# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f580d532-e54c-4cfe-a37f-358b38a88484/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 Sr2TaGaO6 / I4/m (87) / materials id 12427](https://mdr.nims.go.jp/datasets/e72b01a9-f27a-42e9-955c-ca369c4bb10b) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "I4/m" number: 87 Hall_symbol: "-I 4"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -2.774558725000000, 2.774558725000000, 3.967373440000000 ] # a - [ 2.774558725000000, -2.774558725000000, 3.967373440000000 ] # b - [ 2.774558725000000, 2.774558725000000, -3.967373440000000 ] # c points: - symbol: O # 1 coordinates: [ 0.783788710000000, 0.716292670000000, 0.500081380000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.716292670000000, 0.216211290000000, 0.932503960000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.283707330000000, 0.783788710000000, 0.067496040000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.216211290000000, 0.283707330000000, 0.499918620000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.250310190000000, 0.250310190000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.749689810000000, 0.749689810000000, 0.000000000000000 ] mass: 15.999400 - symbol: Ga # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 - symbol: Sr # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 9 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 87.620000 - symbol: Ta # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 180.947880 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.180208836632211, 0.126027964738303 ] # a* - [ 0.180208836632211, 0.000000000000000, 0.126027964738303 ] # b* - [ 0.180208836632211, 0.180208836632211, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.549117450000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.549117450000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.934746880000000 ] # c points: - symbol: O # 1 coordinates: [ 0.716292670000000, 0.783788710000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.216211290000000, 0.716292670000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.783788710000000, 0.283707330000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.283707330000000, 0.216211290000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250310190000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.249689810000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.216292670000000, 0.283788710000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.716211290000000, 0.216292670000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 9 coordinates: [ 0.283788710000000, 0.783707330000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 10 coordinates: [ 0.783707330000000, 0.716211290000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750310190000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.749689810000000 ] mass: 15.999400 reduced_to: 6 - symbol: Ga # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 16 - symbol: Sr # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 16 - symbol: Ta # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 19 - symbol: Ta # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 19supercell: lattice: - [ 11.098234900000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.098234900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.934746880000000 ] # c points: - symbol: O # 1 coordinates: [ 0.358146335000000, 0.391894355000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.858146335000000, 0.391894355000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.358146335000000, 0.891894355000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.858146335000000, 0.891894355000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.108105645000000, 0.358146335000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.608105645000000, 0.358146335000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.108105645000000, 0.858146335000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.608105645000000, 0.858146335000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.391894355000000, 0.141853665000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.891894355000000, 0.141853665000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.391894355000000, 0.641853665000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.891894355000000, 0.641853665000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.141853665000000, 0.108105645000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.641853665000000, 0.108105645000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.141853665000000, 0.608105645000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.641853665000000, 0.608105645000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250310190000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250310190000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250310190000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250310190000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.249689810000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.249689810000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.250000000000000, 0.750000000000000, 0.249689810000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.249689810000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.108146335000000, 0.141894355000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 26 coordinates: [ 0.608146335000000, 0.141894355000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 27 coordinates: [ 0.108146335000000, 0.641894355000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 28 coordinates: [ 0.608146335000000, 0.641894355000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 29 coordinates: [ 0.358105645000000, 0.108146335000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 30 coordinates: [ 0.858105645000000, 0.108146335000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 31 coordinates: [ 0.358105645000000, 0.608146335000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 32 coordinates: [ 0.858105645000000, 0.608146335000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 33 coordinates: [ 0.141894355000000, 0.391853665000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 34 coordinates: [ 0.641894355000000, 0.391853665000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 35 coordinates: [ 0.141894355000000, 0.891853665000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 36 coordinates: [ 0.641894355000000, 0.891853665000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 37 coordinates: [ 0.391853665000000, 0.358105645000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 38 coordinates: [ 0.891853665000000, 0.358105645000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 39 coordinates: [ 0.391853665000000, 0.858105645000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 40 coordinates: [ 0.891853665000000, 0.858105645000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 41 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750310190000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 42 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750310190000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 43 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750310190000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 44 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750310190000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.749689810000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.749689810000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.749689810000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.749689810000000 ] mass: 15.999400 reduced_to: 21 - symbol: Ga # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 53 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 54 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 55 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 56 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 49 - symbol: Sr # 57 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 58 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 59 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 60 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 61 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 62 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 63 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 64 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 65 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 66 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 67 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 68 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 69 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 70 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 71 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 72 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 61 - symbol: Ta # 73 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 73 - symbol: Ta # 74 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 73 - symbol: Ta # 75 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 73 - symbol: Ta # 76 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 180.947880 reduced_to: 73 - symbol: Ta # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 73 - symbol: Ta # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 73 - symbol: Ta # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 73 - symbol: Ta # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 180.947880 reduced_to: 73born_effective_charge:- # 1 (O) - [ -2.698140680000000, -1.081656820000000, 0.000000000000000 ] - [ -1.038429330000000, -3.192676750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.925063180000000 ]- # 2 (O) - [ -3.192676750000000, 1.038429330000000, 0.000000000000000 ] - [ 1.081656820000000, -2.698140680000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.925063180000000 ]- # 3 (O) - [ -3.192676750000000, 1.038429330000000, 0.000000000000000 ] - [ 1.081656820000000, -2.698140680000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.925063180000000 ]- # 4 (O) - [ -2.698140680000000, -1.081656820000000, 0.000000000000000 ] - [ -1.038429330000000, -3.192676750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.925063180000000 ]- # 5 (O) - [ -1.873350720000000, 0.041655350000000, -0.000000000000000 ] - [ -0.041655350000000, -1.873350720000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -4.047079900000000 ]- # 6 (O) - [ -1.873350720000000, 0.041655350000000, -0.000000000000000 ] - [ -0.041655350000000, -1.873350720000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -4.047079900000000 ]- # 7 (Ga) - [ 4.151899120000000, -0.237263550000000, 0.000000000000000 ] - [ 0.237263550000000, 4.151899120000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 4.174055180000000 ]- # 8 (Sr) - [ 2.522775520000000, 0.048814230000000, 0.000000000000000 ] - [ -0.048814230000000, 2.522775520000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.648690140000000 ]- # 9 (Sr) - [ 2.522775520000000, 0.048814230000000, 0.000000000000000 ] - [ -0.048814230000000, 2.522775520000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.648690140000000 ]- # 10 (Ta) - [ 6.330886130000001, 0.142779340000000, -0.000000000000000 ] - [ -0.142779340000000, 6.330886130000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.322977050000000 ]dielectric_constant: - [ 4.547223470000000, 0.000002930000000, 0.000000000000000 ] - [ -0.000002930000000, 4.547223470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.599035520000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1459430300000000, -0.0923645000000000, 0.0000000000000000 ] - [ 0.0067719000000000, 0.0013815100000000, 0.0000000000000000 ] - [ -0.0014752900000000, 0.0010985300000000, 0.0000000000000000 ] - [ 0.0016846200000000, 0.0011750600000000, 0.0000000000000000 ] - [ 0.0264837900000000, 0.0019468400000000, 0.0000000000000000 ] - [ 0.0309016300000000, -0.0109135900000000, 0.0000000000000000 ] - [ -0.0018895300000000, 0.0035567000000000, 0.0000000000000000 ] - [ 0.0002147200000000, 0.0004780400000000, 0.0000000000000000 ] - [ -0.0108059200000000, -0.0019074100000000, 0.0000000000000000 ] - [ 0.0077967800000000, -0.0035677300000000, 0.0000000000000000 ] - [ -0.0081582400000000, 0.0108338100000000, 0.0000000000000000 ] - [ 0.0019392400000000, -0.0004771200000000, 0.0000000000000000 ] - [ 0.0187828600000000, 0.0206809400000000, 0.0000000000000000 ] - [ 0.0000877200000000, -0.0024001100000000, 0.0000000000000000 ] - [ -0.0010862600000000, -0.0043170300000000, 0.0000000000000000 ] - [ 0.0031940300000000, 0.0036256300000000, 0.0000000000000000 ] - [ 0.0017274300000000, 0.0011487500000000, -0.0012093700000000 ] - [ -0.0009884700000000, -0.0000507600000000, -0.0001145900000000 ] - [ 0.0019164300000000, -0.0012051700000000, -0.0011830900000000 ] - [ 0.0051661000000000, 0.0069937500000000, 0.0158082900000000 ] - [ -0.0008888700000000, 0.0056248300000000, -0.0137525100000000 ] - [ 0.0024089500000000, -0.0012115100000000, 0.0016358000000000 ] - [ -0.0013827600000000, 0.0003084000000000, 0.0002411600000000 ] - [ 0.0011100900000000, 0.0006778600000000, 0.0003182400000000 ] - [ 0.0020726500000000, 0.0022120000000000, 0.0000000000000000 ] - [ 0.0000027700000000, -0.0023162200000000, 0.0000000000000000 ] - [ 0.0000118600000000, -0.0008390200000000, 0.0000000000000000 ] - [ 0.0020613000000000, 0.0029358100000000, 0.0000000000000000 ] - [ -0.0034266400000000, 0.0015168300000000, 0.0000000000000000 ] - [ 0.0022457200000000, -0.0007362700000000, 0.0000000000000000 ] - [ -0.0049318400000000, 0.0015813500000000, 0.0000000000000000 ] - [ 0.0026427600000000, -0.0008480300000000, 0.0000000000000000 ] - [ 0.0015302600000000, -0.0015786500000000, 0.0000000000000000 ] - [ 0.0019727100000000, -0.0015101600000000, 0.0000000000000000 ] - [ -0.0003321600000000, 0.0008433400000000, 0.0000000000000000 ] - [ -0.0002833000000000, 0.0007323500000000, 0.0000000000000000 ] - [ -0.0056844600000000, -0.0039733900000000, 0.0000000000000000 ] - [ 0.0024219200000000, 0.0003092000000000, 0.0000000000000000 ] - [ -0.0010673200000000, 0.0005849500000000, 0.0000000000000000 ] - [ 0.0015818600000000, 0.0013518700000000, 0.0000000000000000 ] - [ -0.0008888700000000, 0.0056248300000000, 0.0137525100000000 ] - [ 0.0024089500000000, -0.0012115100000000, -0.0016358000000000 ] - [ -0.0013827600000000, 0.0003084000000000, -0.0002411600000000 ] - [ 0.0011100900000000, 0.0006778600000000, -0.0003182400000000 ] - [ 0.0017274300000000, 0.0011487500000000, 0.0012093700000000 ] - [ -0.0009884700000000, -0.0000507600000000, 0.0001145900000000 ] - [ 0.0019164300000000, -0.0012051700000000, 0.0011830900000000 ] - [ 0.0051661000000000, 0.0069937500000000, -0.0158082900000000 ] - [ -0.0071633800000000, -0.0041368600000000, 0.0000000000000000 ] - [ 0.0021148500000000, -0.0007152000000000, 0.0000000000000000 ] - [ -0.0071344500000000, 0.0059917600000000, 0.0000000000000000 ] - [ 0.0237512000000000, 0.0081325400000000, 0.0000000000000000 ] - [ 0.0033752900000000, 0.0013292400000000, 0.0000000000000000 ] - [ -0.0029920200000000, 0.0012797700000000, 0.0000000000000000 ] - [ 0.0021574700000000, -0.0009524100000000, 0.0000000000000000 ] - [ -0.0027320800000000, -0.0013356900000000, 0.0000000000000000 ] - [ -0.0043602000000000, -0.0004211900000000, 0.0025375400000000 ] - [ 0.0013533300000000, 0.0062528200000000, -0.0055569200000000 ] - [ -0.0007998100000000, -0.0000706100000000, -0.0001301400000000 ] - [ 0.0005133900000000, -0.0025620000000000, -0.0001923000000000 ] - [ 0.0018459900000000, -0.0025975100000000, 0.0011523100000000 ] - [ -0.0011470200000000, 0.0002842300000000, -0.0003907900000000 ] - [ 0.0086017800000000, 0.0016133700000000, -0.0010812700000000 ] - [ -0.0038440900000000, -0.0007972700000000, -0.0008898900000000 ] - [ 0.0018459900000000, -0.0025975100000000, -0.0011523100000000 ] - [ -0.0011470200000000, 0.0002842300000000, 0.0003907900000000 ] - [ 0.0086017800000000, 0.0016133700000000, 0.0010812700000000 ] - [ -0.0038440900000000, -0.0007972700000000, 0.0008898900000000 ] - [ -0.0043602000000000, -0.0004211900000000, -0.0025375400000000 ] - [ 0.0013533300000000, 0.0062528200000000, 0.0055569200000000 ] - [ -0.0007998100000000, -0.0000706100000000, 0.0001301400000000 ] - [ 0.0005133900000000, -0.0025620000000000, 0.0001923000000000 ] - [ 0.0482694400000000, 0.0294315700000000, 0.0000000000000000 ] - [ -0.0169864600000000, 0.0094098300000000, 0.0000000000000000 ] - [ 0.0092624000000000, -0.0023536700000000, 0.0000000000000000 ] - [ -0.0040836700000000, -0.0029933000000000, 0.0000000000000000 ] - [ -0.0032732300000000, -0.0025520800000000, 0.0000000000000000 ] - [ 0.0037782500000000, 0.0000439600000000, 0.0000000000000000 ] - [ -0.0041639500000000, 0.0018521700000000, 0.0000000000000000 ] - [ 0.0040386600000000, 0.0004968200000000, 0.0000000000000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1451286800000000, 0.0929446100000000, 0.0000000000000000 ] - [ -0.0067615400000000, -0.0014562200000000, 0.0000000000000000 ] - [ 0.0014830900000000, -0.0011767500000000, 0.0000000000000000 ] - [ -0.0016781100000000, -0.0012736300000000, 0.0000000000000000 ] - [ -0.0268634600000000, -0.0019987700000000, 0.0000000000000000 ] - [ -0.0303547400000000, 0.0107943600000000, 0.0000000000000000 ] - [ 0.0019891400000000, -0.0035497700000000, 0.0000000000000000 ] - [ -0.0001299100000000, -0.0004783300000000, 0.0000000000000000 ] - [ 0.0107084300000000, 0.0020353200000000, 0.0000000000000000 ] - [ -0.0078664900000000, 0.0035400200000000, 0.0000000000000000 ] - [ 0.0080502700000000, -0.0108727200000000, 0.0000000000000000 ] - [ -0.0020302500000000, 0.0004809800000000, 0.0000000000000000 ] - [ -0.0189380800000000, -0.0206394100000000, 0.0000000000000000 ] - [ -0.0001127100000000, 0.0024623600000000, 0.0000000000000000 ] - [ 0.0010962800000000, 0.0044309500000000, 0.0000000000000000 ] - [ -0.0032235000000000, -0.0035436300000000, 0.0000000000000000 ] - [ -0.0017225600000000, -0.0011563700000000, 0.0011162000000000 ] - [ 0.0009788000000000, 0.0000498600000000, 0.0000056100000000 ] - [ -0.0019097100000000, 0.0012155500000000, 0.0010976800000000 ] - [ -0.0051681500000000, -0.0069400700000000, -0.0157986600000000 ] - [ 0.0009812100000000, -0.0056069300000000, 0.0138818500000000 ] - [ -0.0024066500000000, 0.0012074300000000, -0.0015221600000000 ] - [ 0.0013880500000000, -0.0003141200000000, -0.0001523000000000 ] - [ -0.0011109200000000, -0.0006783800000000, -0.0002208800000000 ] - [ -0.0020589700000000, -0.0023002900000000, 0.0000000000000000 ] - [ -0.0000083200000000, 0.0022079300000000, 0.0000000000000000 ] - [ 0.0000005000000000, 0.0007492200000000, 0.0000000000000000 ] - [ -0.0020619200000000, -0.0030279800000000, 0.0000000000000000 ] - [ 0.0035193600000000, -0.0015172200000000, 0.0000000000000000 ] - [ -0.0021436200000000, 0.0007275200000000, 0.0000000000000000 ] - [ 0.0050153300000000, -0.0015787200000000, 0.0000000000000000 ] - [ -0.0025444900000000, 0.0008510300000000, 0.0000000000000000 ] - [ -0.0016089000000000, 0.0015815700000000, 0.0000000000000000 ] - [ -0.0020829500000000, 0.0015225800000000, 0.0000000000000000 ] - [ 0.0002490600000000, -0.0008493900000000, 0.0000000000000000 ] - [ 0.0001827800000000, -0.0007341000000000, 0.0000000000000000 ] - [ 0.0056707700000000, 0.0040652000000000, 0.0000000000000000 ] - [ -0.0024123400000000, -0.0002022600000000, 0.0000000000000000 ] - [ 0.0010619600000000, -0.0005002800000000, 0.0000000000000000 ] - [ -0.0015792400000000, -0.0012584300000000, 0.0000000000000000 ] - [ 0.0009812100000000, -0.0056069300000000, -0.0138818500000000 ] - [ -0.0024066500000000, 0.0012074300000000, 0.0015221600000000 ] - [ 0.0013880500000000, -0.0003141200000000, 0.0001523000000000 ] - [ -0.0011109200000000, -0.0006783800000000, 0.0002208800000000 ] - [ -0.0017225600000000, -0.0011563700000000, -0.0011162000000000 ] - [ 0.0009788000000000, 0.0000498600000000, -0.0000056100000000 ] - [ -0.0019097100000000, 0.0012155500000000, -0.0010976800000000 ] - [ -0.0051681500000000, -0.0069400700000000, 0.0157986600000000 ] - [ 0.0071452200000000, 0.0041611400000000, 0.0000000000000000 ] - [ -0.0020676900000000, 0.0007034000000000, 0.0000000000000000 ] - [ 0.0071461500000000, -0.0060548100000000, 0.0000000000000000 ] - [ -0.0217696900000000, -0.0063209600000000, 0.0000000000000000 ] - [ -0.0033724200000000, -0.0013314000000000, 