# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6edb3774-5005-4b12-9647-edb9d30887e9/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 Sr4Al6TeO12 / I-43m (217) / materials id 9392](https://mdr.nims.go.jp/datasets/268b50ed-5401-4888-b6c9-ddfda18c5ceb)

## 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: "I-43m"  number: 217  Hall_symbol: "I -4 2 3"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -4.694072930000000,     4.694072930000000,     4.694072930000000 ] # a  - [     4.694072930000000,    -4.694072930000000,     4.694072930000000 ] # b  - [     4.694072930000000,     4.694072930000000,    -4.694072930000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.383775650000000,  0.687664220000000,  0.383775650000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.303888570000000,  0.616224350000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.696111430000000,  0.312335780000000,  0.696111430000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.303888570000000,  0.616224350000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.383775650000000,  0.383775650000000,  0.687664220000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.616224350000000,  0.000000000000000,  0.303888570000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.616224350000000,  0.303888570000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.312335780000000,  0.696111430000000,  0.696111430000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.687664220000000,  0.383775650000000,  0.383775650000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.696111430000000,  0.696111430000000,  0.312335780000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.616224350000000,  0.303888570000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.303888570000000,  0.000000000000000,  0.616224350000000 ]    mass: 15.999400  - symbol: Al # 13    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 14    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 15    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 26.981539  - symbol: Al # 16    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 26.981539  - symbol: Al # 17    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 26.981539  - symbol: Al # 18    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 26.981539  - symbol: Sr # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.408531140000000 ]    mass: 87.620000  - symbol: Sr # 20    coordinates: [  0.408531140000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000  - symbol: Sr # 21    coordinates: [  0.000000000000000,  0.408531140000000,  0.000000000000000 ]    mass: 87.620000  - symbol: Sr # 22    coordinates: [  0.591468860000000,  0.591468860000000,  0.591468860000000 ]    mass: 87.620000  - symbol: Te # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.106517305430958,     0.106517305430958 ] # a*  - [     0.106517305430958,     0.000000000000000,     0.106517305430958 ] # b*  - [     0.106517305430958,     0.106517305430958,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     9.388145860000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.388145860000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.388145860000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.343832110000000,  0.039943540000000,  0.343832110000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.460056460000000,  0.156167890000000,  0.843832110000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.156167890000000,  0.539943540000000,  0.156167890000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.656167890000000,  0.343832110000000,  0.960056460000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.343832110000000,  0.343832110000000,  0.039943540000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.843832110000000,  0.460056460000000,  0.156167890000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.460056460000000,  0.843832110000000,  0.156167890000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.539943540000000,  0.156167890000000,  0.156167890000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.039943540000000,  0.343832110000000,  0.343832110000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.156167890000000,  0.156167890000000,  0.539943540000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.343832110000000,  0.656167890000000,  0.960056460000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.156167890000000,  0.460056460000000,  0.843832110000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.843832110000000,  0.539943540000000,  0.843832110000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.960056460000000,  0.656167890000000,  0.343832110000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.656167890000000,  0.039943540000000,  0.656167890000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.156167890000000,  0.843832110000000,  0.460056460000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.843832110000000,  0.843832110000000,  0.539943540000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.343832110000000,  0.960056460000000,  0.656167890000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.960056460000000,  0.343832110000000,  0.656167890000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.039943540000000,  