# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bc4d25a5-4e85-4031-b81b-c425cab16bda/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 Cd(AsO3)2 / P-31m (162) / materials id 7128](https://mdr.nims.go.jp/datasets/86ada2dc-0f55-4d39-b7ec-e1bcdc0ef546) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P-31m" number: 162 Hall_symbol: "-P 3 2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.867619690000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.433809840000000, 4.215482300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.887829780000000 ] # c points: - symbol: O # 1 coordinates: [ 0.624039070000000, 0.624039070000000, 0.710961690000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.375960930000000, 0.000000000000000, 0.710961690000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.375960930000000, 0.710961690000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.624039070000000, 0.000000000000000, 0.289038310000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.624039070000000, 0.289038310000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.375960930000000, 0.375960930000000, 0.289038310000000 ] mass: 15.999400 - symbol: As # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 74.921600 - symbol: As # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 74.921600 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ 0.205439221567452, 0.118610389841467, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.237220780170279, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.204589776037577 ] # c*unit_cell: lattice: - [ 4.867619690000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.433809840000000, 4.215482300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.887829780000000 ] # c points: - symbol: O # 1 coordinates: [ 0.624039070000000, 0.624039070000000, 0.710961690000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.375960930000000, 0.000000000000000, 0.710961690000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.375960930000000, 0.710961690000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.624039070000000, 0.000000000000000, 0.289038310000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.624039070000000, 0.289038310000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.375960930000000, 0.375960930000000, 0.289038310000000 ] mass: 15.999400 reduced_to: 6 - symbol: As # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 7 - symbol: As # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 8 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 9supercell: lattice: - [ 9.735239379999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.867619680000000, 8.430964599999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.775659559999999 ] # c points: - symbol: O # 1 coordinates: [ 0.312019535000000, 0.312019535000000, 0.355480845000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.812019535000000, 0.312019535000000, 0.355480845000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.312019535000000, 0.812019535000000, 0.355480845000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.812019535000000, 0.812019535000000, 0.355480845000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.312019535000000, 0.312019535000000, 0.855480845000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.812019535000000, 0.312019535000000, 0.855480845000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.312019535000000, 0.812019535000000, 0.855480845000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.812019535000000, 0.812019535000000, 0.855480845000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.187980465000000, 0.000000000000000, 0.355480845000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.687980465000000, 0.000000000000000, 0.355480845000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.187980465000000, 0.500000000000000, 0.355480845000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.687980465000000, 0.500000000000000, 0.355480845000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.187980465000000, 0.000000000000000, 0.855480845000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 14 coordinates: [ 0.687980465000000, 0.000000000000000, 0.855480845000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 15 coordinates: [ 0.187980465000000, 0.500000000000000, 0.855480845000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 16 coordinates: [ 0.687980465000000, 0.500000000000000, 0.855480845000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 17 coordinates: [ 0.000000000000000, 0.187980465000000, 0.355480845000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.500000000000000, 0.187980465000000, 0.355480845000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.687980465000000, 0.355480845000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.687980465000000, 0.355480845000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.000000000000000, 0.187980465000000, 0.855480845000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 22 coordinates: [ 0.500000000000000, 0.187980465000000, 0.855480845000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 23 coordinates: [ 0.000000000000000, 0.687980465000000, 0.855480845000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.500000000000000, 0.687980465000000, 0.855480845000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 25 coordinates: [ 0.312019535000000, 0.000000000000000, 0.144519155000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.812019535000000, 0.000000000000000, 0.144519155000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.312019535000000, 0.500000000000000, 0.144519155000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.812019535000000, 0.500000000000000, 0.144519155000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.312019535000000, 0.000000000000000, 0.644519155000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 30 coordinates: [ 0.812019535000000, 0.000000000000000, 0.644519155000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 31 coordinates: [ 0.312019535000000, 0.500000000000000, 0.644519155000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 32 coordinates: [ 0.812019535000000, 0.500000000000000, 0.644519155000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 