# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/596b0d19-33a9-4a47-8407-e38513640e7f/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 Pr3AgGeS7 / P6_3 (173) / materials id 862792](https://mdr.nims.go.jp/datasets/86dac3a5-c413-42a6-a631-cdcd080d92e6) ## 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: "P6_3" number: 173 Hall_symbol: "P 6c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.234158600000001, 0.000000000000000, 0.000000000000000 ] # a - [ -5.117079280000000, 8.863041330000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.770407710000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.766656540000000, 0.125619090000000, 0.257582810000000 ] mass: 140.907650 - symbol: Pr # 2 coordinates: [ 0.233343460000000, 0.874380910000000, 0.757582810000000 ] mass: 140.907650 - symbol: Pr # 3 coordinates: [ 0.874380910000000, 0.641037460000000, 0.257582810000000 ] mass: 140.907650 - symbol: Pr # 4 coordinates: [ 0.358962540000000, 0.233343460000000, 0.257582810000000 ] mass: 140.907650 - symbol: Pr # 5 coordinates: [ 0.641037460000000, 0.766656540000000, 0.757582810000000 ] mass: 140.907650 - symbol: Pr # 6 coordinates: [ 0.125619090000000, 0.358962540000000, 0.757582810000000 ] mass: 140.907650 - symbol: Ag # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.296927990000000 ] mass: 107.868200 - symbol: Ag # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.796927990000000 ] mass: 107.868200 - symbol: Ge # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.675564080000000 ] mass: 72.640000 - symbol: Ge # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.175564080000000 ] mass: 72.640000 - symbol: S # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.054556560000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.554556560000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.894139620000000, 0.413825890000000, 0.519482780000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.105860380000000, 0.586174110000000, 0.019482780000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.586174110000000, 0.480313750000000, 0.519482780000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.519686250000000, 0.105860380000000, 0.519482780000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.480313750000000, 0.894139620000000, 0.019482780000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.413825890000000, 0.519686250000000, 0.019482780000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.825183080000000, 0.094106870000000, 0.770892860000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.174816920000000, 0.905893130000000, 0.270892860000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.905893130000000, 0.731076210000000, 0.770892860000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.268923790000000, 0.174816920000000, 0.770892860000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.731076210000000, 0.825183080000000, 0.270892860000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.094106870000000, 0.268923790000000, 0.270892860000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.097711989728203, 0.056414043377338, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.112828087195662, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.173297980013963 ] # c*unit_cell: lattice: - [ 10.234158600000001, 0.000000000000000, 0.000000000000000 ] # a - [ -5.117079280000000, 8.863041330000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.770407710000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.766656540000000, 0.125619090000000, 0.257582810000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.233343460000000, 0.874380910000000, 0.757582810000000 ] mass: 140.907650 reduced_to: 2 - symbol: Pr # 3 coordinates: [ 0.874380910000000, 0.641037460000000, 0.257582810000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 4 coordinates: [ 0.358962540000000, 0.233343460000000, 0.257582810000000 ] mass: 140.907650 reduced_to: 4 - symbol: Pr # 5 coordinates: [ 0.641037460000000, 0.766656540000000, 0.757582810000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 6 coordinates: [ 0.125619090000000, 0.358962540000000, 0.757582810000000 ] mass: 140.907650 reduced_to: 6 - symbol: Ag # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.296927990000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.796927990000000 ] mass: 107.868200 reduced_to: 8 - symbol: Ge # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.675564080000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.175564080000000 ] mass: 72.640000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.054556560000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.554556560000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.894139620000000, 0.413825890000000, 0.519482780000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.105860380000000, 0.586174110000000, 0.019482780000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.586174110000000, 0.480313750000000, 0.519482780000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.519686250000000, 0.105860380000000, 0.519482780000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.480313750000000, 0.894139620000000, 0.019482780000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.413825890000000, 0.519686250000000, 0.019482780000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.825183080000000, 0.094106870000000, 0.770892860000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.174816920000000, 0.905893130000000, 0.270892860000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.905893130000000, 0.731076210000000, 0.770892860000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.268923790000000, 0.174816920000000, 0.770892860000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.731076210000000, 0.825183080000000, 0.270892860000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.094106870000000, 0.268923790000000, 0.270892860000000 ] mass: 32.065000 reduced_to: 24supercell: lattice: - [ 10.234158600000001, 0.000000000000000, 0.000000000000000 ] # a - [ -5.117079280000000, 8.863041330000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.540815419999999 ] # c points: - symbol: Pr # 1 coordinates: [ 0.766656540000000, 0.125619090000000, 0.128791405000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.766656540000000, 0.125619090000000, 0.628791405000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 3 coordinates: [ 0.233343460000000, 0.874380910000000, 0.378791405000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 4 coordinates: [ 0.233343460000000, 0.874380910000000, 0.878791405000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 5 coordinates: [ 0.874380910000000, 0.641037460000000, 0.128791405000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 6 coordinates: [ 0.874380910000000, 0.641037460000000, 0.628791405000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 7 coordinates: [ 0.358962540000000, 0.233343460000000, 0.128791405000000 ] mass: 140.907650 reduced_to: 7 - symbol: Pr # 8 coordinates: [ 0.358962540000000, 0.233343460000000, 0.628791405000000 ] mass: 140.907650 reduced_to: 7 - symbol: Pr # 9 coordinates: [ 0.641037460000000, 0.766656540000000, 0.378791405000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 10 coordinates: [ 0.641037460000000, 0.766656540000000, 0.878791405000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 11 coordinates: [ 0.125619090000000, 0.358962540000000, 0.378791405000000 ] mass: 140.907650 reduced_to: 11 - symbol: Pr # 12 coordinates: [ 0.125619090000000, 0.358962540000000, 0.878791405000000 ] mass: 140.907650 reduced_to: 11 - symbol: Ag # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.148463995000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.648463995000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.398463995000000 ] mass: 107.868200 reduced_to: 15 - symbol: Ag # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.898463995000000 ] mass: 107.868200 reduced_to: 15 - symbol: Ge # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.337782040000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.837782040000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.087782040000000 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.587782040000000 ] mass: 72.640000 reduced_to: 19 - symbol: S # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.027278280000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.527278280000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.277278280000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.777278280000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 25 coordinates: [ 0.894139620000000, 0.413825890000000, 0.259741390000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.894139620000000, 0.413825890000000, 0.759741390000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.105860380000000, 0.586174110000000, 0.009741390000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.105860380000000, 0.586174110000000, 0.509741390000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 29 coordinates: [ 0.586174110000000, 0.480313750000000, 0.259741390000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.586174110000000, 0.480313750000000, 0.759741390000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.519686250000000, 0.105860380000000, 0.259741390000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.519686250000000, 0.105860380000000, 0.759741390000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 33 coordinates: [ 0.480313750000000, 0.894139620000000, 0.009741390000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.480313750000000, 0.894139620000000, 0.509741390000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.413825890000000, 0.519686250000000, 0.009741390000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.413825890000000, 0.519686250000000, 0.509741390000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 37 coordinates: [ 0.825183080000000, 0.094106870000000, 0.385446430000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.825183080000000, 0.094106870000000, 0.885446430000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.174816920000000, 0.905893130000000, 0.135446430000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.174816920000000, 0.905893130000000, 0.635446430000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 41 coordinates: [ 0.905893130000000, 0.731076210000000, 0.385446430000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.905893130000000, 0.731076210000000, 0.885446430000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.268923790000000, 0.174816920000000, 0.385446430000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.268923790000000, 0.174816920000000, 0.885446430000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 45 coordinates: [ 0.731076210000000, 0.825183080000000, 0.135446430000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.731076210000000, 0.825183080000000, 0.635446430000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.094106870000000, 0.268923790000000, 0.135446430000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.094106870000000, 0.268923790000000, 0.635446430000000 ] mass: 32.065000 reduced_to: 47born_effective_charge:- # 1 (Pr) - [ 4.505528030000000, -0.560220630000000, -0.302002100000000 ] - [ -0.459077000000000, 3.786220580000000, 0.616943610000000 ] - [ 0.043460650000000, 0.212123040000000, 3.918609500000000 ]- # 2 (Pr) - [ 4.505528030000000, -0.560220630000000, 0.302002100000000 ] - [ -0.459077000000000, 3.786220580000000, -0.616943610000000 ] - [ -0.043460650000000, -0.212123040000000, 3.918609500000000 ]- # 3 (Pr) - [ 3.524678621510623, -0.107216672396344, -0.383287788133636 ] - [ -0.006073037564950, 4.767069988489376, -0.570013294507419 ] - [ -0.205434266365108, -0.068423493466367, 3.918609500000000 ]- # 4 (Pr) - [ 4.407416263147021, 0.515721854346414, 0.685289888133636 ] - [ 0.616865485750419, 3.884332346852978, -0.046930315492581 ] - [ 0.161973616365108, -0.143699546533633, 3.918609500000000 ]- # 5 (Pr) - [ 4.407416263147021, 0.515721854346414, -0.685289888133636 ] - [ 0.616865485750419, 3.884332346852978, 0.046930315492581 ] - [ -0.161973616365108, 0.143699546533633, 3.918609500000000 ]- # 6 (Pr) - [ 3.524678621510623, -0.107216672396344, 0.383287788133636 ] - [ -0.006073037564950, 4.767069988489376, 0.570013294507419 ] - [ 0.205434266365108, 0.068423493466367, 3.918609500000000 ]- # 7 (Ag) - [ 0.356459310000000, -0.022762370000000, 0.000000000000000 ] - [ 0.022762370000000, 0.356459310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.590187180000000 ]- # 8 (Ag) - [ 0.356459309914148, -0.022762370029232, 0.000000000000000 ] - [ 0.022762369970768, 0.356459310085852, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.590187180000000 ]- # 9 (Ge) - [ 2.798789270000000, 0.199361380000000, 0.000000000000000 ] - [ -0.199361380000000, 2.798789270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.345852790000000 ]- # 10 (Ge) - [ 2.798789270751928, 0.199361380256022, 0.000000000000000 ] - [ -0.199361379743978, 2.798789269248072, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.345852790000000 ]- # 11 (S) - [ -1.878673180000000, -0.078594710000000, 0.000000000000000 ] - [ 0.078594710000000, -1.878673180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.408269000000000 ]- # 12 (S) - [ -1.878673180296434, -0.078594710100932, 0.000000000000000 ] - [ 0.078594709899068, -1.878673179703566, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.408269000000000 ]- # 13 (S) - [ -2.540334530000000, 0.072815260000000, -0.199880440000000 ] - [ 0.187439500000000, -2.186965190000000, 0.198054230000000 ] - [ -0.272777870000000, 0.144182470000000, -1.681607130000000 ]- # 14 (S) - [ -2.540334530000000, 0.072815260000000, 0.199880440000000 ] - [ 0.187439500000000, -2.186965190000000, -0.198054230000000 ] - [ 0.272777870000000, -0.144182470000000, -1.681607130000000 ]- # 15 (S) - [ -2.162613908408252, 0.030637603476859, -0.071579774039736 ] - [ 0.145261841734479, -2.564685811591748, -0.272128653449888 ] - [ 0.011523252610763, -0.308323800186455, -1.681607130000000 ]- # 16 (S) - [ -2.388001141979733, -0.275389222029581, 0.271460214039736 ] - [ -0.160764983028155, -2.339298578020267, 0.074074423449888 ] - [ 0.261254617389237, 0.164141330186455, -1.681607130000000 ]- # 17 (S) - [ -2.388001141979733, -0.275389222029581, -0.271460214039736 ] - [ -0.160764983028155, -2.339298578020267, -0.074074423449888 ] - [ -0.261254617389237, -0.164141330186455, -1.681607130000000 ]- # 18 (S) - [ -2.162613908408252, 0.030637603476859, 0.071579774039736 ] - [ 0.145261841734479, -2.564685811591748, 0.272128653449888 ] - [ -0.011523252610763, 0.308323800186455, -1.681607130000000 ]- # 19 (S) - [ -1.724046810000000, -0.326767550000000, 0.136937460000000 ] - [ -0.477199220000000, -2.691452350000000, -0.002793990000000 ] - [ 0.101772410000000, -0.106534970000000, -2.746259360000000 ]- # 20 (S) - [ -1.724046810000000, -0.326767550000000, -0.136937460000000 ] - [ -0.477199220000000, -2.691452350000000, 0.002793990000000 ] - [ -0.101772410000000, 0.106534970000000, -2.746259360000000 ]- # 21 (S) - [ -2.797728788025570, -0.142691361609362, -0.066049063950770 ] - [ -0.293123026599255, -1.617770371974430, 0.119988314137228 ] - [ 0.041375785651513, 0.141404977633191, -2.746259360000000 ]- # 22 (S) - [ -2.101473141465242, 0.695106412695374, -0.070888396049230 ] - [ 0.544674745311656, -2.314026018534758, -0.117194324137228 ] - [ -0.143148195651513, -0.034870007633191, -2.746259360000000 ]- # 23 (S) - [ -2.101473141465242, 0.695106412695374, 0.070888396049230 ] - [ 0.544674745311656, -2.314026018534758, 0.117194324137228 ] - [ 0.143148195651513, 0.034870007633191, -2.746259360000000 ]- # 24 (S) - [ -2.797728788025570, -0.142691361609362, 0.066049063950770 ] - [ -0.293123026599255, -1.617770371974430, -0.119988314137228 ] - [ -0.041375785651513, -0.141404977633191, -2.746259360000000 ]dielectric_constant: - [ 8.240880380000000, 0.000028480000000, 0.000000000000000 ] - [ -0.000028480000000, 8.240880389999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.030326840000001 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0843649200000000, 0.0050873300000000, 0.0077146400000000 ] - [ 0.0001712800000000, 0.0008640800000000, -0.0004357900000000 ] - [ 0.0017517900000000, 0.0021877400000000, -0.0004424900000000 ] - [ 0.0017681800000000, -0.0001543000000000, 0.0009260900000000 ] - [ 0.0013522500000000, -0.0050528700000000, -0.0008269900000000 ] - [ -0.0008701400000000, -0.0002180200000000, 0.0004229900000000 ] - [ 0.0117026800000000, -0.0009165600000000, 0.0007915400000000 ] - [ 0.0004843900000000, -0.0005595400000000, 0.0002206600000000 ] - [ -0.0006075500000000, -0.0004165000000000, 0.0019908900000000 ] - [ -0.0019940100000000, -0.0009738800000000, -0.0014074700000000 ] - [ 0.0000888800000000, 0.0022040000000000, 0.0060071800000000 ] - [ 0.0018900500000000, 0.0018784400000000, -0.0052155200000000 ] - [ 0.0113586800000000, -0.0054607700000000, 0.0024234900000000 ] - [ 0.0001651100000000, -0.0000710400000000, 0.0011499500000000 ] - [ 0.0002941700000000, -0.0000191200000000, 0.0022345600000000 ] - [ 0.0005987900000000, -0.0003862100000000, 0.0000252100000000 ] - [ -0.0007068300000000, -0.0103876400000000, -0.0087743700000000 ] - [ -0.0009252100000000, 0.0011229900000000, 0.0039313100000000 ] - [ 0.0006539000000000, 0.0064132400000000, -0.0068001800000000 ] - [ 0.0000457300000000, 0.0000706000000000, -0.0031838900000000 ] - [ 0.0075545800000000, -0.0057332900000000, 0.0083468000000000 ] - [ 0.0004423300000000, 0.0015847900000000, 0.0081837500000000 ] - [ 0.0003268700000000, -0.0016417900000000, 0.0069971500000000 ] - [ 0.0001359300000000, -0.0003857300000000, 0.0065433500000000 ] - [ 0.0058835300000000, 0.0010868300000000, 0.0007222600000000 ] - [ 0.0032694700000000, -0.0011245000000000, -0.0009033500000000 ] - [ -0.0028838200000000, -0.0014417300000000, 0.0002116000000000 ] - [ -0.0014470800000000, 0.0003306800000000, -0.0005259900000000 ] - [ -0.0015288000000000, 0.0048158000000000, 0.0003797900000000 ] - [ -0.0012634600000000, 0.0027464500000000, -0.0016905800000000 ] - [ 0.0195151700000000, 0.0045830000000000, -0.0122655000000000 ] - [ -0.0012460700000000, -0.0018437700000000, -0.0011070600000000 ] - [ 0.0063942900000000, 0.0026205500000000, 0.0032916100000000 ] - [ 0.0018181100000000, 0.0009403100000000, -0.0003609500000000 ] - [ 0.0006802300000000, -0.0042113200000000, 0.0007678000000000 ] - [ 0.0003363800000000, -0.0021822200000000, -0.0007603900000000 ] - [ 0.0047846700000000, -0.0001653500000000, -0.0005810700000000 ] - [ 0.0053558800000000, 0.0008929400000000, -0.0034060400000000 ] - [ -0.0022732400000000, -0.0000028100000000, -0.0020284600000000 ] - [ -0.0014758700000000, -0.0000034300000000, -0.0016150600000000 ] - [ -0.0017182500000000, 0.0012991100000000, -0.0018782400000000 ] - [ -0.0011360300000000, 0.0016301200000000, -0.0009198700000000 ] - [ -0.0024569800000000, -0.0005258600000000, -0.0024313600000000 ] - [ -0.0018495400000000, -0.0009598900000000, -0.0007824400000000 ] - [ 0.0057874400000000, -0.0022745100000000, -0.0008780500000000 ] - [ 0.0002179800000000, 0.0017469800000000, -0.0011605800000000 ] - [ 0.0134572800000000, 0.0038639600000000, -0.0015559800000000 ] - [ 0.0004617600000000, -0.0008572800000000, -0.0013449300000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0873917800000000, -0.0052006400000000, -0.0075776800000000 ] - [ 0.0028298800000000, -0.0009398400000000, 0.0009218600000000 ] - [ -0.0047436700000000, -0.0021228800000000, 0.0009261300000000 ] - [ -0.0047271000000000, 0.0002037800000000, -0.0004449500000000 ] - [ -0.0027729900000000, 0.0076363600000000, 0.0013198100000000 ] - [ -0.0005591800000000, 0.0028347900000000, 0.0000529900000000 ] - [ -0.0132260900000000, -0.0015952300000000, -0.0003117800000000 ] - [ -0.0020342700000000, -0.0019784100000000, 0.0002558100000000 ] - [ 0.0021565800000000, 0.0029814900000000, -0.0015138800000000 ] - [ 0.0035427300000000, 0.0035422300000000, 0.0018893700000000 ] - [ 0.0013227700000000, -0.0047967000000000, -0.0054779500000000 ] - [ -0.0004755000000000, -0.0044812700000000, 0.0056360300000000 ] - [ -0.0109875800000000, 0.0052861900000000, 0.0001976100000000 ] - [ -0.0001665000000000, 0.0000725200000000, 0.0014260400000000 ] - [ -0.0003006100000000, 0.0000191900000000, 0.0003445200000000 ] - [ -0.0006119700000000, 0.0003858200000000, 0.0025476300000000 ] - [ 0.0007428500000000, 0.0105145500000000, 0.0015485500000000 ] - [ 0.0008951100000000, -0.0011065200000000, -0.0112046400000000 ] - [ -0.0006588800000000, -0.0064188900000000, -0.0004763100000000 ] - [ -0.0000264100000000, -0.0000971500000000, -0.0040597500000000 ] - [ -0.0078036800000000, 0.0059978000000000, 0.0050401300000000 ] - [ -0.0004517600000000, -0.0016070000000000, 0.0053383600000000 ] - [ -0.0003254000000000, 0.0016382600000000, 0.0065326600000000 ] - [ -0.0001333800000000, 0.0003888200000000, 0.0069906000000000 ] - [ -0.0019442400000000, -0.0026061200000000, -0.0012983000000000 ] - [ 0.0006981000000000, -0.0004029600000000, 0.0003387600000000 ] - [ -0.0011007100000000, 0.0029343700000000, -0.0007731400000000 ] - [ -0.0025227900000000, 0.0011953600000000, -0.0000463600000000 ] - [ 0.0008791900000000, -0.0006462400000000, -0.0009537400000000 ] - [ 0.0006062200000000, 0.0014490300000000, 0.0011160800000000 ] - [ -0.0236844300000000, -0.0074430800000000, 0.0122644800000000 ] - [ -0.0020586200000000, -0.0008318400000000, 0.0005431300000000 ] - [ -0.0032778900000000, -0.0001824600000000, -0.0039782100000000 ] - [ 0.0014843100000000, 0.0017468600000000, -0.0002182900000000 ] - [ -0.0000233400000000, 0.0000135500000000, -0.0013322700000000 ] - [ 0.0003219400000000, -0.0020122600000000, 0.0001927300000000 ] - [ -0.0021815500000000, 0.0003393900000000, -0.0022276600000000 ] - [ -0.0027710000000000, -0.0007329500000000, 0.0004426700000000 ] - [ -0.0002810700000000, -0.0001625700000000, -0.0008357400000000 ] - [ -0.0011201600000000, -0.0001621000000000, -0.0012477400000000 ] - [ 0.0002746200000000, 0.0008709800000000, -0.0009836700000000 ] - [ -0.0002995200000000, 0.0005294600000000, -0.0019451500000000 ] - [ 0.0012841200000000, -0.0017993400000000, -0.0004364700000000 ] - [ 0.0006969700000000, -0.0013641900000000, -0.0020637500000000 ] - [ -0.0045751200000000, 0.0044743800000000, -0.0019839700000000 ] - [ 0.0009383300000000, 0.0005721200000000, -0.0017030000000000 ] - [ -0.0112068000000000, -0.0056380700000000, -0.0012528700000000 ] - [ 0.0009867100000000, -0.0012986000000000, -0.0015186800000000 ]- atom: 1 displacement: [ -0.0049999999870183, 0.0086602540453394, 0.0000000000000000 ] forces: - [ 0.0488327700000000, -0.0569311600000000, -0.0104968200000000 ] - [ 0.0029426400000000, -0.0003913900000000, 0.0006769900000000 ] - [ -0.0032638800000000, -0.0014704200000000, 0.0004750600000000 ] - [ -0.0012346100000000, -0.0003108600000000, 0.0012562000000000 ] - [ -0.0066774900000000, 0.0122291800000000, -0.0001141300000000 ] - [ -0.0004399000000000, 0.0029172100000000, 0.0003079500000000 ] - [ -0.0072696200000000, -0.0026723200000000, 0.0009863100000000 ] - [ -0.0023106900000000, -0.0020003600000000, 0.0000675600000000 ] - [ 0.0010219800000000, 0.0049807600000000, -0.0069552100000000 ] - [ 0.0009943000000000, 0.0042741900000000, 0.0063503200000000 ] - [ 0.0032529500000000, -0.0030499700000000, 0.0002321000000000 ] - [ 0.0018408500000000, -0.0022525100000000, -0.0002463400000000 ] - [ -0.0097070800000000, 0.0011789200000000, -0.0003287200000000 ] - [ -0.0000832300000000, 0.0000064400000000, 0.0013871000000000 ] - [ -0.0003001600000000, 0.0001639100000000, 0.0004244100000000 ] - [ -0.0006081000000000, -0.0000045900000000, 0.0022968800000000 ] - [ -0.0083714500000000, 0.0023291100000000, 0.0024485800000000 ] - [ 0.0015556700000000, -0.0011274200000000, -0.0139001500000000 ] - [ 0.0020893200000000, 0.0027339100000000, -0.0029401800000000 ] - [ 0.0004273600000000, -0.0001866800000000, -0.0032208400000000 ] - [ -0.0084570800000000, 0.0083943000000000, 0.0060840800000000 ] - [ 0.0010176300000000, -0.0001482600000000, 0.0053138400000000 ] - [ -0.0012072000000000, -0.0007620400000000, 0.0074150200000000 ] - [ -0.0003055100000000, 0.0000253700000000, 0.0060725500000000 ] - [ 0.0021812100000000, 0.0109306800000000, 0.0052608500000000 ] - [ 0.0007659700000000, -0.0005069100000000, 0.0005078600000000 ] - [ -0.0032051000000000, -0.0003765200000000, -0.0008787800000000 ] - [ -0.0029278900000000, 0.0006903000000000, -0.0001694000000000 ] - [ 0.0023078400000000, 0.0001952600000000, -0.0008797200000000 ] - [ 0.0007936300000000, 0.0009573200000000, 0.0016729200000000 ] - [ -0.0089159000000000, -0.0010824600000000, 0.0045936400000000 ] - [ -0.0020249800000000, -0.0001034300000000, 0.0006878500000000 ] - [ 0.0015843200000000, 0.0029524200000000, -0.0001128100000000 ] - [ 0.0012948700000000, 0.0016823200000000, -0.0001326100000000 ] - [ -0.0002680000000000, -0.0032225100000000, -0.0008703200000000 ] - [ 0.0004207000000000, -0.0026555200000000, 0.0001236300000000 ] - [ -0.0001155700000000, 0.0038399200000000, -0.0018409800000000 ] - [ -0.0009514100000000, 0.0031302500000000, 0.0009757000000000 ] - [ -0.0006167100000000, 0.0006528800000000, -0.0006318600000000 ] - [ -0.0011342000000000, 0.0001325600000000, -0.0018199000000000 ] - [ 0.0008780300000000, 0.0000741000000000, -0.0005744700000000 ] - [ 0.0001243000000000, 0.0003431000000000, -0.0024191800000000 ] - [ -0.0000896700000000, -0.0010254500000000, -0.0013031200000000 ] - [ 0.0002005600000000, -0.0008502800000000, -0.0012282800000000 ] - [ -0.0054846900000000, 0.0144328000000000, -0.0016900800000000 ] - [ 0.0010434600000000, 0.0010285700000000, -0.0016917200000000 ] - [ -0.0006626400000000, 0.0018136300000000, 0.0002170700000000 ] - [ 0.0010623800000000, -0.0009583500000000, -0.0013888700000000 ]- atom: 1 displacement: [ 0.0049999999870183, -0.0086602540453394, 0.0000000000000000 ] forces: - [ -0.0459587800000000, 0.0571859200000000, 0.0106965400000000 ] - [ 0.0000515900000000, 0.0003159700000000, -0.0002040100000000 ] - [ 0.0002940500000000, 0.0015487100000000, 0.0000049700000000 ] - [ -0.0017202300000000, 0.0003738100000000, -0.0007783200000000 ] - [ 0.0052719700000000, -0.0096568500000000, 0.0006161200000000 ] - [ -0.0009893400000000, -0.0003080900000000, 0.0001647100000000 ] - [ 0.0057092000000000, 0.0001416000000000, -0.0004964300000000 ] - [ 0.0007569700000000, -0.0005397100000000, 0.0004050900000000 ] - [ 0.0005228900000000, -0.0024562700000000, 0.0075176500000000 ] - [ 0.0005307300000000, -0.0017462200000000, -0.0059350000000000 ] - [ -0.0018203700000000, 0.0004142500000000, 0.0002260200000000 ] - [ -0.0004234900000000, -0.0003685400000000, 0.0007401900000000 ] - [ 0.0099696600000000, -0.0012122000000000, 0.0029529800000000 ] - [ 0.0000828100000000, -0.0000024800000000, 0.0011886400000000 ] - [ 0.0002915800000000, -0.0001618600000000, 0.0021567900000000 ] - [ 0.0006028700000000, 0.0000059100000000, 0.0002778300000000 ] - [ 0.0082953900000000, -0.0023112100000000, -0.0096488500000000 ] - [ -0.0015790100000000, 0.0011496300000000, 0.0065978800000000 ] - [ -0.0020724700000000, -0.0027419600000000, -0.0043344200000000 ] - [ -0.0004040700000000, 0.0001666600000000, -0.0040202500000000 ] - [ 0.0079798400000000, -0.0079855000000000, 0.0072256500000000 ] - [ -0.0010076700000000, 0.0001531300000000, 0.0082169800000000 ] - [ 0.0012127200000000, 0.0007660700000000, 0.0061199800000000 ] - [ 0.0003079000000000, -0.0000241600000000, 0.0074601600000000 ] - [ 0.0017565700000000, -0.0118765500000000, -0.0055212600000000 ] - [ 0.0032027900000000, -0.0010209500000000, -0.0010694200000000 ] - [ -0.0007933100000000, 0.0018795100000000, 0.0003084900000000 ] - [ -0.0010534000000000, 0.0008349900000000, -0.0004042000000000 ] - [ -0.0029529100000000, 0.0040042100000000, 0.0003077900000000 ] - [ -0.0014498200000000, 0.0032379300000000, -0.0022430600000000 ] - [ 0.0055595800000000, -0.0016776800000000, -0.0051091800000000 ] - [ -0.0012788400000000, -0.0025674600000000, -0.0012494300000000 ] - [ 0.0017101500000000, -0.0003225700000000, -0.0004646500000000 ] - [ 0.0020089400000000, 0.0009922000000000, -0.0004437300000000 ] - [ 0.0009411000000000, -0.0009572700000000, 0.0003103700000000 ] - [ 0.0002393400000000, -0.0015366400000000, -0.0006917900000000 ] - [ 0.0027074600000000, -0.0036768100000000, -0.0009632000000000 ] - [ 0.0035285100000000, -0.0029608100000000, -0.0038381700000000 ] - [ -0.0019611500000000, -0.0008349000000000, -0.0022342100000000 ] - [ -0.0014571100000000, -0.0003035300000000, -0.0010384400000000 ] - [ -0.0023366400000000, 0.0020973600000000, -0.0023000700000000 ] - [ -0.0015701900000000, 0.0018140500000000, -0.0004321900000000 ] - [ -0.0010609300000000, -0.0013027100000000, -0.0015522100000000 ] - [ -0.0013376000000000, -0.0014762200000000, -0.0016344000000000 ] - [ 0.0071040300000000, -0.0131385900000000, -0.0011677900000000 ] - [ 0.0001042000000000, 0.0012884700000000, -0.0011698800000000 ] - [ 0.0020990800000000, -0.0040060600000000, -0.0030786100000000 ] - [ 0.0003854000000000, -0.0011965600000000, -0.0014716400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0092216900000000, -0.0079027300000000, -0.0700955000000000 ] - [ 0.0008124600000000, 0.0000830700000000, 0.0093584700000000 ] - [ -0.0021687400000000, -0.0015294500000000, 0.0014378200000000 ] - [ -0.0007939000000000, 0.0001512800000000, 0.0014475200000000 ] - [ -0.0020175100000000, 0.0011952200000000, -0.0033606800000000 ] - [ -0.0005280000000000, 0.0013890800000000, 0.0022043500000000 ] - [ -0.0011459300000000, 0.0001835800000000, -0.0033612600000000 ] - [ -0.0006991600000000, -0.0015228900000000, 0.0022035100000000 ] - [ 0.0012714000000000, -0.0053165500000000, 0.0018795100000000 ] - [ 0.0007616400000000, 0.0078657300000000, 0.0017007700000000 ] - [ 0.0052269500000000, 0.0032182500000000, 0.0016943000000000 ] - [ -0.0047436600000000, -0.0064604500000000, 0.0018839800000000 ] - [ 0.0008471600000000, 0.0000231600000000, -0.0004534700000000 ] - [ -0.0001739000000000, 0.0000426100000000, 0.0020613300000000 ] - [ 0.0019384800000000, -0.0006823600000000, 0.0012496400000000 ] - [ -0.0022590300000000, 0.0008885900000000, 0.0001599900000000 ] - [ -0.0050181300000000, 0.0054738700000000, 0.0016738700000000 ] - [ 0.0021217600000000, -0.0013855400000000, -0.0002382000000000 ] - [ -0.0005280300000000, 0.0031623400000000, -0.0080283200000000 ] - [ 0.0002209500000000, -0.0007596100000000, -0.0020352400000000 ] - [ 0.0024107100000000, -0.0016791300000000, 0.0115184500000000 ] - [ 0.0007788900000000, -0.0006511900000000, 0.0052478500000000 ] - [ -0.0000272900000000, -0.0002556100000000, 0.0083719600000000 ] - [ -0.0001097300000000, 0.0003275900000000, 0.0053951000000000 ] - [ 0.0032279900000000, 0.0060772400000000, 0.0073353100000000 ] - [ 0.0012080000000000, 0.0000178800000000, -0.0017214700000000 ] - [ -0.0026950600000000, -0.0000814400000000, 0.0004650100000000 ] - [ -0.0020385700000000, 0.0008810400000000, -0.0008897400000000 ] - [ 0.0008066300000000, 0.0010618200000000, 0.0002942400000000 ] - [ -0.0003259900000000, 0.0017683500000000, -0.0011527300000000 ] - [ -0.0140094400000000, -0.0036661100000000, 0.0104300300000000 ] - [ -0.0018447800000000, -0.0008678100000000, -0.0014027600000000 ] - [ 0.0060265700000000, 0.0042335900000000, 0.0056633500000000 ] - [ 0.0016619400000000, 0.0022281100000000, -0.0009268600000000 ] - [ 0.0006595900000000, -0.0031998800000000, 0.0011333800000000 ] - [ 0.0003438500000000, -0.0019861800000000, -0.0011151600000000 ] - [ 0.0011071600000000, -0.0007302100000000, 0.0034239900000000 ] - [ 0.0001293400000000, -0.0008098500000000, 0.0154222400000000 ] - [ -0.0010641300000000, 0.0003960800000000, -0.0002105800000000 ] - [ -0.0013465100000000, -0.0001110200000000, -0.0025520800000000 ] - [ -0.0008877000000000, 0.0011078100000000, -0.0018535200000000 ] - [ -0.0000530100000000, 0.0006480400000000, -0.0007448000000000 ] - [ -0.0007304100000000, -0.0011821300000000, -0.0019277500000000 ] - [ 0.0003033700000000, -0.0014219000000000, -0.0009596800000000 ] - [ 0.0014678200000000, -0.0002291100000000, 0.0042098600000000 ] - [ 0.0008485800000000, 0.0011471800000000, -0.0045355500000000 ] - [ 0.0012511500000000, -0.0000540400000000, 0.0042401500000000 ] - [ 0.0005545100000000, -0.0010862900000000, -0.0045406300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0060701100000000, 0.0077456400000000, 0.0708197700000000 ] - [ 0.0021695000000000, -0.0001508200000000, -0.0088774700000000 ] - [ -0.0007973800000000, 0.0016117000000000, -0.0009717400000000 ] - [ -0.0021622300000000, -0.0000959100000000, -0.0009622100000000 ] - [ 0.0005688000000000, 0.0014136400000000, 0.0038496100000000 ] - [ -0.0009006600000000, 0.0012147000000000, -0.0017320400000000 ] - [ -0.0004156100000000, -0.0027164600000000, 0.0038491400000000 ] - [ -0.0008421400000000, -0.0010132000000000, -0.0017325400000000 ] - [ 0.0002845900000000, 0.0077838600000000, -0.0014061000000000 ] - [ 0.0007675300000000, -0.0054003100000000, -0.0012172300000000 ] - [ -0.0037612000000000, -0.0057780900000000, -0.0012239100000000 ] - [ 0.0062245200000000, 0.0039194800000000, -0.0014019100000000 ] - [ -0.0008812300000000, -0.0000080000000000, 0.0030251300000000 ] - [ 0.0001731800000000, -0.0000405100000000, 0.0005116000000000 ] - [ -0.0019194100000000, 0.0006756500000000, 0.0013308400000000 ] - [ 0.0022819500000000, -0.0009006600000000, 0.0024279100000000 ] - [ 0.0049601200000000, -0.0054217500000000, -0.0089262800000000 ] - [ -0.0021789500000000, 0.0014299000000000, -0.0069759800000000 ] - [ 0.0005592800000000, -0.0031888900000000, 0.0007688400000000 ] - [ -0.0001970900000000, 0.0007325000000000, -0.0052101700000000 ] - [ -0.0025130600000000, 0.0017641400000000, 0.0019630800000000 ] - [ -0.0007687600000000, 0.0006445000000000, 0.0082904200000000 ] - [ 0.0000302100000000, 0.0002555800000000, 0.0051643100000000 ] - [ 0.0001143500000000, -0.0003272200000000, 0.0081393700000000 ] - [ 0.0007441800000000, -0.0073589800000000, -0.0078153400000000 ] - [ 0.0027795800000000, -0.0015573100000000, 0.0011516600000000 ] - [ -0.0012795700000000, 0.0016060300000000, -0.0010415200000000 ] - [ -0.0019350500000000, 0.0006469900000000, 0.0003197300000000 ] - [ -0.0014568000000000, 0.0031349200000000, -0.0008597800000000 ] - [ -0.0003374000000000, 0.0024337500000000, 0.0005698800000000 ] - [ 0.0103288100000000, 0.0009453700000000, -0.0108504300000000 ] - [ -0.0014518300000000, -0.0018174800000000, 0.0008285600000000 ] - [ -0.0028079400000000, -0.0016680900000000, -0.0062636300000000 ] - [ 0.0016444300000000, 0.0004615300000000, 0.0003504700000000 ] - [ -0.0000020700000000, -0.0009891600000000, -0.0017141900000000 ] - [ 0.0003129900000000, -0.0022096200000000, 0.0005453000000000 ] - [ 0.0015962800000000, 0.0008453200000000, -0.0056769000000000 ] - [ 0.0026929000000000, 0.0009020100000000, -0.0192972400000000 ] - [ -0.0015151600000000, -0.0005642800000000, -0.0026536700000000 ] - [ -0.0012471300000000, -0.0000569700000000, -0.0003071400000000 ] - [ -0.0005704900000000, 0.0010674100000000, -0.0009975800000000 ] - [ -0.0013974700000000, 0.0015262300000000, -0.0021282700000000 ] - [ -0.0004481100000000, -0.0011447000000000, -0.0009181100000000 ] - [ -0.0014730000000000, -0.0009037200000000, -0.0019115800000000 ] - [ -0.0003022500000000, 0.0025461800000000, -0.0070863400000000 ] - [ 0.0003006200000000, 0.0011874900000000, 0.0016720500000000 ] - [ 0.0002142800000000, -0.0021043900000000, -0.0070973000000000 ] - [ 0.0008840000000000, -0.0010780300000000, 0.0016789300000000 ]- atom: 13 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0124245300000000, -0.0048640100000000, 0.0010865100000000 ] - [ 0.0016544300000000, -0.0000332700000000, 0.0000677400000000 ] - [ -0.0008753100000000, -0.0003197000000000, 0.0024921100000000 ] - [ -0.0011834200000000, -0.0001373900000000, -0.0016778200000000 ] - [ -0.0036618100000000, -0.0014783000000000, -0.0002093400000000 ] - [ -0.0007270500000000, 0.0012691700000000, 0.0002909300000000 ] - [ 0.0053178900000000, 0.0072182700000000, -0.0001978900000000 ] - [ -0.0007231300000000, -0.0011283600000000, 0.0003632900000000 ] - [ 0.0010712100000000, 0.0018269200000000, -0.0016760100000000 ] - [ 0.0010630100000000, 0.0012932300000000, 0.0017951700000000 ] - [ 0.0003776900000000, -0.0014542200000000, -0.0001062300000000 ] - [ 0.0008425500000000, -0.0013795800000000, 0.0006047600000000 ] - [ -0.0864749500000000, 0.0009458600000000, 0.0014278100000000 ] - [ -0.0000939400000000, 0.0000002900000000, 0.0012890200000000 ] - [ -0.0008147300000000, -0.0000810000000000, 0.0012744300000000 ] - [ -0.0008140600000000, 0.0000805200000000, 0.0013089900000000 ] - [ -0.0002130700000000, 0.0004981200000000, -0.0036229500000000 ] - [ 0.0000980500000000, -0.0000011500000000, -0.0036210600000000 ] - [ 0.0014558100000000, -0.0007672700000000, -0.0036207800000000 ] - [ 0.0000455800000000, -0.0000673400000000, -0.0036240800000000 ] - [ 0.0004842100000000, -0.0003359300000000, 0.0067647800000000 ] - [ -0.0000215100000000, -0.0000945600000000, 0.0067657100000000 ] - [ -0.0006610900000000, 0.0002605800000000, 0.0067701200000000 ] - [ -0.0001501300000000, 0.0000721600000000, 0.0067663200000000 ] - [ 0.0021956500000000, -0.0010083300000000, -0.0001438900000000 ] - [ 0.0019939000000000, -0.0007322900000000, -0.0003493000000000 ] - [ -0.0021938100000000, 0.0011558400000000, -0.0000527600000000 ] - [ -0.0020376500000000, 0.0009012000000000, -0.0003257300000000 ] - [ -0.0000361100000000, 0.0020937100000000, -0.0001630900000000 ] - [ -0.0002794700000000, 0.0020252300000000, -0.0002535300000000 ] - [ -0.0012016800000000, -0.0015441400000000, -0.0005534600000000 ] - [ -0.0017143700000000, -0.0013992800000000, -0.0002563000000000 ] - [ 0.0009105800000000, 0.0015402700000000, -0.0001464000000000 ] - [ 0.0013678500000000, 0.0012964900000000, -0.0003264200000000 ] - [ 0.0000172300000000, -0.0022814000000000, -0.0006551100000000 ] - [ 0.0003164900000000, -0.0022520900000000, -0.0002033900000000 ] - [ 0.0019995400000000, 0.0000371200000000, -0.0019971600000000 ] - [ 0.0016951300000000, -0.0000047200000000, -0.0009259600000000 ] - [ 0.0427952100000000, -0.0177897300000000, -0.0044314500000000 ] - [ -0.0011112000000000, -0.0000944900000000, -0.0014608300000000 ] - [ -0.0003140700000000, 0.0011313300000000, -0.0013902600000000 ] - [ -0.0004265100000000, 0.0009619300000000, -0.0016196900000000 ] - [ 0.0000663900000000, -0.0008974600000000, -0.0008937100000000 ] - [ -0.0002557700000000, -0.0011823300000000, -0.0017564000000000 ] - [ 0.0276875700000000, 0.0267880000000000, 0.0009547300000000 ] - [ 0.0007267800000000, 0.0011819800000000, -0.0013864900000000 ] - [ -0.0014891600000000, -0.0101324400000000, -0.0009289900000000 ] - [ 0.0008666700000000, -0.0011174400000000, -0.0014459300000000 ]- atom: 13 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0099302300000000, 0.0049577200000000, -0.0006424500000000 ] - [ 0.0013149200000000, -0.0000330600000000, 0.0004154100000000 ] - [ -0.0020908900000000, 0.0003798000000000, -0.0020491000000000 ] - [ -0.0017833400000000, 0.0002019700000000, 0.0021790900000000 ] - [ 0.0022326800000000, 0.0040824300000000, 0.0006819600000000 ] - [ -0.0007002600000000, 0.0013361000000000, 0.0001890700000000 ] - [ -0.0065979500000000, -0.0095532100000000, 0.0006403300000000 ] - [ -0.0008191600000000, -0.0014108100000000, 0.0001180900000000 ] - [ 0.0004674800000000, 0.0007002200000000, 0.0021438300000000 ] - [ 0.0004777100000000, 0.0012447100000000, -0.0013089800000000 ] - [ 0.0010495200000000, -0.0011357000000000, 0.0006149500000000 ] - [ 0.0005859500000000, -0.0012184000000000, -0.0001468900000000 ] - [ 0.0854215500000000, 0.0009459100000000, 0.0014264400000000 ] - [ 0.0000949500000000, 0.0000000600000000, 0.0012892100000000 ] - [ 0.0008129000000000, 0.0000843700000000, 0.0012746200000000 ] - [ 0.0008139100000000, -0.0000837600000000, 0.0013094300000000 ] - [ 0.0001804000000000, -0.0004912000000000, -0.0036260200000000 ] - [ -0.0001226100000000, 0.0000214700000000, -0.0036227400000000 ] - [ -0.0014365000000000, 0.0007715200000000, -0.0036206400000000 ] - [ -0.0000206700000000, 0.0000505600000000, -0.0036240700000000 ] - [ -0.0004851500000000, 0.0003473300000000, 0.0067640300000000 ] - [ 0.0000238400000000, 0.0000966000000000, 0.0067683400000000 ] - [ 0.0006649900000000, -0.0002716800000000, 0.0067692700000000 ] - [ 0.0001508200000000, -0.0000736500000000, 0.0067682700000000 ] - [ 0.0017923300000000, -0.0005110500000000, -0.0004394600000000 ] - [ 0.0019833800000000, -0.0007953400000000, -0.0002240300000000 ] - [ -0.0017814600000000, 0.0003578400000000, -0.0005216300000000 ] - [ -0.0019364600000000, 0.0006242500000000, -0.0002462800000000 ] - [ -0.0006181300000000, 0.0021098300000000, -0.0004019000000000 ] - [ -0.0003792600000000, 0.0021708100000000, -0.0003169800000000 ] - [ -0.0021112100000000, -0.0011374400000000, -0.0000218100000000 ] - [ -0.0015876400000000, -0.0012773400000000, -0.0003182100000000 ] - [ 0.0024092600000000, 0.0011363400000000, -0.0004287600000000 ] - [ 0.0019349700000000, 0.0013810000000000, -0.0002467300000000 ] - [ 0.0006288000000000, -0.0019380600000000, 0.0000975600000000 ] - [ 0.0003396700000000, -0.0019454400000000, -0.0003640000000000 ] - [ 0.0005861100000000, 0.0001394200000000, -0.0008530400000000 ] - [ 0.0009038300000000, 0.0001797000000000, -0.0019443800000000 ] - [ -0.0433308900000000, 0.0166737500000000, 0.0014194900000000 ] - [ -0.0014897300000000, -0.0000709900000000, -0.0014009900000000 ] - [ -0.0011285400000000, 0.0010291100000000, -0.0014719700000000 ] - [ -0.0010184700000000, 0.0011979300000000, -0.0012466600000000 ] - [ -0.0012226600000000, -0.0014146700000000, -0.0019561000000000 ] - [ -0.0008995100000000, -0.0011425900000000, -0.0011110400000000 ] - [ -0.0274448200000000, -0.0255667800000000, -0.0039102200000000 ] - [ 0.0004288800000000, 0.0011513000000000, -0.0014749400000000 ] - [ 0.0030617900000000, 0.0077469600000000, -0.0019125600000000 ] - [ 0.0005749000000000, -0.0010478500000000, -0.0014168300000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0026220500000000, -0.0012911100000000, -0.0014944900000000 ] - [ 0.0013455300000000, 0.0000022400000000, 0.0010161700000000 ] - [ -0.0002194700000000, -0.0004088000000000, -0.0009147600000000 ] - [ -0.0024234300000000, 0.0004820700000000, 0.0002162000000000 ] - [ -0.0001928900000000, 