# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9309bf82-10bf-43fa-a3e0-db925ef2a039/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 LaCl3 / P6_3/m (176) / materials id 22896](https://mdr.nims.go.jp/datasets/2fedd736-795f-4c15-b6c7-feedb7750b56) ## 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/m" number: 176 Hall_symbol: "-P 6c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - [ 7.431931060000000, -0.000000010000000, 0.000000000000000 ] # a - [ -3.715965520000000, 6.436241100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.312697100000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.914184800000000, 0.302661840000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.302661840000000, 0.388477030000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.085815200000000, 0.697338160000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.697338160000000, 0.611522970000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.388477030000000, 0.085815200000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.611522970000000, 0.914184800000000, 0.750000000000000 ] mass: 35.453000 - symbol: La # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 138.905470 - symbol: La # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 138.905470 reciprocal_lattice: # without 2pi - [ 0.134554531346373, 0.077685094649869, 0.000000000000000 ] # a* - [ 0.000000000209058, 0.155370189717854, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.231873460345731 ] # c*unit_cell: lattice: - [ 7.431931060000000, -0.000000010000000, 0.000000000000000 ] # a - [ -3.715965520000000, 6.436241100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.312697100000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.914184800000000, 0.302661840000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.302661840000000, 0.388477030000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.085815200000000, 0.697338160000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.697338160000000, 0.611522970000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.388477030000000, 0.085815200000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.611522970000000, 0.914184800000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: La # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 8supercell: lattice: - [ 14.863862120000000, -0.000000020000000, 0.000000000000000 ] # a - [ -7.431931040000000, 12.872482200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.250788400000001 ] # c points: - symbol: Cl # 1 coordinates: [ 0.457092400000000, 0.151330920000000, 0.062500000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.957092400000000, 0.151330920000000, 0.062500000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.457092400000000, 0.651330920000000, 0.062500000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.957092400000000, 0.651330920000000, 0.062500000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.457092400000000, 0.151330920000000, 0.312500000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 6 coordinates: [ 0.957092400000000, 0.151330920000000, 0.312500000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 7 coordinates: [ 0.457092400000000, 0.651330920000000, 0.312500000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 8 coordinates: [ 0.957092400000000, 0.651330920000000, 0.312500000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 9 coordinates: [ 0.457092400000000, 0.151330920000000, 0.562500000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 10 coordinates: [ 0.957092400000000, 0.151330920000000, 0.562500000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 11 coordinates: [ 0.457092400000000, 0.651330920000000, 0.562500000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 12 coordinates: [ 0.957092400000000, 0.651330920000000, 0.562500000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 13 coordinates: [ 0.457092400000000, 0.151330920000000, 0.812500000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 14 coordinates: [ 0.957092400000000, 0.151330920000000, 0.812500000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 15 coordinates: [ 0.457092400000000, 0.651330920000000, 0.812500000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 16 coordinates: [ 0.957092400000000, 0.651330920000000, 0.812500000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 17 coordinates: [ 0.151330920000000, 0.194238515000000, 0.187500000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.651330920000000, 0.194238515000000, 0.187500000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 19 coordinates: [ 0.151330920000000, 0.694238515000000, 0.187500000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 20 coordinates: [ 0.651330920000000, 0.694238515000000, 0.187500000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 21 coordinates: [ 0.151330920000000, 0.194238515000000, 0.437500000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 22 coordinates: [ 0.651330920000000, 0.194238515000000, 0.437500000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 23 coordinates: [ 0.151330920000000, 0.694238515000000, 0.437500000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 24 coordinates: [ 0.651330920000000, 0.694238515000000, 0.437500000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 25 coordinates: [ 0.151330920000000, 0.194238515000000, 0.687500000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 26 coordinates: [ 0.651330920000000, 0.194238515000000, 0.687500000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 27 coordinates: [ 0.151330920000000, 0.694238515000000, 0.687500000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 28 coordinates: [ 0.651330920000000, 0.694238515000000, 0.687500000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 29 coordinates: [ 0.151330920000000, 0.194238515000000, 0.937500000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 30 coordinates: [ 0.651330920000000, 0.194238515000000, 0.937500000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 31 coordinates: [ 0.151330920000000, 0.694238515000000, 0.937500000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 32 coordinates: [ 0.651330920000000, 0.694238515000000, 0.937500000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 33 coordinates: [ 0.042907600000000, 0.348669080000000, 0.187500000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.542907600000000, 0.348669080000000, 0.187500000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.042907600000000, 0.848669080000000, 0.187500000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.542907600000000, 0.848669080000000, 0.187500000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.042907600000000, 0.348669080000000, 0.437500000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 38 coordinates: [ 0.542907600000000, 0.348669080000000, 0.437500000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 39 coordinates: [ 0.042907600000000, 0.848669080000000, 0.437500000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 40 coordinates: [ 0.542907600000000, 0.848669080000000, 0.437500000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 41 coordinates: [ 0.042907600000000, 0.348669080000000, 0.687500000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 42 coordinates: [ 0.542907600000000, 0.348669080000000, 0.687500000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 43 coordinates: [ 0.042907600000000, 0.848669080000000, 0.687500000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 44 coordinates: [ 0.542907600000000, 0.848669080000000, 0.687500000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 45 coordinates: [ 0.042907600000000, 0.348669080000000, 0.937500000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 46 coordinates: [ 0.542907600000000, 0.348669080000000, 0.937500000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 47 coordinates: [ 0.042907600000000, 0.848669080000000, 0.937500000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 48 coordinates: [ 0.542907600000000, 0.848669080000000, 0.937500000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 49 coordinates: [ 0.348669080000000, 0.305761485000000, 0.062500000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.848669080000000, 0.305761485000000, 0.062500000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.348669080000000, 0.805761485000000, 0.062500000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.848669080000000, 0.805761485000000, 0.062500000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.348669080000000, 0.305761485000000, 0.312500000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 54 coordinates: [ 0.848669080000000, 0.305761485000000, 0.312500000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 55 coordinates: [ 0.348669080000000, 0.805761485000000, 0.312500000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 56 coordinates: [ 0.848669080000000, 0.805761485000000, 0.312500000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 57 coordinates: [ 0.348669080000000, 0.305761485000000, 0.562500000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 58 coordinates: [ 0.848669080000000, 0.305761485000000, 0.562500000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 59 coordinates: [ 0.348669080000000, 0.805761485000000, 0.562500000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 60 coordinates: [ 0.848669080000000, 0.805761485000000, 0.562500000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 61 coordinates: [ 0.348669080000000, 0.305761485000000, 0.812500000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 62 coordinates: [ 0.848669080000000, 0.305761485000000, 0.812500000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 63 coordinates: [ 0.348669080000000, 0.805761485000000, 0.812500000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 64 coordinates: [ 0.848669080000000, 0.805761485000000, 0.812500000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 65 coordinates: [ 0.194238515000000, 0.042907600000000, 0.062500000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.694238515000000, 0.042907600000000, 0.062500000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 67 coordinates: [ 0.194238515000000, 0.542907600000000, 0.062500000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 68 coordinates: [ 0.694238515000000, 0.542907600000000, 0.062500000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 69 coordinates: [ 0.194238515000000, 0.042907600000000, 0.312500000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 70 coordinates: [ 0.694238515000000, 0.042907600000000, 0.312500000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 71 coordinates: [ 0.194238515000000, 0.542907600000000, 0.312500000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 72 coordinates: [ 0.694238515000000, 0.542907600000000, 0.312500000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 73 coordinates: [ 0.194238515000000, 0.042907600000000, 