# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2813f49a-0004-4e58-89b4-fe3a8f4cff52/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 Ca3(PO4)2 / R-3m (166) / materials id 3487](https://mdr.nims.go.jp/datasets/f0eb4b53-1dec-4db9-9215-d4193aed1b58)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "R-3m"  number: 166  Hall_symbol: "-R 3 2\""primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     2.615599016666669,     1.510116799999998,     6.181330739999994 ] # a  - [    -2.615599023333330,     1.510116799999998,     6.181330739999994 ] # b  - [     0.000000006666669,    -3.020233600000001,     6.181330739999994 ] # c  points:  - symbol: O  # 1    coordinates: [  0.243743260000000,  0.728271930000001,  0.728271930000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.728271930000000,  0.728271930000001,  0.243743260000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.728271930000000,  0.243743260000001,  0.728271930000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.271728070000000,  0.756256730000000,  0.271728070000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.756256740000000,  0.271728060000000,  0.271728070000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.322536880000000,  0.322536880000001,  0.322536880000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.677463130000000,  0.677463120000000,  0.677463130000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.271728070000000,  0.271728060000000,  0.756256740000000 ]    mass: 15.999400  - symbol: P  # 9    coordinates: [  0.405136490000000,  0.405136500000000,  0.405136490000000 ]    mass: 30.973762  - symbol: P  # 10    coordinates: [  0.594863500000000,  0.594863510000001,  0.594863500000000 ]    mass: 30.973762  - symbol: Ca # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000  - symbol: Ca # 12    coordinates: [  0.202918800000000,  0.202918800000001,  0.202918800000000 ]    mass: 40.078000  - symbol: Ca # 13    coordinates: [  0.797081200000000,  0.797081190000000,  0.797081200000000 ]    mass: 40.078000  reciprocal_lattice: # without 2pi  - [     0.191160799563230,     0.110366739383251,     0.053925820725997 ] # a*  - [    -0.191160799563230,     0.110366738539339,     0.053925820725997 ] # b*  - [    -0.000000000000000,    -0.220733477922591,     0.053925820725997 ] # c*unit_cell:  lattice:  - [     5.231198040000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.615599030000000,     4.530350400000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.543992220000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.010314220000000,  0.505157110000000,  0.233429040000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.494842890000000,  0.989685780000000,  0.233429040000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.494842890000000,  0.505157110000000,  0.233429040000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.171823780000000,  0.828176220000000,  0.099904290000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.656352450000000,  0.828176220000000,  0.099904290000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.322536880000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.010796460000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.171823780000000,  0.343647550000000,  0.099904290000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.676980880000000,  0.838490440000000,  0.566762370000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.161509560000000,  0.323019120000000,  0.566762370000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 11    coordinates: [  0.161509560000000,  0.838490440000000,  0.566762370000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 12    coordinates: [  0.838490440000000,  0.161509560000000,  0.433237630000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.323019120000000,  0.161509560000000,  0.433237630000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 14    coordinates: [  0.666666670000000,  0.333333330000000,  0.655870210000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 15    coordinates: [  0.333333330000000,  0.666666670000000,  0.344129790000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 16    coordinates: [  0.838490440000000,  0.676980880000000,  0.433237630000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 17    coordinates: [  0.343647550000000,  0.171823780000000,  0.900095710000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.828176220000000,  0.656352450000000,  0.900095710000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 19    coordinates: [  0.828176220000000,  0.171823780000000,  0.900095710000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.505157110000000,  0.494842890000000,  0.766570960000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 21    coordinates: [  0.989685780000000,  0.494842890000000,  0.766570960000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.333333330000000,  0.666666670000000,  0.989203540000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.677463120000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.505157110000000,  0.010314220000000,  0.766570960000000 ]    mass: 15.999400    reduced_to: 8  - symbol: P  # 25    coordinates: [  0.333333330000000,  0.666666670000000,  0.071803160000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.333333330000000,  0.666666670000000,  0.261530170000000 ]    mass: 30.973762    reduced_to: 26  - symbol: P  # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.405136490000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.594863510000000 ]    mass: 30.973762    reduced_to: 26  - symbol: P  # 29    coordinates: [  0.666666670000000,  0.333333330000000,  0.738469830000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 30    coordinates: [  0.666666670000000,  0.333333330000000,  0.928196840000000 ]    mass: 30.973762    reduced_to: 26  - symbol: Ca # 31    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 31  - symbol: Ca # 32    coordinates: [  0.000000000000000,  0.000000000000000,  0.202918800000000 ]    mass: 40.078000    reduced_to: 32  - symbol: Ca # 33    coordinates: [  0.666666670000000,  0.333333330000000,  0.130414530000000 ]    mass: 40.078000    reduced_to: 33  - symbol: Ca # 34    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 40.078000    reduced_to: 31  - symbol: Ca # 35    coordinates: [  0.666666670000000,  0.333333330000000,  0.536252140000000 ]    mass: 40.078000    reduced_to: 32  - symbol: Ca # 36    coordinates: [  0.333333330000000,  0.666666670000000,  0.463747860000000 ]    mass: 40.078000    reduced_to: 33  - symbol: Ca # 