0.0029163200000000, -0.0014944900000000 ] - [ -0.0006747000000000, 0.0011641400000000, 0.0010161700000000 ] - [ -0.0024291600000000, -0.0016252000000000, -0.0014944900000000 ] - [ -0.0006708300000000, -0.0011663800000000, 0.0010161700000000 ] - [ -0.0002443000000000, 0.0003944600000000, -0.0009147600000000 ] - [ 0.0016292000000000, 0.0018577200000000, 0.0002162000000000 ] - [ 0.0004637700000000, 0.0000143400000000, -0.0009147600000000 ] - [ 0.0007942300000000, -0.0023397900000000, 0.0002162000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0349570200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015694700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0165222000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0157213000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0037912300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035257300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0030405400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034392700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0067675600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0067305400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0071540100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0065801200000000 ] - [ 0.0018445500000000, -0.0006580000000000, -0.0001031100000000 ] - [ 0.0019331000000000, -0.0007368900000000, -0.0004492800000000 ] - [ -0.0020804400000000, 0.0008464800000000, -0.0000722600000000 ] - [ -0.0020201200000000, 0.0007187600000000, -0.0003552100000000 ] - [ -0.0003524300000000, 0.0019264200000000, -0.0001031100000000 ] - [ -0.0003283900000000, 0.0020425600000000, -0.0004492800000000 ] - [ -0.0014921200000000, -0.0012684300000000, -0.0001031100000000 ] - [ -0.0016047100000000, -0.0013056700000000, -0.0004492800000000 ] - [ 0.0017732900000000, 0.0013784700000000, -0.0000722600000000 ] - [ 0.0016325300000000, 0.0013901000000000, -0.0003552100000000 ] - [ 0.0003071400000000, -0.0022249500000000, -0.0000722600000000 ] - [ 0.0003876000000000, -0.0021088600000000, -0.0003552100000000 ] - [ 0.0001736000000000, 0.0004051400000000, -0.0005772300000000 ] - [ 0.0022154500000000, -0.0002187200000000, -0.0007969700000000 ] - [ -0.0028609600000000, -0.0005286700000000, 0.0011307100000000 ] - [ -0.0013606500000000, 0.0000080100000000, -0.0016969100000000 ] - [ -0.0004376600000000, -0.0000522300000000, -0.0005772300000000 ] - [ -0.0009183100000000, 0.0020280000000000, -0.0007969700000000 ] - [ 0.0002640600000000, -0.0003529100000000, -0.0005772300000000 ] - [ -0.0012971400000000, -0.0018092800000000, -0.0007969700000000 ] - [ 0.0009726400000000, 0.0027420000000000, 0.0011307100000000 ] - [ 0.0006872600000000, 0.0011743500000000, -0.0016969100000000 ] - [ 0.0018883200000000, -0.0022133300000000, 0.0011307100000000 ] - [ 0.0006733800000000, -0.0011823600000000, -0.0016969100000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0003955600000000, 0.0012127900000000, 0.0019830300000000 ] - [ 0.0016196100000000, -0.0000677500000000, -0.0005357200000000 ] - [ -0.0027402500000000, 0.0004663500000000, 0.0013512700000000 ] - [ -0.0005300200000000, -0.0004263700000000, 0.0002957000000000 ] - [ -0.0012480900000000, -0.0002638300000000, 0.0019830300000000 ] - [ -0.0007511300000000, 0.0014365000000000, -0.0005357200000000 ] - [ 0.0008525300000000, -0.0009489600000000, 0.0019830300000000 ] - [ -0.0008684800000000, -0.0013687500000000, -0.0005357200000000 ] - [ 0.0017739900000000, 0.0021399500000000, 0.0013512700000000 ] - [ -0.0001042400000000, 0.0006721900000000, 0.0002957000000000 ] - [ 0.0009662500000000, -0.0026063000000000, 0.0013512700000000 ] - [ 0.0006342500000000, -0.0002458200000000, 0.0002957000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0375417200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010064300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0131482300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0139493800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034634000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0037216100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0041988100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0038052600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0067736300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0068102300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0063962500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0069567600000000 ] - [ 0.0021287700000000, -0.0008706600000000, -0.0004676700000000 ] - [ 0.0020349000000000, -0.0007894200000000, -0.0001221600000000 ] - [ -0.0018936000000000, 0.0006877500000000, -0.0005098300000000 ] - [ -0.0019529500000000, 0.0008076600000000, -0.0002131000000000 ] - [ -0.0003103700000000, 0.0022789000000000, -0.0004676700000000 ] - [ -0.0003338000000000, 0.0021569900000000, -0.0001221600000000 ] - [ -0.0018183900000000, -0.0014082400000000, -0.0004676700000000 ] - [ -0.0017011100000000, -0.0013675700000000, -0.0001221600000000 ] - [ 0.0015424000000000, 0.0012960300000000, -0.0005098300000000 ] - [ 0.0016759200000000, 0.0012874700000000, -0.0002131000000000 ] - [ 0.0003511900000000, -0.0019837800000000, -0.0005098300000000 ] - [ 0.0002770200000000, -0.0020951300000000, -0.0002131000000000 ] - [ 0.0024038500000000, -0.0002352300000000, -0.0022800000000000 ] - [ 0.0003614900000000, 0.0003962700000000, -0.0020742900000000 ] - [ 0.0002066800000000, 0.0003879800000000, -0.0039922800000000 ] - [ -0.0012314500000000, -0.0001758600000000, -0.0011677300000000 ] - [ -0.0009982100000000, 0.0021994100000000, -0.0022800000000000 ] - [ -0.0005239200000000, 0.0001149200000000, -0.0020742900000000 ] - [ -0.0014056400000000, -0.0019641800000000, -0.0022800000000000 ] - [ 0.0001624300000000, -0.0005111900000000, -0.0020742900000000 ] - [ 0.0002326600000000, -0.0003729800000000, -0.0039922800000000 ] - [ 0.0004634200000000, 0.0011543900000000, -0.0011677300000000 ] - [ -0.0004393400000000, -0.0000150000000000, -0.0039922800000000 ] - [ 0.0007680200000000, -0.0009785300000000, -0.0011677300000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0007470800000000, -0.0100859600000000, -0.0047613000000000 ] - [ 0.0005623700000000, 0.0012544800000000, 0.0023971500000000 ] - [ -0.0008109000000000, 0.0028084100000000, 0.0007737700000000 ] - [ -0.0014461300000000, 0.0005344600000000, 0.0000318100000000 ] - [ -0.0122830800000000, 0.0054754900000000, -0.0019699800000000 ] - [ -0.0004114400000000, 0.0008785300000000, 0.0003815200000000 ] - [ 0.0053963300000000, 0.0051962400000000, 0.0074248500000000 ] - [ -0.0025324200000000, -0.0018855200000000, -0.0020441400000000 ] - [ 0.0020893200000000, -0.0055451800000000, -0.0027935200000000 ] - [ 0.0004058300000000, 0.0014129500000000, 0.0009917800000000 ] - [ 0.0100157000000000, -0.0027057400000000, 0.0027035400000000 ] - [ 0.0008576800000000, -0.0013171700000000, -0.0002992400000000 ] - [ -0.0002006100000000, -0.0004930200000000, 0.0012860400000000 ] - [ 0.0001062500000000, 0.0000143700000000, 0.0012880000000000 ] - [ 0.0014400100000000, 0.0007616900000000, 0.0012887700000000 ] - [ 0.0000290900000000, 0.0000593000000000, 0.0012882900000000 ] - [ -0.1379940100000000, -0.0014805800000000, -0.0021130600000000 ] - [ 0.0019022400000000, 0.0000108700000000, -0.0036303500000000 ] - [ 0.0019690800000000, 0.0004327600000000, -0.0036241800000000 ] - [ 0.0019705400000000, -0.0004443100000000, -0.0036230300000000 ] - [ -0.0000430500000000, 0.0001399900000000, 0.0067816500000000 ] - [ 0.0090143900000000, 0.0001038100000000, 0.0064956200000000 ] - [ -0.0015199500000000, -0.0011013200000000, 0.0067695200000000 ] - [ -0.0004970800000000, 0.0000201300000000, 0.0067649100000000 ] - [ 0.0696698600000000, 0.0219322600000000, -0.0249249300000000 ] - [ 0.0031594300000000, -0.0005083600000000, 0.0010828600000000 ] - [ -0.0032450300000000, -0.0002234300000000, 0.0011760700000000 ] - [ -0.0033742500000000, 0.0003669300000000, -0.0004005600000000 ] - [ 0.0482373000000000, -0.0287495000000000, 0.0204922200000000 ] - [ 0.0001072900000000, 0.0012020600000000, -0.0014052900000000 ] - [ 0.0097404400000000, 0.0088654500000000, 0.0024198400000000 ] - [ -0.0018450800000000, -0.0010294300000000, -0.0005346700000000 ] - [ 0.0016516800000000, 0.0009659400000000, -0.0011524100000000 ] - [ 0.0010148200000000, 0.0010618500000000, -0.0001072600000000 ] - [ -0.0008374000000000, -0.0016881300000000, -0.0008953300000000 ] - [ -0.0007783900000000, -0.0017899400000000, -0.0003601300000000 ] - [ 0.0007194400000000, 0.0025074300000000, -0.0019524300000000 ] - [ 0.0010503900000000, 0.0001399500000000, -0.0011820300000000 ] - [ -0.0001586700000000, -0.0000450900000000, -0.0006494200000000 ] - [ -0.0011948200000000, -0.0002792800000000, -0.0011388600000000 ] - [ 0.0004284800000000, 0.0010151400000000, -0.0013553100000000 ] - [ -0.0007649100000000, 0.0010434300000000, -0.0009991100000000 ] - [ -0.0024215000000000, -0.0014671100000000, -0.0009992100000000 ] - [ -0.0008029000000000, -0.0013338300000000, -0.0021129200000000 ] - [ 0.0006436400000000, 0.0042961800000000, -0.0029544400000000 ] - [ 0.0008388700000000, 0.0011607600000000, -0.0016497600000000 ] - [ -0.0013425200000000, -0.0004404100000000, -0.0006898400000000 ] - [ 0.0007365800000000, -0.0010475500000000, -0.0015155000000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0021989200000000, 0.0099953800000000, 0.0052167700000000 ] - [ 0.0023847600000000, -0.0013145600000000, -0.0019040600000000 ] - [ -0.0021220800000000, -0.0027544600000000, -0.0003136800000000 ] - [ -0.0015167500000000, -0.0004671800000000, 0.0004490800000000 ] - [ 0.0108591700000000, -0.0029012800000000, 0.0024759800000000 ] - [ -0.0010258600000000, 0.0017020700000000, 0.0000930000000000 ] - [ -0.0069545400000000, -0.0077386000000000, -0.0070011800000000 ] - [ 0.0010077800000000, -0.0006498700000000, 0.0025446300000000 ] - [ -0.0005696600000000, 0.0080680400000000, 0.0032503900000000 ] - [ 0.0011302600000000, 0.0011236800000000, -0.0005095500000000 ] - [ -0.0085763300000000, 0.0001488300000000, -0.0022542700000000 ] - [ 0.0005689700000000, -0.0012770700000000, 0.0007832200000000 ] - [ 0.0002015700000000, 0.0004965600000000, 0.0012861600000000 ] - [ -0.0001063900000000, -0.0000085300000000, 0.0012881900000000 ] - [ -0.0014433300000000, -0.0007776100000000, 0.0012891400000000 ] - [ -0.0000290700000000, -0.0000584300000000, 0.0012882300000000 ] - [ 0.1363993400000000, -0.0014792600000000, -0.0021271000000000 ] - [ -0.0019259400000000, 0.0000111000000000, -0.0036292900000000 ] - [ -0.0019436700000000, -0.0004510700000000, -0.0036214300000000 ] - [ -0.0019426200000000, 0.0004390800000000, -0.0036219500000000 ] - [ 0.0000471200000000, -0.0001299200000000, 0.0067819700000000 ] - [ -0.0089886300000000, -0.0000533400000000, 0.0064963900000000 ] - [ 0.0015198200000000, 0.0011053300000000, 0.0067706800000000 ] - [ 0.0004970300000000, -0.0000205300000000, 0.0067648900000000 ] - [ -0.0629855600000000, -0.0222347200000000, 0.0229032100000000 ] - [ 0.0008212700000000, -0.0010159600000000, -0.0016579500000000 ] - [ -0.0007306700000000, 0.0017558200000000, -0.0017595900000000 ] - [ -0.0006091600000000, 0.0011556200000000, -0.0001816200000000 ] - [ -0.0501742500000000, 0.0343434500000000, -0.0219887300000000 ] - [ -0.0007714000000000, 0.0029980900000000, 0.0008369200000000 ] - [ -0.0129132300000000, -0.0113018800000000, -0.0029125700000000 ] - [ -0.0014587500000000, -0.0016490600000000, -0.0000348100000000 ] - [ 0.0016514800000000, 0.0017105100000000, 0.0005728500000000 ] - [ 0.0022854500000000, 0.0016140100000000, -0.0004688900000000 ] - [ 0.0014893200000000, -0.0025046000000000, 0.0003155800000000 ] - [ 0.0014428900000000, -0.0024123600000000, -0.0002156500000000 ] - [ 0.0018613500000000, -0.0023152700000000, -0.0009167300000000 ] - [ 0.0015444800000000, 0.0000305200000000, -0.0016830900000000 ] - [ -0.0024459200000000, -0.0001245600000000, -0.0022148500000000 ] - [ -0.0013995700000000, 0.0001200500000000, -0.0017298700000000 ] - [ -0.0018742700000000, 0.0011517700000000, -0.0015224200000000 ] - [ -0.0006789700000000, 0.0011229100000000, -0.0018587300000000 ] - [ 0.0012943900000000, -0.0008256400000000, -0.0018691700000000 ] - [ -0.0003480100000000, -0.0009937300000000, -0.0007538400000000 ] - [ 0.0005147300000000, -0.0019554700000000, 0.0000904300000000 ] - [ 0.0003138800000000, 0.0011737600000000, -0.0012191200000000 ] - [ 0.0027948200000000, -0.0017353500000000, -0.0021712000000000 ] - [ 0.0007058100000000, -0.0011162700000000, -0.0013564000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0036620800000000, 0.0039512400000000, 0.0055369800000000 ] - [ 0.0090631800000000, -0.0075074800000000, 0.0036234000000000 ] - [ 0.0016755400000000, 0.0010521600000000, -0.0041722800000000 ] - [ -0.0019204600000000, -0.0006815800000000, 0.0018292800000000 ] - [ -0.0015908300000000, -0.0051470800000000, 0.0055369800000000 ] - [ 0.0019700800000000, 0.0116026800000000, 0.0036234000000000 ] - [ 0.0052529100000000, 0.0011958400000000, 0.0055369800000000 ] - [ -0.0110332600000000, -0.0040952000000000, 0.0036234000000000 ] - [ 0.0000734200000000, -0.0019771400000000, -0.0041722800000000 ] - [ 0.0003699700000000, 0.0020039600000000, 0.0018292800000000 ] - [ -0.0017489600000000, 0.0009249800000000, -0.0041722800000000 ] - [ 0.0015504900000000, -0.0013223800000000, 0.0018292800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011218600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013847600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018657700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014707500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1954685000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0031553400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018981600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018959200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0052376100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1161670600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0066326100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0070614900000000 ] - [ -0.0223834600000000, -0.0115543500000000, 0.0212353200000000 ] - [ 0.0005064300000000, -0.0006812500000000, -0.0038145500000000 ] - [ -0.0019869400000000, 0.0002450300000000, -0.0005288900000000 ] - [ -0.0023276100000000, 0.0005936500000000, 0.0000325400000000 ] - [ 0.0211980900000000, -0.0136074700000000, 0.0212353200000000 ] - [ 0.0003367700000000, 0.0007792100000000, -0.0038145500000000 ] - [ 0.0011853700000000, 0.0251618200000000, 0.0212353200000000 ] - [ -0.0008432000000000, -0.0000979500000000, -0.0038145500000000 ] - [ 0.0012056700000000, 0.0015982200000000, -0.0005288900000000 ] - [ 0.0016779300000000, 0.0017189400000000, 0.0000325400000000 ] - [ 0.0007812700000000, -0.0018432500000000, -0.0005288900000000 ] - [ 0.0006496900000000, -0.0023126000000000, 0.0000325400000000 ] - [ 0.0008358100000000, 0.0009857300000000, 0.0008563800000000 ] - [ 0.0012326800000000, -0.0000293700000000, -0.0033744100000000 ] - [ -0.0015084400000000, -0.0000878700000000, -0.0018902900000000 ] - [ -0.0020155300000000, -0.0003188100000000, -0.0009450500000000 ] - [ -0.0012715700000000, 0.0002309600000000, 0.0008563800000000 ] - [ -0.0005909000000000, 0.0010822100000000, -0.0033744100000000 ] - [ 0.0004357700000000, -0.0012166900000000, 0.0008563800000000 ] - [ -0.0006417700000000, -0.0010528500000000, -0.0033744100000000 ] - [ 0.0006781200000000, 0.0013502800000000, -0.0018902900000000 ] - [ 0.0007316700000000, 0.0019049000000000, -0.0009450500000000 ] - [ 0.0008303200000000, -0.0012624100000000, -0.0018902900000000 ] - [ 0.0012838600000000, -0.0015860900000000, -0.0009450500000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0066630000000000, -0.0040570800000000, -0.0050635100000000 ] - [ -0.0060708400000000, 0.0074234700000000, -0.0031147000000000 ] - [ -0.0046499100000000, -0.0009897200000000, 0.0046251300000000 ] - [ -0.0010456400000000, 0.0007463700000000, -0.0013460700000000 ] - [ 0.0001820300000000, 0.0077988700000000, -0.0050635100000000 ] - [ -0.0033934900000000, -0.0089692400000000, -0.0031147000000000 ] - [ -0.0068450400000000, -0.0037417900000000, -0.0050635100000000 ] - [ 0.0094643300000000, 0.0015457700000000, -0.0031147000000000 ] - [ 0.0014678300000000, 0.0045218000000000, 0.0046251300000000 ] - [ 0.0011691900000000, 0.0005323700000000, -0.0013460700000000 ] - [ 0.0031820800000000, -0.0035320700000000, 0.0046251300000000 ] - [ -0.0001235500000000, -0.0012787300000000, -0.0013460700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014514200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011901300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007073600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011052200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1827010500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0104616100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0053428500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0053401900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0082812100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0971889200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0069072900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0064667300000000 ] - [ 0.0267530900000000, 0.0102004200000000, -0.0217296800000000 ] - [ 0.0034756100000000, -0.0008418300000000, 0.0032469400000000 ] - [ -0.0019806900000000, 0.0012814200000000, -0.0000518900000000 ] - [ -0.0016539600000000, 0.0009259300000000, -0.0006118200000000 ] - [ -0.0222103700000000, 0.0180686400000000, -0.0217296800000000 ] - [ -0.0010087600000000, 0.0034308800000000, 0.0032469400000000 ] - [ -0.0045427200000000, -0.0282690700000000, -0.0217296800000000 ] - [ -0.0024668500000000, -0.0025890500000000, 0.0032469400000000 ] - [ 0.0021000800000000, 0.0010746200000000, -0.0000518900000000 ] - [ 0.0016288600000000, 0.0009694100000000, -0.0006118200000000 ] - [ -0.0001193900000000, -0.0023560400000000, -0.0000518900000000 ] - [ 0.0000251000000000, -0.0018953300000000, -0.0006118200000000 ] - [ 0.0017480500000000, -0.0008121700000000, -0.0037156000000000 ] - [ 0.0013599400000000, 0.0001984200000000, 0.0005005000000000 ] - [ -0.0010921200000000, -0.0000826200000000, -0.0009779100000000 ] - [ -0.0005800800000000, 0.0001498900000000, -0.0019203500000000 ] - [ -0.0001706700000000, 0.0019199400000000, -0.0037156000000000 ] - [ -0.0008518100000000, 0.0010785400000000, 0.0005005000000000 ] - [ -0.0015773800000000, -0.0011077700000000, -0.0037156000000000 ] - [ -0.0005081400000000, -0.0012769600000000, 0.0005005000000000 ] - [ 0.0004745100000000, 0.0009871200000000, -0.0009779100000000 ] - [ 0.0004198500000000, 0.0004274100000000, -0.0019203500000000 ] - [ 0.0006176200000000, -0.0009045000000000, -0.0009779100000000 ] - [ 0.0001602300000000, -0.0005773100000000, -0.0019203500000000 ]- atom: 21 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0092574600000000, -0.0052202000000000, 0.0027831100000000 ] - [ 0.0019335900000000, 0.0013898200000000, 0.0010114500000000 ] - [ -0.0013442900000000, -0.0002352000000000, 0.0003472300000000 ] - [ -0.0011566100000000, -0.0011782700000000, 0.0002744500000000 ] - [ 0.0010162800000000, 0.0037202900000000, 0.0004942200000000 ] - [ 0.0012666000000000, 0.0005970600000000, 0.0004085000000000 ] - [ 0.0101616900000000, 0.0024530700000000, -0.0023485800000000 ] - [ -0.0014102000000000, -0.0022422900000000, -0.0007113800000000 ] - [ 0.0009446100000000, 0.0016356700000000, -0.0001032100000000 ] - [ 0.0007115000000000, 0.0031330500000000, 0.0004513800000000 ] - [ 0.0003187400000000, -0.0012277400000000, 0.0004632000000000 ] - [ -0.0018085900000000, -0.0013076100000000, 0.0000123100000000 ] - [ 0.0004791800000000, 0.0003422300000000, 0.0012883000000000 ] - [ -0.0000257500000000, 0.0000967600000000, 0.0012890000000000 ] - [ -0.0001528800000000, -0.0000728700000000, 0.0012881200000000 ] - [ -0.0006660800000000, -0.0002657400000000, 0.0012884100000000 ] - [ -0.0000655600000000, -0.0001412300000000, -0.0036410300000000 ] - [ 0.0089593100000000, -0.0001119300000000, -0.0034304200000000 ] - [ -0.0015100900000000, 0.0010930700000000, -0.0036325700000000 ] - [ -0.0004817900000000, -0.0000263600000000, -0.0036236400000000 ] - [ -0.0381080600000000, 0.0003316000000000, 0.0063694300000000 ] - [ -0.0003370200000000, 0.0000029100000000, 0.0067681200000000 ] - [ 0.0002221800000000, -0.0000796300000000, 0.0067686200000000 ] - [ 0.0002214300000000, 0.0000772400000000, 0.0067664000000000 ] - [ 0.0020940900000000, -0.0004812600000000, 0.0023810500000000 ] - [ 0.0030350800000000, 0.0002464200000000, -0.0068871400000000 ] - [ -0.0000249400000000, 0.0012809100000000, 0.0003178900000000 ] - [ -0.0015821500000000, 0.0011577800000000, -0.0007764600000000 ] - [ -0.0007169200000000, 0.0011050200000000, -0.0025219200000000 ] - [ -0.0000271100000000, 0.0006737800000000, 0.0051382000000000 ] - [ -0.0029023600000000, -0.0012772000000000, -0.0006976900000000 ] - [ -0.0030860600000000, -0.0009050300000000, 0.0008808200000000 ] - [ 0.0016782800000000, 0.0011886400000000, -0.0003975200000000 ] - [ 0.0015952400000000, 0.0014184100000000, -0.0001738900000000 ] - [ 0.0018837300000000, -0.0035865500000000, -0.0007669900000000 ] - [ 0.0007785500000000, -0.0022603200000000, 0.0001005600000000 ] - [ 0.0014254500000000, 0.0001830600000000, -0.0007368600000000 ] - [ 0.0031454900000000, -0.0014111800000000, -0.0026995800000000 ] - [ -0.0010354300000000, 0.0009029800000000, -0.0015097700000000 ] - [ -0.0013262100000000, 0.0000939000000000, -0.0014105900000000 ] - [ -0.0006283900000000, 0.0011178200000000, -0.0012106100000000 ] - [ -0.0008564700000000, 0.0011721100000000, -0.0014991000000000 ] - [ -0.0005206700000000, -0.0010684700000000, -0.0023328200000000 ] - [ 0.0016426400000000, -0.0001506100000000, -0.0001093100000000 ] - [ 0.0013919300000000, -0.0004562100000000, -0.0017466500000000 ] - [ 0.0006222100000000, 0.0004792500000000, -0.0013771400000000 ] - [ 0.0035172700000000, -0.0009171300000000, -0.0010415500000000 ] - [ 0.0014710800000000, -0.0012698400000000, -0.0015043300000000 ]- atom: 21 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0061012300000000, 0.0048886500000000, -0.0021418000000000 ] - [ 0.0010381700000000, -0.0014645200000000, -0.0005367600000000 ] - [ -0.0016117600000000, 0.0003171900000000, 0.0001232300000000 ] - [ -0.0018075200000000, 0.0012390800000000, 0.0002168800000000 ] - [ -0.0024709300000000, -0.0011563100000000, -0.0000257800000000 ] - [ -0.0026963000000000, 0.0020153500000000, 0.0000600700000000 ] - [ -0.0122383700000000, -0.0052126300000000, 0.0030981300000000 ] - [ -0.0001353600000000, -0.0003015700000000, 0.0011843000000000 ] - [ 0.0005944600000000, 0.0009065800000000, 0.0005756800000000 ] - [ 0.0008235100000000, -0.0005898000000000, 0.0000373600000000 ] - [ 0.0011193400000000, -0.0013835300000000, 0.0000076000000000 ] - [ 0.0032397400000000, -0.0012950200000000, 0.0004834800000000 ] - [ -0.0004836900000000, -0.0003413500000000, 0.0012882000000000 ] - [ 0.0000252800000000, -0.0000945500000000, 0.0012889100000000 ] - [ 0.0001540400000000, 0.0000731200000000, 0.0012879700000000 ] - [ 0.0006668500000000, 0.0002669500000000, 0.0012883700000000 ] - [ 0.0000229900000000, 0.0001283400000000, -0.0036419800000000 ] - [ -0.0090452500000000, 0.0000449400000000, -0.0034306900000000 ] - [ 0.0015274700000000, -0.0011134500000000, -0.0036331200000000 ] - [ 0.0005106800000000, 0.0000147100000000, -0.0036253900000000 ] - [ 0.0385925800000000, 0.0003316000000000, 0.0063677700000000 ] - [ 0.0003391100000000, 0.0000027200000000, 0.0067701700000000 ] - [ -0.0002214700000000, 0.0000780900000000, 0.0067705000000000 ] - [ -0.0002221700000000, -0.0000803500000000, 0.0067680500000000 ] - [ 0.0018638100000000, -0.0010446900000000, -0.0029748100000000 ] - [ 0.0009393000000000, -0.0017610600000000, 0.0063062600000000 ] - [ -0.0039358100000000, 0.0002645600000000, -0.0008782100000000 ] - [ -0.0023984700000000, 0.0003649800000000, 0.0002093000000000 ] - [ 0.0000592800000000, 0.0030951900000000, 0.0019578200000000 ] - [ -0.0006210700000000, 0.0035408600000000, -0.0057192800000000 ] - [ -0.0004175900000000, -0.0014377100000000, 0.0001787200000000 ] - [ -0.0002095200000000, -0.0017764200000000, -0.0014551500000000 ] - [ 0.0016281400000000, 0.0015002500000000, -0.0001796700000000 ] - [ 0.0017050600000000, 0.0012544300000000, -0.0003962400000000 ] - [ -0.0012457200000000, -0.0005961100000000, 0.0002105000000000 ] - [ -0.0001183800000000, -0.0019373700000000, -0.0006628100000000 ] - [ 0.0011682100000000, -0.0000114700000000, -0.0021167200000000 ] - [ -0.0005444800000000, 0.0015620800000000, -0.0001808600000000 ] - [ -0.0015638000000000, -0.0010902200000000, -0.0013543100000000 ] - [ -0.0012645700000000, -0.0002615700000000, -0.0014502800000000 ] - [ -0.0008153700000000, 0.0010388300000000, -0.0016516900000000 ] - [ -0.0005862000000000, 0.0009720000000000, -0.0013625700000000 ] - [ -0.0006326400000000, -0.0012582200000000, -0.0005118200000000 ] - [ -0.0028053100000000, -0.0021859900000000, -0.0027641700000000 ] - [ -0.0002335500000000, 0.0027716700000000, -0.0011208900000000 ] - [ 0.0005289400000000, 0.0018456400000000, -0.0014859400000000 ] - [ -0.0020827700000000, -0.0012374000000000, -0.0018225100000000 ] - [ -0.0000376300000000, -0.0008865200000000, -0.0013558300000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0031901900000000, 0.0002277800000000, 0.0050299500000000 ] - [ 0.0028947600000000, -0.0008810000000000, -0.0012697800000000 ] - [ -0.0012587100000000, 0.0009600400000000, -0.0011255600000000 ] - [ -0.0017152100000000, -0.0008441600000000, 0.0018298600000000 ] - [ -0.0017923600000000, 0.0026489000000000, 0.0050299500000000 ] - [ -0.0006844100000000, 0.0029474300000000, -0.0012697800000000 ] - [ -0.0013978300000000, -0.0028766800000000, 0.0050299500000000 ] - [ -0.0022103400000000, -0.0020664400000000, -0.0012697800000000 ] - [ 0.0014607700000000, 0.0006100600000000, -0.0011255600000000 ] - [ 0.0001265400000000, 0.0019075000000000, 0.0018298600000000 ] - [ -0.0002020600000000, -0.0015701000000000, -0.0011255600000000 ] - [ 0.0015886800000000, -0.0010633400000000, 0.0018298600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012850500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012472800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010990000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016653600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0051010100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1003731100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0037506300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0033251600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1436629500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0076745300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0069007200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0069044200000000 ] - [ 0.0065525800000000, -0.0001245700000000, 0.0066744300000000 ] - [ 0.0003035300000000, -0.0014965500000000, 0.0048204900000000 ] - [ -0.0017446000000000, 0.0006209500000000, -0.0008352300000000 ] - [ -0.0021826000000000, 0.0004299700000000, 0.0004854500000000 ] - [ -0.0031684000000000, 0.0057369900000000, 0.0066744300000000 ] - [ 0.0011442900000000, 0.0010111400000000, 0.0048204900000000 ] - [ -0.0033841700000000, -0.0056124100000000, 0.0066744300000000 ] - [ -0.0014478200000000, 0.0004854200000000, 0.0048204900000000 ] - [ 0.0014100500000000, 0.0012004000000000, -0.0008352300000000 ] - [ 0.0014636600000000, 0.0016752000000000, 0.0004854500000000 ] - [ 0.0003345500000000, -0.0018213400000000, -0.0008352300000000 ] - [ 0.0007189300000000, -0.0021051700000000, 0.0004854500000000 ] - [ 0.0012590300000000, 0.0002548100000000, -0.0004300200000000 ] - [ 0.0003491400000000, 0.0006812700000000, -0.0026359900000000 ] - [ -0.0002984700000000, 0.0004816300000000, -0.0019229800000000 ] - [ -0.0009490800000000, 0.0002898900000000, -0.0010571900000000 ] - [ -0.0008501900000000, 0.0009629500000000, -0.0004300200000000 ] - [ -0.0007645700000000, -0.0000382700000000, -0.0026359900000000 ] - [ -0.0004088400000000, -0.0012177600000000, -0.0004300200000000 ] - [ 0.0004154300000000, -0.0006430000000000, -0.0026359900000000 ] - [ 0.0005663400000000, 