0.562500000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 74 coordinates: [ 0.694238515000000, 0.042907600000000, 0.562500000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 75 coordinates: [ 0.194238515000000, 0.542907600000000, 0.562500000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 76 coordinates: [ 0.694238515000000, 0.542907600000000, 0.562500000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 77 coordinates: [ 0.194238515000000, 0.042907600000000, 0.812500000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 78 coordinates: [ 0.694238515000000, 0.042907600000000, 0.812500000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 79 coordinates: [ 0.194238515000000, 0.542907600000000, 0.812500000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 80 coordinates: [ 0.694238515000000, 0.542907600000000, 0.812500000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 81 coordinates: [ 0.305761485000000, 0.457092400000000, 0.187500000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 82 coordinates: [ 0.805761485000000, 0.457092400000000, 0.187500000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 83 coordinates: [ 0.305761485000000, 0.957092400000000, 0.187500000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 84 coordinates: [ 0.805761485000000, 0.957092400000000, 0.187500000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 85 coordinates: [ 0.305761485000000, 0.457092400000000, 0.437500000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 86 coordinates: [ 0.805761485000000, 0.457092400000000, 0.437500000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 87 coordinates: [ 0.305761485000000, 0.957092400000000, 0.437500000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 88 coordinates: [ 0.805761485000000, 0.957092400000000, 0.437500000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 89 coordinates: [ 0.305761485000000, 0.457092400000000, 0.687500000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 90 coordinates: [ 0.805761485000000, 0.457092400000000, 0.687500000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 91 coordinates: [ 0.305761485000000, 0.957092400000000, 0.687500000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 92 coordinates: [ 0.805761485000000, 0.957092400000000, 0.687500000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 93 coordinates: [ 0.305761485000000, 0.457092400000000, 0.937500000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 94 coordinates: [ 0.805761485000000, 0.457092400000000, 0.937500000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 95 coordinates: [ 0.305761485000000, 0.957092400000000, 0.937500000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 96 coordinates: [ 0.805761485000000, 0.957092400000000, 0.937500000000000 ] mass: 35.453000 reduced_to: 81 - symbol: La # 97 coordinates: [ 0.166666665000000, 0.333333335000000, 0.062500000000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 98 coordinates: [ 0.666666665000000, 0.333333335000000, 0.062500000000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 99 coordinates: [ 0.166666665000000, 0.833333335000000, 0.062500000000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 100 coordinates: [ 0.666666665000000, 0.833333335000000, 0.062500000000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 101 coordinates: [ 0.166666665000000, 0.333333335000000, 0.312500000000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 102 coordinates: [ 0.666666665000000, 0.333333335000000, 0.312500000000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 103 coordinates: [ 0.166666665000000, 0.833333335000000, 0.312500000000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 104 coordinates: [ 0.666666665000000, 0.833333335000000, 0.312500000000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 105 coordinates: [ 0.166666665000000, 0.333333335000000, 0.562500000000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 106 coordinates: [ 0.666666665000000, 0.333333335000000, 0.562500000000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 107 coordinates: [ 0.166666665000000, 0.833333335000000, 0.562500000000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 108 coordinates: [ 0.666666665000000, 0.833333335000000, 0.562500000000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 109 coordinates: [ 0.166666665000000, 0.333333335000000, 0.812500000000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 110 coordinates: [ 0.666666665000000, 0.333333335000000, 0.812500000000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 111 coordinates: [ 0.166666665000000, 0.833333335000000, 0.812500000000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 112 coordinates: [ 0.666666665000000, 0.833333335000000, 0.812500000000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 113 coordinates: [ 0.333333335000000, 0.166666665000000, 0.187500000000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 114 coordinates: [ 0.833333335000000, 0.166666665000000, 0.187500000000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 115 coordinates: [ 0.333333335000000, 0.666666665000000, 0.187500000000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 116 coordinates: [ 0.833333335000000, 0.666666665000000, 0.187500000000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 117 coordinates: [ 0.333333335000000, 0.166666665000000, 0.437500000000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 118 coordinates: [ 0.833333335000000, 0.166666665000000, 0.437500000000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 119 coordinates: [ 0.333333335000000, 0.666666665000000, 0.437500000000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 120 coordinates: [ 0.833333335000000, 0.666666665000000, 0.437500000000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 121 coordinates: [ 0.333333335000000, 0.166666665000000, 0.687500000000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 122 coordinates: [ 0.833333335000000, 0.166666665000000, 0.687500000000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 123 coordinates: [ 0.333333335000000, 0.666666665000000, 0.687500000000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 124 coordinates: [ 0.833333335000000, 0.666666665000000, 0.687500000000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 125 coordinates: [ 0.333333335000000, 0.166666665000000, 0.937500000000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 126 coordinates: [ 0.833333335000000, 0.166666665000000, 0.937500000000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 127 coordinates: [ 0.333333335000000, 0.666666665000000, 0.937500000000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 128 coordinates: [ 0.833333335000000, 0.666666665000000, 0.937500000000000 ] mass: 138.905470 reduced_to: 113born_effective_charge:- # 1 (Cl) - [ -1.534011190000000, -0.496247990000000, 0.000000000000000 ] - [ -0.515239850000000, -0.946529800000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.517393700000000 ]- # 2 (Cl) - [ -1.531387230023832, 0.516754793656864, 0.000000000000000 ] - [ 0.497762934327705, -0.949153759976167, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.517393700000000 ]- # 3 (Cl) - [ -1.534011190000000, -0.496247990000000, 0.000000000000000 ] - [ -0.515239850000000, -0.946529800000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.517393700000000 ]- # 4 (Cl) - [ -1.531387230023832, 0.516754793656864, 0.000000000000000 ] - [ 0.497762934327705, -0.949153759976167, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.517393700000000 ]- # 5 (Cl) - [ -0.655413064970237, 0.007980986013924, 0.000000000000000 ] - [ -0.011010874017389, -1.825127925029763, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.517393700000000 ]- # 6 (Cl) - [ -0.655413064970237, 0.007980986013924, 0.000000000000000 ] - [ -0.011010874017389, -1.825127925029763, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.517393700000000 ]- # 7 (La) - [ 3.720811490000000, -0.028487780000000, 0.000000000000000 ] - [ 0.028487780000000, 3.720811490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.552181090000000 ]- # 8 (La) - [ 3.720811490000000, -0.028487780000000, 0.000000000000000 ] - [ 0.028487780000000, 3.720811490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.552181090000000 ]dielectric_constant: - [ 3.795339590000000, -0.000001900000000, 0.000000000000000 ] - [ 0.000001900000000, 3.795339590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.157604600000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000134555, 0.0000000000000000 ] forces: - [ -0.0442297000000000, -0.0059760100000000, 0.0000000000000000 ] - [ 0.0007528300000000, 0.0003230100000000, 0.0000000000000000 ] - [ -0.0002246000000000, -0.0000138200000000, 0.0000000000000000 ] - [ 0.0003154900000000, 0.0005325700000000, 0.0000000000000000 ] - [ -0.0010995400000000, -0.0002068500000000, -0.0005239300000000 ] - [ 0.0003643900000000, 0.0002489700000000, 0.0001022900000000 ] - [ -0.0001807300000000, 0.0000283500000000, -0.0000007200000000 ] - [ 0.0001769400000000, 0.0004132600000000, 0.0001012900000000 ] - [ -0.0002605400000000, 0.0000427800000000, 0.0000000000000000 ] - [ 0.0001195500000000, 0.0001933100000000, 0.0000000000000000 ] - [ -0.0001329700000000, 0.0000743800000000, 0.0000000000000000 ] - [ 0.0000576800000000, 0.0002424000000000, 0.0000000000000000 ] - [ -0.0010995400000000, -0.0002068500000000, 0.0005239300000000 ] - [ 0.0003643900000000, 0.0002489700000000, -0.0001022900000000 ] - [ -0.0001807300000000, 0.0000283500000000, 0.0000007200000000 ] - [ 0.0001769400000000, 0.0004132600000000, -0.0001012900000000 ] - [ 0.0011195700000000, -0.0003316400000000, -0.0001338100000000 ] - [ 0.0043662400000000, 0.0010290100000000, 0.0045163600000000 ] - [ 0.0000392100000000, 0.0002921100000000, -0.0000602400000000 ] - [ 0.0000042900000000, 0.0001749200000000, 0.0000806100000000 ] - [ 0.0002130600000000, 0.0000644700000000, -0.0001165300000000 ] - [ 0.0000374800000000, 0.0000535300000000, 0.0001728500000000 ] - [ 0.0000761800000000, 0.0001713500000000, -0.0000542700000000 ] - [ 0.0000685000000000, 0.0001143100000000, 0.0000445100000000 ] - [ 0.0002130600000000, 0.0000644700000000, 0.0001165300000000 ] - [ 0.0000374800000000, 0.0000535300000000, -0.0001728500000000 ] - [ 0.0000761800000000, 0.0001713500000000, 0.0000542700000000 ] - [ 0.0000685000000000, 0.0001143100000000, -0.0000445100000000 ] - [ 0.0011195700000000, -0.0003316400000000, 0.0001338100000000 ] - [ 0.0043662400000000, 0.0010290100000000, -0.0045163600000000 ] - [ 0.0000392100000000, 0.0002921100000000, 0.0000602400000000 ] - [ 0.0000042900000000, 0.0001749200000000, -0.0000806100000000 ] - [ 0.0006826800000000, 0.0000153000000000, -0.0000805800000000 ] - [ -0.0023937800000000, -0.0006671700000000, 0.0010623300000000 ] - [ 0.0003299400000000, 0.0002603500000000, -0.0001546400000000 ] - [ -0.0000849000000000, -0.0002945900000000, 0.0000465600000000 ] - [ 0.0002908000000000, -0.0000622300000000, -0.0000128700000000 ] - [ -0.0002860600000000, -0.0002730700000000, 0.0001229200000000 ] - [ 0.0001982100000000, 0.0000477100000000, -0.0000914700000000 ] - [ -0.0000510200000000, -0.0002151600000000, 0.0000338700000000 ] - [ 0.0002908000000000, -0.0000622300000000, 0.0000128700000000 ] - [ -0.0002860600000000, -0.0002730700000000, -0.0001229200000000 ] - [ 0.0001982100000000, 0.0000477100000000, 0.0000914700000000 ] - [ -0.0000510200000000, -0.0002151600000000, -0.0000338700000000 ] - [ 0.0006826800000000, 0.0000153000000000, 0.0000805800000000 ] - [ -0.0023937800000000, -0.0006671700000000, -0.0010623300000000 ] - [ 0.0003299400000000, 0.0002603500000000, 0.0001546400000000 ] - [ -0.0000849000000000, -0.0002945900000000, -0.0000465600000000 ] - [ 0.0061142000000000, -0.0040353300000000, 0.0000000000000000 ] - [ 0.0013143000000000, -0.0006151200000000, 0.0000000000000000 ] - [ -0.0003110500000000, -0.0000705700000000, 0.0000000000000000 ] - [ -0.0000207300000000, 0.0000848900000000, 0.0000000000000000 ] - [ 0.0002187800000000, -0.0010080200000000, -0.0011913900000000 ] - [ 0.0003278500000000, -0.0000903600000000, 0.0005393700000000 ] - [ -0.0002239700000000, -0.0000440800000000, -0.0000538200000000 ] - [ -0.0000469100000000, -0.0000439900000000, 0.0000787200000000 ] - [ -0.0000984600000000, -0.0001592700000000, 0.0000000000000000 ] - [ -0.0000639700000000, -0.0001065400000000, 0.0000000000000000 ] - [ -0.0001442800000000, -0.0000886700000000, 0.0000000000000000 ] - [ -0.0000582900000000, -0.0000901700000000, 0.0000000000000000 ] - [ 0.0002187800000000, -0.0010080200000000, 0.0011913900000000 ] - [ 0.0003278500000000, -0.0000903600000000, -0.0005393700000000 ] - [ -0.0002239700000000, -0.0000440800000000, 0.0000538200000000 ] - [ -0.0000469100000000, -0.0000439900000000, -0.0000787200000000 ] - [ 0.0060779800000000, 0.0040395700000000, 0.0000000000000000 ] - [ 0.0004519600000000, -0.0003681800000000, 0.0000000000000000 ] - [ 0.0002069600000000, -0.0002184800000000, 0.0000000000000000 ] - [ -0.0002666200000000, 0.0015271900000000, 0.0000000000000000 ] - [ 0.0002984900000000, 0.0009610500000000, -0.0011819800000000 ] - [ 0.0002841900000000, -0.0002497300000000, 0.0002545300000000 ] - [ 0.0001818900000000, -0.0000905700000000, -0.0000472500000000 ] - [ 0.0000852300000000, 0.0002279600000000, 0.0002028800000000 ] - [ 0.0001418300000000, 0.0000206000000000, 0.0000000000000000 ] - [ 0.0001488200000000, -0.0000807400000000, 0.0000000000000000 ] - [ 0.0001604800000000, -0.0000368900000000, 0.0000000000000000 ] - [ 0.0001222000000000, -0.0000018100000000, 0.0000000000000000 ] - [ 0.0002984900000000, 0.0009610500000000, 0.0011819800000000 ] - [ 0.0002841900000000, -0.0002497300000000, -0.0002545300000000 ] - [ 0.0001818900000000, -0.0000905700000000, 0.0000472500000000 ] - [ 0.0000852300000000, 0.0002279600000000, -0.0002028800000000 ] - [ 0.0000273000000000, -0.0002823500000000, -0.0002253700000000 ] - [ -0.0000268900000000, 0.0009922300000000, 0.0015766600000000 ] - [ -0.0004407300000000, 0.0017547700000000, -0.0010047300000000 ] - [ -0.0000480300000000, -0.0001457500000000, 0.0000735500000000 ] - [ -0.0000774300000000, -0.0000822100000000, -0.0001070800000000 ] - [ -0.0001413200000000, 0.0001396600000000, 0.0001801700000000 ] - [ -0.0002065200000000, 0.0000883500000000, -0.0001096000000000 ] - [ -0.0001009600000000, -0.0000164800000000, 0.0000642300000000 ] - [ -0.0000774300000000, -0.0000822100000000, 0.0001070800000000 ] - [ -0.0001413200000000, 0.0001396600000000, -0.0001801700000000 ] - [ -0.0002065200000000, 0.0000883500000000, 0.0001096000000000 ] - [ -0.0001009600000000, -0.0000164800000000, -0.0000642300000000 ] - [ 0.0000273000000000, -0.0002823500000000, 0.0002253700000000 ] - [ -0.0000268900000000, 0.0009922300000000, -0.0015766600000000 ] - [ -0.0004407300000000, 0.0017547700000000, 0.0010047300000000 ] - [ -0.0000480300000000, -0.0001457500000000, -0.0000735500000000 ] - [ -0.0023478200000000, 0.0004511700000000, 0.0000000000000000 ] - [ 0.0045831100000000, 0.0024774300000000, 0.0000000000000000 ] - [ 0.0004397900000000, -0.0019783200000000, 0.0000000000000000 ] - [ -0.0000074700000000, 0.0004770200000000, 0.0000000000000000 ] - [ -0.0009125200000000, 0.0002416400000000, 0.0005075400000000 ] - [ 0.0010271600000000, -0.0003409900000000, -0.0019707000000000 ] - [ -0.0000516800000000, -0.0008028400000000, 0.0003917600000000 ] - [ 0.0000416100000000, 0.0002586700000000, -0.0002010400000000 ] - [ -0.0002839400000000, 0.0000034300000000, 0.0000000000000000 ] - [ 0.0002596600000000, 0.0000723900000000, 0.0000000000000000 ] - [ -0.0000428800000000, -0.0002017200000000, 0.0000000000000000 ] - [ 0.0000711400000000, 0.0001060700000000, 0.0000000000000000 ] - [ -0.0009125200000000, 0.0002416400000000, -0.0005075400000000 ] - [ 0.0010271600000000, -0.0003409900000000, 0.0019707000000000 ] - [ -0.0000516800000000, -0.0008028400000000, -0.0003917600000000 ] - [ 0.0000416100000000, 0.0002586700000000, 0.0002010400000000 ] - [ 0.0117081100000000, -0.0002222000000000, -0.0054885000000000 ] - [ -0.0022482100000000, 0.0004793400000000, -0.0004217900000000 ] - [ 0.0002044700000000, 0.0003587500000000, -0.0000027900000000 ] - [ -0.0002731200000000, -0.0012956200000000, -0.0004018000000000 ] - [ 0.0004918700000000, 0.0001578500000000, 0.0006345800000000 ] - [ -0.0003611900000000, 0.0000646500000000, -0.0003899800000000 ] - [ 0.0001252500000000, 0.0001139000000000, 0.0000489800000000 ] - [ -0.0001565200000000, -0.0002998600000000, -0.0001981300000000 ] - [ 0.0004918700000000, 0.0001578500000000, -0.0006345800000000 ] - [ -0.0003611900000000, 0.0000646500000000, 0.0003899800000000 ] - [ 0.0001252500000000, 0.0001139000000000, -0.0000489800000000 ] - [ -0.0001565200000000, -0.0002998600000000, 0.0001981300000000 ] - [ 0.0117081100000000, -0.0002222000000000, 0.0054885000000000 ] - [ -0.0022482100000000, 0.0004793400000000, 0.0004217900000000 ] - [ 0.0002044700000000, 0.0003587500000000, 0.0000027900000000 ] - [ -0.0002731200000000, -0.0012956200000000, 0.0004018000000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000134555, 0.0000000000000000 ] forces: - [ 0.0446111600000000, 0.0059663500000000, 0.0000000000000000 ] - [ -0.0008661200000000, -0.0000406200000000, 0.0000000000000000 ] - [ 0.0001036700000000, 0.0002965200000000, 0.0000000000000000 ] - [ -0.0004291900000000, -0.0002472100000000, 0.0000000000000000 ] - [ 0.0009848000000000, 0.0004896200000000, 0.0005218500000000 ] - [ -0.0004799200000000, 0.0000327900000000, -0.0001012600000000 ] - [ 0.0000611600000000, 0.0002556400000000, 0.0000018500000000 ] - [ -0.0002884700000000, -0.0001305500000000, -0.0001026200000000 ] - [ 0.0001454000000000, 0.0002398200000000, 0.0000000000000000 ] - [ -0.0002348900000000, 0.0000898200000000, 0.0000000000000000 ] - [ 0.0000167300000000, 0.0002065400000000, 0.0000000000000000 ] - [ -0.0001723200000000, 0.0000403600000000, 0.0000000000000000 ] - [ 0.0009848000000000, 0.0004896200000000, -0.0005218500000000 ] - [ -0.0004799200000000, 0.0000327900000000, 0.0001012600000000 ] - [ 0.0000611600000000, 0.0002556400000000, -0.0000018500000000 ] - [ -0.0002884700000000, -0.0001305500000000, 0.0001026200000000 ] - [ -0.0009215100000000, 0.0005722300000000, 0.0001325600000000 ] - [ -0.0041093200000000, -0.0007599800000000, -0.0044334500000000 ] - [ 0.0001477800000000, -0.0000498400000000, 0.0000604400000000 ] - [ 0.0001877500000000, 0.0000738400000000, -0.0000803200000000 ] - [ -0.0000260100000000, 0.0001784300000000, 0.0001168000000000 ] - [ 0.0001476300000000, 0.0001879300000000, -0.0001726800000000 ] - [ 0.0001102200000000, 0.0000696900000000, 0.0000518200000000 ] - [ 0.0001206000000000, 0.0001296500000000, -0.0000417100000000 ] - [ -0.0000260100000000, 0.0001784300000000, -0.0001168000000000 ] - [ 0.0001476300000000, 0.0001879300000000, 0.0001726800000000 ] - [ 0.0001102200000000, 0.0000696900000000, -0.0000518200000000 ] - [ 0.0001206000000000, 0.0001296500000000, 0.0000417100000000 ] - [ -0.0009215100000000, 0.0005722300000000, -0.0001325600000000 ] - [ -0.0041093200000000, -0.0007599800000000, 0.0044334500000000 ] - [ 0.0001477800000000, -0.0000498400000000, -0.0000604400000000 ] - [ 0.0001877500000000, 0.0000738400000000, 0.0000803200000000 ] - [ -0.0005683200000000, -0.0002970100000000, 0.0000809900000000 ] - [ 0.0024949900000000, 0.0003472000000000, -0.0010917500000000 ] - [ -0.0002166600000000, -0.0005441700000000, 0.0001523900000000 ] - [ 0.0001957700000000, 0.0000151400000000, -0.0000464300000000 ] - [ -0.0001771300000000, -0.0002216900000000, 0.0000142600000000 ] - [ 0.0003990000000000, -0.0000118800000000, -0.0001210400000000 ] - [ -0.0000828900000000, -0.0003344200000000, 0.0000894700000000 ] - [ 0.0001653000000000, -0.0000673900000000, -0.0000339800000000 ] - [ -0.0001771300000000, -0.0002216900000000, -0.0000142600000000 ] - [ 0.0003990000000000, -0.0000118800000000, 0.0001210400000000 ] - [ -0.0000828900000000, -0.0003344200000000, -0.0000894700000000 ] - [ 0.0001653000000000, -0.0000673900000000, 0.0000339800000000 ] - [ -0.0005683200000000, -0.0002970100000000, -0.0000809900000000 ] - [ 0.0024949900000000, 0.0003472000000000, 0.0010917500000000 ] - [ -0.0002166600000000, -0.0005441700000000, -0.0001523900000000 ] - [ 0.0001957700000000, 0.0000151400000000, 0.0000464300000000 ] - [ -0.0063940900000000, 0.0038636900000000, 0.0000000000000000 ] - [ -0.0015004900000000, 0.0003762100000000, 0.0000000000000000 ] - [ 0.0001217600000000, -0.0001698600000000, 0.0000000000000000 ] - [ -0.0001649700000000, -0.0003230100000000, 0.0000000000000000 ] - [ -0.0004083300000000, 0.0007714000000000, 0.0011957400000000 ] - [ -0.0005146900000000, -0.0001494300000000, -0.0005374900000000 ] - [ 0.0000316700000000, -0.0001976400000000, 0.0000539700000000 ] - [ -0.0001414800000000, -0.0001959700000000, -0.0000809000000000 ] - [ -0.0000911100000000, -0.0000810000000000, 0.0000000000000000 ] - [ -0.0001251100000000, -0.0001354000000000, 0.0000000000000000 ] - [ -0.0000455200000000, -0.0001542300000000, 0.0000000000000000 ] - [ -0.0001312300000000, -0.0001551500000000, 0.0000000000000000 ] - [ -0.0004083300000000, 0.0007714000000000, -0.0011957400000000 ] - [ -0.0005146900000000, -0.0001494300000000, 0.0005374900000000 ] - [ 0.0000316700000000, -0.0001976400000000, -0.0000539700000000 ] - [ -0.0001414800000000, -0.0001959700000000, 0.0000809000000000 ] - [ -0.0059146300000000, -0.0041596300000000, 0.0000000000000000 ] - [ -0.0001494900000000, 0.0003206400000000, 0.0000000000000000 ] - [ 0.0000948300000000, 0.0001763600000000, 0.0000000000000000 ] - [ 0.0005705600000000, -0.0015601100000000, 0.0000000000000000 ] - [ 0.0000052400000000, -0.0010102000000000, 0.0011843500000000 ] - [ 0.0000218100000000, 0.0002023700000000, -0.0002534100000000 ] - [ 0.0001179200000000, 0.0000494200000000, 0.0000468500000000 ] - [ 0.0002193700000000, -0.0002741100000000, -0.0002059300000000 ] - [ 0.0001645400000000, -0.0000633100000000, 0.0000000000000000 ] - [ 