37    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 40.078000    reduced_to: 31  - symbol: Ca # 38    coordinates: [  0.333333330000000,  0.666666670000000,  0.869585470000000 ]    mass: 40.078000    reduced_to: 32  - symbol: Ca # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.797081200000000 ]    mass: 40.078000    reduced_to: 33supercell:  lattice:  - [     5.231198040000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.615599030000000,     4.530350400000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.543992220000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.010314220000000,  0.505157110000000,  0.233429040000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.494842890000000,  0.989685780000000,  0.233429040000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.494842890000000,  0.505157110000000,  0.233429040000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.171823780000000,  0.828176220000000,  0.099904290000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.656352450000000,  0.828176220000000,  0.099904290000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.322536880000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.010796460000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.171823780000000,  0.343647550000000,  0.099904290000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.676980880000000,  0.838490440000000,  0.566762370000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.161509560000000,  0.323019120000000,  0.566762370000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 11    coordinates: [  0.161509560000000,  0.838490440000000,  0.566762370000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 12    coordinates: [  0.838490440000000,  0.161509560000000,  0.433237630000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.323019120000000,  0.161509560000000,  0.433237630000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 14    coordinates: [  0.666666670000000,  0.333333330000000,  0.655870210000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 15    coordinates: [  0.333333330000000,  0.666666670000000,  0.344129790000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 16    coordinates: [  0.838490440000000,  0.676980880000000,  0.433237630000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 17    coordinates: [  0.343647550000000,  0.171823780000000,  0.900095710000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.828176220000000,  0.656352450000000,  0.900095710000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 19    coordinates: [  0.828176220000000,  0.171823780000000,  0.900095710000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.505157110000000,  0.494842890000000,  0.766570960000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 21    coordinates: [  0.989685780000000,  0.494842890000000,  0.766570960000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.333333330000000,  0.666666670000000,  0.989203540000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.677463120000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.505157110000000,  0.010314220000000,  0.766570960000000 ]    mass: 15.999400    reduced_to: 8  - symbol: P  # 25    coordinates: [  0.333333330000000,  0.666666670000000,  0.071803160000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.333333330000000,  0.666666670000000,  0.261530170000000 ]    mass: 30.973762    reduced_to: 26  - symbol: P  # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.405136490000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.594863510000000 ]    mass: 30.973762    reduced_to: 26  - symbol: P  # 29    coordinates: [  0.666666670000000,  0.333333330000000,  0.738469830000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 30    coordinates: [  0.666666670000000,  0.333333330000000,  0.928196840000000 ]    mass: 30.973762    reduced_to: 26  - symbol: Ca # 31    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 31  - symbol: Ca # 32    coordinates: [  0.000000000000000,  0.000000000000000,  0.202918800000000 ]    mass: 40.078000    reduced_to: 32  - symbol: Ca # 33    coordinates: [  0.666666670000000,  0.333333330000000,  0.130414530000000 ]    mass: 40.078000    reduced_to: 33  - symbol: Ca # 34    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 40.078000    reduced_to: 31  - symbol: Ca # 35    coordinates: [  0.666666670000000,  0.333333330000000,  0.536252140000000 ]    mass: 40.078000    reduced_to: 32  - symbol: Ca # 36    coordinates: [  0.333333330000000,  0.666666670000000,  0.463747860000000 ]    mass: 40.078000    reduced_to: 33  - symbol: Ca # 37    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 40.078000    reduced_to: 31  - symbol: Ca # 38    coordinates: [  0.333333330000000,  0.666666670000000,  0.869585470000000 ]    mass: 40.078000    reduced_to: 32  - symbol: Ca # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.797081200000000 ]    mass: 40.078000    reduced_to: 33displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.2916920200000000, -0.1356163600000000, -0.0901268100000000 ]  - [   0.0087870200000000,  0.0260569900000000,  0.0005748700000000 ]  - [   0.0638158000000000,  0.0054654900000000,  0.0008225400000000 ]  - [  -0.0025253400000000, -0.0009621200000000,  0.0022257000000000 ]  - [  -0.0001212400000000,  0.0004655500000000, -0.0010851800000000 ]  - [   0.0017382800000000, -0.0039905600000000, -0.0023282400000000 ]  - [  -0.0001732800000000, -0.0000982300000000,  0.0024654200000000 ]  - [   0.0000183500000000, -0.0005510300000000, -0.0036908800000000 ]  - [   0.0002789300000000,  0.0001603400000000,  0.0006744100000000 ]  - [   0.0000269000000000, -0.0003559300000000,  0.0006684600000000 ]  - [  -0.0002866900000000,  0.0001958000000000,  0.0006533400000000 ]  - [   0.0004401100000000,  0.0002810800000000, -0.0002118000000000 ]  - [   0.0012080400000000,  0.0007748600000000, -0.0010160000000000 ]  - [  -0.0000019000000000,  0.0000019100000000,  0.0009033200000000 ]  - [   0.0064133100000000,  0.0093929400000000,  0.0160472000000000 ]  - [   0.0002735400000000, -0.0001632800000000,  0.0001242000000000 ]  - [   0.0002867600000000,  0.0001666000000000,  0.0007099100000000 ]  - [   0.0000125200000000, -0.0003548400000000,  0.0007412000000000 ]  - [  -0.0002702400000000,  0.0001711900000000,  0.0007405300000000 ]  - [  -0.0000340700000000,  0.0000190100000000,  0.0006211800000000 ]  - [   0.0000522900000000,  0.0000340000000000,  0.0006276000000000 ]  - [  -0.0003535600000000,  0.0005568400000000,  0.0004696700000000 ]  - [   0.0000006300000000, -0.0000051200000000,  