0.0000000000000000 ] - [ 0.0029950200000000, -0.0012805600000000, 0.0000000000000000 ] - [ -0.0021586400000000, 0.0009567000000000, 0.0000000000000000 ] - [ 0.0027362300000000, 0.0013346500000000, 0.0000000000000000 ] - [ 0.0043518800000000, 0.0004325700000000, -0.0025645100000000 ] - [ -0.0012676500000000, -0.0062721300000000, 0.0055883500000000 ] - [ 0.0007935200000000, 0.0000717400000000, 0.0001315600000000 ] - [ -0.0005063000000000, 0.0025643400000000, 0.0002016000000000 ] - [ -0.0018505500000000, 0.0025910900000000, -0.0011451000000000 ] - [ 0.0011513800000000, -0.0002755600000000, 0.0003887800000000 ] - [ -0.0086742900000000, -0.0015230500000000, 0.0012417300000000 ] - [ 0.0038457400000000, 0.0007836500000000, 0.0008819100000000 ] - [ -0.0018505500000000, 0.0025910900000000, 0.0011451000000000 ] - [ 0.0011513800000000, -0.0002755600000000, -0.0003887800000000 ] - [ -0.0086742900000000, -0.0015230500000000, -0.0012417300000000 ] - [ 0.0038457400000000, 0.0007836500000000, -0.0008819100000000 ] - [ 0.0043518800000000, 0.0004325700000000, 0.0025645100000000 ] - [ -0.0012676500000000, -0.0062721300000000, -0.0055883500000000 ] - [ 0.0007935200000000, 0.0000717400000000, -0.0001315600000000 ] - [ -0.0005063000000000, 0.0025643400000000, -0.0002016000000000 ] - [ -0.0494255000000000, -0.0320502900000000, 0.0000000000000000 ] - [ 0.0169349200000000, -0.0093530000000000, 0.0000000000000000 ] - [ -0.0093111400000000, 0.0023544400000000, 0.0000000000000000 ] - [ 0.0040958000000000, 0.0029930700000000, 0.0000000000000000 ] - [ 0.0032508500000000, 0.0025561100000000, 0.0000000000000000 ] - [ -0.0037577300000000, -0.0000287500000000, 0.0000000000000000 ] - [ 0.0041344600000000, -0.0018641400000000, 0.0000000000000000 ] - [ -0.0040195500000000, -0.0005105900000000, 0.0000000000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0915391400000000, -0.1606047900000000, 0.0000000000000000 ] - [ 0.0014165200000000, -0.0013110700000000, 0.0000000000000000 ] - [ 0.0011455200000000, 0.0105472500000000, 0.0000000000000000 ] - [ 0.0012216100000000, 0.0020339800000000, 0.0000000000000000 ] - [ 0.0109688200000000, -0.0106782200000000, 0.0000000000000000 ] - [ 0.0054904700000000, -0.0080827800000000, 0.0000000000000000 ] - [ -0.0041003200000000, 0.0078254900000000, 0.0000000000000000 ] - [ 0.0000122100000000, 0.0019874300000000, 0.0000000000000000 ] - [ -0.0107885900000000, 0.0264415200000000, 0.0000000000000000 ] - [ 0.0040805900000000, -0.0019289000000000, 0.0000000000000000 ] - [ -0.0055545800000000, 0.0308138500000000, 0.0000000000000000 ] - [ -0.0000198900000000, 0.0001721600000000, 0.0000000000000000 ] - [ 0.0205493300000000, 0.0252778400000000, 0.0000000000000000 ] - [ -0.0024286100000000, -0.0007802300000000, 0.0000000000000000 ] - [ -0.0043829000000000, 0.0016060500000000, 0.0000000000000000 ] - [ 0.0035684200000000, 0.0024371700000000, 0.0000000000000000 ] - [ 0.0015559300000000, 0.0018885400000000, -0.0013938900000000 ] - [ -0.0012261000000000, 0.0021382200000000, -0.0014570800000000 ] - [ -0.0005065800000000, -0.0015315400000000, -0.0006584000000000 ] - [ 0.0077236700000000, 0.0020000000000000, 0.0133332400000000 ] - [ 0.0058724800000000, 0.0025653000000000, -0.0183195800000000 ] - [ 0.0006154800000000, -0.0011972700000000, -0.0001200800000000 ] - [ -0.0013056400000000, 0.0030013500000000, 0.0017207900000000 ] - [ 0.0007595400000000, 0.0010595600000000, 0.0003616800000000 ] - [ 0.0029858000000000, 0.0024229900000000, 0.0000000000000000 ] - [ -0.0007939500000000, -0.0001048200000000, 0.0000000000000000 ] - [ -0.0022626900000000, -0.0001201900000000, 0.0000000000000000 ] - [ 0.0022542700000000, 0.0024089100000000, 0.0000000000000000 ] - [ -0.0026511500000000, 0.0020363300000000, 0.0000000000000000 ] - [ 0.0010214200000000, -0.0002278000000000, 0.0000000000000000 ] - [ -0.0000402000000000, 0.0015618800000000, 0.0000000000000000 ] - [ 0.0008849300000000, -0.0002889300000000, 0.0000000000000000 ] - [ 0.0000448900000000, -0.0049741300000000, 0.0000000000000000 ] - [ 0.0026449100000000, -0.0034682100000000, 0.0000000000000000 ] - [ -0.0008948600000000, 0.0025901700000000, 0.0000000000000000 ] - [ -0.0010212100000000, 0.0021860600000000, 0.0000000000000000 ] - [ -0.0040149900000000, -0.0068589300000000, 0.0000000000000000 ] - [ 0.0002555500000000, -0.0016516200000000, 0.0000000000000000 ] - [ 0.0005470900000000, 0.0032093400000000, 0.0000000000000000 ] - [ 0.0012935100000000, 0.0022629800000000, 0.0000000000000000 ] - [ 0.0058724800000000, 0.0025653000000000, 0.0183195800000000 ] - [ 0.0006154800000000, -0.0011972700000000, 0.0001200800000000 ] - [ -0.0013056400000000, 0.0030013500000000, -0.0017207900000000 ] - [ 0.0007595400000000, 0.0010595600000000, -0.0003616800000000 ] - [ 0.0015559300000000, 0.0018885400000000, 0.0013938900000000 ] - [ -0.0012261000000000, 0.0021382200000000, 0.0014570800000000 ] - [ -0.0005065800000000, -0.0015315400000000, 0.0006584000000000 ] - [ 0.0077236700000000, 0.0020000000000000, -0.0133332400000000 ] - [ -0.0069411500000000, -0.0067625000000000, 0.0000000000000000 ] - [ 0.0057938000000000, -0.0088200900000000, 0.0000000000000000 ] - [ -0.0006423400000000, 0.0056474700000000, 0.0000000000000000 ] - [ 0.0043797700000000, 0.0150620200000000, 0.0000000000000000 ] - [ 0.0016328900000000, 0.0039286300000000, 0.0000000000000000 ] - [ -0.0009767000000000, 0.0026223900000000, 0.0000000000000000 ] - [ 0.0012015200000000, -0.0038602300000000, 0.0000000000000000 ] - [ -0.0018535300000000, -0.0024952700000000, 0.0000000000000000 ] - [ -0.0033699400000000, 0.0016971900000000, 0.0019535500000000 ] - [ 0.0049122000000000, 0.0048622800000000, 0.0042340100000000 ] - [ 0.0006629500000000, -0.0014605300000000, -0.0005130400000000 ] - [ -0.0013725100000000, -0.0040007900000000, -0.0015781300000000 ] - [ 0.0004057100000000, -0.0052719500000000, 0.0023336900000000 ] - [ -0.0002356200000000, -0.0008788800000000, -0.0001574400000000 ] - [ 0.0034615200000000, 0.0070032400000000, -0.0018121400000000 ] - [ -0.0023892700000000, 0.0007429100000000, 0.0002913300000000 ] - [ 0.0004057100000000, -0.0052719500000000, -0.0023336900000000 ] - [ -0.0002356200000000, -0.0008788800000000, 0.0001574400000000 ] - [ 0.0034615200000000, 0.0070032400000000, 0.0018121400000000 ] - [ -0.0023892700000000, 0.0007429100000000, -0.0002913300000000 ] - [ -0.0033699400000000, 0.0016971900000000, -0.0019535500000000 ] - [ 0.0049122000000000, 0.0048622800000000, -0.0042340100000000 ] - [ 0.0006629500000000, -0.0014605300000000, 0.0005130400000000 ] - [ -0.0013725100000000, -0.0040007900000000, 0.0015781300000000 ] - [ 0.0292689700000000, 0.0604177700000000, 0.0000000000000000 ] - [ -0.0040651900000000, 0.0057502700000000, 0.0000000000000000 ] - [ 0.0135614500000000, -0.0188734600000000, 0.0000000000000000 ] - [ -0.0026088300000000, -0.0042918900000000, 0.0000000000000000 ] - [ -0.0024460700000000, -0.0044744300000000, 0.0000000000000000 ] - [ 0.0021160900000000, -0.0044883700000000, 0.0000000000000000 ] - [ 0.0010510300000000, 0.0035564500000000, 0.0000000000000000 ] - [ -0.0004921400000000, 0.0051051400000000, 0.0000000000000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0937754000000000, 0.1636017700000000, 0.0000000000000000 ] - [ -0.0014155400000000, 0.0012198700000000, 0.0000000000000000 ] - [ -0.0011356700000000, -0.0106488700000000, 0.0000000000000000 ] - [ -0.0012285700000000, -0.0021337900000000, 0.0000000000000000 ] - [ -0.0107421100000000, 0.0108417200000000, 0.0000000000000000 ] - [ -0.0055401700000000, 0.0081235300000000, 0.0000000000000000 ] - [ 0.0041752300000000, -0.0078348500000000, 0.0000000000000000 ] - [ 0.0000834900000000, -0.0019876500000000, 0.0000000000000000 ] - [ 0.0109116900000000, -0.0268962600000000, 0.0000000000000000 ] - [ -0.0042002000000000, 0.0019517300000000, 0.0000000000000000 ] - [ 0.0054776600000000, -0.0304396400000000, 0.0000000000000000 ] - [ -0.0000791700000000, -0.0001794400000000, 0.0000000000000000 ] - [ -0.0207672500000000, -0.0255434500000000, 0.0000000000000000 ] - [ 0.0024403900000000, 0.0008904800000000, 0.0000000000000000 ] - [ 0.0043598300000000, -0.0015374400000000, 0.0000000000000000 ] - [ -0.0035963300000000, -0.0023817300000000, 0.0000000000000000 ] - [ -0.0015710300000000, -0.0018929500000000, 0.0013087000000000 ] - [ 0.0012405700000000, -0.0021384200000000, 0.0013703000000000 ] - [ 0.0005052800000000, 0.0015252300000000, 0.0005612600000000 ] - [ -0.0077143800000000, -0.0020513800000000, -0.0134137200000000 ] - [ -0.0058845400000000, -0.0024908900000000, 0.0185831900000000 ] - [ -0.0006260700000000, 0.0012076100000000, 0.0002122700000000 ] - [ 0.0013033400000000, -0.0030099600000000, -0.0015983000000000 ] - [ -0.0007628800000000, -0.0010671300000000, -0.0002497200000000 ] - [ -0.0029897500000000, -0.0025132600000000, 0.0000000000000000 ] - [ 0.0008039600000000, 0.0000396400000000, 0.0000000000000000 ] - [ 0.0022655900000000, 0.0000219700000000, 0.0000000000000000 ] - [ -0.0022546800000000, -0.0025165300000000, 0.0000000000000000 ] - [ 0.0027491600000000, -0.0020235500000000, 0.0000000000000000 ] - [ -0.0009451600000000, 0.0002427800000000, 0.0000000000000000 ] - [ 0.0001374900000000, -0.0015727600000000, 0.0000000000000000 ] - [ -0.0008015700000000, 0.0002924300000000, 0.0000000000000000 ] - [ -0.0001401700000000, 0.0049732600000000, 0.0000000000000000 ] - [ -0.0027418800000000, 0.0034662500000000, 0.0000000000000000 ] - [ 0.0007985300000000, -0.0025993400000000, 0.0000000000000000 ] - [ 0.0009386300000000, -0.0022007500000000, 0.0000000000000000 ] - [ 0.0040289200000000, 0.0069626900000000, 0.0000000000000000 ] - [ -0.0002651100000000, 0.0017436300000000, 0.0000000000000000 ] - [ -0.0005468800000000, -0.0031245700000000, 0.0000000000000000 ] - [ -0.0013105900000000, -0.0021829800000000, 0.0000000000000000 ] - [ -0.0058845400000000, -0.0024908900000000, -0.0185831900000000 ] - [ -0.0006260700000000, 0.0012076100000000, -0.0002122700000000 ] - [ 0.0013033400000000, -0.0030099600000000, 0.0015983000000000 ] - [ -0.0007628800000000, -0.0010671300000000, 0.0002497200000000 ] - [ -0.0015710300000000, -0.0018929500000000, -0.0013087000000000 ] - [ 0.0012405700000000, -0.0021384200000000, -0.0013703000000000 ] - [ 