0.656167890000000,  0.656167890000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.539943540000000,  0.843832110000000,  0.843832110000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.656167890000000,  0.656167890000000,  0.039943540000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.843832110000000,  0.156167890000000,  0.460056460000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.656167890000000,  0.960056460000000,  0.343832110000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Al # 25    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 25  - symbol: Al # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 26  - symbol: Al # 27    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 27  - symbol: Al # 28    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 28  - symbol: Al # 29    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 29  - symbol: Al # 30    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 30  - symbol: Al # 31    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 25  - symbol: Al # 32    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 26  - symbol: Al # 33    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 27  - symbol: Al # 34    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 28  - symbol: Al # 35    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 29  - symbol: Al # 36    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 30  - symbol: Sr # 37    coordinates: [  0.204265570000000,  0.204265570000000,  0.795734430000000 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 38    coordinates: [  0.795734430000000,  0.204265570000000,  0.204265570000000 ]    mass: 87.620000    reduced_to: 38  - symbol: Sr # 39    coordinates: [  0.704265570000000,  0.295734430000000,  0.704265570000000 ]    mass: 87.620000    reduced_to: 39  - symbol: Sr # 40    coordinates: [  0.295734430000000,  0.295734430000000,  0.295734430000000 ]    mass: 87.620000    reduced_to: 40  - symbol: Sr # 41    coordinates: [  0.704265570000000,  0.704265570000000,  0.295734430000000 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 42    coordinates: [  0.295734430000000,  0.704265570000000,  0.704265570000000 ]    mass: 87.620000    reduced_to: 38  - symbol: Sr # 43    coordinates: [  0.204265570000000,  0.795734430000000,  0.204265570000000 ]    mass: 87.620000    reduced_to: 39  - symbol: Sr # 44    coordinates: [  0.795734430000000,  0.795734430000000,  0.795734430000000 ]    mass: 87.620000    reduced_to: 40  - symbol: Te # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 45  - symbol: Te # 46    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 45supercell:  lattice:  - [     9.388145860000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.388145860000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.388145860000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.343832110000000,  0.039943540000000,  0.343832110000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.460056460000000,  0.156167890000000,  0.843832110000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.156167890000000,  0.539943540000000,  0.156167890000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.656167890000000,  0.343832110000000,  0.960056460000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.343832110000000,  0.343832110000000,  0.039943540000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.843832110000000,  0.460056460000000,  0.156167890000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.460056460000000,  0.843832110000000,  0.156167890000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.539943540000000,  0.156167890000000,  0.156167890000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.039943540000000,  0.343832110000000,  0.343832110000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.156167890000000,  0.156167890000000,  0.539943540000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.343832110000000,  0.656167890000000,  0.960056460000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.156167890000000,  0.460056460000000,  0.843832110000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.843832110000000,  0.539943540000000,  0.843832110000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.960056460000000,  0.656167890000000,  0.343832110000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.656167890000000,  0.039943540000000,  0.656167890000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.156167890000000,  0.843832110000000,  0.460056460000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.843832110000000,  0.843832110000000,  0.539943540000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.343832110000000,  0.960056460000000,  0.656167890000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.960056460000000,  0.343832110000000,  0.656167890000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.039943540000000,  0.656167890000000,  0.656167890000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.539943540000000,  0.843832110000000,  0.843832110000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.656167890000000,  0.656167890000000,  0.039943540000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.843832110000000,  0.156167890000000,  