0.0012112000000000 ]  - [  -0.0000031400000000, -0.0000576900000000,  0.0006240400000000 ]  - [   0.0024832300000000, -0.0026374800000000,  0.0005610100000000 ]  - [   0.2102680300000000,  0.0938761600000000,  0.0754561200000000 ]  - [  -0.0007834700000000, -0.0007782900000000,  0.0002926200000000 ]  - [  -0.0000178000000000,  0.0000031800000000, -0.0011423600000000 ]  - [   0.0000046800000000, -0.0000020000000000, -0.0013173100000000 ]  - [  -0.0000643200000000, -0.0000421500000000, -0.0017955100000000 ]  - [  -0.0002394400000000,  0.0002670700000000, -0.0005230800000000 ]  - [  -0.0001338000000000,  0.0077314600000000,  0.0025670400000000 ]  - [  -0.0005545300000000, -0.0004690100000000,  0.0046260600000000 ]  - [   0.0008913900000000,  0.0002136700000000, -0.0033638300000000 ]  - [   0.0000590700000000,  0.0000404100000000, -0.0010000100000000 ]  - [   0.0001942000000000,  0.0002051000000000, -0.0036936500000000 ]  - [   0.0000025500000000, -0.0000006200000000, -0.0009501700000000 ]  - [  -0.0000026700000000,  0.0000039100000000, -0.0012330200000000 ]  - [   0.0000018900000000,  0.0000011400000000, -0.0009297800000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.2811592100000000,  0.1284879900000000,  0.0845609800000000 ]  - [  -0.0088970500000000, -0.0261741700000000, -0.0005549100000000 ]  - [  -0.0630323800000000, -0.0053343200000000, -0.0007939300000000 ]  - [   0.0026190400000000,  0.0008617300000000, -0.0021921800000000 ]  - [  -0.0000071200000000, -0.0005225300000000,  0.0010262900000000 ]  - [  -0.0017656300000000,  0.0040294000000000,  0.0020399700000000 ]  - [   0.0001638300000000,  0.0000969500000000, -0.0022895900000000 ]  - [  -0.0000747300000000,  0.0006474000000000,  0.0036790000000000 ]  - [  -0.0001728600000000, -0.0001076100000000, -0.0006004500000000 ]  - [  -0.0000207000000000,  0.0002397900000000, -0.0005915100000000 ]  - [   0.0001688000000000, -0.0001288600000000, -0.0005765900000000 ]  - [  -0.0003375400000000, -0.0003414000000000,  0.0001380600000000 ]  - [  -0.0013299400000000, -0.0008429400000000,  0.0009423900000000 ]  - [  -0.0000031800000000, -0.0000004800000000, -0.0010167000000000 ]  - [  -0.0065442900000000, -0.0093071400000000, -0.0158209400000000 ]  - [  -0.0002768200000000,  0.0003148400000000, -0.0002178100000000 ]  - [  -0.0001704600000000, -0.0001040100000000, -0.0006639700000000 ]  - [  -0.0000121400000000,  0.0002521300000000, -0.0007006300000000 ]  - [   0.0001840200000000, -0.0001255800000000, -0.0007041500000000 ]  - [   0.0001720200000000, -0.0001006100000000, -0.0005997400000000 ]  - [  -0.0001642200000000, -0.0000921500000000, -0.0005985200000000 ]  - [   0.0003482000000000, -0.0005564000000000, -0.0006698400000000 ]  - [   0.0000029800000000,  0.0000012200000000, -0.0009482200000000 ]  - [  -0.0000039600000000,  0.0001906500000000, -0.0005998000000000 ]  - [  -0.0024283100000000,  0.0026570400000000, -0.0006689700000000 ]  - [  -0.1998262600000000, -0.0866489500000000, -0.0701440300000000 ]  - [   0.0007847800000000,  0.0007874700000000, -0.0002976100000000 ]  - [   0.0000162700000000, -0.0000008300000000,  0.0011957700000000 ]  - [  -0.0000017300000000,  0.0000002500000000,  0.0012179700000000 ]  - [   0.0000730100000000,  0.0000473100000000,  0.0018944400000000 ]  - [   0.0002346900000000, -0.0002698200000000,  0.0005182000000000 ]  - [   0.0001274700000000, -0.0077722300000000, -0.0030109700000000 ]  - [   0.0003729400000000,  0.0003931000000000, -0.0043369600000000 ]  - [  -0.0011017600000000, -0.0003258000000000,  0.0036394800000000 ]  - [  -0.0000605800000000, -0.0000419800000000,  0.0005754400000000 ]  - [  -0.0001965100000000, -0.0002028800000000,  0.0041351300000000 ]  - [  -0.0000017100000000, -0.0000004800000000,  0.0009331700000000 ]  - [   0.0000032300000000, -0.0000055400000000,  0.0007720900000000 ]  - [  -0.0000006000000000, -0.0000005500000000,  0.0013296500000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [  -0.0875691500000000, -0.0505580700000000, -0.1335772700000000 ]  - [  -0.0003235500000000, -0.0009561400000000, -0.0204739600000000 ]  - [  -0.0009898200000000,  0.0001978700000000, -0.0204739600000000 ]  - [  -0.0021565200000000, -0.0055012600000000,  0.0087765600000000 ]  - [  -0.0011014600000000, -0.0006359300000000, -0.0011987200000000 ]  - [   0.0005754000000000,  0.0003322100000000, -0.0043251800000000 ]  - [  -0.0003679500000000, -0.0002124400000000,  0.0057893700000000 ]  - [  -0.0058424900000000,  0.0008830300000000,  0.0087765600000000 ]  - [   0.0007416000000000,  0.0004281600000000,  0.0033798800000000 ]  - [  -0.0000017100000000, -0.0008959300000000,  0.0034323400000000 ]  - [  -0.0007767500000000,  0.0004464900000000,  0.0034323400000000 ]  - [   0.0002334400000000,  0.0002697600000000,  0.0019097300000000 ]  - [  -0.0010394300000000, -0.0006001200000000,  0.0023509700000000 ]  - [  -0.0000008300000000, -0.0000004800000000,  0.0054144300000000 ]  - [   0.0290809700000000,  0.0167899000000000,  0.0208974400000000 ]  - [   0.0003503400000000,  0.0000672800000000,  0.0019097300000000 ]  - [   0.0006970900000000,  0.0004024700000000,  0.0033691500000000 ]  - [   0.0000131800000000, -0.0007678300000000,  0.0034159000000000 ]  - [  -0.0006583700000000,  0.0003953300000000,  0.0034159000000000 ]  - [  -0.0005490100000000,  0.0003149000000000,  0.0033588900000000 ]  - [   0.0005535800000000,  0.0003196100000000,  0.0033607900000000 ]  - [  -0.0006322700000000, -0.0003650400000000,  0.0050000200000000 ]  - [  -0.0000102900000000, -0.0000059400000000,  0.0057243800000000 ]  - [  -0.0000017900000000, -0.0006329100000000,  0.0033588900000000 ]  - [   0.0054995700000000,  0.0031751800000000, -0.0066034000000000 ]  - [   0.0696770500000000,  0.0402280700000000,  0.1008789500000000 ]  - [  -0.0001255800000000, -0.0000725100000000, -0.0006442000000000 ]  - [   0.0000418700000000,  0.0000241700000000, -0.0069544400000000 ]  - [   0.0000017100000000,  0.0000009900000000, -0.0070717500000000 ]  - [  -0.0000587500000000, -0.0000339200000000, -0.0071506600000000 ]  - [  -0.0007115700000000, -0.0004108300000000, -0.0049178900000000 ]  - [  -0.0002849000000000, -0.0001644900000000,  0.0189167100000000 ]  - [   0.0006148200000000,  0.0003549700000000,  0.0093674800000000 ]  - [  -0.0052662300000000, -0.0030404600000000,  0.0186965300000000 ]  - [  -0.0000061800000000, -0.0000035700000000, -0.0060374100000000 ]  - [   0.0004000100000000,  0.0002309400000000, -0.0084149500000000 ]  - [  -0.0000042400000000, -0.0000024500000000, -0.0050416000000000 ]  - [  -0.0000033800000000, -0.0000019500000000, -0.0062024900000000 ]  - [   0.0000016000000000,  0.0000009300000000, -0.0058450600000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]  forces:  - [   0.0870188300000000,  0.0502403400000000,  0.1338221700000000 ]  - [   0.0001621000000000,  0.0006113400000000,  0.0204316100000000 ]  - [   0.0006104800000000, -0.0001652900000000,  0.0204316100000000 ]  - [   0.0022773100000000,  0.0055504800000000, -0.0089687500000000 ]  - [   0.0009999700000000,  0.0005773300000000,  0.0011810500000000 ]  - [  -0.0005722900000000, -0.0003304100000000,  0.0039980600000000 ]  - [   0.0003710500000000,  0.0002142300000000, -0.0055940500000000 ]  - [   0.0059455100000000, -0.0008030300000000, -0.0089687500000000 ]  - [  -0.0006213400000000, -0.0003587300000000, -0.0033023900000000 ]  - [   0.0000047300000000,  0.0007479900000000, -0.0033514600000000 ]  - [   0.0006501500000000, -0.0003699000000000, -0.0033514600000000 ]  - [  -0.0000955300000000, -0.0003430500000000, -0.0020256900000000 ]  - [   0.0009092900000000,  0.0005249800000000, -0.0024474200000000 ]  - [   0.0000060400000000,  0.0000034900000000, -0.0055373900000000 ]  - [  -0.0285127400000000, -0.0164618400000000, -0.0202243300000000 ]  - [  -0.0003448600000000,  0.0000888000000000, -0.0020256900000000 ]  - [  -0.0005804700000000, -0.0003351300000000, -0.0033198500000000 ]  - [  -0.0000107600000000,  0.0006476500000000, -0.0033713400000000 ]  - [   0.0005555000000000, -0.0003331400000000, -0.0033713400000000 ]  - [   0.0006723500000000, -0.0003844100000000, -0.0033471000000000 ]  - [  -0.0006995900000000, -0.0004039100000000, -0.0033581600000000 ]  - [   0.0006365400000000,  0.0003675100000000, -0.0052121000000000 ]  - [   0.0000093900000000,  0.0000054200000000, -0.0054636000000000 ]  - [   0.0000032700000000,  0.0007744800000000, -0.0033471000000000 ]  - [  -0.0055386400000000, -0.0031977400000000,  0.0065005700000000 ]  - [  -0.0685565400000000, -0.0395811300000000, -0.1011859800000000 ]  - [   0.0001249500000000,  0.0000721400000000,  0.0006715300000000 ]  - [  -0.0000363000000000, -0.0000209600000000,  0.0070079300000000 ]  - [   0.0000076600000000,  0.0000044200000000,  0.0069859800000000 ]  - [   0.0000654200000000,  0.0000377700000000,  0.0072370800000000 ]  - [   0.0007191100000000,  0.0004151800000000,  0.0049177600000000 ]  - [   0.0002794800000000,  0.0001613600000000, -0.0194436600000000 ]  - [  -0.0009039000000000, -0.0005218700000000, -0.0093281200000000 ]  - [   0.0048291500000000,  0.0027881100000000, -0.0181233200000000 ]  - [   0.0000054400000000,  0.0000031400000000,  0.0056087400000000 ]  - [  -0.0003958400000000, -0.0002285400000000,  0.0088522200000000 ]  - [   0.0000034700000000,  0.0000020000000000,  0.0050284500000000 ]  - [   0.0000019800000000,  0.0000011500000000,  0.0057351500000000 ]  - [  -0.0000003800000000, -0.0000002200000000,  0.0062591100000000 ]- atom:    6  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0018159600000000, -0.0039770800000000,  0.0005442900000000 ]  - [   0.0086984600000000, -0.0000759800000000, -0.0000663200000000 ]  - [   0.0016937700000000,  0.0040403300000000, -0.0006057300000000 ]  - [  -0.0001183600000000,  0.0000682300000000,  0.0003453700000000 ]  - [  -0.0002191400000000, -0.0001250400000000, -0.0003879600000000 ]  - [  -0.0557244200000000, -0.0000422200000000,  0.0006144700000000 ]  - [  -0.0000028300000000,  0.0000002000000000,  0.0000858100000000 ]  - [  -0.0000017900000000,  0.0000494000000000, -0.0000201700000000 ]  - [  -0.0003014800000000,  0.0005812100000000, -0.0006131800000000 ]  - [  -0.0013152400000000, -0.0000608600000000,  0.0000308800000000 ]  - [  -0.0004091300000000, -0.0005268500000000,  0.0006602100000000 ]  - [   0.0065192700000000, -0.0093168000000000, -0.0286934200000000 ]  - [   0.0064269200000000,  0.0093824100000000,  0.0288960500000000 ]  - [  -0.0001047400000000, -0.0000009300000000, -0.0000543200000000 ]  - [   0.0098910700000000, -0.0000744300000000,  0.0000793900000000 ]  - [  -0.0097201200000000,  0.0001015800000000, -0.0001090800000000 ]  - [   0.0000542700000000,  0.0000291600000000,  0.0000119800000000 ]  - [   0.0000020400000000, -0.0000486400000000,  0.0000105400000000 ]  - [  -0.0000425000000000,  0.0000234400000000,  0.0000089100000000 ]  - [   0.0000691600000000, -0.0000365700000000,  0.0000206900000000 ]  - [  -0.0000548000000000, -0.0000335800000000,  0.0000084300000000 ]  - [  -0.0001050000000000, -0.0000000300000000, -0.0001033200000000 ]  - [  -0.0000639800000000, -0.0000007300000000,  0.0001102600000000 ]  - [   0.0000044200000000,  0.0000699900000000,  0.0000132200000000 ]  - [   0.0005178800000000, -0.0000027000000000, -0.0000261700000000 ]  - [  -0.0022617700000000,  0.0000250200000000,  0.0000484000000000 ]  - [   0.0512030800000000,  0.0000083600000000, -0.0009404100000000 ]  - [   0.0010790800000000,  0.0000034700000000,  0.0000346600000000 ]  - [  -0.0000238700000000,  0.0000017800000000, -0.0000332500000000 ]  - [   0.0000031900000000,  0.0000036400000000,  0.0000525400000000 ]  - [  -0.0000507900000000, -0.0000001500000000,  0.0000090400000000 ]  - [   0.0006850900000000, -0.0000037900000000, -0.0001366900000000 ]  - [  -0.0000810300000000, -0.0000020000000000,  0.0002504000000000 ]  - [  -0.0149985200000000, -0.0000510600000000, -0.0000350500000000 ]  - [  -0.0034673100000000, -0.0000053800000000, -0.0002023400000000 ]  - [   0.0005313000000000, -0.0000021800000000,  0.0002014900000000 ]  - [  -0.0001251800000000, -0.0000008500000000, -0.0000005200000000 ]  - [  -0.0000024100000000, -0.0000006400000000, -0.0002257400000000 ]  - [  -0.0000005800000000,  0.0000002700000000,  0.0002166300000000 ]- atom:    6  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [  -0.0021154100000000, -0.0012213300000000, -0.0041245100000000 ]  - [   0.0000000000000000,  0.0024426600000000, -0.0041245100000000 ]  - [   0.0021154100000000, -0.0012213300000000, -0.0041245100000000 ]  - [  -0.0023144900000000,  0.0013362700000000,  0.0056752300000000 ]  - [   0.0023144900000000,  0.0013362700000000,  0.0056752300000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.5079220300000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0085471000000000 ]  - [   0.0000000000000000, -0.0026725400000000,  0.0056752300000000 ]  - [   0.0006234500000000,  0.0003599500000000,  0.0051334000000000 ]  - [   0.0000000000000000, -0.0007199000000000,  0.0051334000000000 ]  - [  -0.0006234500000000,  0.0003599500000000,  0.0051334000000000 ]  - [  -0.0160262100000000,  0.0092527400000000,  0.0207071300000000 ]  - [   0.0160262100000000,  0.0092527400000000,  