0.0000176600000000, -0.0019229800000000 ] - [ 0.0007255900000000, 0.0006769900000000, -0.0010571900000000 ] - [ -0.0002678700000000, -0.0004993000000000, -0.0019229800000000 ] - [ 0.0002234900000000, -0.0009668800000000, -0.0010571900000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0001174000000000, -0.0003661500000000, -0.0045254600000000 ] - [ 0.0000472400000000, 0.0008285800000000, 0.0017721400000000 ] - [ -0.0017040400000000, -0.0009009900000000, 0.0016186200000000 ] - [ -0.0012492200000000, 0.0009182900000000, -0.0013781000000000 ] - [ 0.0003758000000000, 0.0000814000000000, -0.0045254600000000 ] - [ -0.0007411900000000, -0.0003733800000000, 0.0017721400000000 ] - [ -0.0002583900000000, 0.0002847500000000, -0.0045254600000000 ] - [ 0.0006939500000000, -0.0004552000000000, 0.0017721400000000 ] - [ 0.0000717400000000, 0.0019262400000000, 0.0016186200000000 ] - [ 0.0014198800000000, 0.0006227100000000, -0.0013781000000000 ] - [ 0.0016323000000000, -0.0010252500000000, 0.0016186200000000 ] - [ -0.0001706600000000, -0.0015410000000000, -0.0013781000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012932300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013291500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014783700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009100800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020564300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1129838100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034742100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0039186800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1626773200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0058375000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0066349900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0066389700000000 ] - [ -0.0025062000000000, -0.0013814100000000, -0.0071801600000000 ] - [ 0.0037735200000000, 0.0000134200000000, -0.0055454000000000 ] - [ -0.0022321500000000, 0.0008988600000000, 0.0002614200000000 ] - [ -0.0017845800000000, 0.0010972700000000, -0.0010668500000000 ] - [ 0.0024494400000000, -0.0014797300000000, -0.0071801600000000 ] - [ -0.0018983800000000, 0.0032612600000000, -0.0055454000000000 ] - [ 0.0000567700000000, 0.0028611400000000, -0.0071801600000000 ] - [ -0.0018751400000000, -0.0032746800000000, -0.0055454000000000 ] - [ 0.0018945100000000, 0.0014836700000000, 0.0002614200000000 ] - [ 0.0018425600000000, 0.0009968600000000, -0.0010668500000000 ] - [ 0.0003376400000000, -0.0023825300000000, 0.0002614200000000 ] - [ -0.0000579800000000, -0.0020941300000000, -0.0010668500000000 ] - [ 0.0013264500000000, -0.0000830300000000, -0.0024522100000000 ] - [ 0.0022453200000000, -0.0005141700000000, -0.0002133200000000 ] - [ -0.0022863200000000, -0.0006476100000000, -0.0009378700000000 ] - [ -0.0016453100000000, -0.0004626500000000, -0.0018083000000000 ] - [ -0.0005913200000000, 0.0011902500000000, -0.0024522100000000 ] - [ -0.0006773700000000, 0.0022015900000000, -0.0002133200000000 ] - [ -0.0007351300000000, -0.0011072300000000, -0.0024522100000000 ] - [ -0.0015679500000000, -0.0016874200000000, -0.0002133200000000 ] - [ 0.0005823100000000, 0.0023038200000000, -0.0009378700000000 ] - [ 0.0004219900000000, 0.0016562000000000, -0.0018083000000000 ] - [ 0.0017040100000000, -0.0016562100000000, -0.0009378700000000 ] - [ 0.0012233200000000, -0.0011935500000000, -0.0018083000000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0054135300000000, 0.0024815500000000, 0.0015030600000000 ] - [ 0.0027698600000000, -0.0006973600000000, -0.0005491800000000 ] - [ -0.0023726000000000, -0.0018760100000000, 0.0009453400000000 ] - [ -0.0009456300000000, -0.0007401500000000, 0.0002881300000000 ] - [ 0.0118883100000000, -0.0097530700000000, 0.0082552400000000 ] - [ -0.0000671700000000, 0.0019453900000000, -0.0000756200000000 ] - [ -0.0037359300000000, -0.0029734000000000, -0.0012171300000000 ] - [ -0.0023221400000000, -0.0015635100000000, -0.0000548100000000 ] - [ 0.0000855100000000, 0.0039634700000000, 0.0013623400000000 ] - [ 0.0002391700000000, 0.0016621900000000, 0.0001467300000000 ] - [ 0.0059883000000000, -0.0026543200000000, 0.0051580000000000 ] - [ 0.0005701900000000, -0.0010772300000000, 0.0010072000000000 ] - [ 0.0001996900000000, 0.0000594900000000, 0.0011482000000000 ] - [ 0.0000009800000000, 0.0001013600000000, 0.0012367200000000 ] - [ -0.0002066700000000, 0.0001117000000000, 0.0013810900000000 ] - [ -0.0000535000000000, 0.0001761000000000, 0.0013229200000000 ] - [ 0.0649623400000000, 0.0210826100000000, -0.0274345200000000 ] - [ 0.0011590100000000, 0.0004849900000000, -0.0051199800000000 ] - [ -0.0013701500000000, -0.0001669500000000, -0.0032760600000000 ] - [ -0.0012375700000000, -0.0003650900000000, -0.0036233800000000 ] - [ 0.0001245200000000, 0.0007069000000000, 0.0112972700000000 ] - [ 0.0010432300000000, 0.0009923200000000, 0.0050512300000000 ] - [ 0.0019651200000000, 0.0012822500000000, 0.0065248300000000 ] - [ 0.0004072100000000, 0.0001850200000000, 0.0069703300000000 ] - [ -0.1121408600000000, -0.0097569800000000, 0.0109302900000000 ] - [ 0.0014306500000000, -0.0008055300000000, -0.0002912200000000 ] - [ -0.0009695100000000, 0.0025174100000000, -0.0031925500000000 ] - [ -0.0009800600000000, 0.0020545200000000, 0.0010105900000000 ] - [ 0.0109950000000000, 0.0000424300000000, -0.0005515800000000 ] - [ 0.0000725900000000, 0.0015953300000000, -0.0000996000000000 ] - [ 0.0024199000000000, 0.0049554800000000, -0.0019554400000000 ] - [ -0.0015862700000000, -0.0006426700000000, -0.0001461800000000 ] - [ 0.0016805000000000, 0.0014052300000000, -0.0003810900000000 ] - [ 0.0018110800000000, 0.0017400500000000, -0.0002656500000000 ] - [ 0.0009164100000000, -0.0022519800000000, 0.0001117500000000 ] - [ 0.0014546800000000, -0.0015217100000000, 0.0002721700000000 ] - [ 0.0012681200000000, -0.0047968500000000, 0.0007587100000000 ] - [ 0.0011973300000000, -0.0000635200000000, -0.0016879500000000 ] - [ -0.0007488000000000, 0.0001107500000000, -0.0011564500000000 ] - [ -0.0014390100000000, -0.0000113200000000, -0.0013631100000000 ] - [ -0.0005698900000000, -0.0010472800000000, -0.0023821400000000 ] - [ -0.0007999900000000, 0.0008409300000000, 0.0000392200000000 ] - [ 0.0016356600000000, -0.0030910300000000, -0.0016564500000000 ] - [ -0.0001905100000000, -0.0012086700000000, -0.0015504800000000 ] - [ 0.0013455500000000, 0.0004596400000000, -0.0016453000000000 ] - [ 0.0007392000000000, 0.0009530300000000, -0.0010528800000000 ] - [ 0.0070493400000000, -0.0035590400000000, -0.0053967700000000 ] - [ 0.0009032700000000, -0.0012864700000000, -0.0005958700000000 ]- atom: 25 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0024141400000000, -0.0025266100000000, -0.0009804800000000 ] - [ 0.0001973500000000, 0.0006324500000000, 0.0010226200000000 ] - [ -0.0005879100000000, 0.0019373400000000, -0.0004700400000000 ] - [ -0.0020194800000000, 0.0008024900000000, 0.0001852500000000 ] - [ -0.0133970800000000, 0.0126075700000000, -0.0079068200000000 ] - [ -0.0013570200000000, 0.0006559200000000, 0.0005501500000000 ] - [ 0.0021939700000000, 0.0004561900000000, 0.0017096400000000 ] - [ 0.0007761500000000, -0.0009734900000000, 0.0005272800000000 ] - [ 0.0014421100000000, -0.0014516900000000, -0.0008830900000000 ] - [ 0.0012977200000000, 0.0008709700000000, 0.0003247400000000 ] - [ -0.0040528900000000, -0.0000597500000000, -0.0043740500000000 ] - [ 0.0008607000000000, -0.0015213500000000, -0.0005315200000000 ] - [ -0.0001980700000000, -0.0000578200000000, 0.0014329000000000 ] - [ -0.0000018800000000, -0.0000980500000000, 0.0013392200000000 ] - [ 0.0002109000000000, -0.0001138700000000, 0.0011949800000000 ] - [ 0.0000549300000000, -0.0001765500000000, 0.0012561900000000 ] - [ -0.0676954500000000, -0.0222573800000000, 0.0217254200000000 ] - [ -0.0011802000000000, -0.0004680000000000, -0.0021510900000000 ] - [ 0.0013927500000000, 0.0001431500000000, -0.0039494700000000 ] - [ 0.0012753600000000, 0.0003425500000000, -0.0036291000000000 ] - [ -0.0001053400000000, -0.0007007800000000, 0.0022377000000000 ] - [ -0.0010526200000000, -0.0010073900000000, 0.0085190100000000 ] - [ -0.0019455000000000, -0.0012576200000000, 0.0070107300000000 ] - [ -0.0004088100000000, -0.0001852200000000, 0.0065708200000000 ] - [ 0.1185445200000000, 0.0093259200000000, -0.0131999500000000 ] - [ 0.0025438800000000, -0.0007211800000000, -0.0002777600000000 ] - [ -0.0030059800000000, -0.0009798200000000, 0.0025879600000000 ] - [ -0.0030170200000000, -0.0005249200000000, -0.0015836900000000 ] - [ -0.0119041500000000, 0.0042167800000000, -0.0000182500000000 ] - [ -0.0007302100000000, 0.0025995600000000, -0.0004659300000000 ] - [ -0.0057569200000000, -0.0077181300000000, 0.0013912200000000 ] - [ -0.0017157300000000, -0.0020355000000000, -0.0004248800000000 ] - [ 0.0016265300000000, 0.0012793500000000, -0.0001921100000000 ] - [ 0.0014892100000000, 0.0009379000000000, -0.0003082400000000 ] - [ -0.0002575700000000, -0.0019420700000000, -0.0006839000000000 ] - [ -0.0007869400000000, -0.0026593600000000, -0.0008312200000000 ] - [ 0.0012986800000000, 0.0049610900000000, -0.0036240500000000 ] - [ 0.0013853100000000, 0.0002338400000000, -0.0011617000000000 ] - [ -0.0018390700000000, -0.0002850500000000, -0.0017056800000000 ] - [ -0.0011501000000000, -0.0001612800000000, -0.0014957900000000 ] - [ -0.0008667200000000, 0.0032081100000000, -0.0004905200000000 ] - [ -0.0006453200000000, 0.0013107900000000, -0.0028944800000000 ] - [ -0.0027665300000000, 0.0007470400000000, -0.0012108500000000 ] - [ -0.0009517600000000, -0.0011157100000000, -0.0013139200000000 ] - [ -0.0001834600000000, 0.0018634100000000, -0.0012358300000000 ] - [ 0.0004075900000000, 0.0013720600000000, -0.0018067500000000 ] - [ -0.0055389400000000, 0.0013659400000000, 0.0024694200000000 ] - [ 0.0005351600000000, -0.0008718600000000, -0.0022540600000000 ]- atom: 25 displacement: [ -0.0049999999870183, 0.0086602540453394, 0.0000000000000000 ] forces: - [ 0.0011384100000000, 0.0107671300000000, 0.0052651200000000 ] - [ 0.0005357800000000, 0.0003683300000000, 0.0013141500000000 ] - [ -0.0029397500000000, -0.0012389100000000, 0.0006204100000000 ] - [ -0.0021291200000000, 0.0001242200000000, 0.0001128600000000 ] - [ -0.0153273400000000, 0.0182773400000000, -0.0122300500000000 ] - [ -0.0007489200000000, 0.0017611500000000, 0.0000466600000000 ] - [ -0.0004326400000000, 0.0005781600000000, 0.0005705500000000 ] - [ -0.0003522200000000, -0.0014081700000000, 0.0005259800000000 ] - [ 0.0020573900000000, -0.0013793200000000, -0.0005521700000000 ] - [ 0.0012131600000000, 0.0009367100000000, 0.0003428000000000 ] - [ -0.0039396900000000, 0.0015286400000000, -0.0041211700000000 ] - [ 0.0009006700000000, -0.0009955200000000, 0.0002281600000000 ] - [ -0.0003155100000000, 0.0003407200000000, 0.0014540100000000 ] - [ 0.0000257200000000, -0.0000606400000000, 0.0013354200000000 ] - [ 0.0004501300000000, -0.0006165500000000, 0.0011784600000000 ] - [ 0.0001465600000000, -0.0002491300000000, 0.0013097400000000 ] - [ -0.0139839500000000, 0.0049886400000000, -0.0007941900000000 ] - [ -0.0003727400000000, -0.0004230500000000, -0.0028125500000000 ] - [ 0.0003554200000000, -0.0005406200000000, -0.0036493100000000 ] - [ -0.0002060400000000, -0.0001406800000000, -0.0031751600000000 ] - [ 0.0001860500000000, -0.0013279800000000, 0.0050605000000000 ] - [ 0.0003656900000000, -0.0014577100000000, 0.0069716700000000 ] - [ -0.0005354800000000, -0.0002769100000000, 0.0070100600000000 ] - [ 0.0001365700000000, 0.0000164800000000, 0.0069543600000000 ] - [ 0.0514709500000000, -0.0547216500000000, 0.0105102000000000 ] - [ 0.0022287800000000, -0.0009411400000000, -0.0002805200000000 ] - [ -0.0013758300000000, 0.0005189300000000, 0.0001871200000000 ] - [ -0.0009975700000000, 0.0007399900000000, -0.0001538000000000 ] - [ -0.0089565700000000, 0.0018618700000000, -0.0003513400000000 ] - [ -0.0004324300000000, 0.0021087700000000, -0.0005537000000000 ] - [ 0.0028573000000000, 0.0006064200000000, -0.0009407300000000 ] - [ -0.0016111600000000, -0.0016297300000000, -0.0004939200000000 ] - [ 0.0021833700000000, 0.0022424000000000, 0.0000766700000000 ] - [ 0.0017079100000000, 0.0014883600000000, -0.0003499800000000 ] - [ 0.0001095000000000, -0.0020409100000000, -0.0005774800000000 ] - [ -0.0002323700000000, -0.0023898200000000, -0.0006988600000000 ] - [ -0.0020219700000000, 0.0098283900000000, -0.0067138100000000 ] - [ 0.0009552300000000, 0.0001906600000000, -0.0002673200000000 ] - [ -0.0001829500000000, 0.0012803300000000, -0.0011254500000000 ] - [ -0.0010844300000000, -0.0000474200000000, -0.0015481300000000 ] - [ -0.0033033900000000, 0.0068670200000000, 0.0014157500000000 ] - [ -0.0004484700000000, 0.0015226900000000, -0.0039766000000000 ] - [ -0.0016737800000000, -0.0000456400000000, -0.0013535700000000 ] - [ -0.0007493800000000, -0.0010668100000000, -0.0015411900000000 ] - [ -0.0022837100000000, 0.0042961500000000, -0.0009987800000000 ] - [ 0.0001567800000000, 0.0017177900000000, -0.0017708900000000 ] - [ -0.0030371500000000, -0.0008578300000000, 0.0004947700000000 ] - [ 0.0004932100000000, -0.0011011800000000, -0.0019547100000000 ]- atom: 25 displacement: [ 0.0049999999870183, -0.0086602540453394, 0.0000000000000000 ] forces: - [ 0.0018523500000000, -0.0113831700000000, -0.0051316200000000 ] - [ 0.0024464000000000, -0.0004504600000000, -0.0008357200000000 ] - [ -0.0000414900000000, 0.0012988200000000, -0.0001338800000000 ] - [ -0.0008425700000000, -0.0000693500000000, 0.0003673700000000 ] - [ 0.0133932200000000, -0.0150228200000000, 0.0121129000000000 ] - [ -0.0006821100000000, 0.0008614500000000, 0.0004396200000000 ] - [ -0.0011013600000000, -0.0031077400000000, -0.0000933900000000 ] - [ -0.0012063600000000, -0.0011335300000000, -0.0000454600000000 ] - [ -0.0005087700000000, 0.0039209900000000, 0.0010315200000000 ] - [ 0.0003348900000000, 0.0016051500000000, 0.0001335000000000 ] - [ 0.0056070700000000, -0.0041285800000000, 0.0047138100000000 ] - [ 0.0005199000000000, -0.0016013500000000, 0.0002461300000000 ] - [ 0.0003135100000000, -0.0003385400000000, 0.0011275200000000 ] - [ -0.0000271400000000, 0.0000625000000000, 0.0012386200000000 ] - [ -0.0004503000000000, 0.0006022900000000, 0.0014088400000000 ] - [ -0.0001473800000000, 0.0002436700000000, 0.0012662100000000 ] - [ 0.0140928200000000, -0.0049616500000000, -0.0065212400000000 ] - [ 0.0003567600000000, 0.0004421200000000, -0.0044355600000000 ] - [ -0.0003430900000000, 0.0005215200000000, -0.0036001200000000 ] - [ 0.0002512900000000, 0.0001205700000000, -0.0040691000000000 ] - [ -0.0001872200000000, 0.0013253000000000, 0.0084996200000000 ] - [ -0.0003250400000000, 0.0014646100000000, 0.0065432000000000 ] - [ 0.0005394400000000, 0.0002859100000000, 0.0065238300000000 ] - [ -0.0001418600000000, -0.0000179900000000, 0.0065742400000000 ] - [ -0.0473427800000000, 0.0530479200000000, -0.0102584300000000 ] - [ 0.0017445400000000, -0.0005857400000000, -0.0002925700000000 ] - [ -0.0025908400000000, 0.0010188600000000, -0.0007627800000000 ] - [ -0.0030072300000000, 0.0007810400000000, -0.0004295100000000 ] - [ 0.0082156900000000, 0.0023336200000000, -0.0002297900000000 ] - [ -0.0002222900000000, 0.0020796100000000, -0.0000186900000000 ] - [ -0.0061379400000000, -0.0032463800000000, 0.0003435000000000 ] - [ -0.0016911400000000, -0.0010425200000000, -0.0000861300000000 ] - [ 0.0011118700000000, 0.0004279100000000, -0.0006511400000000 ] - [ 0.0015884800000000, 0.0011885900000000, -0.0002251600000000 ] - [ 0.0005500500000000, -0.0021577600000000, 0.0000105700000000 ] - [ 0.0008920800000000, -0.0018023900000000, 0.0001371200000000 ] - [ 0.0046507700000000, -0.0098010900000000, 0.0039527400000000 ] - [ 0.0016377900000000, -0.0000156500000000, -0.0026033300000000 ] - [ -0.0023962900000000, -0.0014339000000000, -0.0017292500000000 ] - [ -0.0015011900000000, -0.0001206900000000, -0.0013163300000000 ] - [ 0.0018256600000000, -0.0046242300000000, -0.0042423900000000 ] - [ -0.0009873800000000, 0.0006406600000000, 0.0010772600000000 ] - [ 0.0005213800000000, -0.0022752500000000, -0.0015121100000000 ] - [ -0.0003977600000000, -0.0012559900000000, -0.0013166400000000 ] - [ 0.0034242800000000, -0.0019595500000000, -0.0018585200000000 ] - [ 0.0009862300000000, 0.0006032000000000, -0.0010800500000000 ] - [ 0.0044729200000000, -0.0012848700000000, -0.0033620600000000 ] - [ 0.0009501300000000, -0.0010551000000000, -0.0009071300000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0024981000000000, 0.0066613500000000, 0.0077774500000000 ] - [ 0.0008599300000000, 0.0005175800000000, -0.0011989500000000 ] - [ -0.0019771200000000, 0.0004351900000000, 0.0009930100000000 ] - [ -0.0012438000000000, 0.0000409200000000, -0.0003687900000000 ] - [ 0.0066167000000000, -0.0084487800000000, 0.0108296500000000 ] - [ -0.0008595600000000, 0.0002641100000000, -0.0008771600000000 ] - [ -0.0013658300000000, -0.0016984200000000, 0.0008115700000000 ] - [ 0.0011926900000000, -0.0007773900000000, -0.0006206400000000 ] - [ 0.0013615500000000, 0.0021437700000000, 0.0016628700000000 ] - [ 0.0003624000000000, 0.0009528500000000, -0.0005915500000000 ] - [ 0.0045773600000000, -0.0033115100000000, 0.0061988700000000 ] - [ 0.0008011100000000, -0.0011731600000000, -0.0004018600000000 ] - [ 0.0001455400000000, -0.0002201000000000, 0.0014707600000000 ] - [ -0.0000634700000000, 0.0000004400000000, 0.0011238800000000 ] - [ -0.0002349300000000, -0.0003007300000000, 0.0015063700000000 ] - [ 0.0000403600000000, 0.0000691000000000, 0.0012170900000000 ] - [ -0.0241433300000000, -0.0108157500000000, 0.0178066500000000 ] - [ 0.0013479400000000, 0.0005080600000000, -0.0071542900000000 ] - [ 0.0001277500000000, -0.0001524800000000, -0.0032962500000000 ] - [ -0.0014578700000000, 0.0001461400000000, -0.0038599600000000 ] - [ 0.0026509700000000, 0.0010314000000000, 0.0136594800000000 ] - [ -0.0066343500000000, -0.0024725500000000, 0.0119984500000000 ] - [ -0.0005968400000000, -0.0002192700000000, 0.0062194400000000 ] - [ 0.0004944000000000, 0.0001555300000000, 0.0075503500000000 ] - [ 0.0143170100000000, 0.0183109100000000, -0.0602478800000000 ] - [ 0.0019813700000000, -0.0007600400000000, 0.0003133900000000 ] - [ -0.0032813800000000, -0.0001399800000000, 0.0015883800000000 ] - [ 0.0009223900000000, 0.0018921000000000, 0.0016181600000000 ] - [ 0.0019968500000000, 0.0015022200000000, -0.0018748800000000 ] - [ -0.0002659100000000, 0.0022996100000000, 0.0014581400000000 ] - [ -0.0017151400000000, -0.0010001300000000, -0.0018833300000000 ] - [ -0.0019171100000000, -0.0013982900000000, 0.0014542300000000 ] - [ 0.0020678100000000, 0.0017340700000000, -0.0000407400000000 ] - [ 0.0019480700000000, 0.0016307900000000, -0.0001896000000000 ] - [ 0.0002860900000000, -0.0021467900000000, -0.0001837300000000 ] - [ 0.0005957100000000, -0.0018354900000000, -0.0000375400000000 ] - [ 0.0029652400000000, -0.0049815900000000, -0.0005507500000000 ] - [ 0.0010743300000000, 0.0001803000000000, -0.0006232400000000 ] - [ -0.0020159800000000, -0.0007747500000000, -0.0016921200000000 ] - [ -0.0012591800000000, -0.0002473100000000, -0.0011221200000000 ] - [ -0.0015480100000000, 0.0034781700000000, -0.0017257400000000 ] - [ -0.0008855800000000, 0.0008248900000000, -0.0002182400000000 ] - [ 0.0003330600000000, -0.0018939500000000, -0.0018449000000000 ] - [ -0.0004335900000000, -0.0011296000000000, -0.0009538800000000 ] - [ 0.0012143400000000, 0.0017194600000000, -0.0024789500000000 ] - [ 0.0005277500000000, 0.0009068400000000, -0.0008786400000000 ] - [ -0.0019134500000000, -0.0004295300000000, -0.0012289700000000 ] - [ 0.0005055900000000, -0.0010782300000000, -0.0011134900000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0004783400000000, -0.0069527800000000, -0.0073720800000000 ] - [ 0.0021035800000000, -0.0005868800000000, 0.0016752200000000 ] - [ -0.0009935200000000, -0.0003668100000000, -0.0005125100000000 ] - [ -0.0017245400000000, 0.0000352400000000, 0.0008415200000000 ] - [ -0.0082044900000000, 0.0113140400000000, -0.0104501900000000 ] - [ -0.0005737100000000, 0.0023367000000000, 0.0013548100000000 ] - [ -0.0001790600000000, -0.0008459500000000, -0.0003412400000000 ] - [ -0.0027238900000000, -0.0017590500000000, 0.0011031700000000 ] - [ 0.0001816100000000, 0.0004019900000000, -0.0011834900000000 ] - [ 0.0011785700000000, 0.0015843000000000, 0.0010695700000000 ] - [ -0.0030425600000000, 0.0006801400000000, -0.0057264100000000 ] - [ 0.0006331000000000, -0.0014363800000000, 0.0008761000000000 ] - [ -0.0001495100000000, 0.0002248100000000, 0.0011068500000000 ] - [ 0.0000624200000000, 0.0000011100000000, 0.0014518000000000 ] - [ 0.0002347200000000, 0.0002971900000000, 0.0010693900000000 ] - [ -0.0000398000000000, -0.0000695300000000, 0.0013600700000000 ] - [ 0.0236641300000000, 0.0106253800000000, -0.0251601200000000 ] - [ -0.0013934300000000, -0.0004973800000000, -0.0000931500000000 ] - [ -0.0000907300000000, 0.0001395400000000, -0.0039406300000000 ] - [ 0.0014776900000000, -0.0001508600000000, -0.0033836300000000 ] - [ -0.0027053200000000, -0.0010490200000000, -0.0001976800000000 ] - [ 0.0065596400000000, 0.0024474800000000, 0.0016302600000000 ] - [ 0.0005988800000000, 0.0002190700000000, 0.0073136600000000 ] - [ -0.0004913500000000, -0.0001567500000000, 0.0059954700000000 ] - [ -0.0097943900000000, -0.0195847800000000, 0.0599473700000000 ] - [ 0.0019943500000000, -0.0007663000000000, -0.0008846100000000 ] - [ -0.0006860600000000, 0.0016760400000000, -0.0021919300000000 ] - [ -0.0048575400000000, -0.0003484600000000, -0.0021619700000000 ] - [ -0.0026336700000000, 0.0026921300000000, 0.0013078600000000 ] - [ -0.0003947800000000, 0.0019025400000000, -0.0020317700000000 ] - [ -0.0015936100000000, -0.0016854400000000, 0.0012995000000000 ] - [ -0.0013818100000000, -0.0012837300000000, -0.0020355400000000 ] - [ 0.0012315100000000, 0.0009419500000000, -0.0005341600000000 ] - [ 0.0013592900000000, 0.0010507800000000, -0.0003856200000000 ] - [ 0.0003683800000000, -0.0020492400000000, -0.0003796400000000 ] - [ 0.0000569500000000, -0.0023640700000000, -0.0005307900000000 ] - [ -0.0003616100000000, 0.0051172300000000, -0.0023145700000000 ] - [ 0.0015131900000000, -0.0000105700000000, -0.0022295500000000 ] - [ -0.0005672200000000, 0.0006047700000000, -0.0011696900000000 ] - [ -0.0013303100000000, 0.0000748300000000, -0.0017394500000000 ] - [ 0.0001050900000000, -0.0013066600000000, -0.0011341800000000 ] - [ -0.0005555000000000, 0.0013337300000000, -0.0026299400000000 ] - [ -0.0014839400000000, -0.0004289600000000, -0.0010172000000000 ] - [ -0.0007131700000000, -0.0011977700000000, -0.0019105800000000 ] - [ -0.0000719600000000, 0.0006037400000000, -0.0003819500000000 ] - [ 0.0006198400000000, 0.0014201800000000, -0.0019835300000000 ] - [ 0.0033835000000000, -0.0017490800000000, -0.0016448800000000 ] - [ 0.0009326900000000, -0.0010784700000000, -0.0017499300000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0049755200000000, 0.0003502800000000, -0.0000010900000000 ] - [ 0.0055618300000000, -0.0002668700000000, -0.0010670500000000 ] - [ -0.0024529900000000, 0.0002270700000000, 0.0000112100000000 ] - [ -0.0016609800000000, 0.0001135400000000, 0.0002881000000000 ] - [ -0.0007353800000000, 0.0017296000000000, 0.0003203900000000 ] - [ -0.0005195200000000, 0.0019377200000000, 0.0000225100000000 ] - [ -0.0024483200000000, -0.0010890300000000, 0.0003340500000000 ] - [ -0.0018249700000000, -0.0014452400000000, -0.0004780800000000 ] - [ 0.0039747100000000, 0.0018263300000000, -0.0003816300000000 ] - [ 0.0007005700000000, 0.0009346800000000, 0.0001601500000000 ] - [ 0.0092500400000000, 0.0041164700000000, -0.0005238300000000 ] - [ 0.0011674500000000, -0.0014169700000000, 0.0003581100000000 ] - [ 0.0007035800000000, -0.0002233900000000, 0.0001694200000000 ] - [ 0.0003901300000000, 0.0000625700000000, 0.0022193600000000 ] - [ 0.0440663000000000, -0.0176961600000000, 0.0029042300000000 ] - [ 0.0001871100000000, 0.0000078600000000, 0.0013527700000000 ] - [ -0.0005864500000000, 0.0010719000000000, -0.0040764700000000 ] - [ -0.0002584900000000, 0.0001673500000000, -0.0036877800000000 ] - [ 0.0001166500000000, -0.0000944600000000, -0.0029044500000000 ] - [ 0.0011501600000000, -0.0025095300000000, -0.0034140500000000 ] - [ 0.0001273400000000, -0.0000576200000000, 0.0067361800000000 ] - [ 0.0018317500000000, -0.0012265000000000, 0.0058302500000000 ] - [ 0.0002682100000000, 0.0013067100000000, 0.0057716600000000 ] - [ -0.0000278400000000, 0.0006396900000000, 0.0064252700000000 ] - [ 0.0019784400000000, -0.0046274000000000, 0.0013847900000000 ] - [ 0.0018930400000000, -0.0012096400000000, -0.0005012700000000 ] - [ -0.0021316500000000, 0.0009195100000000, -0.0003174100000000 ] - [ -0.0014503100000000, 0.0023474800000000, 0.0004407100000000 ] - [ -0.0004754500000000, 0.0026629500000000, -0.0000995900000000 ] - [ -0.0001867700000000, 0.0020063800000000, -0.0003782200000000 ] - [ 0.0045593700000000, -0.0027314800000000, 0.0021754500000000 ] - [ -0.0013981300000000, -0.0012918000000000, -0.0004200900000000 ] - [ 0.0017429800000000, 0.0015994400000000, -0.0003904200000000 ] - [ 0.0037076200000000, 0.0062203200000000, -0.0021645300000000 ] - [ 0.0005079100000000, -0.0018788000000000, -0.0005248100000000 ] - [ 0.0013916600000000, -0.0012186600000000, 0.0005239000000000 ] - [ -0.0804668400000000, 0.0097263300000000, -0.0012789300000000 ] - [ 0.0003865900000000, 0.0002426900000000, -0.0018758100000000 ] - [ -0.0013838500000000, 0.0000179100000000, -0.0013751300000000 ] - [ -0.0013828500000000, -0.0002623500000000, -0.0012150200000000 ] - [ 0.0021317200000000, -0.0008797800000000, -0.0010867700000000 ] - [ -0.0008141000000000, 0.0010297200000000, -0.0013509700000000 ] - [ 0.0061159500000000, -0.0013896300000000, -0.0010303400000000 ] - [ -0.0004161400000000, -0.0012593200000000, -0.0012827900000000 ] - [ -0.0000573000000000, 0.0010866100000000, -0.0015240400000000 ] - [ -0.0003778100000000, 0.0011951200000000, -0.0006774900000000 ] - [ 0.0010218900000000, -0.0003838800000000, -0.0045707400000000 ] - [ 0.0011476000000000, -0.0003877400000000, 0.0011702900000000 ]- atom: 37 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0019913800000000, -0.0004166400000000, 0.0004916800000000 ] - [ -0.0025661800000000, 0.0002089300000000, 0.0014944100000000 ] - [ -0.0004607200000000, -0.0001703500000000, 0.0004637200000000 ] - [ -0.0013047800000000, -0.0000492900000000, 0.0001904700000000 ] - [ -0.0006896000000000, 0.0008697200000000, 0.0001482800000000 ] - [ -0.0009037800000000, 0.0006498500000000, 0.0004633400000000 ] - [ 0.0009072800000000, -0.0014473200000000, 0.0001420200000000 ] - [ 0.0002919900000000, -0.0010831700000000, 0.0009556700000000 ] - [ -0.0024429400000000, 0.0007925400000000, 0.0008771500000000 ] - [ 0.0008358200000000, 0.0015997700000000, 0.0003192600000000 ] - [ -0.0076650100000000, -0.0064162800000000, 0.0009959400000000 ] - [ 0.0002618700000000, -0.0011813700000000, 0.0001207400000000 ] - [ -0.0007022600000000, 0.0002229900000000, 0.0024001300000000 ] - [ -0.0003933400000000, -0.0000603100000000, 0.0003649800000000 ] - [ -0.0420539700000000, 0.0167763500000000, -0.0001666700000000 ] - [ -0.0001863200000000, -0.0000099000000000, 0.0012238700000000 ] - [ 0.0005540200000000, -0.0010544400000000, -0.0031631900000000 ] - [ 0.0002344500000000, -0.0001492400000000, -0.0035595300000000 ] - [ -0.0000911900000000, 0.0000757000000000, -0.0043386300000000 ] - [ -0.0011400100000000, 0.0024949100000000, -0.0038289500000000 ] - [ -0.0001261300000000, 0.0000552600000000, 0.0068015000000000 ] - [ -0.0018545600000000, 0.0012534700000000, 0.0077245600000000 ] - [ -0.0002644100000000, -0.0012948200000000, 0.0077569900000000 ] - [ 0.0000297100000000, -0.0006442300000000, 0.0071193900000000 ] - [ 0.0020095600000000, 0.0030892900000000, -0.0019501600000000 ] - [ 0.0020813100000000, -0.0003183200000000, -0.0000698000000000 ] - [ -0.0018439300000000, 0.0006101200000000, -0.0002538800000000 ] - [ -0.0025417800000000, -0.0008326800000000, -0.0010160100000000 ] - [ -0.0001821300000000, 0.0015379300000000, -0.0004676700000000 ] - [ -0.0004711100000000, 0.0021909000000000, -0.0001872600000000 ] - [ -0.0079623200000000, 0.0000685200000000, -0.0028030800000000 ] - [ -0.0018980600000000, -0.0013857800000000, -0.0001524400000000 ] - [ 0.0015596700000000, 0.0010793000000000, -0.0001845000000000 ] - [ -0.0004115700000000, -0.0035923600000000, 0.0016187300000000 ] - [ 0.0001503200000000, -0.0023141800000000, -0.0000418900000000 ] - [ -0.0007251600000000, -0.0029635900000000, -0.0010933900000000 ] - [ 0.0807629100000000, -0.0090350300000000, -0.0017148700000000 ] - [ 0.0022010200000000, -0.0000748900000000, -0.0009855200000000 ] - [ -0.0012095400000000, -0.0001912200000000, -0.0014831800000000 ] - [ -0.0012088600000000, 0.0000938100000000, -0.0016533000000000 ] - [ -0.0035453600000000, 0.0030077300000000, -0.0017758500000000 ] - [ -0.0006277000000000, 0.0011276700000000, -0.0015116100000000 ] - [ -0.0071376000000000, -0.0009034700000000, -0.0018305300000000 ] - [ -0.0007303600000000, -0.0010684300000000, -0.0015811300000000 ] - [ 0.0012020400000000, 0.0012393200000000, -0.0013346200000000 ] - [ 0.0015231000000000, 0.0011302800000000, -0.0021969400000000 ] - [ 0.0004245200000000, -0.0017611900000000, 0.0016865000000000 ] - [ 0.0003024800000000, -0.0017558400000000, -0.0040147300000000 ]- atom: 37 displacement: [ -0.0049999999870183, 0.0086602540453394, 0.0000000000000000 ] forces: - [ -0.0004767700000000, 0.0034009300000000, -0.0003243600000000 ] - [ 0.0001654400000000, 0.0035243500000000, 0.0001051600000000 ] - [ -0.0009017900000000, 0.0007049600000000, -0.0000662700000000 ] - [ -0.0013270700000000, 0.0002506200000000, 0.0002384000000000 ] - [ 0.0006709700000000, -0.0000569000000000, 0.0000970500000000 ] - [ -0.0002104600000000, 0.0001197900000000, 0.0011248900000000 ] - [ -0.0006952900000000, -0.0016698600000000, 0.0002984300000000 ] - [ -0.0005550300000000, -0.0010764600000000, 0.0002877000000000 ] - [ -0.0011033500000000, 0.0138125200000000, 0.0013722000000000 ] - [ 0.0005009700000000, 0.0014927500000000, 0.0001525300000000 ] - [ 0.0018761300000000, 0.0053735500000000, -0.0006524800000000 ] - [ 0.0006022900000000, -0.0017809400000000, -0.0000361900000000 ] - [ -0.0003949900000000, 0.0005146000000000, 0.0021208100000000 ] - [ -0.0002764900000000, 0.0002120300000000, 0.0005613400000000 ] - [ -0.0357439200000000, 0.0106578200000000, 0.0009652700000000 ] - [ -0.0001028200000000, 0.0001059400000000, 0.0011765100000000 ] - [ 0.0023507100000000, -0.0007575600000000, -0.0026135300000000 ] - [ 0.0001579200000000, -0.0001534600000000, -0.0036904700000000 ] - [ -0.0002131200000000, 0.0001643600000000, -0.0037766900000000 ] - [ -0.0005197900000000, -0.0002543500000000, -0.0037278100000000 ] - [ 0.0000234400000000, 0.0000773900000000, 0.0069315400000000 ] - [ -0.0022251600000000, 0.0013032700000000, 0.0077695400000000 ] - [ 0.0007234300000000, 0.0013544500000000, 0.0067753800000000 ] - [ 0.0001668700000000, 0.0001499400000000, 0.0066152000000000 ] - [ -0.0022453800000000, 0.0086041600000000, -0.0055381600000000 ] - [ 0.0019070600000000, -0.0005145400000000, -0.0000960600000000 ] - [ -0.0018497800000000, 0.0007606000000000, -0.0001311600000000 ] - [ -0.0020878000000000, 0.0014309800000000, -0.0000535300000000 ] - [ -0.0014235500000000, 0.0039908000000000, 0.0006179500000000 ] - [ -0.0005311300000000, 0.0024198300000000, -0.0001457100000000 ] - [ -0.0053593900000000, -0.0012548700000000, -0.0019587100000000 ] - [ -0.0021674900000000, -0.0013192300000000, 0.0000133500000000 ] - [ 0.0017879300000000, 0.0011599300000000, -0.0003960300000000 ] - [ 0.0033494600000000, 0.0015497300000000, -0.0010476100000000 ] - [ 0.0005742200000000, -0.0017654800000000, -0.0002401100000000 ] - [ 0.0024104800000000, -0.0000157200000000, -0.0009161900000000 ] - [ 0.0490076000000000, -0.0577352900000000, 0.0030975400000000 ] - [ 0.0018855100000000, -0.0004560500000000, -0.0008953000000000 ] - [ -0.0014072300000000, -0.0004436800000000, -0.0014231900000000 ] - [ -0.0011619400000000, -0.0003025900000000, -0.0016182600000000 ] - [ -0.0059719200000000, 0.0056286800000000, -0.0019066700000000 ] - [ -0.0009465400000000, 0.0011312600000000, -0.0015945700000000 ] - [ -0.0019193500000000, -0.0007026900000000, -0.0019844800000000 ] - [ -0.0005047200000000, -0.0013072100000000, -0.0013292100000000 ] - [ -0.0003303500000000, 0.0026089900000000, 0.0026236400000000 ] - [ 0.0009181000000000, 0.0018183700000000, -0.0045902400000000 ] - [ 0.0013230100000000, -0.0018300200000000, -0.0019287600000000 ] - [ 0.0022510900000000, -0.0009257300000000, -0.0002627000000000 ]- atom: 37 displacement: [ 0.0049999999870183, -0.0086602540453394, 0.0000000000000000 ] forces: - [ 0.0034433900000000, -0.0034782000000000, 0.0007925700000000 ] - [ 0.0028212700000000, -0.0036153900000000, 0.0003081300000000 ] - [ -0.0020366600000000, -0.0006657100000000, 0.0005389300000000 ] - [ -0.0016422100000000, -0.0001860000000000, 0.0002400900000000 ] - [ -0.0021020600000000, 0.0026614300000000, 0.0003781900000000 ] - [ -0.0012219800000000, 0.0024759900000000, -0.0006529000000000 ] - [ -0.0008366900000000, -0.0008652100000000, 0.0001731700000000 ] - [ -0.0009784000000000, -0.0014498300000000, 0.0001985300000000 ] - [ 0.0025497800000000, -0.0120356700000000, -0.0009236500000000 ] - [ 0.0010425300000000, 0.0010416700000000, 0.0003231800000000 ] - [ -0.0003403300000000, -0.0078720100000000, 0.0011165600000000 ] - [ 0.0008236300000000, -0.0008204900000000, 0.0005102600000000 ] - [ 0.0003968900000000, -0.0005106200000000, 0.0004505300000000 ] - [ 0.0002744000000000, -0.0002070300000000, 0.0020204900000000 ] - [ 0.0371506800000000, -0.0109078200000000, 0.0017067100000000 ] - [ 0.0001042000000000, -0.0001099800000000, 0.0014001000000000 ] - [ -0.0023957200000000, 0.0007897400000000, -0.0046272600000000 ] - [ -0.0001834100000000, 0.0001723800000000, -0.0035576700000000 ] - [ 0.0002368900000000, -0.0001832400000000, -0.0034650300000000 ] - [ 0.0005564800000000, 0.0002164900000000, -0.0035246600000000 ] - [ -0.0000195100000000, -0.0000810500000000, 0.0066072300000000 ] - [ 0.0021916400000000, -0.0012868300000000, 0.0057877700000000 ] - [ -0.0007349200000000, -0.0013605000000000, 0.0067615200000000 ] - [ -0.0001685100000000, -0.0001477300000000, 0.0069207300000000 ] - [ 0.0061893400000000, -0.0100025600000000, 0.0048783000000000 ] - [ 0.0020699800000000, -0.0010156000000000, -0.0004747800000000 ] - [ -0.0021232900000000, 0.0007652700000000, -0.0004392600000000 ] - [ -0.0018846100000000, 0.0001070900000000, -0.0005171600000000 ] - [ 0.0007798900000000, 0.0001785400000000, -0.0011925500000000 ] - [ -0.0001249600000000, 0.0017740100000000, -0.0004191100000000 ] - [ 0.0020319300000000, -0.0014372600000000, 0.0013652500000000 ] - [ -0.0011300200000000, -0.0013582000000000, -0.0005856200000000 ] - [ 0.0015148600000000, 0.0015188500000000, -0.0001763500000000 ] - [ -0.0000406400000000, 0.0011633700000000, 0.0004648100000000 ] - [ 0.0000802500000000, -0.0024333500000000, -0.0003259700000000 ] - [ -0.0017646300000000, -0.0041915300000000, 0.0003766200000000 ] - [ -0.0478428700000000, 0.0588876400000000, -0.0058698100000000 ] - [ 0.0007029000000000, 0.0006300300000000, -0.0019652100000000 ] - [ -0.0011855000000000, 0.0002779800000000, -0.0014372000000000 ] - [ -0.0014294800000000, 0.0001366500000000, -0.0012484800000000 ] - [ 0.0046001500000000, -0.0035718100000000, -0.0009577000000000 ] - [ -0.0004927300000000, 0.0010299700000000, -0.0012703700000000 ] - [ 0.0007616500000000, -0.0016403700000000, -0.0008764400000000 ] - [ -0.0006444100000000, -0.0010201700000000, -0.0015331700000000 ] - [ 0.0014748300000000, -0.0002897600000000, -0.0055139800000000 ] - [ 0.0002304700000000, 0.0004924400000000, 0.0017598000000000 ] - [ 0.0001095700000000, -0.0003353400000000, -0.0009191300000000 ] - [ -0.0008140400000000, -0.0012402900000000, -0.0026060000000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0022307500000000, -0.0000380400000000, 0.0044778500000000 ] - [ -0.0005789300000000, 0.0016982000000000, 0.0181156000000000 ] - [ -0.0008822300000000, -0.0005488300000000, 0.0014590400000000 ] - [ -0.0012993400000000, 0.0005931400000000, -0.0008841800000000 ] - [ 0.0001547400000000, 0.0006567700000000, -0.0002746700000000 ] - [ -0.0015599200000000, 0.0015517100000000, 0.0007240600000000 ] - [ 0.0000890700000000, -0.0012492300000000, -0.0001980700000000 ] - [ -0.0017637000000000, -0.0012878200000000, 0.0009411500000000 ] - [ -0.0008858500000000, 0.0020461400000000, 0.0059033000000000 ] - [ 0.0007306900000000, 0.0013951400000000, -0.0028698200000000 ] - [ 0.0009920300000000, -0.0017677800000000, 0.0058938200000000 ] - [ 0.0007223900000000, -0.0016119900000000, -0.0028641200000000 ] - [ -0.0005688400000000, 0.0002826300000000, 0.0021368500000000 ] - [ 0.0005122100000000, -0.0000787000000000, 0.0019284200000000 ] - [ 0.0028545000000000, -0.0010949100000000, 0.0038328100000000 ] - [ 0.0000293000000000, -0.0000346700000000, 0.0010230700000000 ] - [ -0.0005294500000000, 0.0002086500000000, -0.0013308000000000 ] - [ 0.0002414100000000, -0.0006363500000000, -0.0055632700000000 ] - [ -0.0002820700000000, 0.0000692300000000, -0.0031468300000000 ] - [ -0.0007719800000000, 0.0012963900000000, -0.0040739200000000 ] - [ 0.0006834800000000, -0.0006464000000000, 0.0077816200000000 ] - [ -0.0012632700000000, 0.0008084900000000, 0.0055518100000000 ] - [ 0.0000793500000000, 0.0004003700000000, 0.0062859500000000 ] - [ -0.0000193000000000, -0.0000735500000000, 0.0071397600000000 ] - [ 0.0041811400000000, -0.0056496400000000, 0.0006062600000000 ] - [ 0.0017233100000000, 0.0004427900000000, 0.0005175300000000 ] - [ -0.0020535700000000, 0.0008592400000000, 0.0000243900000000 ] - [ -0.0022612600000000, 0.0002532300000000, -0.0005515700000000 ] - [ -0.0001886900000000, 0.0019311300000000, -0.0006940600000000 ] - [ -0.0000989300000000, 0.0020949800000000, 0.0001930700000000 ] - [ 0.0011701600000000, -0.0018788400000000, -0.0005776300000000 ] - [ -0.0041970700000000, -0.0015762100000000, 0.0009240000000000 ] - [ 0.0021723300000000, 0.0019884500000000, 0.0000332600000000 ] - [ -0.0002805700000000, -0.0020907100000000, -0.0000880600000000 ] - [ 0.0003598900000000, -0.0025132900000000, 0.0002693900000000 ] - [ 0.0005525100000000, -0.0017320900000000, -0.0013431900000000 ] - [ 0.0018331700000000, 0.0052659100000000, -0.0541438300000000 ] - [ 0.0008584500000000, 0.0004426100000000, 0.0041108900000000 ] - [ -0.0015128100000000, 0.0000009400000000, -0.0015973500000000 ] - [ -0.0013467600000000, -0.0001258900000000, -0.0016054800000000 ] - [ -0.0005820400000000, 0.0016353200000000, -0.0034518400000000 ] - [ -0.0009708600000000, 0.0011055100000000, -0.0003243800000000 ] - [ -0.0010639800000000, -0.0012819300000000, -0.0034527600000000 ] - [ -0.0007351200000000, -0.0011625100000000, -0.0003225400000000 ] - [ -0.0005947100000000, 0.0048064900000000, 0.0024543000000000 ] - [ 0.0010815000000000, -0.0027650800000000, 0.0022881100000000 ] - [ -0.0016766200000000, -0.0033298600000000, 0.0022622700000000 ] - [ 0.0047154900000000, 0.0013408500000000, 0.0024797800000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0005806200000000, 0.0000262500000000, -0.0046235200000000 ] - [ 0.0032750600000000, -0.0016408500000000, -0.0166034000000000 ] - [ -0.0020750400000000, 0.0006133800000000, -0.0009836200000000 ] - [ -0.0016666700000000, -0.0005207500000000, 0.0013601200000000 ] - [ -0.0015912400000000, 0.0019527300000000, 0.0007347100000000 ] - [ 0.0001278900000000, 0.0010470100000000, -0.0002278900000000 ] - [ -0.0016367700000000, -0.0012860300000000, 0.0006576300000000 ] - [ 0.0002229100000000, -0.0012509900000000, -0.0004424100000000 ] - [ 0.0024105500000000, 0.0004947100000000, -0.0054345700000000 ] - [ 0.0008138700000000, 0.0011470600000000, 0.0033492300000000 ] - [ 0.0004078000000000, -0.0008281600000000, -0.0054021800000000 ] - [ 0.0007014100000000, -0.0009976900000000, 0.0033438800000000 ] - [ 0.0005755100000000, -0.0002832700000000, 0.0004354900000000 ] - [ -0.0005067100000000, 0.0000787500000000, 0.0006521200000000 ] - [ -0.0029925000000000, 0.0011449200000000, -0.0012890200000000 ] - [ -0.0000304800000000, 0.0000333900000000, 0.0015532500000000 ] - [ 0.0005068200000000, -0.0001971300000000, -0.0059015100000000 ] - [ -0.0002594900000000, 0.0006445400000000, -0.0016872800000000 ] - [ 0.0003085100000000, -0.0000876100000000, -0.0041214400000000 ] - [ 0.0007927800000000, -0.0013165800000000, -0.0031603900000000 ] - [ -0.0006965700000000, 0.0006597700000000, 0.0057585100000000 ] - [ 0.0012551500000000, -0.0008028700000000, 0.0079739900000000 ] - [ -0.0000760200000000, -0.0004116600000000, 0.0072704500000000 ] - [ 0.0000205000000000, 0.0000752300000000, 0.0063878400000000 ] - [ -0.0002015500000000, 0.0041356900000000, -0.0011573700000000 ] - [ 0.0022495500000000, -0.0019509900000000, -0.0010885000000000 ] - [ -0.0019212200000000, 0.0006690100000000, -0.0005925100000000 ] - [ -0.0017121600000000, 0.0012685000000000, -0.0000287000000000 ] - [ -0.0004752200000000, 0.0022804900000000, 0.0001341900000000 ] - [ -0.0005593400000000, 0.0021022600000000, -0.0007630700000000 ] - [ -0.0044887300000000, -0.0007959900000000, 0.0000141700000000 ] - [ 0.0008564100000000, -0.0011059100000000, -0.0014873200000000 ] - [ 0.0011252200000000, 0.0006785300000000, -0.0006029000000000 ] - [ 0.0035766200000000, 0.0047649600000000, -0.0005034700000000 ] - [ 0.0002964300000000, -0.0016793300000000, -0.0008348800000000 ] - [ 0.0001016900000000, -0.0024648800000000, 0.0007544900000000 ] - [ 0.0013907600000000, -0.0053413100000000, 0.0509214500000000 ] - [ 0.0017476700000000, -0.0002786600000000, -0.0069786800000000 ] - [ -0.0010734300000000, -0.0001730400000000, -0.0012571600000000 ] - [ -0.0012376700000000, -0.0000472700000000, -0.0012652800000000 ] - [ -0.0008893800000000, 0.0005330700000000, 0.0005873500000000 ] - [ -0.0004680200000000, 0.0010505000000000, -0.0025381800000000 ] - [ -0.0001144600000000, -0.0010334800000000, 0.0005864500000000 ] - [ -0.0004104200000000, -0.0011635600000000, -0.0025363800000000 ] - [ 0.0017480100000000, -0.0025341700000000, -0.0053476700000000 ] - [ 0.0000714100000000, 0.0050427200000000, -0.0051339300000000 ] - [ 0.0031534500000000, 0.0012147700000000, -0.0051599500000000 ] - [ -0.0032335000000000, -0.0034660600000000, -0.0053221300000000 ]