0.460056460000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.656167890000000,  0.960056460000000,  0.343832110000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Al # 25    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 25  - symbol: Al # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 26  - symbol: Al # 27    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 27  - symbol: Al # 28    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 28  - symbol: Al # 29    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 29  - symbol: Al # 30    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 30  - symbol: Al # 31    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 25  - symbol: Al # 32    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 26  - symbol: Al # 33    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 27  - symbol: Al # 34    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 28  - symbol: Al # 35    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 29  - symbol: Al # 36    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 30  - symbol: Sr # 37    coordinates: [  0.204265570000000,  0.204265570000000,  0.795734430000000 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 38    coordinates: [  0.795734430000000,  0.204265570000000,  0.204265570000000 ]    mass: 87.620000    reduced_to: 38  - symbol: Sr # 39    coordinates: [  0.704265570000000,  0.295734430000000,  0.704265570000000 ]    mass: 87.620000    reduced_to: 39  - symbol: Sr # 40    coordinates: [  0.295734430000000,  0.295734430000000,  0.295734430000000 ]    mass: 87.620000    reduced_to: 40  - symbol: Sr # 41    coordinates: [  0.704265570000000,  0.704265570000000,  0.295734430000000 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 42    coordinates: [  0.295734430000000,  0.704265570000000,  0.704265570000000 ]    mass: 87.620000    reduced_to: 38  - symbol: Sr # 43    coordinates: [  0.204265570000000,  0.795734430000000,  0.204265570000000 ]    mass: 87.620000    reduced_to: 39  - symbol: Sr # 44    coordinates: [  0.795734430000000,  0.795734430000000,  0.795734430000000 ]    mass: 87.620000    reduced_to: 40  - symbol: Te # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 45  - symbol: Te # 46    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 45displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.2183565600000000,  0.0162747900000000,  0.1653438200000000 ]  - [  -0.0016120300000000,  0.0002850600000000, -0.0017767000000000 ]  - [  -0.0000624700000000,  0.0009693600000000,  0.0008873700000000 ]  - [   0.0011765100000000,  0.0017831900000000, -0.0017104400000000 ]  - [  -0.0025611200000000,  0.0012405600000000,  0.0001817200000000 ]  - [   0.0015428600000000,  0.0003985500000000,  0.0005446000000000 ]  - [  -0.0010084700000000, -0.0090375300000000, -0.0086974900000000 ]  - [   0.0083115500000000,  0.0090697500000000, -0.0148430700000000 ]  - [   0.0017060200000000, -0.0014640100000000,  0.0012340100000000 ]  - [   0.0096503400000000, -0.0086621000000000, -0.0148920300000000 ]  - [  -0.0016452900000000, -0.0010049300000000, -0.0008706300000000 ]  - [  -0.0005775900000000, -0.0003069200000000, -0.0005478100000000 ]  - [   0.0012414100000000,  0.0000902800000000, -0.0009759600000000 ]  - [   0.0024943000000000,  0.0006890600000000,  0.0010024200000000 ]  - [   0.0010380100000000,  0.0002206600000000,  0.0020325600000000 ]  - [   0.0096526900000000,  0.0147040600000000, -0.0085991200000000 ]  - [   0.0039815000000000, -0.0013002800000000,  0.0014581900000000 ]  - [  -0.0055495600000000,  0.0000942300000000, -0.0007524200000000 ]  - [   0.0022375400000000, -0.0013238900000000, -0.0009437100000000 ]  - [   0.0011984700000000,  0.0013237900000000, -0.0017788800000000 ]  - [  -0.0000322500000000, -0.0003343100000000, -0.0013025500000000 ]  - [   0.0011715300000000, -0.0009434100000000, -0.0009161900000000 ]  - [   0.0043481600000000,  0.0017745800000000,  0.0015460800000000 ]  - [   0.0174669100000000, -0.0052408200000000,  0.0007075900000000 ]  - [  -0.0014370700000000,  0.0002273900000000, -0.0011549300000000 ]  - [   0.1172736200000000, -0.0241335000000000, -0.0587870900000000 ]  - [   0.0583456300000000,  0.0139536200000000, -0.0572867900000000 ]  - [   0.0015507500000000,  0.0000870200000000, -0.0005216200000000 ]  - [   0.0031860900000000, -0.0042220500000000,  0.0054888600000000 ]  - [  -0.0074467300000000,  0.0030513600000000, -0.0015261300000000 ]  - [   0.0017095100000000,  0.0005406000000000, -0.0002592300000000 ]  - [  -0.0004189500000000,  0.0001791600000000,  0.0012414400000000 ]  - [  -0.0015949800000000, -0.0003341200000000,  0.0002971400000000 ]  - [  -0.0068490600000000, -0.0013652700000000, -0.0068883100000000 ]  - [  -0.0068736600000000, -0.0021597200000000,  0.0007826700000000 ]  - [  -0.0000249000000000,  0.0024283600000000,  0.0035649200000000 ]  - [   0.0020814800000000,  0.0005467700000000,  0.0029420100000000 ]  - [  -0.0052816200000000, -0.0023409800000000,  0.0000264100000000 ]  - [  -0.0015455300000000, -0.0007224200000000,  0.0001374100000000 ]  - [   0.0086964400000000, -0.0030674300000000, -0.0018159000000000 ]  - [  -0.0027597900000000,  0.0038449100000000, -0.0000538900000000 ]  - [   0.0021291000000000, -0.0006188900000000,  0.0017332500000000 ]  - [   0.0041193900000000, -0.0057440600000000, -0.0055782800000000 ]  - [  -0.0015012700000000,  0.0002106000000000,  0.0001369600000000 ]  - [   0.0020356300000000,  0.0002115400000000,  0.0009369200000000 ]  - [  -0.0012065300000000,  0.0001274000000000,  0.0002528000000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.2131266600000000, -0.0138537500000000, -0.1632795900000000 ]  - [   0.0015842600000000, -0.0002907400000000,  0.0017688600000000 ]  - [   0.0000698900000000, -0.0009550700000000, -0.0008829600000000 ]  - [  -0.0011821400000000, -0.0017716800000000,  0.0016868500000000 ]  - [   0.0025627800000000, -0.0012323000000000, -0.0001576400000000 ]  - [  -0.0015408200000000, -0.0004126800000000, -0.0005499800000000 ]  - [   0.0009300000000000,  0.0090371700000000,  0.0087059100000000 ]  - [  -0.0082469300000000, -0.0090026400000000,  0.0146913600000000 ]  - [  -0.0016652600000000,  0.0014673100000000, -0.0012431100000000 ]  - [  -0.0096550600000000,  0.0087390600000000,  0.0150813300000000 ]  - [   0.0016532200000000,  0.0009966500000000,  0.0008572700000000 ]  - [   0.0005783800000000,  0.0002854600000000,  0.0005492500000000 ]  - [  -0.0012342700000000, -0.0000730900000000,  0.0009819700000000 ]  - [  -0.0025071900000000, -0.0006908600000000, -0.0009956900000000 ]  - [  -0.0010543200000000, -0.0002074600000000, -0.0020268200000000 ]  - [  -0.0096580100000000, -0.0148294900000000,  0.0086743600000000 ]  - [  -0.0039617300000000,  0.0012982300000000, -0.0014300700000000 ]  - [   0.0055539300000000, -0.0000978700000000,  0.0006674400000000 ]  - [  -0.0022583200000000,  0.0013347900000000,  0.0009480500000000 ]  - [  -0.0011872400000000, -0.0013351100000000,  0.0017744100000000 ]  - [   0.0000540400000000,  0.0003348200000000,  0.0012945600000000 ]  - [  -0.0011818400000000,  0.0009440600000000,  0.0009322900000000 ]  - [  -0.0043406900000000, -0.0017686500000000, -0.0015541400000000 ]  - [  -0.0172692700000000,  0.0051481100000000, -0.0007143800000000 ]  - [   0.0014281800000000, -0.0002227100000000,  0.0011588400000000 ]  - [  -0.1117094600000000,  0.0223993800000000,  0.0545586100000000 ]  - [  -0.0588652200000000, -0.0145023400000000,  0.0594557200000000 ]  - [  -0.0015499800000000, -0.0000894200000000,  0.0005196400000000 ]  - [  -0.0031770900000000,  0.0042152300000000, -0.0054755700000000 ]  - [   0.0074397300000000, -0.0030604000000000,  0.0015208300000000 ]  - [  -0.0016580500000000, -0.0005207400000000,  0.0002720000000000 ]  - [   0.0004147700000000, -0.0001740700000000, -0.0012446500000000 ]  - [   0.0015962100000000,  0.0003344200000000, -0.0002977800000000 ]  - [   0.0068256300000000,  0.0013568000000000,  0.0068445600000000 ]  - [   0.0068644400000000,  0.0021593800000000, -0.0007785000000000 ]  - [   0.0000270200000000, -0.0024396800000000, -0.0035686400000000 ]  - [  -0.0021006500000000, -0.0005475200000000, -0.0029273900000000 ]  - [   0.0052796700000000,  0.0023108800000000, -0.0000295100000000 ]  - [   0.0015386000000000,  0.0007309900000000, -0.0001507000000000 ]  - [  -0.0086481400000000,  0.0030439300000000,  0.0018134300000000 ]  - [   0.0027523200000000, -0.0038330500000000,  0.0000719600000000 ]  - [  -0.0021315100000000,  0.0005911300000000, -0.0017484900000000 ]  - [  -0.0041830200000000,  0.0057250100000000,  0.0055522700000000 ]  - [   0.0015205300000000, -0.0001997800000000, -0.0001303500000000 ]  - [  -0.0020310400000000, -0.0002120400000000, -0.0009421100000000 ]  - [   0.0011969800000000, -0.0001296800000000, -0.0002536900000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [   0.0152815800000000, -0.0814400900000000,  0.0152815800000000 ]  - [  -0.0001469200000000, -0.0016047700000000, -0.0015534900000000 ]  - [  -0.0009733600000000,  0.0050063300000000, -0.0009733600000000 ]  - [   0.0009232800000000,  0.0011866800000000, -0.0008013100000000 ]  - [   0.0001758100000000,  0.0016801400000000, -0.0038207100000000 ]  - [  -0.0004122700000000,  0.0009974700000000, -0.0002972700000000 ]  - [  -0.0085754100000000,  0.0082749400000000,  0.0149307500000000 ]  - [   0.0086201500000000, -0.0009927200000000, -0.0086322100000000 ]  - [  -0.0038207100000000,  0.0016801400000000,  0.0001758100000000 ]  - [  -0.0086322100000000, -0.0009927200000000,  0.0086201500000000 ]  - [   0.0008675200000000,  0.0025070100000000,  0.0009961700000000 ]  - [  -0.0002972700000000,  0.0009974700000000, -0.0004122700000000 ]  - [   0.0000787000000000,  0.0008139200000000,  0.0000787000000000 ]  - [   0.0009961700000000,  0.0025070100000000,  0.0008675200000000 ]  - [  -0.0002152100000000, -0.0012573900000000, -0.0002152100000000 ]  - [   0.0149307500000000,  0.0082749400000000, -0.0085754100000000 ]  - [   0.0014391900000000, -0.0000368900000000, -0.0007624600000000 ]  - [  -0.0000978600000000, -0.0032006300000000, -0.0052224100000000 ]  - [  -0.0008013100000000,  0.0011866800000000,  0.0009232800000000 ]  - [   0.0008040100000000,  0.0022498100000000, -0.0016976000000000 ]  - [  -0.0007624600000000, -0.0000368900000000,  0.0014391900000000 ]  - [  -0.0016976000000000,  0.0022498100000000,  0.0008040100000000 ]  - [  -0.0015534900000000, -0.0016047700000000, -0.0001469200000000 ]  - [  -0.0052224100000000, -0.0032006300000000, -0.0000978600000000 ]  - [   