173463000000000, -0.0339942100000000 ] - [ -0.0075977900000000, 0.0035689500000000, -0.0017393400000000 ] - [ 0.0068897000000000, 0.0047954100000000, -0.0017393400000000 ] - [ 0.0007080900000000, -0.0083643600000000, -0.0017393400000000 ] - [ 0.0171350900000000, 0.0043781500000000, -0.0076769600000000 ] - [ -0.0047759600000000, -0.0170285000000000, -0.0076769600000000 ] - [ -0.0123591400000000, 0.0126503500000000, -0.0076769600000000 ] - [ 0.0007006300000000, 0.0069403700000000, 0.0037849400000000 ] - [ 0.0056602200000000, -0.0040769500000000, 0.0037849400000000 ] - [ -0.0063608500000000, -0.0028634200000000, 0.0037849400000000 ] - [ 0.0012929200000000, 0.0026004100000000, 0.0043610000000000 ] - [ 0.0016055600000000, -0.0024199100000000, 0.0043610000000000 ] - [ -0.0028984800000000, -0.0001805000000000, 0.0043610000000000 ] - [ -0.0000593900000000, -0.0009010200000000, 0.0032376400000000 ] - [ -0.0007506100000000, 0.0005019400000000, 0.0032376400000000 ] - [ 0.0008100000000000, 0.0003990800000000, 0.0032376400000000 ] - [ 0.0011266200000000, 0.0022934200000000, 0.0047517500000000 ] - [ 0.0014228500000000, -0.0021223900000000, 0.0047517500000000 ] - [ -0.0025494700000000, -0.0001710300000000, 0.0047517500000000 ] - [ -0.0016963500000000, -0.0022968300000000, 0.0046094900000000 ] - [ -0.0011409400000000, 0.0026175000000000, 0.0046094900000000 ] - [ 0.0028372900000000, -0.0003206700000000, 0.0046094900000000 ] - [ -0.0024258900000000, -0.0003015700000000, 0.0039295400000000 ] - [ 0.0009517800000000, 0.0022516700000000, 0.0039295400000000 ] - [ 0.0014741100000000, -0.0019501000000000, 0.0039295400000000 ] - [ -0.0011629900000000, 0.0021523600000000, 0.0033557900000000 ] - [ 0.0024454900000000, -0.0000690000000000, 0.0033557900000000 ] - [ -0.0012825000000000, -0.0020833500000000, 0.0033557900000000 ] - [ -0.0014647500000000, 0.0000952200000000, 0.0038508800000000 ] - [ 0.0008148400000000, 0.0012209000000000, 0.0038508800000000 ] - [ 0.0006499100000000, -0.0013161200000000, 0.0038508800000000 ] - [ -0.0007175900000000, 0.0020447100000000, 0.0033924400000000 ] - [ 0.0021295700000000, -0.0004009000000000, 0.0033924400000000 ] - [ -0.0014119700000000, -0.0016438100000000, 0.0033924400000000 ] - [ 0.0011133500000000, 0.0025732700000000, 0.0045519700000000 ] - [ 0.0016718400000000, -0.0022508300000000, 0.0045519700000000 ] - [ -0.0027852000000000, -0.0003224500000000, 0.0045519700000000 ] - [ -0.0013246300000000, -0.0020125800000000, 0.0045853500000000 ] - [ -0.0010806300000000, 0.0021534500000000, 0.0045853500000000 ] - [ 0.0024052600000000, -0.0001408700000000, 0.0045853500000000 ] - [ 0.0009977000000000, 0.0022916600000000, 0.0045469700000000 ] - [ 0.0014857900000000, -0.0020098700000000, 0.0045469700000000 ] - [ -0.0024834900000000, -0.0002818000000000, 0.0045469700000000 ] - [ -0.0016789700000000, -0.0018459300000000, 0.0039705600000000 ] - [ -0.0007591400000000, 0.0023770000000000, 0.0039705600000000 ] - [ 0.0024381100000000, -0.0005310600000000, 0.0039705600000000 ] - [ -0.0027642800000000, -0.0002073000000000, 0.0037470200000000 ] - [ 0.0012026100000000, 0.0024975800000000, 0.0037470200000000 ] - [ 0.0015616700000000, -0.0022902800000000, 0.0037470200000000 ] - [ -0.0015229200000000, 0.0030414800000000, 0.0040979600000000 ] - [ 0.0033954600000000, -0.0002018500000000, 0.0040979600000000 ] - [ -0.0018725400000000, -0.0028396200000000, 0.0040979600000000 ] - [ -0.0024327400000000, -0.0000535800000000, 0.0033496100000000 ] - [ 0.0011699700000000, 0.0021336000000000, 0.0033496100000000 ] - [ 0.0012627700000000, -0.0020800200000000, 0.0033496100000000 ] - [ -0.0009775700000000, 0.0023245100000000, 0.0039909600000000 ] - [ 0.0025018700000000, -0.0003156600000000, 0.0039909600000000 ] - [ -0.0015243000000000, -0.0020088500000000, 0.0039909600000000 ]- atom: 13 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0067066300000000, 0.0280568700000000, 0.0244671100000000 ] - [ -0.0005016800000000, -0.0007436000000000, -0.0011560600000000 ] - [ 0.0619388500000000, 0.0080663000000000, -0.0401008400000000 ] - [ 0.0067113700000000, -0.0246267000000000, -0.0139468800000000 ] - [ -0.0000013900000000, -0.0000083500000000, -0.0014585100000000 ] - [ -0.0000030500000000, -0.0000035500000000, -0.0017000300000000 ] - [ -0.0000050100000000, 0.0000125300000000, -0.0016177500000000 ] - [ 0.0007485400000000, -0.0003397000000000, -0.0027215100000000 ] - [ 0.0006342400000000, -0.0001121800000000, 0.0000571300000000 ] - [ 0.0037410900000000, 0.0116961400000000, -0.0086430700000000 ] - [ -0.0003104900000000, -0.0004565400000000, -0.0022730000000000 ] - [ 0.0000021700000000, 0.0000113600000000, -0.0014747800000000 ] - [ -0.4432036700000000, 0.0066225700000000, -0.0111044900000000 ] - [ 0.0067301000000000, 0.0127376800000000, 0.0030064300000000 ] - [ 0.0127021300000000, -0.0092709400000000, 0.0045075800000000 ] - [ -0.0096429900000000, -0.0054225500000000, -0.0078571900000000 ] - [ -0.0016169000000000, 0.0091703200000000, -0.0074427000000000 ] - [ 0.0073602200000000, -0.0040130400000000, -0.0021370100000000 ] - [ 0.0004363400000000, -0.0005422900000000, -0.0009982900000000 ] - [ -0.0008106100000000, -0.0000380300000000, -0.0009686500000000 ] - [ 0.0003564000000000, 0.0006779700000000, -0.0009641400000000 ] - [ 0.0001802700000000, 0.0001046100000000, -0.0010139700000000 ] - [ 0.0000024300000000, -0.0002174700000000, -0.0010165900000000 ] - [ -0.0001874900000000, 0.0000911700000000, -0.0010136400000000 ] - [ 0.0002930400000000, -0.0001815300000000, -0.0009192900000000 ] - [ -0.0002928600000000, -0.0001121800000000, -0.0008939200000000 ] - [ -0.0000212600000000, 0.0003389800000000, -0.0009137800000000 ] - [ 0.0029107900000000, 0.0016678700000000, -0.0051166300000000 ] - [ -0.0017637800000000, -0.0021056500000000, -0.0012599500000000 ] - [ -0.0023419200000000, 0.0017599700000000, -0.0015116400000000 ] - [ 0.0061974000000000, 0.0006246600000000, 0.0078101900000000 ] - [ -0.0000258600000000, -0.0033938900000000, 0.0034210600000000 ] - [ -0.0000055400000000, 0.0001305700000000, 0.0002431700000000 ] - [ 0.0000014000000000, -0.0000011500000000, -0.0004232800000000 ] - [ -0.0000013000000000, -0.0000018400000000, -0.0004013200000000 ] - [ 0.0000320600000000, 0.0000849700000000, -0.0005336700000000 ] - [ 0.0729017000000000, 0.0278772500000000, 0.0746354300000000 ] - [ 0.0022772100000000, -0.0071000300000000, 0.0020238700000000 ] - [ -0.0065126300000000, -0.0012664000000000, 0.0007413500000000 ] - [ 0.0311553700000000, 0.0119894100000000, -0.0186800400000000 ] - [ -0.0001270300000000, -0.0050362500000000, -0.0022743600000000 ] - [ -0.0048954900000000, -0.0012958500000000, -0.0010832200000000 ] - [ 0.0015381600000000, 0.0082750100000000, 0.0119253800000000 ] - [ 0.0026297400000000, -0.0092346000000000, 0.0111344400000000 ] - [ -0.0117208300000000, -0.0005656700000000, 0.0084000700000000 ] - [ 0.0006431000000000, -0.0001223300000000, 0.0019984900000000 ] - [ -0.0004303100000000, -0.0003222500000000, 0.0025723100000000 ] - [ -0.0008121000000000, 0.0004259700000000, 0.0007198100000000 ] - [ 0.0073176600000000, -0.0008726000000000, -0.0039551200000000 ] - [ -0.0022237000000000, -0.0079647900000000, -0.0028681300000000 ] - [ -0.0045375900000000, 0.0031609200000000, -0.0032867500000000 ] - [ 0.0005496900000000, 0.0021244300000000, 0.0007877700000000 ] - [ 0.0016856900000000, -0.0010704900000000, 0.0007095500000000 ] - [ -0.0015753700000000, -0.0000292100000000, -0.0002533500000000 ] - [ 0.2187509500000000, 0.0179665300000000, -0.0160306500000000 ] - [ -0.0098632400000000, -0.0135030100000000, -0.0053525500000000 ] - [ -0.0141156400000000, 0.0113687600000000, -0.0063087400000000 ] - [ 0.0640332500000000, -0.0752931600000000, -0.0076201400000000 ] - [ -0.0067103200000000, 0.0006978600000000, -0.0027450000000000 ] - [ 0.0011500900000000, 0.0073872200000000, -0.0027007500000000 ] - [ 0.0001671700000000, 0.0005809700000000, 0.0006130300000000 ] - [ 0.0004231500000000, -0.0004314400000000, 0.0005911200000000 ] - [ -0.0005904900000000, -0.0001488100000000, 0.0006020500000000 ] - [ -0.0000525900000000, -0.0000796300000000, 0.0005613200000000 ] - [ 0.0000066500000000, 0.0001473900000000, 0.0005227200000000 ] - [ 0.0001278500000000, 0.0000357100000000, 0.0005278200000000 ] - [ 0.0001032000000000, 0.0000745500000000, 0.0006076800000000 ] - [ 0.0000143300000000, -0.0001265300000000, 0.0006039200000000 ] - [ -0.0001203300000000, 0.0000531700000000, 0.0006129000000000 ] - [ -0.0003909700000000, -0.0004383400000000, 0.0006033700000000 ] - [ -0.0001847600000000, 0.0005565700000000, 0.0006016100000000 ] - [ 0.0005701600000000, -0.0001218600000000, 0.0005953900000000 ] - [ -0.0003826600000000, -0.0001669600000000, 0.0008125600000000 ] - [ 0.0000473200000000, 0.0004248300000000, 0.0008135300000000 ] - [ 0.0003381800000000, -0.0002526100000000, 0.0008135900000000 ] - [ -0.0002351900000000, 0.0001713600000000, 0.0001790100000000 ] - [ 0.0002616800000000, 0.0001145700000000, 0.0001794100000000 ] - [ -0.0000229200000000, -0.0002738100000000, 0.0001754300000000 ] - [ -0.0003759100000000, 0.0001256000000000, 0.0000998100000000 ] - [ 0.0003141800000000, 0.0002449700000000, 0.0000963300000000 ] - [ 0.0000601000000000, -0.0003941200000000, 0.0001079500000000 ] - [ -0.0001865200000000, 0.0006350800000000, 0.0009867600000000 ] - [ 0.0006314400000000, -0.0001914800000000, 0.0010367000000000 ] - [ -0.0005634000000000, -0.0004242700000000, 0.0010146000000000 ] - [ 0.0000232300000000, 0.0003655000000000, 0.0003801400000000 ] - [ 0.0002351200000000, -0.0002481300000000, 0.0003718200000000 ] - [ -0.0003574500000000, -0.0001029100000000, 0.0003831900000000 ] - [ -0.0000342000000000, -0.0001621800000000, 0.0005819400000000 ] - [ -0.0001287800000000, 0.0001134700000000, 0.0005965800000000 ] - [ 0.0001638200000000, 0.0000488100000000, 0.0005877700000000 ] - [ 0.0001639300000000, 0.0002690600000000, 0.0015910200000000 ] - [ 0.0002491400000000, 0.0001342700000000, 0.0007816100000000 ] - [ 0.0003949200000000, 0.0000040300000000, 0.0006989800000000 ] - [ -0.0029534000000000, -0.0007691300000000, 0.0047777300000000 ] - [ -0.0008311300000000, 0.0044362000000000, 0.0022855600000000 ] - [ 0.0045386500000000, -0.0004465400000000, 0.0029361300000000 ] - [ -0.0024192900000000, -0.0006101400000000, 0.0005754000000000 ] - [ 0.0004619800000000, 0.0017663300000000, -0.0000143900000000 ] - [ 0.0008929700000000, -0.0009764500000000, -0.0003042200000000 ] - [ -0.0004284200000000, -0.0007266300000000, 0.0009148200000000 ] - [ 0.0009979400000000, -0.0009597500000000, 0.0018995900000000 ] - [ 0.0009597500000000, -0.0001494600000000, -0.0000388700000000 ] - [ -0.0004130300000000, 0.0001057600000000, 0.0002644700000000 ] - [ 0.0002904000000000, 0.0003382000000000, 0.0002474800000000 ] - [ 0.0001897200000000, -0.0003845600000000, 0.0002795500000000 ] - [ -0.0000648900000000, 0.0003607500000000, 0.0008056500000000 ] - [ 0.0003384400000000, -0.0001335100000000, 0.0008029800000000 ] - [ -0.0002870600000000, -0.0002479600000000, 0.0008167300000000 ]- atom: 13 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0067600600000000, -0.0280449600000000, -0.0241326700000000 ] - [ 0.0005036700000000, 0.0007451500000000, 0.0008762100000000 ] - [ -0.0621162800000000, -0.0081142900000000, 0.0398877800000000 ] - [ -0.0067453500000000, 0.0246186500000000, 0.0142162200000000 ] - [ 0.0000022200000000, 0.0000048100000000, 0.0017268300000000 ] - [ -0.0000006200000000, -0.0000006000000000, 0.0014220600000000 ] - [ 0.0000017100000000, -0.0000093000000000, 0.0013374600000000 ] - [ -0.0007579500000000, 0.0003419500000000, 0.0029822900000000 ] - [ -0.0006338900000000, 0.0001075300000000, 0.0001943600000000 ] - [ -0.0038325500000000, -0.0116972600000000, 0.0083625600000000 ] - [ 0.0003090300000000, 0.0004548400000000, 0.0019901000000000 ] - [ -0.0000067300000000, -0.0000073200000000, 0.0017430200000000 ] - [ 0.4595707700000000, -0.0034648600000000, 0.0053210100000000 ] - [ -0.0066299200000000, -0.0123474300000000, -0.0029737700000000 ] - [ -0.0123288100000000, 0.0090728100000000, -0.0044796700000000 ] - [ 0.0098802900000000, 0.0058232200000000, 0.0078756100000000 ] - [ 0.0018319200000000, -0.0096009300000000, 0.0074543400000000 ] - [ -0.0078251900000000, 0.0039971700000000, 0.0021410800000000 ] - [ -0.0003771300000000, 0.0001296300000000, 0.0009806000000000 ] - [ 0.0004130800000000, 0.0002071400000000, 0.0009567800000000 ] - [ -0.0000259900000000, -0.0003881400000000, 0.0009465400000000 ] - [ -0.0002429900000000, 0.0003059300000000, 0.0010222100000000 ] - [ 0.0003890100000000, 0.0000476900000000, 0.0010169400000000 ] - [ -0.0001521900000000, -0.0003778000000000, 0.0010223400000000 ] - [ -0.0005207900000000, -0.0002125800000000, 0.0009143400000000 ] - [ 0.0000714800000000, 0.0005229000000000, 0.0008930400000000 ] - [ 0.0004808800000000, -0.0003222700000000, 0.0009028300000000 ] - [ -0.0025379300000000, -0.0015039300000000, 0.0050935600000000 ] - [ 0.0016856100000000, 0.0016809500000000, 0.0012442400000000 ] - [ 0.0020053800000000, -0.0015092600000000, 0.0015054300000000 ] - [ -0.0062530400000000, -0.0006380700000000, -0.0078625400000000 ] - [ 0.0000151000000000, 0.0033847000000000, -0.0034066700000000 ] - [ 0.0000030100000000, -0.0001308900000000, -0.0002458000000000 ] - [ -0.0000040800000000, 0.0000010000000000, 0.0004210500000000 ] - [ -0.0000006700000000, 0.0000012300000000, 0.0003993800000000 ] - [ -0.0000350400000000, -0.0000848600000000, 0.0005336200000000 ] - [ -0.0727333100000000, -0.0264053400000000, -0.0724416500000000 ] - [ -0.0019177900000000, 0.0068319400000000, -0.0020817900000000 ] - [ 0.0060932800000000, 0.0010707400000000, -0.0008129800000000 ] - [ -0.0312750300000000, -0.0122829600000000, 0.0195033500000000 ] - [ 0.0002095800000000, 0.0046107700000000, 0.0022868200000000 ] - [ 0.0044693300000000, 0.0014127600000000, 0.0011233900000000 ] - [ -0.0015538100000000, -0.0087198800000000, -0.0119408400000000 ] - [ -0.0029750500000000, 0.0095167400000000, -0.0111671100000000 ] - [ 0.0120813800000000, 0.0007533000000000, -0.0083654600000000 ] - [ -0.0010282000000000, -0.0001472200000000, -0.0020062800000000 ] - [ 0.0003838000000000, 0.0007952800000000, -0.0025712600000000 ] - [ 0.0012393200000000, -0.0006163400000000, -0.0007154200000000 ] - [ -0.0074389800000000, 0.0005972100000000, 0.0045859400000000 ] - [ 0.0020530700000000, 0.0082286800000000, 0.0035168600000000 ] - [ 0.0048271300000000, -0.0031162000000000, 0.0039187000000000 ] - [ -0.0007407700000000, -0.0023448800000000, -0.0014170500000000 ] - [ -0.0017785500000000, 0.0013408200000000, -0.0013359600000000 ] - [ 0.0018607600000000, -0.0000128900000000, -0.0003678900000000 ] - [ -0.2342849500000000, -0.0194970300000000, 0.0184507200000000 ] - [ 0.0100492100000000, 0.0132434200000000, 0.0046869500000000 ] - [ 0.0138150500000000, -0.0113877600000000, 0.0056402000000000 ] - [ -0.0640016500000000, 0.0736421100000000, 0.0079667800000000 ] - [ 0.0067851100000000, -0.0009597600000000, 0.0033834400000000 ] - [ -0.0014771000000000, -0.0073768800000000, 0.0033549200000000 ] - [ -0.0000922700000000, -0.0001279200000000, -0.0006249900000000 ] - [ -0.0000716900000000, 0.0001391400000000, -0.0006099700000000 ] - [ 0.0001535100000000, -0.0000089600000000, -0.0006101600000000 ] - [ 0.0004213600000000, 0.0003653200000000, -0.0005209800000000 ] - [ 0.0000513800000000, -0.0006111400000000, -0.0004783800000000 ] - [ -0.0005684500000000, 0.0001431100000000, -0.0004887800000000 ] - [ -0.0001836400000000, -0.0005277600000000, -0.0005930700000000 ] - [ -0.0003687600000000, 0.0004240500000000, -0.0005943700000000 ] - [ 0.0005483400000000, 0.0001056800000000, -0.0005947100000000 ] - [ 0.0000157700000000, 0.0001462000000000, -0.0006330700000000 ] - [ 0.0001171000000000, -0.0000846100000000, -0.0006311400000000 ] - [ -0.0001326700000000, -0.0000598200000000, -0.0006310500000000 ] - [ 0.0002824300000000, -0.0001151700000000, -0.0001740400000000 ] - [ -0.0002396500000000, -0.0001842600000000, -0.0001720700000000 ] - [ -0.0000494500000000, 0.0003053300000000, -0.0001736900000000 ] - [ 0.0000435900000000, -0.0003989300000000, -0.0007957400000000 ] - [ -0.0003694800000000, 0.0001563200000000, -0.0007954900000000 ] - [ 0.0003262300000000, 0.0002454200000000, -0.0007968600000000 ] - [ 0.0004710000000000, 0.0001575100000000, -0.0007348200000000 ] - [ -0.0001298900000000, -0.0004937100000000, -0.0007362000000000 ] - [ -0.0003526300000000, 0.0003382400000000, -0.0007403900000000 ] - [ 0.0003689600000000, -0.0003974500000000, -0.0003656500000000 ] - [ -0.0005081800000000, -0.0000830600000000, -0.0004146400000000 ] - [ 0.0002540500000000, 0.0004499300000000, -0.0003908800000000 ] - [ 0.0000185400000000, 0.0001038400000000, -0.0003779600000000 ] - [ 0.0001424300000000, -0.0000230100000000, -0.0003790200000000 ] - [ -0.0000702500000000, -0.0000911900000000, -0.0003851300000000 ] - [ 0.0004125700000000, 0.0004343400000000, -0.0005796000000000 ] - [ 0.0001653100000000, -0.0005765100000000, -0.0005811100000000 ] - [ -0.0005874800000000, 0.0001432500000000, -0.0005770400000000 ] - [ -0.0002277100000000, -0.0007352600000000, -0.0015509200000000 ] - [ -0.0006266900000000, 0.0001508600000000, -0.0007385700000000 ] - [ 0.0000424800000000, 0.0001735000000000, -0.0006710900000000 ] - [ 0.0026140000000000, 0.0004956000000000, -0.0047847600000000 ] - [ 0.0007575800000000, -0.0040191400000000, -0.0023158600000000 ] - [ -0.0041234700000000, 0.0002936400000000, -0.0029457600000000 ] - [ 0.0023135000000000, 0.0003312100000000, 0.0000534000000000 ] - [ -0.0006411100000000, -0.0015187900000000, 0.0006444000000000 ] - [ -0.0006112500000000, 0.0010228800000000, 0.0009284200000000 ] - [ 0.0002493900000000, 0.0004858200000000, -0.0015601500000000 ] - [ -0.0011113400000000, 0.0012427100000000, -0.0025435700000000 ] - [ -0.0006557000000000, 0.0001114400000000, -0.0006081900000000 ] - [ 0.0005056500000000, 0.0001675700000000, -0.0008876800000000 ] - [ -0.0001153200000000, -0.0005800700000000, -0.0008772000000000 ] - [ -0.0004746000000000, 0.0003337200000000, -0.0009028200000000 ] - [ 0.0002495700000000, -0.0001431100000000, -0.0001771400000000 ] - [ -0.0002385700000000, -0.0001380300000000, -0.0001737300000000 ] - [ -0.0000122800000000, 0.0002820300000000, -0.0001848200000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0184868200000000, 0.0499568600000000, 0.0246023200000000 ] - [ 0.0002247000000000, -0.0004968600000000, 0.0067369200000000 ] - [ -0.0170258300000000, -0.0023112500000000, -0.0091133400000000 ] - [ -0.0065022600000000, 0.0158719200000000, -0.0087505000000000 ] - [ 0.0000116600000000, -0.0000174700000000, 0.0077576900000000 ] - [ 0.0000153600000000, -0.0000007700000000, 0.0074947700000000 ] - [ 0.0000152800000000, 0.0000183600000000, 0.0075952600000000 ] - [ -0.0004222600000000, -0.0000293800000000, 0.0074823600000000 ] - [ 0.0005379600000000, 0.0000489700000000, 0.0069942200000000 ] - [ -0.0339863500000000, -0.0408448500000000, 0.0242666400000000 ] - [ -0.0001835700000000, 0.0003754700000000, 0.0072154000000000 ] - [ -0.0000089600000000, -0.0000209900000000, 0.0078622100000000 ] - [ -0.0120944500000000, -0.0015806900000000, -0.4686396000000000 ] - [ -0.0029522100000000, -0.0032395900000000, -0.0279944100000000 ] - [ 0.0016830600000000, 0.0041921000000000, -0.0279903500000000 ] - [ -0.0077612700000000, 0.0015556500000000, 0.0043750200000000 ] - [ 0.0013504700000000, 0.0015186000000000, 0.0030352300000000 ] - [ 0.0057129400000000, -0.0051714900000000, 0.0030325900000000 ] - [ -0.0008880500000000, 0.0004063300000000, 0.0048113500000000 ] - [ 0.0007663100000000, 0.0005768400000000, 0.0049534900000000 ] - [ 0.0001055800000000, -0.0009235100000000, 0.0048462600000000 ] - [ -0.0010488300000000, 0.0007931200000000, 0.0049441800000000 ] - [ 0.0012134100000000, 0.0005047300000000, 0.0049419600000000 ] - [ -0.0001652700000000, -0.0013175500000000, 0.0049455200000000 ] - [ -0.0011029400000000, 0.0002913800000000, 0.0048181600000000 ] - [ 0.0007848100000000, 0.0007945000000000, 0.0048528600000000 ] - [ 0.0002918100000000, -0.0010723700000000, 0.0049523700000000 ] - [ -0.0049002700000000, 0.0062107700000000, 0.0043439800000000 ] - [ 0.0074123600000000, -0.0027672400000000, 0.0030230700000000 ] - [ -0.0010738900000000, -0.0018488900000000, 0.0030189500000000 ] - [ 0.0040880400000000, 0.0006628300000000, -0.0033663700000000 ] - [ 0.0014811500000000, -0.0039063600000000, -0.0033740000000000 ] - [ 0.0001170200000000, 0.0001487700000000, 0.0023186000000000 ] - [ -0.0000029100000000, 0.0000007500000000, 0.0018560700000000 ] - [ -0.0000018500000000, 0.0000022900000000, 0.0018560100000000 ] - [ -0.0000697400000000, -0.0001731800000000, 0.0023207900000000 ] - [ 0.0799323500000000, 0.0551716000000000, 0.1750459600000000 ] - [ 0.0060375900000000, -0.0138558500000000, 0.0142699000000000 ] - [ -0.0142438900000000, -0.0058696400000000, 0.0127783900000000 ] - [ -0.0060837900000000, -0.0895543400000000, 0.1673257300000000 ] - [ -0.0019639900000000, 0.0147977400000000, 0.0128013600000000 ] - [ 0.0145536500000000, 0.0018471300000000, 0.0142852800000000 ] - [ 0.0036260900000000, 0.0007314200000000, 0.0011185900000000 ] - [ 0.0027335900000000, -0.0000687100000000, 0.0006452700000000 ] - [ -0.0030266500000000, 0.0008570300000000, 0.0029438400000000 ] - [ 0.0015824600000000, 0.0012918600000000, -0.0027057800000000 ] - [ 0.0006638500000000, -0.0017949600000000, -0.0029256400000000 ] - [ -0.0017843700000000, 0.0005849100000000, -0.0022073400000000 ] - [ 0.0056767700000000, -0.0029044000000000, -0.0057733200000000 ] - [ -0.0028107500000000, -0.0061740500000000, -0.0031490900000000 ] - [ -0.0051562200000000, 0.0024635000000000, -0.0051867400000000 ] - [ 0.0015330500000000, -0.0019810200000000, -0.0016183700000000 ] - [ -0.0019534400000000, 0.0004021100000000, -0.0021584200000000 ] - [ -0.0001038100000000, 0.0019974200000000, -0.0020557300000000 ] - [ -0.0341615400000000, -0.0030097400000000, 0.0389955900000000 ] - [ 0.0033186300000000, 0.0054463000000000, 0.0081419500000000 ] - [ 0.0040517200000000, -0.0055136700000000, 0.0080172700000000 ] - [ -0.0145213900000000, 0.0319694400000000, 0.0400973400000000 ] - [ 0.0069070400000000, -0.0010332900000000, 0.0086398900000000 ] - [ -0.0033619100000000, -0.0055712500000000, 0.0087665100000000 ] - [ -0.0006779000000000, -0.0013014300000000, -0.0029359900000000 ] - [ -0.0007943900000000, 0.0012524200000000, -0.0029663800000000 ] - [ 0.0014662600000000, 0.0000652400000000, -0.0029372200000000 ] - [ 0.0010552200000000, 0.0014573800000000, -0.0027980500000000 ] - [ 0.0006923000000000, -0.0015659800000000, -0.0028694300000000 ] - [ -0.0017801600000000, 0.0002138600000000, -0.0028305900000000 ] - [ -0.0007568400000000, -0.0017814500000000, -0.0029697800000000 ] - [ -0.0011641800000000, 0.0015465600000000, -0.0029722400000000 ] - [ 0.0019201100000000, 0.0002330800000000, -0.0029701300000000 ] - [ 0.0007944800000000, 0.0012473900000000, -0.0029887100000000 ] - [ 0.0006832400000000, -0.0013081500000000, -0.0029884200000000 ] - [ -0.0014752500000000, 0.0000644100000000, -0.0029906500000000 ] - [ 0.0015414600000000, -0.0000210300000000, -0.0020430300000000 ] - [ -0.0007873900000000, -0.0013147000000000, -0.0020418100000000 ] - [ -0.0007525000000000, 0.0013451000000000, -0.0020424500000000 ] - [ 0.0005953100000000, -0.0015504600000000, -0.0026629300000000 ] - [ -0.0016438300000000, 0.0002552600000000, -0.0026608500000000 ] - [ 0.0010490700000000, 0.0013018300000000, -0.0026638300000000 ] - [ 0.0015568700000000, 0.0002438400000000, -0.0026976300000000 ] - [ -0.0005807200000000, -0.0015094800000000, -0.0027324700000000 ] - [ -0.0009996700000000, 0.0012225700000000, -0.0027103800000000 ] - [ 0.0008056100000000, -0.0013008200000000, -0.0019983600000000 ] - [ -0.0014787900000000, -0.0000108900000000, -0.0020146900000000 ] - [ 0.0007629200000000, 0.0013076200000000, -0.0019965600000000 ] - [ -0.0006781900000000, -0.0011676700000000, -0.0028144200000000 ] - [ -0.0006900900000000, 0.0011414000000000, -0.0028382600000000 ] - [ 0.0012618500000000, -0.0000056100000000, -0.0028855600000000 ] - [ 0.0011623300000000, 0.0015270100000000, -0.0029310100000000 ] - [ 0.0007460400000000, -0.0017751600000000, -0.0029410600000000 ] - [ -0.0019202100000000, 0.0002379800000000, -0.0029620100000000 ] - [ -0.0003843900000000, -0.0024873300000000, -0.0026870000000000 ] - [ -0.0017849600000000, 0.0015436100000000, -0.0021941800000000 ] - [ 0.0023372900000000, 0.0005193200000000, -0.0029138300000000 ] - [ 0.0008013000000000, -0.0037661000000000, 0.0011055200000000 ] - [ -0.0023175700000000, 0.0026423200000000, 0.0029288200000000 ] - [ 0.0018541500000000, -0.0024673000000000, 0.0006400200000000 ] - [ 0.0023736200000000, -0.0006135300000000, -0.0010042200000000 ] - [ -0.0019583200000000, -0.0006720000000000, -0.0014326600000000 ] - [ -0.0010327300000000, 0.0015527200000000, -0.0015413300000000 ] - [ 0.0051513500000000, -0.0037303200000000, -0.0063957100000000 ] - [ -0.0048386200000000, 0.0034983900000000, -0.0058324200000000 ] - [ 0.0042817300000000, 0.0055373000000000, -0.0038115100000000 ] - [ 0.0016366100000000, 0.0002293500000000, -0.0026120200000000 ] - [ -0.0005674900000000, -0.0015493800000000, -0.0026132900000000 ] - [ -0.0010187500000000, 0.0012439800000000, -0.0026288000000000 ] - [ 0.0007579500000000, -0.0012446500000000, -0.0020754100000000 ] - [ -0.0014716600000000, -0.0000196200000000, -0.0020901800000000 ] - [ 0.0007146100000000, 0.0012957400000000, -0.0021050400000000 ]- atom: 31 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0007766000000000, 0.0010730800000000, 0.0001375400000000 ] - [ 0.0000282400000000, 0.0000037200000000, -0.0001339800000000 ] - [ -0.0057498600000000, -0.0000578900000000, -0.0001513900000000 ] - [ 0.0046718500000000, 0.0004531000000000, 0.0001352300000000 ] - [ 0.0000016400000000, -0.0000013600000000, 0.0001322300000000 ] - [ -0.0000509700000000, 0.0000271000000000, -0.0001295400000000 ] - [ 0.0000016700000000, 0.0000013600000000, -0.0001304400000000 ] - [ -0.0000508600000000, 0.0000289600000000, 0.0001307300000000 ] - [ -0.0057422800000000, -0.0000564800000000, 0.0001506700000000 ] - [ 0.0046699500000000, 0.0004948700000000, -0.0001387100000000 ] - [ 0.0007810000000000, 0.0010667900000000, -0.0001367500000000 ] - [ 0.0000276600000000, 0.0000038500000000, 0.0001319700000000 ] - [ 0.0060363900000000, 0.0001429400000000, 0.0041484400000000 ] - [ 0.0000352500000000, 0.0032000800000000, -0.0014664200000000 ] - [ 0.0008986500000000, -0.0039437000000000, -0.0026139000000000 ] - [ 0.0001072900000000, 0.0002571800000000, 0.0001155300000000 ] - [ 0.0001415000000000, -0.0003541600000000, 0.0000657300000000 ] - [ -0.0000283100000000, -0.0000211000000000, -0.0001837200000000 ] - [ 0.0000294600000000, -0.0002097900000000, -0.0000077000000000 ] - [ -0.0001945700000000, 0.0000841500000000, -0.0000010100000000 ] - [ 0.0001616400000000, 0.0001447500000000, -0.0000081300000000 ] - [ -0.0000329600000000, 0.0002006700000000, 0.0000039800000000 ] - [ 0.0001985500000000, -0.0000813000000000, 0.0000057300000000 ] - [ -0.0001670500000000, -0.0001427000000000, 0.0000060800000000 ] - [ -0.0001150400000000, -0.0001298600000000, 0.0001175700000000 ] - [ -0.0000739200000000, 0.0000502300000000, 0.0000739200000000 ] - [ 0.0004303800000000, -0.0000030600000000, -0.0001880800000000 ] - [ 0.0064153100000000, 0.0002902900000000, 0.0040631400000000 ] - [ -0.0000756000000000, 0.0027501800000000, -0.0014857000000000 ] - [ 0.0005276600000000, -0.0036833000000000, -0.0026472900000000 ] - [ -0.0087091400000000, 0.0000000300000000, -0.0000011700000000 ] - [ 0.0001209400000000, -0.0001299400000000, 0.0000013800000000 ] - [ 0.0000044700000000, 0.0000000100000000, -0.0000001200000000 ] - [ -0.0000002100000000, 0.0000006400000000, 0.0000001300000000 ] - [ 0.0000052000000000, -0.0000003800000000, -0.0000001100000000 ] - [ 0.0001202800000000, -0.0001283700000000, -0.0000014900000000 ] - [ -0.0010351400000000, -0.0006137700000000, -0.0012090200000000 ] - [ 0.0001667700000000, -0.0007612000000000, 0.0003462400000000 ] - [ -0.0009732000000000, 0.0000904800000000, 0.0008081200000000 ] - [ -0.0033366900000000, -0.0016681500000000, 0.0000029200000000 ] - [ 0.0002360200000000, -0.0012263800000000, -0.0001186800000000 ] - [ -0.0025819500000000, 0.0018780400000000, 0.0001186100000000 ] - [ 0.0002729000000000, -0.0002599000000000, -0.0000636300000000 ] - [ 0.0000472600000000, 0.0002435700000000, -0.0000591100000000 ] - [ 0.0003580700000000, 0.0000881600000000, 0.0001359200000000 ] - [ -0.0001920200000000, -0.0001364200000000, 0.0000027100000000 ] - [ -0.0000070900000000, 0.0002179400000000, -0.0000710400000000 ] - [ 0.0002333100000000, -0.0000889400000000, 0.0000611700000000 ] - [ -0.0000755000000000, -0.0002060200000000, 0.0002904700000000 ] - [ -0.0001305700000000, 0.0001393900000000, 0.0003447100000000 ] - [ 0.0000352900000000, -0.0000202200000000, 0.0002985400000000 ] - [ -0.0000879800000000, -0.0001331500000000, -0.0003096600000000 ] - [ -0.0000614100000000, 0.0001553400000000, -0.0003251300000000 ] - [ 0.0001144500000000, -0.0000229500000000, -0.0003031000000000 ] - [ 0.0030036100000000, 0.0003994400000000, -0.0006256800000000 ] - [ 0.0016861900000000, 0.0003810900000000, -0.0001453400000000 ] - [ 0.0018744100000000, -0.0007525200000000, -0.0000825900000000 ] - [ -0.0016124900000000, 0.0012506800000000, 0.0004882300000000 ] - [ -0.0006725500000000, -0.0007570400000000, 0.0004270900000000 ] - [ 0.0001515500000000, 0.0011380500000000, 0.0000251700000000 ] - [ 0.0000395800000000, 0.0002270000000000, -0.0000055300000000 ] - [ 0.0001755200000000, -0.0001524900000000, 0.0000005700000000 ] - [ -0.0002182500000000, -0.0000791600000000, -0.0000049800000000 ] - [ 0.0001863100000000, 0.0001461200000000, 0.0000178300000000 ] - [ 0.0000318600000000, -0.0002353200000000, 0.0000122000000000 ] - [ -0.0002212300000000, 0.0000881500000000, 0.0000173700000000 ] - [ -0.0000398300000000, -0.0002268600000000, 0.0000058000000000 ] - [ -0.0001773400000000, 0.0001500800000000, 0.0000037100000000 ] - [ 0.0002152200000000, 0.0000792600000000, 0.0000080800000000 ] - [ -0.0001869700000000, -0.0001440300000000, -0.0000158900000000 ] - [ -0.0000362200000000, 0.0002357900000000, -0.0000164000000000 ] - [ 0.0002182000000000, -0.0000925500000000, -0.0000189300000000 ] - [ -0.0000490500000000, -0.0001401600000000, 0.0003176300000000 ] - [ -0.0000949100000000, 0.0001219700000000, 0.0003181600000000 ] - [ 0.0001480300000000, 0.0000233100000000, 0.0003175300000000 ] - [ -0.0000901600000000, -0.0001164600000000, -0.0003067100000000 ] - [ -0.0000559400000000, 0.0001340600000000, -0.0003101300000000 ] - [ 0.0001596800000000, -0.0000127300000000, -0.0003095200000000 ] - [ 0.0000504500000000, 0.0001420100000000, -0.0003171000000000 ] - [ 0.0000946000000000, -0.0001205100000000, -0.0003193300000000 ] - [ -0.0001445000000000, -0.0000277700000000, -0.0003171000000000 ] - [ 0.0000951600000000, 0.0001190900000000, 0.0003091200000000 ] - [ 0.0000549000000000, -0.0001374800000000, 0.0003057900000000 ] - [ -0.0001491200000000, 0.0000120100000000, 0.0003107700000000 ] - [ 0.0003163500000000, 0.0002069700000000, -0.0000678300000000 ] - [ 0.0004247900000000, -0.0000312500000000, -0.0000609900000000 ] - [ -0.0000657700000000, -0.0001066700000000, 0.0001286900000000 ] - [ 0.0001912100000000, 0.0001395200000000, 0.0000005800000000 ] - [ 0.0000421700000000, -0.0002520300000000, -0.0000743500000000 ] - [ -0.0001928600000000, 0.0001022300000000, 0.0000654300000000 ] - [ -0.0011053200000000, -0.0010811900000000, -0.0011688500000000 ] - [ -0.0002088900000000, -0.0004618100000000, 0.0003793600000000 ] - [ -0.0005249200000000, 0.0002664700000000, 0.0008399000000000 ] - [ -0.0036741700000000, -0.0019504800000000, 0.0000057500000000 ] - [ 0.0001569300000000, -0.0007518100000000, -0.0001258400000000 ] - [ -0.0021406800000000, 0.0017375800000000, 0.0001261400000000 ] - [ 0.0028102800000000, 0.0001089200000000, -0.0001076900000000 ] - [ 0.0015125300000000, 0.0006443100000000, 0.0004638700000000 ] - [ 0.0021775100000000, -0.0007364300000000, 0.0005003000000000 ] - [ -0.0018048900000000, 0.0010204100000000, -0.0001339700000000 ] - [ -0.0007638500000000, -0.0004826900000000, -0.0002006600000000 ] - [ 0.0004563100000000, 0.0010850300000000, -0.0006056500000000 ] - [ 0.0000244600000000, 0.0000672800000000, -0.0003303000000000 ] - [ 0.0000484400000000, -0.0000979900000000, -0.0002808000000000 ] - [ -0.0002493100000000, -0.0000670600000000, -0.0003234800000000 ] - [ 0.0000977400000000, 0.0000880300000000, 0.0003135200000000 ] - [ 0.0000360100000000, -0.0001144300000000, 0.0002958500000000 ] - [ -0.0001841100000000, 0.0000076500000000, 0.0003267800000000 ]- atom: 31 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0012924500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026459200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0145971200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0101982400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030177800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028903600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027566500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0031480900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0146703400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0104436300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010310400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029142100000000 ] - [ 0.0076486200000000, 0.0005114100000000, -0.0033764800000000 ] - [ -0.0033814100000000, -0.0068796000000000, -0.0033764800000000 ] - [ -0.0042672000000000, 0.0063681900000000, -0.0033764800000000 ] - [ 0.0003592100000000, 0.0009543600000000, 0.0023193400000000 ] - [ 0.0006469000000000, -0.0007882600000000, 0.0023193400000000 ] - [ -0.0010061000000000, -0.0001661000000000, 0.0023193400000000 ] - [ -0.0003655800000000, 0.0000480800000000, 0.0018512500000000 ] - [ 0.0002244200000000, 0.0002925600000000, 0.0018512500000000 ] - [ 0.0001411500000000, -0.0003406400000000, 0.0018512500000000 ] - [ -0.0004330500000000, 0.0004660100000000, 0.0018605500000000 ] - [ 0.0006201000000000, 0.0001420300000000, 0.0018605500000000 ] - [ -0.0001870500000000, -0.0006080400000000, 0.0018605500000000 ] - [ 0.0001298200000000, 0.0005594100000000, 0.0023165100000000 ] - [ 0.0004195600000000, -0.0003921300000000, 0.0023165100000000 ] - [ -0.0005493800000000, -0.0001672800000000, 0.0023165100000000 ] - [ 0.0080263300000000, 0.0006569600000000, -0.0033656100000000 ] - [ -0.0034442200000000, -0.0072794800000000, -0.0033656100000000 ] - [ -0.0045821100000000, 0.0066225200000000, -0.0033656100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0424121300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000146500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006647800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007134000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006648300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000160300000000 ] - [ -0.0011267500000000, -0.0000911100000000, 0.0001001900000000 ] - [ 0.0004844700000000, 0.0010213500000000, 0.0001001900000000 ] - [ 0.0006422800000000, -0.0009302400000000, 0.0001001900000000 ] - [ -0.0020166800000000, -0.0018379100000000, 0.0038189700000000 ] - [ -0.0005833300000000, 0.0026654500000000, 0.0038189700000000 ] - [ 0.0026000100000000, -0.0008275400000000, 0.0038189700000000 ] - [ -0.0006813600000000, -0.0016385800000000, -0.0020109100000000 ] - [ -0.0010783700000000, 0.0014093600000000, -0.0020109100000000 ] - [ 0.0017597300000000, 0.0002292100000000, -0.0020109100000000 ] - [ 0.0000992100000000, 0.0003382800000000, -0.0012303400000000 ] - [ 0.0002433600000000, -0.0002550600000000, -0.0012303400000000 ] - [ -0.0003425600000000, -0.0000832300000000, -0.0012303400000000 ] - [ 0.0000353600000000, -0.0002207700000000, -0.0003012200000000 ] - [ -0.0002088700000000, 0.0000797700000000, -0.0003012200000000 ] - [ 0.0001735200000000, 0.0001410100000000, -0.0003012200000000 ] - [ 0.0001377000000000, -0.0008404200000000, -0.0011839600000000 ] - [ -0.0007966800000000, 0.0003009600000000, -0.0011839600000000 ] - [ 0.0006589800000000, 0.0005394600000000, -0.0011839600000000 ] - [ -0.0013597800000000, 0.0000325400000000, 0.0032674100000000 ] - [ 0.0007080800000000, 0.0011613300000000, 0.0032674100000000 ] - [ 0.0006517100000000, -0.0011938800000000, 0.0032674100000000 ] - [ -0.0018200700000000, 0.0023031300000000, 0.0028748200000000 ] - [ 0.0029046000000000, 0.0004246600000000, 0.0028748200000000 ] - [ -0.0010845300000000, -0.0027277900000000, 0.0028748200000000 ] - [ -0.0002267800000000, -0.0003535900000000, -0.0011251000000000 ] - [ -0.0001928300000000, 0.0003731900000000, -0.0011251000000000 ] - [ 0.0004196100000000, -0.0000196000000000, -0.0011251000000000 ] - [ 0.0005600300000000, 0.0006617600000000, -0.0010870500000000 ] - [ 0.0002930900000000, -0.0008158800000000, -0.0010870500000000 ] - [ -0.0008531200000000, 0.0001541200000000, -0.0010870500000000 ] - [ -0.0003075200000000, -0.0008169500000000, -0.0011114200000000 ] - [ -0.0005537400000000, 0.0006748000000000, -0.0011114200000000 ] - [ 0.0008612600000000, 0.0001421500000000, -0.0011114200000000 ] - [ 0.0001789400000000, 0.0003639600000000, -0.0011191800000000 ] - [ 0.0002257300000000, -0.0003369400000000, -0.0011191800000000 ] - [ -0.0004046600000000, -0.0000270200000000, -0.0011191800000000 ] - [ 0.0005553400000000, -0.0001000400000000, -0.0005739100000000 ] - [ -0.0003643000000000, -0.0004309200000000, -0.0005739100000000 ] - [ -0.0001910400000000, 0.0005309600000000, -0.0005739100000000 ] - [ 0.0001815900000000, -0.0006947400000000, -0.0012195600000000 ] - [ -0.0006924600000000, 0.0001901100000000, -0.0012195600000000 ] - [ 0.0005108700000000, 0.0005046300000000, -0.0012195600000000 ] - [ 0.0006617100000000, 0.0001837400000000, -0.0012033500000000 ] - [ -0.0001717300000000, -0.0006649300000000, -0.0012033500000000 ] - [ -0.0004899800000000, 0.0004811900000000, -0.0012033500000000 ] - [ 0.0003634300000000, -0.0004531500000000, -0.0006103600000000 ] - [ -0.0005741600000000, -0.0000881600000000, -0.0006103600000000 ] - [ 0.0002107300000000, 0.0005413200000000, -0.0006103600000000 ] - [ -0.0006289200000000, -0.0011567000000000, -0.0020061200000000 ] - [ -0.0006872700000000, 0.0011230100000000, -0.0020061200000000 ] - [ 0.0013161900000000, 0.0000336900000000, -0.0020061200000000 ] - [ 0.0004885500000000, 0.0006202500000000, -0.0012301700000000 ] - [ 0.0002928800000000, -0.0007332200000000, -0.0012301700000000 ] - [ -0.0007814300000000, 0.0001129700000000, -0.0012301700000000 ] - [ -0.0011942500000000, -0.0005725500000000, 0.0001290900000000 ] - [ 0.0001012800000000, 0.0013205300000000, 0.0001290900000000 ] - [ 0.0010929700000000, -0.0007479800000000, 0.0001290900000000 ] - [ -0.0023796600000000, -0.0021406500000000, 0.0037985500000000 ] - [ -0.0006640300000000, 0.0031311700000000, 0.0037985500000000 ] - [ 0.0030436900000000, -0.0009905200000000, 0.0037985500000000 ] - [ -0.0016001600000000, -0.0002612200000000, 0.0036712700000000 ] - [ 0.0005738500000000, 0.0015163900000000, 0.0036712700000000 ] - [ 0.0010263000000000, -0.0012551700000000, 0.0036712700000000 ] - [ -0.0020077600000000, 0.0020667800000000, 0.0022380600000000 ] - [ 0.0027937600000000, 0.0007053800000000, 0.0022380600000000 ] - [ -0.0007860000000000, -0.0027721600000000, 0.0022380600000000 ] - [ 0.0001407100000000, 0.0000532100000000, -0.0009194100000000 ] - [ -0.0000242700000000, -0.0001484600000000, -0.0009194100000000 ] - [ -0.0001164400000000, 0.0000952500000000, -0.0009194100000000 ] - [ 0.0003242100000000, -0.0006160600000000, -0.0005664000000000 ] - [ -0.0006956300000000, 0.0000272500000000, -0.0005664000000000 ] - [ 0.0003714200000000, 0.0005888100000000, -0.0005664000000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0142586300000000, 0.0067819300000000, 0.0066186300000000 ] - [ -0.0000325500000000, 0.0008372800000000, -0.0009216100000000 ] - [ -0.0160614100000000, -0.0017518000000000, 0.0122272600000000 ] - [ 0.0001774800000000, -0.0022984800000000, 0.0008067700000000 ] - [ -0.0000092100000000, -0.0000083900000000, -0.0009540300000000 ] - [ -0.0000034600000000, -0.0000002900000000, -0.0012380600000000 ] - [ 0.0000278900000000, 0.0000010100000000, -0.0013045800000000 ] - [ -0.0008644400000000, -0.0003685900000000, -0.0005872700000000 ] - [ -0.0001089100000000, -0.0000471800000000, -0.0011178800000000 ] - [ 0.0052730000000000, 0.0031926000000000, -0.0005554400000000 ] - [ 0.0000049800000000, 0.0000223800000000, -0.0011725000000000 ] - [ 0.0000000600000000, 0.0000036900000000, -0.0009714200000000 ] - [ 0.0726171800000000, 0.0356054200000000, 0.0761620600000000 ] - [ -0.0001263900000000, -0.0021280300000000, 0.0019962400000000 ] - [ -0.0083284600000000, 0.0007061100000000, 0.0089511900000000 ] - [ 0.0016278400000000, 0.0020521300000000, 0.0036262500000000 ] - [ -0.0006796500000000, -0.0059455600000000, 0.0022692800000000 ] - [ -0.0051016900000000, 0.0049314600000000, -0.0012725200000000 ] - [ 0.0000358200000000, -0.0002885100000000, -0.0007076500000000 ] - [ -0.0002197800000000, 0.0000213900000000, -0.0006608900000000 ] - [ 0.0002145900000000, 0.0002588800000000, -0.0006771100000000 ] - [ 0.0001115700000000, 0.0001123600000000, -0.0007125400000000 ] - [ 0.0000462600000000, -0.0001593800000000, -0.0007155000000000 ] - [ -0.0001592700000000, 0.0000266400000000, -0.0007084600000000 ] - [ 0.0000159000000000, -0.0002874200000000, -0.0007182000000000 ] - [ -0.0002563300000000, 0.0001425500000000, -0.0007160500000000 ] - [ 0.0002591200000000, 0.0001658300000000, -0.0007343700000000 ] - [ 0.0003905100000000, -0.0002816100000000, -0.0003557600000000 ] - [ -0.0004469700000000, 0.0002030700000000, -0.0006952500000000 ] - [ -0.0000263600000000, -0.0000292200000000, -0.0004168300000000 ] - [ -0.0010673000000000, 0.0000042000000000, -0.0011541100000000 ] - [ 0.0001958800000000, 0.0003286200000000, 0.0006235100000000 ] - [ 0.0002944700000000, -0.0000738800000000, -0.0006536700000000 ] - [ -0.0000028400000000, 0.0000002800000000, -0.0002588500000000 ] - [ 0.0000004400000000, -0.0000001100000000, -0.0002669500000000 ] - [ 0.0000167900000000, 0.0000110100000000, -0.0002673300000000 ] - [ -0.0961881200000000, -0.0654491100000000, -0.1108226600000000 ] - [ -0.0039136300000000, 0.0008301600000000, -0.0034760500000000 ] - [ 0.0113121900000000, 0.0079590400000000, -0.0041766200000000 ] - [ -0.0063106100000000, -0.0034067600000000, 0.0076172600000000 ] - [ -0.0000615500000000, -0.0006010300000000, -0.0009185400000000 ] - [ -0.0014347400000000, 0.0002653100000000, -0.0033097700000000 ] - [ 0.0003886300000000, -0.0021137300000000, -0.0032359800000000 ] - [ -0.0004243200000000, 0.0034078500000000, -0.0032877600000000 ] - [ 0.0049429700000000, -0.0003176900000000, -0.0025713400000000 ] - [ -0.0002702600000000, 0.0000257400000000, -0.0006309700000000 ] - [ -0.0000115800000000, 0.0014611000000000, 0.0001545000000000 ] - [ 0.0016078400000000, -0.0006603700000000, 0.0008039500000000 ] - [ -0.0046402300000000, -0.0021468100000000, -0.0006508300000000 ] - [ 0.0032665200000000, 0.0083058400000000, 0.0046383500000000 ] - [ 0.0045073500000000, -0.0016010200000000, 0.0074278800000000 ] - [ -0.0001342500000000, -0.0008811900000000, -0.0008557900000000 ] - [ 0.0006644000000000, 0.0009752400000000, -0.0004011100000000 ] - [ 0.0002057600000000, -0.0012905000000000, 0.0001639700000000 ] - [ 0.0243666800000000, 0.0096523700000000, 0.0059230400000000 ] - [ 0.0021033300000000, 0.0020160700000000, -0.0004688600000000 ] - [ 0.0040851800000000, -0.0027486200000000, -0.0005060200000000 ] - [ -0.0070932200000000, 0.0029957100000000, 0.0009087100000000 ] - [ -0.0001212200000000, 0.0001410400000000, -0.0004052400000000 ] - [ 0.0019880600000000, 0.0014701400000000, -0.0018850200000000 ] - [ 0.0001577300000000, 0.0004533800000000, 0.0004210500000000 ] - [ 0.0003098900000000, -0.0003568100000000, 0.0004218900000000 ] - [ -0.0004484400000000, -0.0000926600000000, 0.0003879700000000 ] - [ 0.0001609600000000, -0.0000219700000000, 0.0003918200000000 ] - [ -0.0000865200000000, -0.0001318400000000, 0.0003818300000000 ] - [ -0.0000363800000000, 0.0000289000000000, 0.0003891600000000 ] - [ 0.0000627800000000, 0.0000035100000000, 0.0004389100000000 ] - [ -0.0000297200000000, -0.0000654500000000, 0.0004528600000000 ] - [ -0.0000375600000000, 0.0000553600000000, 0.0004420000000000 ] - [ -0.0003292300000000, -0.0003470200000000, 0.0004157500000000 ] - [ -0.0001301700000000, 0.0004529800000000, 0.0004034100000000 ] - [ 0.0004648800000000, -0.0001126100000000, 0.0004133200000000 ] - [ -0.0002670100000000, -0.0001559300000000, 0.0006543300000000 ] - [ 0.0000089600000000, 0.0003325000000000, 0.0006598400000000 ] - [ 0.0002706300000000, -0.0001584300000000, 0.0006552600000000 ] - [ -0.0001959300000000, 0.0001019800000000, 0.0000365300000000 ] - [ 0.0001667700000000, 0.0001181600000000, 0.0000322600000000 ] - [ 0.0000196200000000, -0.0002081900000000, 0.0000329700000000 ] - [ -0.0001374200000000, 0.0001339100000000, 0.0000790200000000 ] - [ 0.0001519100000000, 0.0000370400000000, 0.0000465600000000 ] - [ -0.0000654200000000, -0.0001639400000000, 0.0000466500000000 ] - [ 0.0000771400000000, 0.0003181400000000, 0.0006018700000000 ] - [ 0.0002801000000000, -0.0001135000000000, 0.0005709500000000 ] - [ -0.0002203300000000, -0.0001413600000000, 0.0006050300000000 ] - [ 0.0001421400000000, 0.0004792500000000, 0.0004494100000000 ] - [ 0.0003484300000000, -0.0003546100000000, 0.0004492300000000 ] - [ -0.0004697800000000, -0.0001184400000000, 0.0004471000000000 ] - [ 0.0000535800000000, -0.0000609100000000, 0.0004282200000000 ] - [ -0.0000784900000000, -0.0000172100000000, 0.0004275000000000 ] - [ 0.0000292900000000, 0.0000761400000000, 0.0004369700000000 ] - [ 0.0000616300000000, -0.0000143500000000, 0.0003422200000000 ] - [ -0.0000301800000000, -0.0001006500000000, 0.0004056600000000 ] - [ -0.0000641400000000, 0.0000772300000000, 0.0004124400000000 ] - [ -0.0002692400000000, 0.0000003700000000, -0.0000292200000000 ] - [ -0.0000296700000000, 0.0002099500000000, 0.0002113700000000 ] - [ 0.0000728700000000, 0.0002459200000000, 0.0000292900000000 ] - [ -0.0000857700000000, -0.0001020900000000, 0.0006228300000000 ] - [ 0.0000637300000000, 0.0002178100000000, 0.0007913800000000 ] - [ 0.0002047500000000, -0.0000133500000000, 0.0007202700000000 ] - [ -0.0007237400000000, 0.0000441900000000, 0.0000921000000000 ] - [ 0.0000096500000000, -0.0002272100000000, 0.0000645900000000 ] - [ -0.0002699100000000, -0.0003218600000000, -0.0001021600000000 ] - [ -0.0001683100000000, 0.0001208600000000, 0.0000198500000000 ] - [ 0.0001865500000000, 0.0000749000000000, 0.0000173600000000 ] - [ -0.0000275000000000, -0.0002008700000000, 0.0000186900000000 ] - [ -0.0000039300000000, 0.0003176600000000, 0.0006516000000000 ] - [ 0.0002758600000000, -0.0001549300000000, 0.0006514300000000 ] - [ -0.0002836400000000, -0.0001730900000000, 0.0006591500000000 ]- atom: 37 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0144362600000000, -0.0066021500000000, -0.0062271500000000 ] - [ 0.0000314000000000, -0.0008351100000000, 0.0006483400000000 ] - [ 0.0161544000000000, 0.0017758800000000, -0.0125738600000000 ] - [ -0.0001633700000000, 0.0022680000000000, -0.0005517900000000 ] - [ 0.0000105700000000, 0.0000011900000000, 0.0012215000000000 ] - [ 0.0000002600000000, -0.0000002300000000, 0.0009732300000000 ] - [ -0.0000282400000000, 0.0000013100000000, 0.0010331800000000 ] - [ 0.0008626600000000, 0.0003712600000000, 0.0008481300000000 ] - [ 0.0001067900000000, 0.0000409800000000, 0.0013848300000000 ] - [ -0.0052403000000000, -0.0031740400000000, 0.0002805600000000 ] - [ -0.0000011500000000, -0.0000229300000000, 0.0008980400000000 ] - [ -0.0000020500000000, 0.0000028800000000, 0.0012419100000000 ] - [ -0.0730212600000000, -0.0367203900000000, -0.0781958200000000 ] - [ 0.0002109800000000, 0.0026150300000000, -0.0020147200000000 ] - [ 0.0086675700000000, -0.0009913700000000, -0.0089158200000000 ] - [ -0.0014608700000000, -0.0016766400000000, -0.0036438600000000 ] - [ 0.0009103200000000, 0.0055638400000000, -0.0022871700000000 ] - [ 0.0046520800000000, -0.0049578600000000, 0.0012589400000000 ] - [ 0.0000262300000000, -0.0001248500000000, 0.0006937800000000 ] - [ -0.0001761600000000, 0.0001475300000000, 0.0006541500000000 ] - [ 0.0001172700000000, 0.0000290500000000, 0.0006630200000000 ] - [ -0.0001734300000000, 0.0002984900000000, 0.0007232600000000 ] - [ 0.0003487000000000, -0.0000073300000000, 0.0007192900000000 ] - [ -0.0001714900000000, -0.0003134700000000, 0.0007217900000000 ] - [ -0.0002409900000000, -0.0001013300000000, 0.0007181400000000 ] - [ 0.0000402600000000, 0.0002646400000000, 0.0007220300000000 ] - [ 0.0002047600000000, -0.0001471100000000, 0.0007272400000000 ] - [ 0.0000026600000000, 0.0004349500000000, 0.0003440300000000 ] - [ 0.0003626300000000, -0.0006379200000000, 0.0006794200000000 ] - [ -0.0003215500000000, 0.0002875300000000, 0.0004092100000000 ] - [ 0.0010685300000000, -0.0000038900000000, 0.0011656200000000 ] - [ -0.0001959200000000, -0.0003318800000000, -0.0006213600000000 ] - [ -0.0002932600000000, 0.0000737200000000, 0.0006565600000000 ] - [ 0.0000029600000000, -0.0000004400000000, 0.0002585700000000 ] - [ 0.0000001900000000, -0.0000000100000000, 0.0002671200000000 ] - [ -0.0000170100000000, -0.0000105100000000, 0.0002671100000000 ] - [ 0.0966488100000000, 0.0668849800000000, 0.1129954700000000 ] - [ 0.0043095200000000, -0.0011944900000000, 0.0034600900000000 ] - [ -0.0116826300000000, -0.0080413900000000, 0.0041432100000000 ] - [ 0.0067051000000000, 0.0037165300000000, -0.0076347400000000 ] - [ 0.0001377600000000, 0.0001366500000000, 0.0009373800000000 ] - [ 0.0009927400000000, -0.0000952300000000, 0.0033168300000000 ] - [ -0.0004227100000000, 0.0016673300000000, 0.0032732700000000 ] - [ 0.0000503300000000, -0.0031560700000000, 0.0033188200000000 ] - [ -0.0045310700000000, 0.0005111900000000, 0.0025978000000000 ] - [ -0.0001076200000000, -0.0002923800000000, 0.0006224900000000 ] - [ -0.0000325000000000, -0.0009936000000000, -0.0001608900000000 ] - [ -0.0011793300000000, 0.0004681200000000, -0.0008062500000000 ] - [ 0.0045786600000000, 0.0018516800000000, 0.0012296200000000 ] - [ -0.0034349000000000, -0.0080945000000000, -0.0040189300000000 ] - [ -0.0042272000000000, 0.0016666300000000, -0.0067744100000000 ] - [ -0.0000415600000000, 0.0006572300000000, 0.0002355800000000 ] - [ -0.0007573600000000, -0.0007059500000000, -0.0002170500000000 ] - [ 0.0000849200000000, 0.0012515400000000, -0.0007864900000000 ] - [ -0.0247472500000000, -0.0095883400000000, -0.0067551600000000 ] - [ -0.0019461400000000, -0.0023100700000000, -0.0001579600000000 ] - [ -0.0043934200000000, 0.0027352600000000, -0.0001196500000000 ] - [ 0.0073162500000000, -0.0027639100000000, -0.0002439600000000 ] - [ 0.0002189100000000, -0.0004262400000000, 0.0010362000000000 ] - [ -0.0022913400000000, -0.0014206100000000, 0.0025099000000000 ] - [ -0.0000780900000000, 0.0000034800000000, -0.0004318400000000 ] - [ 0.0000468400000000, 0.0000564400000000, -0.0004308700000000 ] - [ 0.0000197100000000, -0.0000695400000000, -0.0004117700000000 ] - [ 0.0002141100000000, 0.0003131300000000, -0.0003556800000000 ] - [ 0.0001508900000000, -0.0003407200000000, -0.0003456200000000 ] - [ -0.0003976900000000, 0.0001528700000000, -0.0003415500000000 ] - [ -0.0001442300000000, -0.0004612300000000, -0.0004311400000000 ] - [ -0.0003238800000000, 0.0003555500000000, -0.0004287300000000 ] - [ 0.0004729700000000, 0.0001036500000000, -0.0004275500000000 ] - [ -0.0000472300000000, 0.0000539000000000, -0.0004470600000000 ] - [ 0.0000723700000000, 0.0000130200000000, -0.0004504500000000 ] - [ -0.0000234900000000, -0.0000705000000000, -0.0004517100000000 ] - [ 0.0001783500000000, -0.0001260300000000, -0.0000228900000000 ] - [ -0.0001936300000000, -0.0000789400000000, -0.0000205500000000 ] - [ 0.0000190800000000, 0.0002127600000000, -0.0000225500000000 ] - [ 0.0000063800000000, -0.0003278300000000, -0.0006471700000000 ] - [ -0.0002922500000000, 0.0001551300000000, -0.0006479900000000 ] - [ 0.0002861400000000, 0.0001795000000000, -0.0006499300000000 ] - [ 0.0002313100000000, 0.0001487800000000, -0.0007103500000000 ] - [ 0.0000378300000000, -0.0002794400000000, -0.0006812300000000 ] - [ -0.0002316400000000, 0.0001180300000000, -0.0006813200000000 ] - [ 0.0001099600000000, -0.0000852300000000, 0.0000128300000000 ] - [ -0.0001676800000000, -0.0001585800000000, 0.0000438000000000 ] - [ -0.0000923400000000, 0.0001599500000000, 0.0000164100000000 ] - [ -0.0000933100000000, -0.0000073500000000, -0.0004461200000000 ] - [ 0.0000338200000000, 0.0000802900000000, -0.0004551400000000 ] - [ 0.0000444900000000, -0.0000810700000000, -0.0004605800000000 ] - [ 0.0003322400000000, 0.0003388700000000, -0.0004315300000000 ] - [ 0.0001248000000000, -0.0004533800000000, -0.0004248300000000 ] - [ -0.0004555700000000, 0.0001168300000000, -0.0004279300000000 ] - [ -0.0001265800000000, -0.0004581800000000, -0.0003077000000000 ] - [ -0.0003487900000000, 0.0003909700000000, -0.0003639100000000 ] - [ 0.0005080000000000, 0.0001020900000000, -0.0003800300000000 ] - [ -0.0000889500000000, -0.0003016000000000, 0.0000229200000000 ] - [ -0.0000518500000000, 0.0002513900000000, -0.0002218100000000 ] - [ 0.0003704600000000, -0.0004025900000000, -0.0000332100000000 ] - [ -0.0000200900000000, -0.0001768600000000, -0.0000104500000000 ] - [ -0.0002382800000000, 0.0000391700000000, -0.0001731400000000 ] - [ 0.0000848200000000, 0.0000544400000000, -0.0001062500000000 ] - [ 0.0005237600000000, -0.0002646900000000, -0.0007223200000000 ] - [ -0.0001032100000000, 0.0005025800000000, -0.0006950100000000 ] - [ 0.0005724600000000, 0.0002763500000000, -0.0005338100000000 ] - [ 0.0002581900000000, 0.0001514600000000, -0.0006391300000000 ] - [ -0.0000051900000000, -0.0003085500000000, -0.0006416800000000 ] - [ -0.0002569400000000, 0.0001525900000000, -0.0006385300000000 ] - [ 0.0001944600000000, -0.0001051400000000, -0.0000325500000000 ] - [ -0.0001837900000000, -0.0001139100000000, -0.0000311800000000 ] - [ -0.0000146200000000, 0.0002069800000000, -0.0000298200000000 ]- atom: 37 displacement: [ -0.0049999999906269, 0.0086602540432560, 0.0000000000000000 ] forces: - [ 0.0024777100000000, 0.0326320000000000, 0.0208610900000000 ] - [ -0.0002202100000000, -0.0011536900000000, -0.0003836000000000 ] - [ -0.0005091100000000, -0.0004606300000000, 0.0039921300000000 ] - [ 0.0053260100000000, -0.0110637200000000, -0.0061666600000000 ] - [ 0.0000144900000000, -0.0000137600000000, -0.0013524800000000 ] - [ 0.0000007500000000, 0.0000003700000000, -0.0016565100000000 ] - [ -0.0000114500000000, 0.0000223200000000, -0.0017430100000000 ] - [ 0.0006942600000000, -0.0000604300000000, -0.0013737800000000 ] - [ -0.0000446800000000, -0.0000535300000000, -0.0013005000000000 ] - [ 0.0004367100000000, 0.0027356400000000, 0.0013421600000000 ] - [ 0.0000566600000000, 0.0000098700000000, -0.0018151700000000 ] - [ -0.0000012800000000, 0.0000005500000000, -0.0013796700000000 ] - [ -0.0129704900000000, 0.0287610200000000, 0.0073093200000000 ] - [ 0.0043037600000000, -0.0070739900000000, 0.0120809800000000 ] - [ -0.0030890200000000, 0.0004123900000000, 0.0058615800000000 ] - [ 0.0067160300000000, 0.0007883500000000, -0.0009800400000000 ] - [ -0.0031564500000000, -0.0058618700000000, 0.0009573300000000 ] - [ -0.0005481200000000, 0.0030355100000000, 0.0029070200000000 ] - [ 0.0001432600000000, -0.0004120300000000, -0.0008766400000000 ] - [ -0.0005145400000000, 0.0001789000000000, -0.0008262800000000 ] - [ 0.0003397400000000, 0.0002978500000000, -0.0008943300000000 ] - [ 0.0001573900000000, 0.0000758500000000, -0.0009805700000000 ] - [ -0.0000069200000000, -0.0001840300000000, -0.0009820800000000 ] - [ -0.0001479400000000, 0.0000840600000000, -0.0009814300000000 ] - [ 0.0001327700000000, -0.0003095200000000, -0.0009708800000000 ] - [ -0.0003319600000000, 0.0000452400000000, -0.0009688100000000 ] - [ 0.0002135300000000, 0.0002842100000000, -0.0009798000000000 ] - [ 0.0005304500000000, 0.0012265000000000, -0.0017805600000000 ] - [ 0.0006369800000000, -0.0005916400000000, -0.0014307900000000 ] - [ -0.0015699300000000, -0.0001744000000000, -0.0015951800000000 ] - [ -0.0002032500000000, -0.0001401300000000, 0.0002908200000000 ] - [ 0.0007603200000000, -0.0036007700000000, 0.0021975000000000 ] - [ -0.0001721500000000, 0.0001749200000000, -0.0008849100000000 ] - [ 0.0000007300000000, 0.0000003600000000, -0.0003700600000000 ] - [ 0.0000006100000000, 0.0000000500000000, -0.0003752300000000 ] - [ 0.0000064400000000, 0.0000032400000000, -0.0002967300000000 ] - [ -0.0094637500000000, -0.0828219000000000, -0.0552004000000000 ] - [ -0.0040024500000000, 0.0170247300000000, -0.0074893500000000 ] - [ 0.0080613100000000, -0.0000784000000000, -0.0052974500000000 ] - [ 0.0016960600000000, -0.0065101600000000, 0.0000296400000000 ] - [ 0.0004170200000000, -0.0011732400000000, -0.0032907400000000 ] - [ -0.0005478200000000, -0.0006207600000000, -0.0014388400000000 ] - [ -0.0018659000000000, -0.0018390400000000, -0.0015530500000000 ] - [ 0.0002435800000000, 0.0022174400000000, -0.0019080900000000 ] - [ 0.0000262300000000, -0.0002872400000000, -0.0018022300000000 ] - [ -0.0013038900000000, -0.0008846800000000, 0.0008790100000000 ] - [ -0.0000132200000000, 0.0017460600000000, 0.0007851500000000 ] - [ 0.0002539700000000, -0.0005285700000000, -0.0001656400000000 ] - [ -0.0055258600000000, 0.0009431500000000, 0.0071378400000000 ] - [ 0.0041578300000000, 0.0100175100000000, 0.0056775400000000 ] - [ 0.0032474300000000, -0.0054789600000000, 0.0016458000000000 ] - [ -0.0013722800000000, 0.0010907700000000, -0.0000869100000000 ] - [ 0.0015290000000000, 0.0010222900000000, -0.0005923000000000 ] - [ -0.0001250000000000, -0.0002898800000000, -0.0014733900000000 ] - [ 0.0059571000000000, -0.0046122400000000, -0.0030712700000000 ] - [ 0.0000770300000000, 0.0025090400000000, -0.0018804200000000 ] - [ -0.0001251100000000, -0.0000254000000000, -0.0017478100000000 ] - [ 0.0031408800000000, 0.0218611500000000, 0.0231895500000000 ] - [ -0.0053320400000000, 0.0020230900000000, -0.0028553400000000 ] - [ 0.0018583600000000, 0.0034182800000000, -0.0018906800000000 ] - [ 0.0001940600000000, 0.0005556100000000, 0.0005640400000000 ] - [ 0.0003768700000000, -0.0004324500000000, 0.0005282300000000 ] - [ -0.0005794900000000, -0.0001053600000000, 0.0005680600000000 ] - [ 0.0001536700000000, 0.0000974900000000, 0.0003829600000000 ] - [ 0.0000013000000000, -0.0000936000000000, 0.0003543500000000 ] - [ -0.0001388400000000, 0.0002124100000000, 0.0003914300000000 ] - [ 0.0001089200000000, 0.0000867800000000, 0.0006093600000000 ] - [ 0.0000214300000000, -0.0001368300000000, 0.0006078200000000 ] - [ -0.0001259000000000, 0.0000480400000000, 0.0006063200000000 ] - [ -0.0003800100000000, -0.0004200100000000, 0.0005716300000000 ] - [ -0.0001737900000000, 0.0005416100000000, 0.0005712700000000 ] - [ 0.0005578300000000, -0.0001191800000000, 0.0005750800000000 ] - [ -0.0003551400000000, -0.0001610100000000, 0.0007782500000000 ] - [ 0.0000386600000000, 0.0003986100000000, 0.0007797400000000 ] - [ 0.0003136000000000, -0.0002229800000000, 0.0007773800000000 ] - [ -0.0002289300000000, 0.0001715600000000, 0.0001662900000000 ] - [ 0.0002648600000000, 0.0001106300000000, 0.0001642800000000 ] - [ -0.0000311800000000, -0.0002814600000000, 0.0001642000000000 ] - [ -0.0001893600000000, 0.0001352900000000, 0.0001857700000000 ] - [ 0.0002238200000000, 0.0000628400000000, 0.0001806600000000 ] - [ -0.0000246300000000, -0.0002339800000000, 0.0002082800000000 ] - [ -0.0001113500000000, 0.0004720600000000, 0.0007742300000000 ] - [ 0.0004190600000000, -0.0001929800000000, 0.0007877000000000 ] - [ -0.0004144600000000, -0.0002704500000000, 0.0007709900000000 ] - [ 0.0001572300000000, 0.0005475800000000, 0.0005718300000000 ] - [ 0.0003940900000000, -0.0004010600000000, 0.0005662400000000 ] - [ -0.0005496500000000, -0.0001341100000000, 0.0005807000000000 ] - [ -0.0000076100000000, -0.0001427400000000, 0.0005962300000000 ] - [ -0.0001193900000000, 0.0000775200000000, 0.0005962700000000 ] - [ 0.0001208000000000, 0.0000590400000000, 0.0005856400000000 ] - [ 0.0001131000000000, -0.0000996600000000, 0.0006999500000000 ] - [ -0.0001045900000000, -0.0000855900000000, 0.0006932900000000 ] - [ -0.0000185100000000, 0.0001319000000000, 0.0008651100000000 ] - [ -0.0012842200000000, -0.0008812700000000, 0.0018094100000000 ] - [ -0.0011040700000000, 0.0023504300000000, 0.0020702000000000 ] - [ 0.0017961500000000, 0.0003786200000000, 0.0018942000000000 ] - [ -0.0005036400000000, -0.0003323000000000, 0.0007596700000000 ] - [ 0.0000242600000000, 0.0007535700000000, 0.0009048300000000 ] - [ 0.0005625200000000, -0.0002494600000000, 0.0007584600000000 ] - [ 0.0000571300000000, -0.0007359100000000, -0.0003735000000000 ] - [ -0.0005622400000000, 0.0000031600000000, -0.0001749500000000 ] - [ 0.0006722900000000, 0.0002125700000000, -0.0004019900000000 ] - [ -0.0002913800000000, 0.0001090400000000, 0.0001842200000000 ] - [ 0.0002310600000000, 0.0001936300000000, 0.0001831300000000 ] - [ 0.0000574300000000, -0.0003199400000000, 0.0001909900000000 ] - [ -0.0000558200000000, 0.0004129700000000, 0.0007735000000000 ] - [ 0.0003823200000000, -0.0001564000000000, 0.0007710500000000 ] - [ -0.0003278900000000, -0.0002523100000000, 0.0007723500000000 ]- atom: 37 displacement: [ 0.0049999999906269, -0.0086602540432560, 0.0000000000000000 ] forces: - [ -0.0019253400000000, -0.0318801900000000, -0.0197321900000000 ] - [ 0.0002227100000000, 0.0011517800000000, 0.0001063700000000 ] - [ 0.0004358700000000, 0.0004338700000000, -0.0041858600000000 ] - [ -0.0053025400000000, 0.0110636600000000, 0.0064627500000000 ] - [ -0.0000139100000000, 0.0000109600000000, 0.0016048400000000 ] - [ 0.0000004600000000, -0.0000032700000000, 0.0013834900000000 ] - [ 0.0000106000000000, -0.0000165300000000, 0.0014651700000000 ] - [ -0.0006888500000000, 0.0000634600000000, 0.0016320200000000 ] - [ 0.0000452900000000, 0.0000506600000000, 0.0015518200000000 ] - [ -0.0003847200000000, -0.0026556300000000, -0.0016437500000000 ] - [ -0.0000575900000000, -0.0000095400000000, 0.0015402400000000 ] - [ -0.0000027200000000, 0.0000030800000000, 0.0016353000000000 ] - [ 0.0128436100000000, -0.0284301500000000, -0.0065622500000000 ] - [ -0.0042214700000000, 0.0074652700000000, -0.0119474900000000 ] - [ 0.0034430800000000, -0.0006604500000000, -0.0058403900000000 ] - [ -0.0064531500000000, -0.0003813900000000, 0.0009879400000000 ] - [ 0.0033713600000000, 0.0054299200000000, -0.0009580700000000 ] - [ 0.0000798700000000, -0.0030726300000000, -0.0029034000000000 ] - [ -0.0000818600000000, 0.0000027600000000, 0.0008563700000000 ] - [ 0.0001186500000000, -0.0000112100000000, 0.0008136500000000 ] - [ -0.0000062900000000, -0.0000105500000000, 0.0008729900000000 ] - [ -0.0002194500000000, 0.0003314300000000, 0.0009862800000000 ] - [ 0.0003983700000000, 0.0000216200000000, 0.0009805600000000 ] - [ -0.0001781600000000, -0.0003712800000000, 0.0009881800000000 ] - [ -0.0003541600000000, -0.0000773000000000, 0.0009647700000000 ] - [ 0.0001165200000000, 