0.0001556500000000, 0.0000352700000000, 0.0000000000000000 ] - [ 0.0001429300000000, -0.0000062400000000, 0.0000000000000000 ] - [ 0.0001836800000000, -0.0000427300000000, 0.0000000000000000 ] - [ 0.0000052400000000, -0.0010102000000000, -0.0011843500000000 ] - [ 0.0000218100000000, 0.0002023700000000, 0.0002534100000000 ] - [ 0.0001179200000000, 0.0000494200000000, -0.0000468500000000 ] - [ 0.0002193700000000, -0.0002741100000000, 0.0002059300000000 ] - [ -0.0003323200000000, 0.0003242000000000, 0.0002236500000000 ] - [ -0.0002723900000000, -0.0009474700000000, -0.0015660300000000 ] - [ 0.0001542300000000, -0.0016968300000000, 0.0009922300000000 ] - [ -0.0002538100000000, 0.0001857700000000, -0.0000719100000000 ] - [ -0.0002272300000000, 0.0001262400000000, 0.0001100800000000 ] - [ -0.0001624900000000, -0.0000949300000000, -0.0001768200000000 ] - [ -0.0000957400000000, -0.0000440000000000, 0.0001073100000000 ] - [ -0.0002017500000000, 0.0000607300000000, -0.0000668000000000 ] - [ -0.0002272300000000, 0.0001262400000000, -0.0001100800000000 ] - [ -0.0001624900000000, -0.0000949300000000, 0.0001768200000000 ] - [ -0.0000957400000000, -0.0000440000000000, -0.0001073100000000 ] - [ -0.0002017500000000, 0.0000607300000000, 0.0000668000000000 ] - [ -0.0003323200000000, 0.0003242000000000, -0.0002236500000000 ] - [ -0.0002723900000000, -0.0009474700000000, 0.0015660300000000 ] - [ 0.0001542300000000, -0.0016968300000000, -0.0009922300000000 ] - [ -0.0002538100000000, 0.0001857700000000, 0.0000719100000000 ] - [ 0.0023468400000000, -0.0004504600000000, 0.0000000000000000 ] - [ -0.0043843600000000, -0.0022315300000000, 0.0000000000000000 ] - [ -0.0004521400000000, 0.0019664800000000, 0.0000000000000000 ] - [ 0.0000105600000000, -0.0004745000000000, 0.0000000000000000 ] - [ 0.0009158800000000, -0.0002397200000000, -0.0005066500000000 ] - [ -0.0010101800000000, 0.0003350100000000, 0.0019693400000000 ] - [ 0.0000490300000000, 0.0007975600000000, -0.0003832700000000 ] - [ -0.0000390000000000, -0.0002558100000000, 0.0001992800000000 ] - [ 0.0002881700000000, -0.0000046200000000, 0.0000000000000000 ] - [ -0.0002618200000000, -0.0000745900000000, 0.0000000000000000 ] - [ 0.0000428900000000, 0.0001975000000000, 0.0000000000000000 ] - [ -0.0000683100000000, -0.0001065900000000, 0.0000000000000000 ] - [ 0.0009158800000000, -0.0002397200000000, 0.0005066500000000 ] - [ -0.0010101800000000, 0.0003350100000000, -0.0019693400000000 ] - [ 0.0000490300000000, 0.0007975600000000, 0.0003832700000000 ] - [ -0.0000390000000000, -0.0002558100000000, -0.0001992800000000 ] - [ -0.0120130800000000, 0.0002529900000000, 0.0058889800000000 ] - [ 0.0022386800000000, -0.0004749600000000, 0.0004186300000000 ] - [ -0.0002015000000000, -0.0003600000000000, 0.0000010600000000 ] - [ 0.0002730800000000, 0.0012902900000000, 0.0003991500000000 ] - [ -0.0004933000000000, -0.0001558200000000, -0.0006333200000000 ] - [ 0.0003611500000000, -0.0000641800000000, 0.0003884400000000 ] - [ -0.0001269600000000, -0.0001168500000000, -0.0000471000000000 ] - [ 0.0001546500000000, 0.0002993100000000, 0.0001985100000000 ] - [ -0.0004933000000000, -0.0001558200000000, 0.0006333200000000 ] - [ 0.0003611500000000, -0.0000641800000000, -0.0003884400000000 ] - [ -0.0001269600000000, -0.0001168500000000, 0.0000471000000000 ] - [ 0.0001546500000000, 0.0002993100000000, -0.0001985100000000 ] - [ -0.0120130800000000, 0.0002529900000000, -0.0058889800000000 ] - [ 0.0022386800000000, -0.0004749600000000, -0.0004186300000000 ] - [ -0.0002015000000000, -0.0003600000000000, -0.0000010600000000 ] - [ 0.0002730800000000, 0.0012902900000000, -0.0003991500000000 ]- atom: 1 displacement: [ -0.0049999999882389, 0.0086602540446346, 0.0000000000000000 ] forces: - [ 0.0170519500000000, -0.0296834400000000, 0.0000000000000000 ] - [ -0.0002838500000000, -0.0000345300000000, 0.0000000000000000 ] - [ -0.0000910800000000, 0.0002298200000000, 0.0000000000000000 ] - [ 0.0001104900000000, 0.0002658000000000, 0.0000000000000000 ] - [ 0.0001772000000000, 0.0000037400000000, 0.0001344500000000 ] - [ -0.0001594900000000, 0.0000891900000000, -0.0000165200000000 ] - [ -0.0000728900000000, 0.0001900100000000, -0.0000129800000000 ] - [ 0.0000781300000000, 0.0002409300000000, -0.0000010800000000 ] - [ -0.0000263700000000, 0.0001151200000000, 0.0000000000000000 ] - [ -0.0000847600000000, 0.0001228100000000, 0.0000000000000000 ] - [ -0.0000628700000000, 0.0001520800000000, 0.0000000000000000 ] - [ -0.0000146100000000, 0.0001481300000000, 0.0000000000000000 ] - [ 0.0001772000000000, 0.0000037400000000, -0.0001344500000000 ] - [ -0.0001594900000000, 0.0000891900000000, 0.0000165200000000 ] - [ -0.0000728900000000, 0.0001900100000000, 0.0000129800000000 ] - [ 0.0000781300000000, 0.0002409300000000, 0.0000010800000000 ] - [ -0.0001013300000000, 0.0001318000000000, 0.0000814400000000 ] - [ -0.0013944700000000, -0.0010962400000000, -0.0014286900000000 ] - [ 0.0000387400000000, 0.0002776500000000, -0.0000426600000000 ] - [ 0.0000394400000000, 0.0001874500000000, -0.0000105400000000 ] - [ 0.0000697400000000, 0.0000999000000000, 0.0000471800000000 ] - [ 0.0001375600000000, 0.0000639100000000, 0.0000109800000000 ] - [ 0.0000530200000000, 0.0001650300000000, -0.0000877800000000 ] - [ 0.0000673400000000, 0.0001431600000000, -0.0000032200000000 ] - [ 0.0000697400000000, 0.0000999000000000, -0.0000471800000000 ] - [ 0.0001375600000000, 0.0000639100000000, -0.0000109800000000 ] - [ 0.0000530200000000, 0.0001650300000000, 0.0000877800000000 ] - [ 0.0000673400000000, 0.0001431600000000, 0.0000032200000000 ] - [ -0.0001013300000000, 0.0001318000000000, -0.0000814400000000 ] - [ -0.0013944700000000, -0.0010962400000000, 0.0014286900000000 ] - [ 0.0000387400000000, 0.0002776500000000, 0.0000426600000000 ] - [ 0.0000394400000000, 0.0001874500000000, 0.0000105400000000 ] - [ -0.0001339000000000, -0.0001924500000000, 0.0001228700000000 ] - [ 0.0008275900000000, 0.0034509600000000, 0.0045812700000000 ] - [ 0.0002536200000000, -0.0000300700000000, -0.0000392900000000 ] - [ -0.0000213200000000, -0.0000741400000000, -0.0000340800000000 ] - [ -0.0000075400000000, -0.0001433700000000, 0.0000147900000000 ] - [ 0.0000962400000000, -0.0001516800000000, 0.0000246200000000 ] - [ 0.0001337200000000, -0.0001572400000000, -0.0000620400000000 ] - [ 0.0000326100000000, -0.0001231700000000, -0.0000189100000000 ] - [ -0.0000075400000000, -0.0001433700000000, -0.0000147900000000 ] - [ 0.0000962400000000, -0.0001516800000000, -0.0000246200000000 ] - [ 0.0001337200000000, -0.0001572400000000, 0.0000620400000000 ] - [ 0.0000326100000000, -0.0001231700000000, 0.0000189100000000 ] - [ -0.0001339000000000, -0.0001924500000000, -0.0001228700000000 ] - [ 0.0008275900000000, 0.0034509600000000, -0.0045812700000000 ] - [ 0.0002536200000000, -0.0000300700000000, 0.0000392900000000 ] - [ -0.0000213200000000, -0.0000741400000000, 0.0000340800000000 ] - [ -0.0068514100000000, 0.0029922300000000, 0.0000000000000000 ] - [ 0.0001773100000000, -0.0004217900000000, 0.0000000000000000 ] - [ -0.0002368800000000, 0.0001617700000000, 0.0000000000000000 ] - [ -0.0000999000000000, -0.0000456100000000, 0.0000000000000000 ] - [ -0.0001627400000000, 0.0000255300000000, 0.0002582600000000 ] - [ -0.0001559000000000, -0.0002102600000000, -0.0001787300000000 ] - [ -0.0001846400000000, -0.0000038800000000, -0.0000644800000000 ] - [ -0.0000996500000000, -0.0000716700000000, -0.0000096900000000 ] - [ -0.0000969300000000, -0.0001150100000000, 0.0000000000000000 ] - [ -0.0000789400000000, -0.0001269800000000, 0.0000000000000000 ] - [ -0.0000985000000000, -0.0001066200000000, 0.0000000000000000 ] - [ -0.0000960300000000, -0.0000895300000000, 0.0000000000000000 ] - [ -0.0001627400000000, 0.0000255300000000, -0.0002582600000000 ] - [ -0.0001559000000000, -0.0002102600000000, 0.0001787300000000 ] - [ -0.0001846400000000, -0.0000038800000000, 0.0000644800000000 ] - [ -0.0000996500000000, -0.0000716700000000, 0.0000096900000000 ] - [ 0.0008417700000000, -0.0007605000000000, 0.0000000000000000 ] - [ -0.0000197600000000, -0.0000199700000000, 0.0000000000000000 ] - [ 0.0000860200000000, 0.0002493200000000, 0.0000000000000000 ] - [ 0.0002735400000000, 0.0002021500000000, 0.0000000000000000 ] - [ 0.0000578300000000, -0.0006939000000000, 0.0005072900000000 ] - [ 0.0000950000000000, -0.0000054700000000, -0.0000649700000000 ] - [ 0.0001106200000000, 0.0000899500000000, 0.0000106400000000 ] - [ 0.0002599100000000, 0.0001678600000000, 0.0001498700000000 ] - [ 0.0001489900000000, -0.0000792600000000, 0.0000000000000000 ] - [ 0.0001421600000000, -0.0000336000000000, 0.0000000000000000 ] - [ 0.0001265900000000, 0.0000227700000000, 0.0000000000000000 ] - [ 0.0001512500000000, -0.0000072500000000, 0.0000000000000000 ] - [ 0.0000578300000000, -0.0006939000000000, -0.0005072900000000 ] - [ 0.0000950000000000, -0.0000054700000000, 0.0000649700000000 ] - [ 0.0001106200000000, 0.0000899500000000, -0.0000106400000000 ] - [ 0.0002599100000000, 0.0001678600000000, -0.0001498700000000 ] - [ -0.0002592400000000, 0.0002415700000000, 0.0001767400000000 ] - [ -0.0000638700000000, 0.0001259200000000, 0.0003106600000000 ] - [ 0.0016392700000000, 0.0023301600000000, -0.0027388300000000 ] - [ -0.0001865000000000, 0.0000647800000000, -0.0000354600000000 ] - [ -0.0001694400000000, 0.0000902700000000, 0.0000399200000000 ] - [ -0.0001208600000000, 0.0000364800000000, 0.0000170900000000 ] - [ -0.0001246200000000, -0.0000733000000000, -0.0000559500000000 ] - [ -0.0001592500000000, 0.0000258600000000, -0.0000191900000000 ] - [ -0.0001694400000000, 0.0000902700000000, -0.0000399200000000 ] - [ -0.0001208600000000, 0.0000364800000000, -0.0000170900000000 ] - [ -0.0001246200000000, -0.0000733000000000, 0.0000559500000000 ] - [ -0.0001592500000000, 0.0000258600000000, 0.0000191900000000 ] - [ -0.0002592400000000, 0.0002415700000000, -0.0001767400000000 ] - [ -0.0000638700000000, 0.0001259200000000, -0.0003106600000000 ] - [ 0.0016392700000000, 0.0023301600000000, 0.0027388300000000 ] - [ -0.0001865000000000, 0.0000647800000000, 0.0000354600000000 ] - [ 0.0014020500000000, -0.0000661800000000, 0.0000000000000000 ] - [ 0.0039161300000000, 0.0107373400000000, 0.0000000000000000 ] - [ -0.0007289300000000, -0.0008932100000000, 0.0000000000000000 ] - [ 0.0001976100000000, -0.0002967700000000, 0.0000000000000000 ] - [ 0.0002953600000000, -0.0000678300000000, -0.0002572600000000 ] - [ -0.0008950000000000, 0.0006819500000000, -0.0001636800000000 ] - [ -0.0004250900000000, -0.0001929900000000, 0.0007389600000000 ] - [ 0.0001039100000000, -0.0001241900000000, 0.0000794800000000 ] - [ 0.0000764100000000, -0.0000380700000000, 0.0000000000000000 ] - [ -0.0000717800000000, 0.0000223600000000, 0.0000000000000000 ] - [ -0.0000500200000000, 0.0000467400000000, 0.0000000000000000 ] - [ 0.0000347900000000, -0.0000291100000000, 0.0000000000000000 ] - [ 0.0002953600000000, -0.0000678300000000, 0.0002572600000000 ] - [ -0.0008950000000000, 0.0006819500000000, 