0.0012101400000000, -0.0032695800000000,  0.0003430200000000 ]  - [  -0.0209172600000000,  0.0286148100000000,  0.0122110200000000 ]  - [   0.0122110200000000,  0.0286148100000000, -0.0209172600000000 ]  - [   0.0003430200000000, -0.0032695800000000,  0.0012101400000000 ]  - [  -0.0005325500000000, -0.0007728700000000,  0.0036390400000000 ]  - [   0.0036390400000000, -0.0007728700000000, -0.0005325500000000 ]  - [   0.0015055100000000,  0.0022551300000000,  0.0008109300000000 ]  - [  -0.0001510400000000, -0.0016890900000000,  0.0001497900000000 ]  - [   0.0001497900000000, -0.0016890900000000, -0.0001510400000000 ]  - [   0.0008109300000000,  0.0022551300000000,  0.0015055100000000 ]  - [  -0.0046002100000000, -0.0033591600000000,  0.0008836000000000 ]  - [   0.0008836000000000, -0.0033591600000000, -0.0046002100000000 ]  - [  -0.0001763000000000,  0.0009281600000000, -0.0009369400000000 ]  - [  -0.0009369400000000,  0.0009281600000000, -0.0001763000000000 ]  - [  -0.0001929200000000,  0.0005191400000000, -0.0001929200000000 ]  - [  -0.0010293800000000,  0.0186886300000000, -0.0010293800000000 ]  - [   0.0014377800000000, -0.0021840600000000,  0.0007179900000000 ]  - [   0.0007179900000000, -0.0021840600000000,  0.0014377800000000 ]  - [  -0.0067576100000000, -0.0071391100000000, -0.0067576100000000 ]  - [   0.0000483900000000, -0.0003354000000000,  0.0000483900000000 ]  - [   0.0003158800000000, -0.0014646400000000,  0.0003158800000000 ]  - [   0.0011124600000000,  0.0034398600000000,  0.0011124600000000 ]- atom:    1  displacement:    [   0.0000000000000000, -0.0100000000000000,  0.0000000000000000 ]  forces:  - [  -0.0148151400000000,  0.0794714700000000, -0.0148151400000000 ]  - [   0.0001420400000000,  0.0015902600000000,  0.0015468500000000 ]  - [   0.0009502700000000, -0.0049790600000000,  0.0009502700000000 ]  - [  -0.0009228500000000, -0.0011970600000000,  0.0007986000000000 ]  - [  -0.0001594600000000, -0.0016939800000000,  0.0037871100000000 ]  - [   0.0003987700000000, -0.0010077800000000,  0.0002950200000000 ]  - [   0.0086354000000000, -0.0082864400000000, -0.0150419200000000 ]  - [  -0.0085907900000000,  0.0009460100000000,  0.0086363500000000 ]  - [   0.0037871100000000, -0.0016939800000000, -0.0001594600000000 ]  - [   0.0086363500000000,  0.0009460100000000, -0.0085907900000000 ]  - [  -0.0008620800000000, -0.0024956200000000, -0.0010098600000000 ]  - [   0.0002950200000000, -0.0010077800000000,  0.0003987700000000 ]  - [  -0.0000865000000000, -0.0008004000000000, -0.0000865000000000 ]  - [  -0.0010098600000000, -0.0024956200000000, -0.0008620800000000 ]  - [   0.0002104600000000,  0.0012630100000000,  0.0002104600000000 ]  - [  -0.0150419200000000, -0.0082864400000000,  0.0086354000000000 ]  - [  -0.0014506200000000,  0.0000460500000000,  0.0007640900000000 ]  - [   0.0000951900000000,  0.0032291700000000,  0.0051709700000000 ]  - [   0.0007986000000000, -0.0011970600000000, -0.0009228500000000 ]  - [  -0.0007946700000000, -0.0022412200000000,  0.0017013600000000 ]  - [   0.0007640900000000,  0.0000460500000000, -0.0014506200000000 ]  - [   0.0017013600000000, -0.0022412200000000, -0.0007946700000000 ]  - [   0.0015468500000000,  0.0015902600000000,  0.0001420400000000 ]  - [   0.0051709700000000,  0.0032291700000000,  0.0000951900000000 ]  - [  -0.0011754200000000,  0.0032626000000000, -0.0003477000000000 ]  - [   0.0208375800000000, -0.0282577900000000, -0.0121932500000000 ]  - [  -0.0121932500000000, -0.0282577900000000,  0.0208375800000000 ]  - [  -0.0003477000000000,  0.0032626000000000, -0.0011754200000000 ]  - [   0.0005059500000000,  0.0008077900000000, -0.0036609700000000 ]  - [  -0.0036609700000000,  0.0008077900000000,  0.0005059500000000 ]  - [  -0.0014820600000000, -0.0022487500000000, -0.0007835800000000 ]  - [   0.0001579000000000,  0.0016836600000000, -0.0001499300000000 ]  - [  -0.0001499300000000,  0.0016836600000000,  0.0001579000000000 ]  - [  -0.0007835800000000, -0.0022487500000000, -0.0014820600000000 ]  - [   0.0045865600000000,  0.0033469100000000, -0.0008899300000000 ]  - [  -0.0008899300000000,  0.0033469100000000,  0.0045865600000000 ]  - [   0.0001706500000000, -0.0009174100000000,  0.0009615800000000 ]  - [   0.0009615800000000, -0.0009174100000000,  0.0001706500000000 ]  - [   0.0001850100000000, -0.0004967400000000,  0.0001850100000000 ]  - [   0.0007701000000000, -0.0173072000000000,  0.0007701000000000 ]  - [  -0.0014469900000000,  0.0021578500000000, -0.0007104100000000 ]  - [  -0.0007104100000000,  0.0021578500000000, -0.0014469900000000 ]  - [   0.0067203800000000,  0.0070326500000000,  0.0067203800000000 ]  - [  -0.0000417200000000,  0.0003325000000000, -0.0000417200000000 ]  - [  -0.0003124700000000,  0.0014687600000000, -0.0003124700000000 ]  - [  -0.0010998800000000, -0.0034334400000000, -0.0010998800000000 ]- atom:   25  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0014310200000000,  0.0012005400000000, -0.0005206900000000 ]  - [  -0.0016895700000000,  0.0001795000000000,  0.0003313300000000 ]  - [   0.1173282100000000,  0.0217339900000000, -0.0604780900000000 ]  - [  -0.0068833800000000, -0.0035765700000000, -0.0046105800000000 ]  - [  -0.0074519000000000,  0.0054852200000000,  0.0036634900000000 ]  - [   0.1116563100000000,  0.0200534400000000,  