0.0003593700000000, 0.0009695100000000 ] - [ 0.0002489800000000, -0.0002658500000000, 0.0009686500000000 ] - [ -0.0001383200000000, -0.0010866900000000, 0.0017688700000000 ] - [ -0.0007359400000000, 0.0001681400000000, 0.0014128600000000 ] - [ 0.0012365500000000, 0.0004351500000000, 0.0015898900000000 ] - [ 0.0001950500000000, 0.0001366500000000, -0.0002947300000000 ] - [ -0.0007553500000000, 0.0036170100000000, -0.0021980100000000 ] - [ 0.0001696300000000, -0.0001728700000000, 0.0008803000000000 ] - [ -0.0000006100000000, -0.0000000900000000, 0.0003671500000000 ] - [ -0.0000000500000000, -0.0000000100000000, 0.0003729100000000 ] - [ -0.0000061300000000, -0.0000021600000000, 0.0002933300000000 ] - [ 0.0087204700000000, 0.0820355600000000, 0.0537315200000000 ] - [ 0.0043308700000000, -0.0170624700000000, 0.0073730900000000 ] - [ -0.0084941900000000, -0.0001413300000000, 0.0052376900000000 ] - [ -0.0013438600000000, 0.0067637200000000, 0.0000633400000000 ] - [ -0.0003236500000000, 0.0006895000000000, 0.0032678500000000 ] - [ 0.0000896200000000, 0.0007728700000000, 0.0014324400000000 ] - [ 0.0018133400000000, 0.0013509900000000, 0.0015355900000000 ] - [ -0.0006293100000000, -0.0019189100000000, 0.0018928900000000 ] - [ 0.0004223200000000, 0.0004897100000000, 0.0017977000000000 ] - [ 0.0009099000000000, 0.0006030700000000, -0.0008769600000000 ] - [ -0.0000371500000000, -0.0012653100000000, -0.0007808800000000 ] - [ 0.0001749300000000, 0.0003371600000000, 0.0001583800000000 ] - [ 0.0053889900000000, -0.0012159000000000, -0.0064572700000000 ] - [ -0.0043171200000000, -0.0097316700000000, -0.0050126400000000 ] - [ -0.0029720000000000, 0.0055012700000000, -0.0010672600000000 ] - [ 0.0011805200000000, -0.0013130400000000, -0.0005286000000000 ] - [ -0.0016177900000000, -0.0007474700000000, -0.0000244100000000 ] - [ 0.0004259800000000, 0.0002567100000000, 0.0008547600000000 ] - [ -0.0057593600000000, 0.0049073600000000, 0.0024514700000000 ] - [ 0.0001213400000000, -0.0027165900000000, 0.0012522000000000 ] - [ -0.0001561200000000, -0.0000176600000000, 0.0011309700000000 ] - [ -0.0030161900000000, -0.0218560000000000, -0.0228066100000000 ] - [ 0.0054125300000000, -0.0022971200000000, 0.0034625400000000 ] - [ -0.0021645500000000, -0.0033753700000000, 0.0025195400000000 ] - [ -0.0001108300000000, -0.0000903900000000, -0.0005658300000000 ] - [ -0.0000175700000000, 0.0001274200000000, -0.0005304500000000 ] - [ 0.0001389100000000, -0.0000546900000000, -0.0005765200000000 ] - [ 0.0002225200000000, 0.0001978300000000, -0.0003506000000000 ] - [ 0.0000651200000000, -0.0003803600000000, -0.0003209700000000 ] - [ -0.0003033200000000, -0.0000282800000000, -0.0003500400000000 ] - [ -0.0001897700000000, -0.0005452500000000, -0.0005986900000000 ] - [ -0.0003772900000000, 0.0004329100000000, -0.0005893400000000 ] - [ 0.0005641900000000, 0.0001102700000000, -0.0005954700000000 ] - [ 0.0000021000000000, 0.0001229200000000, -0.0005988200000000 ] - [ 0.0001085500000000, -0.0000664500000000, -0.0006048200000000 ] - [ -0.0001080700000000, -0.0000606800000000, -0.0006010200000000 ] - [ 0.0002603900000000, -0.0001207500000000, -0.0001455200000000 ] - [ -0.0002249300000000, -0.0001485100000000, -0.0001436500000000 ] - [ -0.0000257100000000, 0.0002805400000000, -0.0001473100000000 ] - [ 0.0000414200000000, -0.0003994100000000, -0.0007729000000000 ] - [ -0.0003759700000000, 0.0001616100000000, -0.0007749800000000 ] - [ 0.0003319500000000, 0.0002461400000000, -0.0007767600000000 ] - [ 0.0002733000000000, 0.0001461700000000, -0.0008127100000000 ] - [ -0.0000324600000000, -0.0003014600000000, -0.0008087500000000 ] - [ -0.0002624100000000, 0.0001765200000000, -0.0008357500000000 ] - [ 0.0003011700000000, -0.0002471400000000, -0.0001626700000000 ] - [ -0.0003102200000000, -0.0000783100000000, -0.0001745900000000 ] - [ 0.0001088600000000, 0.0002983800000000, -0.0001529000000000 ] - [ -0.0001129600000000, -0.0000763200000000, -0.0005749700000000 ] - [ -0.0000110300000000, 0.0001242900000000, -0.0005696800000000 ] - [ 0.0001139000000000, -0.0000605700000000, -0.0005762600000000 ] - [ 0.0003923700000000, 0.0004130200000000, -0.0005845800000000 ] - [ 0.0001608500000000, -0.0005465400000000, -0.0005832000000000 ] - [ -0.0005521500000000, 0.0001320500000000, -0.0005844900000000 ] - [ -0.0001768800000000, -0.0003707800000000, -0.0006643900000000 ] - [ -0.0002721800000000, 0.0003731500000000, -0.0006481900000000 ] - [ 0.0004633500000000, 0.0000444500000000, -0.0008402400000000 ] - [ 0.0009292900000000, 0.0005894000000000, -0.0018265600000000 ] - [ 0.0010280300000000, -0.0019044100000000, -0.0020935000000000 ] - [ -0.0013634200000000, -0.0005329100000000, -0.0019036200000000 ] - [ 0.0003961200000000, 0.0000551000000000, -0.0001464400000000 ] - [ -0.0001971100000000, -0.0005008000000000, -0.0002843500000000 ] - [ -0.0002754300000000, 0.0002937200000000, -0.0001471900000000 ] - [ -0.0002613900000000, 0.0005204500000000, -0.0002497200000000 ] - [ 0.0004695900000000, 0.0002668600000000, -0.0004445400000000 ] - [ -0.0003785100000000, -0.0002701300000000, -0.0002255400000000 ] - [ 0.0003968100000000, 0.0001657400000000, -0.0008022200000000 ] - [ -0.0000529900000000, -0.0004352000000000, -0.0008057000000000 ] - [ -0.0003373200000000, 0.0002649800000000, -0.0008052500000000 ] - [ 0.0002394800000000, -0.0001874600000000, -0.0001497100000000 ] - [ -0.0002806800000000, -0.0001142500000000, -0.0001488900000000 ] - [ 0.0000327900000000, 0.0002910700000000, -0.0001471500000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0055797100000000, 0.0161719900000000, 0.0325111600000000 ] - [ -0.0000366300000000, 0.0002969700000000, -0.0033550800000000 ] - [ -0.0081356200000000, -0.0007640300000000, 0.0198678300000000 ] - [ 0.0044333900000000, -0.0102484700000000, -0.0019679700000000 ] - [ -0.0000039500000000, 0.0000035800000000, -0.0044127300000000 ] - [ -0.0000082300000000, 0.0000016400000000, -0.0047219000000000 ] - [ -0.0000071200000000, -0.0000047900000000, -0.0048850100000000 ] - [ 0.0000731500000000, -0.0000165400000000, -0.0038397900000000 ] - [ -0.0002282700000000, -0.0002382400000000, -0.0042277800000000 ] - [ 0.0125533500000000, 0.0144148300000000, -0.0076723900000000 ] - [ -0.0000418900000000, 0.0000470600000000, -0.0046750500000000 ] - [ 0.0000056400000000, 0.0000064500000000, -0.0044847800000000 ] - [ 0.0707538600000000, 0.0621713000000000, 0.1673888900000000 ] - [ 0.0023145700000000, -0.0019815900000000, 0.0127541800000000 ] - [ -0.0029623700000000, 0.0004222200000000, 0.0142400900000000 ] - [ 0.0120695500000000, 0.0015696400000000, 0.0011314600000000 ] - [ -0.0021952900000000, -0.0085780500000000, 0.0029511900000000 ] - [ -0.0084482100000000, 0.0081407100000000, 0.0006629500000000 ] - [ 0.0004110600000000, -0.0006110400000000, -0.0028187300000000 ] - [ -0.0006999100000000, -0.0000630300000000, -0.0028832900000000 ] - [ 0.0002956700000000, 0.0006502900000000, -0.0028497600000000 ] - [ 0.0005697700000000, -0.0001576500000000, -0.0029682200000000 ] - [ -0.0004207700000000, -0.0004198100000000, -0.0029708700000000 ] - [ -0.0001489600000000, 0.0005583500000000, -0.0029676200000000 ] - [ 0.0005046800000000, -0.0005068800000000, -0.0029311100000000 ] - [ -0.0006981200000000, -0.0001594000000000, -0.0029323100000000 ] - [ 0.0002233200000000, 0.0006910700000000, -0.0029663300000000 ] - [ 0.0017566000000000, -0.0013256200000000, -0.0027103000000000 ] - [ -0.0025998900000000, 0.0004711800000000, -0.0029353700000000 ] - [ -0.0002202300000000, 0.0009778700000000, -0.0022153300000000 ] - [ -0.0011838900000000, -0.0002690100000000, 0.0001098300000000 ] - [ 0.0001213200000000, 0.0000615300000000, 0.0038079700000000 ] - [ -0.0000680700000000, -0.0001091600000000, -0.0020106200000000 ] - [ 0.0000007100000000, 0.0000004600000000, -0.0011020200000000 ] - [ 0.0000004400000000, -0.0000004700000000, -0.0011179900000000 ] - [ 0.0000698800000000, 0.0000376800000000, -0.0012285900000000 ] - [ -0.1093847000000000, -0.1255951100000000, -0.2384420300000000 ] - [ -0.0050734600000000, 0.0076434000000000, -0.0129979000000000 ] - [ 0.0106373100000000, 0.0021634600000000, -0.0130043600000000 ] - [ 0.0001463300000000, -0.0085728700000000, 0.0266515200000000 ] - [ 0.0009641600000000, -0.0045325000000000, -0.0050532400000000 ] - [ -0.0049513000000000, -0.0010036500000000, -0.0051283700000000 ] - [ -0.0032796300000000, -0.0039070200000000, -0.0053779500000000 ] - [ -0.0019905000000000, 0.0041681900000000, -0.0052062000000000 ] - [ 0.0054205300000000, -0.0007139900000000, -0.0051959400000000 ] - [ -0.0020127100000000, -0.0011543200000000, 0.0010282300000000 ] - [ -0.0002451700000000, 0.0027804200000000, 0.0012607400000000 ] - [ 0.0021465500000000, -0.0011805600000000, 0.0011267000000000 ] - [ -0.0105618400000000, 0.0044833700000000, 0.0096194000000000 ] - [ 0.0061174600000000, 0.0148906800000000, 0.0084987600000000 ] - [ 0.0101531100000000, -0.0032271500000000, 0.0098896500000000 ] - [ -0.0020808700000000, 0.0008805600000000, -0.0003348900000000 ] - [ 0.0016687900000000, 0.0010009800000000, -0.0001971400000000 ] - [ 0.0006081200000000, -0.0020030000000000, 0.0000361700000000 ] - [ 0.0211751400000000, 0.0049261100000000, -0.0083567700000000 ] - [ 0.0004623400000000, 0.0005101600000000, -0.0038928600000000 ] - [ 0.0006401200000000, 0.0002581300000000, -0.0041712900000000 ] - [ -0.0012552900000000, 0.0223287000000000, 0.0106357300000000 ] - [ -0.0040823700000000, 0.0012213400000000, -0.0038474200000000 ] - [ 0.0025780400000000, 0.0039607900000000, -0.0042117000000000 ] - [ 0.0004881700000000, 0.0011530700000000, 0.0017342900000000 ] - [ 0.0007521900000000, -0.0010033300000000, 0.0017477500000000 ] - [ -0.0012355200000000, -0.0001517900000000, 0.0017298300000000 ] - [ -0.0001780400000000, -0.0004956300000000, 0.0015415200000000 ] - [ -0.0003353900000000, 0.0003632500000000, 0.0015906900000000 ] - [ 0.0005118800000000, 0.0000911400000000, 0.0015742600000000 ] - [ 0.0003978800000000, 0.0007192900000000, 0.0018099900000000 ] - [ 0.0004248100000000, -0.0007065900000000, 0.0018162400000000 ] - [ -0.0008181500000000, -0.0000165300000000, 0.0018056000000000 ] - [ -0.0007752900000000, -0.0009794400000000, 0.0017665100000000 ] - [ -0.0004573400000000, 0.0011586800000000, 0.0017605500000000 ] - [ 0.0012389300000000, -0.0001825600000000, 0.0017701100000000 ] - [ -0.0009941300000000, -0.0002108200000000, 0.0017279600000000 ] - [ 0.0003228200000000, 0.0009822100000000, 0.0017302900000000 ] - [ 0.0006748900000000, -0.0007538900000000, 0.0017253200000000 ] - [ -0.0005074300000000, 0.0007511500000000, 0.0011117900000000 ] - [ 0.0008988200000000, 0.0000624000000000, 0.0011087900000000 ] - [ -0.0003944200000000, -0.0008120800000000, 0.0011104100000000 ] - [ -0.0007579200000000, 0.0000983500000000, 0.0011745600000000 ] - [ 0.0004575600000000, 0.0006098600000000, 0.0011821000000000 ] - [ 0.0003027000000000, -0.0006954400000000, 0.0011783000000000 ] - [ -0.0003093500000000, 0.0009718200000000, 0.0016352800000000 ] - [ 0.0009546500000000, -0.0002156900000000, 0.0016256000000000 ] - [ -0.0006741700000000, -0.0007314600000000, 0.0016222100000000 ] - [ 0.0004491200000000, 0.0011332100000000, 0.0017387300000000 ] - [ 0.0007667100000000, -0.0009332800000000, 0.0017403100000000 ] - [ -0.0011626300000000, -0.0001621600000000, 0.0017420000000000 ] - [ -0.0003926800000000, -0.0006975100000000, 0.0017718200000000 ] - [ -0.0004039300000000, 0.0006862900000000, 0.0017676900000000 ] - [ 0.0008128700000000, 0.0000095000000000, 0.0017964600000000 ] - [ 0.0002964200000000, 0.0007409700000000, 0.0016381200000000 ] - [ 0.0006602600000000, -0.0008015700000000, 0.0017677000000000 ] - [ -0.0008258100000000, -0.0000703800000000, 0.0017705200000000 ] - [ -0.0010562300000000, 0.0000637700000000, 0.0010248000000000 ] - [ -0.0002029200000000, 0.0012256800000000, 0.0012547800000000 ] - [ 0.0008595400000000, 0.0004782100000000, 0.0011337600000000 ] - [ -0.0011365800000000, -0.0000724500000000, 0.0013819600000000 ] - [ 0.0007665300000000, 0.0011844000000000, 0.0018198700000000 ] - [ 0.0007421000000000, -0.0007277500000000, 0.0014595000000000 ] - [ -0.0018853200000000, 0.0008790600000000, 0.0016766600000000 ] - [ 0.0013650600000000, -0.0016585000000000, 0.0023436800000000 ] - [ -0.0010356200000000, -0.0018285100000000, 0.0011750800000000 ] - [ -0.0009063600000000, 0.0000577400000000, 0.0011001000000000 ] - [ 0.0005092000000000, 0.0007482700000000, 0.0010956300000000 ] - [ 0.0003922300000000, -0.0008065200000000, 0.0010967100000000 ] - [ -0.0003196600000000, 0.0009548400000000, 0.0017381700000000 ] - [ 0.0009779900000000, -0.0002037000000000, 0.0017342200000000 ] - [ -0.0006878300000000, -0.0007727500000000, 0.0017483600000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0050542200000000, -0.0146689200000000, -0.0315557000000000 ] - [ 0.0000371500000000, -0.0003068000000000, 0.0030900500000000 ] - [ 0.0081185100000000, 0.0007636800000000, -0.0201126300000000 ] - [ -0.0044374500000000, 0.0102703600000000, 0.0022187800000000 ] - [ 0.0000052900000000, -0.0000097600000000, 0.0046867800000000 ] - [ 0.0000076600000000, -0.0000038000000000, 0.0044615300000000 ] - [ 0.0000053300000000, 0.0000082500000000, 0.0046203600000000 ] - [ -0.0000716800000000, 0.0000180600000000, 0.0041088900000000 ] - [ 0.0002277600000000, 0.0002401100000000, 0.0044942400000000 ] - [ -0.0126531700000000, -0.0145212600000000, 0.0074403500000000 ] - [ 0.0000468400000000, -0.0000489100000000, 0.0044058400000000 ] - [ -0.0000081100000000, -0.0000023800000000, 0.0047603600000000 ] - [ -0.0764153200000000, -0.0669178300000000, -0.1749910700000000 ] - [ -0.0022447200000000, 0.0024399900000000, -0.0128361400000000 ] - [ 0.0033444400000000, -0.0006726600000000, -0.0143244300000000 ] - [ -0.0117942300000000, -0.0011603400000000, -0.0010933700000000 ] - [ 0.0024048800000000, 0.0081351700000000, -0.0029244100000000 ] - [ 0.0079769100000000, -0.0081308700000000, -0.0006247700000000 ] - [ -0.0003493200000000, 0.0002002600000000, 0.0028098600000000 ] - [ 0.0003057300000000, 0.0002334100000000, 0.0028813900000000 ] - [ 0.0000355500000000, -0.0003635300000000, 0.0028385800000000 ] - [ -0.0006304700000000, 0.0005727500000000, 0.0029827900000000 ] - [ 0.0008141300000000, 0.0002554400000000, 0.0029791300000000 ] - [ -0.0001813100000000, -0.0008463100000000, 0.0029833400000000 ] - [ -0.0007303000000000, 0.0001161100000000, 0.0029341900000000 ] - [ 0.0004813200000000, 0.0005692700000000, 0.0029407900000000 ] - [ 0.0002417300000000, -0.0006746500000000, 0.0029644100000000 ] - [ -0.0013760200000000, 0.0014912800000000, 0.0026971500000000 ] - [ 0.0025372900000000, -0.0009100700000000, 0.0029224300000000 ] - [ -0.0001308600000000, -0.0007275000000000, 0.0022042400000000 ] - [ 0.0011846300000000, 0.0002703500000000, -0.0001223000000000 ] - [ -0.0001204600000000, -0.0000772800000000, -0.0038058200000000 ] - [ 0.0000662000000000, 0.0001100600000000, 0.0020068400000000 ] - [ -0.0000010300000000, -0.0000003100000000, 0.0011022000000000 ] - [ -0.0000002700000000, 0.0000002400000000, 0.0011184800000000 ] - [ -0.0000707200000000, -0.0000373000000000, 0.0012305400000000 ] - [ 0.1145260200000000, 0.1294896400000000, 0.2458179000000000 ] - [ 0.0054596300000000, -0.0080473700000000, 0.0129573300000000 ] - [ -0.0111672400000000, -0.0024134200000000, 0.0129538600000000 ] - [ 0.0001081600000000, 0.0090238900000000, -0.0272815900000000 ] - [ -0.0008915900000000, 0.0041063100000000, 0.0051038400000000 ] - [ 0.0045390500000000, 0.0011623300000000, 0.0051654200000000 ] - [ 0.0032282900000000, 0.0034186700000000, 0.0053489100000000 ] - [ 0.0016079400000000, -0.0038744900000000, 0.0051878600000000 ] - [ -0.0049879600000000, 0.0009074100000000, 0.0051823800000000 ] - [ 0.0016168800000000, 0.0008711200000000, -0.0010281600000000 ] - [ 0.0001947300000000, -0.0022972800000000, -0.0012585000000000 ] - [ -0.0017119100000000, 0.0009807000000000, -0.0011363200000000 ] - [ 0.0103708700000000, -0.0047071300000000, -0.0089144300000000 ] - [ -0.0062648300000000, -0.0145893500000000, -0.0077944400000000 ] - [ -0.0097822800000000, 0.0032637400000000, -0.0091716900000000 ] - [ 0.0018789500000000, -0.0010903500000000, -0.0002890400000000 ] - [ -0.0017511400000000, -0.0007232100000000, -0.0004275800000000 ] - [ -0.0003119900000000, 0.0019661600000000, -0.0006696500000000 ] - [ -0.0212285800000000, -0.0046725700000000, 0.0078338400000000 ] - [ -0.0002859600000000, -0.0007688200000000, 0.0032870100000000 ] - [ -0.0009256100000000, -0.0003093600000000, 0.0035712200000000 ] - [ 0.0014581300000000, -0.0224565600000000, -0.0100967300000000 ] - [ 0.0041955400000000, -0.0015025800000000, 0.0044990900000000 ] - [ -0.0028865400000000, -0.0039247200000000, 0.0048638700000000 ] - [ -0.0004061500000000, -0.0006926700000000, -0.0017428800000000 ] - [ -0.0003967400000000, 0.0007073300000000, -0.0017664900000000 ] - [ 0.0008032600000000, -0.0000094900000000, -0.0017527900000000 ] - [ 0.0005570900000000, 0.0007940800000000, -0.0015148500000000 ] - [ 0.0003986100000000, -0.0008363400000000, -0.0015550700000000 ] - [ -0.0009534900000000, 0.0000941200000000, -0.0015319500000000 ] - [ -0.0004806700000000, -0.0011799900000000, -0.0018044600000000 ] - [ -0.0007817400000000, 0.0010046100000000, -0.0018025900000000 ] - [ 0.0012583000000000, 0.0001750300000000, -0.0017976300000000 ] - [ 0.0003978100000000, 0.0006855500000000, -0.0018031900000000 ] - [ 0.0003954000000000, -0.0006874200000000, -0.0018037200000000 ] - [ -0.0007942700000000, 0.0000000200000000, -0.0018083200000000 ] - [ 0.0008991500000000, -0.0000720200000000, -0.0011014300000000 ] - [ -0.0005087200000000, -0.0007314000000000, -0.0010998900000000 ] - [ -0.0003849900000000, 0.0008101900000000, -0.0011004100000000 ] - [ 0.0003215500000000, -0.0009845200000000, -0.0017222400000000 ] - [ -0.0010175700000000, 0.0002107100000000, -0.0017237400000000 ] - [ 0.0006989700000000, 0.0007819400000000, -0.0017264800000000 ] - [ 0.0008532800000000, 0.0001847000000000, -0.0018038900000000 ] - [ -0.0002727500000000, -0.0008642600000000, -0.0018175800000000 ] - [ -0.0006003100000000, 0.0006499800000000, -0.0018099000000000 ] - [ 0.0004981400000000, -0.0007448700000000, -0.0010272900000000 ] - [ -0.0008333700000000, -0.0000580300000000, -0.0010164600000000 ] - [ 0.0003640100000000, 0.0007553500000000, -0.0010072500000000 ] - [ -0.0004022200000000, -0.0006598600000000, -0.0017386200000000 ] - [ -0.0003808500000000, 0.0006532700000000, -0.0017426600000000 ] - [ 0.0007367700000000, -0.0000370800000000, -0.0017575200000000 ] - [ 0.0007818400000000, 0.0009760600000000, -0.0017745600000000 ] - [ 0.0004525400000000, -0.0011635000000000, -0.0017726400000000 ] - [ -0.0012416000000000, 0.0001857400000000, -0.0017885700000000 ] - [ -0.0003637100000000, -0.0012184400000000, -0.0016097500000000 ] - [ -0.0010449700000000, 0.0011000000000000, -0.0017371200000000 ] - [ 0.0012688700000000, 0.0002535900000000, -0.0017334500000000 ] - [ 0.0006977200000000, -0.0003720200000000, -0.0010270100000000 ] - [ 0.0001132500000000, -0.0007658000000000, -0.0012572900000000 ] - [ -0.0004183400000000, -0.0006364300000000, -0.0011391500000000 ] - [ 0.0010415900000000, -0.0002075600000000, -0.0007694700000000 ] - [ -0.0009484700000000, -0.0009373600000000, -0.0012068700000000 ] - [ -0.0004476900000000, 0.0007635700000000, -0.0008470400000000 ] - [ 0.0016995600000000, -0.0011094600000000, -0.0023152600000000 ] - [ -0.0014750800000000, 0.0019509300000000, -0.0029908000000000 ] - [ 0.0013564700000000, 0.0018077000000000, -0.0018210200000000 ] - [ 0.0010015500000000, 0.0002158400000000, -0.0017194500000000 ] - [ -0.0003266800000000, -0.0009803300000000, -0.0017194600000000 ] - [ -0.0006792600000000, 0.0007615800000000, -0.0017179000000000 ] - [ 0.0005083800000000, -0.0007399600000000, -0.0011244600000000 ] - [ -0.0008933600000000, -0.0000657600000000, -0.0011199000000000 ] - [ 0.0003886500000000, 0.0008056100000000, -0.0011268700000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0326389300000000, 0.0027327500000000, -0.0231627700000000 ] - [ -0.0057168000000000, 0.0161712100000000, 0.0067641300000000 ] - [ -0.0058697600000000, -0.0183621400000000, -0.0172315500000000 ] - [ -0.0005783800000000, -0.0001496100000000, 0.0022158000000000 ] - [ -0.0001513700000000, 0.0000615800000000, 0.0028557500000000 ] - [ 0.0000019100000000, -0.0000033900000000, 0.0023669800000000 ] - [ 0.0002136100000000, 0.0000250800000000, 0.0013769300000000 ] - [ -0.0100421200000000, -0.0120680600000000, 0.0057499600000000 ] - [ -0.0000100100000000, 0.0000006000000000, 0.0025208100000000 ] - [ 0.0004244700000000, -0.0002339600000000, 0.0033069600000000 ] - [ 0.0000023300000000, 0.0000028500000000, 0.0023458100000000 ] - [ 0.0000038200000000, 0.0000007500000000, 0.0026010800000000 ] - [ 0.0071875200000000, 0.0037729800000000, 0.0057467100000000 ] - [ 0.0010862700000000, -0.0062175800000000, 0.0047696900000000 ] - [ -0.0076271400000000, 0.0047101200000000, 0.0068779200000000 ] - [ 0.2188114400000000, 0.0185664400000000, -0.0330696900000000 ] - [ -0.0066403600000000, -0.0157775400000000, -0.0068775700000000 ] - [ -0.0097457100000000, 0.0136514700000000, -0.0064562400000000 ] - [ -0.0023273900000000, 0.0002907300000000, 0.0024203000000000 ] - [ 0.0015275700000000, 0.0005181200000000, 0.0019121800000000 ] - [ 0.0010045900000000, -0.0013297200000000, 0.0016210600000000 ] - [ -0.0004568400000000, 0.0002999700000000, 0.0015143100000000 ] - [ 0.0004882400000000, 0.0002384000000000, 0.0015202500000000 ] - [ -0.0000438100000000, -0.0005665500000000, 0.0015486200000000 ] - [ -0.0004461300000000, -0.0000206900000000, 0.0015923500000000 ] - [ 0.0002080300000000, 0.0004061200000000, 0.0015951300000000 ] - [ 0.0002465900000000, -0.0003679500000000, 0.0015895800000000 ] - [ -0.0002665700000000, 0.0004882900000000, 0.0015828600000000 ] - [ 0.0005310900000000, 0.0000007600000000, 0.0015295300000000 ] - [ -0.0002538600000000, -0.0004915700000000, 0.0015736500000000 ] - [ -0.0000246700000000, -0.0000085800000000, 0.0000890100000000 ] - [ -0.0007205700000000, 0.0017019000000000, -0.0028460700000000 ] - [ 0.0029481400000000, 0.0002501500000000, -0.0014217100000000 ] - [ -0.0000107400000000, -0.0000262400000000, 0.0007482200000000 ] - [ -0.0000003900000000, 0.0000007400000000, 0.0006103000000000 ] - [ 0.0000013800000000, -0.0000008800000000, 0.0006307500000000 ] - [ -0.0046232000000000, -0.0087559800000000, -0.0104796200000000 ] - [ -0.0061638100000000, 0.0076478000000000, -0.0077773000000000 ] - [ 0.0193264400000000, 0.0010220400000000, -0.0159347300000000 ] - [ -0.0004476400000000, 0.0003013000000000, -0.0017590000000000 ] - [ 0.0000952000000000, 0.0003282000000000, -0.0014053900000000 ] - [ -0.0002240200000000, -0.0004673600000000, -0.0021862700000000 ] - [ 0.0243485100000000, 0.0205959200000000, 0.0210588900000000 ] - [ -0.0001971300000000, 0.0053391000000000, -0.0001433700000000 ] - [ 0.0053520100000000, -0.0002780500000000, -0.0007369900000000 ] - [ 0.0171127500000000, 0.0168216400000000, -0.0199083600000000 ] - [ -0.0001955800000000, 0.0065370300000000, 0.0041440700000000 ] - [ 0.0064906600000000, -0.0010402700000000, 0.0047862100000000 ] - [ -0.3442707000000000, -0.0330913700000000, 0.0798884800000000 ] - [ 0.0123668900000000, 0.0198520800000000, 0.0081296200000000 ] - [ 0.0188137400000000, -0.0161443000000000, 0.0081906100000000 ] - [ 0.0227680900000000, -0.0231228500000000, -0.0125390800000000 ] - [ 0.0077832800000000, 0.0002196700000000, 0.0036346300000000 ] - [ -0.0013100000000000, -0.0062649700000000, 0.0030130800000000 ] - [ -0.0048544400000000, 0.0001287000000000, 0.0022286000000000 ] - [ 0.0019674500000000, 0.0050397400000000, 0.0018379600000000 ] - [ 0.0045936800000000, -0.0035746700000000, 0.0026630800000000 ] - [ -0.0002310100000000, -0.0015967400000000, -0.0006716500000000 ] - [ -0.0008903600000000, 0.0007161900000000, -0.0002645600000000 ] - [ 0.0028440400000000, 0.0013812100000000, -0.0016108100000000 ] - [ -0.0000009900000000, -0.0003204100000000, -0.0010978500000000 ] - [ -0.0002646700000000, 0.0001751400000000, -0.0009448200000000 ] - [ 0.0005225800000000, 0.0001749600000000, -0.0013518600000000 ] - [ 0.0018621700000000, 0.0003636400000000, -0.0018163700000000 ] - [ 0.0007441800000000, -0.0024539300000000, -0.0016910300000000 ] - [ -0.0016512700000000, -0.0003172500000000, -0.0014760800000000 ] - [ -0.0002286300000000, -0.0006038600000000, -0.0008124400000000 ] - [ -0.0004162000000000, 0.0004748300000000, -0.0007991400000000 ] - [ 0.0006039700000000, 0.0001137700000000, -0.0008158100000000 ] - [ 0.0001412400000000, 0.0003097500000000, -0.0009525000000000 ] - [ 0.0002031200000000, -0.0002794000000000, -0.0009619500000000 ] - [ -0.0003441000000000, -0.0000361100000000, -0.0009672400000000 ] - [ 0.0005663500000000, -0.0000859300000000, -0.0004869900000000 ] - [ -0.0003255700000000, -0.0004217100000000, -0.0004826100000000 ] - [ -0.0001961000000000, 0.0005101300000000, -0.0004919000000000 ] - [ 0.0001297900000000, -0.0005379900000000, -0.0010763300000000 ] - [ -0.0005470800000000, 0.0001555000000000, -0.0010816500000000 ] - [ 0.0004140400000000, 0.0004010200000000, -0.0010854200000000 ] - [ 0.0015565000000000, 0.0002476800000000, -0.0003926700000000 ] - [ -0.0006515200000000, -0.0012993400000000, -0.0007212200000000 ] - [ -0.0010235300000000, 0.0010795300000000, -0.0006003200000000 ] - [ 0.0016010300000000, -0.0005161100000000, -0.0013647100000000 ] - [ -0.0008829900000000, 0.0007132700000000, -0.0012370100000000 ] - [ 0.0013063900000000, 0.0022302800000000, -0.0011422000000000 ] - [ -0.0002055600000000, -0.0002515600000000, -0.0009516600000000 ] - [ -0.0001149800000000, 0.0002996900000000, -0.0009470900000000 ] - [ 0.0003183000000000, -0.0000501400000000, -0.0009469600000000 ] - [ 0.0005104000000000, 0.0005867700000000, -0.0009576100000000 ] - [ 0.0002569700000000, -0.0007375100000000, -0.0009629000000000 ] - [ -0.0007666600000000, 0.0001441400000000, -0.0009633800000000 ] - [ -0.0002476300000000, -0.0007625400000000, -0.0009412800000000 ] - [ -0.0005377600000000, 0.0005911800000000, -0.0009374900000000 ] - [ 0.0007755200000000, 0.0001685500000000, -0.0009351700000000 ] - [ 0.0002391200000000, 0.0003043400000000, -0.0009479700000000 ] - [ 0.0001869400000000, -0.0003218300000000, -0.0009050800000000 ] - [ -0.0003239300000000, 0.0000430700000000, -0.0009146800000000 ] - [ 0.0005598800000000, -0.0001132800000000, -0.0004114300000000 ] - [ -0.0003615400000000, -0.0003980800000000, -0.0003941300000000 ] - [ -0.0001686100000000, 0.0005167700000000, -0.0003944000000000 ] - [ 0.0001510900000000, -0.0007407000000000, -0.0012460300000000 ] - [ -0.0007607400000000, 0.0002198000000000, -0.0012332100000000 ] - [ 0.0005350400000000, 0.0005727900000000, -0.0012373500000000 ] - [ 0.0005706900000000, 0.0001770700000000, -0.0010804100000000 ] - [ -0.0001338400000000, -0.0005884300000000, -0.0010804400000000 ] - [ -0.0004353300000000, 0.0004026800000000, -0.0010784700000000 ] - [ 0.0003132800000000, -0.0003452100000000, -0.0004514800000000 ] - [ -0.0004654700000000, -0.0000978800000000, -0.0004509600000000 ] - [ 0.0001379300000000, 0.0004422600000000, -0.0004494300000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0304903100000000, -0.0023664400000000, 0.0213754200000000 ] - [ 0.0057155600000000, -0.0162027100000000, -0.0070891900000000 ] - [ 0.0058574800000000, 0.0184003700000000, 0.0169634000000000 ] - [ 0.0005686900000000, 0.0001398300000000, -0.0019339800000000 ] - [ 0.0001499200000000, -0.0000675400000000, -0.0025794500000000 ] - [ 0.0000003600000000, 0.0000011700000000, -0.0026273900000000 ] - [ -0.0002108700000000, -0.0000206800000000, -0.0016323800000000 ] - [ 0.0100415000000000, 0.0120708700000000, -0.0054955200000000 ] - [ 0.0000086300000000, -0.0000010900000000, -0.0022416700000000 ] - [ -0.0004107400000000, 0.0002243300000000, -0.0035662000000000 ] - [ 0.0000037300000000, -0.0000049900000000, -0.0026130000000000 ] - [ -0.0000043700000000, 0.0000044300000000, -0.0023188700000000 ] - [ -0.0075732200000000, -0.0039361300000000, -0.0057442200000000 ] - [ -0.0010197200000000, 0.0066730900000000, -0.0047796600000000 ] - [ 0.0079454300000000, -0.0049584800000000, -0.0068116000000000 ] - [ -0.2342151400000000, -0.0199856600000000, 0.0361022100000000 ] - [ 0.0068558500000000, 0.0153176900000000, 0.0068394700000000 ] - [ 0.0092838600000000, -0.0136091200000000, 0.0064294400000000 ] - [ 0.0023956000000000, -0.0007088300000000, -0.0024378200000000 ] - [ -0.0019317000000000, -0.0003581300000000, -0.0019107400000000 ] - [ -0.0006726900000000, 0.0016294500000000, -0.0016259700000000 ] - [ 0.0003943100000000, 0.0001128200000000, -0.0014980500000000 ] - [ -0.0000911700000000, -0.0004084900000000, -0.0015102400000000 ] - [ -0.0002902200000000, 0.0002768000000000, -0.0015310900000000 ] - [ 0.0002219800000000, -0.0003682500000000, -0.0015874800000000 ] - [ -0.0004268900000000, 0.0000056000000000, -0.0015845700000000 ] - [ 0.0002165000000000, 0.0003837500000000, -0.0015898100000000 ] - [ 0.0006569600000000, -0.0003317300000000, -0.0015887500000000 ] - [ -0.0006161200000000, -0.0004310500000000, -0.0015367700000000 ] - [ -0.0000883600000000, 0.0007500600000000, -0.0015728000000000 ] - [ 0.0000234100000000, 0.0000100900000000, -0.0000871700000000 ] - [ 0.0007106400000000, -0.0017027600000000, 0.0028419500000000 ] - [ -0.0028537000000000, -0.0002340500000000, 0.0015458200000000 ] - [ 0.0000108300000000, 0.0000264000000000, -0.0007480400000000 ] - [ 0.0000005700000000, -0.0000004300000000, -0.0006082700000000 ] - [ -0.0000014600000000, 0.0000014300000000, -0.0006287500000000 ] - [ 0.0045960600000000, 0.0091715400000000, 0.0104497300000000 ] - [ 0.0064594000000000, -0.0079560900000000, 0.0078039100000000 ] - [ -0.0195538100000000, -0.0011655700000000, 0.0157839000000000 ] - [ 0.0008031000000000, -0.0000036300000000, 0.0017675400000000 ] - [ -0.0000191100000000, -0.0007780500000000, 0.0014343900000000 ] - [ -0.0002237200000000, 0.0006230400000000, 0.0021692500000000 ] - [ -0.0247610000000000, -0.0212813800000000, -0.0213430600000000 ] - [ -0.0001703500000000, -0.0050492000000000, 0.0001529600000000 ] - [ -0.0049132100000000, 0.0004546500000000, 0.0007400000000000 ] - [ -0.0176635600000000, -0.0173349800000000, 0.0202283300000000 ] - [ 0.0001455200000000, -0.0060613800000000, -0.0041328500000000 ] - [ -0.0060425800000000, 0.0008410000000000, -0.0047678400000000 ] - [ 0.3581375900000000, 0.0343275100000000, -0.0805928200000000 ] - [ -0.0124674100000000, -0.0194344200000000, -0.0074156700000000 ] - [ -0.0183480500000000, 0.0160327700000000, -0.0074815700000000 ] - [ -0.0233420900000000, 0.0232834500000000, 0.0120579400000000 ] - [ -0.0078507500000000, 0.0000653300000000, -0.0042459400000000 ] - [ 0.0016026600000000, 0.0062154900000000, -0.0036375500000000 ] - [ 0.0049628900000000, 0.0001517200000000, -0.0028478500000000 ] - [ -0.0017980600000000, -0.0053189300000000, -0.0024659100000000 ] - [ -0.0048658000000000, 0.0035147100000000, -0.0032875600000000 ] - [ 0.0004292200000000, 0.0018207500000000, 0.0013031100000000 ] - [ 0.0009890500000000, -0.0009973700000000, 0.0009030700000000 ] - [ -0.0031194700000000, -0.0013132100000000, 0.0022226400000000 ] - [ 0.0000782300000000, 0.0007737900000000, 0.0010859000000000 ] - [ 0.0006210100000000, -0.0004712900000000, 0.0009321800000000 ] - [ -0.0009575600000000, -0.0003342400000000, 0.0013408900000000 ] - [ -0.0014932400000000, -0.0000823500000000, 0.0018602900000000 ] - [ -0.0006838200000000, 0.0020061400000000, 0.0017286200000000 ] - [ 0.0012282200000000, 0.0004858400000000, 0.0015084200000000 ] - [ 0.0001441400000000, 0.0001426600000000, 0.0008091900000000 ] - [ 