0.0005052800000000, 0.0015252300000000, -0.0005612600000000 ] - [ -0.0077143800000000, -0.0020513800000000, 0.0134137200000000 ] - [ 0.0069972800000000, 0.0067672800000000, 0.0000000000000000 ] - [ -0.0058723400000000, 0.0088557500000000, 0.0000000000000000 ] - [ 0.0006434700000000, -0.0056111600000000, 0.0000000000000000 ] - [ -0.0029724400000000, -0.0142758900000000, 0.0000000000000000 ] - [ -0.0016495600000000, -0.0039449000000000, 0.0000000000000000 ] - [ 0.0009861500000000, -0.0026346800000000, 0.0000000000000000 ] - [ -0.0012065000000000, 0.0038786500000000, 0.0000000000000000 ] - [ 0.0018618000000000, 0.0025083200000000, 0.0000000000000000 ] - [ 0.0033800200000000, -0.0017128600000000, -0.0019471600000000 ] - [ -0.0048710600000000, -0.0049671400000000, -0.0041628400000000 ] - [ -0.0006567500000000, 0.0014671500000000, 0.0005069200000000 ] - [ 0.0013592800000000, 0.0040148000000000, 0.0015671200000000 ] - [ -0.0004039800000000, 0.0052755800000000, -0.0023646600000000 ] - [ 0.0002368100000000, 0.0008722000000000, 0.0001631400000000 ] - [ -0.0035749000000000, -0.0068745000000000, 0.0019861600000000 ] - [ 0.0024020000000000, -0.0007334800000000, -0.0002801700000000 ] - [ -0.0004039800000000, 0.0052755800000000, 0.0023646600000000 ] - [ 0.0002368100000000, 0.0008722000000000, -0.0001631400000000 ] - [ -0.0035749000000000, -0.0068745000000000, -0.0019861600000000 ] - [ 0.0024020000000000, -0.0007334800000000, 0.0002801700000000 ] - [ 0.0033800200000000, -0.0017128600000000, 0.0019471600000000 ] - [ -0.0048710600000000, -0.0049671400000000, 0.0041628400000000 ] - [ -0.0006567500000000, 0.0014671500000000, -0.0005069200000000 ] - [ 0.0013592800000000, 0.0040148000000000, -0.0015671200000000 ] - [ -0.0327561300000000, -0.0640916300000000, 0.0000000000000000 ] - [ 0.0041258200000000, -0.0058347000000000, 0.0000000000000000 ] - [ -0.0135185000000000, 0.0188774400000000, 0.0000000000000000 ] - [ 0.0026230600000000, 0.0043207700000000, 0.0000000000000000 ] - [ 0.0024654000000000, 0.0044623300000000, 0.0000000000000000 ] - [ -0.0021345900000000, 0.0044653400000000, 0.0000000000000000 ] - [ -0.0010455900000000, -0.0035511500000000, 0.0000000000000000 ] - [ 0.0004841000000000, -0.0050943500000000, 0.0000000000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001437400000000, -0.0003448600000000, -0.0598573200000000 ] - [ 0.0000108800000000, -0.0000447600000000, -0.0002737900000000 ] - [ 0.0000121700000000, -0.0000302700000000, -0.0002985100000000 ] - [ 0.0000106000000000, -0.0000385900000000, -0.0000179500000000 ] - [ 0.0001027000000000, 0.0000016300000000, -0.0047190300000000 ] - [ 0.0000021200000000, 0.0000188400000000, -0.0032326900000000 ] - [ 0.0000409200000000, 0.0000169400000000, -0.0002727700000000 ] - [ 0.0000384800000000, 0.0000105800000000, -0.0001257000000000 ] - [ -0.0000655400000000, 0.0000531000000000, -0.0047191500000000 ] - [ -0.0000372500000000, -0.0000056300000000, -0.0002727400000000 ] - [ -0.0000347300000000, -0.0000507100000000, -0.0032328000000000 ] - [ -0.0000412000000000, -0.0000064800000000, -0.0001261800000000 ] - [ 0.0000477600000000, 0.0001095200000000, 0.0004482300000000 ] - [ -0.0000118200000000, 0.0000410000000000, -0.0004042700000000 ] - [ -0.0000063500000000, 0.0000431500000000, -0.0019795600000000 ] - [ -0.0000060800000000, 0.0000431400000000, -0.0007240400000000 ] - [ -0.0001638700000000, -0.0001075800000000, 0.0002953700000000 ] - [ -0.0000229100000000, -0.0002296200000000, 0.0000442100000000 ] - [ -0.0008153000000000, -0.0000059400000000, 0.0004038200000000 ] - [ 0.0090860000000000, 0.0072273400000000, 0.0141806400000000 ] - [ -0.0100598300000000, -0.0121927400000000, 0.0088158700000000 ] - [ 0.0002347600000000, 0.0000241500000000, -0.0002053400000000 ] - [ 0.0000211900000000, 0.0007555900000000, -0.0004590000000000 ] - [ 0.0000035500000000, 0.0000125000000000, 0.0000688900000000 ] - [ 0.0000052100000000, -0.0000433100000000, 0.0026149500000000 ] - [ 0.0000117100000000, -0.0000470200000000, 0.0016529800000000 ] - [ -0.0000055800000000, -0.0000340100000000, 0.0016529500000000 ] - [ 0.0000205400000000, -0.0000227800000000, 0.0026155000000000 ] - [ 0.0000390700000000, 0.0000044000000000, 0.0016765000000000 ] - [ 0.0000432200000000, 0.0000067300000000, 0.0000777000000000 ] - [ 0.0000440700000000, 0.0000185400000000, 0.0031547900000000 ] - [ 0.0000410700000000, 0.0000081800000000, 0.0002741400000000 ] - [ -0.0000498200000000, -0.0000179600000000, 0.0031543200000000 ] - [ -0.0000308900000000, -0.0000153600000000, 0.0016764500000000 ] - [ -0.0000425500000000, -0.0000024500000000, 0.0002737600000000 ] - [ -0.0000435100000000, -0.0000043600000000, 0.0000776200000000 ] - [ -0.0000159800000000, 0.0000279800000000, 0.0043775100000000 ] - [ -0.0000095800000000, 0.0000351000000000, 0.0003672800000000 ] - [ -0.0000090600000000, 0.0000414300000000, 0.0002886900000000 ] - [ -0.0000043800000000, 0.0000465700000000, 0.0001457800000000 ] - [ 0.0099563600000000, 0.0120641200000000, 0.0087011200000000 ] - [ -0.0002290400000000, -0.0000255000000000, -0.0003046700000000 ] - [ -0.0000189000000000, -0.0007384500000000, -0.0005545100000000 ] - [ 0.0000004800000000, -0.0000075400000000, -0.0000482000000000 ] - [ 0.0001726200000000, 0.0001141400000000, 0.0004225400000000 ] - [ 0.0000161500000000, 0.0002303400000000, 0.0001785000000000 ] - [ 0.0008043800000000, -0.0000024900000000, 0.0005291500000000 ] - [ -0.0089435100000000, -0.0071151300000000, 0.0142190400000000 ] - [ -0.0000232400000000, -0.0000178600000000, 0.0004218000000000 ] - [ 0.0000182300000000, -0.0000154400000000, 0.0001960100000000 ] - [ -0.0000086900000000, 0.0000182500000000, 0.0008751900000000 ] - [ -0.0000770100000000, -0.0000589900000000, 0.0112119500000000 ] - [ 0.0000064900000000, 0.0000134000000000, -0.0094833900000000 ] - [ -0.0000069700000000, 0.0000067300000000, -0.0003581000000000 ] - [ 0.0000027700000000, -0.0000181100000000, -0.0008892600000000 ] - [ -0.0000074800000000, -0.0000087900000000, -0.0000093300000000 ] - [ 0.0015718700000000, 0.0000865900000000, -0.0000250800000000 ] - [ -0.0050437100000000, 0.0041284100000000, -0.0031127000000000 ] - [ 0.0001711300000000, -0.0001543300000000, 0.0000194700000000 ] - [ -0.0001077300000000, -0.0010256100000000, 0.0000712700000000 ] - [ -0.0001050200000000, 0.0013523100000000, 0.0001095300000000 ] - [ -0.0000291000000000, 0.0000537200000000, -0.0000104800000000 ] - [ -0.0004451600000000, -0.0004477800000000, 0.0044298500000000 ] - [ -0.0008827000000000, -0.0000362000000000, 0.0001410600000000 ] - [ 0.0001118800000000, -0.0013703600000000, 0.0000858400000000 ] - [ 0.0000242500000000, -0.0000568300000000, -0.0000163800000000 ] - [ 0.0002399600000000, 0.0006859600000000, 0.0040727900000000 ] - [ 0.0008751800000000, 0.0000416800000000, 0.0001215500000000 ] - [ -0.0015850500000000, -0.0000733000000000, -0.0000527000000000 ] - [ 0.0050682800000000, -0.0041193000000000, -0.0031729100000000 ] - [ -0.0001711400000000, 0.0001390900000000, 0.0000144400000000 ] - [ 0.0001106000000000, 0.0010098000000000, 0.0000506500000000 ] - [ 0.0000626300000000, 0.0000646600000000, 0.0239133000000000 ] - [ 0.0000062500000000, -0.0000041200000000, 0.0009660800000000 ] - [ -0.0000218600000000, -0.0000067300000000, 0.0020056200000000 ] - [ -0.0000002000000000, -0.0000070100000000, 0.0001223800000000 ] - [ -0.0000027000000000, -0.0000068200000000, -0.0007565400000000 ] - [ 0.0000067800000000, 0.0000024900000000, -0.0008255800000000 ] - [ 0.0000192200000000, 0.0000085400000000, -0.0021398000000000 ] - [ -0.0000198300000000, -0.0000054800000000, -0.0185366400000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0017279600000000, 0.0015221600000000, -0.0001697900000000 ] - [ -0.0009749100000000, -0.0012733500000000, -0.0000193200000000 ] - [ 0.0019181800000000, -0.0005554200000000, -0.0008196500000000 ] - [ 0.0051764400000000, 0.0076573300000000, 0.0089655900000000 ] - [ -0.0014934300000000, 0.0012189900000000, 0.0000016800000000 ] - [ 0.0019347500000000, -0.0011476900000000, 0.0001100000000000 ] - [ 0.0020440400000000, -0.0069651300000000, -0.0071981600000000 ] - [ 0.0021829500000000, 0.0000518400000000, 0.0002261500000000 ] - [ 0.0020936100000000, 0.0000475800000000, -0.0002339900000000 ] - [ 0.0020055300000000, -0.0069671100000000, 0.0071440000000000 ] - [ 0.0018471200000000, -0.0011589000000000, -0.0001115000000000 ] - [ -0.0015667800000000, 0.0012028600000000, -0.0000013900000000 ] - [ 0.0051561600000000, 0.0077813700000000, -0.0090642300000000 ] - [ 0.0019083600000000, -0.0004546000000000, 0.0008003800000000 ] - [ -0.0009933400000000, -0.0011939000000000, 0.0000197200000000 ] - [ 0.0017204200000000, 0.0016054800000000, 0.0001670200000000 ] - [ -0.0543644600000000, -0.0000001000000000, 0.0000549100000000 ] - [ 0.0045577700000000, -0.0000023600000000, -0.0000520100000000 ] - [ -0.0008208500000000, 0.0000019000000000, -0.0000576400000000 ] - [ 0.0008620900000000, 0.0000001000000000, -0.0000575300000000 ] - [ 0.0006962400000000, 0.0016778800000000, 0.0004817200000000 ] - [ 0.0006792700000000, -0.0016663700000000, -0.0001261700000000 ] - [ 0.0006699900000000, -0.0016766200000000, 0.0002445600000000 ] - [ 0.0007053700000000, 0.0016654600000000, -0.0003597100000000 ] - [ -0.0009663200000000, 0.0058220600000000, 0.0100186300000000 ] - [ 0.0024199600000000, 0.0005855400000000, -0.0002264000000000 ] - [ -0.0013812800000000, -0.0013432000000000, -0.0000203600000000 ] - [ 0.0011156200000000, 0.0007177500000000, -0.0000016900000000 ] - [ 0.0030456500000000, -0.0003003200000000, 0.0007570800000000 ] - [ 0.0026050800000000, -0.0056101300000000, -0.0120982200000000 ] - [ 0.0011028800000000, -0.0006735800000000, 0.0000100500000000 ] - [ -0.0011593100000000, 0.0012172900000000, 0.0000245100000000 ] - [ -0.0012456400000000, 0.0012019200000000, -0.0000248200000000 ] - [ 0.0010223400000000, -0.0006842000000000, -0.0000096800000000 ] - [ 0.0024482600000000, -0.0056186300000000, 0.0121581000000000 ] - [ 0.0029644200000000, -0.0003231600000000, -0.0007370300000000 ] - [ 0.0011037300000000, 0.0008048600000000, 0.0000017000000000 ] - [ -0.0013923600000000, -0.0012673700000000, 0.0000198900000000 ] - [ 0.0023965900000000, 0.0006558700000000, 0.0002370100000000 ] - [ -0.0009054100000000, 