0.0563232600000000 ]  - [  -0.0032659700000000, -0.0002278800000000,  0.0000872300000000 ]  - [  -0.0032671700000000, -0.0002254100000000, -0.0000829800000000 ]  - [   0.0282731200000000, -0.0230951500000000,  0.0140889600000000 ]  - [  -0.0000138100000000,  0.0007763500000000, -0.0008776700000000 ]  - [  -0.0068566000000000, -0.0035608200000000,  0.0045759100000000 ]  - [   0.0016905600000000,  0.0014926900000000,  0.0068672600000000 ]  - [   0.0016803200000000,  0.0014975200000000, -0.0068593700000000 ]  - [   0.0286016400000000, -0.0234031500000000, -0.0143586100000000 ]  - [  -0.0004205900000000,  0.0001578700000000,  0.0002988000000000 ]  - [   0.0031913500000000,  0.0015263400000000, -0.0005201300000000 ]  - [  -0.0000339600000000,  0.0007874400000000,  0.0008957200000000 ]  - [  -0.0004160700000000,  0.0001516200000000, -0.0002961400000000 ]  - [   0.0022457300000000, -0.0005355000000000, -0.0013518300000000 ]  - [   0.0022585200000000, -0.0005312900000000,  0.0013739900000000 ]  - [  -0.0016831600000000,  0.0001777900000000, -0.0003332900000000 ]  - [  -0.0074332400000000,  0.0054806900000000, -0.0036405200000000 ]  - [   0.0031680100000000,  0.0015216500000000,  0.0005193600000000 ]  - [  -0.0014346300000000,  0.0011857700000000,  0.0005166400000000 ]  - [  -0.3204865500000000, -0.0000360300000000,  0.0045118000000000 ]  - [   0.0027972700000000,  0.0002972500000000, -0.0000004100000000 ]  - [   0.0001025100000000, -0.0008234100000000,  0.0009271100000000 ]  - [   0.0143354500000000, -0.0029509600000000, -0.0189674800000000 ]  - [   0.0068392800000000, -0.0001742300000000, -0.0008283800000000 ]  - [  -0.0028331800000000, -0.0013451400000000,  0.0029661700000000 ]  - [   0.0007076700000000, -0.0000003400000000,  0.0000002800000000 ]  - [  -0.0059595300000000,  0.0015482900000000, -0.0000053900000000 ]  - [   0.0142604000000000, -0.0030025300000000,  0.0188785600000000 ]  - [   0.0001153700000000, -0.0008248600000000, -0.0009239000000000 ]  - [  -0.0028395500000000, -0.0013721400000000, -0.0029874000000000 ]  - [   0.0068231600000000, -0.0001713300000000,  0.0008207500000000 ]  - [  -0.0001000600000000, -0.0015414600000000, -0.0008724600000000 ]  - [   0.0023594500000000,  0.0147599500000000, -0.0021245400000000 ]  - [   0.0001098900000000,  0.0009267800000000,  0.0014006500000000 ]  - [   0.0129317000000000, -0.0135082600000000,  0.0045565000000000 ]  - [   0.0128210300000000, -0.0133488800000000, -0.0045262100000000 ]  - [   0.0001012100000000,  0.0009292700000000, -0.0013970800000000 ]  - [   0.0023278200000000,  0.0148135200000000,  0.0020989700000000 ]  - [  -0.0000855300000000, -0.0015340200000000,  0.0008754900000000 ]  - [   0.0024616700000000, -0.0006805800000000, -0.0000006900000000 ]  - [  -0.0046022000000000, -0.0002135400000000, -0.0000144100000000 ]- atom:   25  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [  -0.0011559400000000,  0.0003519400000000,  0.0015570500000000 ]  - [  -0.0001646600000000, -0.0012435500000000, -0.0015980100000000 ]  - [  -0.0556126700000000, -0.0119276600000000,  0.0583301800000000 ]  - [  -0.0021656100000000, -0.0024324400000000, -0.0033782900000000 ]  - [   0.0030572000000000, -0.0042188900000000, -0.0007931900000000 ]  - [   0.0556126700000000,  0.0119276600000000,  0.0583301800000000 ]  - [   0.0003393700000000,  0.0011633500000000,  0.0015459000000000 ]  - [  -0.0003393700000000, -0.0011633500000000,  0.0015459000000000 ]  - [   0.0124840500000000, -0.0576804900000000,  0.0588768700000000 ]  - [  -0.0024339800000000,  0.0021551800000000, -0.0033240200000000 ]  - [   0.0021656100000000,  0.0024324400000000, -0.0033782900000000 ]  - [   0.0002443100000000, -0.0008035300000000, -0.0068290300000000 ]  - [  -0.0002443100000000,  0.0008035300000000, -0.0068290300000000 ]  - [  -0.0124840500000000,  0.0576804900000000,  0.0588768700000000 ]  - [   0.0012378600000000, -0.0001411300000000, -0.0015965200000000 ]  - [  -0.0042169800000000, -0.0030542000000000, -0.0007870000000000 ]  - [   0.0024339800000000, -0.0021551800000000, -0.0033240200000000 ]  - [  -0.0012378600000000,  0.0001411300000000, -0.0015965200000000 ]  - [   0.0007915200000000,  0.0002913000000000, -0.0068484300000000 ]  - [  -0.0007915200000000, -0.0002913000000000, -0.0068484300000000 ]  - [   0.0001646600000000,  0.0012435500000000, -0.0015980100000000 ]  - [  -0.0030572000000000,  0.0042188900000000, -0.0007931900000000 ]  - [   0.0042169800000000,  0.0030542000000000, -0.0007870000000000 ]  - [   0.0011559400000000, -0.0003519400000000,  0.0015570500000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.2408557500000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0021310500000000 ]  - [   0.0028969200000000, -0.0001716700000000,  0.0001025300000000 ]  - [  -0.0123653900000000,  0.0013755700000000,  0.0143097300000000 ]  - [   0.0001799500000000,  0.0028980600000000,  0.0001107700000000 ]  - [  -0.0013482900000000, -0.0125158600000000,  0.0142843600000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0019167400000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0103595700000000 ]  - [   0.0123653900000000, -0.0013755700000000,  0.0143097300000000 ]  - [  -0.0028969200000000,  0.0001716700000000,  0.0001025300000000 ]  - [   0.0013482900000000,  