33 coordinates: [ 0.000000000000000, 0.312019535000000, 0.144519155000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.500000000000000, 0.312019535000000, 0.144519155000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.000000000000000, 0.812019535000000, 0.144519155000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.500000000000000, 0.812019535000000, 0.144519155000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.000000000000000, 0.312019535000000, 0.644519155000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 38 coordinates: [ 0.500000000000000, 0.312019535000000, 0.644519155000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 39 coordinates: [ 0.000000000000000, 0.812019535000000, 0.644519155000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 40 coordinates: [ 0.500000000000000, 0.812019535000000, 0.644519155000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 41 coordinates: [ 0.187980465000000, 0.187980465000000, 0.144519155000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.687980465000000, 0.187980465000000, 0.144519155000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.187980465000000, 0.687980465000000, 0.144519155000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.687980465000000, 0.687980465000000, 0.144519155000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.187980465000000, 0.187980465000000, 0.644519155000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 46 coordinates: [ 0.687980465000000, 0.187980465000000, 0.644519155000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 47 coordinates: [ 0.187980465000000, 0.687980465000000, 0.644519155000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 48 coordinates: [ 0.687980465000000, 0.687980465000000, 0.644519155000000 ] mass: 15.999400 reduced_to: 41 - symbol: As # 49 coordinates: [ 0.333333335000000, 0.166666665000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 50 coordinates: [ 0.833333335000000, 0.166666665000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 51 coordinates: [ 0.333333335000000, 0.666666665000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 52 coordinates: [ 0.833333335000000, 0.666666665000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 53 coordinates: [ 0.333333335000000, 0.166666665000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 54 coordinates: [ 0.833333335000000, 0.166666665000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 55 coordinates: [ 0.333333335000000, 0.666666665000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 56 coordinates: [ 0.833333335000000, 0.666666665000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 57 coordinates: [ 0.166666665000000, 0.333333335000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 58 coordinates: [ 0.666666665000000, 0.333333335000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 59 coordinates: [ 0.166666665000000, 0.833333335000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 60 coordinates: [ 0.666666665000000, 0.833333335000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 61 coordinates: [ 0.166666665000000, 0.333333335000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 62 coordinates: [ 0.666666665000000, 0.333333335000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 63 coordinates: [ 0.166666665000000, 0.833333335000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 57 - symbol: As # 64 coordinates: [ 0.666666665000000, 0.833333335000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 57 - symbol: Cd # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 65born_effective_charge:- # 1 (O) - [ -2.252171830000000, 0.333811490000000, -0.226905860000000 ] - [ 0.333811490000000, -1.866719520000000, -0.393012470000000 ] - [ -0.227275930000000, -0.393653450000000, -1.511736360000000 ]- # 2 (O) - [ -1.673993367084865, 0.000000002483485, 0.453811712651487 ] - [ -0.000000000076091, -2.444897982915135, -0.000000004780934 ] - [ 0.454551853360577, -0.000000003294127, -1.511736360000000 ]- # 3 (O) - [ -2.252171827915135, -0.333811490015681, -0.226905852651487 ] - [ -0.333811492391714, -1.866719522084865, 0.393012474780934 ] - [ -0.227275923360577, 0.393653453294127, -1.511736360000000 ]- # 4 (O) - [ -1.673993367084865, 0.000000002483485, 0.453811712651487 ] - [ -0.000000000076091, -2.444897982915135, -0.000000004780934 ] - [ 0.454551853360577, -0.000000003294127, -1.511736360000000 ]- # 5 (O) - [ -2.252171827915135, -0.333811490015681, -0.226905852651487 ] - [ -0.333811492391714, -1.866719522084865, 0.393012474780934 ] - [ -0.227275923360577, 0.393653453294127, -1.511736360000000 ]- # 6 (O) - [ -2.252171830000000, 0.333811490000000, -0.226905860000000 ] - [ 0.333811490000000, -1.866719520000000, -0.393012470000000 ] - [ -0.227275930000000, -0.393653450000000, -1.511736360000000 ]- # 7 (As) - [ 4.906499650000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.906499650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.967162370000000 ]- # 8 (As) - [ 4.906499650000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.906499650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.967162370000000 ]- # 9 (Cd) - [ 2.543674770000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.543674770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.136093430000000 ]dielectric_constant: - [ 4.360078020000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.360078020000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.750086480000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1673928200000000, 0.0266175000000000, -0.0388828100000000 ] - [ 0.0068678100000000, -0.0008349000000000, 0.0000095300000000 ] - [ 0.0010428200000000, -0.0041911500000000, -0.0012036900000000 ] - [ -0.0011147700000000, 0.0012512000000000, -0.0005529200000000 ] - [ -0.0013922700000000, -0.0004141600000000, -0.0004721700000000 ] - [ 0.0007230600000000, -0.0004205000000000, -0.0005305300000000 ] - [ -0.0001200800000000, -0.0008649200000000, -0.0007622100000000 ] - [ -0.0003594400000000, 0.0000655100000000, -0.0004936700000000 ] - [ -0.0013575000000000, -0.0062584900000000, -0.0032802000000000 ] - [ 0.0042528400000000, 0.0016771100000000, -0.0010517200000000 ] - [ 0.0124246200000000, -0.0141488200000000, 0.0024374400000000 ] - [ 0.0064218400000000, 