0.0207071300000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0096837000000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0282960300000000 ]  - [   0.0000000000000000, -0.0185054800000000,  0.0207071300000000 ]  - [   0.0010104700000000,  0.0005833900000000,  0.0054853400000000 ]  - [   0.0000000000000000, -0.0011667800000000,  0.0054853400000000 ]  - [  -0.0010104700000000,  0.0005833900000000,  0.0054853400000000 ]  - [  -0.0010203900000000,  0.0005891200000000,  0.0056075900000000 ]  - [   0.0010203900000000,  0.0005891200000000,  0.0056075900000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0096411900000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0088742900000000 ]  - [   0.0000000000000000, -0.0011782500000000,  0.0056075900000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0103877000000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0309482700000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.3708195700000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0117923300000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0119682900000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0112963000000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0085538100000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0361700800000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0061680200000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0386648800000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0117392900000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0074116600000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0081099000000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0103163400000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0096632500000000 ]- atom:    6  displacement:    [   0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]  forces:  - [   0.0022528100000000,  0.0013006600000000,  0.0041836700000000 ]  - [   0.0000000000000000, -0.0026013200000000,  0.0041836700000000 ]  - [  -0.0022528100000000,  0.0013006600000000,  0.0041836700000000 ]  - [   0.0024420600000000, -0.0014099200000000, -0.0057259300000000 ]  - [  -0.0024420600000000, -0.0014099200000000, -0.0057259300000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.4849999400000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0083198800000000 ]  - [   0.0000000000000000,  0.0028198500000000, -0.0057259300000000 ]  - [  -0.0005081900000000, -0.0002934000000000, -0.0050778200000000 ]  - [   0.0000000000000000,  0.0005868100000000, -0.0050778200000000 ]  - [   0.0005081900000000, -0.0002934000000000, -0.0050778200000000 ]  - [   0.0158495900000000, -0.0091507700000000, -0.0204522700000000 ]  - [  -0.0158495900000000, -0.0091507700000000, -0.0204522700000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0098400200000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0285064700000000 ]  - [   0.0000000000000000,  0.0183015300000000, -0.0204522700000000 ]  - [  -0.0009087800000000, -0.0005246800000000, -0.0054576900000000 ]  - [   0.0000000000000000,  0.0010493700000000, -0.0054576900000000 ]  - [   0.0009087800000000, -0.0005246800000000, -0.0054576900000000 ]  - [   0.0011453200000000, -0.0006612500000000, -0.0055833500000000 ]  - [  -0.0011453200000000, -0.0006612500000000, -0.0055833500000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0099056800000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0086020600000000 ]  - [   0.0000000000000000,  0.0013225000000000, -0.0055833500000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0103100400000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0312476500000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.3466355100000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0118538500000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0118987900000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0113813700000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0085736600000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0390987300000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0065876400000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0386173400000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0113049100000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0068668600000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0081057800000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0098584800000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0100929900000000 ]- atom:   25  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0025049400000000, -0.0026079800000000,  0.0054948800000000 ]  - [   0.0070411800000000, -0.0000598500000000, -0.0000394300000000 ]  - [   0.0024076900000000,  0.0026861700000000, -0.0055451200000000 ]  - [   0.1997438700000000, -0.0865655200000000, -0.0665095300000000 ]  - [   0.2103635400000000,  0.0939770100000000,  0.0718474900000000 ]  - [   0.0005170400000000, -0.0000016100000000, -0.0001097600000000 ]  - [  -0.0022721300000000,  0.0000631900000000,  0.0002142300000000 ]  - [   0.0487562300000000,  0.0009609600000000, -0.0002907300000000 ]  - [   0.0000443500000000,  0.0000226800000000,  0.0000379000000000 ]  - [   0.0000010300000000, -0.0000572200000000,  0.0000413400000000 ]  - [  -0.0000607100000000,  0.0000341500000000,  0.0000425000000000 ]  - [   0.0000249800000000, -0.0000258400000000, -0.0000612900000000 ]  - [  -0.0000674000000000, -0.0000270800000000,  0.0000150000000000 ]  - [  -0.0000281100000000,  0.0000002200000000, -0.0000457300000000 ]  - [   0.0010801300000000,  0.0000004100000000,  0.0000587300000000 ]  - [  -0.0000202700000000,  0.0000621500000000, -0.0000271400000000 ]  - [  -0.0007093100000000, -0.0007425900000000, -0.0000790100000000 ]  - [   0.0005747600000000, -0.0000654900000000,  0.0000404900000000 ]  - [  -0.0008469100000000,  0.0008206200000000,  0.0001687100000000 ]  - [  -0.0000050300000000,  0.0000045600000000,  0.0000873500000000 ]  - [  -0.0001293900000000, -0.0000736300000000, -0.0000366000000000 ]  - [   0.0512078400000000,  0.0000810700000000,  0.0009297400000000 ]  - [   0.0000011800000000, -0.0000003700000000,  0.0001490900000000 ]  - [   0.0000000300000000,  0.0000629100000000,  0.0000258700000000 ]  - [  -0.5742227900000000, -0.0085568400000000, -0.0062763600000000 ]  - [  -0.0098936400000000, -0.0000118400000000,  0.0000084700000000 ]  - [   0.0000751100000000,  0.0000025000000000, -0.0000359300000000 ]  - [  -0.0000051800000000,  0.0000011300000000, -0.0000047300000000 ]  - [   0.0000859900000000,  0.0000008500000000, -0.0000557400000000 ]  - [   0.0005540600000000, -0.0000072500000000, -0.0001182900000000 ]  - [   0.0283195900000000,  0.0001428300000000, -0.0000571000000000 ]  - [   0.0190981300000000,  0.0000298400000000, -0.0002058900000000 ]  - [   0.0141641300000000, -0.0001520600000000,  0.0004220700000000 ]  - [   0.0010464400000000,  0.0000015500000000,  0.0000021900000000 ]  - [  -0.0000032000000000, -0.0000006500000000, -0.0002298300000000 ]  - [   0.0000042600000000,  0.0000004600000000,  0.0002097200000000 ]  - [  -0.0000097300000000, -0.0000004100000000, -0.0000191800000000 ]  - [   0.0006606500000000, -0.0000000800000000, -0.0002364600000000 ]  - [  -0.0000033600000000,  0.0000010400000000,  0.0001881100000000 ]- atom:   25  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [   0.0006798600000000,  0.0003925200000000, -0.0065839500000000 ]  - [   0.0000000000000000, -0.0007850300000000, -0.0065839500000000 ]  - [  -0.0006798600000000,  0.0003925200000000, -0.0065839500000000 ]  - [  -0.0732390200000000,  0.0422845700000000,  0.1007020100000000 ]  - [   0.0732390200000000,  0.0422845700000000,  0.1007020100000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0105010500000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0312319500000000 ]  - [   0.0000000000000000, -0.0845691400000000,  0.1007020100000000 ]  - [  -0.0012301900000000, -0.0007102500000000, -0.0070216600000000 ]  - [   0.0000000000000000,  0.0014205000000000, -0.0070216600000000 ]  - [   0.0012301900000000, -0.0007102500000000, -0.0070216600000000 ]  - [   0.0012096800000000, -0.0006984100000000, -0.0070221400000000 ]  - [  -0.0012096800000000, -0.0006984100000000, -0.0070221400000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0120152500000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0117871500000000 ]  - [   0.0000000000000000,  0.0013968200000000, -0.0070221400000000 ]  - [   0.0003367400000000,  0.0001944200000000, -0.0006688100000000 ]  - [   0.0000000000000000, -0.0003888300000000, -0.0006688100000000 ]  - [  -0.0003367400000000,  0.0001944200000000, -0.0006688100000000 ]  - [   0.0018951400000000, -0.0010941600000000, -0.0071781900000000 ]  - [  -0.0018951400000000, -0.0010941600000000, -0.0071781900000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.3462755400000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0112163500000000 ]  - [   0.0000000000000000,  0.0021883200000000, -0.0071781900000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.6415070000000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0238239900000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0143244400000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0147463900000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0143060300000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0098634300000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0462260200000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0092947200000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0186334600000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0111317100000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0125554600000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0130086200000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0106600900000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0319935600000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0117154800000000 ]- atom:   25  displacement:    [   0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]  forces:  - [  -0.0005190300000000, -0.0002996600000000,  0.0065357300000000 ]  - [   0.0000000000000000,  0.0005993200000000,  0.0065357300000000 ]  - [   0.0005190300000000, -0.0002996600000000,  0.0065357300000000 ]  - [   0.0722953800000000, -0.0417397600000000, -0.1013744600000000 ]  - [  -0.0722953800000000, -0.0417397600000000, -0.1013744600000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0102062200000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0309675700000000 ]  - [   0.0000000000000000,  0.0834795200000000, -0.1013744600000000 ]  - [   0.0013275500000000,  0.0007664600000000,  0.0070596700000000 ]  - [   0.0000000000000000, -0.0015329200000000,  0.0070596700000000 ]  - [  -0.0013275500000000,  0.0007664600000000,  0.0070596700000000 ]  - [  -0.0011049500000000,  0.0006379400000000,  0.0069341100000000 ]  - [   0.0011049500000000,  0.0006379400000000,  0.0069341100000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0118360500000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0118694200000000 ]  - [   0.0000000000000000, -0.0012758800000000,  0.0069341100000000 ]  - [  -0.0002334500000000, -0.0001347800000000,  0.0006739500000000 ]  - [   0.0000000000000000,  0.0002695700000000,  0.0006739500000000 ]  - [   0.0002334500000000, -0.0001347800000000,  0.0006739500000000 ]  - [  -0.0017636700000000,  0.0010182500000000,  0.0071917100000000 ]  - [   0.0017636700000000,  0.0010182500000000,  0.0071917100000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.3711929800000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0114326200000000 ]  - [   0.0000000000000000, -0.0020365100000000,  0.0071917100000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.6683233100000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0235368800000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0143112100000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0146524100000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0143294100000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0098965200000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0464258800000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0098118100000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0187352900000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0110629600000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0129479500000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0125147800000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0106369300000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0325538000000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0112687600000000 ]- atom:   31  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0001654400000000,  0.0003092400000000, -0.0007237700000000 ]  - [  -0.0007035300000000, -0.0000763500000000, -0.0000090400000000 ]  - [  -0.0003041800000000, -0.0002321800000000,  0.0007041300000000 ]  - [   0.0011491000000000, -0.0003598100000000,  0.0051259600000000 ]  - [   0.0008459300000000,  0.0001827200000000, -0.0049657700000000 ]  - [  -0.0000503900000000, -0.0000060600000000, -0.0001334600000000 ]  - [  -0.0150025700000000, -0.0000961200000000,  0.0001275500000000 ]  - [   0.0005288300000000,  0.0000650400000000, -0.0000718000000000 ]  - [   0.0000567600000000,  0.0000337300000000,  0.0000338000000000 ]  - [   0.0000016600000000, -0.0000770100000000,  0.0000447100000000 ]  - [  -0.0000482200000000,  0.0000301400000000,  0.0000393000000000 ]  - [   0.0000567600000000, -0.0000337300000000, -0.0000338000000000 ]  - [  -0.0000482200000000, -0.0000301400000000, -0.0000393000000000 ]  - [  -0.0001269200000000,  0.0000034300000000, -0.0000683800000000 ]  - [  -0.0001269200000000, -0.0000034300000000,  0.0000683800000000 ]  - [   0.0000016600000000,  0.0000770100000000, -0.0000447100000000 ]  - [   0.0011491000000000,  0.0003598100000000, -0.0051259600000000 ]  - [   0.0005288300000000, -0.0000650400000000,  0.0000718000000000 ]  - [   0.0008459300000000, -0.0001827200000000,  0.0049657700000000 ]  - [  -0.0001654400000000, -0.0003092400000000,  0.0007237700000000 ]  - [  -0.0003041800000000,  0.0002321800000000, -0.0007041300000000 ]  - [  -0.0150025700000000,  0.0000961200000000, -0.0001275500000000 ]  - [  -0.0000503900000000,  0.0000060600000000,  0.0001334600000000 ]  - [  -0.0007035300000000,  0.0000763500000000,  0.0000090400000000 ]  - [   0.0283263800000000, -0.0001245600000000,  0.0001460500000000 ]  - [   0.0010466200000000,  0.0000036400000000,  0.0000364800000000 ]  - [  -0.0000134800000000, -0.0000003200000000, -0.0000215500000000 ]  - [  -0.0000134800000000,  0.0000003200000000,  0.0000215500000000 ]  - [   0.0010466200000000, -0.0000036400000000, -0.0000364800000000 ]  - [   0.0283263800000000,  0.0001245600000000, -0.0001460500000000 ]  - [  -0.0323593500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0022643900000000,  0.0000027800000000, -0.0002169200000000 ]  - [   0.0030173600000000,  0.0000214300000000,  0.0002754800000000 ]  - [  -0.0001127100000000,  0.0000013100000000,  0.0000081700000000 ]  - [  -0.0000011400000000,  0.0000004200000000, -0.0002210000000000 ]  - [  -0.0000011400000000, -0.0000004200000000,  0.0002210000000000 ]  - [  -0.0001127100000000, -0.0000013100000000, -0.0000081700000000 ]  - [   0.0030173600000000, -0.0000214300000000, -0.0002754800000000 ]  - [  -0.0022643900000000, -0.0000027800000000,  0.0002169200000000 ]- atom:   31  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [  -0.0004603200000000, -0.0002657700000000, -0.0049345200000000 ]  - [   0.0000000000000000,  0.0005315300000000, -0.0049345200000000 ]  - [   0.0004603200000000, -0.0002657700000000, -0.0049345200000000 ]  - [   0.0037406600000000, -0.0021596700000000,  0.0186783700000000 ]  - [  -0.0037406600000000, -0.0021596700000000,  0.0186783700000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0086963200000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0387272200000000 ]  - [   0.0000000000000000,  0.0043193400000000,  0.0186783700000000 ]  - [  -0.0008913500000000, -0.0005146200000000, -0.0050056600000000 ]  - [   0.0000000000000000,  0.0010292400000000, -0.0050056600000000 ]  - [   0.0008913500000000, -0.0005146200000000, -0.0050056600000000 ]  - [   0.0009898000000000, -0.0005714600000000, -0.0050669700000000 ]  - [  -0.0009898000000000, -0.0005714600000000, -0.0050669700000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0081631300000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0080435100000000 ]  - [   0.0000000000000000,  0.0011429200000000, -0.0050669700000000 ]  - [  -0.0032674900000000, -0.0018864900000000,  0.0181388600000000 ]  - [   0.0000000000000000,  0.0037729700000000,  0.0181388600000000 ]  - [   0.0032674900000000, -0.0018864900000000,  0.0181388600000000 ]  - [   0.0005780500000000, -0.0003337400000000, -0.0049002200000000 ]  - [  -0.0005780500000000, -0.0003337400000000, -0.0049002200000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0385515100000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0084303500000000 ]  - [   0.0000000000000000,  0.0006674800000000, -0.0049002200000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0464719500000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0111422700000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0106340300000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0106653300000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0110530400000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0461848600000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.1064104700000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0143493700000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0002610600000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0074368000000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0087742500000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0092181700000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0074160100000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0006977600000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0146618200000000 ]- atom:   32  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0000665400000000,  0.0078243500000000, -0.0002901000000000 ]  - [  -0.0135501700000000, -0.0000453700000000,  0.0000021900000000 ]  - [  -0.0002061100000000, -0.0076702800000000,  0.0002781900000000 ]  - [  -0.0003350000000000,  0.0003713100000000, -0.0008547800000000 ]  - [  -0.0005934900000000, -0.0004887900000000,  0.0006597000000000 ]  - [   0.0006858700000000,  0.0000007600000000, -0.0002002300000000 ]  - [  -0.0000803000000000,  0.0000000700000000,  0.0001256900000000 ]  - [   0.0002804500000000,  0.0000547500000000, -0.0000120100000000 ]  - [   0.0000460000000000,  0.0000305800000000,  0.0000307700000000 ]  - [  -0.0000088600000000, -0.0000565000000000,  0.0000357000000000 ]  - [  -0.0000528400000000,  0.0000245200000000,  0.0000371300000000 ]  - [   0.0002378600000000, -0.0002280200000000, -0.0004240300000000 ]  - [   0.0001491700000000,  0.0001800100000000,  0.0003709600000000 ]  - [  -0.0000011000000000,  0.0000013200000000, -0.0000609100000000 ]  - [   0.0005309100000000,  0.0000319400000000,  0.0000134500000000 ]  - [  -0.0001595600000000,  0.0000407700000000, -0.0000229500000000 ]  - [   0.0001092500000000,  0.0000671300000000,  0.0000134500000000 ]  - [  -0.0000096300000000, -0.0000507900000000,  0.0000192900000000 ]  - [   0.0000150400000000, -0.0000155800000000,  0.0000223100000000 ]  - [   0.0000618700000000, -0.0000351900000000,  0.0000154100000000 ]  - [  -0.0000520900000000, -0.0000278100000000,  0.0000197700000000 ]  - [  -0.0034673600000000,  0.0000061600000000, -0.0001200300000000 ]  - [   0.0000001500000000,  