0.0125158600000000,  0.0142843600000000 ]  - [  -0.0001799500000000, -0.0028980600000000,  0.0001107700000000 ]  - [   0.0007299200000000,  0.0014999200000000,  0.0036076500000000 ]  - [  -0.0014423800000000,  0.0060974600000000, -0.0079146900000000 ]  - [  -0.0015302400000000,  0.0007239300000000,  0.0036000100000000 ]  - [   0.0060623700000000,  0.0014770700000000, -0.0079225900000000 ]  - [  -0.0060623700000000, -0.0014770700000000, -0.0079225900000000 ]  - [   0.0015302400000000, -0.0007239300000000,  0.0036000100000000 ]  - [   0.0014423800000000, -0.0060974600000000, -0.0079146900000000 ]  - [  -0.0007299200000000, -0.0014999200000000,  0.0036076500000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0000165800000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0000273000000000 ]- atom:   37  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0020998700000000, -0.0001727600000000,  0.0000206400000000 ]  - [   0.0186863100000000, -0.0032012300000000,  0.0032012300000000 ]  - [   0.0021344900000000, -0.0007098000000000, -0.0000562900000000 ]  - [  -0.0052894700000000, -0.0029456800000000, -0.0009630700000000 ]  - [   0.0041968300000000, -0.0055836600000000, -0.0067366200000000 ]  - [  -0.0015486100000000,  0.0001826300000000, -0.0001466400000000 ]  - [   0.0005045700000000,  0.0007263000000000, -0.0007263000000000 ]  - [  -0.0021691700000000,  0.0006079300000000, -0.0038507600000000 ]  - [   0.0009202200000000,  0.0005501900000000, -0.0023299000000000 ]  - [   0.0086748300000000, -0.0018140100000000,  0.0008955400000000 ]  - [   0.0020998700000000, -0.0000206400000000,  0.0001727600000000 ]  - [   0.0086748300000000, -0.0008955400000000,  0.0018140100000000 ]  - [  -0.0027642200000000,  0.0014389300000000,  0.0017382300000000 ]  - [  -0.0003424000000000,  0.0002073200000000, -0.0002073200000000 ]  - [  -0.0052894700000000,  0.0009630700000000,  0.0029456800000000 ]  - [   0.0021344900000000,  0.0000562900000000,  0.0007098000000000 ]  - [  -0.0015486100000000,  0.0001466400000000, -0.0001826300000000 ]  - [   0.0041968300000000,  0.0067366200000000,  0.0055836600000000 ]  - [  -0.0071535700000000,  0.0057378900000000, -0.0057378900000000 ]  - [   0.0009202200000000,  0.0023299000000000, -0.0005501900000000 ]  - [  -0.0021691700000000,  0.0038507600000000, -0.0006079300000000 ]  - [  -0.0015097300000000,  0.0001318100000000, -0.0000431100000000 ]  - [  -0.0027642200000000, -0.0017382300000000, -0.0014389300000000 ]  - [  -0.0015097300000000,  0.0000431100000000, -0.0001318100000000 ]  - [  -0.0000873000000000, -0.0009287000000000,  0.0007260400000000 ]  - [   0.0001003600000000, -0.0015392200000000,  0.0015214200000000 ]  - [  -0.0079493100000000,  0.0021447700000000, -0.0045257900000000 ]  - [  -0.0079493100000000,  0.0045257900000000, -0.0021447700000000 ]  - [   0.0129401900000000,  0.0061058600000000,  0.0148790200000000 ]  - [   0.0023737000000000,  0.0014557800000000,  0.0133924000000000 ]  - [   0.0129401900000000, -0.0148790200000000, -0.0061058600000000 ]  - [   0.0023737000000000, -0.0133924000000000, -0.0014557800000000 ]  - [   0.0036102800000000,  0.0014089300000000, -0.0008702700000000 ]  - [   0.0036102800000000,  0.0008702700000000, -0.0014089300000000 ]  - [  -0.0000873000000000, -0.0007260400000000,  0.0009287000000000 ]  - [   0.0001003600000000, -0.0015214200000000,  0.0015392200000000 ]  - [  -0.0585827100000000,  0.0084114900000000, -0.0084114900000000 ]  - [   0.0033514800000000, -0.0004422600000000,  0.0003955400000000 ]  - [   0.0109488000000000,  0.0021604200000000, -0.0021604200000000 ]  - [  -0.0033414500000000, -0.0006429000000000,  0.0021573000000000 ]  - [   0.0018084000000000,  0.0002631200000000, -0.0002631200000000 ]  - [  -0.0033414500000000, -0.0021573000000000,  0.0006429000000000 ]  - [  -0.0022570700000000,  0.0004391700000000, -0.0004391700000000 ]  - [   0.0033514800000000, -0.0003955400000000,  0.0004422600000000 ]  - [   0.0060784500000000,  0.0035941600000000, -0.0035941600000000 ]  - [  -0.0011767800000000, -0.0013828100000000,  0.0013828100000000 ]- atom:   37  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0020799700000000,  0.0001802000000000, -0.0000326000000000 ]  - [  -0.0173172100000000,  0.0029120800000000, -0.0029120800000000 ]  - [  -0.0021283700000000,  0.0007237200000000,  0.0000672000000000 ]  - [   0.0052681600000000,  0.0029301500000000,  0.0009329100000000 ]  - [  -0.0040975800000000,  0.0055527000000000,  0.0067434000000000 ]  - [   0.0015376300000000, -0.0002018700000000,  0.0001393000000000 ]  - [  -0.0005081500000000, -0.0007179400000000,  0.0007179400000000 ]  - [   0.0021775500000000, -0.0006062300000000,  0.0038243900000000 ]  - [  -0.0009222100000000, -0.0005355100000000,  0.0023270200000000 ]  - [  -0.0086762400000000,  0.0018096500000000, -0.0008973400000000 ]  - [  -0.0020799700000000,  0.0000326000000000, -0.0001802000000000 ]  - [  -0.0086762400000000,  0.0008973400000000, -0.0018096500000000 ]  - [   0.0027498100000000, -0.0014401300000000, -0.0017384100000000 ]  - [   0.0003289800000000, -0.0002135600000000,  0.0002135600000000 ]  - [   0.0052681600000000, -0.0009329100000000, -0.0029301500000000 ]  - [  -0.0021283700000000, -0.0000672000000000, -0.0007237200000000 ]  - [   0.0015376300000000, -0.0001393000000000,  