# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/304b5544-1bb3-4da1-a3e9-40977e930bb6/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 ScAg(PSe3)2 / P-31c (163) / materials id 13383](https://mdr.nims.go.jp/datasets/418026cb-62a7-45ea-b9c0-91db7b8f0cb4) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P-31c" number: 163 Hall_symbol: "-P 3 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.401301720000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.200650850000000, 5.543689900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.397352670000000 ] # c points: - symbol: P # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.666589390000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833410610000000 ] mass: 30.973762 - symbol: P # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.333410610000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166589390000000 ] mass: 30.973762 - symbol: Sc # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 44.955912 - symbol: Sc # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 44.955912 - symbol: Se # 7 coordinates: [ 0.673503020000000, 0.689872360000000, 0.118716240000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.016369340000000, 0.689872360000000, 0.381283760000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.016369340000000, 0.326496980000000, 0.118716240000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.326496980000000, 0.310127640000000, 0.881283760000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.689872360000000, 0.016369340000000, 0.881283760000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.326496980000000, 0.016369340000000, 0.618716240000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.689872360000000, 0.673503020000000, 0.618716240000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.983630660000000, 0.310127640000000, 0.618716240000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.310127640000000, 0.983630660000000, 0.118716240000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.673503020000000, 0.983630660000000, 0.381283760000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.983630660000000, 0.673503020000000, 0.881283760000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.310127640000000, 0.326496980000000, 0.381283760000000 ] mass: 78.960000 - symbol: Ag # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 107.868200 - symbol: Ag # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 107.868200 reciprocal_lattice: # without 2pi - [ 0.156218226189157, 0.090192634771620, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.180385270106829, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.074641612013338 ] # c*unit_cell: lattice: - [ 6.401301720000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.200650850000000, 5.543689900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.397352670000000 ] # c points: - symbol: P # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.666589390000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833410610000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.333410610000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166589390000000 ] mass: 30.973762 reduced_to: 4 - symbol: Sc # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.673503020000000, 0.689872360000000, 0.118716240000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.016369340000000, 0.689872360000000, 0.381283760000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.016369340000000, 0.326496980000000, 0.118716240000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.326496980000000, 0.310127640000000, 0.881283760000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.689872360000000, 0.016369340000000, 0.881283760000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.326496980000000, 0.016369340000000, 0.618716240000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.689872360000000, 0.673503020000000, 0.618716240000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.983630660000000, 0.310127640000000, 0.618716240000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.310127640000000, 0.983630660000000, 0.118716240000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.673503020000000, 0.983630660000000, 0.381283760000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.983630660000000, 0.673503020000000, 0.881283760000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.310127640000000, 0.326496980000000, 0.381283760000000 ] mass: 78.960000 reduced_to: 18 - symbol: Ag # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 20supercell: lattice: - [ 12.802603440000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.401301700000000, 11.087379800000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.397352670000000 ] # c points: - symbol: P # 1 coordinates: [ 0.333333335000000, 0.166666665000000, 0.666589390000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.833333335000000, 0.166666665000000, 0.666589390000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.333333335000000, 0.666666665000000, 0.666589390000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.833333335000000, 0.666666665000000, 0.666589390000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.833410610000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.833410610000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.833410610000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.833410610000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.333410610000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.333410610000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.333410610000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.333410610000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.166589390000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.166589390000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.166589390000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 16 coordinates: [ 0.666666665000000, 0.833333335000000, 0.166589390000000 ] mass: 30.973762 reduced_to: 13 - symbol: Sc # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 17 - symbol: Sc # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 17 - symbol: Sc # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 17 - symbol: Sc # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 17 - symbol: Sc # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 21 - symbol: Sc # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 21 - symbol: Sc # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 21 - symbol: Sc # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 21 - symbol: Se # 25 coordinates: [ 0.336751510000000, 0.344936180000000, 0.118716240000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.836751510000000, 0.344936180000000, 0.118716240000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.336751510000000, 0.844936180000000, 0.118716240000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.836751510000000, 0.844936180000000, 0.118716240000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.008184670000000, 0.344936180000000, 0.381283760000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.508184670000000, 0.344936180000000, 0.381283760000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.008184670000000, 0.844936180000000, 0.381283760000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 32 coordinates: [ 0.508184670000000, 0.844936180000000, 0.381283760000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 33 coordinates: [ 0.008184670000000, 0.163248490000000, 0.118716240000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.508184670000000, 0.163248490000000, 0.118716240000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.008184670000000, 0.663248490000000, 0.118716240000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.508184670000000, 0.663248490000000, 0.118716240000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.163248490000000, 0.155063820000000, 0.881283760000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.663248490000000, 0.155063820000000, 0.881283760000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.163248490000000, 0.655063820000000, 0.881283760000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.663248490000000, 0.655063820000000, 0.881283760000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.344936180000000, 0.008184670000000, 0.881283760000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.844936180000000, 0.008184670000000, 0.881283760000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.344936180000000, 0.508184670000000, 0.881283760000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.844936180000000, 0.508184670000000, 0.881283760000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.163248490000000, 0.008184670000000, 0.618716240000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.663248490000000, 0.008184670000000, 0.618716240000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.163248490000000, 0.508184670000000, 0.618716240000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 48 coordinates: [ 0.663248490000000, 0.508184670000000, 0.618716240000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 49 coordinates: [ 0.344936180000000, 0.336751510000000, 0.618716240000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.844936180000000, 0.336751510000000, 0.618716240000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.344936180000000, 0.836751510000000, 0.618716240000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.844936180000000, 0.836751510000000, 0.618716240000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.491815330000000, 0.155063820000000, 0.618716240000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.991815330000000, 0.155063820000000, 0.618716240000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.491815330000000, 0.655063820000000, 0.618716240000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 56 coordinates: [ 0.991815330000000, 0.655063820000000, 0.618716240000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 57 coordinates: [ 0.155063820000000, 0.491815330000000, 0.118716240000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.655063820000000, 0.491815330000000, 0.118716240000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.155063820000000, 0.991815330000000, 0.118716240000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.655063820000000, 0.991815330000000, 0.118716240000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.336751510000000, 0.491815330000000, 0.381283760000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.836751510000000, 0.491815330000000, 0.381283760000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.336751510000000, 0.991815330000000, 0.381283760000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.836751510000000, 0.991815330000000, 0.381283760000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.491815330000000, 0.336751510000000, 0.881283760000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.991815330000000, 0.336751510000000, 0.881283760000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.491815330000000, 0.836751510000000, 0.881283760000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.991815330000000, 0.836751510000000, 0.881283760000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.155063820000000, 0.163248490000000, 0.381283760000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.655063820000000, 