0.0059366800000000, -0.0099972700000000 ] - [ 0.0011008700000000, 0.0014315700000000, -0.0008412600000000 ] - [ 0.0010944800000000, -0.0014330000000000, 0.0001584600000000 ] - [ 0.0010863200000000, -0.0014306000000000, -0.0002849700000000 ] - [ 0.0011083200000000, 0.0014315100000000, 0.0007086700000000 ] - [ -0.0013051300000000, 0.0000003900000000, -0.0000218900000000 ] - [ 0.0015541000000000, -0.0000560000000000, 0.0000639400000000 ] - [ -0.0008484900000000, 0.0000557400000000, 0.0000555200000000 ] - [ 0.0009033700000000, 0.0000001100000000, 0.0000569300000000 ] - [ 0.0141758500000000, -0.0000524200000000, 0.0001243400000000 ] - [ -0.0036707200000000, 0.0000287500000000, 0.0000101600000000 ] - [ 0.0024013500000000, -0.0002183700000000, -0.0000003500000000 ] - [ -0.0025719300000000, 0.0001686200000000, 0.0000000300000000 ] - [ -0.0020150200000000, -0.0021686800000000, -0.0000786400000000 ] - [ -0.0020091000000000, 0.0031215800000000, -0.0000928700000000 ] - [ -0.0019813700000000, 0.0031077600000000, 0.0000880500000000 ] - [ -0.0020497600000000, -0.0021757400000000, 0.0000711500000000 ] - [ 0.0055692600000000, 0.0000178700000000, 0.0002158100000000 ] - [ -0.0018759000000000, -0.0000284700000000, -0.0000039000000000 ] - [ 0.0055700700000000, 0.0000059700000000, -0.0002356200000000 ] - [ -0.0018751000000000, -0.0000134900000000, 0.0000024300000000 ] - [ -0.0054758800000000, -0.0002942700000000, 0.0006798600000000 ] - [ -0.0058450800000000, -0.0002973500000000, -0.0006948300000000 ] - [ -0.0000105900000000, -0.0000285300000000, -0.0003792900000000 ] - [ -0.0000147200000000, -0.0000280200000000, 0.0003796800000000 ] - [ -0.0013728400000000, -0.0000022600000000, -0.0000536600000000 ] - [ -0.0014026000000000, -0.0000047100000000, 0.0000636100000000 ] - [ -0.0000085200000000, -0.0000279400000000, 0.0003751000000000 ] - [ -0.0000145800000000, -0.0000284700000000, -0.0003745800000000 ] - [ 0.0033390900000000, 0.0000376800000000, -0.0002756000000000 ] - [ -0.0017424200000000, -0.0000227500000000, -0.0000288200000000 ] - [ 0.0033389800000000, 0.0000168000000000, 0.0002875400000000 ] - [ -0.0017434600000000, -0.0000196600000000, 0.0000287500000000 ] - [ -0.0039694800000000, -0.0065140900000000, 0.0006551500000000 ] - [ -0.0039836400000000, 0.0046742500000000, -0.0006105500000000 ] - [ -0.0039568700000000, 0.0046936600000000, 0.0006334200000000 ] - [ -0.0039838600000000, -0.0064901100000000, -0.0006327300000000 ] - [ 0.0273624700000000, 0.0000045700000000, -0.0000827800000000 ] - [ -0.0064255500000000, 0.0001485900000000, -0.0000242400000000 ] - [ 0.0033639800000000, 0.0001353600000000, 0.0000021600000000 ] - [ -0.0026625200000000, -0.0002386100000000, -0.0000003400000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0011483100000000, -0.0013866400000000, 0.0003589800000000 ] - [ -0.0000423100000000, -0.0014432600000000, 0.0001150300000000 ] - [ -0.0011225300000000, -0.0006438200000000, 0.0004743300000000 ] - [ 0.0157121200000000, 0.0132596200000000, 0.0141880800000000 ] - [ 0.0006438200000000, -0.0011225300000000, 0.0004743300000000 ] - [ 0.0013866400000000, -0.0011483100000000, 0.0003589800000000 ] - [ -0.0132596200000000, 0.0157121200000000, 0.0141880800000000 ] - [ 0.0014432600000000, -0.0000423100000000, 0.0001150300000000 ] - [ -0.0014432600000000, 0.0000423100000000, 0.0001150300000000 ] - [ 0.0132596200000000, -0.0157121200000000, 0.0141880800000000 ] - [ -0.0013866400000000, 0.0011483100000000, 0.0003589800000000 ] - [ -0.0006438200000000, 0.0011225300000000, 0.0004743300000000 ] - [ -0.0157121200000000, -0.0132596200000000, 0.0141880800000000 ] - [ 0.0011225300000000, 0.0006438200000000, 0.0004743300000000 ] - [ 0.0000423100000000, 0.0014432600000000, 0.0001150300000000 ] - [ 0.0011483100000000, 0.0013866400000000, 0.0003589800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2466880600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017553900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017553900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008484000000000 ] - [ 0.0004174200000000, 0.0001833400000000, -0.0035246700000000 ] - [ -0.0001833400000000, 0.0004174200000000, -0.0035246700000000 ] - [ 0.0001833400000000, -0.0004174200000000, -0.0035246700000000 ] - [ -0.0004174200000000, -0.0001833400000000, -0.0035246700000000 ] - [ 0.0139253200000000, 0.0185342100000000, 0.0087353100000000 ] - [ -0.0015687600000000, 0.0001205900000000, -0.0002572800000000 ] - [ -0.0001827200000000, -0.0017012500000000, -0.0005136300000000 ] - [ -0.0002628600000000, -0.0003504200000000, 0.0000110200000000 ] - [ 0.0017012500000000, -0.0001827200000000, -0.0005136300000000 ] - [ -0.0185342100000000, 0.0139253200000000, 0.0087353100000000 ] - [ 0.0003504200000000, -0.0002628600000000, 0.0000110200000000 ] - [ -0.0001205900000000, -0.0015687600000000, -0.0002572800000000 ] - [ 0.0001205900000000, 0.0015687600000000, -0.0002572800000000 ] - [ -0.0003504200000000, 0.0002628600000000, 0.0000110200000000 ] - [ 0.0185342100000000, -0.0139253200000000, 0.0087353100000000 ] - [ -0.0017012500000000, 0.0001827200000000, -0.0005136300000000 ] - [ 0.0002628600000000, 0.0003504200000000, 0.0000110200000000 ] - [ 0.0001827200000000, 0.0017012500000000, -0.0005136300000000 ] - [ 0.0015687600000000, -0.0001205900000000, -0.0002572800000000 ] - [ -0.0139253200000000, -0.0185342100000000, 0.0087353100000000 ] - [ 0.0007774800000000, 0.0002267600000000, 0.0050193600000000 ] - [ -0.0002267600000000, 0.0007774800000000, 0.0050193600000000 ] - [ 0.0002267600000000, -0.0007774800000000, 0.0050193600000000 ] - [ -0.0007774800000000, -0.0002267600000000, 0.0050193600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0494752300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012521900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012521900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010884100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0072276000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004129800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004129800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001416300000000 ] - [ -0.0063994000000000, -0.0050278600000000, 0.0005142000000000 ] - [ 0.0050278600000000, -0.0063994000000000, 0.0005142000000000 ] - [ -0.0050278600000000, 0.0063994000000000, 0.0005142000000000 ] - [ 0.0063994000000000, 0.0050278600000000, 0.0005142000000000 ] - [ 0.0006829100000000, 0.0023712300000000, 0.0083751500000000 ] - [ 0.0000247900000000, -0.0002926100000000, 0.0009748300000000 ] - [ -0.0006829100000000, -0.0023712300000000, 0.0083751500000000 ] - [ -0.0000247900000000, 0.0002926100000000, 0.0009748300000000 ] - [ 0.0023712300000000, -0.0006829100000000, 0.0083751500000000 ] - [ -0.0023712300000000, 0.0006829100000000, 0.0083751500000000 ] - [ -0.0002926100000000, -0.0000247900000000, 0.0009748300000000 ] - [ 0.0002926100000000, 0.0000247900000000, 0.0009748300000000 ] - [ -0.0030967700000000, -0.0006662200000000, -0.0059481100000000 ] - [ 0.0030967700000000, 0.0006662200000000, -0.0059481100000000 ] - [ -0.0004581100000000, -0.0000183300000000, -0.0009527600000000 ] - [ 0.0004581100000000, 0.0000183300000000, -0.0009527600000000 ] - [ 0.0006662200000000, -0.0030967700000000, -0.0059481100000000 ] - [ 0.0000183300000000, -0.0004581100000000, -0.0009527600000000 ] - [ -0.0006662200000000, 0.0030967700000000, -0.0059481100000000 ] - [ -0.0000183300000000, 0.0004581100000000, -0.0009527600000000 ] - [ 0.0063779600000000, 0.0085654900000000, -0.0011039800000000 ] - [ -0.0085654900000000, 0.0063779600000000, -0.0011039800000000 ] - [ 0.0085654900000000, -0.0063779600000000, -0.0011039800000000 ] - [ -0.0063779600000000, -0.0085654900000000, -0.0011039800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0837368800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009955100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009955100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001553300000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0011690000000000, 0.0013046500000000, -0.0003573400000000 ] - [ 0.0000618900000000, 0.0013613700000000, -0.0001058300000000 ] - [ 0.0011398100000000, 0.0005648800000000, -0.0004581400000000 ] - [ -0.0158967700000000, -0.0134961700000000, -0.0142124800000000 ] - [ -0.0005648800000000, 0.0011398100000000, -0.0004581400000000 ] - [ -0.0013046500000000, 0.0011690000000000, -0.0003573400000000 ] - [ 0.0134961700000000, -0.0158967700000000, -0.0142124800000000 ] - [ -0.0013613700000000, 0.0000618900000000, -0.0001058300000000 ] - [ 0.0013613700000000, -0.0000618900000000, -0.0001058300000000 ] - [ -0.0134961700000000, 0.0158967700000000, -0.0142124800000000 ] - [ 0.0013046500000000, -0.0011690000000000, -0.0003573400000000 ] - [ 0.0005648800000000, -0.0011398100000000, -0.0004581400000000 ] - [ 0.0158967700000000, 0.0134961700000000, -0.0142124800000000 ] - [ -0.0011398100000000, -0.0005648800000000, -0.0004581400000000 ] - [ -0.0000618900000000, -0.0013613700000000, -0.0001058300000000 ] - [ -0.0011690000000000, -0.0013046500000000, -0.0003573400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.2424500000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016377700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016377700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007409700000000 ] - [ -0.0004217500000000, -0.0001888000000000, 0.0036407800000000 ] - [ 0.0001888000000000, -0.0004217500000000, 0.0036407800000000 ] - [ -0.0001888000000000, 0.0004217500000000, 0.0036407800000000 ] - [ 0.0004217500000000, 0.0001888000000000, 0.0036407800000000 ] - [ -0.0137250700000000, -0.0183897700000000, -0.0087773400000000 ] - [ 0.0015715900000000, -0.0002180400000000, 0.0002506300000000 ] - [ 0.0001886300000000, 0.0016053600000000, 0.0004992800000000 ] - [ 0.0002720000000000, 0.0002537000000000, -0.0000114300000000 ] - [ -0.0016053600000000, 0.0001886300000000, 0.0004992800000000 ] - [ 0.0183897700000000, -0.0137250700000000, -0.0087773400000000 ] - [ -0.0002537000000000, 0.0002720000000000, -0.0000114300000000 ] - [ 0.0002180400000000, 0.0015715900000000, 0.0002506300000000 ] - [ -0.0002180400000000, -0.0015715900000000, 0.0002506300000000 ] - [ 