0.0000620900000000, -0.0001774700000000, 0.0008094400000000 ] - [ -0.0001716300000000, 0.0000452800000000, 0.0008290200000000 ] - [ -0.0005163700000000, -0.0006035600000000, 0.0009235900000000 ] - [ -0.0002630800000000, 0.0007470100000000, 0.0009200300000000 ] - [ 0.0007778900000000, -0.0001481500000000, 0.0009193500000000 ] - [ -0.0006508000000000, -0.0001964000000000, 0.0011188300000000 ] - [ 0.0001388800000000, 0.0006698100000000, 0.0011203400000000 ] - [ 0.0004894400000000, -0.0004610900000000, 0.0011246300000000 ] - [ -0.0003220100000000, 0.0003192700000000, 0.0004598800000000 ] - [ 0.0004285700000000, 0.0001177800000000, 0.0004618100000000 ] - [ -0.0001082900000000, -0.0004271400000000, 0.0004599800000000 ] - [ -0.0014660500000000, 0.0000344700000000, -0.0002477400000000 ] - [ 0.0008417800000000, 0.0010644900000000, 0.0000744300000000 ] - [ 0.0007371500000000, -0.0011420700000000, -0.0000416400000000 ] - [ -0.0014189500000000, 0.0007574600000000, 0.0019869500000000 ] - [ 0.0010068000000000, -0.0009852600000000, 0.0018577700000000 ] - [ -0.0016131700000000, -0.0022066900000000, 0.0017713400000000 ] - [ 0.0002471900000000, 0.0007179900000000, 0.0009437600000000 ] - [ 0.0004960400000000, -0.0005716900000000, 0.0009392100000000 ] - [ -0.0007420800000000, -0.0001465500000000, 0.0009358500000000 ] - [ -0.0001256100000000, -0.0003144200000000, 0.0009583400000000 ] - [ -0.0002124300000000, 0.0002664200000000, 0.0009642500000000 ] - [ 0.0003393300000000, 0.0000482500000000, 0.0009654700000000 ] - [ 0.0001834300000000, 0.0002925200000000, 0.0009739600000000 ] - [ 0.0001598000000000, -0.0003005200000000, 0.0009728200000000 ] - [ -0.0003367500000000, 0.0000125400000000, 0.0009689400000000 ] - [ -0.0005913200000000, -0.0005954200000000, 0.0009321700000000 ] - [ -0.0002619200000000, 0.0007725300000000, 0.0008842800000000 ] - [ 0.0007519800000000, -0.0001996300000000, 0.0008970800000000 ] - [ -0.0006630000000000, -0.0001644700000000, 0.0010274400000000 ] - [ 0.0001842000000000, 0.0006469200000000, 0.0010121100000000 ] - [ 0.0004601100000000, -0.0004789400000000, 0.0010101200000000 ] - [ -0.0003468200000000, 0.0005139200000000, 0.0006096400000000 ] - [ 0.0006590700000000, 0.0000600300000000, 0.0005974600000000 ] - [ -0.0002272700000000, -0.0006078400000000, 0.0005961700000000 ] - [ -0.0004691300000000, 0.0000955400000000, 0.0004543300000000 ] - [ 0.0003128800000000, 0.0003492300000000, 0.0004513400000000 ] - [ 0.0001497500000000, -0.0004474100000000, 0.0004523400000000 ] - [ -0.0001264700000000, 0.0005631500000000, 0.0010726800000000 ] - [ 0.0005540200000000, -0.0001709400000000, 0.0010736800000000 ] - [ -0.0004359300000000, -0.0004088700000000, 0.0010766500000000 ]- atom: 49 displacement: [ -0.0049999999906269, 0.0086602540432560, 0.0000000000000000 ] forces: - [ -0.0125117900000000, 0.0076803600000000, 0.0087377200000000 ] - [ 0.0047925100000000, -0.0131304900000000, -0.0076659700000000 ] - [ 0.0008873100000000, 0.0037668600000000, 0.0047377500000000 ] - [ 0.0008528500000000, -0.0004604800000000, -0.0006775300000000 ] - [ 0.0002064000000000, -0.0000943200000000, -0.0011642300000000 ] - [ -0.0000021600000000, 0.0000003600000000, -0.0012051000000000 ] - [ -0.0000968100000000, 0.0002162600000000, -0.0008507200000000 ] - [ 0.0015613800000000, 0.0010002900000000, 0.0007455400000000 ] - [ -0.0000019100000000, -0.0000182200000000, -0.0009179900000000 ] - [ -0.0001025900000000, 0.0012845600000000, -0.0015596800000000 ] - [ 0.0000023500000000, -0.0000036300000000, -0.0012128300000000 ] - [ -0.0000018400000000, 0.0000060700000000, -0.0009390500000000 ] - [ -0.0045082100000000, -0.0029647700000000, -0.0052439600000000 ] - [ 0.0004605300000000, 0.0004135500000000, 0.0005185000000000 ] - [ 0.0028283500000000, -0.0010671000000000, -0.0027382000000000 ] - [ -0.0975492500000000, 0.0176162500000000, 0.0146477600000000 ] - [ 0.0027797900000000, 0.0015904300000000, 0.0026630800000000 ] - [ 0.0039834400000000, -0.0090812700000000, 0.0032422800000000 ] - [ 0.0008033500000000, 0.0009931900000000, -0.0016380400000000 ] - [ -0.0000123800000000, -0.0005903700000000, -0.0007392600000000 ] - [ -0.0012480300000000, -0.0000330700000000, -0.0018847800000000 ] - [ 0.0001682100000000, 0.0001403500000000, -0.0006611200000000 ] - [ 0.0000502400000000, -0.0002472900000000, -0.0006567500000000 ] - [ -0.0002232800000000, 0.0000778200000000, -0.0006708000000000 ] - [ 0.0000307000000000, -0.0002752200000000, -0.0006915000000000 ] - [ -0.0002494800000000, 0.0001224300000000, -0.0006915400000000 ] - [ 0.0002283300000000, 0.0001723300000000, -0.0006959000000000 ] - [ 0.0003978900000000, -0.0001268100000000, -0.0007201400000000 ] - [ -0.0002826300000000, -0.0002419600000000, -0.0006679400000000 ] - [ -0.0001995900000000, 0.0003459900000000, -0.0006639200000000 ] - [ -0.0000482700000000, -0.0000757300000000, -0.0001172400000000 ] - [ 0.0008973400000000, -0.0014554300000000, 0.0019182800000000 ] - [ -0.0012311000000000, 0.0011396700000000, 0.0006470500000000 ] - [ -0.0000121100000000, -0.0000037800000000, -0.0002315300000000 ] - [ 0.0000010700000000, -0.0000009000000000, -0.0002690300000000 ] - [ 0.0000004200000000, 0.0000043500000000, -0.0002718300000000 ] - [ 0.0006040600000000, 0.0047881500000000, 0.0091647500000000 ] - [ 0.0034005900000000, -0.0011269100000000, -0.0021760400000000 ] - [ -0.0078020500000000, -0.0006056900000000, 0.0061841600000000 ] - [ 0.0003382500000000, -0.0004761400000000, 0.0017958400000000 ] - [ 0.0003264300000000, -0.0008173200000000, -0.0008396000000000 ] - [ -0.0001159900000000, 0.0000767500000000, 0.0009820000000000 ] - [ -0.0039591500000000, -0.0106745100000000, -0.0064482800000000 ] - [ -0.0002001500000000, -0.0001537600000000, -0.0006356500000000 ] - [ -0.0017778800000000, 0.0012823500000000, 0.0003678300000000 ] - [ 0.0029111600000000, -0.0066762500000000, 0.0013473600000000 ] - [ -0.0001851400000000, -0.0006116400000000, -0.0008930200000000 ] - [ -0.0018944500000000, 0.0009185000000000, -0.0020443500000000 ] - [ 0.1471037600000000, -0.0180767300000000, -0.0307406400000000 ] - [ -0.0002409000000000, -0.0051865900000000, -0.0031799300000000 ] - [ -0.0121020000000000, 0.0072727600000000, -0.0025181100000000 ] - [ -0.0238974500000000, 0.0130242800000000, 0.0106749600000000 ] - [ -0.0040443000000000, 0.0017470900000000, -0.0021447600000000 ] - [ 0.0011943900000000, 0.0047865800000000, -0.0023284100000000 ] - [ 0.0024942300000000, 0.0004633600000000, -0.0009196100000000 ] - [ -0.0002728000000000, -0.0007353200000000, -0.0008996200000000 ] - [ -0.0016658900000000, 0.0012733300000000, -0.0009604700000000 ] - [ 0.0000269200000000, 0.0018171800000000, 0.0012610300000000 ] - [ -0.0002087600000000, -0.0001261200000000, -0.0000817900000000 ] - [ -0.0013611300000000, -0.0006571400000000, 0.0009945600000000 ] - [ 0.0000894400000000, 0.0003241100000000, 0.0005960900000000 ] - [ 0.0002031300000000, -0.0001618100000000, 0.0003402500000000 ] - [ -0.0004775600000000, -0.0000539700000000, 0.0008566200000000 ] - [ -0.0010944400000000, -0.0006518400000000, 0.0020072700000000 ] - [ -0.0010593500000000, 0.0021931900000000, 0.0016304400000000 ] - [ 0.0010108700000000, 0.0006858100000000, 0.0019720700000000 ] - [ 0.0000433000000000, -0.0000532300000000, 0.0003671500000000 ] - [ -0.0000574100000000, -0.0000181300000000, 0.0003705200000000 ] - [ 0.0000314200000000, 0.0000382000000000, 0.0003747000000000 ] - [ -0.0003351600000000, -0.0003478400000000, 0.0004018400000000 ] - [ -0.0001270600000000, 0.0004588100000000, 0.0003856300000000 ] - [ 0.0004651900000000, -0.0001200300000000, 0.0003913100000000 ] - [ -0.0003230700000000, -0.0001580300000000, 0.0006790300000000 ] - [ 0.0000060800000000, 0.0003915100000000, 0.0006899100000000 ] - [ 0.0003014900000000, -0.0002009200000000, 0.0006907300000000 ] - [ -0.0002006100000000, 0.0000941100000000, 0.0000203000000000 ] - [ 0.0001644900000000, 0.0001298000000000, 0.0000183500000000 ] - [ 0.0000319700000000, -0.0002089500000000, 0.0000176800000000 ] - [ -0.0006123300000000, -0.0000965600000000, -0.0001737700000000 ] - [ 0.0002421400000000, 0.0003925200000000, -0.0002262000000000 ] - [ 0.0004589500000000, -0.0005506900000000, 0.0000782200000000 ] - [ 0.0000252800000000, -0.0003079500000000, 0.0003402700000000 ] - [ -0.0002156200000000, -0.0001151600000000, 0.0004069400000000 ] - [ 0.0001659100000000, 0.0002233700000000, 0.0003688800000000 ] - [ 0.0001204000000000, 0.0004485900000000, 0.0004101400000000 ] - [ 0.0003269400000000, -0.0003333400000000, 0.0004173600000000 ] - [ -0.0004463000000000, -0.0001183200000000, 0.0004092400000000 ] - [ 0.0000568100000000, -0.0000591200000000, 0.0004203800000000 ] - [ -0.0000734800000000, -0.0000212800000000, 0.0004109500000000 ] - [ 0.0000247100000000, 0.0000752000000000, 0.0004215200000000 ] - [ 0.0000590200000000, -0.0000126700000000, 0.0004209900000000 ] - [ -0.0000351700000000, -0.0000529500000000, 0.0004330600000000 ] - [ -0.0000195100000000, 0.0000620600000000, 0.0004358500000000 ] - [ -0.0003855100000000, -0.0002931100000000, 0.0004054900000000 ] - [ -0.0001712300000000, 0.0004579400000000, 0.0003727800000000 ] - [ 0.0004300800000000, -0.0000876900000000, 0.0003803700000000 ] - [ -0.0003016200000000, -0.0001411300000000, 0.0006268700000000 ] - [ 0.0000290100000000, 0.0003415400000000, 0.0006366800000000 ] - [ 0.0002817200000000, -0.0001731100000000, 0.0006099800000000 ] - [ -0.0002191100000000, 0.0001193300000000, 0.0000879100000000 ] - [ 0.0002405400000000, 0.0000046000000000, 0.0000844200000000 ] - [ 0.0000381300000000, -0.0003258500000000, 0.0000359200000000 ] - [ -0.0001715900000000, 0.0001198700000000, 0.0000217800000000 ] - [ 0.0001891900000000, 0.0000901500000000, 0.0000220400000000 ] - [ -0.0000181200000000, -0.0002063600000000, 0.0000239300000000 ] - [ -0.0000045300000000, 0.0003126000000000, 0.0006448800000000 ] - [ 0.0002637500000000, -0.0001512000000000, 0.0006415900000000 ] - [ -0.0002739600000000, -0.0001685900000000, 0.0006480700000000 ]- atom: 49 displacement: [ 0.0049999999906269, -0.0086602540432560, 0.0000000000000000 ] forces: - [ 0.0126001700000000, -0.0074430600000000, -0.0086303900000000 ] - [ -0.0047518800000000, 0.0130564000000000, 0.0073344600000000 ] - [ -0.0008914500000000, -0.0037971400000000, -0.0050179000000000 ] - [ -0.0008564300000000, 0.0004654300000000, 0.0009407100000000 ] - [ -0.0002054100000000, 0.0000892700000000, 0.0014275900000000 ] - [ 0.0000034200000000, -0.0000014000000000, 0.0009335200000000 ] - [ 0.0000955700000000, -0.0002096200000000, 0.0005758800000000 ] - [ -0.0015850000000000, -0.0010288800000000, -0.0004469000000000 ] - [ -0.0000012700000000, 0.0000177400000000, 0.0011850000000000 ] - [ 0.0001000900000000, -0.0012941700000000, 0.0012820400000000 ] - [ -0.0000014200000000, 0.0000016800000000, 0.0009365300000000 ] - [ 0.0000010700000000, 0.0000003200000000, 0.0012061300000000 ] - [ 0.0041459600000000, 0.0028185200000000, 0.0052649200000000 ] - [ -0.0003944700000000, 0.0000403500000000, -0.0005340700000000 ] - [ -0.0024815000000000, 0.0008064600000000, 0.0027325200000000 ] - [ 0.0963953500000000, -0.0182560900000000, -0.0143493900000000 ] - [ -0.0025331800000000, -0.0019740600000000, -0.0026529100000000 ] - [ -0.0044586100000000, 0.0090382200000000, -0.0032243300000000 ] - [ -0.0007420000000000, -0.0013883200000000, 0.0016124700000000 ] - [ -0.0003714000000000, 0.0007511800000000, 0.0007227400000000 ] - [ 0.0015633100000000, 0.0003136700000000, 0.0018571300000000 ] - [ -0.0002284100000000, 0.0002726800000000, 0.0006688600000000 ] - [ 0.0003424100000000, 0.0000820100000000, 0.0006593200000000 ] - [ -0.0001066400000000, -0.0003643500000000, 0.0006807100000000 ] - [ -0.0002551600000000, -0.0001170800000000, 0.0006891200000000 ] - [ 0.0000318700000000, 0.0002869700000000, 0.0006940200000000 ] - [ 0.0002326200000000, -0.0001553500000000, 0.0006880400000000 ] - [ -0.0000092700000000, 0.0002770000000000, 0.0007054900000000 ] - [ 0.0001961300000000, -0.0001881000000000, 0.0006495400000000 ] - [ -0.0001391800000000, -0.0000871200000000, 0.0006541000000000 ] - [ 0.0000481600000000, 0.0000761200000000, 0.0001155400000000 ] - [ -0.0008927600000000, 0.0014517900000000, -0.0019056300000000 ] - [ 0.0012304300000000, -0.0011302200000000, -0.0006381200000000 ] - [ 0.0000121900000000, 0.0000035800000000, 0.0002312500000000 ] - [ -0.0000005500000000, 0.0000004200000000, 0.0002676100000000 ] - [ -0.0000010000000000, -0.0000040500000000, 0.0002703200000000 ] - [ -0.0005438200000000, -0.0043334500000000, -0.0092610200000000 ] - [ -0.0029987700000000, 0.0007957200000000, 0.0021699100000000 ] - [ 0.0073698600000000, 0.0004160100000000, -0.0062027900000000 ] - [ 0.0000183000000000, 0.0007775500000000, -0.0017899200000000 ] - [ -0.0002505500000000, 0.0003661500000000, 0.0008702300000000 ] - [ -0.0003210400000000, 0.0000840900000000, -0.0009692400000000 ] - [ 0.0039324900000000, 0.0101634400000000, 0.0064399800000000 ] - [ -0.0001943000000000, 0.0004302300000000, 0.0006369300000000 ] - [ 0.0022240100000000, -0.0010804200000000, -0.0003761900000000 ] - [ -0.0032478300000000, 0.0064060500000000, -0.0013654600000000 ] - [ 0.0001355700000000, 0.0010869500000000, 0.0008868700000000 ] - [ 0.0023382300000000, -0.0011100900000000, 0.0020454100000000 ] - [ -0.1455864600000000, 0.0185715200000000, 0.0311628000000000 ] - [ 0.0000159100000000, 0.0053854100000000, 0.0037963400000000 ] - [ 0.0124807200000000, -0.0072188500000000, 0.0031221800000000 ] - [ 0.0232120900000000, -0.0130248300000000, -0.0111178500000000 ] - [ 0.0039082500000000, -0.0014745900000000, 0.0015087800000000 ] - [ -0.0008852300000000, -0.0048030300000000, 0.0016952300000000 ] - [ -0.0023901100000000, -0.0001816500000000, 0.0003105900000000 ] - [ 0.0004464100000000, 0.0004686600000000, 0.0002823100000000 ] - [ 0.0013801600000000, -0.0013170700000000, 0.0003531400000000 ] - [ 0.0001656300000000, -0.0015941800000000, -0.0006344300000000 ] - [ 0.0003220300000000, -0.0001579600000000, 0.0007180100000000 ] - [ 0.0010548000000000, 0.0006990800000000, -0.0003636300000000 ] - [ -0.0000100200000000, 0.0001343500000000, -0.0006057700000000 ] - [ 0.0001529600000000, -0.0001354600000000, -0.0003526000000000 ] - [ 0.0000354400000000, -0.0001049900000000, -0.0008607300000000 ] - [ 0.0014608000000000, 0.0009322400000000, -0.0019540500000000 ] - [ 0.0011099500000000, -0.0026483700000000, -0.0015712000000000 ] - [ -0.0014449800000000, -0.0005047300000000, -0.0019274600000000 ] - [ -0.0001265000000000, -0.0004080700000000, -0.0003618700000000 ] - [ -0.0002989000000000, 0.0003100800000000, -0.0003466600000000 ] - [ 0.0004039800000000, 0.0001227300000000, -0.0003565900000000 ] - [ -0.0000435700000000, 0.0000490000000000, -0.0004268600000000 ] - [ 0.0000666400000000, 0.0000117600000000, -0.0004290200000000 ] - [ -0.0000209600000000, -0.0000635200000000, -0.0004293900000000 ] - [ 0.0002358000000000, -0.0001242600000000, -0.0000485900000000 ] - [ -0.0001908400000000, -0.0001368800000000, -0.0000523600000000 ] - [ -0.0000079300000000, 0.0002521800000000, -0.0000594300000000 ] - [ 0.0000081300000000, -0.0003130800000000, -0.0006290200000000 ] - [ -0.0002842100000000, 0.0001436900000000, -0.0006332000000000 ] - [ 0.0002728500000000, 0.0001780400000000, -0.0006331900000000 ] - [ 0.0007070900000000, 0.0003777200000000, -0.0004558600000000 ] - [ -0.0000557700000000, -0.0006392900000000, -0.0004064900000000 ] - [ -0.0007421500000000, 0.0004889000000000, -0.0007041700000000 ] - [ 0.0001655900000000, 0.0005337400000000, 0.0002658800000000 ] - [ 0.0003252300000000, -0.0001551500000000, 0.0002022300000000 ] - [ -0.0004560200000000, -0.0001746000000000, 0.0002409000000000 ] - [ -0.0000805100000000, 0.0000201800000000, -0.0004212100000000 ] - [ 0.0000587300000000, 0.0000513500000000, -0.0004140600000000 ] - [ 0.0000158000000000, -0.0000787000000000, -0.0004131400000000 ] - [ 