0.0000017000000000,  0.0001402500000000 ]  - [  -0.0000016200000000,  0.0000623400000000,  0.0000169200000000 ]  - [   0.0191019900000000, -0.0000634800000000, -0.0000972000000000 ]  - [   0.0141654300000000, -0.0002977200000000,  0.0001613500000000 ]  - [   0.0006580800000000, -0.0000039400000000, -0.0000842600000000 ]  - [   0.0000063400000000, -0.0000016200000000,  0.0000262600000000 ]  - [  -0.0000026000000000,  0.0000009300000000, -0.0000536800000000 ]  - [  -0.0000024900000000,  0.0000028400000000,  0.0000371600000000 ]  - [  -0.0022638700000000,  0.0000061200000000,  0.0000095200000000 ]  - [  -0.0342188200000000,  0.0000995700000000,  0.0000219500000000 ]  - [   0.0160313000000000,  0.0001348200000000,  0.0001314600000000 ]  - [   0.0030180600000000,  0.0000417200000000,  0.0000625300000000 ]  - [  -0.0000305200000000,  0.0000003200000000, -0.0002198800000000 ]  - [   0.0000372000000000,  0.0000006700000000,  0.0002279900000000 ]  - [  -0.0000006200000000,  0.0000000000000000, -0.0000093500000000 ]  - [  -0.0000304600000000, -0.0000003700000000, -0.0002326700000000 ]  - [  -0.0000009100000000,  0.0000007800000000,  0.0002026800000000 ]- atom:   32  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [   0.0028354800000000,  0.0016370700000000,  0.0191988100000000 ]  - [   0.0000000000000000, -0.0032741300000000,  0.0191988100000000 ]  - [  -0.0028354800000000,  0.0016370700000000,  0.0191988100000000 ]  - [  -0.0042658000000000,  0.0024628600000000,  0.0091128800000000 ]  - [   0.0042658000000000,  0.0024628600000000,  0.0091128800000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0388306600000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0063172800000000 ]  - [   0.0000000000000000, -0.0049257200000000,  0.0091128800000000 ]  - [  -0.0009516500000000, -0.0005494400000000, -0.0059413700000000 ]  - [   0.0000000000000000,  0.0010988700000000, -0.0059413700000000 ]  - [   0.0009516500000000, -0.0005494400000000, -0.0059413700000000 ]  - [   0.0039641800000000, -0.0022887200000000, -0.0086696800000000 ]  - [  -0.0039641800000000, -0.0022887200000000, -0.0086696800000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0101514700000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0072728300000000 ]  - [   0.0000000000000000,  0.0045774400000000, -0.0086696800000000 ]  - [  -0.0007548600000000, -0.0004358200000000, -0.0058198300000000 ]  - [   0.0000000000000000,  0.0008716300000000, -0.0058198300000000 ]  - [   0.0007548600000000, -0.0004358200000000, -0.0058198300000000 ]  - [   0.0011820200000000, -0.0006824400000000, -0.0060325400000000 ]  - [  -0.0011820200000000, -0.0006824400000000, -0.0060325400000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0116602200000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0097256100000000 ]  - [   0.0000000000000000,  0.0013648800000000, -0.0060325400000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0094758100000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0188392800000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0324723500000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0128044200000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0127247900000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0115194400000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0144515500000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.1159899200000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0215706700000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0005200200000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0108670300000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0079139400000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0089987200000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0108534300000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0110447200000000 ]- atom:   32  displacement:    [   0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]  forces:  - [  -0.0027263400000000, -0.0015740500000000, -0.0191701600000000 ]  - [   0.0000000000000000,  0.0031481100000000, -0.0191701600000000 ]  - [   0.0027263400000000, -0.0015740500000000, -0.0191701600000000 ]  - [   0.0047270500000000, -0.0027291600000000, -0.0095777500000000 ]  - [  -0.0047270500000000, -0.0027291600000000, -0.0095777500000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0364684800000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0065261000000000 ]  - [   0.0000000000000000,  0.0054583300000000, -0.0095777500000000 ]  - [   0.0010548700000000,  0.0006090300000000,  0.0059906700000000 ]  - [   0.0000000000000000, -0.0012180500000000,  0.0059906700000000 ]  - [  -0.0010548700000000,  0.0006090300000000,  0.0059906700000000 ]  - [  -0.0038580200000000,  0.0022274300000000,  0.0085906800000000 ]  - [   0.0038580200000000,  0.0022274300000000,  0.0085906800000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0099563300000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0069485700000000 ]  - [   0.0000000000000000, -0.0044548500000000,  0.0085906800000000 ]  - [   0.0008424800000000,  0.0004864100000000,  0.0058239600000000 ]  - [   0.0000000000000000, -0.0009728200000000,  0.0058239600000000 ]  - [  -0.0008424800000000,  0.0004864100000000,  0.0058239600000000 ]  - [  -0.0010622500000000,  0.0006132900000000,  0.0060877100000000 ]  - [   0.0010622500000000,  0.0006132900000000,  0.0060877100000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0113269900000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0100591600000000 ]  - [   0.0000000000000000, -0.0012265800000000,  0.0060877100000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0096060200000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0184971600000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0321009000000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0127446700000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0127493400000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0114641800000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0145598300000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.1139865200000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0223173800000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0004311100000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0113138800000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0074542400000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0089977600000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0113166800000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0106115100000000 ]