0.0001636800000000 ] - [ -0.0004250900000000, -0.0001929900000000, -0.0007389600000000 ] - [ 0.0001039100000000, -0.0001241900000000, -0.0000794800000000 ] - [ -0.0082316600000000, 0.0040632400000000, 0.0068371400000000 ] - [ 0.0007412900000000, 0.0001160100000000, -0.0000064500000000 ] - [ 0.0002467300000000, -0.0005374600000000, 0.0001109900000000 ] - [ -0.0002085300000000, -0.0003867000000000, -0.0000208800000000 ] - [ -0.0001406200000000, 0.0001421100000000, -0.0001577100000000 ] - [ 0.0000621600000000, 0.0000303200000000, 0.0000956800000000 ] - [ 0.0000745400000000, -0.0001421700000000, 0.0000600000000000 ] - [ -0.0000852500000000, -0.0001080800000000, -0.0000566900000000 ] - [ -0.0001406200000000, 0.0001421100000000, 0.0001577100000000 ] - [ 0.0000621600000000, 0.0000303200000000, -0.0000956800000000 ] - [ 0.0000745400000000, -0.0001421700000000, -0.0000600000000000 ] - [ -0.0000852500000000, -0.0001080800000000, 0.0000566900000000 ] - [ -0.0082316600000000, 0.0040632400000000, -0.0068371400000000 ] - [ 0.0007412900000000, 0.0001160100000000, 0.0000064500000000 ] - [ 0.0002467300000000, -0.0005374600000000, -0.0001109900000000 ] - [ -0.0002085300000000, -0.0003867000000000, 0.0000208800000000 ]- atom: 1 displacement: [ 0.0049999999882389, -0.0086602540446346, 0.0000000000000000 ] forces: - [ -0.0170428900000000, 0.0298833800000000, 0.0000000000000000 ] - [ 0.0001974200000000, 0.0002950300000000, 0.0000000000000000 ] - [ 0.0000019000000000, 0.0000346700000000, 0.0000000000000000 ] - [ -0.0002033800000000, -0.0000040900000000, 0.0000000000000000 ] - [ -0.0002701200000000, 0.0002623300000000, -0.0001360700000000 ] - [ 0.0000699200000000, 0.0001775300000000, 0.0000182400000000 ] - [ -0.0000121600000000, 0.0000695200000000, 0.0000133800000000 ] - [ -0.0001695400000000, 0.0000198500000000, 0.0000010500000000 ] - [ -0.0000637700000000, 0.0001511800000000, 0.0000000000000000 ] - [ -0.0000059500000000, 0.0001438600000000, 0.0000000000000000 ] - [ -0.0000283900000000, 0.0001148400000000, 0.0000000000000000 ] - [ -0.0000780200000000, 0.0001205800000000, 0.0000000000000000 ] - [ -0.0002701200000000, 0.0002623300000000, 0.0001360700000000 ] - [ 0.0000699200000000, 0.0001775300000000, -0.0000182400000000 ] - [ -0.0000121600000000, 0.0000695200000000, -0.0000133800000000 ] - [ -0.0001695400000000, 0.0000198500000000, -0.0000010500000000 ] - [ 0.0002903400000000, 0.0000786700000000, -0.0000821700000000 ] - [ 0.0015736200000000, 0.0013212400000000, 0.0014327200000000 ] - [ 0.0001442200000000, -0.0000645800000000, 0.0000422000000000 ] - [ 0.0001402400000000, 0.0000175100000000, 0.0000108700000000 ] - [ 0.0001114000000000, 0.0001105100000000, -0.0000479500000000 ] - [ 0.0000421200000000, 0.0001481400000000, -0.0000109000000000 ] - [ 0.0001308800000000, 0.0000475800000000, 0.0000893800000000 ] - [ 0.0001118300000000, 0.0000649600000000, 0.0000018900000000 ] - [ 0.0001114000000000, 0.0001105100000000, 0.0000479500000000 ] - [ 0.0000421200000000, 0.0001481400000000, 0.0000109000000000 ] - [ 0.0001308800000000, 0.0000475800000000, -0.0000893800000000 ] - [ 0.0001118300000000, 0.0000649600000000, -0.0000018900000000 ] - [ 0.0002903400000000, 0.0000786700000000, 0.0000821700000000 ] - [ 0.0015736200000000, 0.0013212400000000, -0.0014327200000000 ] - [ 0.0001442200000000, -0.0000645800000000, -0.0000422000000000 ] - [ 0.0001402400000000, 0.0000175100000000, -0.0000108700000000 ] - [ 0.0002279800000000, -0.0000719500000000, -0.0001227800000000 ] - [ -0.0007261100000000, -0.0036661700000000, -0.0045168400000000 ] - [ -0.0001609100000000, -0.0002324500000000, 0.0000397700000000 ] - [ 0.0001130200000000, -0.0001894100000000, 0.0000343400000000 ] - [ 0.0000994800000000, -0.0001171500000000, -0.0000159100000000 ] - [ -0.0000058400000000, -0.0001076300000000, -0.0000253300000000 ] - [ -0.0000430600000000, -0.0001029700000000, 0.0000632400000000 ] - [ 0.0000596700000000, -0.0001405400000000, 0.0000190900000000 ] - [ 0.0000994800000000, -0.0001171500000000, 0.0000159100000000 ] - [ -0.0000058400000000, -0.0001076300000000, 0.0000253300000000 ] - [ -0.0000430600000000, -0.0001029700000000, -0.0000632400000000 ] - [ 0.0000596700000000, -0.0001405400000000, -0.0000190900000000 ] - [ 0.0002279800000000, -0.0000719500000000, 0.0001227800000000 ] - [ -0.0007261100000000, -0.0036661700000000, 0.0045168400000000 ] - [ -0.0001609100000000, -0.0002324500000000, -0.0000397700000000 ] - [ 0.0001130200000000, -0.0001894100000000, -0.0000343400000000 ] - [ 0.0065309400000000, -0.0031359700000000, 0.0000000000000000 ] - [ -0.0003571800000000, 0.0002112200000000, 0.0000000000000000 ] - [ 0.0000581700000000, -0.0003726800000000, 0.0000000000000000 ] - [ -0.0000846800000000, -0.0001749900000000, 0.0000000000000000 ] - [ -0.0000156500000000, -0.0002422500000000, -0.0002647000000000 ] - [ -0.0000245900000000, 0.0000014000000000, 0.0001817500000000 ] - [ 0.0000051000000000, -0.0002110000000000, 0.0000642700000000 ] - [ -0.0000834800000000, -0.0001459300000000, 0.0000098200000000 ] - [ -0.0000827200000000, -0.0000966100000000, 0.0000000000000000 ] - [ -0.0001033800000000, -0.0000858800000000, 0.0000000000000000 ] - [ -0.0000815500000000, -0.0001029900000000, 0.0000000000000000 ] - [ -0.0000845200000000, -0.0001182100000000, 0.0000000000000000 ] - [ -0.0000156500000000, -0.0002422500000000, 0.0002647000000000 ] - [ -0.0000245900000000, 0.0000014000000000, -0.0001817500000000 ] - [ 0.0000051000000000, -0.0002110000000000, -0.0000642700000000 ] - [ -0.0000834800000000, -0.0001459300000000, -0.0000098200000000 ] - [ -0.0005439900000000, 0.0007289700000000, 0.0000000000000000 ] - [ 0.0002971700000000, -0.0000315500000000, 0.0000000000000000 ] - [ 0.0001884500000000, -0.0003019900000000, 0.0000000000000000 ] - [ -0.0000066200000000, -0.0002601100000000, 0.0000000000000000 ] - [ 0.0002148900000000, 0.0006441600000000, -0.0005071200000000 ] - [ 0.0001818800000000, -0.0000462400000000, 0.0000657400000000 ] - [ 0.0001651700000000, -0.0001432100000000, -0.0000095500000000 ] - [ 0.0000102300000000, -0.0002217400000000, -0.0001496100000000 ] - [ 0.0001262100000000, 0.0000284700000000, 0.0000000000000000 ] - [ 0.0001295200000000, -0.0000190600000000, 0.0000000000000000 ] - [ 0.0001447200000000, -0.0000763800000000, 0.0000000000000000 ] - [ 0.0001256200000000, -0.0000450700000000, 0.0000000000000000 ] - [ 0.0002148900000000, 0.0006441600000000, 0.0005071200000000 ] - [ 0.0001818800000000, -0.0000462400000000, -0.0000657400000000 ] - [ 0.0001651700000000, -0.0001432100000000, 0.0000095500000000 ] - [ 0.0000102300000000, -0.0002217400000000, 0.0001496100000000 ] - [ -0.0000152500000000, -0.0001881100000000, -0.0001753100000000 ] - [ -0.0002157300000000, -0.0000745400000000, -0.0003151200000000 ] - [ -0.0019363200000000, -0.0023012800000000, 0.0027748200000000 ] - [ -0.0000888100000000, -0.0000109600000000, 0.0000347100000000 ] - [ -0.0001081000000000, -0.0000380400000000, -0.0000416300000000 ] - [ -0.0001531000000000, 0.0000150000000000, -0.0000199200000000 ] - [ -0.0001512200000000, 0.0001269600000000, 0.0000575400000000 ] - [ -0.0001151600000000, 0.0000264800000000, 0.0000203400000000 ] - [ -0.0001081000000000, -0.0000380400000000, 0.0000416300000000 ] - [ -0.0001531000000000, 0.0000150000000000, 0.0000199200000000 ] - [ -0.0001512200000000, 0.0001269600000000, -0.0000575400000000 ] - [ -0.0001151600000000, 0.0000264800000000, -0.0000203400000000 ] - [ -0.0000152500000000, -0.0001881100000000, 0.0001753100000000 ] - [ -0.0002157300000000, -0.0000745400000000, 0.0003151200000000 ] - [ -0.0019363200000000, -0.0023012800000000, -0.0027748200000000 ] - [ -0.0000888100000000, -0.0000109600000000, -0.0000347100000000 ] - [ -0.0014032500000000, 0.0000665400000000, 0.0000000000000000 ] - [ -0.0037769400000000, -0.0106912600000000, 0.0000000000000000 ] - [ 0.0007490900000000, 0.0008982500000000, 0.0000000000000000 ] - [ -0.0002045300000000, 0.0002922500000000, 0.0000000000000000 ] - [ -0.0002964100000000, 0.0000702200000000, 0.0002606800000000 ] - [ 0.0008995000000000, -0.0006812000000000, 0.0001717100000000 ] - [ 0.0004279600000000, 0.0001973400000000, -0.0007435900000000 ] - [ -0.0001066200000000, 0.0001145700000000, -0.0000806700000000 ] - [ -0.0000736500000000, 0.0000344700000000, 0.0000000000000000 ] - [ 0.0000701400000000, -0.0000279700000000, 0.0000000000000000 ] - [ 0.0000518400000000, -0.0000473700000000, 0.0000000000000000 ] - [ -0.0000299400000000, 0.0000284200000000, 0.0000000000000000 ] - [ -0.0002964100000000, 0.0000702200000000, -0.0002606800000000 ] - [ 0.0008995000000000, -0.0006812000000000, -0.0001717100000000 ] - [ 0.0004279600000000, 0.0001973400000000, 0.0007435900000000 ] - [ -0.0001066200000000, 0.0001145700000000, 0.0000806700000000 ] - [ 0.0081724800000000, -0.0041343000000000, -0.0067135400000000 ] - [ -0.0007445400000000, -0.0001138400000000, -0.0000012300000000 ] - [ -0.0002416400000000, 0.0005429500000000, -0.0001146200000000 ] - [ 0.0002029800000000, 0.0003803800000000, 0.0000229300000000 ] - [ 0.0001395200000000, -0.0001417400000000, 0.0001616600000000 ] - [ -0.0000645400000000, -0.0000255000000000, -0.0000958700000000 ] - [ -0.0000755200000000, 0.0001450000000000, -0.0000620300000000 ] - [ 0.0000820500000000, 0.0001104800000000, 0.0000519400000000 ] - [ 0.0001395200000000, -0.0001417400000000, -0.0001616600000000 ] - [ -0.0000645400000000, -0.0000255000000000, 0.0000958700000000 ] - [ -0.0000755200000000, 0.0001450000000000, 0.0000620300000000 ] - [ 0.0000820500000000, 0.0001104800000000, -0.0000519400000000 ] - [ 0.0081724800000000, -0.0041343000000000, 0.0067135400000000 ] - [ -0.0007445400000000, -0.0001138400000000, 0.0000012300000000 ] - [ -0.0002416400000000, 0.0005429500000000, 0.0001146200000000 ] - [ 0.0002029800000000, 0.0003803800000000, -0.0000229300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0003316500000000, 0.0000480100000000, -0.0394097400000000 ] - [ -0.0000433400000000, 0.0001290500000000, -0.0004606700000000 ] - [ -0.0000391100000000, 0.0001298000000000, -0.0002040900000000 ] - [ -0.0000480800000000, 0.0001308300000000, -0.0002929100000000 ] - [ 0.0004817700000000, 0.0002814900000000, 0.0011462000000000 ] - [ -0.0001527200000000, 0.0001036300000000, 0.0001001600000000 ] - [ -0.0000400200000000, 0.0001455100000000, 0.0000060200000000 ] - [ -0.0001445500000000, 0.0000711600000000, 0.0000013500000000 ] - [ -0.0000449100000000, 0.0001356000000000, 0.0005218100000000 ] - [ -0.0000451900000000, 0.0001322100000000, 0.0002375600000000 ] - [ -0.0000477500000000, 0.0001377200000000, 0.0001886900000000 ] - [ -0.0000491600000000, 0.0001395600000000, 0.0002777500000000 ] - [ -0.0005659900000000, -0.0000081000000000, 0.0011417100000000 ] - [ 0.0000606700000000, 0.0001677400000000, 0.0000973700000000 ] - [ -0.0000362900000000, 0.0001095100000000, 0.0000086900000000 ] - [ 0.0000519000000000, 0.0001899700000000, 0.0000006900000000 ] - [ -0.0018060600000000, 0.0008436300000000, -0.0005421500000000 ] - [ 0.0038678800000000, 0.0011295600000000, 