0.0002018700000000 ]  - [  -0.0040975800000000, -0.0067434000000000, -0.0055527000000000 ]  - [   0.0070055500000000, -0.0057323900000000,  0.0057323900000000 ]  - [  -0.0009222100000000, -0.0023270200000000,  0.0005355100000000 ]  - [   0.0021775500000000, -0.0038243900000000,  0.0006062300000000 ]  - [   0.0015051200000000, -0.0001410100000000,  0.0000498500000000 ]  - [   0.0027498100000000,  0.0017384100000000,  0.0014401300000000 ]  - [   0.0015051200000000, -0.0000498500000000,  0.0001410100000000 ]  - [   0.0000981900000000,  0.0009292500000000, -0.0007266500000000 ]  - [  -0.0001116300000000,  0.0015355000000000, -0.0015068900000000 ]  - [   0.0078918500000000, -0.0020785300000000,  0.0045559100000000 ]  - [   0.0078918500000000, -0.0045559100000000,  0.0020785300000000 ]  - [  -0.0128121300000000, -0.0060534000000000, -0.0146944800000000 ]  - [  -0.0023128300000000, -0.0014664300000000, -0.0134628100000000 ]  - [  -0.0128121300000000,  0.0146944800000000,  0.0060534000000000 ]  - [  -0.0023128300000000,  0.0134628100000000,  0.0014664300000000 ]  - [  -0.0035966400000000, -0.0013879100000000,  0.0008759100000000 ]  - [  -0.0035966400000000, -0.0008759100000000,  0.0013879100000000 ]  - [   0.0000981900000000,  0.0007266500000000, -0.0009292500000000 ]  - [  -0.0001116300000000,  0.0015068900000000, -0.0015355000000000 ]  - [   0.0570150100000000, -0.0079517600000000,  0.0079517600000000 ]  - [  -0.0033329300000000,  0.0004283700000000, -0.0003944900000000 ]  - [  -0.0109350400000000, -0.0021314700000000,  0.0021314700000000 ]  - [   0.0033301500000000,  0.0006419200000000, -0.0021336500000000 ]  - [  -0.0018051100000000, -0.0002667000000000,  0.0002667000000000 ]  - [   0.0033301500000000,  0.0021336500000000, -0.0006419200000000 ]  - [   0.0022340700000000, -0.0004301100000000,  0.0004301100000000 ]  - [  -0.0033329300000000,  0.0003944900000000, -0.0004283700000000 ]  - [  -0.0061782500000000, -0.0037289200000000,  0.0037289200000000 ]  - [   0.0011842700000000,  0.0013688900000000, -0.0013688900000000 ]- atom:   45  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0020282400000000,  0.0003260000000000,  0.0009388300000000 ]  - [   0.0034323400000000,  0.0001290200000000, -0.0001290200000000 ]  - [  -0.0012078700000000, -0.0011030100000000,  0.0002489700000000 ]  - [   0.0020314500000000, -0.0009357800000000,  0.0003076100000000 ]  - [   0.0020282400000000,  0.0009388300000000,  0.0003260000000000 ]  - [  -0.0011991800000000, -0.0011210800000000, -0.0002487400000000 ]  - [   0.0034323400000000, -0.0001290200000000,  0.0001290200000000 ]  - [   0.0034461400000000, -0.0001252800000000, -0.0001252800000000 ]  - [  -0.0014587600000000,  0.0002155700000000,  0.0002155700000000 ]  - [  -0.0012078700000000,  0.0002489700000000, -0.0011030100000000 ]  - [   0.0020282400000000, -0.0009388300000000, -0.0003260000000000 ]  - [  -0.0012078700000000,  0.0011030100000000, -0.0002489700000000 ]  - [  -0.0011991800000000,  0.0011210800000000,  0.0002487400000000 ]  - [  -0.0014700700000000,  0.0002141500000000, -0.0002141500000000 ]  - [   0.0020314500000000, -0.0003076100000000,  0.0009357800000000 ]  - [  -0.0012078700000000, -0.0002489700000000,  0.0011030100000000 ]  - [  -0.0011991800000000,  0.0002487400000000,  0.0011210800000000 ]  - [   0.0020282400000000, -0.0003260000000000, -0.0009388300000000 ]  - [  -0.0014700700000000, -0.0002141500000000,  0.0002141500000000 ]  - [  -0.0014587600000000, -0.0002155700000000, -0.0002155700000000 ]  - [   0.0034461400000000,  0.0001252800000000,  0.0001252800000000 ]  - [   0.0020314500000000,  0.0009357800000000, -0.0003076100000000 ]  - [  -0.0011991800000000, -0.0002487400000000, -0.0011210800000000 ]  - [   0.0020314500000000,  0.0003076100000000, -0.0009357800000000 ]  - [   0.0024670300000000,  0.0002107900000000,  0.0000009700000000 ]  - [  -0.0045979500000000, -0.0006837600000000, -0.0000080300000000 ]  - [   0.0000230900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000230900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0045979500000000, -0.0000080300000000, -0.0006837600000000 ]  - [   0.0024670300000000,  0.0000009700000000,  0.0002107900000000 ]  - [  -0.0045979500000000,  0.0006837600000000,  0.0000080300000000 ]  - [   0.0024670300000000, -0.0002107900000000, -0.0000009700000000 ]  - [   0.0000140700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000140700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0024670300000000, -0.0000009700000000, -0.0002107900000000 ]  - [  -0.0045979500000000,  0.0000080300000000,  0.0006837600000000 ]  - [   0.0061670900000000,  0.0037184900000000, -0.0037184900000000 ]  - [   0.0060908900000000, -0.0036059300000000, -0.0036059300000000 ]  - [  -0.0011905800000000,  0.0013768900000000, -0.0013768900000000 ]  - [  -0.0011759500000000, -0.0013715400000000, -0.0013715400000000 ]  - [  -0.0011905800000000, -0.0013768900000000,  0.0013768900000000 ]  - [  -0.0011759500000000,  0.0013715400000000,  0.0013715400000000 ]  - [   0.0061670900000000, -0.0037184900000000,  0.0037184900000000 ]  - [   0.0060908900000000,  0.0036059300000000,  0.0036059300000000 ]  - [  -0.0270622500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0012188800000000,  0.0000000000000000,  0.0000000000000000 ]