0.0052792500000000, -0.0030844600000000 ] - [ -0.0003732800000000, 0.0002977000000000, 0.0000190900000000 ] - [ 0.0008473700000000, -0.0002740400000000, -0.0008290200000000 ] - [ 0.0003598900000000, -0.0001457300000000, -0.0002468300000000 ] - [ 0.0008641500000000, 0.0007944400000000, -0.0009390400000000 ] - [ 0.0238259800000000, 0.0075196500000000, 0.0078561600000000 ] - [ 0.0243841400000000, -0.0085159900000000, -0.0034865100000000 ] - [ 0.0015573000000000, -0.0001253000000000, -0.0007887000000000 ] - [ -0.0030463100000000, 0.0001807900000000, -0.0016690600000000 ] - [ -0.0001007800000000, 0.0003942600000000, -0.0004029200000000 ] - [ -0.0001181700000000, -0.0004654800000000, -0.0001813000000000 ] - [ 0.0001895500000000, 0.0006709200000000, -0.0006974600000000 ] - [ -0.0005609000000000, 0.0000448500000000, -0.0004288600000000 ] - [ -0.0011245600000000, -0.0041715600000000, -0.0019642200000000 ] - [ 0.0007541800000000, 0.0017921500000000, 0.0015605700000000 ] - [ -0.0009629800000000, -0.0054299500000000, 0.0059207900000000 ] - [ 0.0017955600000000, 0.0012088700000000, -0.0005529400000000 ] - [ -0.0011768500000000, -0.0010266200000000, 0.0017140300000000 ] - [ 0.0000140500000000, 0.0004268500000000, 0.0002484300000000 ] - [ -0.0011442900000000, -0.0001718100000000, 0.0004510000000000 ] - [ 0.0001272100000000, 0.0003672400000000, 0.0007139700000000 ] - [ 0.0065362100000000, -0.0002225900000000, 0.0059864500000000 ] - [ 0.0101108300000000, -0.0009214700000000, -0.0121646100000000 ] - [ -0.0000564200000000, -0.0001225800000000, -0.0000665300000000 ] - [ -0.0000577900000000, -0.0013362800000000, 0.0005547000000000 ] - [ 0.0007275500000000, -0.0000743400000000, -0.0000141200000000 ] - [ 0.0015183100000000, -0.0014134500000000, 0.0040130600000000 ] - [ 0.0002033600000000, -0.0003909400000000, 0.0008742800000000 ] - [ 0.0002028100000000, -0.0005120500000000, 0.0007445500000000 ] - [ -0.0045536800000000, 0.0101919100000000, 0.0170190800000000 ] - [ 0.0049614300000000, -0.0005993100000000, 0.0002049900000000 ] - [ 0.0023507900000000, -0.0020914100000000, 0.0012740500000000 ] - [ -0.0009808600000000, 0.0020082000000000, 0.0006424600000000 ] - [ -0.0015898700000000, 0.0008792700000000, -0.0000620400000000 ] - [ 0.0016356300000000, 0.0002916500000000, 0.0012756000000000 ] - [ 0.0004988200000000, -0.0003298900000000, 0.0002599100000000 ] - [ -0.0001278800000000, 0.0008283300000000, 0.0008059300000000 ] - [ 0.0429602300000000, -0.0084921300000000, -0.0029994100000000 ] - [ -0.0147691800000000, 0.0004621300000000, -0.0079723800000000 ] - [ 0.0029090100000000, 0.0119740000000000, -0.0019240800000000 ] - [ -0.0005802800000000, -0.0061102300000000, 0.0020257700000000 ] - [ 0.0035246300000000, 0.0013332100000000, -0.0016658500000000 ] - [ -0.0022995100000000, -0.0000630300000000, 0.0000941100000000 ] - [ 0.0001011400000000, 0.0008591700000000, -0.0000853000000000 ] - [ -0.0002254300000000, -0.0013357000000000, -0.0001518600000000 ] - [ 0.0551898500000000, -0.0033637700000000, 0.0227716200000000 ] - [ -0.0155109500000000, -0.0065787200000000, 0.0024593000000000 ] - [ -0.0035674500000000, 0.0048510300000000, 0.0028207600000000 ] - [ 0.0018942200000000, -0.0023994500000000, -0.0001862400000000 ] - [ 0.0011458100000000, -0.0003052500000000, 0.0004231100000000 ] - [ -0.0027036800000000, -0.0006097800000000, -0.0008753600000000 ] - [ -0.0002245300000000, 0.0008688600000000, -0.0005246900000000 ] - [ 0.0003592300000000, -0.0005135700000000, -0.0001512800000000 ] - [ -0.0005661100000000, -0.0022591000000000, -0.0016193700000000 ] - [ -0.0007527200000000, 0.0017479100000000, 0.0003407800000000 ] - [ -0.0020411100000000, 0.0002655800000000, -0.0006589300000000 ] - [ 0.0038237900000000, -0.0022073500000000, 0.0009454800000000 ] - [ 0.0023508900000000, -0.0032837700000000, 0.0017613300000000 ] - [ -0.0023255800000000, 0.0038297900000000, -0.0019747000000000 ] - [ -0.0039882000000000, 0.0003831200000000, 0.0019669400000000 ] - [ 0.0078093100000000, 0.0036331200000000, 0.0054027500000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1701469100000000, -0.0269020900000000, 0.0412419600000000 ] - [ -0.0073472600000000, 0.0000810500000000, -0.0014297500000000 ] - [ -0.0015180200000000, 0.0034490200000000, -0.0002101700000000 ] - [ 0.0006429200000000, -0.0020230200000000, -0.0008656000000000 ] - [ 0.0009585400000000, -0.0003941400000000, -0.0009612400000000 ] - [ -0.0011559500000000, -0.0003761400000000, -0.0008875600000000 ] - [ -0.0003474900000000, 0.0000934900000000, -0.0006565300000000 ] - [ -0.0000909200000000, -0.0008523400000000, -0.0009293000000000 ] - [ 0.0021847600000000, 0.0063364900000000, 0.0019216000000000 ] - [ -0.0033889300000000, -0.0017550600000000, -0.0003674500000000 ] - [ -0.0118551400000000, 0.0144991500000000, -0.0038619900000000 ] - [ -0.0054967900000000, -0.0052510900000000, 0.0016768700000000 ] - [ 0.0012820100000000, -0.0002766200000000, -0.0014509400000000 ] - [ 0.0000564500000000, 0.0002825200000000, -0.0005929600000000 ] - [ 0.0005435100000000, 0.0001346500000000, -0.0011699000000000 ] - [ 0.0000332000000000, -0.0007789900000000, -0.0004779000000000 ] - [ -0.0248681600000000, -0.0070312500000000, -0.0093459400000000 ] - [ -0.0243188100000000, 0.0090571800000000, 0.0021046000000000 ] - [ -0.0019843300000000, 0.0009377400000000, -0.0006250200000000 ] - [ 0.0026280600000000, 0.0005481100000000, 0.0002825700000000 ] - [ -0.0003487600000000, 0.0003788700000000, -0.0010075400000000 ] - [ -0.0003802700000000, 0.0012286200000000, -0.0012562000000000 ] - [ -0.0006426400000000, 0.0001157200000000, -0.0007246200000000 ] - [ 0.0001163700000000, 0.0007388300000000, -0.0009897500000000 ] - [ 0.0001984200000000, 0.0041814900000000, 0.0034004900000000 ] - [ -0.0016507200000000, -0.0018299200000000, -0.0001733200000000 ] - [ 0.0001320400000000, 0.0054553600000000, -0.0045665800000000 ] - [ -0.0026876800000000, -0.0012168600000000, 0.0019568800000000 ] - [ 0.0002577700000000, 0.0010514000000000, -0.0002722300000000 ] - [ -0.0009209700000000, -0.0004213200000000, 0.0011806000000000 ] - [ 0.0002804100000000, 0.0001579000000000, 0.0009313600000000 ] - [ -0.0010295200000000, -0.0003449700000000, 0.0007018700000000 ] - [ -0.0060320100000000, -0.0005415900000000, -0.0045981900000000 ] - [ -0.0095501000000000, 