0.0002537000000000, -0.0002720000000000, -0.0000114300000000 ] - [ -0.0183897700000000, 0.0137250700000000, -0.0087773400000000 ] - [ 0.0016053600000000, -0.0001886300000000, 0.0004992800000000 ] - [ -0.0002720000000000, -0.0002537000000000, -0.0000114300000000 ] - [ -0.0001886300000000, -0.0016053600000000, 0.0004992800000000 ] - [ -0.0015715900000000, 0.0002180400000000, 0.0002506300000000 ] - [ 0.0137250700000000, 0.0183897700000000, -0.0087773400000000 ] - [ -0.0007694700000000, -0.0002189700000000, -0.0051227200000000 ] - [ 0.0002189700000000, -0.0007694700000000, -0.0051227200000000 ] - [ -0.0002189700000000, 0.0007694700000000, -0.0051227200000000 ] - [ 0.0007694700000000, 0.0002189700000000, -0.0051227200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0485846200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011474800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011474800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009796600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0116344200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004011700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004011700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001417500000000 ] - [ 0.0063691400000000, 0.0050089700000000, -0.0005012100000000 ] - [ -0.0050089700000000, 0.0063691400000000, -0.0005012100000000 ] - [ 0.0050089700000000, -0.0063691400000000, -0.0005012100000000 ] - [ -0.0063691400000000, -0.0050089700000000, -0.0005012100000000 ] - [ -0.0006825200000000, -0.0022314500000000, -0.0083794800000000 ] - [ -0.0000241800000000, 0.0003000900000000, -0.0009747000000000 ] - [ 0.0006825200000000, 0.0022314500000000, -0.0083794800000000 ] - [ 0.0000241800000000, -0.0003000900000000, -0.0009747000000000 ] - [ -0.0022314500000000, 0.0006825200000000, -0.0083794800000000 ] - [ 0.0022314500000000, -0.0006825200000000, -0.0083794800000000 ] - [ 0.0003000900000000, 0.0000241800000000, -0.0009747000000000 ] - [ -0.0003000900000000, -0.0000241800000000, -0.0009747000000000 ] - [ 0.0030602900000000, 0.0006667600000000, 0.0059369900000000 ] - [ -0.0030602900000000, -0.0006667600000000, 0.0059369900000000 ] - [ 0.0004596800000000, 0.0000176800000000, 0.0009549000000000 ] - [ -0.0004596800000000, -0.0000176800000000, 0.0009549000000000 ] - [ -0.0006667600000000, 0.0030602900000000, 0.0059369900000000 ] - [ -0.0000176800000000, 0.0004596800000000, 0.0009549000000000 ] - [ 0.0006667600000000, -0.0030602900000000, 0.0059369900000000 ] - [ 0.0000176800000000, -0.0004596800000000, 0.0009549000000000 ] - [ -0.0063764200000000, -0.0085670200000000, 0.0010835500000000 ] - [ 0.0085670200000000, -0.0063764200000000, 0.0010835500000000 ] - [ -0.0085670200000000, 0.0063764200000000, 0.0010835500000000 ] - [ 0.0063764200000000, 0.0085670200000000, 0.0010835500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0757126500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009682500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009682500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001538800000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0071322900000000, -0.0069973900000000, 0.0000000000000000 ] - [ 0.0021032600000000, 0.0057981400000000, 0.0000000000000000 ] - [ -0.0071357700000000, -0.0006631200000000, 0.0000000000000000 ] - [ 0.0218282500000000, 0.0028415600000000, 0.0000000000000000 ] - [ 0.0056648800000000, -0.0060243700000000, 0.0000000000000000 ] - [ -0.0067353800000000, 0.0041639000000000, 0.0000000000000000 ] - [ 0.0150548200000000, -0.0077910700000000, 0.0000000000000000 ] - [ -0.0087998300000000, 0.0007213400000000, 0.0000000000000000 ] - [ -0.0088706100000000, 0.0006912900000000, 0.0000000000000000 ] - [ 0.0142831500000000, -0.0066443500000000, 0.0000000000000000 ] - [ -0.0067872900000000, 0.0041317900000000, 0.0000000000000000 ] - [ 0.0055936800000000, -0.0060214000000000, 0.0000000000000000 ] - [ 0.0236916500000000, 0.0045231200000000, 0.0000000000000000 ] - [ -0.0071401400000000, -0.0006197600000000, 0.0000000000000000 ] - [ 0.0020767000000000, 0.0058690200000000, 0.0000000000000000 ] - [ -0.0071708700000000, -0.0069348100000000, 0.0000000000000000 ] - [ 0.0141776800000000, 0.0000521800000000, -0.0001986800000000 ] - [ -0.0036684300000000, 0.0002175100000000, -0.0000616500000000 ] - [ 0.0024013100000000, -0.0000276900000000, -0.0000665000000000 ] - [ -0.0025700100000000, -0.0001675500000000, -0.0000575200000000 ] - [ -0.0020342300000000, -0.0031225200000000, -0.0063237500000000 ] - [ -0.0019966200000000, 0.0021691400000000, 0.0050766300000000 ] - [ -0.0019919600000000, 0.0021762400000000, -0.0049572100000000 ] - [ -0.0020289500000000, -0.0031079000000000, 0.0064347700000000 ] - [ 0.0033989600000000, 0.0016175500000000, 0.0000000000000000 ] - [ -0.0029878500000000, -0.0010215300000000, 0.0000000000000000 ] - [ 0.0021688300000000, 0.0011655900000000, 0.0000000000000000 ] - [ -0.0027273700000000, -0.0018953500000000, 0.0000000000000000 ] - [ -0.0038320600000000, 0.0009585700000000, 0.0000000000000000 ] - [ 0.0039569900000000, -0.0013186900000000, 0.0000000000000000 ] - [ -0.0024625000000000, 0.0013453300000000, 0.0000000000000000 ] - [ 0.0026677400000000, -0.0012766800000000, 0.0000000000000000 ] - [ 0.0025941800000000, -0.0012882900000000, 0.0000000000000000 ] - [ -0.0025386100000000, 0.0013281700000000, 0.0000000000000000 ] - [ 0.0039180100000000, -0.0013451200000000, 0.0000000000000000 ] - [ -0.0039104400000000, 0.0009548400000000, 0.0000000000000000 ] - [ -0.0027441400000000, -0.0018242200000000, 0.0000000000000000 ] - [ 0.0021521200000000, 0.0012461000000000, 0.0000000000000000 ] - [ -0.0030006600000000, -0.0009440500000000, 0.0000000000000000 ] - [ 0.0033536600000000, 0.0016689100000000, 0.0000000000000000 ] - [ -0.0020342300000000, -0.0031225200000000, 0.0063237500000000 ] - [ -0.0019966200000000, 0.0021691400000000, -0.0050766300000000 ] - [ -0.0019919600000000, 0.0021762400000000, 0.0049572100000000 ] - [ -0.0020289500000000, -0.0031079000000000, -0.0064347700000000 ] - [ 0.0141776800000000, 0.0000521800000000, 0.0001986800000000 ] - [ -0.0036684300000000, 0.0002175100000000, 0.0000616500000000 ] - [ 0.0024013100000000, -0.0000276900000000, 0.0000665000000000 ] - [ -0.0025700100000000, -0.0001675500000000, 0.0000575200000000 ] - [ -0.1557424200000000, -0.0000152000000000, 0.0000000000000000 ] - [ 0.0103086600000000, -0.0007962500000000, 0.0000000000000000 ] - [ -0.0093536000000000, 0.0007967000000000, 0.0000000000000000 ] - [ 0.0085202600000000, -0.0000000400000000, 0.0000000000000000 ] - [ -0.0004466300000000, 0.0004393800000000, 0.0000000000000000 ] - [ -0.0000277200000000, -0.0004439800000000, 0.0000000000000000 ] - [ -0.0000433300000000, -0.0004379300000000, 0.0000000000000000 ] - [ -0.0004250300000000, 0.0004428900000000, 0.0000000000000000 ] - [ -0.0088689200000000, 0.0000260200000000, -0.0002445000000000 ] - [ 0.0043201600000000, 0.0000831300000000, 0.0001388200000000 ] - [ -0.0088599600000000, 0.0000765400000000, 0.0002320800000000 ] - [ 0.0043134700000000, 0.0000752600000000, -0.0001372500000000 ] - [ 0.0100279700000000, -0.0009962600000000, 0.0130457300000000 ] - [ 0.0099389300000000, -0.0009931500000000, -0.0129066800000000 ] - [ 0.0000617500000000, 0.0002395900000000, 0.0018802800000000 ] - [ 0.0000613300000000, 0.0002357700000000, -0.0018754100000000 ] - [ 0.0100279700000000, -0.0009962600000000, -0.0130457300000000 ] - [ 0.0099389300000000, -0.0009931500000000, 0.0129066800000000 ] - [ 0.0000617500000000, 0.0002395900000000, -0.0018802800000000 ] - [ 0.0000613300000000, 0.0002357700000000, 0.0018754100000000 ] - [ -0.0088689200000000, 0.0000260200000000, 0.0002445000000000 ] - [ 0.0043201600000000, 0.0000831300000000, -0.0001388200000000 ] - [ -0.0088599600000000, 0.0000765400000000, -0.0002320800000000 ] - [ 0.0043134700000000, 0.0000752600000000, 0.0001372500000000 ] - [ 0.0216625200000000, 0.0297041900000000, 0.0000000000000000 ] - [ 0.0229858100000000, -0.0198040200000000, 0.0000000000000000 ] - [ 0.0229884700000000, -0.0198550100000000, 0.0000000000000000 ] - [ 0.0216067800000000, 0.0296150700000000, 0.0000000000000000 ] - [ -0.0088015500000000, 0.0000586300000000, 0.0000000000000000 ] - [ 0.0087222400000000, -0.0007414900000000, 0.0000000000000000 ] - [ -0.0053959700000000, -0.0002369900000000, 0.0000000000000000 ] - [ 0.0063433500000000, 0.0009864100000000, 0.0000000000000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000122100000000, -0.0000358000000000, 0.0004261900000000 ] - [ 0.0000080000000000, -0.0000322600000000, 0.0002009400000000 ] - [ 0.0000148000000000, -0.0000377300000000, 0.0008801200000000 ] - [ 0.0001131900000000, 0.0000316700000000, 0.0112175400000000 ] - [ 0.0000377300000000, 0.0000148000000000, 0.0008801200000000 ] - [ 0.0000358000000000, 0.0000122100000000, 0.0004261900000000 ] - [ -0.0000316700000000, 0.0001131900000000, 0.0112175400000000 ] - [ 0.0000322600000000, 0.0000080000000000, 0.0002009400000000 ] - [ -0.0000322600000000, -0.0000080000000000, 0.0002009400000000 ] - [ 0.0000316700000000, -0.0001131900000000, 0.0112175400000000 ] - [ -0.0000358000000000, -0.0000122100000000, 0.0004261900000000 ] - [ -0.0000377300000000, -0.0000148000000000, 0.0008801200000000 ] - [ -0.0001131900000000, -0.0000316700000000, 0.0112175400000000 ] - [ -0.0000148000000000, 0.0000377300000000, 0.0008801200000000 ] - [ -0.0000080000000000, 0.0000322600000000, 0.0002009400000000 ] - [ -0.0000122100000000, 0.0000358000000000, 0.0004261900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0113468800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004594400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004594400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000965000000000 ] - [ -0.0000771700000000, 0.0000887100000000, 0.0005845100000000 ] - [ -0.0000887100000000, -0.0000771700000000, 0.0005845100000000 ] - [ 0.0000887100000000, 0.0000771700000000, 0.0005845100000000 ] - [ 0.0000771700000000, -0.0000887100000000, 0.0005845100000000 ] - [ -0.0000062200000000, -0.0000621600000000, -0.0094781300000000 ] - [ 0.0000081100000000, -0.0000479600000000, -0.0003534100000000 ] - [ 0.0000063000000000, -0.0000364400000000, -0.0008845000000000 ] - [ 0.0000065000000000, -0.0000443300000000, -0.0000037600000000 ] - [ 0.0000364400000000, 0.0000063000000000, -0.0008845000000000 ] - [ 0.0000621600000000, -0.0000062200000000, -0.0094781300000000 ] - [ 0.0000443300000000, 0.0000065000000000, -0.0000037600000000 ] - [ 0.0000479600000000, 0.0000081100000000, -0.0003534100000000 ] - [ -0.0000479600000000, -0.0000081100000000, -0.0003534100000000 ] - [ -0.0000443300000000, -0.0000065000000000, -0.0000037600000000 ] - [ -0.0000621600000000, 0.0000062200000000, -0.0094781300000000 ] - [ -0.0000364400000000, -0.0000063000000000, -0.0008845000000000 ] - [ -0.0000065000000000, 0.0000443300000000, -0.0000037600000000 ] - [ -0.0000063000000000, 0.0000364400000000, -0.0008845000000000 ] - [ -0.0000081100000000, 0.0000479600000000, -0.0003534100000000 ] - [ 0.0000062200000000, 0.0000621600000000, -0.0094781300000000 ] - [ 0.0000719100000000, -0.0000933700000000, 0.0004411600000000 ] - [ 0.0000933700000000, 0.0000719100000000, 0.0004411600000000 ] - [ -0.0000933700000000, -0.0000719100000000, 0.0004411600000000 ] - [ -0.0000719100000000, 0.0000933700000000, 0.0004411600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0075385600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003470600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003470600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001945300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1435648800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006477000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006477000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001822200000000 ] - [ 0.0000142600000000, 0.0000113700000000, 0.0002555400000000 ] - [ -0.0000113700000000, 0.0000142600000000, 0.0002555400000000 ] - [ 0.0000113700000000, -0.0000142600000000, 0.0002555400000000 ] - [ -0.0000142600000000, -0.0000113700000000, 0.0002555400000000 ] - [ -0.0002199100000000, 0.0109486300000000, 0.0027772900000000 ] - [ 0.0000002600000000, 0.0001218800000000, 0.0000072500000000 ] - [ 0.0002199100000000, -0.0109486300000000, 0.0027772900000000 ] - [ -0.0000002600000000, -0.0001218800000000, 0.0000072500000000 ] - [ 0.0109486300000000, 0.0002199100000000, 0.0027772900000000 ] - [ -0.0109486300000000, -0.0002199100000000, 0.0027772900000000 ] - [ 0.0001218800000000, -0.0000002600000000, 0.0000072500000000 ] - [ -0.0001218800000000, 0.0000002600000000, 0.0000072500000000 ] - [ -0.0108467800000000, -0.0002166400000000, 0.0028089100000000 ] - [ 0.0108467800000000, 0.0002166400000000, 0.0028089100000000 ] - [ -0.0001171500000000, 0.0000009500000000, 0.0000162500000000 ] - [ 0.0001171500000000, -0.0000009500000000, 0.0000162500000000 ] - [ 0.0002166400000000, -0.0108467800000000, 0.0028089100000000 ] - [ -0.0000009500000000, -0.0001171500000000, 0.0000162500000000 ] - [ -0.0002166400000000, 0.0108467800000000, 0.0028089100000000 ] - [ 0.0000009500000000, 0.0001171500000000, 0.0000162500000000 ] - [ -0.0000309600000000, -0.0000394400000000, -0.0014114900000000 ] - [ 0.0000394400000000, -0.0000309600000000, -0.0014114900000000 ] - [ -0.0000394400000000, 0.0000309600000000, -0.0014114900000000 ] - [ 0.0000309600000000, 0.0000394400000000, -0.0014114900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0941300300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016066000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016066000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001662400000000 ]- atom: 57 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0043507000000000, -0.0034194700000000, 0.0015843000000000 ] - [ 0.0012838400000000, 0.0048431100000000, -0.0050544200000000 ] - [ -0.0007894000000000, 0.0006226200000000, 0.0001717100000000 ] - [ 0.0005098100000000, -0.0014122900000000, -0.0001080700000000 ] - [ 0.0070570000000000, -0.0015379700000000, 0.0005031000000000 ] - [ -0.0052291700000000, 0.0025986400000000, -0.0013559400000000 ] - [ 0.0007812400000000, 0.0007960600000000, 0.0000372000000000 ] - [ -0.0008348900000000, -0.0002746300000000, -0.0000546400000000 ] - [ -0.0053129200000000, 0.0025892600000000, 0.0013665800000000 ] - [ 0.0068186300000000, -0.0015950900000000, -0.0006308500000000 ] - [ -0.0009133300000000, -0.0002895400000000, 0.0000555400000000 ] - [ 0.0006908600000000, 0.0007859600000000, -0.0000402400000000 ] - [ 0.0013374800000000, 0.0049422800000000, 0.0050559800000000 ] - [ -0.0043617000000000, -0.0033286000000000, -0.0015703900000000 ] - [ 0.0005057500000000, -0.0013245500000000, 0.0001080000000000 ] - [ -0.0008030900000000, 0.0007003300000000, -0.0001691000000000 ] - [ 0.0055701900000000, 0.0002852100000000, 0.0006360500000000 ] - [ -0.0018746900000000, 0.0000303700000000, -0.0000348800000000 ] - [ 0.0055689300000000, 0.0003054200000000, -0.0007304600000000 ] - [ -0.0018743100000000, 0.0000256700000000, -0.0000780700000000 ] - [ -0.0054705800000000, -0.0000101400000000, 0.0023510500000000 ] - [ -0.0058489400000000, -0.0000116300000000, -0.0022518400000000 ] - [ -0.0000100000000000, 0.0000199400000000, -0.0002411900000000 ] - [ -0.0000151100000000, 0.0000201900000000, 0.0003539700000000 ] - [ 0.0086949400000000, 0.0034273900000000, 0.0004133900000000 ] - [ -0.0038320000000000, -0.0024296300000000, 0.0008748700000000 ] - [ 0.0018587900000000, 0.0003653300000000, 0.0001109300000000 ] - [ -0.0011456100000000, -0.0002835700000000, 0.0000268600000000 ] - [ -0.0039678200000000, 0.0025739600000000, -0.0010244200000000 ] - [ 0.0049201300000000, -0.0062567000000000, 0.0041313900000000 ] - [ -0.0014181600000000, 0.0000729600000000, -0.0001481200000000 ] - [ 0.0017407400000000, 0.0004361700000000, 0.0000814800000000 ] - [ 0.0049050600000000, -0.0062648900000000, -0.0041169100000000 ] - [ -0.0040481700000000, 0.0025525200000000, 0.0010110500000000 ] - [ 0.0016685400000000, 0.0004164900000000, -0.0000795500000000 ] - [ -0.0015086500000000, 0.0000666700000000, 0.0001447100000000 ] - [ -0.0038521900000000, -0.0023571400000000, -0.0008845400000000 ] - [ 0.0085763800000000, 0.0036072200000000, -0.0002689000000000 ] - [ -0.0011527000000000, -0.0001939100000000, -0.0000280400000000 ] - [ 0.0018372200000000, 0.0004450100000000, -0.0001052700000000 ] - [ -0.0013807400000000, -0.0000278400000000, 0.0030317300000000 ] - [ -0.0013940900000000, -0.0000243900000000, -0.0031273600000000 ] - [ -0.0000079100000000, 0.0000201100000000, 0.0004048800000000 ] - [ -0.0000129800000000, 0.0000204700000000, -0.0005145500000000 ] - [ 0.0033380200000000, 0.0000034400000000, -0.0006024500000000 ] - [ -0.0017430100000000, 0.0000308200000000, 0.0000406100000000 ] - [ 0.0033417900000000, 0.0000029100000000, 0.0007294200000000 ] - [ -0.0017427000000000, 0.0000256500000000, 0.0000695100000000 ] - [ -0.0088662000000000, 0.0010147100000000, -0.0001942800000000 ] - [ 0.0043134500000000, -0.0002410200000000, 0.0000003300000000 ] - [ -0.0088595200000000, 0.0009756000000000, 0.0002417300000000 ] - [ 0.0043138900000000, -0.0002333500000000, -0.0000009400000000 ] - [ 0.0100176100000000, -0.0000553300000000, 0.0109741800000000 ] - [ 0.0099479300000000, -0.0000494100000000, -0.0108220500000000 ] - [ 0.0000533700000000, -0.0000785200000000, 0.0001203800000000 ] - [ 0.0000683700000000, -0.0000805200000000, -0.0001188100000000 ] - [ -0.0585782500000000, 0.0000013000000000, 0.0001395500000000 ] - [ 0.0069316200000000, 0.0001431300000000, -0.0000026600000000 ] - [ -0.0010418900000000, -0.0001432900000000, 0.0000033100000000 ] - [ 0.0010035800000000, -0.0000006100000000, 0.0000006700000000 ] - [ 0.0035438800000000, -0.0067468700000000, 0.0007181200000000 ] - [ 0.0033394200000000, 0.0066880700000000, -0.0005642700000000 ] - [ 0.0033445800000000, 0.0067442600000000, 0.0005640300000000 ] - [ 0.0035349900000000, -0.0066869300000000, -0.0007125500000000 ] - [ 0.0006975100000000, -0.0019585300000000, -0.0007198400000000 ] - [ 0.0006964600000000, 0.0019570300000000, 0.0005734300000000 ] - [ 0.0006846700000000, 0.0019574700000000, -0.0005702900000000 ] - [ 0.0007067100000000, -0.0019561800000000, 0.0007117100000000 ] - [ -0.0069781000000000, 0.0000021400000000, -0.0000024100000000 ] - [ 0.0034848100000000, 0.0000609300000000, 0.0000031400000000 ] - [ -0.0010163900000000, -0.0000610500000000, -0.0000018200000000 ] - [ 0.0009381700000000, -0.0000015300000000, -0.0000012300000000 ] - [ 0.0209348600000000, 0.0007841600000000, -0.0241121200000000 ] - [ 0.0207836700000000, 0.0007540500000000, 0.0237988000000000 ] - [ 0.0003646700000000, -0.0000086200000000, -0.0002847600000000 ] - [ 0.0003883900000000, -0.0000054000000000, 0.0002800700000000 ] - [ -0.0164873600000000, -0.0023450500000000, 0.0000078100000000 ] - [ 0.0060708100000000, 0.0001960400000000, 0.0000002500000000 ] - [ -0.0165152400000000, -0.0024344400000000, -0.0001082500000000 ] - [ 0.0060697500000000, 0.0002175800000000, 0.0000046800000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0025545500000000, 0.0019072900000000, -0.0000424200000000 ] - [ -0.0055696500000000, 0.0041435100000000, -0.0031765100000000 ] - [ -0.0001237400000000, -0.0005498300000000, 0.0000169300000000 ] - [ -0.0001962100000000, -0.0016199000000000, 0.0000594100000000 ] - [ 0.0020639300000000, -0.0010587300000000, 0.0040486400000000 ] - [ -0.0023015100000000, 0.0011558100000000, 0.0000936700000000 ] - [ -0.0002331000000000, -0.0008847400000000, 0.0001288000000000 ] - [ 0.0002016300000000, -0.0003811400000000, -0.0000137700000000 ] - [ 0.0023015100000000, -0.0011558100000000, 0.0000936700000000 ] - [ -0.0020639300000000, 0.0010587300000000, 0.0040486400000000 ] - [ -0.0002016300000000, 0.0003811400000000, -0.0000137700000000 ] - [ 0.0002331000000000, 0.0008847400000000, 0.0001288000000000 ] - [ 0.0055696500000000, -0.0041435100000000, -0.0031765100000000 ] - [ -0.0025545500000000, -0.0019072900000000, -0.0000424200000000 ] - [ 0.0001962100000000, 0.0016199000000000, 0.0000594100000000 ] - [ 0.0001237400000000, 0.0005498300000000, 0.0000169300000000 ] - [ 0.0002276500000000, 0.0006727900000000, 0.0083456900000000 ] - [ -0.0000034600000000, -0.0003790300000000, 0.0009152600000000 ] - [ -0.0002276500000000, -0.0006727900000000, 0.0083456900000000 ] - [ 0.0000034600000000, 0.0003790300000000, 0.0009152600000000 ] - [ 0.0007043100000000, -0.0002260600000000, 0.0084121200000000 ] - [ -0.0007043100000000, 