0.163248490000000, 0.381283760000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 71 coordinates: [ 0.155063820000000, 0.663248490000000, 0.381283760000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 72 coordinates: [ 0.655063820000000, 0.663248490000000, 0.381283760000000 ] mass: 78.960000 reduced_to: 69 - symbol: Ag # 73 coordinates: [ 0.166666665000000, 0.333333335000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 74 coordinates: [ 0.666666665000000, 0.333333335000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 75 coordinates: [ 0.166666665000000, 0.833333335000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 76 coordinates: [ 0.666666665000000, 0.833333335000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 77 coordinates: [ 0.333333335000000, 0.166666665000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 77 - symbol: Ag # 78 coordinates: [ 0.833333335000000, 0.166666665000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 77 - symbol: Ag # 79 coordinates: [ 0.333333335000000, 0.666666665000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 77 - symbol: Ag # 80 coordinates: [ 0.833333335000000, 0.666666665000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 77born_effective_charge:- # 1 (P) - [ 2.808048100000000, 0.652963210000000, 0.000000000000000 ] - [ -0.652963200000000, 2.808048100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.265317800000000 ]- # 2 (P) - [ 2.808048094386396, -0.652963200276952, 0.000000000000000 ] - [ 0.652963209723048, 2.808048105613605, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.265317800000000 ]- # 3 (P) - [ 2.808048100000000, 0.652963210000000, 0.000000000000000 ] - [ -0.652963200000000, 2.808048100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.265317800000000 ]- # 4 (P) - [ 2.808048094386396, -0.652963200276952, 0.000000000000000 ] - [ 0.652963209723048, 2.808048105613605, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.265317800000000 ]- # 5 (Sc) - [ 3.591417460000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.591417460000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.999366840000000 ]- # 6 (Sc) - [ 3.591417460000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.591417460000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.999366840000000 ]- # 7 (Se) - [ -1.922763150000000, -0.365714310000000, -0.290805760000000 ] - [ -0.364495920000000, -1.702489590000000, -0.205014900000000 ] - [ -0.073360300000000, -0.072059500000000, -0.570908120000000 ]- # 8 (Se) - [ -1.922763148680610, 0.365714310000000, -0.290805760000000 ] - [ 0.364495920794682, -1.702489591319390, 0.205014901049141 ] - [ -0.073360299740031, 0.072059500000000, -0.570908120000000 ]- # 9 (Se) - [ -1.441367675359362, 0.086562113443916, -0.032145231790545 ] - [ 0.087780502818197, -2.183885064640639, 0.354352626356439 ] - [ -0.025725207546052, 0.099561633238645, -0.570908120000000 ]- # 10 (Se) - [ -1.922763150000000, -0.365714310000000, -0.290805760000000 ] - [ -0.364495920000000, -1.702489590000001, -0.205014900000000 ] - [ -0.073360300000000, -0.072059500000000, -0.570908120000000 ]- # 11 (Se) - [ -2.073748284643936, 0.277324610809023, 0.322950991790545 ] - [ 0.278543002933354, -1.551504455356065, -0.149337726356439 ] - [ 0.099085507546052, -0.027502133238645, -0.570908120000000 ]- # 12 (Se) - [ -2.073748285644441, -0.277324610809023, 0.322950991790545 ] - [ -0.278543001049252, -1.551504454355559, 0.149337725191327 ] - [ 0.099085507645271, 0.027502133238645, -0.570908120000000 ]- # 13 (Se) - [ -1.441367675671652, -0.086562113443916, -0.032145231790545 ] - [ -0.087780505496981, -2.183885064328348, -0.354352626240469 ] - [ -0.025725207905241, -0.099561633238645, -0.570908120000000 ]- # 14 (Se) - [ -1.922763148680610, 0.365714310000000, -0.290805760000000 ] - [ 0.364495920794682, -1.702489591319390, 0.205014901049141 ] - [ -0.073360299740031, 0.072059500000000, -0.570908120000000 ]- # 15 (Se) - [ -2.073748284643936, 0.277324610809023, 0.322950991790545 ] - [ 0.278543002933354, -1.551504455356065, -0.149337726356439 ] - [ 0.099085507546052, -0.027502133238645, -0.570908120000000 ]- # 16 (Se) - [ -2.073748285644441, -0.277324610809023, 0.322950991790545 ] - [ -0.278543001049252, -1.551504454355559, 0.149337725191327 ] - [ 0.099085507645271, 0.027502133238645, -0.570908120000000 ]- # 17 (Se) - [ -1.441367675359362, 0.086562113443916, -0.032145231790545 ] - [ 0.087780502818197, -2.183885064640639, 0.354352626356439 ] - [ -0.025725207546052, 0.099561633238645, -0.570908120000000 ]- # 18 (Se) - [ -1.441367675671652, -0.086562113443916, -0.032145231790545 ] - [ -0.087780505496981, -2.183885064328348, -0.354352626240469 ] - [ -0.025725207905241, -0.099561633238645, -0.570908120000000 ]- # 19 (Ag) - [ 1.668244570000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.668244570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.895446310000000 ]- # 20 (Ag) - [ 1.668244570000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.668244570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.895446310000000 ]dielectric_constant: - [ 11.144213490000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 11.144213490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.804922570000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1831812700000000, 0.0003861300000000, 0.0014596600000000 ] - [ 0.0018367800000000, 0.0001519400000000, -0.0001608200000000 ] - [ 0.0029323800000000, 0.0004418900000000, -0.0001660300000000 ] - [ 0.0026340900000000, -0.0005985600000000, 0.0008144800000000 ] - [ 0.0057011200000000, 0.0010655400000000, -0.0003828900000000 ] - [ 0.0027385700000000, -0.0001878100000000, -0.0010014900000000 ] - [ -0.0006165800000000, -0.0021184200000000, 0.0002235000000000 ] - [ -0.0006176200000000, 0.0017477000000000, 0.0002927400000000 ] - [ 0.0006805100000000, -0.0005081400000000, -0.0004420700000000 ] - [ -0.0002236100000000, 0.0010306000000000, -0.0008289700000000 ] - [ -0.0011131500000000, -0.0005311200000000, 0.0007861200000000 ] - [ 0.0000872800000000, -0.0000005700000000, -0.0001599300000000 ] - [ -0.0001222200000000, 0.0004727300000000, 0.0005185400000000 ] - [ -0.0001223600000000, 0.0000057200000000, 0.0000629200000000 ] - [ 0.0002858800000000, 0.0002396700000000, -0.0000966500000000 ] - [ 0.0005171300000000, -0.0004639100000000, 0.0001610400000000 ] - [ 0.0003359900000000, -0.0001088100000000, 0.0004356300000000 ] - [ -0.0002144500000000, -0.0005281300000000, -0.0004855000000000 ] - [ 0.0001764000000000, 0.0000766200000000, -0.0000006900000000 ] - [ -0.0003051000000000, 0.0001628700000000, 0.0000480900000000 ] - [ 0.0076381100000000, 0.0010818100000000, -0.0053096900000000 ] - [ 0.0067209900000000, -0.0100809000000000, 0.0104653000000000 ] - [ -0.0005857600000000, 0.0013036000000000, -0.0000010200000000 ] - [ -0.0025244800000000, -0.0036977600000000, -0.0051679500000000 ] - [ -0.0000824200000000, 0.0001107200000000, -0.0002735300000000 ] - [ -0.0000991200000000, -0.0000492600000000, -0.0001794800000000 ] - [ -0.0001753000000000, 0.0000921600000000, 0.0000125000000000 ] - [ -0.0004872700000000, 0.0000186300000000, -0.0003297000000000 ] - [ -0.0000268200000000, 0.0001345300000000, 0.0000948400000000 ] - [ 0.0003826100000000, -0.0002817500000000, 0.0011071800000000 ] - [ 0.0004351000000000, 0.0000360300000000, -0.0001943900000000 ] - [ 0.0001341700000000, 0.0001039100000000, 0.0002020700000000 ] - [ 0.0002206800000000, 0.0000338000000000, -0.0007205400000000 ] - [ 0.0002172200000000, 0.0000629700000000, -0.0002250000000000 ] - [ 0.0002923000000000, 0.0002789900000000, -0.0000103900000000 ] - [ 0.0001876700000000, 0.0003255100000000, -0.0002346200000000 ] - [ 0.0053898100000000, 0.0005119700000000, -0.0053634200000000 ] - [ -0.0033610800000000, -0.0007299500000000, -0.0015482700000000 ] - [ 0.0004838500000000, 0.0004171500000000, 0.0001198900000000 ] - [ 0.0008957900000000, 0.0004046700000000, 0.0004911800000000 ] - [ 0.0030489400000000, -0.0015250500000000, 0.0024984400000000 ] - [ -0.0014084000000000, 0.0006716900000000, 0.0010985300000000 ] - [ -0.0012346700000000, 0.0016584600000000, 0.0008411700000000 ] - [ 0.0005923400000000, 0.0001336500000000, 0.0003817700000000 ] - [ 0.0314445200000000, 0.0353632300000000, 0.0181034400000000 ] - [ -0.0011566500000000, -0.0004894300000000, 0.0002604300000000 ] - [ 0.0006774000000000, 0.0011591900000000, -0.0005118400000000 ] - [ -0.0021332500000000, -0.0000573300000000, -0.0006215900000000 ] - [ 0.0309651600000000, -0.0328519500000000, 0.0160798800000000 ] - [ -0.0015124100000000, 0.0001404700000000, -0.0002160100000000 ] - [ -0.0008127200000000, -0.0021581900000000, -0.0004335000000000 ] - [ 0.0008222700000000, 0.0005003000000000, -0.0009073500000000 ] - [ 0.0929759400000000, 0.0004211300000000, -0.0359390000000000 ] - [ -0.0002259300000000, -0.0001518300000000, 0.0004317000000000 ] - [ -0.0016539100000000, 0.0015783300000000, 0.0000512000000000 ] - [ -0.0001458700000000, -0.0014454900000000, 0.0001229700000000 ] - [ -0.0000493400000000, -0.0001821700000000, -0.0004176800000000 ] - [ 0.0002111800000000, -0.0002309100000000, 0.0000988800000000 ] - [ 0.0002457700000000, -0.0002863600000000, -0.0001119700000000 ] - [ -0.0002781400000000, 0.0001221200000000, -0.0000443500000000 ] - [ -0.0001569800000000, -0.0003210600000000, 0.0001137200000000 ] - [ -0.0001338300000000, -0.0003848100000000, 0.0003085700000000 ] - [ 0.0003500900000000, -0.0001351600000000, -0.0011869900000000 ] - [ -0.0000659000000000, -0.0000885200000000, 0.0002450500000000 ] - [ 0.0019987900000000, 0.0011289700000000, 0.0035405600000000 ] - [ -0.0001863100000000, -0.0002519700000000, 0.0001067300000000 ] - [ -0.0005030400000000, 0.0020957800000000, -0.0009802300000000 ] - [ -0.0006998000000000, -0.0018100200000000, 0.0013124400000000 ] - [ -0.0002330100000000, 0.0001937600000000, 0.0006995300000000 ] - [ -0.0000347300000000, -0.0002187700000000, 0.0006944500000000 ] - [ -0.0001105800000000, 0.0002200200000000, 0.0002059300000000 ] - [ -0.0002829100000000, 0.0002746700000000, 0.0001612600000000 ] - [ 0.0020323100000000, -0.0004241600000000, -0.0014671300000000 ] - [ 0.0025033100000000, 0.0044775000000000, 0.0038100100000000 ] - [ -0.0019768400000000, 0.0024057700000000, -0.0023331100000000 ] - [ -0.0000411400000000, -0.0004158600000000, -0.0000058500000000 ] - [ -0.0002579600000000, 0.0000096900000000, 0.0000008000000000 ] - [ 0.0002974700000000, 0.0000078100000000, -0.0001100100000000 ] - [ 0.0000187600000000, -0.0001282700000000, 0.0000356300000000 ] - [ 0.0000442600000000, 0.0001819900000000, 0.0000708500000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1790210300000000, 0.0003861900000000, 0.0014435900000000 ] - [ -0.0018517700000000, -0.0001766500000000, 0.0004854200000000 ] - [ -0.0028968600000000, -0.0004649500000000, 0.0005005100000000 ] - [ -0.0026247900000000, 0.0006361100000000, -0.0004787600000000 ] - [ -0.0056212500000000, -0.0010583300000000, -0.0003904500000000 ] - [ -0.0027196000000000, 0.0001820000000000, 0.0006691600000000 ] - [ 0.0006083600000000, 0.0021104200000000, -0.0005541300000000 ] - [ 0.0006076300000000, -0.0017411400000000, -0.0006199100000000 ] - [ -0.0006756100000000, 0.0005073800000000, 0.0001109700000000 ] - [ 0.0002311600000000, -0.0010297100000000, 0.0004941800000000 ] - [ 0.0011000700000000, 0.0005146000000000, -0.0011101200000000 ] - [ -0.0000874700000000, -0.0000006800000000, -0.0001666200000000 ] - [ 0.0001225900000000, -0.0004700200000000, -0.0001870000000000 ] - [ 0.0001220500000000, -0.0000003600000000, 0.0002686200000000 ] - [ -0.0002804700000000, -0.0002349200000000, 0.0004224500000000 ] - [ -0.0005113100000000, 0.0004602200000000, 0.0001675900000000 ] - [ -0.0003359900000000, 0.0001091300000000, -0.0004339500000000 ] - [ 0.0002192800000000, 0.0005260700000000, 0.0004816500000000 ] - [ -0.0001754200000000, -0.0000748300000000, -0.0000002000000000 ] - [ 0.0003013000000000, -0.0001599300000000, -0.0000483100000000 ] - [ -0.0076101600000000, -0.0011061600000000, 0.0052769700000000 ] - [ -0.0066642300000000, 0.0100488400000000, -0.0104313100000000 ] - [ 0.0005863400000000, -0.0013016600000000, -0.0000014500000000 ] - [ 0.0024875600000000, 0.0036584100000000, 0.0051423100000000 ] - [ -0.0003286600000000, 0.0000265300000000, -0.0001291400000000 ] - [ -0.0003140900000000, 0.0001844600000000, -0.0002205900000000 ] - [ -0.0002391500000000, 0.0000431900000000, -0.0004123900000000 ] - [ 0.0000718800000000, 0.0001141300000000, -0.0000732500000000 ] - [ 0.0004366400000000, 0.0000010400000000, 0.0003084000000000 ] - [ 0.0000234000000000, 0.0004121000000000, -0.0006929000000000 ] - [ -0.0000198200000000, 0.0000968000000000, 0.0006000500000000 ] - [ 0.0002802000000000, 0.0000321800000000, 0.0001998100000000 ] - [ 0.0001027900000000, 0.0002555200000000, 0.0003116000000000 ] - [ 0.0001042400000000, 0.0002228600000000, -0.0001782700000000 ] - [ 0.0000311000000000, 0.0000103300000000, -0.0003913100000000 ] - [ 0.0001369500000000, -0.0000394700000000, -0.0001680500000000 ] - [ -0.0050378200000000, -0.0006601400000000, 0.0058497000000000 ] - [ 0.0037481700000000, 0.0005978000000000, 0.0019342000000000 ] - [ -0.0000714500000000, -0.0005523800000000, 0.0002804100000000 ] - [ -0.0004783100000000, -0.0005346500000000, -0.0000863200000000 ] - [ -0.0031369500000000, 0.0019214700000000, -0.0020724300000000 ] - [ 0.0013117500000000, -0.0002448400000000, -0.0006913100000000 ] - [ 0.0011408400000000, -0.0012349000000000, -0.0004375400000000 ] - [ -0.0006773900000000, 0.0002869600000000, 0.0000198500000000 ] - [ -0.0318449300000000, -0.0360921400000000, -0.0189155900000000 ] - [ 0.0012931300000000, 0.0008950300000000, -0.0006461600000000 ] - [ -0.0005951700000000, -0.0007287400000000, 0.0001102100000000 ] - [ 0.0022071200000000, 0.0004424200000000, 0.0002066300000000 ] - [ -0.0307189400000000, 0.0332931600000000, -0.0167348200000000 ] - [ 0.0018219800000000, -0.0004227900000000, -0.0001815200000000 ] - [ 0.0011036100000000, 0.0019024300000000, 0.0000154200000000 ] - [ -0.0005266000000000, -0.0008135900000000, 0.0005094900000000 ] - [ -0.0887382000000000, -0.0008455400000000, 0.0339293300000000 ] - [ -0.0001802800000000, 0.0000201800000000, -0.0008350100000000 ] - [ 0.0012348900000000, -0.0016856100000000, -0.0004488700000000 ] - [ -0.0002604700000000, 0.0013085300000000, -0.0005223300000000 ] - [ 0.0001392800000000, -0.0002435400000000, 0.0000138300000000 ] - [ -0.0001235400000000, -0.0001956400000000, -0.0004980000000000 ] - [ -0.0001545800000000, -0.0001366400000000, -0.0002925900000000 ] - [ 0.0003651200000000, -0.0005441500000000, -0.0003569600000000 ] - [ 0.0000704300000000, -0.0001028200000000, 0.0002860800000000 ] - [ 0.0000446000000000, -0.0000392000000000, 0.0000942200000000 ] - [ -0.0004313400000000, -0.0002745600000000, 0.0015966000000000 ] - [ -0.0000239400000000, -0.0003371600000000, 0.0001592800000000 ] - [ -0.0023158500000000, -0.0014012900000000, -0.0031116300000000 ] - [ -0.0001345800000000, -0.0000350100000000, 0.0002971500000000 ] - [ 0.0001819000000000, -0.0023720600000000, 0.0013772100000000 ] - [ 0.0003795600000000, 0.0015128500000000, -0.0009017100000000 ] - [ -0.0000891400000000, 0.0000984000000000, -0.0002950000000000 ] - [ -0.0002923700000000, 0.0005049900000000, -0.0002831700000000 ] - [ -0.0002120300000000, 0.0000729400000000, 0.0001968000000000 ] - [ -0.0000435000000000, 0.0000178100000000, 0.0002381300000000 ] - [ -0.0020399500000000, 0.0004408800000000, 0.0014589700000000 ] - [ -0.0024672900000000, -0.0044473600000000, -0.0037848100000000 ] - [ 0.0019802800000000, -0.0024016200000000, 0.0023356500000000 ] - [ 0.0000426400000000, 0.0004238700000000, -0.0000057400000000 ] - [ 0.0002533900000000, -0.0000166100000000, 0.0000008800000000 ] - [ -0.0002986900000000, -0.0000056200000000, 0.0001077200000000 ] - [ -0.0000220300000000, 0.0001270900000000, -0.0000373000000000 ] - [ -0.0000412400000000, -0.0001779300000000, -0.0000741300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.1561062900000000 ] - [ -0.0003201100000000, 0.0005636600000000, 0.0001001200000000 ] - [ -0.0003280900000000, -0.0005590500000000, 0.0001001200000000 ] - [ 0.0006482000000000, -0.0000046100000000, 0.0001001200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0912236500000000 ] - [ -0.0008387100000000, -0.0000404800000000, 0.0000462600000000 ] - [ 0.0004544100000000, -0.0007061100000000, 0.0000462600000000 ] - [ 0.0003843000000000, 0.0007465900000000, 0.0000462600000000 ] - [ -0.0002807400000000, -0.0009320800000000, -0.0002062100000000 ] - [ -0.0006668400000000, 0.0007091700000000, -0.0002062100000000 ] - [ 0.0009475700000000, 0.0002229100000000, -0.0002062100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001847500000000 ] - [ -0.0001001400000000, 0.0003547200000000, 0.0001663600000000 ] - [ 0.0003572700000000, -0.0000906400000000, 0.0001663600000000 ] - [ -0.0002571300000000, -0.0002640800000000, 0.0001663600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003645500000000 ] - [ -0.0001494600000000, 0.0002420000000000, 0.0000320500000000 ] - [ -0.0001348500000000, -0.0002504400000000, 0.0000320500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000974200000000 ] - [ 0.0002843100000000, 0.0000084400000000, 0.0000320500000000 ] - [ 0.0016418200000000, -0.0026887400000000, -0.0048434600000000 ] - [ 0.0015076100000000, 0.0027662300000000, -0.0048434600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013780900000000 ] - [ -0.0031494300000000, -0.0000774900000000, -0.0048434600000000 ] - [ -0.0002687400000000, 0.0000505200000000, -0.0000338100000000 ] - [ -0.0002414800000000, -0.0000556300000000, -0.0002306300000000 ] - [ -0.0002432100000000, 0.0001445300000000, -0.0005511300000000 ] - [ -0.0001177500000000, 0.0000388100000000, -0.0001713400000000 ] - [ 0.0002729500000000, 0.0000847200000000, 0.0001574300000000 ] - [ 0.0004208800000000, -0.0001359100000000, 0.0001204300000000 ] - [ 0.0002671500000000, 0.0003760600000000, 0.0011664900000000 ] - [ 0.0000583900000000, 0.0000959400000000, 0.0001760000000000 ] - [ 0.0002467700000000, 0.0001383700000000, -0.0005511300000000 ] - [ 0.0001781200000000, 0.0002074800000000, -0.0000338100000000 ] - [ 0.0000725600000000, 0.0002369400000000, -0.0002306300000000 ] - [ 0.0000924900000000, 0.0000825600000000, -0.0001713400000000 ] - [ -0.0005729300000000, 0.0000182400000000, 0.0000412700000000 ] - [ 0.0012773200000000, 0.0003010900000000, 0.0011405900000000 ] - [ 0.0003523400000000, 0.0001516100000000, 0.0004567100000000 ] - [ 0.0003537500000000, -0.0004169100000000, 0.0008161600000000 ] - [ 0.0002706700000000, -0.0005053000000000, 0.0000412700000000 ] - [ 0.0001841800000000, 0.0005148100000000, 0.0008161600000000 ] - [ -0.0008994100000000, 0.0009556500000000, 0.0011405900000000 ] - [ -0.0003074700000000, 0.0002293300000000, 0.0004567100000000 ] - [ 0.0138644300000000, 0.0258887800000000, 0.0255087600000000 ] - [ 0.0001160900000000, -0.0001417500000000, -0.0002471400000000 ] - [ -0.0008621300000000, 0.0007146200000000, -0.0001271200000000 ] - [ -0.0007489200000000, -0.0004419300000000, 0.0001548300000000 ] - [ 0.0154881200000000, -0.0249513300000000, 0.0255087600000000 ] - [ 0.0010499400000000, 0.0003893200000000, -0.0001271200000000 ] - [ -0.0000082700000000, 0.0008695500000000, 0.0001548300000000 ] - [ -0.0001808100000000, -0.0000296700000000, -0.0002471400000000 ] - [ -0.0293525500000000, -0.0009374400000000, 0.0255087600000000 ] - [ 0.0007571900000000, -0.0004276200000000, 0.0001548300000000 ] - [ 0.0000647100000000, 0.0001714200000000, -0.0002471400000000 ] - [ -0.0001878100000000, -0.0011039400000000, -0.0001271200000000 ] - [ 0.0001689100000000, -0.0001813100000000, -0.0002306300000000 ] - [ -0.0000035600000000, -0.0002828900000000, -0.0005511300000000 ] - [ 0.0000906200000000, -0.0002580000000000, -0.0000338100000000 ] - [ 0.0000252600000000, -0.0001213800000000, -0.0001713400000000 ] - [ 0.0001921000000000, -0.0004193900000000, 0.0011664900000000 ] - [ -0.0000631100000000, -0.0002787400000000, 0.0001574300000000 ] - [ -0.0003281400000000, -0.0002965400000000, 0.0001204300000000 ] - [ 0.0000538900000000, -0.0000985400000000, 0.0001760000000000 ] - [ 0.0003022700000000, 0.0004870500000000, 0.0000412700000000 ] - [ -0.0000448700000000, -0.0003809400000000, 0.0004567100000000 ] - [ -0.0005379300000000, -0.0000979000000000, 0.0008161600000000 ] - [ -0.0003779100000000, -0.0012567400000000, 0.0011405900000000 ] - [ -0.0000927400000000, 0.0004324500000000, 0.0001204300000000 ] - [ -0.0004592500000000, 0.0000433300000000, 0.0011664900000000 ] - [ -0.0002098400000000, 0.0001940200000000, 0.0001574300000000 ] - [ -0.0001122900000000, 0.0000026000000000, 0.0001760000000000 ] - [ 0.0001438500000000, 0.0008846300000000, -0.0016506500000000 ] - [ 0.0006941900000000, -0.0005668900000000, -0.0016506500000000 ] - [ -0.0008380400000000, -0.0003177400000000, -0.0016506500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001677400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002404700000000 ] - [ 0.0000817400000000, 0.0000163600000000, -0.0000517100000000 ] - [ -0.0000550300000000, 0.0000626100000000, -0.0000517100000000 ] - [ -0.0000267000000000, -0.0000789600000000, -0.0000517100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.1518176400000000 ] - [ 0.0003195700000000, -0.0005673800000000, 0.0002083300000000 ] - [ 0.0003315800000000, 0.0005604400000000, 0.0002083300000000 ] - [ -0.0006511500000000, 0.0000069300000000, 0.0002083300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0878224700000000 ] - [ 0.0008388600000000, 0.0000375300000000, -0.0003591800000000 ] - [ -0.0004519300000000, 0.0007077100000000, -0.0003591800000000 ] - [ -0.0003869300000000, -0.0007452400000000, -0.0003591800000000 ] - [ 0.0002789700000000, 0.0009268100000000, -0.0001069700000000 ] - [ 0.0006631600000000, -0.0007050000000000, -0.0001069700000000 ] - [ -0.0009421300000000, -0.0002218100000000, -0.0001069700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001257700000000 ] - [ 0.0000983100000000, -0.0003527300000000, 0.0001443900000000 ] - [ -0.0003546300000000, 0.0000912300000000, 0.0001443900000000 ] - [ 0.0002563200000000, 0.0002615000000000, 0.0001443900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000513000000000 ] - [ 0.0001476900000000, -0.0002386600000000, -0.0000322900000000 ] - [ 0.0001328400000000, 0.0002472400000000, -0.0000322900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000968800000000 ] - [ -0.0002805300000000, -0.0000085800000000, -0.0000322900000000 ] - [ -0.0016282000000000, 0.0026952800000000, 0.0048152200000000 ] - [ -0.0015200800000000, -0.0027577000000000, 0.0048152200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013728500000000 ] - [ 0.0031482800000000, 0.0000624200000000, 0.0048152200000000 ] - [ -0.0001401100000000, 0.0000755300000000, -0.0003809000000000 ] - [ -0.0001709900000000, 0.0001818100000000, -0.0001825900000000 ] - [ -0.0001685000000000, -0.0000153500000000, 0.0001317800000000 ] - [ -0.0002919500000000, 0.0000871400000000, -0.0002409300000000 ] - [ 0.0001409100000000, 0.0000405500000000, 0.0002554500000000 ] - [ -0.0000076100000000, 0.0002642600000000, 0.0002928800000000 ] - [ 0.0001471100000000, -0.0002431300000000, -0.0007382800000000 ] - [ 0.0003561400000000, 0.0000325500000000, 0.0002376600000000 ] - [ 0.0000709600000000, 0.0001536000000000, 0.0001317800000000 ] - [ 0.0001354700000000, 0.0000835800000000, -0.0003809000000000 ] - [ 0.0002429500000000, 0.0000571700000000, -0.0001825900000000 ] - [ 0.0002214500000000, 0.0002092700000000, -0.0002409300000000 ] - [ 0.0008525600000000, -0.0001404400000000, 0.0004478100000000 ] - [ -0.0008663600000000, -0.0004245900000000, -0.0007257100000000 ] - [ 0.0000573800000000, -0.0002749800000000, -0.0000464600000000 ] - [ 0.0000583700000000, 0.0002965000000000, -0.0004018600000000 ] - [ -0.0003046600000000, 0.0008085500000000, 0.0004478100000000 ] - [ -0.0002859600000000, -0.0000977000000000, -0.0004018600000000 ] - [ 0.0008008900000000, -0.0005380000000000, -0.0007257100000000 ] - [ 0.0002094500000000, 0.0001871800000000, -0.0000464600000000 ] - [ -0.0138697100000000, -0.0256502300000000, -0.0256817800000000 ] - [ -0.0000126500000000, 0.0005596600000000, -0.0001634400000000 ] - [ 0.0009576100000000, -0.0002990800000000, -0.0002817600000000 ] - [ 0.0008442300000000, 0.0008560400000000, -0.0005637200000000 ] - [ -0.0152789000000000, 0.0248366400000000, -0.0256817800000000 ] - [ -0.0007378200000000, -0.0006797800000000, -0.0002817600000000 ] - [ 0.0003192400000000, -0.0011591400000000, -0.0005637200000000 ] - [ 0.0004910100000000, -0.0002688800000000, -0.0001634400000000 ] - [ 0.0291486000000000, 0.0008135900000000, -0.0256817800000000 ] - [ -0.0011634700000000, 0.0003031000000000, -0.0005637200000000 ] - [ -0.0004783600000000, -0.0002907900000000, -0.0001634400000000 ] - [ -0.0002197900000000, 0.0009788600000000, -0.0002817600000000 ] - [ -0.0000719600000000, -0.0002389800000000, -0.0001825900000000 ] - [ 0.0000975500000000, -0.0001382500000000, 0.0001317800000000 ] - [ 0.0000046500000000, -0.0001591100000000, -0.0003809000000000 ] - [ 0.0000705100000000, -0.0002964100000000, -0.0002409300000000 ] - [ -0.0002841100000000, -0.0000058400000000, -0.0007382800000000 ] - [ -0.0000353400000000, -0.0001423100000000, 0.0002554500000000 ] - [ 0.0002326600000000, -0.0001255400000000, 0.0002928800000000 ] - [ -0.0001498800000000, -0.0003247000000000, 0.0002376600000000 ] - [ -0.0005479000000000, -0.0006681200000000, 0.0004478100000000 ] - [ -0.0002668300000000, 0.0000878000000000, -0.0000464600000000 ] - [ 0.0002275900000000, -0.0001988000000000, -0.0004018600000000 ] - [ 0.0000654700000000, 0.0009625900000000, -0.0007257100000000 ] - [ -0.0002250500000000, -0.0001387200000000, 0.0002928800000000 ] - [ 0.0001370000000000, 0.0002489700000000, -0.0007382800000000 ] - [ -0.0001055700000000, 0.0001017500000000, 0.0002554500000000 ] - [ -0.0002062600000000, 0.0002921500000000, 0.0002376600000000 ] - [ -0.0001374400000000, -0.0008822400000000, 0.0016503300000000 ] - [ -0.0006953200000000, 0.0005601500000000, 0.0016503300000000 ] - [ 0.0008327600000000, 0.0003220900000000, 0.0016503300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001611500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002375200000000 ] - [ -0.0000802500000000, -0.0000125400000000, 0.0000494500000000 ] - [ 0.0000509900000000, -0.0000632300000000, 0.0000494500000000 ] - [ 0.0000292600000000, 0.0000757700000000, 0.0000494500000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0003356600000000, 0.0002093300000000, 0.0000183600000000 ] - [ -0.0002189900000000, -0.0002094600000000, 0.0000344000000000 ] - [ 0.0001743100000000, -0.0000751900000000, 0.0001684900000000 ] - [ -0.0003000400000000, 0.0004773900000000, 0.0004497700000000 ] - [ -0.0002180100000000, 0.0002094200000000, -0.0003016100000000 ] - [ 0.0003375800000000, -0.0002084500000000, -0.0003162800000000 ] - [ 0.0001733500000000, 0.0000732900000000, -0.0001689400000000 ] - [ -0.0003058000000000, -0.0004797200000000, 0.0001161500000000 ] - [ -0.0024911500000000, 0.0047328700000000, -0.0033206900000000 ] - [ -0.0005857600000000, -0.0012995000000000, -0.0001723300000000 ] - [ 0.0066910100000000, -0.0016377800000000, 0.0013493700000000 ] - [ 0.0076081300000000, 0.0095097000000000, 0.0014747500000000 ] - [ -0.0025198500000000, -0.0047739100000000, -0.0029797600000000 ] - [ -0.0005862000000000, 0.0013081400000000, 0.0001725900000000 ] - [ 0.0076407300000000, -0.0095417000000000, 0.0017955400000000 ] - [ 0.0066944600000000, 0.0016280000000000, 0.0016796900000000 ] - [ -0.0720724500000000, 0.0001308900000000, 0.0000080400000000 ] - [ 0.0024593000000000, -0.0000016400000000, 0.0001915300000000 ] - [ 0.0006915500000000, -0.0010212200000000, -0.0000945000000000 ] - [ 0.0006859600000000, 0.0010210500000000, -0.0000972800000000 ] - [ -0.0005542600000000, 0.0000007000000000, 0.0000015200000000 ] - [ 0.0004291800000000, 0.0000001000000000, -0.0001157500000000 ] - [ 0.0000166000000000, -0.0002380300000000, 0.0000576600000000 ] - [ 0.0000166800000000, 0.0002384800000000, 0.0000577400000000 ] - [ 0.0003205700000000, 0.0005446500000000, 0.0001575000000000 ] - [ -0.0000380300000000, 0.0002472300000000, -0.0001633100000000 ] - [ -0.0021033100000000, 0.0007215600000000, -0.0007120700000000 ] - [ 0.0035724700000000, 0.0061307400000000, 0.0078818600000000 ] - [ 0.0007298000000000, -0.0003946300000000, 0.0005613800000000 ] - [ 0.0003681800000000, -0.0001088200000000, 0.0002340800000000 ] - [ 0.0039153300000000, -0.0061534500000000, 0.0084405500000000 ] - [ -0.0017132300000000, -0.0005764100000000, -0.0003178700000000 ] - [ 0.0075639300000000, -0.0054313300000000, 0.0102027300000000 ] - [ -0.0001464000000000, -0.0002201900000000, -0.0002101900000000 ] - [ -0.0004062100000000, 0.0016829100000000, -0.0008106800000000 ] - [ -0.0001975400000000, -0.0003768500000000, -0.0006965400000000 ] - [ 0.0002541500000000, -0.0000564300000000, 0.0007136500000000 ] - [ 0.0001883900000000, -0.0000313800000000, 0.0000803900000000 ] - [ 0.0001225400000000, -0.0001069300000000, 0.0001593500000000 ] - [ 0.0003077800000000, -0.0000876500000000, 0.0001038800000000 ] - [ -0.0000954500000000, 0.0001399000000000, 0.0002564100000000 ] - [ -0.0001317600000000, 0.0002815700000000, 0.0002464200000000 ] - [ -0.0001162200000000, 0.0001810300000000, 0.0000938000000000 ] - [ 0.0000676200000000, 0.0001799800000000, 0.0003500100000000 ] - [ -0.0000452400000000, 0.0001419400000000, -0.0001542200000000 ] - [ -0.0000123700000000, 0.0002853700000000, -0.0001421200000000 ] - [ -0.0000334900000000, 0.0002457000000000, -0.0003052800000000 ] - [ 0.0001516200000000, 0.0002450900000000, -0.0000477500000000 ] - [ 0.0001401700000000, -0.0002336900000000, -0.0001615700000000 ] - [ 0.0001468600000000, -0.0000361200000000, -0.0002318800000000 ] - [ 0.0000881400000000, -0.0001016300000000, -0.0000552100000000 ] - [ 0.0001901900000000, -0.0003029800000000, -0.0007595100000000 ] - [ -0.0002226500000000, -0.0001085300000000, -0.0003175200000000 ] - [ -0.0001553100000000, -0.0000816800000000, 0.0003125200000000 ] - [ -0.0002886600000000, -0.0000342100000000, -0.0002367500000000 ] - [ -0.0001026500000000, -0.0000540000000000, -0.0002924900000000 ] - [ -0.0000882700000000, 0.0012020600000000, 0.0008128100000000 ] - [ 0.0004374400000000, -0.0007070300000000, -0.0002203800000000 ] - [ 0.0161038100000000, 0.0032278600000000, -0.0191374900000000 ] - [ -0.0009058900000000, -0.0001555900000000, 0.0000484400000000 ] - [ -0.0001683500000000, -0.0016109800000000, 0.0012082900000000 ] - [ 0.0003528000000000, 0.0002860300000000, 0.0001755400000000 ] - [ -0.0009793900000000, -0.0002716000000000, 0.0004504700000000 ] - [ 0.0154049400000000, -0.0036431300000000, -0.0180438800000000 ] - [ -0.0001791600000000, -0.0002489400000000, 0.0001666800000000 ] - [ -0.0001871800000000, -0.0000520100000000, 0.0002365700000000 ] - [ -0.0002370400000000, -0.0001830800000000, 0.0003440900000000 ] - [ -0.0001323100000000, 0.0000190500000000, -0.0003571600000000 ] - [ 0.0072449500000000, 0.0057891500000000, 0.0106475700000000 ] - [ -0.0004620600000000, 0.0004973000000000, 0.0001853900000000 ] - [ -0.0005245100000000, 0.0006499200000000, -0.0002951700000000 ] - [ -0.0007242700000000, -0.0013877500000000, -0.0004074900000000 ] - [ -0.0001223200000000, -0.0000017100000000, -0.0000287400000000 ] - [ 0.0000449400000000, 0.0000012100000000, 0.0000001700000000 ] - [ 0.0000305800000000, -0.0000865400000000, 0.0000147200000000 ] - [ 0.0000311800000000, 0.0000895900000000, 0.0000134400000000 ] - [ -0.0002878000000000, 0.0006068400000000, 0.0005941800000000 ] - [ -0.0002932400000000, -0.0006013100000000, 0.0005816300000000 ] - [ 0.0005579900000000, 0.0000030900000000, -0.0000009000000000 ] - [ -0.0013380500000000, -0.0000059600000000, -0.0011767800000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0004336200000000, 0.0003075800000000, 0.0001806700000000 ] - [ -0.0004831800000000, 0.0002217300000000, 0.0001806700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002436200000000 ] - [ 0.0000495600000000, -0.0005293100000000, 0.0001806700000000 ] - [ -0.0004835400000000, -0.0002249700000000, -0.0001155900000000 ] - [ 0.0004366000000000, -0.0003062800000000, -0.0001155900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000504800000000 ] - [ 0.0000469500000000, 0.0005312400000000, -0.0001155900000000 ] - [ -0.0051528400000000, 0.0090850900000000, -0.0049684800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015298800000000 ] - [ 0.0104443400000000, -0.0000800600000000, -0.0049684800000000 ] - [ -0.0052915000000000, -0.0090050400000000, -0.0049684800000000 ] - [ -0.0051565100000000, -0.0090917500000000, -0.0046893700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012227100000000 ] - [ -0.0052954300000000, 0.0090115400000000, -0.0046893700000000 ] - [ 0.0104519400000000, 0.0000802100000000, -0.0046893700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0910439700000000 ] - [ 0.0001912500000000, -0.0000046000000000, -0.0036576800000000 ] - [ -0.0000916400000000, 0.0001679200000000, -0.0036576800000000 ] - [ -0.0000996100000000, -0.0001633200000000, -0.0036576800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009816800000000 ] - [ -0.0001169700000000, -0.0000001700000000, 0.0003473500000000 ] - [ 0.0000586300000000, -0.0001012100000000, 0.0003473500000000 ] - [ 0.0000583400000000, 0.0001013800000000, 0.0003473500000000 ] - [ 0.0009311600000000, 0.0010993900000000, 0.0017280500000000 ] - [ -0.0004697300000000, 0.0002771900000000, 0.0005675500000000 ] - [ 0.0018440100000000, -0.0005723300000000, 0.0015849900000000 ] - [ 0.0026649400000000, 0.0131269200000000, 0.0186589900000000 ] - [ 0.0013459800000000, -0.0009829900000000, 0.0021512000000000 ] - [ -0.0000657700000000, -0.0001593300000000, 0.0009899400000000 ] - [ 0.0033226000000000, -0.0134410300000000, 0.0194059800000000 ] - [ 0.0022476200000000, 0.0006865900000000, 0.0019987700000000 ] - [ 0.0100357800000000, -0.0088713700000000, 0.0186589900000000 ] - [ 0.0004749200000000, 0.0002682000000000, 0.0005675500000000 ] - [ 0.0004865200000000, -0.0013561100000000, 0.0017280500000000 ] - [ -0.0014176600000000, -0.0013108000000000, 0.0015849900000000 ] - [ 0.0003194200000000, -0.0001110600000000, 