0.0018284500000000 ] - [ 0.0001405000000000, -0.0001242000000000, -0.0002657100000000 ] - [ 0.0000469800000000, 0.0001590300000000, -0.0001382900000000 ] - [ -0.0001095600000000, 0.0002014100000000, 0.0003474500000000 ] - [ 0.0002566500000000, 0.0000804700000000, 0.0004091300000000 ] - [ 0.0001607000000000, 0.0000238600000000, 0.0002783300000000 ] - [ 0.0000468600000000, 0.0001512200000000, 0.0001359600000000 ] - [ 0.0002870400000000, 0.0000061500000000, 0.0003480300000000 ] - [ -0.0000769100000000, 0.0001310900000000, 0.0004081600000000 ] - [ 0.0000241500000000, 0.0001936300000000, 0.0002725500000000 ] - [ 0.0001295700000000, 0.0000545000000000, 0.0001408000000000 ] - [ 0.0019619200000000, -0.0006192400000000, -0.0005359900000000 ] - [ -0.0036420400000000, -0.0009055300000000, 0.0018204500000000 ] - [ 0.0000411200000000, 0.0003409500000000, -0.0002638400000000 ] - [ 0.0001221900000000, 0.0000306000000000, -0.0001363000000000 ] - [ -0.0000362800000000, -0.0000350700000000, -0.0002253900000000 ] - [ 0.0011270300000000, 0.0057885300000000, 0.0039807900000000 ] - [ -0.0001042300000000, -0.0002691700000000, -0.0003095500000000 ] - [ 0.0000919200000000, -0.0001468800000000, -0.0001327200000000 ] - [ 0.0000321500000000, -0.0001183300000000, 0.0002288500000000 ] - [ 0.0001687600000000, -0.0000271200000000, 0.0005043100000000 ] - [ -0.0000429800000000, -0.0002604700000000, 0.0003487400000000 ] - [ 0.0000849100000000, -0.0001407400000000, 0.0001314800000000 ] - [ 0.0000624000000000, -0.0001439000000000, 0.0002281600000000 ] - [ -0.0000760600000000, -0.0002273300000000, 0.0005083100000000 ] - [ 0.0001327800000000, 0.0000043800000000, 0.0003447500000000 ] - [ 0.0000106200000000, -0.0001268500000000, 0.0001304000000000 ] - [ 0.0001321200000000, -0.0002348000000000, -0.0002205100000000 ] - [ -0.0010291300000000, -0.0059565200000000, 0.0039544800000000 ] - [ 0.0002018900000000, 0.0000073300000000, -0.0003137500000000 ] - [ 0.0000016200000000, -0.0001244800000000, -0.0001289300000000 ] - [ -0.0000729600000000, -0.0001086800000000, -0.0028511900000000 ] - [ -0.0000951500000000, -0.0001058200000000, -0.0004580800000000 ] - [ -0.0000851900000000, -0.0001022800000000, -0.0003867200000000 ] - [ -0.0000946200000000, -0.0001182100000000, -0.0002431300000000 ] - [ -0.0007648600000000, 0.0008722200000000, 0.0014337700000000 ] - [ 0.0002646100000000, -0.0001343500000000, 0.0002517200000000 ] - [ 0.0000971500000000, -0.0002980100000000, 0.0000676100000000 ] - [ -0.0001290200000000, -0.0000816800000000, 0.0000096700000000 ] - [ -0.0000898400000000, -0.0001080100000000, 0.0005000900000000 ] - [ -0.0000902400000000, -0.0001071700000000, 0.0002726600000000 ] - [ -0.0000873500000000, -0.0001021000000000, 0.0002238600000000 ] - [ -0.0000872100000000, -0.0000995200000000, 0.0002277600000000 ] - [ 0.0005827200000000, -0.0010793400000000, 0.0014235700000000 ] - [ -0.0004456100000000, -0.0000773300000000, 0.0002495000000000 ] - [ -0.0002730200000000, 0.0000777100000000, 0.0000691800000000 ] - [ -0.0000549000000000, -0.0001449700000000, 0.0000082600000000 ] - [ 0.0001462200000000, -0.0000250300000000, -0.0028499400000000 ] - [ 0.0001370100000000, -0.0000224700000000, -0.0003893000000000 ] - [ 0.0001430800000000, -0.0000234200000000, -0.0002397900000000 ] - [ 0.0001257700000000, -0.0000330700000000, -0.0004603000000000 ] - [ -0.0001187000000000, -0.0012579300000000, 0.0014304300000000 ] - [ 0.0002036600000000, -0.0001219500000000, 0.0000695200000000 ] - [ 0.0001472800000000, 0.0000582600000000, 0.0000089500000000 ] - [ 0.0003146800000000, 0.0004924300000000, 0.0002527900000000 ] - [ 0.0001358500000000, -0.0000258200000000, 0.0005014600000000 ] - [ 0.0001356100000000, -0.0000242600000000, 0.0002262700000000 ] - [ 0.0001334200000000, -0.0000246100000000, 0.0002271000000000 ] - [ 0.0001415100000000, -0.0000245400000000, 0.0002697700000000 ] - [ 0.0003894600000000, 0.0011982000000000, 0.0014218600000000 ] - [ 0.0000744600000000, 0.0000754500000000, 0.0000699900000000 ] - [ 0.0001374400000000, -0.0001082700000000, 0.0000082400000000 ] - [ -0.0000521800000000, -0.0005441800000000, 0.0002512400000000 ] - [ -0.0001854000000000, 0.0001228200000000, -0.0002665900000000 ] - [ -0.0000650900000000, 0.0001294700000000, -0.0005444800000000 ] - [ -0.0015731000000000, -0.0043391500000000, 0.0018318400000000 ] - [ -0.0001558000000000, -0.0000614300000000, -0.0001402500000000 ] - [ -0.0002319000000000, 0.0001404400000000, 0.0002744900000000 ] - [ -0.0000915000000000, 0.0001330200000000, 0.0003409900000000 ] - [ -0.0001280600000000, -0.0001805800000000, 0.0004132200000000 ] - [ -0.0001388000000000, -0.0000247700000000, 0.0001409200000000 ] - [ -0.0000486000000000, -0.0000877100000000, 0.0002791700000000 ] - [ -0.0001837100000000, -0.0000833300000000, 0.0003490400000000 ] - [ -0.0001526900000000, 0.0002298600000000, 0.0004074100000000 ] - [ -0.0001356400000000, 0.0000761700000000, 0.0001348200000000 ] - [ -0.0000892700000000, -0.0000646000000000, -0.0002649800000000 ] - [ -0.0002240600000000, -0.0000837500000000, -0.0005287900000000 ] - [ 0.0012814000000000, 0.0043432000000000, 0.0018144000000000 ] - [ -0.0001269400000000, 0.0001163500000000, -0.0001347300000000 ] - [ 0.0000023100000000, -0.0000096600000000, 0.0015782100000000 ] - [ 0.0000005500000000, 0.0000118900000000, 0.0061679400000000 ] - [ 0.0000017500000000, 0.0000036100000000, 0.0023664300000000 ] - [ -0.0000046000000000, -0.0000113700000000, 0.0005866200000000 ] - [ 0.0008487400000000, -0.0005138300000000, -0.0003477500000000 ] - [ -0.0013641800000000, -0.0007509900000000, -0.0016742800000000 ] - [ 0.0001858300000000, 0.0011668300000000, -0.0007731400000000 ] - [ -0.0000031500000000, 0.0000339000000000, -0.0000459800000000 ] - [ 0.0000025900000000, -0.0000041900000000, -0.0009147200000000 ] - [ -0.0000019200000000, -0.0000052600000000, -0.0011905600000000 ] - [ 0.0000001200000000, 0.0000032800000000, -0.0010144700000000 ] - [ 0.0000047600000000, -0.0000000200000000, -0.0004978300000000 ] - [ -0.0008337600000000, 0.0005073900000000, -0.0003503400000000 ] - [ 0.0013499200000000, 0.0007550100000000, -0.0016931200000000 ] - [ -0.0001954100000000, -0.0011564000000000, -0.0007742400000000 ] - [ 0.0000000000000000, -0.0000560700000000, -0.0000474800000000 ] - [ -0.0054114100000000, 0.0017866500000000, 0.0103562100000000 ] - [ -0.0007636400000000, 0.0003061600000000, 0.0007077600000000 ] - [ -0.0001229700000000, 0.0000372300000000, 0.0004674600000000 ] - [ 0.0000205700000000, -0.0002389000000000, 0.0006111200000000 ] - [ 0.0001422800000000, 0.0000349300000000, -0.0020445600000000 ] - [ -0.0001261000000000, 0.0001342000000000, -0.0006184300000000 ] - [ -0.0000656200000000, -0.0000111800000000, -0.0004639600000000 ] - [ 0.0000307900000000, -0.0001304500000000, -0.0006219700000000 ] - [ -0.0001480600000000, -0.0000299800000000, -0.0020378700000000 ] - [ 0.0001273600000000, -0.0001280000000000, -0.0006288900000000 ] - [ 0.0000688700000000, 0.0000142300000000, -0.0004686000000000 ] - [ -0.0000354900000000, 0.0001388400000000, -0.0006151100000000 ] - [ 0.0050002800000000, -0.0017506700000000, 0.0099887900000000 ] - [ 0.0007804200000000, -0.0003023800000000, 0.0007147100000000 ] - [ 0.0001425500000000, -0.0000350900000000, 0.0004707700000000 ] - [ -0.0000306400000000, 0.0002335600000000, 0.0006069300000000 ]- atom: 97 displacement: [ 0.0100000000000000, -0.0000000000134555, 0.0000000000000000 ] forces: - [ -0.0024018700000000, 0.0004030800000000, 0.0000000000000000 ] - [ 0.0043278300000000, 0.0070154900000000, 0.0000000000000000 ] - [ 0.0003998500000000, -0.0004684600000000, 0.0000000000000000 ] - [ -0.0000649900000000, 0.0003689300000000, 0.0000000000000000 ] - [ -0.0009679100000000, -0.0000489000000000, -0.0008495700000000 ] - [ 0.0009681900000000, -0.0003130400000000, 0.0013537700000000 ] - [ -0.0000943600000000, -0.0003862700000000, -0.0001885000000000 ] - [ -0.0000138800000000, 0.0002830200000000, 0.0000045200000000 ] - [ -0.0003376600000000, 0.0000653900000000, 0.0000000000000000 ] - [ 0.0002084300000000, 0.0002045000000000, 0.0000000000000000 ] - [ -0.0000972900000000, 0.0000567500000000, 0.0000000000000000 ] - [ 0.0000161200000000, 0.0002171900000000, 0.0000000000000000 ] - [ -0.0009679100000000, -0.0000489000000000, 0.0008495700000000 ] - [ 0.0009681900000000, -0.0003130400000000, -0.0013537700000000 ] - [ -0.0000943600000000, -0.0003862700000000, 0.0001885000000000 ] - [ -0.0000138800000000, 0.0002830200000000, -0.0000045200000000 ] - [ 0.0052845800000000, -0.0035276000000000, 0.0010974500000000 ] - [ -0.0015962900000000, 0.0005837500000000, 0.0001905100000000 ] - [ -0.0001473700000000, 0.0008027400000000, 0.0001263000000000 ] - [ 0.0001567500000000, -0.0003280800000000, 0.0000316300000000 ] - [ 0.0005270700000000, -0.0000770200000000, -0.0000970100000000 ] - [ -0.0003815300000000, 0.0002306500000000, 0.0000986200000000 ] - [ 0.0000225900000000, 0.0002151700000000, -0.0000443700000000 ] - [ 0.0001671200000000, -0.0000327500000000, 0.0000362700000000 ] - [ 0.0005270700000000, -0.0000770200000000, 0.0000970100000000 ] - [ -0.0003815300000000, 0.0002306500000000, -0.0000986200000000 ] - [ 0.0000225900000000, 0.0002151700000000, 0.0000443700000000 ] - [ 0.0001671200000000, -0.0000327500000000, -0.0000362700000000 ] - [ 0.0052845800000000, -0.0035276000000000, -0.0010974500000000 ] - [ -0.0015962900000000, 0.0005837500000000, -0.0001905100000000 ] - [ -0.0001473700000000, 0.0008027400000000, -0.0001263000000000 ] - [ 0.0001567500000000, -0.0003280800000000, -0.0000316300000000 ] - [ 0.0117703600000000, -0.0027589000000000, -0.0050167000000000 ] - [ -0.0022037000000000, -0.0005651800000000, -0.0007760700000000 ] - [ 0.0002494600000000, 0.0002651200000000, -0.0001286000000000 ] - [ -0.0002185900000000, -0.0005314700000000, 0.0000235300000000 ] - [ 0.0005443300000000, -0.0000152500000000, 0.0001434700000000 ] - [ -0.0003128500000000, -0.0002657000000000, -0.0001314100000000 ] - [ 0.0001755000000000, 0.0000215200000000, -0.0000656400000000 ] - [ -0.0001026000000000, -0.0003230900000000, 0.0000353400000000 ] - [ 0.0005443300000000, -0.0000152500000000, -0.0001434700000000 ] - [ -0.0003128500000000, -0.0002657000000000, 0.0001314100000000 ] - [ 0.0001755000000000, 0.0000215200000000, 0.0000656400000000 ] - [ -0.0001026000000000, -0.0003230900000000, -0.0000353400000000 ] - [ 0.0117703600000000, -0.0027589000000000, 0.0050167000000000 ] - [ -0.0022037000000000, -0.0005651800000000, 0.0007760700000000 ] - [ 0.0002494600000000, 0.0002651200000000, 0.0001286000000000 ] - [ -0.0002185900000000, -0.0005314700000000, -0.0000235300000000 ] - [ 0.0159102600000000, 0.0038372200000000, 0.0000000000000000 ] - [ -0.0027177200000000, 0.0000851900000000, 0.0000000000000000 ] - [ -0.0002281200000000, 0.0007159400000000, 0.0000000000000000 ] - [ 0.0001644300000000, -0.0004396600000000, 0.0000000000000000 ] - [ 0.0002698900000000, -0.0001565600000000, -0.0013302000000000 ] - [ -0.0011981000000000, 0.0000785600000000, 0.0011040800000000 ] - [ -0.0002553300000000, 0.0000789500000000, -0.0000238000000000 ] - [ 0.0001024100000000, -0.0002854100000000, 0.0000374500000000 ] - [ 0.0000902200000000, -0.0002315700000000, 0.0000000000000000 ] - [ -0.0002732300000000, 0.0000114600000000, 0.0000000000000000 ] - [ -0.0002259400000000, -0.0000293500000000, 0.0000000000000000 ] - [ 0.0000262500000000, -0.0001860800000000, 0.0000000000000000 ] - [ 0.0002698900000000, -0.0001565600000000, 0.0013302000000000 ] - [ -0.0011981000000000, 0.0000785600000000, -0.0011040800000000 ] - [ -0.0002553300000000, 0.0000789500000000, 0.0000238000000000 ] - [ 0.0001024100000000, -0.0002854100000000, -0.0000374500000000 ] - [ -0.0002633300000000, 0.0024499600000000, 0.0000000000000000 ] - [ -0.0006203300000000, -0.0013910300000000, 0.0000000000000000 ] - [ 0.0074982500000000, -0.0039528500000000, 0.0000000000000000 ] - [ -0.0002218700000000, -0.0003068500000000, 0.0000000000000000 ] - [ 0.0001859500000000, 0.0007234500000000, -0.0009147700000000 ] - [ -0.0000629900000000, -0.0006718400000000, 0.0008691100000000 ] - [ 0.0011867800000000, 0.0003006400000000, -0.0000265000000000 ] - [ -0.0000204000000000, -0.0001732800000000, -0.0000393300000000 ] - [ 0.0002090800000000, 0.0001154300000000, 0.0000000000000000 ] - [ 0.0000734600000000, -0.0001528500000000, 0.0000000000000000 ] - [ 0.0001954100000000, 0.0000206300000000, 0.0000000000000000 ] - [ 0.0001047300000000, -0.0000684200000000, 0.0000000000000000 ] - [ 0.0001859500000000, 0.0007234500000000, 0.0009147700000000 ] - [ -0.0000629900000000, -0.0006718400000000, -0.0008691100000000 ] - [ 0.0011867800000000, 0.0003006400000000, 0.0000265000000000 ] - [ -0.0000204000000000, -0.0001732800000000, 0.0000393300000000 ] - [ 0.0075291400000000, 0.0027362700000000, 0.0042070400000000 ] - [ -0.0007390900000000, 0.0001191400000000, 0.0000956400000000 ] - [ -0.0003740700000000, 0.0012951300000000, -0.0002195900000000 ] - [ -0.0004155300000000, -0.0015887100000000, 0.0006448900000000 ] - [ 0.0000474700000000, 0.0000405300000000, -0.0000442200000000 ] - [ -0.0003038700000000, 0.0000741100000000, 0.0000229700000000 ] - [ -0.0001986800000000, 0.0002633100000000, -0.0001314000000000 ] - [ -0.0001500100000000, -0.0002431300000000, 0.0001778600000000 ] - [ 0.0000474700000000, 0.0000405300000000, 0.0000442200000000 ] - [ -0.0003038700000000, 0.0000741100000000, -0.0000229700000000 ] - [ -0.0001986800000000, 0.0002633100000000, 0.0001314000000000 ] - [ -0.0001500100000000, -0.0002431300000000, -0.0001778600000000 ] - [ 0.0075291400000000, 0.0027362700000000, -0.0042070400000000 ] - [ -0.0007390900000000, 0.0001191400000000, -0.0000956400000000 ] - [ -0.0003740700000000, 0.0012951300000000, 0.0002195900000000 ] - [ -0.0004155300000000, -0.0015887100000000, -0.0006448900000000 ] - [ -0.0706250700000000, 0.0001061300000000, 0.0000000000000000 ] - [ 0.0055828200000000, 0.0000698700000000, 0.0000000000000000 ] - [ 0.0007745400000000, -0.0028433900000000, 0.0000000000000000 ] - [ 0.0006559900000000, 0.0027764200000000, 0.0000000000000000 ] - [ -0.0085769600000000, -0.0000012400000000, -0.0000180600000000 ] - [ 0.0024751700000000, -0.0000764800000000, 0.0003984600000000 ] - [ 0.0001449300000000, -0.0012589000000000, 0.0001934900000000 ] - [ 0.0002937500000000, 0.0013388500000000, -0.0005829900000000 ] - [ -0.0008174800000000, -0.0000060500000000, 0.0000000000000000 ] - [ 0.0006789200000000, -0.0000203800000000, 0.0000000000000000 ] - [ 0.0000111500000000, -0.0003718200000000, 0.0000000000000000 ] - [ 0.0000496200000000, 0.0003889200000000, 0.0000000000000000 ] - [ -0.0085769600000000, -0.0000012400000000, 0.0000180600000000 ] - [ 0.0024751700000000, -0.0000764800000000, -0.0003984600000000 ] - [ 0.0001449300000000, -0.0012589000000000, -0.0001934900000000 ] - [ 0.0002937500000000, 0.0013388500000000, 0.0005829900000000 ] - [ 0.0041154500000000, -0.0055696300000000, 0.0076217700000000 ] - [ 0.0062378100000000, 0.0043114500000000, -0.0051476200000000 ] - [ -0.0033591400000000, 0.0012060800000000, -0.0024464500000000 ] - [ 0.0000920100000000, 0.0000022300000000, 0.0000056000000000 ] - [ 0.0001448100000000, -0.0001400600000000, 0.0012041600000000 ] - [ 0.0001585400000000, 0.0001425300000000, -0.0012405600000000 ] - [ -0.0000988400000000, 0.0000027000000000, 0.0000429500000000 ] - [ -0.0000991900000000, 0.0000027000000000, -0.0000047200000000 ] - [ 0.0001448100000000, -0.0001400600000000, -0.0012041600000000 ] - [ 0.0001585400000000, 0.0001425300000000, 0.0012405600000000 ] - [ -0.0000988400000000, 0.0000027000000000, -0.0000429500000000 ] - [ -0.0000991900000000, 0.0000027000000000, 0.0000047200000000 ] - [ 0.0041154500000000, -0.0055696300000000, -0.0076217700000000 ] - [ 0.0062378100000000, 0.0043114500000000, 0.0051476200000000 ] - [ -0.0033591400000000, 0.0012060800000000, 0.0024464500000000 ] - [ 0.0000920100000000, 0.0000022300000000, -0.0000056000000000 ]- atom: 97 displacement: [ -0.0100000000000000, 0.0000000000134555, 0.0000000000000000 ] forces: - [ 0.0023057200000000, -0.0001359800000000, 0.0000000000000000 ] - [ -0.0046324700000000, -0.0070585700000000, 0.0000000000000000 ] - [ -0.0004833700000000, 0.0007208200000000, 0.0000000000000000 ] - [ -0.0000378400000000, -0.0000998400000000, 0.0000000000000000 ] - [ 0.0008748500000000, 0.0003141000000000, 0.0008426400000000 ] - [ -0.0010616500000000, 0.0005725700000000, -0.0013586900000000 ] - [ 0.0000077400000000, 0.0006516300000000, 0.0001926600000000 ] - [ -0.0000840000000000, -0.0000164200000000, -0.0000032600000000 ] - [ 0.0002438300000000, 0.0002035100000000, 0.0000000000000000 ] - [ -0.0003011200000000, 0.0000581600000000, 0.0000000000000000 ] - [ 0.0000029300000000, 0.0002121700000000, 0.0000000000000000 ] - [ -0.0001110100000000, 0.0000498100000000, 0.0000000000000000 ] - [ 0.0008748500000000, 0.0003141000000000, -0.0008426400000000 ] - [ -0.0010616500000000, 0.0005725700000000, 0.0013586900000000 ] - [ 0.0000077400000000, 0.0006516300000000, -0.0001926600000000 ] - [ -0.0000840000000000, -0.0000164200000000, 0.0000032600000000 ] - [ -0.0050623600000000, 0.0037052100000000, -0.0010467200000000 ] - [ 0.0017773100000000, -0.0003715700000000, -0.0001968200000000 ] - [ 0.0003260100000000, -0.0005780200000000, -0.0001238600000000 ] - [ 0.0000262200000000, 0.0005388300000000, -0.0000322900000000 ] - [ -0.0003452000000000, 0.0002877800000000, 0.0000992600000000 ] - [ 0.0005611000000000, -0.0000160700000000, -0.0000992600000000 ] - [ 0.0001595100000000, -0.0000018200000000, 0.0000465500000000 ] - [ 0.0000144200000000, 0.0002453100000000, -0.0000394200000000 ] - [ -0.0003452000000000, 0.0002877800000000, -0.0000992600000000 ] - [ 0.0005611000000000, -0.0000160700000000, 0.0000992600000000 ] - [ 0.0001595100000000, -0.0000018200000000, -0.0000465500000000 ] - [ 0.0000144200000000, 0.0002453100000000, 0.0000394200000000 ] - [ -0.0050623600000000, 0.0037052100000000, 0.0010467200000000 ] - [ 0.0017773100000000, -0.0003715700000000, 0.0001968200000000 ] - [ 0.0003260100000000, -0.0005780200000000, 0.0001238600000000 ] - [ 0.0000262200000000, 0.0005388300000000, 0.0000322900000000 ] - [ -0.0119594200000000, 0.0025071800000000, 0.0054046200000000 ] - [ 0.0022816300000000, 0.0003071400000000, 0.0007671100000000 ] - [ -0.0001620800000000, -0.0005219500000000, 0.0001267800000000 ] - [ 0.0003142200000000, 0.0002701500000000, -0.0000247800000000 ] - [ -0.0004517500000000, -0.0002523400000000, -0.0001409600000000 ] - [ 0.0004038400000000, 0.0000055000000000, 0.0001304700000000 ] - [ -0.0000836700000000, -0.0002825900000000, 0.0000660900000000 ] - [ 0.0001963000000000, 0.0000603400000000, -0.0000355100000000 ] - [ -0.0004517500000000, -0.0002523400000000, 0.0001409600000000 ] - [ 0.0004038400000000, 0.0000055000000000, -0.0001304700000000 ] - [ -0.0000836700000000, -0.0002825900000000, -0.0000660900000000 ] - [ 0.0001963000000000, 0.0000603400000000, 0.0000355100000000 ] - [ -0.0119594200000000, 0.0025071800000000, -0.0054046200000000 ] - [ 0.0022816300000000, 0.0003071400000000, -0.0007671100000000 ] - [ -0.0001620800000000, -0.0005219500000000, -0.0001267800000000 ] - [ 0.0003142200000000, 0.0002701500000000, 0.0000247800000000 ] - [ -0.0150688400000000, -0.0041498400000000, 0.0000000000000000 ] - [ 0.0025458300000000, -0.0002955000000000, 0.0000000000000000 ] - [ 0.0000498000000000, -0.0009164100000000, 0.0000000000000000 ] - [ -0.0003416500000000, 0.0002257200000000, 0.0000000000000000 ] - [ -0.0004434800000000, -0.0000591700000000, 0.0013260000000000 ] - [ 0.0010093000000000, -0.0002962200000000, -0.0011037500000000 ] - [ 0.0000732400000000, -0.0002932300000000, 0.0000277600000000 ] - [ -0.0002825700000000, 0.0000724000000000, -0.0000397100000000 ] - [ -0.0002701200000000, 0.0000192400000000, 0.0000000000000000 ] - [ 0.0000915300000000, -0.0002228800000000, 0.0000000000000000 ] - [ 0.0000443000000000, -0.0001820500000000, 0.0000000000000000 ] - [ -0.0002062400000000, -0.0000225000000000, 0.0000000000000000 ] - [ -0.0004434800000000, -0.0000591700000000, -0.0013260000000000 ] - [ 0.0010093000000000, -0.0002962200000000, 0.0011037500000000 ] - [ 0.0000732400000000, -0.0002932300000000, -0.0000277600000000 ] - [ -0.0002825700000000, 0.0000724000000000, 0.0000397100000000 ] - [ 0.0005349000000000, -0.0024814600000000, 0.0000000000000000 ] - [ 0.0008862100000000, 0.0013433900000000, 0.0000000000000000 ] - [ -0.0072342900000000, 0.0040644100000000, 0.0000000000000000 ] - [ 0.0004859100000000, 0.0002457500000000, 0.0000000000000000 ] - [ 0.0000915100000000, -0.0007794200000000, 0.0009120400000000 ] - [ 0.0003404900000000, 0.0006203500000000, -0.0008732500000000 ] - [ -0.0009074000000000, -0.0003556900000000, 0.0000261400000000 ] - [ 0.0002882200000000, 0.0001165300000000, 0.0000377700000000 ] - [ 0.0000662100000000, -0.0001674300000000, 0.0000000000000000 ] - [ 0.0001999800000000, 0.0000991100000000, 0.0000000000000000 ] - [ 0.0000764100000000, -0.0000723600000000, 0.0000000000000000 ] - [ 0.0001744500000000, 0.0000139600000000, 0.0000000000000000 ] - [ 0.0000915100000000, -0.0007794200000000, -0.0009120400000000 ] - [ 0.0003404900000000, 0.0006203500000000, 0.0008732500000000 ] - [ -0.0009074000000000, -0.0003556900000000, -0.0000261400000000 ] - [ 0.0002882200000000, 0.0001165300000000, -0.0000377700000000 ] - [ -0.0077646000000000, -0.0025924000000000, -0.0040650400000000 ] - [ 0.0004570100000000, -0.0000720900000000, -0.0000987000000000 ] - [ 0.0000987700000000, -0.0012345000000000, 0.0002195700000000 ] - [ 0.0001418500000000, 0.0016444600000000, -0.0006444000000000 ] - [ -0.0003246300000000, 0.0000105600000000, 0.0000452200000000 ] - [ 0.0000280500000000, -0.0000228600000000, -0.0000251500000000 ] - [ -0.0000787500000000, -0.0002116600000000, 0.0001322800000000 ] - [ -0.0001235800000000, 0.0002963200000000, -0.0001790300000000 ] - [ -0.0003246300000000, 0.0000105600000000, -0.0000452200000000 ] - [ 0.0000280500000000, -0.0000228600000000, 0.0000251500000000 ] - [ -0.0000787500000000, -0.0002116600000000, -0.0001322800000000 ] - [ -0.0001235800000000, 0.0002963200000000, 0.0001790300000000 ] - [ -0.0077646000000000, -0.0025924000000000, 0.0040650400000000 ] - [ 0.0004570100000000, -0.0000720900000000, 0.0000987000000000 ] - [ 0.0000987700000000, -0.0012345000000000, -0.0002195700000000 ] - [ 0.0001418500000000, 0.0016444600000000, 0.0006444000000000 ] - [ 0.0702807600000000, 0.0001091400000000, 0.0000000000000000 ] - [ -0.0055909400000000, -0.0000694800000000, 0.0000000000000000 ] - [ -0.0007713000000000, 0.0028392900000000, 0.0000000000000000 ] - [ -0.0006584800000000, -0.0027833500000000, 0.0000000000000000 ] - [ 0.0086101800000000, -0.0000017100000000, -0.0000187600000000 ] - [ -0.0024781000000000, 0.0000784900000000, -0.0003868200000000 ] - [ -0.0001488700000000, 0.0012648600000000, -0.0001915200000000 ] - [ -0.0002934300000000, -0.0013455100000000, 0.0005841600000000 ] - [ 0.0008224300000000, -0.0000014500000000, 0.0000000000000000 ] - [ -0.0006825500000000, 0.0000188200000000, 0.0000000000000000 ] - [ -0.0000140900000000, 0.0003707000000000, 0.0000000000000000 ] - [ -0.0000464200000000, -0.0003873600000000, 0.0000000000000000 ] - [ 0.0086101800000000, -0.0000017100000000, 0.0000187600000000 ] - [ -0.0024781000000000, 0.0000784900000000, 0.0003868200000000 ] - [ -0.0001488700000000, 0.0012648600000000, 0.0001915200000000 ] - [ -0.0002934300000000, -0.0013455100000000, -0.0005841600000000 ] - [ -0.0041268800000000, 0.0055302200000000, -0.0075592600000000 ] - [ -0.0062468700000000, -0.0043438500000000, 0.0051665600000000 ] - [ 0.0033746300000000, -0.0012350000000000, 0.0024292300000000 ] - [ -0.0000992000000000, 0.0000103600000000, 0.0000002800000000 ] - [ -0.0001530700000000, 0.0001437800000000, -0.0012011100000000 ] - [ -0.0001532200000000, -0.0001454000000000, 0.0012447600000000 ] - [ 0.0001015500000000, -0.0000004200000000, -0.0000460100000000 ] - [ 0.0000965700000000, 0.0000020600000000, 0.0000029500000000 ] - [ -0.0001530700000000, 0.0001437800000000, 0.0012011100000000 ] - [ -0.0001532200000000, -0.0001454000000000, -0.0012447600000000 ] - [ 0.0001015500000000, -0.0000004200000000, 0.0000460100000000 ] - [ 0.0000965700000000, 0.0000020600000000, -0.0000029500000000 ] - [ -0.0041268800000000, 0.0055302200000000, 0.0075592600000000 ] - [ -0.0062468700000000, -0.0043438500000000, -0.0051665600000000 ] - [ 0.0033746300000000, -0.0012350000000000, -0.0024292300000000 ] - [ -0.0000992000000000, 0.0000103600000000, -0.0000002800000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000506400000000, 0.0001377700000000, 0.0015794000000000 ] - [ -0.0000740800000000, 0.0001374900000000, 0.0061723500000000 ] - [ -0.0000499900000000, 0.0001320200000000, 0.0023616500000000 ] - [ -0.0000544500000000, 0.0001378400000000, 0.0005899100000000 ] - [ -0.0005599900000000, 0.0001465500000000, -0.0003497600000000 ] - [ 0.0019253600000000, 0.0014736900000000, -0.0016898000000000 ] - [ -0.0004395300000000, -0.0009421500000000, -0.0007685400000000 ] - [ 0.0001488400000000, 0.0001610300000000, -0.0000497500000000 ] - [ -0.0000534900000000, 0.0001394100000000, -0.0009166400000000 ] - [ -0.0000512700000000, 0.0001377600000000, -0.0011945000000000 ] - [ -0.0000526600000000, 0.0001357000000000, -0.0010227000000000 ] - [ -0.0000524100000000, 0.0001384100000000, -0.0005012000000000 ] - [ 0.0004526600000000, 0.0001338300000000, -0.0003533200000000 ] - [ -0.0020201400000000, -0.0011914900000000, -0.0016824300000000 ] - [ 0.0003337400000000, 0.0012171600000000, -0.0007717300000000 ] - [ -0.0002505800000000, 0.0001144200000000, -0.0000463100000000 ] - [ -0.0009170100000000, -0.0072630500000000, 0.0103828300000000 ] - [ 0.0005163000000000, -0.0000999700000000, 0.0006074100000000 ] - [ 0.0005146800000000, -0.0001245400000000, 0.0007142000000000 ] - [ -0.0000163400000000, 0.0000471200000000, 0.0004662700000000 ] - [ -0.0003831800000000, 0.0005737400000000, -0.0020474000000000 ] - [ 0.0003468600000000, 0.0000351100000000, -0.0006205700000000 ] - [ 0.0003886600000000, -0.0001688100000000, -0.0006250400000000 ] - [ -0.0000150200000000, 0.0001062600000000, -0.0004675200000000 ] - [ 0.0005663400000000, -0.0003431500000000, -0.0020417700000000 ] - [ -0.0001591100000000, 0.0001945800000000, -0.0006197700000000 ] - [ -0.0002003000000000, 0.0003910400000000, -0.0006271000000000 ] - [ 0.0002026700000000, 0.0001210300000000, -0.0004730700000000 ] - [ 0.0012557500000000, 0.0071331400000000, 0.0099625100000000 ] - [ -0.0003276800000000, 0.0003343700000000, 0.0006029700000000 ] - [ -0.0003290900000000, 0.0003525800000000, 0.0007077700000000 ] - [ 0.0002051700000000, 0.0001785300000000, 0.0004683500000000 ] - [ -0.0058314800000000, 0.0044256800000000, 0.0103828300000000 ] - [ -0.0003651900000000, -0.0003834600000000, 0.0007142000000000 ] - [ 0.0000489800000000, -0.0000094100000000, 0.0004662700000000 ] - [ -0.0003447300000000, -0.0003971400000000, 0.0006074100000000 ] - [ 0.0006884700000000, 0.0000449700000000, -0.0020474000000000 ] - [ -0.0003405300000000, -0.0002521900000000, -0.0006250400000000 ] - [ 0.0000995300000000, -0.0000401200000000, -0.0004675200000000 ] - [ -0.0001430300000000, -0.0003179400000000, -0.0006205700000000 ] - [ -0.0005803500000000, -0.0003188900000000, -0.0020417700000000 ] - [ 0.0004388000000000, -0.0000220500000000, -0.0006271000000000 ] - [ 0.0000034800000000, -0.0002360400000000, -0.0004730700000000 ] - [ 0.0002480600000000, 0.0000405000000000, -0.0006197700000000 ] - [ 0.0055496100000000, -0.0046540800000000, 0.0099625100000000 ] - [ 0.0004698900000000, 0.0001087100000000, 0.0007077700000000 ] - [ 0.0000520300000000, -0.0002669500000000, 0.0004683500000000 ] - [ 0.0004534200000000, 0.0001166000000000, 0.0006029700000000 ] - [ -0.0000820300000000, -0.0001329000000000, 0.0061723500000000 ] - [ -0.0000893400000000, -0.0001093000000000, 0.0023616500000000 ] - [ -0.0000939900000000, -0.0001127400000000, 0.0015794000000000 ] - [ -0.0000921500000000, -0.0001160700000000, 0.0005899100000000 ] - [ -0.0022389300000000, 0.0009305700000000, -0.0016898000000000 ] - [ 0.0010356900000000, 0.0000904300000000, -0.0007685400000000 ] - [ 0.0001530800000000, -0.0005582400000000, -0.0003497600000000 ] - [ -0.0002138800000000, 0.0000483900000000, -0.0000497500000000 ] - [ -0.0000936600000000, -0.0001132800000000, -0.0011945000000000 ] - [ -0.0000911900000000, -0.0001134500000000, -0.0010227000000000 ] - [ -0.0000939900000000, -0.0001160200000000, -0.0009166400000000 ] - [ -0.0000936600000000, -0.0001145900000000, -0.0005012000000000 ] - [ 0.0020419300000000, -0.0011537500000000, -0.0016824300000000 ] - [ -0.0012209600000000, -0.0003195500000000, -0.0007717300000000 ] - [ -0.0003422300000000, 0.0003251000000000, -0.0003533200000000 ] - [ 0.0000262000000000, -0.0002742200000000, -0.0000463100000000 ] - [ 0.0001393200000000, -0.0000227200000000, 0.0023616500000000 ] - [ 0.0001446300000000, -0.0000250300000000, 0.0015794000000000 ] - [ 0.0001561100000000, -0.0000045900000000, 0.0061723500000000 ] - [ 0.0001466000000000, -0.0000217700000000, 0.0005899100000000 ] - [ -0.0005961600000000, 0.0008517200000000, -0.0007685400000000 ] - [ 0.0004069100000000, 0.0004117000000000, -0.0003497600000000 ] - [ 0.0003135700000000, -0.0024042500000000, -0.0016898000000000 ] - [ 0.0000650400000000, -0.0002094200000000, -0.0000497500000000 ] - [ 0.0001438500000000, -0.0000222400000000, -0.0010227000000000 ] - [ 0.0001474700000000, -0.0000233800000000, -0.0009166400000000 ] - [ 0.0001449400000000, -0.0000244700000000, -0.0011945000000000 ] - [ 0.0001460700000000, -0.0000238200000000, -0.0005012000000000 ] - [ 0.0008872200000000, -0.0008976100000000, -0.0007717300000000 ] - [ -0.0001104300000000, -0.0004589300000000, -0.0003533200000000 ] - [ -0.0000217900000000, 0.0023452400000000, -0.0016824300000000 ] - [ 0.0002243800000000, 0.0001598000000000, -0.0000463100000000 ] - [ 0.0067484900000000, 0.0028373700000000, 0.0103828300000000 ] - [ -0.0000326400000000, -0.0000377100000000, 0.0004662700000000 ] - [ -0.0001715700000000, 0.0004971100000000, 0.0006074100000000 ] - [ -0.0001494900000000, 0.0005079900000000, 0.0007142000000000 ] - [ -0.0003052900000000, -0.0006187100000000, -0.0020474000000000 ] - [ -0.0000845100000000, -0.0000661400000000, -0.0004675200000000 ] - [ -0.0002038300000000, 0.0002828400000000, -0.0006205700000000 ] - [ -0.0000481400000000, 0.0004210000000000, -0.0006250400000000 ] - [ 0.0000140100000000, 0.0006620400000000, -0.0020417700000000 ] - [ -0.0002061500000000, 0.0001150000000000, -0.0004730700000000 ] - [ -0.0000889500000000, -0.0002350800000000, -0.0006197700000000 ] - [ -0.0002385000000000, -0.0003689900000000, -0.0006271000000000 ] - [ -0.0068053500000000, -0.0024790600000000, 0.0099625100000000 ] - [ -0.0002572000000000, 0.0000884200000000, 0.0004683500000000 ] - [ -0.0001257300000000, -0.0004509700000000, 0.0006029700000000 ] - [ -0.0001408000000000, -0.0004612900000000, 0.0007077700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0908546100000000 ] - [ -0.0000042500000000, 0.0000042200000000, -0.0023095900000000 ] - [ -0.0000015300000000, -0.0000057900000000, -0.0023095900000000 ] - [ 0.0000057800000000, 0.0000015700000000, -0.0023095900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0171449900000000 ] - [ -0.0003903700000000, 0.0004484800000000, 0.0001396000000000 ] - [ -0.0001932000000000, -0.0005623100000000, 0.0001396000000000 ] - [ 0.0005835800000000, 0.0001138400000000, 0.0001396000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0049716500000000 ] - [ -0.0000035400000000, 0.0000032200000000, 0.0019900300000000 ] - [ -0.0000010200000000, -0.0000046800000000, 0.0019900300000000 ] - [ 0.0000045600000000, 0.0000014500000000, 0.0019900300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0169864400000000 ] - [ 0.0003871500000000, -0.0004489500000000, 0.0001479000000000 ] - [ 0.0001952200000000, 0.0005597600000000, 0.0001479000000000 ] - [ -0.0005823800000000, -0.0001108100000000, 0.0001479000000000 ] - [ 0.0075965200000000, -0.0015603500000000, -0.0034592000000000 ] - [ -0.0051495600000000, -0.0057986100000000, -0.0034592000000000 ] - [ -0.0024469600000000, 0.0073589500000000, -0.0034592000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010830600000000 ] - [ 0.0012051000000000, -0.0007460200000000, 0.0032103300000000 ] - [ -0.0012486300000000, -0.0006706400000000, 0.0032103300000000 ] - [ 0.0000435200000000, 0.0014166600000000, 0.0032103300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010848100000000 ] - [ -0.0012001300000000, 0.0007454600000000, 0.0032120700000000 ] - [ 0.0012456500000000, 0.0006666100000000, 0.0032120700000000 ] - [ -0.0000455200000000, -0.0014120700000000, 0.0032120700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010693500000000 ] - [ -0.0075799600000000, 0.0015782700000000, -0.0034263600000000 ] - [ 0.0051568000000000, 0.0057753000000000, -0.0034263600000000 ] - [ 0.0024231600000000, -0.0073535700000000, -0.0034263600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010740800000000 ]