0.0001657500000000, 0.0133519400000000 ] - [ 0.0005271100000000, -0.0006258600000000, 0.0014752000000000 ] - [ 0.0005243700000000, 0.0005591500000000, 0.0008725100000000 ] - [ -0.0002796900000000, -0.0007162200000000, 0.0014437600000000 ] - [ -0.0011124400000000, 0.0006122600000000, -0.0025864500000000 ] - [ 0.0002547300000000, -0.0003854000000000, 0.0005480900000000 ] - [ 0.0002565000000000, -0.0002651500000000, 0.0006732500000000 ] - [ 0.0051944100000000, -0.0094028900000000, -0.0155882300000000 ] - [ -0.0045146200000000, 0.0013755200000000, 0.0011947000000000 ] - [ -0.0019180800000000, 0.0028841900000000, 0.0001272600000000 ] - [ 0.0014014700000000, -0.0012129600000000, 0.0007742500000000 ] - [ 0.0020865700000000, -0.0000988000000000, 0.0014715500000000 ] - [ -0.0011659300000000, 0.0004816400000000, 0.0001540800000000 ] - [ -0.0000595900000000, 0.0011246700000000, 0.0011655500000000 ] - [ 0.0005832800000000, -0.0000476500000000, 0.0006162600000000 ] - [ -0.0423929800000000, 0.0073416900000000, 0.0020708100000000 ] - [ 0.0148342400000000, -0.0004791400000000, 0.0080905000000000 ] - [ -0.0029672900000000, -0.0120311200000000, 0.0019687900000000 ] - [ 0.0005585300000000, 0.0060955500000000, -0.0020137200000000 ] - [ -0.0035156000000000, -0.0013371600000000, 0.0016698600000000 ] - [ 0.0022850800000000, 0.0000659200000000, -0.0001043200000000 ] - [ -0.0001081600000000, -0.0008371800000000, 0.0000886700000000 ] - [ 0.0002233000000000, 0.0013320300000000, 0.0001526400000000 ] - [ -0.0588982600000000, 0.0039614000000000, -0.0255693400000000 ] - [ 0.0155110600000000, 0.0065546100000000, -0.0024211000000000 ] - [ 0.0036081900000000, -0.0049118600000000, -0.0028563300000000 ] - [ -0.0018716900000000, 0.0024417200000000, 0.0001878200000000 ] - [ -0.0011603800000000, 0.0003010900000000, -0.0004266700000000 ] - [ 0.0027213500000000, 0.0006080200000000, 0.0008784500000000 ] - [ 0.0002339500000000, -0.0008787100000000, 0.0005222600000000 ] - [ -0.0003582100000000, 0.0005183200000000, 0.0001497700000000 ] - [ 0.0005466300000000, 0.0022332200000000, 0.0016040000000000 ] - [ 0.0007570200000000, -0.0017437100000000, -0.0003370600000000 ] - [ 0.0020412700000000, -0.0002689700000000, 0.0006665400000000 ] - [ -0.0038182900000000, 0.0022097600000000, -0.0009400000000000 ] - [ -0.0023931000000000, 0.0032964500000000, -0.0017747300000000 ] - [ 0.0023336500000000, -0.0038133400000000, 0.0019532300000000 ] - [ 0.0040107600000000, -0.0003924500000000, -0.0019934700000000 ] - [ -0.0078060600000000, -0.0034466000000000, -0.0052384200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0398617700000000, -0.0690426200000000, -0.1742093300000000 ] - [ 0.0005278500000000, -0.0005589400000000, -0.0015318600000000 ] - [ -0.0007479800000000, 0.0001776600000000, -0.0015318600000000 ] - [ -0.0000577500000000, -0.0001000200000000, -0.0015147400000000 ] - [ 0.0000263800000000, 0.0000457000000000, 0.0024869400000000 ] - [ -0.0000332500000000, -0.0003580200000000, -0.0001645700000000 ] - [ -0.0002934300000000, -0.0002078000000000, -0.0001645700000000 ] - [ -0.0000000700000000, -0.0000001200000000, 0.0000316000000000 ] - [ 0.0000737200000000, -0.0033650500000000, -0.0047342100000000 ] - [ 0.0008697900000000, 0.0001936000000000, -0.0017777200000000 ] - [ -0.0055428700000000, 0.0064038000000000, -0.0047608800000000 ] - [ 0.0038017500000000, 0.0008128800000000, -0.0045494500000000 ] - [ -0.0005349700000000, 0.0000259100000000, 0.0016002800000000 ] - [ 0.0005453000000000, 0.0001072100000000, -0.0002712600000000 ] - [ -0.0006161700000000, -0.0002563500000000, 0.0016312700000000 ] - [ 0.0003979700000000, 0.0002826000000000, 0.0002577600000000 ] - [ -0.0029510800000000, -0.0016186800000000, -0.0047342100000000 ] - [ 0.0083172900000000, -0.0015983700000000, -0.0047608800000000 ] - [ -0.0002672300000000, 0.0008500600000000, -0.0017777200000000 ] - [ -0.0011969000000000, 0.0036988600000000, -0.0045494500000000 ] - [ 0.0002899300000000, -0.0004503400000000, 0.0016002800000000 ] - [ 0.0000860800000000, -0.0006617900000000, 0.0016312700000000 ] - [ -0.0001798000000000, 0.0005258500000000, -0.0002712600000000 ] - [ 0.0000457500000000, 0.0004859500000000, 0.0002577600000000 ] - [ -0.0030653500000000, 0.0046151600000000, 0.0007853800000000 ] - [ 0.0009638200000000, 0.0006613500000000, -0.0009182700000000 ] - [ 0.0070251300000000, -0.0103673400000000, 0.0036432600000000 ] - [ -0.0005212600000000, -0.0009430900000000, -0.0009485800000000 ] - [ -0.0007032400000000, -0.0010078100000000, 0.0017752100000000 ] - [ -0.0004986000000000, 0.0000492300000000, 0.0010870000000000 ] - [ -0.0035273200000000, 0.0020504900000000, 0.0052878000000000 ] - [ -0.0001219900000000, 0.0003517900000000, 0.0010728500000000 ] - [ 0.0055295200000000, -0.0003471000000000, 0.0007853800000000 ] - [ -0.0124909500000000, 0.0009002700000000, 0.0036432600000000 ] - [ 0.0000908400000000, 0.0011653700000000, -0.0009182700000000 ] - [ -0.0005561100000000, -0.0009229700000000, -0.0009485800000000 ] - [ -0.0005211700000000, -0.0011129300000000, 0.0017752100000000 ] - [ 0.0035394300000000, -0.0020295000000000, 0.0052878000000000 ] - [ 0.0002919300000000, -0.0004071900000000, 0.0010870000000000 ] - [ 0.0003656600000000, 0.0000702500000000, 0.0010728500000000 ] - [ 0.0163068000000000, 0.0282442000000000, 0.0415255500000000 ] - [ -0.0002434800000000, 0.0007432700000000, -0.0004417600000000 ] - [ 0.0007654300000000, 0.0001607700000000, -0.0004417600000000 ] - [ 0.0001504000000000, 0.0002605000000000, -0.0001463100000000 ] - [ -0.0005587900000000, -0.0009678500000000, 0.0072793600000000 ] - [ 0.0008054600000000, 0.0001797900000000, 0.0010776900000000 ] - [ -0.0002470300000000, 0.0007874500000000, 0.0010776900000000 ] - [ 0.0003118200000000, 0.0005400900000000, 0.0010591800000000 ] - [ -0.0078793700000000, 0.0303333800000000, 0.0605589700000000 ] - [ -0.0014263800000000, -0.0003134000000000, 0.0032074900000000 ] - [ -0.0012078100000000, 0.0031401700000000, 0.0089330800000000 ] - [ -0.0011637100000000, -0.0019588900000000, 0.0032081800000000 ] - [ -0.0005546200000000, 0.0025245400000000, -0.0053256700000000 ] - [ -0.0006664100000000, 0.0002396300000000, -0.0016792000000000 ] - [ 0.0008150300000000, -0.0026312000000000, -0.0026142300000000 ] - [ -0.0002526500000000, -0.0005114600000000, -0.0012672400000000 ] - [ 0.0302091700000000, 0.0083429500000000, 0.0605589700000000 ] - [ 0.0033233700000000, 0.0005240900000000, 0.0089330800000000 ] - [ 0.0004417800000000, -0.0013919800000000, 0.0032074900000000 ] - [ -0.0011145900000000, -0.0019872500000000, 0.0032081800000000 ] - [ 0.0024636200000000, 0.0007819600000000, -0.0053256700000000 ] - [ -0.0026862000000000, -0.0006097600000000, -0.0026142300000000 ] - [ 0.0005407300000000, -0.0004573100000000, -0.0016792000000000 ] - [ -0.0003166100000000, -0.0004745300000000, -0.0012672400000000 ] - [ -0.0032609600000000, -0.0056481500000000, -0.0051600800000000 ] - [ 0.0004200100000000, -0.0002233400000000, -0.0012342600000000 ] - [ -0.0004034200000000, 0.0002520700000000, -0.0012342600000000 ] - [ 0.0011935200000000, 0.0020672400000000, -0.0034264000000000 ] - [ 0.0016267900000000, 0.0028176900000000, 0.0006250800000000 ] - [ -0.0003725300000000, 0.0004858700000000, 0.0002329200000000 ] - [ 0.0006070400000000, -0.0000796900000000, 0.0002329200000000 ] - [ 0.0038747000000000, 0.0067111800000000, 0.0071692400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0402433300000000, 0.0697034900000000, 0.1752530600000000 ] - [ -0.0009514600000000, -0.0002439200000000, 0.0001132300000000 ] - [ 0.0002644900000000, -0.0009459500000000, 0.0001132300000000 ] - [ -0.0003919900000000, -0.0006789400000000, 0.0000850000000000 ] - [ -0.0004719900000000, -0.0008175100000000, -0.0038949900000000 ] - [ -0.0004113100000000, -0.0004319500000000, -0.0012576300000000 ] - [ -0.0001684200000000, -0.0005721800000000, -0.0012576300000000 ] - [ -0.0004433900000000, -0.0007679800000000, -0.0014328600000000 ] - [ 0.0007825600000000, 0.0034992300000000, 0.0033629200000000 ] - [ 0.0000473800000000, -0.0001563100000000, 0.0003516400000000 ] - [ 0.0064675100000000, -0.0064792900000000, 0.0033248400000000 ] - [ -0.0028769800000000, -0.0008016100000000, 0.0031059400000000 ] - [ 0.0014547800000000, -0.0000450500000000, -0.0030379800000000 ] - [ 0.0003537000000000, -0.0000801900000000, -0.0011467700000000 ] - [ 0.0014979900000000, 0.0002443000000000, -0.0030213500000000 ] - [ 0.0004929200000000, -0.0002923000000000, -0.0016549400000000 ] - [ 0.0026391400000000, 0.0024273300000000, 0.0033629200000000 ] - [ -0.0088449800000000, 0.0023613800000000, 0.0033248400000000 ] - [ -0.0001590500000000, -0.0000371200000000, 0.0003516400000000 ] - [ 0.0007442700000000, -0.0028923400000000, 0.0031059400000000 ] - [ -0.0007664100000000, 0.0012373500000000, -0.0030379800000000 ] - [ -0.0005374200000000, 0.0014194500000000, -0.0030213500000000 ] - [ -0.0002463000000000, 0.0002662200000000, -0.0011467700000000 ] - [ -0.0004996000000000, 0.0002807300000000, -0.0016549400000000 ] - [ 0.0021567400000000, -0.0045999000000000, 0.0006792800000000 ] - [ -0.0018892700000000, -0.0006491300000000, 0.0023781200000000 ] - [ -0.0080145900000000, 0.0104592100000000, -0.0022917100000000 ] - [ -0.0003672000000000, 0.0009567500000000, 0.0023641200000000 ] - [ -0.0001946000000000, 0.0010004900000000, -0.0003618800000000 ] - [ -0.0003996100000000, -0.0000214800000000, 0.0003242300000000 ] - [ 0.0025912000000000, -0.0020344800000000, -0.0038341000000000 ] - [ -0.0007612800000000, -0.0003616700000000, 0.0003231800000000 ] - [ -0.0050620000000000, -0.0004321600000000, 0.0006792800000000 ] - [ 0.0130652400000000, -0.0017112300000000, -0.0022917100000000 ] - [ 0.0003824700000000, -0.0019607300000000, 0.0023781200000000 ] - [ 0.0010121700000000, 0.0001603700000000, 0.0023641200000000 ] - [ 0.0009637500000000, 0.0003317100000000, -0.0003618800000000 ] - [ -0.0030575100000000, 0.0012268100000000, -0.0038341000000000 ] - [ 0.0001812100000000, -0.0003568100000000, 0.0003242300000000 ] - [ 0.0000674200000000, -0.0008401300000000, 0.0003231800000000 ] - [ -0.0163137600000000, -0.0282562600000000, -0.0411633300000000 ] - [ 0.0007229500000000, 0.0000263200000000, 0.0018792000000000 ] - [ -0.0003386800000000, 0.0006392500000000, 0.0018792000000000 ] - [ 0.0003031000000000, 0.0005249900000000, 0.0015834300000000 ] - [ 0.0009882300000000, 0.0017116600000000, -0.0057845900000000 ] - [ -0.0003323000000000, 0.0005910000000000, 0.0003408000000000 ] - [ 0.0006779700000000, 0.0000077200000000, 0.0003408000000000 ] - [ 0.0001266100000000, 0.0002193000000000, 0.0003257700000000 ] - [ 0.0089459700000000, -0.0318883600000000, -0.0613949300000000 ] - [ 0.0013812100000000, 0.0002972500000000, -0.0032794900000000 ] - [ 0.0012322400000000, -0.0031010200000000, -0.0089739500000000 ] - [ 0.0011538200000000, 0.0019601900000000, -0.0032221300000000 ] - [ 0.0005320100000000, -0.0025167700000000, 0.0053174500000000 ] - [ 0.0006801600000000, -0.0002350200000000, 0.0016864600000000 ] - [ -0.0008182600000000, 0.0026140600000000, 0.0026090200000000 ] - [ 0.0002506900000000, 0.0005203500000000, 0.0012712300000000 ] - [ -0.0320891100000000, -0.0081967400000000, -0.0613949300000000 ] - [ -0.0033016900000000, -0.0004833600000000, -0.0089739500000000 ] - [ -0.0004331800000000, 0.0013447900000000, -0.0032794900000000 ] - [ 0.0011206600000000, 0.0019793300000000, -0.0032221300000000 ] - [ -0.0024455900000000, -0.0007976500000000, 0.0053174500000000 ] - [ 0.0026729700000000, 0.0005984000000000, 0.0026090200000000 ] - [ -0.0005436200000000, 0.0004715300000000, 0.0016864600000000 ] - [ 0.0003253000000000, 0.0004772800000000, 0.0012712300000000 ] - [ 0.0032942100000000, 0.0057057300000000, 0.0051849200000000 ] - [ -0.0004184600000000, 0.0002254300000000, 0.0012210100000000 ] - [ 0.0004044500000000, -0.0002496800000000, 0.0012210100000000 ] - [ -0.0011994900000000, -0.0020775900000000, 0.0034119800000000 ] - [ -0.0016261300000000, -0.0028165400000000, -0.0005856100000000 ] - [ 0.0003723200000000, -0.0004922400000000, -0.0002060600000000 ] - [ -0.0006124500000000, 0.0000763200000000, -0.0002060600000000 ] - [ -0.0036050600000000, -0.0062441400000000, -0.0069222600000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0422070600000000, -0.0118667800000000, -0.0086950300000000 ] - [ -0.0150263700000000, -0.0019590700000000, -0.0020967300000000 ] - [ 0.0027571900000000, 0.0036817600000000, -0.0019100900000000 ] - [ -0.0008079200000000, -0.0042137400000000, -0.0018640400000000 ] - [ 0.0033218100000000, 0.0006548600000000, -0.0012417200000000 ] - [ -0.0024922800000000, -0.0007362900000000, -0.0013828300000000 ] - [ -0.0001330000000000, 0.0006397100000000, 0.0001173000000000 ] - [ -0.0004242500000000, -0.0012551400000000, -0.0009554600000000 ] - [ 0.0402420900000000, 0.0061240600000000, -0.0232752700000000 ] - [ -0.0062867500000000, 0.0025163600000000, 0.0015866100000000 ] - [ -0.0041353900000000, 0.0054966900000000, 0.0002747800000000 ] - [ -0.0011403000000000, -0.0146405600000000, -0.0027759800000000 ] - [ 0.0036911600000000, -0.0014982000000000, -0.0026263700000000 ] - [ -0.0010793300000000, 0.0006223200000000, -0.0001353200000000 ] - [ -0.0001288300000000, 0.0010638500000000, -0.0005488800000000 ] - [ -0.0006400400000000, -0.0015217400000000, 0.0011596600000000 ] - [ -0.0156984500000000, -0.0010112800000000, 0.0026544500000000 ] - [ 0.0587535300000000, 0.0002666000000000, 0.0319034000000000 ] - [ -0.0038245900000000, -0.0065857600000000, -0.0002563900000000 ] - [ 0.0016539500000000, 0.0050895300000000, -0.0018423000000000 ] - [ -0.0029844600000000, 0.0011488900000000, -0.0033954100000000 ] - [ 0.0009192400000000, 0.0004082800000000, 0.0017590700000000 ] - [ -0.0004664000000000, -0.0007305200000000, -0.0001726300000000 ] - [ 0.0001401800000000, 0.0013806400000000, -0.0010011500000000 ] - [ 0.0394124000000000, -0.0064089000000000, -0.0221921400000000 ] - [ -0.0071642000000000, -0.0025788000000000, 0.0029702900000000 ] - [ -0.0020020900000000, 0.0146460600000000, -0.0014216200000000 ] - [ -0.0049955000000000, -0.0054506000000000, 0.0016704200000000 ] - [ 0.0027756900000000, 0.0015096800000000, -0.0011984700000000 ] - [ -0.0019919700000000, -0.0005300600000000, 0.0012813400000000 ] - [ -0.0015335200000000, 0.0015490300000000, 0.0025482700000000 ] - [ -0.0010071300000000, -0.0010455300000000, 0.0008282200000000 ] - [ -0.0146282300000000, 0.0012240100000000, -0.0007360900000000 ] - [ 0.0432060800000000, 0.0120283300000000, -0.0081101700000000 ] - [ 0.0031298800000000, -0.0044714500000000, -0.0005396800000000 ] - [ -0.0003372800000000, 0.0034430400000000, -0.0004450600000000 ] - [ -0.0021071400000000, -0.0001026400000000, 0.0000365000000000 ] - [ 0.0037375800000000, -0.0014662400000000, 0.0001522600000000 ] - [ 0.0003262100000000, -0.0014216600000000, 0.0015347400000000 ] - [ -0.0000028600000000, 0.0004817100000000, 0.0004280700000000 ] - [ 0.0553704000000000, 0.0009513000000000, 0.0304175300000000 ] - [ -0.0153545400000000, 0.0017334800000000, 0.0039908100000000 ] - [ -0.0033287900000000, 0.0073048300000000, 0.0011434300000000 ] - [ 0.0020966800000000, -0.0042853100000000, -0.0004060600000000 ] - [ 0.0014010500000000, 0.0003384700000000, 0.0031532500000000 ] - [ -0.0024496300000000, -0.0003965900000000, -0.0019660900000000 ] - [ -0.0000247200000000, 0.0015302500000000, 0.0012369900000000 ] - [ 0.0006134100000000, -0.0006160700000000, 0.0003806500000000 ] - [ -0.3696586700000000, -0.0019060100000000, -0.0000433100000000 ] - [ 0.0295638700000000, 0.0000076700000000, 0.0029846700000000 ] - [ 0.0064669500000000, -0.0133160900000000, -0.0014786900000000 ] - [ 0.0065038700000000, 0.0133263100000000, -0.0015040900000000 ] - [ -0.0080030400000000, -0.0000027600000000, -0.0000008200000000 ] - [ 0.0072715800000000, 0.0000029800000000, 0.0011284600000000 ] - [ 0.0002239900000000, -0.0040656600000000, -0.0005631800000000 ] - [ 0.0002280800000000, 0.0040698700000000, -0.0005635800000000 ] - [ 0.0755240700000000, -0.0593161000000000, -0.0122340500000000 ] - [ 0.0763505900000000, 0.0601523600000000, -0.0122761200000000 ] - [ -0.0275235400000000, 0.0001029200000000, 0.0245127200000000 ] - [ -0.0007127400000000, -0.0000256600000000, -0.0000002200000000 ] - [ 0.0007035500000000, -0.0013271200000000, 0.0001622400000000 ] - [ 0.0007012600000000, 0.0013333700000000, 0.0001602200000000 ] - [ -0.0016036300000000, -0.0000023400000000, -0.0003215100000000 ] - [ 0.0010980700000000, -0.0000069500000000, 0.0000019000000000 ] - [ 0.0063396100000000, 0.0132861600000000, 0.0119792400000000 ] - [ 0.0054562200000000, -0.0060782800000000, -0.0078900200000000 ] - [ 0.0036893500000000, -0.0012152600000000, -0.0000014300000000 ] - [ -0.0108491500000000, 0.0043865200000000, -0.0041504600000000 ] - [ 0.0054767000000000, 0.0060341000000000, -0.0078358600000000 ] - [ 0.0063641300000000, -0.0133161700000000, 0.0120450100000000 ] - [ 0.0036889400000000, 0.0012273900000000, 0.0000008700000000 ] - [ -0.0108596400000000, -0.0043920500000000, -0.0041490600000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0031835300000000, 0.0266948400000000, 0.0607694500000000 ] - [ -0.0082327000000000, -0.0017473600000000, 0.0025401200000000 ] - [ -0.0021467300000000, 0.0013093900000000, 0.0082646100000000 ] - [ 0.0017848000000000, 0.0005596100000000, 0.0025000800000000 ] - [ -0.0019046000000000, -0.0008499100000000, -0.0060086900000000 ] - [ -0.0001310700000000, -0.0009369500000000, -0.0023931400000000 ] - [ -0.0003175200000000, -0.0014481500000000, -0.0033239600000000 ] - [ -0.0003666700000000, -0.0006580800000000, -0.0019817100000000 ] - [ -0.0215266500000000, -0.0161044400000000, 0.0607694500000000 ] - [ -0.0013770300000000, 0.0012658800000000, 0.0025000800000000 ] - [ 0.0056296100000000, -0.0062560400000000, 0.0025401200000000 ] - [ -0.0000606000000000, -0.0025138200000000, 0.0082646100000000 ] - [ 0.0016883400000000, -0.0012244800000000, -0.0060086900000000 ] - [ 0.0007532500000000, 0.0000115000000000, -0.0019817100000000 ] - [ 0.0008769600000000, 0.0003549600000000, -0.0023931400000000 ] - [ 0.0014128900000000, 0.0004491000000000, -0.0033239600000000 ] - [ 0.0022073300000000, 0.0012044300000000, 0.0082646100000000 ] - [ 0.0247101800000000, -0.0105904100000000, 0.0607694500000000 ] - [ 0.0026030900000000, 0.0080034000000000, 0.0025401200000000 ] - [ -0.0004077700000000, -0.0018254900000000, 0.0025000800000000 ] - [ -0.0010953800000000, 0.0009990500000000, -0.0033239600000000 ] - [ 0.0002162600000000, 0.0020743800000000, -0.0060086900000000 ] - [ -0.0007458900000000, 0.0005819900000000, -0.0023931400000000 ] - [ -0.0003865800000000, 0.0006465800000000, -0.0019817100000000 ] - [ -0.0217072300000000, 0.0147163600000000, 0.0611901400000000 ] - [ -0.0022902300000000, -0.0012842700000000, 0.0039306400000000 ] - [ -0.0009291900000000, 0.0025514000000000, 0.0096421500000000 ] - [ 0.0047571600000000, 0.0062937700000000, 0.0039409900000000 ] - [ 0.0007986500000000, 0.0011918100000000, -0.0046362000000000 ] - [ -0.0001470700000000, 0.0000126500000000, -0.0005589100000000 ] - [ 0.0005145900000000, -0.0004631600000000, -0.0019003800000000 ] - [ -0.0000296500000000, -0.0003639700000000, -0.0009732300000000 ] - [ -0.0078291400000000, 0.0009729400000000, 0.0039409900000000 ] - [ -0.0018911300000000, -0.0261571900000000, 0.0611901400000000 ] - [ -0.0017449800000000, -0.0020804000000000, 0.0096421500000000 ] - [ 0.0022573300000000, -0.0013412600000000, 0.0039306400000000 ] - [ 0.0003300400000000, 0.0001563000000000, -0.0009732300000000 ] - [ -0.0014314600000000, 0.0000957400000000, -0.0046362000000000 ] - [ 0.0001438100000000, 0.0006772300000000, -0.0019003800000000 ] - [ 0.0000625800000000, -0.0001337000000000, -0.0005589100000000 ] - [ 0.0235983600000000, 0.0114408300000000, 0.0611901400000000 ] - [ 0.0026741700000000, -0.0004710000000000, 0.0096421500000000 ] - [ 0.0030719800000000, -0.0072667000000000, 0.0039409900000000 ] - [ 0.0000329000000000, 0.0026255300000000, 0.0039306400000000 ] - [ 0.0006328100000000, -0.0012875500000000, -0.0046362000000000 ] - [ -0.0006584000000000, -0.0002140700000000, -0.0019003800000000 ] - [ -0.0003003800000000, 0.0002076700000000, -0.0009732300000000 ] - [ 0.0000845000000000, 0.0001210400000000, -0.0005589100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2755032000000000 ] - [ 0.0029859900000000, -0.0000018800000000, -0.0122579800000000 ] - [ -0.0014913600000000, 0.0025868900000000, -0.0122579800000000 ] - [ -0.0014946300000000, -0.0025850000000000, -0.0122579800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0126750600000000 ] - [ 0.0011246400000000, -0.0000015400000000, 0.0037007700000000 ] - [ -0.0005609900000000, 0.0009747300000000, 0.0037007700000000 ] - [ -0.0005636500000000, -0.0009732000000000, 0.0037007700000000 ] - [ -0.0122515800000000, -0.0212301100000000, -0.0559103600000000 ] - [ -0.0122600300000000, 0.0212252300000000, -0.0559103600000000 ] - [ 0.0245116100000000, 0.0000048800000000, -0.0559103600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0082315600000000 ] - [ 0.0001323500000000, 0.0002967000000000, 0.0065734700000000 ] - [ 0.0001907700000000, -0.0002629600000000, 0.0065734700000000 ] - [ -0.0003231200000000, -0.0000337300000000, 0.0065734700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028686800000000 ] - [ 0.0071265500000000, 0.0070941800000000, 0.0074094600000000 ] - [ -0.0097070100000000, 0.0026246800000000, 0.0074094600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022125800000000 ] - [ 0.0025804700000000, -0.0097188600000000, 0.0074094600000000 ] - [ -0.0097571500000000, -0.0026744500000000, 0.0074081100000000 ] - [ 0.0071947200000000, -0.0071127100000000, 0.0074081100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022021500000000 ] - [ 0.0025624300000000, 0.0097871700000000, 0.0074081100000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0007700200000000, -0.0026335700000000, -0.0039736900000000 ] - [ -0.0009839800000000, 0.0006178400000000, -0.0002964000000000 ] - [ -0.0022748800000000, 0.0006219000000000, -0.0011221500000000 ] - [ 0.0035931900000000, -0.0025912200000000, 0.0004853600000000 ] - [ 0.0021625000000000, -0.0036890800000000, 0.0009172100000000 ] - [ -0.0025595600000000, 0.0009629900000000, -0.0010815500000000 ] - [ -0.0042344600000000, 0.0024776300000000, -0.0000969500000000 ] - [ 0.0075802000000000, 0.0030712900000000, 0.0029454900000000 ] - [ 0.0004604900000000, 0.0000000000000000, -0.0031175800000000 ] - [ -0.0040001400000000, 0.0000000000000000, 0.0058446500000000 ] - [ 0.0007927400000000, 0.0011089400000000, -0.0007242000000000 ] - [ 0.0007927400000000, -0.0011089400000000, -0.0007242000000000 ] - [ 0.0147722200000000, 0.0000000000000000, -0.0085728200000000 ] - [ -0.0028759300000000, 0.0000000000000000, -0.0039354600000000 ] - [ 0.0009306300000000, 0.0022062300000000, -0.0009474800000000 ] - [ 0.0009306300000000, -0.0022062300000000, -0.0009474800000000 ] - [ 0.0035931900000000, 0.0025912200000000, 0.0004853600000000 ] - [ -0.0022748800000000, -0.0006219000000000, -0.0011221500000000 ] - [ -0.0007700200000000, 0.0026335700000000, -0.0039736900000000 ] - [ -0.0009839800000000, -0.0006178400000000, -0.0002964000000000 ] - [ 0.0075802000000000, -0.0030712900000000, 0.0029454900000000 ] - [ -0.0042344600000000, -0.0024776300000000, -0.0000969500000000 ] - [ 0.0021625000000000, 0.0036890800000000, 0.0009172100000000 ] - [ -0.0025595600000000, -0.0009629900000000, -0.0010815500000000 ] - [ -0.0037814100000000, 0.0000000000000000, -0.0025630100000000 ] - [ 0.0131142200000000, 0.0000000000000000, -0.0063956500000000 ] - [ 0.0000327800000000, -0.0021924900000000, 0.0004708400000000 ] - [ 0.0000327800000000, 0.0021924900000000, 0.0004708400000000 ] - [ -0.0049003100000000, 0.0000000000000000, 0.0072698700000000 ] - [ -0.0004582900000000, 0.0000000000000000, -0.0016794600000000 ] - [ -0.0001019700000000, -0.0011116700000000, 0.0006983600000000 ] - [ -0.0001019700000000, 0.0011116700000000, 0.0006983600000000 ] - [ 0.0025877700000000, 0.0028958900000000, 0.0023327600000000 ] - [ -0.0021041700000000, -0.0017527700000000, 0.0003415000000000 ] - [ 0.0080480500000000, -0.0040010100000000, 0.0045347400000000 ] - [ -0.0037743400000000, -0.0032378000000000, 0.0013130600000000 ] - [ -0.0003352200000000, 0.0018677400000000, -0.0025828800000000 ] - [ -0.0005347200000000, -0.0014061400000000, 0.0011339000000000 ] - [ 0.0040587600000000, 0.0018265200000000, 0.0019111000000000 ] - [ -0.0018179200000000, -0.0013899800000000, 0.0003094800000000 ] - [ 0.0080480500000000, 0.0040010100000000, 0.0045347400000000 ] - [ -0.0037743400000000, 0.0032378000000000, 0.0013130600000000 ] - [ -0.0021041700000000, 0.0017527700000000, 0.0003415000000000 ] - [ 0.0025877700000000, -0.0028958900000000, 0.0023327600000000 ] - [ 0.0040587600000000, -0.0018265200000000, 0.0019111000000000 ] - [ -0.0018179200000000, 0.0013899800000000, 0.0003094800000000 ] - [ -0.0005347200000000, 0.0014061400000000, 0.0011339000000000 ] - [ -0.0003352200000000, -0.0018677400000000, -0.0025828800000000 ] - [ 0.0063164200000000, 0.0055841600000000, 0.0071827000000000 ] - [ 