0.0001600400000000 ] - [ 0.0001950900000000, -0.0000801000000000, 0.0000700800000000 ] - [ 0.0001823200000000, -0.0000835800000000, 0.0001629300000000 ] - [ 0.0002212700000000, -0.0001153900000000, 0.0000292200000000 ] - [ -0.0000107000000000, 0.0002493200000000, 0.0000292200000000 ] - [ -0.0000635300000000, 0.0003321500000000, 0.0001600400000000 ] - [ -0.0000187800000000, 0.0001996800000000, 0.0001629300000000 ] - [ -0.0000281800000000, 0.0002090000000000, 0.0000700800000000 ] - [ 0.0000358300000000, 0.0000880900000000, -0.0002595600000000 ] - [ 0.0000891500000000, 0.0001700300000000, -0.0003931300000000 ] - [ 0.0000823600000000, 0.0002205800000000, -0.0002597800000000 ] - [ 0.0000716600000000, 0.0002095000000000, -0.0003521400000000 ] - [ 0.0001026800000000, -0.0001622200000000, -0.0003931300000000 ] - [ 0.0001456000000000, -0.0001668100000000, -0.0003521400000000 ] - [ 0.0001498500000000, -0.0001816200000000, -0.0002597800000000 ] - [ 0.0000583700000000, -0.0000750700000000, -0.0002595600000000 ] - [ -0.0002172600000000, -0.0000426900000000, -0.0003521400000000 ] - [ -0.0000942000000000, -0.0000130100000000, -0.0002595600000000 ] - [ -0.0002322100000000, -0.0000389600000000, -0.0002597800000000 ] - [ -0.0001918300000000, -0.0000078100000000, -0.0003931300000000 ] - [ -0.0004263500000000, 0.0018831300000000, 0.0015849900000000 ] - [ -0.0000051900000000, -0.0005453900000000, 0.0005675500000000 ] - [ -0.0127007200000000, -0.0042555600000000, 0.0186589900000000 ] - [ -0.0014176900000000, 0.0002567100000000, 0.0017280500000000 ] - [ -0.0005292100000000, -0.0022897900000000, 0.0019987700000000 ] - [ -0.0001051000000000, 0.0001366300000000, 0.0009899400000000 ] - [ -0.0015242900000000, -0.0006741600000000, 0.0021512000000000 ] - [ -0.0133015700000000, 0.0038430600000000, 0.0194059800000000 ] - [ -0.0001669100000000, -0.0001289000000000, 0.0000700800000000 ] - [ -0.0002105600000000, -0.0001339300000000, 0.0000292200000000 ] - [ -0.0001635400000000, -0.0001161000000000, 0.0001629300000000 ] - [ -0.0002558900000000, -0.0002211000000000, 0.0001600400000000 ] - [ 0.0099789700000000, 0.0095979700000000, 0.0194059800000000 ] - [ 0.0001708700000000, 0.0000227000000000, 0.0009899400000000 ] - [ -0.0017184100000000, 0.0016032000000000, 0.0019987700000000 ] - [ 0.0001783000000000, 0.0016571500000000, 0.0021512000000000 ] - [ 0.0000461100000000, -0.0000010900000000, 0.0002695200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001098000000000 ] - [ -0.0000240000000000, -0.0000393800000000, 0.0002695200000000 ] - [ -0.0000221100000000, 0.0000404800000000, 0.0002695200000000 ] - [ 0.0005804600000000, -0.0009772700000000, -0.0022768800000000 ] - [ 0.0005561100000000, 0.0009913300000000, -0.0022768800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014860000000000 ] - [ -0.0011365700000000, -0.0000140600000000, -0.0022768800000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001242900000000, 0.0001198600000000, 0.0000932900000000 ] - [ 0.0001058600000000, -0.0001443100000000, 0.0001218500000000 ] - [ 0.0000324200000000, 0.0000938000000000, 0.0001194600000000 ] - [ -0.0002788200000000, -0.0003584200000000, 0.0002441800000000 ] - [ 0.0001835600000000, 0.0001934500000000, 0.0000551700000000 ] - [ -0.0002313400000000, -0.0000909700000000, -0.0000913300000000 ] - [ 0.0002207000000000, -0.0003027900000000, -0.0000938000000000 ] - [ -0.0000739400000000, 0.0001546700000000, -0.0003055900000000 ] - [ 0.0051526300000000, 0.0004945900000000, -0.0008839200000000 ] - [ -0.0035591100000000, -0.0000777400000000, 0.0009201400000000 ] - [ 0.0002762900000000, 0.0002755400000000, -0.0000111000000000 ] - [ 0.0006863500000000, -0.0016374400000000, -0.0000077300000000 ] - [ 0.0885226600000000, 0.0013781000000000, -0.0282948500000000 ] - [ 0.0000057900000000, -0.0015184400000000, 0.0011320600000000 ] - [ 0.0000616800000000, 0.0012757200000000, 0.0001785700000000 ] - [ -0.0014342800000000, -0.0005622200000000, 0.0004306600000000 ] - [ 0.0005152100000000, -0.0008911300000000, 0.0011255900000000 ] - [ 0.0001678500000000, 0.0006254900000000, -0.0002684700000000 ] - [ -0.0018820800000000, -0.0003767800000000, 0.0020304500000000 ] - [ 0.0037314700000000, 0.0035543100000000, 0.0030545300000000 ] - [ 0.0000989100000000, -0.0000176500000000, 0.0000151700000000 ] - [ -0.0000824000000000, 0.0000383000000000, -0.0000275500000000 ] - [ -0.0000169200000000, 0.0001050600000000, -0.0000103600000000 ] - [ 0.0000522400000000, -0.0001521400000000, 0.0001129000000000 ] - [ -0.1177934000000000, -0.0072875400000000, 0.0247222300000000 ] - [ 0.0004912600000000, 0.0003403600000000, -0.0005420900000000 ] - [ -0.0005167600000000, -0.0001288700000000, -0.0003654100000000 ] - [ 0.0004295400000000, 0.0002366700000000, -0.0003021100000000 ] - [ 0.0003415300000000, 0.0003604600000000, -0.0008484300000000 ] - [ 0.0054178400000000, -0.0001298200000000, 0.0036843800000000 ] - [ 0.0000538100000000, 0.0000600200000000, 0.0000814900000000 ] - [ 0.0000556500000000, 0.0002528500000000, 0.0002346800000000 ] - [ 0.0040766600000000, 0.0041997000000000, -0.0013281800000000 ] - [ 0.0038280600000000, -0.0007008300000000, -0.0008742600000000 ] - [ 0.0009894400000000, -0.0014232400000000, -0.0004712900000000 ] - [ 0.0011079500000000, 0.0003728200000000, -0.0004044100000000 ] - [ 0.0001224600000000, 0.0001108700000000, 0.0004019900000000 ] - [ 0.0003416700000000, -0.0000279900000000, 0.0002252300000000 ] - [ 0.0001494900000000, -0.0000669700000000, 0.0001843900000000 ] - [ 0.0002198200000000, -0.0000604900000000, 0.0002942800000000 ] - [ -0.0000427700000000, 0.0001932400000000, 0.0001948400000000 ] - [ -0.0000635800000000, 0.0002124400000000, 0.0001925200000000 ] - [ 0.0000479900000000, 0.0000849600000000, 0.0009252700000000 ] - [ -0.0000011400000000, 0.0001430400000000, 0.0001869800000000 ] - [ -0.0000063400000000, 0.0001910200000000, -0.0002241200000000 ] - [ 0.0000746300000000, 0.0002443900000000, -0.0001891500000000 ] - [ -0.0000381200000000, 0.0002089800000000, -0.0001860900000000 ] - [ 0.0002803800000000, 0.0004665000000000, -0.0002643800000000 ] - [ 0.0001759000000000, -0.0002203500000000, -0.0001729200000000 ] - [ 0.0002144100000000, -0.0001086700000000, -0.0003750400000000 ] - [ 0.0001439800000000, -0.0001508600000000, -0.0002300000000000 ] - [ 0.0001765900000000, -0.0000892600000000, -0.0001654200000000 ] - [ -0.0002405100000000, -0.0001460600000000, -0.0002090100000000 ] - [ -0.0002397000000000, 0.0000032100000000, -0.0002577600000000 ] - [ -0.0002571500000000, -0.0000404400000000, -0.0002929000000000 ] - [ -0.0001306900000000, -0.0000821900000000, -0.0001823900000000 ] - [ 0.0078012000000000, -0.0020410900000000, -0.0034978300000000 ] - [ 0.0024099800000000, 0.0003797100000000, -0.0012895300000000 ] - [ 0.0002094700000000, -0.0013727600000000, -0.0001446400000000 ] - [ 0.0000670900000000, 0.0008894900000000, -0.0002533200000000 ] - [ -0.0015982500000000, -0.0004856100000000, 0.0003365600000000 ] - [ 0.0015859200000000, 0.0003541100000000, -0.0003722300000000 ] - [ -0.0005478600000000, -0.0003786500000000, 0.0001935800000000 ] - [ 0.0005309800000000, 0.0009611700000000, -0.0002600400000000 ] - [ 0.0004513800000000, -0.0003208100000000, -0.0007545100000000 ] - [ -0.0001446700000000, -0.0001317900000000, 0.0001076200000000 ] - [ -0.0001823500000000, -0.0001423900000000, 0.0001880000000000 ] - [ -0.0001109400000000, -0.0000792800000000, 0.0002990800000000 ] - [ -0.0010804600000000, -0.0003192900000000, 0.0000987600000000 ] - [ 0.0001068100000000, 0.0000678000000000, 0.0000451000000000 ] - [ -0.0000301500000000, -0.0000055100000000, -0.0001129700000000 ] - [ 0.0001924300000000, 0.0029487100000000, 0.0017914800000000 ] - [ 0.0000865500000000, 0.0000135500000000, -0.0000076900000000 ] - [ -0.0002397500000000, -0.0000029000000000, 0.0000357600000000 ] - [ -0.0000050600000000, 0.0000330700000000, -0.0000146000000000 ] - [ -0.0000027100000000, -0.0000241500000000, -0.0000143900000000 ] - [ -0.0009006000000000, 0.0006923400000000, -0.0004041800000000 ] - [ -0.0009091500000000, -0.0006986500000000, 0.0004225200000000 ] - [ 0.0003905300000000, 0.0003019800000000, 0.0002170500000000 ] - [ 0.0001316800000000, 0.0001641300000000, 0.0003081900000000 ]- atom: 25 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001228000000000, -0.0001181700000000, 0.0002137100000000 ] - [ -0.0001092000000000, 0.0001502300000000, 0.0001846500000000 ] - [ -0.0000316300000000, -0.0000972200000000, 0.0001865400000000 ] - [ 0.0002799500000000, 0.0003577600000000, 0.0000617800000000 ] - [ -0.0001753300000000, -0.0001912200000000, -0.0003653000000000 ] - [ 0.0002331300000000, 0.0000894100000000, -0.0002152000000000 ] - [ -0.0002334200000000, 0.0003079400000000, -0.0002056600000000 ] - [ 0.0000730000000000, -0.0001549300000000, -0.0000010300000000 ] - [ -0.0052746700000000, -0.0005041500000000, 0.0005498800000000 ] - [ 0.0035504900000000, 0.0000817600000000, -0.0012150800000000 ] - [ -0.0002792100000000, -0.0002910800000000, -0.0002983200000000 ] - [ -0.0006868900000000, 0.0016423200000000, -0.0002957000000000 ] - [ -0.0931917200000000, -0.0017428200000000, 0.0302323600000000 ] - [ 0.0000500900000000, 0.0014624400000000, -0.0007970600000000 ] - [ -0.0000544700000000, -0.0012809800000000, 0.0001386800000000 ] - [ 0.0014538600000000, 0.0005701900000000, -0.0001203300000000 ] - [ -0.0005370000000000, 0.0009239000000000, -0.0011521200000000 ] - [ -0.0001625300000000, -0.0006300800000000, 0.0002665500000000 ] - [ 0.0019331100000000, 0.0003839100000000, -0.0020655300000000 ] - [ -0.0037591200000000, -0.0034429800000000, -0.0029279100000000 ] - [ -0.0001031100000000, 0.0000151600000000, -0.0000158600000000 ] - [ 0.0000832200000000, -0.0000374400000000, 0.0000241100000000 ] - [ 0.0000174200000000, -0.0001066700000000, 0.0000121500000000 ] - [ -0.0000464900000000, 0.0001484600000000, -0.0001164100000000 ] - [ 0.1224946900000000, 0.0077824600000000, -0.0270488300000000 ] - [ -0.0009066200000000, -0.0001987200000000, 0.0001196100000000 ] - [ 0.0001038800000000, 0.0002624800000000, -0.0000481400000000 ] - [ -0.0008464200000000, -0.0001385600000000, -0.0001095500000000 ] - [ 0.0000333100000000, -0.0002288100000000, 0.0013205700000000 ] - [ -0.0049958300000000, 0.0002631200000000, -0.0032509500000000 ] - [ 0.0003605400000000, 0.0000641500000000, 0.0003344700000000 ] - [ 0.0003618300000000, -0.0001278100000000, 0.0001792800000000 ] - [ -0.0039425900000000, -0.0039852800000000, 0.0010032800000000 ] - [ -0.0034822300000000, 0.0009760800000000, 0.0004456400000000 ] - [ -0.0006988300000000, 0.0017345700000000, 0.0000548900000000 ] - [ -0.0007996900000000, -0.0000922500000000, -0.0000215100000000 ] - [ 0.0002906800000000, -0.0002335100000000, 0.0000225100000000 ] - [ 0.0000741800000000, -0.0001008600000000, 0.0001882500000000 ] - [ 0.0002670000000000, -0.0000618600000000, 0.0002277200000000 ] - [ 0.0001931500000000, -0.0000667000000000, 0.0001232200000000 ] - [ -0.0000552400000000, 0.0002291900000000, 0.0002189400000000 ] - [ -0.0000328800000000, 0.0002092200000000, 0.0002212400000000 ] - [ -0.0001363200000000, 0.0003332300000000, -0.0005219200000000 ] - [ -0.0000953700000000, 0.0002788500000000, 0.0002270000000000 ] - [ 0.0001028100000000, 0.0002302500000000, -0.0001914200000000 ] - [ 0.0000196900000000, 0.0001757200000000, -0.0002273300000000 ] - [ 0.0001328800000000, 0.0002126100000000, -0.0002304700000000 ] - [ -0.0001836200000000, -0.0000436900000000, -0.0001518600000000 ] - [ 0.0001415100000000, -0.0000750500000000, -0.0002406200000000 ] - [ 0.0001023900000000, -0.0001872500000000, -0.0000351500000000 ] - [ 0.0001754700000000, -0.0001457500000000, -0.0001821300000000 ] - [ 0.0001394800000000, -0.0002074600000000, -0.0002492200000000 ] - [ -0.0001744300000000, 0.0000173700000000, -0.0002059200000000 ] - [ -0.0001742600000000, -0.0001300700000000, -0.0001555600000000 ] - [ -0.0001576700000000, -0.0000883900000000, -0.0001184700000000 ] - [ -0.0002842300000000, -0.0000460300000000, -0.0002306800000000 ] - [ -0.0079493400000000, 0.0016800900000000, 0.0031679000000000 ] - [ -0.0023184400000000, -0.0007853100000000, 0.0008450200000000 ] - [ -0.0001258400000000, 0.0009776000000000, -0.0002739500000000 ] - [ 0.0000202100000000, -0.0013204200000000, -0.0001604300000000 ] - [ 0.0015187900000000, 0.0000623700000000, 0.0000765900000000 ] - [ -0.0016950800000000, -0.0007715900000000, 0.0007833300000000 ] - [ 0.0004557900000000, -0.0000348700000000, 0.0002216900000000 ] - [ -0.0006352800000000, -0.0013851100000000, 0.0006762100000000 ] - [ -0.0007604300000000, 0.0000240900000000, 0.0011412400000000 ] - [ -0.0001721800000000, -0.0001598400000000, 0.0003106400000000 ] - [ -0.0001328400000000, -0.0001505000000000, 0.0002277800000000 ] - [ -0.0002059800000000, -0.0002148300000000, 0.0001177200000000 ] - [ 0.0008012200000000, 0.0006215400000000, 0.0003028900000000 ] - [ -0.0004199500000000, 0.0002274400000000, 0.0003621000000000 ] - [ -0.0002882300000000, 0.0003090800000000, 0.0005320100000000 ] - [ -0.0004934300000000, -0.0026652700000000, -0.0013853600000000 ] - [ -0.0000922900000000, -0.0000157800000000, 0.0000044200000000 ] - [ 0.0002371300000000, 0.0000040600000000, -0.0000350500000000 ] - [ 0.0000078700000000, -0.0000358500000000, 0.0000168600000000 ] - [ 0.0000042800000000, 0.0000315700000000, 0.0000125300000000 ] - [ 0.0009076400000000, -0.0007766400000000, 0.0004761000000000 ] - [ 0.0009167600000000, 0.0006935400000000, -0.0004335100000000 ] - [ -0.0004017500000000, -0.0003141000000000, -0.0002237800000000 ] - [ -0.0001125400000000, -0.0001482800000000, -0.0003087500000000 ]- atom: 25 displacement: [ -0.0049999999928896, 0.0086602540419496, 0.0000000000000000 ] forces: - [ -0.0000233400000000, 0.0000535900000000, 0.0001806100000000 ] - [ -0.0001536600000000, 0.0000652600000000, 0.0000741300000000 ] - [ 0.0000066400000000, 0.0000739700000000, 0.0002458700000000 ] - [ 0.0000992000000000, 0.0000880600000000, 0.0000938500000000 ] - [ 0.0002083000000000, 0.0000393600000000, -0.0000933000000000 ] - [ 0.0000563800000000, 0.0000891400000000, -0.0002105700000000 ] - [ -0.0000928200000000, 0.0000966500000000, -0.0004570700000000 ] - [ 0.0000039800000000, -0.0001385100000000, -0.0001109600000000 ] - [ -0.0020958600000000, 0.0012692600000000, 0.0002698600000000 ] - [ 0.0011974500000000, 0.0000712500000000, -0.0003786500000000 ] - [ 0.0002752200000000, 0.0001207700000000, -0.0000520300000000 ] - [ 0.0000585200000000, -0.0003593500000000, -0.0005456700000000 ] - [ -0.0462650300000000, 0.0089106600000000, 0.0156580000000000 ] - [ 0.0000818900000000, -0.0010231500000000, -0.0000062500000000 ] - [ 0.0011551000000000, -0.0012559700000000, 0.0010451000000000 ] - [ -0.0006744400000000, 0.0004005300000000, -0.0001757600000000 ] - [ 0.0001428800000000, -0.0005713800000000, 0.0003316900000000 ] - [ 0.0000755100000000, -0.0003101100000000, 0.0003228900000000 ] - [ 0.0015165200000000, 0.0004611500000000, -0.0015774700000000 ] - [ 0.0034972900000000, 0.0105089100000000, 0.0100295700000000 ] - [ -0.0000658100000000, -0.0000652400000000, -0.0000526700000000 ] - [ 0.0000102300000000, -0.0000797900000000, -0.0000083200000000 ] - [ 0.0000404400000000, 0.0000062000000000, -0.0000100200000000 ] - [ -0.0000121300000000, 0.0000243800000000, -0.0000989900000000 ] - [ 0.0535793300000000, -0.0286794500000000, -0.0242560500000000 ] - [ -0.0003167800000000, 0.0004759200000000, -0.0001087300000000 ] - [ -0.0002212200000000, 0.0000841300000000, -0.0002000900000000 ] - [ -0.0003622100000000, 0.0003585800000000, 0.0000509000000000 ] - [ -0.0001257400000000, -0.0002473200000000, 0.0007839200000000 ] - [ -0.0022218300000000, -0.0008935800000000, -0.0014389200000000 ] - [ 0.0001196100000000, 0.0001655200000000, 0.0000938500000000 ] - [ 0.0002855800000000, 0.0000687800000000, 0.0001575900000000 ] - [ 0.0044019200000000, 0.0003805900000000, -0.0014288300000000 ] - [ -0.0030431600000000, 0.0009162400000000, 0.0006008300000000 ] - [ -0.0010097900000000, 0.0019382500000000, -0.0003465100000000 ] - [ 0.0014682700000000, 0.0013425800000000, 0.0011140300000000 ] - [ 0.0003967400000000, 0.0001585400000000, 0.0005844300000000 ] - [ 0.0001729800000000, -0.0000442700000000, 0.0001627400000000 ] - [ 0.0002353900000000, -0.0000962600000000, 0.0002258500000000 ] - [ 0.0002032300000000, -0.0000521900000000, 0.0002109800000000 ] - [ -0.0000590900000000, 0.0002208700000000, 0.0001936900000000 ] - [ -0.0000129100000000, 0.0002036900000000, 0.0002487600000000 ] - [ -0.0004349000000000, 0.0006888400000000, -0.0005328600000000 ] - [ -0.0000551000000000, 0.0002619000000000, 0.0002231800000000 ] - [ 0.0000221000000000, 0.0001793900000000, -0.0001687700000000 ] - [ 0.0000621500000000, 0.0001837900000000, -0.0002234800000000 ] - [ 0.0000510900000000, 0.0001982300000000, -0.0002052000000000 ] - [ 0.0000226500000000, 0.0001059200000000, -0.0000903700000000 ] - [ 0.0000972600000000, -0.0001640400000000, -0.0002595800000000 ] - [ 0.0001318100000000, -0.0001819200000000, -0.0001059200000000 ] - [ 0.0001320900000000, -0.0000986400000000, -0.0002719000000000 ] - [ 0.0001685500000000, -0.0001212400000000, -0.0001585300000000 ] - [ -0.0002481400000000, -0.0000561700000000, -0.0001631700000000 ] - [ -0.0001205800000000, -0.0001287700000000, -0.0000488900000000 ] - [ -0.0002035500000000, -0.0000360700000000, -0.0002356500000000 ] - [ -0.0002292000000000, -0.0000472200000000, -0.0002228100000000 ] - [ -0.0082859000000000, -0.0003325100000000, 0.0028485700000000 ] - [ -0.0021856900000000, -0.0004015400000000, -0.0009580700000000 ] - [ -0.0003945700000000, 0.0037261000000000, -0.0004632200000000 ] - [ 0.0003738400000000, 0.0009537300000000, 0.0000095800000000 ] - [ -0.0003598400000000, -0.0006593300000000, 0.0005531500000000 ] - [ -0.0009643700000000, -0.0005179800000000, 0.0004124300000000 ] - [ 0.0003907400000000, -0.0005712100000000, 0.0003128000000000 ] - [ 0.0000910200000000, 0.0000932100000000, 0.0001641700000000 ] - [ -0.0003774800000000, -0.0000913200000000, 0.0004746600000000 ] - [ -0.0001623100000000, -0.0001584000000000, 0.0003169300000000 ] - [ -0.0001687600000000, -0.0001475200000000, 0.0002118400000000 ] - [ -0.0001980900000000, -0.0001645600000000, 0.0000971800000000 ] - [ 0.0022721300000000, 0.0004665700000000, -0.0015979300000000 ] - [ -0.0003056600000000, 0.0002096300000000, 0.0002900800000000 ] - [ -0.0003046900000000, 0.0003721900000000, 0.0003581700000000 ] - [ -0.0001298400000000, 0.0005504700000000, 0.0003688400000000 ] - [ -0.0000387600000000, 0.0000693600000000, -0.0000354800000000 ] - [ 0.0000792200000000, 0.0000188700000000, -0.0000314200000000 ] - [ 0.0000404200000000, -0.0000391600000000, 0.0000118600000000 ] - [ -0.0000350200000000, -0.0000123800000000, -0.0000192900000000 ] - [ -0.0006889800000000, 0.0010831600000000, -0.0022188500000000 ] - [ -0.0003882100000000, 0.0000405200000000, 0.0003106000000000 ] - [ -0.0001463700000000, -0.0001696900000000, -0.0002151800000000 ] - [ -0.0000418100000000, 0.0001214800000000, 0.0001402400000000 ]- atom: 25 displacement: [ 0.0049999999928896, -0.0086602540419496, 0.0000000000000000 ] forces: - [ 0.0000239400000000, -0.0000526400000000, 0.0001427100000000 ] - [ 0.0001530500000000, -0.0000615100000000, 0.0002492600000000 ] - [ -0.0000070500000000, -0.0000733100000000, 0.0000748500000000 ] - [ -0.0000997700000000, -0.0000892300000000, 0.0002276000000000 ] - [ -0.0002099300000000, -0.0000334800000000, -0.0002298700000000 ] - [ -0.0000572700000000, -0.0000911200000000, -0.0001111800000000 ] - [ 0.0000838400000000, -0.0000956300000000, 0.0001345100000000 ] - [ -0.0000046000000000, 0.0001365600000000, -0.0002090000000000 ] - [ 0.0021050100000000, -0.0012847000000000, -0.0005846900000000 ] - [ -0.0012041700000000, -0.0000674800000000, 0.0000593800000000 ] - [ -0.0002840600000000, -0.0001390000000000, -0.0002785100000000 ] - [ -0.0000658800000000, 0.0003640000000000, 0.0002149500000000 ] - [ 0.0456562000000000, -0.0092478400000000, -0.0151078100000000 ] - [ -0.0000922100000000, 0.0010862500000000, 0.0003268600000000 ] - [ -0.0011749100000000, 0.0012464400000000, -0.0007380400000000 ] - [ 0.0007053400000000, -0.0003644900000000, 0.0005013800000000 ] - [ -0.0001451300000000, 0.0005645800000000, -0.0003331100000000 ] - [ -0.0000688600000000, 0.0003068500000000, -0.0003232400000000 ] - [ -0.0015171100000000, -0.0004554500000000, 0.0015589100000000 ] - [ -0.0033967200000000, -0.0105692500000000, -0.0099842400000000 ] - [ 0.0000663500000000, 0.0000651000000000, 0.0000557300000000 ] - [ -0.0000108700000000, 0.0000807300000000, 0.0000071000000000 ] - [ -0.0000431600000000, -0.0000055200000000, 0.0000116600000000 ] - [ 0.0000158400000000, -0.0000265200000000, 0.0000979200000000 ] - [ -0.0534804900000000, 0.0293051800000000, 0.0233725800000000 ] - [ -0.0000824100000000, -0.0003474600000000, -0.0002967200000000 ] - [ -0.0001900000000000, 0.0000523600000000, -0.0002034400000000 ] - [ -0.0000465700000000, -0.0002203000000000, -0.0004558700000000 ] - [ 0.0005363700000000, 0.0003793900000000, -0.0003707500000000 ] - [ 0.0026413800000000, 0.0010345600000000, 0.0018498400000000 ] - [ 0.0002925100000000, -0.0000323100000000, 0.0003135500000000 ] - [ 0.0001266800000000, 0.0000633100000000, 0.0002483200000000 ] - [ -0.0040803700000000, -0.0000962400000000, 0.0010153000000000 ] - [ 0.0033795700000000, -0.0006382700000000, -0.0010326000000000 ] - [ 0.0013361900000000, -0.0016573300000000, -0.0000524000000000 ] - [ -0.0011573300000000, -0.0010398600000000, -0.0015119500000000 ] - [ 0.0000120200000000, -0.0002936900000000, -0.0001814900000000 ] - [ 0.0002409800000000, -0.0000900100000000, 0.0002429500000000 ] - [ 0.0001782700000000, -0.0000404100000000, 0.0001799500000000 ] - [ 0.0002091000000000, -0.0000815800000000, 0.0001961000000000 ] - [ -0.0000321300000000, 0.0002018300000000, 0.0002130700000000 ] - [ -0.0000779000000000, 0.0002203400000000, 0.0001600100000000 ] - [ 0.0003425400000000, -0.0002647500000000, 0.0009226900000000 ] - [ -0.0000330600000000, 0.0001618900000000, 0.0001814000000000 ] - [ 0.0000694300000000, 0.0002427500000000, -0.0002419400000000 ] - [ 0.0000257100000000, 0.0002380900000000, -0.0001836300000000 ] - [ 0.0000367500000000, 0.0002271800000000, -0.0002004400000000 ] - [ 0.0000684600000000, 0.0003187400000000, -0.0003194800000000 ] - [ 0.0002249200000000, -0.0001269800000000, -0.0001473000000000 ] - [ 0.0001908400000000, -0.0001078900000000, -0.0002997800000000 ] - [ 0.0001908900000000, -0.0001917300000000, -0.0001350600000000 ] - [ 0.0001522800000000, -0.0001701300000000, -0.0002485200000000 ] - [ -0.0001635300000000, -0.0000780600000000, -0.0002449200000000 ] - [ -0.0002919400000000, -0.0000026200000000, -0.0003585700000000 ] - [ -0.0002093200000000, -0.0000976500000000, -0.0001716700000000 ] - [ -0.0001814100000000, -0.0000880700000000, -0.0001820200000000 ] - [ 0.0082135000000000, -0.0000633300000000, -0.0032408400000000 ] - [ 0.0023436400000000, 0.0000152300000000, 0.0005743400000000 ] - [ 0.0004899900000000, -0.0042011900000000, 0.0000588800000000 ] - [ -0.0002868300000000, -0.0013742700000000, -0.0004133500000000 ] - [ 0.0002691900000000, 0.0002329100000000, -0.0001465300000000 ] - [ 0.0008800800000000, 0.0000938800000000, -0.0000045000000000 ] - [ -0.0004819400000000, 0.0001720700000000, 0.0000887100000000 ] - [ -0.0001796200000000, -0.0005162800000000, 0.0002461500000000 ] - [ 0.0000590600000000, -0.0001987600000000, -0.0000698100000000 ] - [ -0.0001596300000000, -0.0001278300000000, 0.0000900400000000 ] - [ -0.0001508200000000, -0.0001401200000000, 0.0001958500000000 ] - [ -0.0001223800000000, -0.0001234500000000, 0.0003130700000000 ] - [ -0.0026127800000000, -0.0001838800000000, 0.0020243700000000 ] - [ -0.0000171500000000, 0.0000755900000000, 0.0001156800000000 ] - [ -0.0000157400000000, -0.0000730000000000, 0.0000519900000000 ] - [ -0.0001906200000000, -0.0002805500000000, 0.0000295400000000 ] - [ 0.0000340300000000, -0.0000726900000000, 0.0000335200000000 ] - [ -0.0000832500000000, -0.0000168400000000, 0.0000334300000000 ] - [ -0.0000379000000000, 0.0000375300000000, -0.0000097700000000 ] - [ 0.0000367500000000, 0.0000195700000000, 0.0000172300000000 ] - [ 0.0007955700000000, -0.0012625800000000, 0.0024429200000000 ] - [ 0.0003820400000000, -0.0000391600000000, -0.0003135800000000 ] - [ 0.0001342200000000, 0.0001771700000000, 0.0002154200000000 ] - [ 0.0000443300000000, -0.0001236500000000, -0.0001530700000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000706400000000, -0.0000636000000000, 0.0003302800000000 ] - [ 0.0000217900000000, 0.0002356100000000, 0.0001344700000000 ] - [ 0.0002116800000000, -0.0004660700000000, -0.0001794700000000 ] - [ -0.0001240700000000, -0.0001060700000000, 0.0001924700000000 ] - [ 0.0008859600000000, 0.0010722100000000, -0.0002455900000000 ] - [ -0.0001080100000000, -0.0000592100000000, -0.0002078300000000 ] - [ -0.0003979600000000, 0.0003309000000000, 0.0007805200000000 ] - [ -0.0000022100000000, -0.0000488400000000, -0.0001880000000000 ] - [ -0.0056516200000000, 0.0006097500000000, -0.0003404900000000 ] - [ -0.0017387400000000, 0.0002685400000000, 0.0007729000000000 ] - [ -0.0000838000000000, -0.0001644200000000, 0.0000915600000000 ] - [ 0.0002864400000000, -0.0012000200000000, 0.0004507300000000 ] - [ -0.0350116000000000, -0.0012143500000000, 0.0256162600000000 ] - [ 0.0006226000000000, 0.0001351300000000, 0.0005111500000000 ] - [ 0.0003311300000000, 0.0001660100000000, 0.0002376000000000 ] - [ 0.0002527800000000, -0.0006729600000000, 0.0001200500000000 ] - [ 0.0003539200000000, -0.0004978100000000, 0.0019405600000000 ] - [ 0.0000399300000000, 0.0000088600000000, 0.0007749400000000 ] - [ -0.0005161500000000, -0.0008703100000000, 0.0017954500000000 ] - [ 0.0083005400000000, 0.0169904400000000, 0.0191535000000000 ] - [ -0.0000955100000000, -0.0000117600000000, -0.0001827700000000 ] - [ -0.0000378800000000, 0.0001417400000000, -0.0000488900000000 ] - [ -0.0001182300000000, -0.0001065700000000, -0.0001422900000000 ] - [ 0.0005080500000000, -0.0003409900000000, -0.0000561500000000 ] - [ 0.0255944500000000, -0.0126648000000000, -0.0541650800000000 ] - [ -0.0005364400000000, -0.0000214700000000, -0.0004682300000000 ] - [ -0.0003690100000000, -0.0000258500000000, -0.0003240700000000 ] - [ -0.0003058000000000, 0.0003023200000000, -0.0004991300000000 ] - [ -0.0008813100000000, 0.0000232300000000, 0.0017095200000000 ] - [ 0.0036812700000000, -0.0000400100000000, 0.0025654200000000 ] - [ 0.0002371000000000, 0.0001002200000000, 0.0000052400000000 ] - [ 0.0000835900000000, 0.0002644700000000, 0.0000058900000000 ] - [ 0.0032176500000000, 0.0022391100000000, -0.0029064800000000 ] - [ -0.0001047600000000, 0.0002190600000000, -0.0007241200000000 ] - [ 0.0003735100000000, 0.0000788700000000, -0.0004825900000000 ] - [ -0.0006097900000000, 0.0018083600000000, -0.0006891400000000 ] - [ 0.0003971900000000, 0.0004799500000000, 0.0010118900000000 ] - [ 0.0002277600000000, -0.0000992300000000, 0.0002931700000000 ] - [ 0.0001885400000000, -0.0000514700000000, 0.0002234500000000 ] - [ 0.0002938600000000, -0.0000074400000000, 0.0001583400000000 ] - [ -0.0000608900000000, 0.0000909600000000, 0.0001982700000000 ] - [ -0.0000368800000000, 0.0001972600000000, 0.0002521000000000 ] - [ 0.0006196100000000, -0.0004851200000000, 0.0000536500000000 ] - [ -0.0000317000000000, 0.0003270900000000, 0.0002763400000000 ] - [ 0.0000306000000000, 0.0001995500000000, -0.0002383500000000 ] - [ 0.0000489300000000, 0.0001899200000000, -0.0001653900000000 ] - [ 0.0000267900000000, 0.0002441800000000, -0.0002389100000000 ] - [ -0.0000103900000000, 0.0003077900000000, -0.0003300400000000 ] - [ 0.0001050400000000, -0.0001431800000000, -0.0002705900000000 ] - [ 0.0000915400000000, -0.0002160300000000, 0.0000916800000000 ] - [ 0.0002569100000000, -0.0002876000000000, 0.0000876000000000 ] - [ 0.0002053000000000, -0.0000763100000000, -0.0001322600000000 ] - [ -0.0002591900000000, -0.0002115700000000, -0.0002174100000000 ] - [ -0.0002118900000000, -0.0001097300000000, -0.0002192100000000 ] - [ -0.0002966200000000, 0.0000214000000000, -0.0002091800000000 ] - [ -0.0001848700000000, -0.0000556400000000, -0.0001888900000000 ] - [ 0.0024433300000000, -0.0001742900000000, -0.0029161800000000 ] - [ -0.0010362400000000, -0.0010779000000000, -0.0006659900000000 ] - [ -0.0001068000000000, -0.0010532800000000, -0.0007317500000000 ] - [ 0.0004590400000000, -0.0002788800000000, -0.0004808900000000 ] - [ -0.0005328700000000, -0.0000783000000000, 0.0010627200000000 ] - [ 0.0004619900000000, 0.0000329900000000, -0.0002749600000000 ] - [ -0.0001459800000000, -0.0001365800000000, 0.0001620300000000 ] - [ 0.0003212700000000, 0.0002396400000000, -0.0002755300000000 ] - [ -0.0008838400000000, -0.0005553200000000, 0.0000704700000000 ] - [ -0.0001689200000000, -0.0001284600000000, 0.0001992300000000 ] - [ -0.0001163400000000, -0.0001562400000000, 0.0002501300000000 ] - [ -0.0001388600000000, -0.0001375300000000, 0.0002773800000000 ] - [ -0.0019773500000000, -0.0010242200000000, 0.0018501900000000 ] - [ -0.0000076500000000, -0.0001360000000000, -0.0000426400000000 ] - [ -0.0000729900000000, 0.0000179800000000, -0.0000435600000000 ] - [ 0.0000081900000000, 0.0020823500000000, 0.0012233800000000 ] - [ -0.0000425300000000, -0.0000509900000000, -0.0001858300000000 ] - [ -0.0000986200000000, 0.0000224200000000, 0.0000542400000000 ] - [ -0.0000482500000000, 0.0000570700000000, -0.0000205000000000 ] - [ 0.0000150300000000, -0.0000198100000000, -0.0000402400000000 ] - [ 0.0024506500000000, -0.0042457200000000, 0.0033577900000000 ] - [ -0.0003191700000000, 0.0002047700000000, 0.0007246100000000 ] - [ 0.0000681700000000, -0.0000260400000000, 0.0004051000000000 ] - [ -0.0001697400000000, -0.0001121400000000, 0.0002663600000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000698800000000, 0.0000678300000000, -0.0000180700000000 ] - [ -0.0000225800000000, -0.0002335500000000, 0.0001822600000000 ] - [ -0.0002172500000000, 0.0004759000000000, 0.0005029300000000 ] - [ 0.0001294600000000, 0.0001122300000000, 0.0001228300000000 ] - [ -0.0009101600000000, -0.0011093900000000, -0.0000713400000000 ] - [ 0.0001086700000000, 0.0000593600000000, -0.0001086900000000 ] - [ 0.0004000900000000, -0.0003334700000000, -0.0011236900000000 ] - [ -0.0000010400000000, 0.0000456200000000, -0.0001250300000000 ] - [ 0.0055646600000000, -0.0005929800000000, 0.0000664000000000 ] - [ 0.0017478500000000, -0.0002716400000000, -0.0010928900000000 ] - [ 0.0000801700000000, 0.0001547200000000, -0.0004104200000000 ] - [ -0.0002886200000000, 0.0011952100000000, -0.0007655700000000 ] - [ 0.0348206000000000, 0.0012114000000000, -0.0255761100000000 ] - [ -0.0006474400000000, -0.0000849600000000, -0.0002072700000000 ] - [ -0.0003176800000000, -0.0001730900000000, 0.0000828100000000 ] - [ -0.0002500100000000, 0.0006692600000000, 0.0002030600000000 ] - [ -0.0003619500000000, 0.0004927200000000, -0.0019389900000000 ] - [ -0.0000318500000000, -0.0000040100000000, -0.0007815600000000 ] - [ 0.0005133800000000, 0.0008701200000000, -0.0017874200000000 ] - [ -0.0080253700000000, -0.0165146300000000, -0.0189097700000000 ] - [ 0.0000953300000000, 0.0000116900000000, 0.0001825200000000 ] - [ 0.0000381600000000, -0.0001465400000000, 0.0000464100000000 ] - [ 0.0001183200000000, 0.0001058100000000, 0.0001417100000000 ] - [ -0.0005176000000000, 0.0003583900000000, 0.0000459200000000 ] - [ -0.0261334700000000, 0.0124632500000000, 0.0535489900000000 ] - [ 0.0001306100000000, 0.0001446000000000, 0.0000636800000000 ] - [ -0.0000464100000000, 0.0001554900000000, -0.0000827000000000 ] - [ -0.0001079100000000, -0.0001704600000000, 0.0000909800000000 ] - [ 0.0012821500000000, 0.0001051800000000, -0.0012768500000000 ] - [ -0.0032612400000000, 0.0001673000000000, -0.0021476600000000 ] - [ 0.0001759900000000, 0.0000290700000000, 0.0004025300000000 ] - [ 0.0003314900000000, -0.0001341600000000, 0.0004034500000000 ] - [ -0.0028730500000000, -0.0019464400000000, 0.0025102100000000 ] - [ 0.0004154500000000, 0.0000618600000000, 0.0003295000000000 ] - [ -0.0000510600000000, 0.0002105300000000, 0.0000720800000000 ] - [ 0.0009206600000000, -0.0015465400000000, 0.0002649900000000 ] - [ 0.0000123300000000, -0.0006242900000000, -0.0006225100000000 ] - [ 0.0001847300000000, -0.0000300300000000, 0.0001142900000000 ] - [ 0.0002254900000000, -0.0000813200000000, 0.0001837400000000 ] - [ 0.0001177600000000, -0.0001253000000000, 0.0002527500000000 ] - [ -0.0000326400000000, 0.0003350100000000, 0.0002102100000000 ] - [ -0.0000575500000000, 0.0002254000000000, 0.0001607200000000 ] - [ -0.0007267900000000, 0.0009196300000000, 0.0003618700000000 ] - [ -0.0000622300000000, 0.0000941100000000, 0.0001307000000000 ] - [ 0.0000667000000000, 0.0002234400000000, -0.0001715400000000 ] - [ 0.0000425400000000, 0.0002311500000000, -0.0002436000000000 ] - [ 0.0000622500000000, 0.0001789900000000, -0.0001707200000000 ] - [ 0.0001019700000000, 0.0001065500000000, -0.0000777700000000 ] - [ 0.0002159700000000, -0.0001505900000000, -0.0001371000000000 ] - [ 0.0002272700000000, -0.0000758000000000, -0.0004984900000000 ] - [ 0.0000612300000000, -0.0000005000000000, -0.0005031600000000 ] - [ 0.0001135000000000, -0.0002206500000000, -0.0002784400000000 ] - [ -0.0001516100000000, 0.0000857100000000, -0.0001881700000000 ] - [ -0.0002030800000000, -0.0000180000000000, -0.0001906300000000 ] - [ -0.0001163900000000, -0.0001545800000000, -0.0001968000000000 ] - [ -0.0002275800000000, -0.0000764600000000, -0.0002177200000000 ] - [ -0.0023354500000000, -0.0002357600000000, 0.0025006500000000 ] - [ 0.0012015300000000, 0.0006640900000000, 0.0002888200000000 ] - [ 0.0002025600000000, 0.0006560600000000, 0.0003220700000000 ] - [ -0.0003652000000000, -0.0001408800000000, 0.0000735200000000 ] - [ 0.0004314700000000, -0.0003277200000000, -0.0006228200000000 ] - [ -0.0005518300000000, -0.0004562100000000, 0.0006873200000000 ] - [ 0.0000544100000000, -0.0002785100000000, 0.0002470900000000 ] - [ -0.0004136400000000, -0.0006644200000000, 0.0006870300000000 ] - [ 0.0005726600000000, 0.0002814400000000, 0.0003791700000000 ] - [ -0.0001487600000000, -0.0001612800000000, 0.0002109100000000 ] - [ -0.0002038100000000, -0.0001325600000000, 0.0001581900000000 ] - [ -0.0001787100000000, -0.0001548400000000, 0.0001332300000000 ] - [ 0.0016465500000000, 0.0012981100000000, -0.0014191800000000 ] - [ -0.0003123900000000, 0.0004262400000000, 0.0004538600000000 ] - [ -0.0002461300000000, 0.0002778200000000, 0.0004530400000000 ] - [ -0.0003290900000000, -0.0017880900000000, -0.0008113500000000 ] - [ 0.0000394200000000, 0.0000507600000000, 0.0001864000000000 ] - [ 0.0001041500000000, -0.0000210400000000, -0.0000603800000000 ] - [ 0.0000531200000000, -0.0000595600000000, 0.0000217900000000 ] - [ -0.0000146100000000, 0.0000251900000000, 0.0000381500000000 ] - [ -0.0023506100000000, 0.0040641300000000, -0.0032755000000000 ] - [ 0.0003142400000000, -0.0002030700000000, -0.0007258200000000 ] - [ -0.0000710100000000, 0.0000251100000000, -0.0004067100000000 ] - [ 0.0001690200000000, 0.0001068700000000, -0.0002763200000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0020496900000000, -0.0047370700000000, 0.0002993000000000 ] - [ 0.0024723300000000, 0.0001713400000000, 0.0008526900000000 ] - [ -0.0019751600000000, -0.0018842300000000, -0.0006719700000000 ] - [ -0.0000391300000000, 0.0004194200000000, 0.0001593300000000 ] - [ 0.0024969800000000, -0.0001782600000000, 0.0005383700000000 ] - [ 0.0020235200000000, 0.0047049600000000, -0.0000187700000000 ] - [ -0.0019839000000000, 0.0018845500000000, -0.0010001500000000 ] - [ -0.0000434700000000, -0.0004219400000000, -0.0001589900000000 ] - [ -0.0002565100000000, -0.0000143200000000, -0.0001598100000000 ] - [ 0.0002996400000000, -0.0000338100000000, -0.0000779500000000 ] - [ 0.0000202700000000, -0.0001685100000000, -0.0002127200000000 ] - [ 0.0000416000000000, 0.0001387500000000, -0.0001867900000000 ] - [ -0.0002547200000000, 0.0000146800000000, 0.0001592700000000 ] - [ 0.0002970900000000, 0.0000338300000000, 0.0002399700000000 ] - [ 0.0000447400000000, -0.0001409600000000, 0.0001313700000000 ] - [ 0.0000217800000000, 0.0001679400000000, 0.0001065500000000 ] - [ -0.0001196700000000, 0.0000000200000000, 0.0000453600000000 ] - [ 0.0000467500000000, 0.0000000500000000, -0.0000002300000000 ] - [ 0.0000303000000000, -0.0000844100000000, -0.0000223500000000 ] - [ 0.0000301600000000, 0.0000862800000000, -0.0000226700000000 ] - [ -0.0013402600000000, -0.0000045100000000, -0.0011355900000000 ] - [ 0.0005609900000000, 0.0000012700000000, -0.0000001300000000 ] - [ -0.0002872000000000, -0.0006062500000000, 0.0005656000000000 ] - [ -0.0002908500000000, 0.0006073100000000, 0.0005712400000000 ] - [ -0.0001171800000000, 0.0000773300000000, -0.0002431300000000 ] - [ -0.0004454700000000, 0.0000234800000000, -0.0003023200000000 ] - [ -0.0002144000000000, 0.0001086200000000, -0.0002535800000000 ] - [ -0.0002115000000000, 0.0000218800000000, -0.0001888000000000 ] - [ 0.0002967000000000, 0.0000567900000000, 0.0001623800000000 ] - [ -0.0000316700000000, 0.0001113500000000, 0.0000997600000000 ] - [ 0.0002041500000000, 0.0001095200000000, 0.0002172500000000 ] - [ 0.0002020100000000, 0.0000250700000000, 0.0001519900000000 ] - [ 0.0002402700000000, 0.0001371500000000, -0.0002288300000000 ] - [ 0.0001090100000000, 0.0001374200000000, -0.0001258700000000 ] - [ 0.0001651900000000, 0.0001688600000000, -0.0002298200000000 ] - [ 0.0001362300000000, 0.0000242900000000, -0.0001327200000000 ] - [ -0.0007136200000000, -0.0014560900000000, 0.0026162800000000 ] - [ -0.0007031200000000, -0.0010384300000000, -0.0001127600000000 ] - [ 0.0006042700000000, 0.0000012300000000, 0.0002723000000000 ] - [ 0.0003316100000000, -0.0000454400000000, 0.0000338900000000 ] - [ -0.0012652600000000, 0.0007339400000000, 0.0001846700000000 ] - [ 0.0001978200000000, -0.0001837400000000, 0.0001905400000000 ] - [ 0.0007881600000000, 0.0004901500000000, 0.0026123000000000 ] - [ 0.0002334200000000, 0.0001509700000000, 0.0003817500000000 ] - [ 0.0002925600000000, 0.0006078400000000, -0.0002159000000000 ] - [ -0.0011709900000000, -0.0003075000000000, -0.0002223500000000 ] - [ 0.0008689600000000, -0.0000390400000000, 0.0021835900000000 ] - [ 0.0003302300000000, 0.0002789400000000, -0.0000244500000000 ] - [ 0.0016306700000000, 0.0019272600000000, -0.0050926700000000 ] - [ 0.0000752000000000, -0.0001143700000000, -0.0002601900000000 ] - [ 0.0003878700000000, -0.0001845200000000, 0.0001318300000000 ] - [ 0.0002885100000000, 0.0000113900000000, -0.0002119400000000 ] - [ -0.0011210100000000, 0.0009053800000000, -0.0005221700000000 ] - [ -0.0010936800000000, 0.0012997100000000, 0.0021844600000000 ] - [ 0.0001887800000000, -0.0001319800000000, -0.0001339300000000 ] - [ -0.0000871300000000, -0.0000873600000000, -0.0003717500000000 ] - [ 0.0001472400000000, -0.0002219700000000, -0.0001386300000000 ] - [ -0.0000125100000000, -0.0002164700000000, -0.0001895300000000 ] - [ -0.0000194400000000, -0.0001094000000000, -0.0001712800000000 ] - [ 0.0000602600000000, -0.0002359900000000, -0.0002277700000000 ] - [ 0.0000557600000000, -0.0002039600000000, 0.0002677200000000 ] - [ -0.0001033500000000, -0.0002088900000000, 0.0002149900000000 ] - [ -0.0000312500000000, -0.0001884200000000, 0.0001777300000000 ] - [ -0.0001121000000000, -0.0003159300000000, 0.0002353900000000 ] - [ -0.0002343700000000, -0.0001793700000000, 0.0001485300000000 ] - [ 0.0011433400000000, -0.0021837400000000, -0.0045044100000000 ] - [ 0.0000678700000000, -0.0001063500000000, 0.0005388500000000 ] - [ -0.0000320800000000, -0.0003062400000000, 0.0001939600000000 ] - [ -0.0000814100000000, 0.0001572300000000, 0.0001792600000000 ] - [ -0.0002138100000000, 0.0001541800000000, 0.0002788500000000 ] - [ -0.0001865600000000, 0.0002667700000000, 0.0002716900000000 ] - [ -0.0001580600000000, 0.0001233400000000, 0.0001752700000000 ] - [ -0.0051197200000000, -0.0000004100000000, 0.0000013200000000 ] - [ 0.0005018300000000, 0.0000033000000000, 0.0000391700000000 ] - [ 0.0000614400000000, -0.0002566900000000, -0.0000186400000000 ] - [ 0.0000598600000000, 0.0002548400000000, -0.0000214200000000 ] - [ 0.0000094500000000, -0.0000501700000000, -0.0000001600000000 ] - [ 0.0000092100000000, 0.0000468700000000, -0.0000024100000000 ] - [ -0.0000713700000000, -0.0000000300000000, 0.0000023900000000 ] - [ 0.0000182200000000, 0.0000012200000000, -0.0000016600000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0014634000000000, 0.0035364000000000, -0.0014934500000000 ] - [ 0.0037943100000000, -0.0005008600000000, -0.0014934500000000 ] - [ -0.0023309100000000, -0.0030355400000000, -0.0014934500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000119500000000 ] - [ 0.0037998200000000, 0.0005060700000000, -0.0018085200000000 ] - [ -0.0014616400000000, -0.0035437700000000, -0.0018085200000000 ] - [ -0.0023381800000000, 0.0030377000000000, -0.0018085200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003168400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000872500000000 ] - [ -0.0001091100000000, 0.0000202700000000, -0.0002041200000000 ] - [ 0.0000370000000000, -0.0001046300000000, -0.0002041200000000 ] - [ 0.0000721100000000, 0.0000843600000000, -0.0002041200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003912200000000 ] - [ -0.0001087900000000, -0.0000199800000000, 0.0001021600000000 ] - [ 0.0000717000000000, -0.0000842200000000, 0.0001021600000000 ] - [ 0.0000370900000000, 0.0001042000000000, 0.0001021600000000 ] - [ -0.0000296100000000, 0.0000005700000000, 0.0002721900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001088600000000 ] - [ 0.0000153000000000, 0.0000253600000000, 0.0002721900000000 ] - [ 0.0000143100000000, -0.0000259300000000, 0.0002721900000000 ] - [ -0.0011758300000000, -0.0000004100000000, -0.0022803800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014863900000000 ] - [ 0.0005875600000000, 0.0010185100000000, -0.0022803800000000 ] - [ 0.0005882700000000, -0.0010180900000000, -0.0022803800000000 ] - [ -0.0002120700000000, 0.0000197900000000, -0.0003955300000000 ] - [ -0.0001706200000000, 0.0000469000000000, -0.0001502500000000 ] - [ -0.0002226500000000, 0.0000659500000000, -0.0002303400000000 ] - [ -0.0002193500000000, 0.0000338800000000, -0.0002482700000000 ] - [ 0.0002019900000000, 0.0001060400000000, 0.0000236300000000 ] - [ 0.0002433800000000, 0.0000801000000000, 0.0002661700000000 ] - [ 0.0001935300000000, 0.0000924400000000, 0.0001696000000000 ] - [ 0.0001905600000000, 0.0000594300000000, 0.0001895500000000 ] - [ 0.0001231700000000, 0.0001737700000000, -0.0003955300000000 ] - [ 0.0001684400000000, 0.0001598400000000, -0.0002303400000000 ] - [ 0.0001390100000000, 0.0001730200000000, -0.0002482700000000 ] - [ 0.0001259300000000, 0.0001243200000000, -0.0001502500000000 ] - [ -0.0002055400000000, -0.0030741600000000, 0.0035648300000000 ] - [ 0.0006341400000000, 0.0005453200000000, 0.0009358300000000 ] - [ 0.0004263100000000, -0.0001846400000000, 0.0006147200000000 ] - [ 0.0005161100000000, 0.0002848400000000, 0.0004803000000000 ] - [ -0.0007893300000000, 0.0002765200000000, 0.0009358300000000 ] - [ -0.0000532500000000, 0.0004615200000000, 0.0006147200000000 ] - [ 0.0027650700000000, 0.0013590700000000, 0.0035648300000000 ] - [ -0.0005047300000000, 0.0003045400000000, 0.0004803000000000 ] - [ 0.0000442200000000, -0.0000402400000000, 0.0001975600000000 ] - [ -0.0006910600000000, 0.0001437300000000, 0.0005144600000000 ] - [ 0.0027759200000000, -0.0008219700000000, 0.0030702600000000 ] - [ -0.0004057900000000, 0.0001174900000000, 0.0000632900000000 ] - [ -0.0020998100000000, -0.0019930300000000, 0.0030702600000000 ] - [ -0.0000569600000000, -0.0000181800000000, 0.0001975600000000 ] - [ 0.0004700100000000, 0.0005266000000000, 0.0005144600000000 ] - [ 0.0003046500000000, 0.0002926800000000, 0.0000632900000000 ] - [ 0.0002210500000000, -0.0006703400000000, 0.0005144600000000 ] - [ -0.0006761100000000, 0.0028150000000000, 0.0030702600000000 ] - [ 0.0000127400000000, 0.0000584200000000, 0.0001975600000000 ] - [ 0.0001011400000000, -0.0004101700000000, 0.0000632900000000 ] - [ 0.0000889000000000, -0.0001935500000000, -0.0003955300000000 ] - [ 0.0000803400000000, -0.0002069000000000, -0.0002482700000000 ] - [ 0.0000447000000000, -0.0001712100000000, -0.0001502500000000 ] - [ 0.0000542100000000, -0.0002257900000000, -0.0002303400000000 ] - [ -0.0000091600000000, -0.0002279500000000, 0.0000236300000000 ] - [ -0.0000167100000000, -0.0002138200000000, 0.0001696000000000 ] - [ -0.0000438200000000, -0.0001947500000000, 0.0001895500000000 ] - [ -0.0000523200000000, -0.0002508200000000, 0.0002661700000000 ] - [ -0.0003730600000000, -0.0002768700000000, 0.0006147200000000 ] - [ -0.0025595300000000, 0.0017150800000000, 0.0035648300000000 ] - [ 0.0001551900000000, -0.0008218400000000, 0.0009358300000000 ] - [ -0.0000113700000000, -0.0005893800000000, 0.0004803000000000 ] - [ -0.0001928300000000, 0.0001219100000000, 0.0000236300000000 ] - [ -0.0001467500000000, 0.0001353200000000, 0.0001895500000000 ] - [ -0.0001910600000000, 0.0001707200000000, 0.0002661700000000 ] - [ -0.0001768200000000, 0.0001213800000000, 0.0001696000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0092260000000000 ] - [ 0.0000393400000000, -0.0000008000000000, -0.0003137800000000 ] - [ -0.0000189800000000, 0.0000344600000000, -0.0003137800000000 ] - [ -0.0000203600000000, -0.0000336700000000, -0.0003137800000000 ] - [ -0.0000009600000000, -0.0000040700000000, 0.0001327800000000 ] - [ -0.0000030500000000, 0.0000028700000000, 0.0001327800000000 ] - [ 0.0000040100000000, 0.0000012000000000, 0.0001327800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000358300000000 ]