0.0003295000000000, 0.0003265900000000, -0.0004043700000000 ] - [ 0.0001223400000000, -0.0004533700000000, -0.0004128300000000 ] - [ -0.0004538000000000, 0.0001166100000000, -0.0004158800000000 ] - [ -0.0001282800000000, -0.0004643500000000, -0.0003947800000000 ] - [ -0.0003438800000000, 0.0003455200000000, -0.0003938900000000 ] - [ 0.0004579000000000, 0.0001182600000000, -0.0003973200000000 ] - [ 0.0000262000000000, -0.0000145300000000, -0.0004039600000000 ] - [ 0.0000915200000000, 0.0000028200000000, -0.0003853500000000 ] - [ 0.0000061200000000, -0.0000720700000000, -0.0003927100000000 ] - [ 0.0002081700000000, -0.0001368200000000, -0.0000139200000000 ] - [ -0.0002072000000000, -0.0000927900000000, -0.0000188700000000 ] - [ 0.0000103600000000, 0.0002093900000000, 0.0000039800000000 ] - [ 0.0000172900000000, -0.0003276900000000, -0.0007145600000000 ] - [ -0.0003342700000000, 0.0002763700000000, -0.0007130400000000 ] - [ 0.0002672900000000, 0.0002840800000000, -0.0006680000000000 ] - [ 0.0002806000000000, 0.0001554400000000, -0.0006443500000000 ] - [ -0.0000064700000000, -0.0003195800000000, -0.0006435400000000 ] - [ -0.0002668700000000, 0.0001572600000000, -0.0006410900000000 ] - [ 0.0001864000000000, -0.0000812800000000, -0.0000208800000000 ] - [ -0.0001755900000000, -0.0001189900000000, -0.0000236500000000 ] - [ -0.0000220700000000, 0.0002046500000000, -0.0000212100000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0226851900000000, -0.0022926500000000, 0.0345650700000000 ] - [ 0.0031688700000000, -0.0062620500000000, 0.0013376800000000 ] - [ -0.0002144700000000, -0.0008492700000000, 0.0071679300000000 ] - [ -0.0001240500000000, -0.0001036100000000, -0.0029479800000000 ] - [ 0.0001926700000000, 0.0000451300000000, -0.0033047700000000 ] - [ -0.0000017200000000, -0.0000003900000000, -0.0037891900000000 ] - [ -0.0003139400000000, 0.0000015900000000, -0.0043039300000000 ] - [ 0.0079405500000000, 0.0088091200000000, -0.0033392100000000 ] - [ -0.0000058500000000, -0.0000018900000000, -0.0034763700000000 ] - [ 0.0003271700000000, -0.0002637900000000, -0.0045371700000000 ] - [ 0.0000009200000000, 0.0000019100000000, -0.0037889800000000 ] - [ -0.0000038500000000, 0.0000045000000000, -0.0035429500000000 ] - [ -0.0044310800000000, -0.0039526600000000, -0.0060530800000000 ] - [ -0.0021659600000000, 0.0056308700000000, -0.0054816400000000 ] - [ 0.0036246100000000, -0.0017963100000000, -0.0034724600000000 ] - [ -0.0168464900000000, -0.0007075400000000, 0.0393793200000000 ] - [ 0.0031574300000000, 0.0049033000000000, 0.0083163100000000 ] - [ 0.0017458300000000, -0.0046394200000000, 0.0084473700000000 ] - [ 0.0002845400000000, -0.0013308200000000, -0.0013067100000000 ] - [ -0.0012196000000000, 0.0013927400000000, -0.0018457700000000 ] - [ 0.0005574600000000, -0.0000195900000000, -0.0017437200000000 ] - [ 0.0003852200000000, -0.0001184000000000, -0.0023744300000000 ] - [ -0.0002894300000000, -0.0002936100000000, -0.0023912100000000 ] - [ -0.0000800400000000, 0.0003851400000000, -0.0024084400000000 ] - [ 0.0003792800000000, -0.0004743800000000, -0.0023543000000000 ] - [ -0.0005964300000000, -0.0000794400000000, -0.0023513900000000 ] - [ 0.0002279400000000, 0.0005735800000000, -0.0023579800000000 ] - [ 0.0007693000000000, -0.0003703900000000, -0.0023071600000000 ] - [ -0.0007657400000000, -0.0004798600000000, -0.0023235200000000 ] - [ -0.0000323700000000, 0.0008570100000000, -0.0023020500000000 ] - [ -0.0000198800000000, 0.0000253100000000, -0.0006115400000000 ] - [ -0.0001153700000000, -0.0002650000000000, 0.0025473200000000 ] - [ -0.0002934700000000, -0.0000177400000000, 0.0035569300000000 ] - [ 0.0000145100000000, 0.0000068900000000, -0.0008740300000000 ] - [ 0.0000011500000000, -0.0000003200000000, -0.0008874500000000 ] - [ 0.0000016100000000, -0.0000006100000000, -0.0009137500000000 ] - [ -0.0009007200000000, 0.0074828600000000, 0.0091838400000000 ] - [ 0.0015336300000000, -0.0090622200000000, 0.0094427500000000 ] - [ -0.0098475800000000, -0.0006693000000000, 0.0081020700000000 ] - [ 0.0002391600000000, -0.0002839200000000, 0.0019965700000000 ] - [ -0.0003395400000000, 0.0001481700000000, 0.0026635000000000 ] - [ -0.0000861700000000, 0.0002545300000000, 0.0015030400000000 ] - [ 0.0063480000000000, 0.0002726300000000, -0.0080389500000000 ] - [ -0.0016290800000000, 0.0012004800000000, -0.0038666900000000 ] - [ 0.0019430700000000, 0.0009176200000000, -0.0035845100000000 ] - [ -0.0232835600000000, -0.0141428700000000, 0.0103849900000000 ] - [ 0.0007005400000000, -0.0038185600000000, -0.0041743200000000 ] - [ -0.0041817900000000, -0.0000946000000000, -0.0045411000000000 ] - [ 0.0791501100000000, 0.0103502000000000, -0.0792565400000000 ] - [ -0.0029142800000000, -0.0072828000000000, -0.0079613100000000 ] - [ -0.0041482300000000, 0.0065136100000000, -0.0079625800000000 ] - [ -0.0109579500000000, 0.0077644200000000, -0.0032129400000000 ] - [ -0.0039760100000000, 0.0002994200000000, -0.0035669300000000 ] - [ 0.0014565600000000, 0.0030487700000000, -0.0035641200000000 ] - [ 0.0025692400000000, 0.0008947700000000, -0.0009264600000000 ] - [ -0.0005605700000000, -0.0031558100000000, -0.0011295200000000 ] - [ -0.0016966300000000, 0.0015572600000000, -0.0011234500000000 ] - [ 0.0000591800000000, 0.0020213400000000, 0.0014269000000000 ] - [ 0.0015900100000000, -0.0009128200000000, 0.0014362000000000 ] - [ -0.0015420300000000, -0.0008561300000000, 0.0013940100000000 ] - [ 0.0003571100000000, 0.0009344400000000, 0.0010659600000000 ] - [ 0.0006318100000000, -0.0008860300000000, 0.0011413200000000 ] - [ -0.0012914600000000, -0.0001450700000000, 0.0015006600000000 ] - [ -0.0000264100000000, 0.0006516000000000, -0.0000142700000000 ] - [ 0.0001256400000000, -0.0006249400000000, 0.0001253800000000 ] - [ -0.0009193400000000, 0.0010393100000000, 0.0003639800000000 ] - [ 0.0003575600000000, 0.0005753000000000, 0.0014980300000000 ] - [ 0.0003426500000000, -0.0005731200000000, 0.0015004900000000 ] - [ -0.0006420800000000, 0.0000051100000000, 0.0015072800000000 ] - [ -0.0006477700000000, -0.0008048900000000, 0.0014089500000000 ] - [ -0.0003725600000000, 0.0009638800000000, 0.0014059600000000 ] - [ 0.0010236000000000, -0.0001597900000000, 0.0014124900000000 ] - [ -0.0007703900000000, -0.0001871200000000, 0.0014077800000000 ] - [ 0.0002083900000000, 0.0007593900000000, 0.0014142300000000 ] - [ 0.0005205100000000, -0.0005669000000000, 0.0014112500000000 ] - [ -0.0004174000000000, 0.0005806000000000, 0.0008236100000000 ] - [ 0.0007113600000000, 0.0000691800000000, 0.0008257800000000 ] - [ -0.0002929800000000, -0.0006473400000000, 0.0008241900000000 ] - [ -0.0000223500000000, 0.0002653800000000, 0.0008632700000000 ] - [ 0.0004846100000000, -0.0000319100000000, 0.0011189400000000 ] - [ 0.0001611100000000, -0.0003091000000000, 0.0011209900000000 ] - [ -0.0008517300000000, 0.0007089700000000, 0.0014169000000000 ] - [ 0.0006392800000000, -0.0009350600000000, 0.0014278300000000 ] - [ -0.0013888900000000, -0.0014799900000000, 0.0013806800000000 ] - [ 0.0003624900000000, 0.0009650100000000, 0.0014128600000000 ] - [ 0.0006545700000000, -0.0007959100000000, 0.0014080700000000 ] - [ -0.0010114500000000, -0.0001712400000000, 0.0014030800000000 ] - [ -0.0002753000000000, -0.0005241900000000, 0.0014148700000000 ] - [ -0.0003176500000000, 0.0005017300000000, 0.0014171000000000 ] - [ 0.0005986700000000, 0.0000244200000000, 0.0014260400000000 ] - [ 0.0002955700000000, 0.0005219500000000, 0.0014215100000000 ] - [ 0.0003066900000000, -0.0005212000000000, 0.0014292600000000 ] - [ -0.0006001500000000, -0.0000050200000000, 0.0014199200000000 ] - [ -0.0006475900000000, -0.0007602500000000, 0.0013261500000000 ] - [ -0.0003016500000000, 0.0009349200000000, 0.0013073800000000 ] - [ 0.0009736900000000, -0.0001768100000000, 0.0013075300000000 ] - [ -0.0008515200000000, -0.0001835900000000, 0.0013968900000000 ] - [ 0.0002857900000000, 0.0008467500000000, 0.0014040100000000 ] - [ 0.0005768400000000, -0.0006565300000000, 0.0014011500000000 ] - [ -0.0005010600000000, 0.0007313600000000, 0.0009261400000000 ] - [ 0.0008598700000000, 0.0000728600000000, 0.0009517000000000 ] - [ -0.0004108500000000, -0.0007542200000000, 0.0009309200000000 ] - [ -0.0007160700000000, 0.0000795200000000, 0.0008207300000000 ] - [ 0.0004228400000000, 0.0005719800000000, 0.0008166900000000 ] - [ 0.0002866800000000, -0.0006525300000000, 0.0008184100000000 ] - [ -0.0002371700000000, 0.0007955300000000, 0.0014434200000000 ] - [ 0.0008087600000000, -0.0001917100000000, 0.0014442000000000 ] - [ -0.0005817900000000, -0.0006190700000000, 0.0014491200000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0240751700000000, 0.0024679400000000, -0.0349515200000000 ] - [ -0.0031889200000000, 0.0063358900000000, -0.0015420200000000 ] - [ 0.0001862400000000, 0.0007457400000000, -0.0075585900000000 ] - [ 0.0001283100000000, 0.0001098300000000, 0.0032237800000000 ] - [ -0.0001934900000000, -0.0000510800000000, 0.0035869200000000 ] - [ -0.0000003200000000, -0.0000031300000000, 0.0035353900000000 ] - [ 0.0003115300000000, 0.0000017300000000, 0.0040381200000000 ] - [ -0.0079536500000000, -0.0088363500000000, 0.0036365800000000 ] - [ 0.0000024900000000, -0.0000048700000000, 0.0037528900000000 ] - [ -0.0003307400000000, 0.0002664900000000, 0.0042903100000000 ] - [ 0.0000058600000000, -0.0000000800000000, 0.0035308500000000 ] - [ 0.0000018000000000, 0.0000010300000000, 0.0038219500000000 ] - [ 0.0041105900000000, 0.0038378500000000, 0.0061119200000000 ] - [ 0.0022765100000000, -0.0052516100000000, 0.0055334200000000 ] - [ -0.0033286700000000, 0.0015577900000000, 0.0034844000000000 ] - [ 0.0175748400000000, 0.0011610200000000, -0.0397083800000000 ] - [ -0.0029719500000000, -0.0053561200000000, -0.0083284400000000 ] - [ -0.0022343500000000, 0.0046526700000000, -0.0084485500000000 ] - [ -0.0002349100000000, 0.0009151600000000, 0.0013118800000000 ] - [ 0.0008269600000000, -0.0012131800000000, 0.0018520500000000 ] - [ -0.0002176100000000, 0.0002954600000000, 0.0017401200000000 ] - [ -0.0004503200000000, 0.0005278800000000, 0.0023935400000000 ] - [ 0.0006857400000000, 0.0001305200000000, 0.0024018900000000 ] - [ -0.0002494200000000, -0.0006747800000000, 0.0024262500000000 ] - [ -0.0006044400000000, 0.0000850700000000, 0.0023622500000000 ] - [ 0.0003782300000000, 0.0004937200000000, 0.0023637600000000 ] - [ 0.0002334000000000, -0.0005584100000000, 0.0023601200000000 ] - [ -0.0003853100000000, 0.0005244300000000, 0.0023029600000000 ] - [ 0.0006864600000000, 0.0000488500000000, 0.0023185800000000 ] - [ -0.0003082000000000, -0.0006038300000000, 0.0023056000000000 ] - [ 0.0000195600000000, -0.0000264000000000, 0.0006101600000000 ] - [ 0.0001125500000000, 0.0002734300000000, -0.0025675500000000 ] - [ 0.0004380600000000, 0.0000390200000000, -0.0033808400000000 ] - [ -0.0000144100000000, -0.0000070000000000, 0.0008767700000000 ] - [ -0.0000003700000000, -0.0000002400000000, 0.0008897100000000 ] - [ -0.0000020800000000, 0.0000012500000000, 0.0009165700000000 ] - [ 0.0009825000000000, -0.0071323300000000, -0.0093486800000000 ] - [ -0.0011811600000000, 0.0089042700000000, -0.0096146700000000 ] - [ 0.0094970300000000, 0.0005104100000000, -0.0081852000000000 ] - [ 0.0001113700000000, 0.0005813000000000, -0.0019977600000000 ] - [ 0.0004216900000000, -0.0006042100000000, -0.0026730500000000 ] - [ -0.0003442100000000, -0.0000995200000000, -0.0015003900000000 ] - [ -0.0063284000000000, -0.0006659300000000, 0.0081512400000000 ] - [ 0.0012506600000000, -0.0009086600000000, 0.0038761600000000 ] - [ -0.0015055800000000, -0.0007130000000000, 0.0035992700000000 ] - [ 0.0227120600000000, 0.0137473600000000, -0.0103540600000000 ] - [ -0.0007434600000000, 0.0043033700000000, 0.0041764600000000 ] - [ 0.0046195500000000, -0.0001015400000000, 0.0045360100000000 ] - [ -0.0812638100000000, -0.0107628400000000, 0.0808769100000000 ] - [ 0.0027262100000000, 0.0075549300000000, 0.0086323600000000 ] - [ 0.0044224600000000, -0.0064980900000000, 0.0086312500000000 ] - [ 0.0108358800000000, -0.0080557700000000, 0.0024750500000000 ] - [ 0.0039080100000000, -0.0000333200000000, 0.0029529200000000 ] - [ -0.0011686100000000, -0.0031078300000000, 0.0029432800000000 ] - [ -0.0025036900000000, -0.0006195800000000, 0.0003305100000000 ] - [ 0.0007522700000000, 0.0029582900000000, 0.0005269100000000 ] - [ 0.0014327200000000, -0.0016156900000000, 0.0005327200000000 ] - [ 0.0001308000000000, -0.0018137100000000, -0.0008037500000000 ] - [ -0.0015056700000000, 0.0006400600000000, -0.0008076400000000 ] - [ 0.0012488100000000, 0.0009022500000000, -0.0007570000000000 ] - [ -0.0002766200000000, -0.0004798700000000, -0.0010816700000000 ] - [ -0.0002780700000000, 0.0005897100000000, -0.0011618500000000 ] - [ 0.0008629700000000, -0.0000158900000000, -0.0015281000000000 ] - [ 0.0004126800000000, -0.0003524800000000, 0.0000281600000000 ] - [ -0.0000558300000000, 0.0001365800000000, -0.0001068500000000 ] - [ 0.0004638800000000, -0.0008524800000000, -0.0003356000000000 ] - [ -0.0004330700000000, -0.0010299400000000, -0.0014819800000000 ] - [ -0.0006991200000000, 0.0008715500000000, -0.0014912400000000 ] - [ 0.0010774900000000, 0.0001539700000000, -0.0014967800000000 ] - [ 0.0002750300000000, 0.0005194800000000, -0.0014540100000000 ] - [ 0.0003093500000000, -0.0004943900000000, -0.0014463000000000 ] - [ -0.0005848800000000, -0.0000230400000000, -0.0014554400000000 ] - [ 0.0006717800000000, -0.0000957100000000, -0.0007779000000000 ] - [ -0.0003980600000000, -0.0005159400000000, -0.0007816800000000 ] - [ -0.0002323100000000, 0.0006235000000000, -0.0007822100000000 ] - [ 0.0002337500000000, -0.0008216000000000, -0.0014419600000000 ] - [ -0.0008252100000000, 0.0002025900000000, -0.0014448300000000 ] - [ 0.0005998300000000, 0.0006201300000000, -0.0014464900000000 ] - [ 0.0001222700000000, 0.0000183800000000, -0.0014972700000000 ] - [ -0.0002992400000000, -0.0002232100000000, -0.0017571100000000 ] - [ -0.0004574300000000, 0.0002636000000000, -0.0017576200000000 ] - [ 0.0010444300000000, -0.0004798000000000, -0.0008126000000000 ] - [ -0.0005284800000000, 0.0006634100000000, -0.0008184200000000 ] - [ 0.0010827600000000, 0.0015111700000000, -0.0007657000000000 ] - [ -0.0003169600000000, -0.0004945500000000, -0.0014151300000000 ] - [ -0.0002740600000000, 0.0005250900000000, -0.0014226200000000 ] - [ 0.0005909900000000, -0.0000250500000000, -0.0014195800000000 ] - [ 0.0006623100000000, 0.0008051000000000, -0.0014237300000000 ] - [ 0.0003610900000000, -0.0009731900000000, -0.0014121300000000 ] - [ -0.0010234800000000, 0.0001716800000000, -0.0014154300000000 ] - [ -0.0003648200000000, -0.0009989900000000, -0.0013994100000000 ] - [ -0.0006867700000000, 0.0008117000000000, -0.0013907700000000 ] - [ 0.0010449400000000, 0.0001862000000000, -0.0013918600000000 ] - [ 0.0002924700000000, 0.0004601100000000, -0.0013352800000000 ] - [ 0.0002245100000000, -0.0004853000000000, -0.0013316400000000 ] - [ -0.0005409800000000, 0.0000193500000000, -0.0013229600000000 ] - [ 0.0007545300000000, -0.0000951700000000, -0.0007889800000000 ] - [ -0.0004623000000000, -0.0005915100000000, -0.0007891400000000 ] - [ -0.0002848800000000, 0.0006938500000000, -0.0007931100000000 ] - [ 0.0003035500000000, -0.0009513900000000, -0.0015628700000000 ] - [ -0.0009687400000000, 0.0002071300000000, -0.0015922700000000 ] - [ 0.0007190700000000, 0.0007144100000000, -0.0015752100000000 ] - [ 0.0008126400000000, 0.0001942000000000, -0.0014434300000000 ] - [ -0.0002454100000000, -0.0008162300000000, -0.0014479100000000 ] - [ -0.0005762000000000, 0.0006119500000000, -0.0014438300000000 ] - [ 0.0004278900000000, -0.0005844900000000, -0.0008274100000000 ] - [ -0.0007106700000000, -0.0000793000000000, -0.0008258800000000 ] - [ 0.0002808300000000, 0.0006487400000000, -0.0008256300000000 ]