0.0054508200000000, -0.0137792100000000, -0.0096965600000000 ] - [ 0.0036846600000000, 0.0012095800000000, 0.0000010600000000 ] - [ -0.0108295200000000, -0.0033486400000000, 0.0025578800000000 ] - [ 0.0054809600000000, 0.0138404900000000, -0.0097695600000000 ] - [ 0.0063839600000000, -0.0055054500000000, 0.0071408400000000 ] - [ 0.0036874300000000, -0.0012286000000000, -0.0000006000000000 ] - [ -0.0108795500000000, 0.0033864800000000, 0.0025853500000000 ] - [ -0.0108295200000000, 0.0033486400000000, 0.0025578800000000 ] - [ 0.0036846600000000, -0.0012095800000000, 0.0000010600000000 ] - [ 0.0063164200000000, -0.0055841600000000, 0.0071827000000000 ] - [ 0.0054508200000000, 0.0137792100000000, -0.0096965600000000 ] - [ -0.0108795500000000, -0.0033864800000000, 0.0025853500000000 ] - [ 0.0036874300000000, 0.0012286000000000, -0.0000006000000000 ] - [ 0.0054809600000000, -0.0138404900000000, -0.0097695600000000 ] - [ 0.0063839600000000, 0.0055054500000000, 0.0071408400000000 ] - [ -0.0615209900000000, 0.0000000000000000, 0.0000109400000000 ] - [ 0.0068398800000000, 0.0000000000000000, -0.0001520000000000 ] - [ 0.0010199300000000, -0.0033593300000000, 0.0000765500000000 ] - [ 0.0010199300000000, 0.0033593300000000, 0.0000765500000000 ] - [ -0.0034543100000000, 0.0000000000000000, -0.0000003500000000 ] - [ 0.0037268300000000, 0.0000000000000000, -0.0009311100000000 ] - [ 0.0004283700000000, -0.0019046600000000, 0.0004648500000000 ] - [ 0.0004283700000000, 0.0019046600000000, 0.0004648500000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0018343500000000, -0.0031771800000000, -0.0058660900000000 ] - [ 0.0001164400000000, -0.0009602600000000, -0.0019350300000000 ] - [ -0.0008898300000000, -0.0003792900000000, -0.0019350300000000 ] - [ 0.0007237600000000, 0.0012535800000000, -0.0041305100000000 ] - [ 0.0015396500000000, 0.0026667500000000, -0.0001088900000000 ] - [ -0.0021904400000000, 0.0007634800000000, -0.0004872600000000 ] - [ 0.0017564200000000, -0.0015152400000000, -0.0004872600000000 ] - [ 0.0049467200000000, 0.0085679700000000, 0.0061913100000000 ] - [ -0.0014475100000000, 0.0000000000000000, -0.0041305100000000 ] - [ 0.0036686900000000, 0.0000000000000000, -0.0058660900000000 ] - [ 0.0007733900000000, -0.0005809700000000, -0.0019350300000000 ] - [ 0.0007733900000000, 0.0005809700000000, -0.0019350300000000 ] - [ -0.0098934400000000, 0.0000000000000000, 0.0061913100000000 ] - [ -0.0030793000000000, 0.0000000000000000, -0.0001088900000000 ] - [ 0.0004340300000000, 0.0022787200000000, -0.0004872600000000 ] - [ 0.0004340300000000, -0.0022787200000000, -0.0004872600000000 ] - [ 0.0007237600000000, -0.0012535800000000, -0.0041305100000000 ] - [ -0.0008898300000000, 0.0003792900000000, -0.0019350300000000 ] - [ -0.0018343500000000, 0.0031771800000000, -0.0058660900000000 ] - [ 0.0001164400000000, 0.0009602600000000, -0.0019350300000000 ] - [ 0.0049467200000000, -0.0085679700000000, 0.0061913100000000 ] - [ 0.0017564200000000, 0.0015152400000000, -0.0004872600000000 ] - [ 0.0015396500000000, -0.0026667500000000, -0.0001088900000000 ] - [ -0.0021904400000000, -0.0007634800000000, -0.0004872600000000 ] - [ -0.0039930700000000, 0.0000000000000000, 0.0013212400000000 ] - [ -0.0113904100000000, 0.0000000000000000, 0.0079001400000000 ] - [ -0.0004649900000000, -0.0022757300000000, 0.0009266000000000 ] - [ -0.0004649900000000, 0.0022757300000000, 0.0009266000000000 ] - [ 0.0027773500000000, 0.0000000000000000, -0.0044785200000000 ] - [ -0.0023228600000000, 0.0000000000000000, -0.0027095200000000 ] - [ -0.0001259000000000, 0.0005775100000000, -0.0005231400000000 ] - [ -0.0001259000000000, -0.0005775100000000, -0.0005231400000000 ] - [ 0.0019965400000000, -0.0034581000000000, 0.0013212400000000 ] - [ -0.0017383500000000, -0.0015405600000000, 0.0009266000000000 ] - [ 0.0056952100000000, -0.0098643900000000, 0.0079001400000000 ] - [ 0.0022033400000000, 0.0007351700000000, 0.0009266000000000 ] - [ -0.0013886700000000, 0.0024052600000000, -0.0044785200000000 ] - [ 0.0005630900000000, 0.0001797200000000, -0.0005231400000000 ] - [ 0.0011614300000000, -0.0020116600000000, -0.0027095200000000 ] - [ -0.0004371900000000, -0.0003977800000000, -0.0005231400000000 ] - [ 0.0056952100000000, 0.0098643900000000, 0.0079001400000000 ] - [ 0.0022033400000000, -0.0007351700000000, 0.0009266000000000 ] - [ -0.0017383500000000, 0.0015405600000000, 0.0009266000000000 ] - [ 0.0019965400000000, 0.0034581000000000, 0.0013212400000000 ] - [ 0.0011614300000000, 0.0020116600000000, -0.0027095200000000 ] - [ -0.0004371900000000, 0.0003977800000000, -0.0005231400000000 ] - [ 0.0005630900000000, -0.0001797200000000, -0.0005231400000000 ] - [ -0.0013886700000000, -0.0024052600000000, -0.0044785200000000 ] - [ 0.0120338900000000, 0.0021725900000000, 0.0074109500000000 ] - [ -0.0078984700000000, 0.0093353600000000, 0.0074109500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022034200000000 ] - [ -0.0041354300000000, -0.0115079500000000, 0.0074109500000000 ] - [ -0.0078277800000000, -0.0093277100000000, 0.0074070300000000 ] - [ 0.0119919300000000, -0.0021152000000000, 0.0074070300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022126700000000 ] - [ -0.0041641400000000, 0.0114429100000000, 0.0074070300000000 ] - [ -0.0041354300000000, 0.0115079500000000, 0.0074109500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022034200000000 ] - [ 0.0120338900000000, -0.0021725900000000, 0.0074109500000000 ] - [ -0.0078984700000000, -0.0093353600000000, 0.0074109500000000 ] - [ -0.0041641400000000, -0.0114429100000000, 0.0074070300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022126700000000 ] - [ -0.0078277800000000, 0.0093277100000000, 0.0074070300000000 ] - [ 0.0119919300000000, 0.0021152000000000, 0.0074070300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0852457400000000 ] - [ -0.0001527300000000, 0.0000000000000000, -0.0067022900000000 ] - [ 0.0000763700000000, -0.0001322700000000, -0.0067022900000000 ] - [ 0.0000763700000000, 0.0001322700000000, -0.0067022900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0093288500000000 ] - [ -0.0009299900000000, 0.0000000000000000, 0.0053463900000000 ] - [ 0.0004650000000000, -0.0008054000000000, 0.0053463900000000 ] - [ 0.0004650000000000, 0.0008054000000000, 0.0053463900000000 ]