0.0002260600000000, 0.0084121200000000 ] - [ -0.0003780700000000, 0.0000030500000000, 0.0010271700000000 ] - [ 0.0003780700000000, -0.0000030500000000, 0.0010271700000000 ] - [ 0.0012703600000000, 0.0017326000000000, 0.0044540300000000 ] - [ 0.0008883300000000, -0.0003308700000000, 0.0001347300000000 ] - [ -0.0011480800000000, -0.0023989000000000, 0.0001033300000000 ] - [ 0.0003902300000000, 0.0001132100000000, -0.0000134100000000 ] - [ -0.0015274100000000, 0.0001980000000000, 0.0000633400000000 ] - [ 0.0042540500000000, 0.0055786600000000, -0.0031082600000000 ] - [ -0.0004621100000000, 0.0001333600000000, 0.0000173200000000 ] - [ 0.0019991300000000, -0.0025522700000000, -0.0000349400000000 ] - [ -0.0042540500000000, -0.0055786600000000, -0.0031082600000000 ] - [ 0.0015274100000000, -0.0001980000000000, 0.0000633400000000 ] - [ -0.0019991300000000, 0.0025522700000000, -0.0000349400000000 ] - [ 0.0004621100000000, -0.0001333600000000, 0.0000173200000000 ] - [ -0.0008883300000000, 0.0003308700000000, 0.0001347300000000 ] - [ -0.0012703600000000, -0.0017326000000000, 0.0044540300000000 ] - [ -0.0003902300000000, -0.0001132100000000, -0.0000134100000000 ] - [ 0.0011480800000000, 0.0023989000000000, 0.0001033300000000 ] - [ 0.0000523900000000, -0.0002829400000000, -0.0060013200000000 ] - [ -0.0000523900000000, 0.0002829400000000, -0.0060013200000000 ] - [ -0.0003732800000000, -0.0000294500000000, -0.0010045900000000 ] - [ 0.0003732800000000, 0.0000294500000000, -0.0010045900000000 ] - [ 0.0002804000000000, 0.0000674600000000, -0.0058860400000000 ] - [ 0.0000289100000000, -0.0003740100000000, -0.0008943000000000 ] - [ -0.0002804000000000, -0.0000674600000000, -0.0058860400000000 ] - [ -0.0000289100000000, 0.0003740100000000, -0.0008943000000000 ] - [ -0.0002394900000000, 0.0129364100000000, 0.0028016900000000 ] - [ 0.0001387600000000, 0.0018776900000000, 0.0000068000000000 ] - [ 0.0002394900000000, -0.0129364100000000, 0.0028016900000000 ] - [ -0.0001387600000000, -0.0018776900000000, 0.0000068000000000 ] - [ 0.0130168200000000, 0.0002409600000000, 0.0027747800000000 ] - [ -0.0130168200000000, -0.0002409600000000, 0.0027747800000000 ] - [ 0.0018781600000000, -0.0001383800000000, 0.0000063100000000 ] - [ -0.0018781600000000, 0.0001383800000000, 0.0000063100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0669964900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013755600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013746500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003314600000000 ] - [ 0.0007079600000000, 0.0005762200000000, -0.0034834400000000 ] - [ -0.0005548800000000, 0.0007288100000000, -0.0034829800000000 ] - [ 0.0005548800000000, -0.0007288100000000, -0.0034829800000000 ] - [ -0.0007079600000000, -0.0005762200000000, -0.0034834400000000 ] - [ 0.0007201200000000, 0.0005707300000000, 0.0031154400000000 ] - [ -0.0005761400000000, 0.0007149700000000, 0.0031219100000000 ] - [ 0.0005761400000000, -0.0007149700000000, 0.0031219100000000 ] - [ -0.0007201200000000, -0.0005707300000000, 0.0031154400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0199753900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013777900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013775600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003317000000000 ] - [ -0.0246816100000000, 0.0007698100000000, 0.0055494400000000 ] - [ 0.0246816100000000, -0.0007698100000000, 0.0055494400000000 ] - [ -0.0000974200000000, -0.0000521400000000, -0.0000204500000000 ] - [ 0.0000974200000000, 0.0000521400000000, -0.0000204500000000 ] - [ -0.0007646700000000, -0.0248410900000000, 0.0054938800000000 ] - [ 0.0000500900000000, -0.0000916100000000, -0.0000203800000000 ] - [ 0.0007646700000000, 0.0248410900000000, 0.0054938800000000 ] - [ -0.0000500900000000, 0.0000916100000000, -0.0000203800000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0494991900000000, 0.0320452900000000, 0.0000000000000000 ] - [ -0.0169480300000000, -0.0041516700000000, 0.0000000000000000 ] - [ 0.0092843300000000, 0.0134835400000000, 0.0000000000000000 ] - [ -0.0040922400000000, -0.0026612200000000, 0.0000000000000000 ] - [ 0.0603445600000000, -0.0291014200000000, 0.0000000000000000 ] - [ -0.0188389500000000, 0.0023425700000000, 0.0000000000000000 ] - [ 0.0058298100000000, -0.0093829100000000, 0.0000000000000000 ] - [ -0.0042586600000000, 0.0029938800000000, 0.0000000000000000 ] - [ 0.0641695000000000, -0.0324091500000000, 0.0000000000000000 ] - [ -0.0189082200000000, 0.0023607600000000, 0.0000000000000000 ] - [ 0.0057503500000000, -0.0093773400000000, 0.0000000000000000 ] - [ -0.0043544600000000, 0.0029895500000000, 0.0000000000000000 ] - [ 0.0482093900000000, 0.0299588300000000, 0.0000000000000000 ] - [ -0.0169680800000000, -0.0040319500000000, 0.0000000000000000 ] - [ 0.0092865400000000, 0.0135924500000000, 0.0000000000000000 ] - [ -0.0040881800000000, -0.0025750100000000, 0.0000000000000000 ] - [ -0.0039801900000000, -0.0046766000000000, 0.0063255900000000 ] - [ -0.0039637500000000, 0.0065087900000000, -0.0086118300000000 ] - [ -0.0039753100000000, 0.0064944600000000, 0.0085198800000000 ] - [ -0.0039727300000000, -0.0046910700000000, -0.0064296100000000 ] - [ 0.0273652200000000, -0.0000051700000000, -0.0005191600000000 ] - [ -0.0064270700000000, -0.0001356200000000, 0.0000452400000000 ] - [ 0.0033671800000000, -0.0001486100000000, 0.0000621600000000 ] - [ -0.0026641800000000, 0.0002383900000000, 0.0000504000000000 ] - [ 0.0040205500000000, -0.0005315300000000, 0.0000000000000000 ] - [ -0.0041467900000000, 0.0010155200000000, 0.0000000000000000 ] - [ 0.0037637100000000, 0.0020797700000000, 0.0000000000000000 ] - [ -0.0032602600000000, -0.0025056100000000, 0.0000000000000000 ] - [ 0.0051513200000000, -0.0005029100000000, 0.0000000000000000 ] - [ -0.0044318500000000, -0.0000319200000000, 0.0000000000000000 ] - [ 0.0036036200000000, -0.0018569700000000, 0.0000000000000000 ] - [ -0.0044236000000000, 0.0025545600000000, 0.0000000000000000 ] - [ 0.0050452700000000, -0.0005055800000000, 0.0000000000000000 ] - [ -0.0045194200000000, -0.0000353000000000, 0.0000000000000000 ] - [ 0.0034976700000000, -0.0018600200000000, 0.0000000000000000 ] - [ -0.0045072300000000, 0.0025560300000000, 0.0000000000000000 ] - [ 0.0040332600000000, -0.0004492300000000, 0.0000000000000000 ] - [ -0.0041477600000000, 0.0010861800000000, 0.0000000000000000 ] - [ 0.0037665400000000, 0.0021694800000000, 0.0000000000000000 ] - [ -0.0032602900000000, -0.0024064000000000, 0.0000000000000000 ] - [ 0.0273652200000000, -0.0000051700000000, 0.0005191600000000 ] - [ -0.0064270700000000, -0.0001356200000000, -0.0000452400000000 ] - [ 0.0033671800000000, -0.0001486100000000, -0.0000621600000000 ] - [ -0.0026641800000000, 0.0002383900000000, -0.0000504000000000 ] - [ -0.0039801900000000, -0.0046766000000000, -0.0063255900000000 ] - [ -0.0039637500000000, 0.0065087900000000, 0.0086118300000000 ] - [ -0.0039753100000000, 0.0064944600000000, -0.0085198800000000 ] - [ -0.0039727300000000, -0.0046910700000000, 0.0064296100000000 ] - [ 0.0216096800000000, 0.0197715000000000, 0.0000000000000000 ] - [ 0.0230116700000000, -0.0297366500000000, 0.0000000000000000 ] - [ 0.0229612400000000, -0.0295800700000000, 0.0000000000000000 ] - [ 0.0216580000000000, 0.0198842900000000, 0.0000000000000000 ] - [ -0.0087999700000000, -0.0000610800000000, 0.0000000000000000 ] - [ 0.0087177700000000, 0.0002382100000000, 0.0000000000000000 ] - [ -0.0053961500000000, 0.0007395100000000, 0.0000000000000000 ] - [ 0.0063406800000000, -0.0009824600000000, 0.0000000000000000 ] - [ 0.0207532100000000, 0.0023843100000000, -0.0246251900000000 ] - [ 0.0209697700000000, 0.0023960800000000, 0.0248920300000000 ] - [ 0.0003830400000000, -0.0002075400000000, -0.0000910400000000 ] - [ 0.0003686300000000, -0.0002067700000000, 0.0000899700000000 ] - [ -0.0165041400000000, -0.0007438900000000, -0.0007819100000000 ] - [ 0.0060688400000000, 0.0000006100000000, 0.0000543100000000 ] - [ -0.0164993500000000, -0.0007941300000000, 0.0007539600000000 ] - [ 0.0060681500000000, 0.0000107500000000, -0.0000472100000000 ] - [ -0.0165041400000000, -0.0007438900000000, 0.0007819100000000 ] - [ 0.0060688400000000, 0.0000006100000000, -0.0000543100000000 ] - [ -0.0164993500000000, -0.0007941300000000, -0.0007539600000000 ] - [ 0.0060681500000000, 0.0000107500000000, 0.0000472100000000 ] - [ 0.0207532100000000, 0.0023843100000000, 0.0246251900000000 ] - [ 0.0209697700000000, 0.0023960800000000, -0.0248920300000000 ] - [ 0.0003830400000000, -0.0002075400000000, 0.0000910400000000 ] - [ 0.0003686300000000, -0.0002067700000000, -0.0000899700000000 ] - [ -0.3324954500000000, 0.0000300300000000, 0.0000000000000000 ] - [ 0.0347110100000000, 0.0029904800000000, 0.0000000000000000 ] - [ -0.0222430300000000, -0.0029899700000000, 0.0000000000000000 ] - [ 0.0103820000000000, -0.0000008500000000, 0.0000000000000000 ] - [ 0.0013077400000000, 0.0043341500000000, 0.0000000000000000 ] - [ -0.0009527000000000, -0.0043511100000000, 0.0000000000000000 ] - [ -0.0009087700000000, -0.0043385000000000, 0.0000000000000000 ] - [ 0.0012800800000000, 0.0043522600000000, 0.0000000000000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0003667800000000, -0.0004931000000000, 0.0239172200000000 ] - [ 0.0000152500000000, -0.0000419100000000, 0.0009650000000000 ] - [ 0.0000027700000000, -0.0000547100000000, 0.0020061200000000 ] - [ 0.0000037000000000, -0.0000445200000000, 0.0001218500000000 ] - [ 0.0004931000000000, -0.0003667800000000, 0.0239172200000000 ] - [ 0.0000547100000000, 0.0000027700000000, 0.0020061200000000 ] - [ 0.0000419100000000, 0.0000152500000000, 0.0009650000000000 ] - [ 0.0000445200000000, 0.0000037000000000, 0.0001218500000000 ] - [ -0.0004931000000000, 0.0003667800000000, 0.0239172200000000 ] - [ -0.0000547100000000, -0.0000027700000000, 0.0020061200000000 ] - [ -0.0000419100000000, -0.0000152500000000, 0.0009650000000000 ] - [ -0.0000445200000000, -0.0000037000000000, 0.0001218500000000 ] - [ 0.0003667800000000, 0.0004931000000000, 0.0239172200000000 ] - [ -0.0000152500000000, 0.0000419100000000, 0.0009650000000000 ] - [ -0.0000027700000000, 0.0000547100000000, 0.0020061200000000 ] - [ -0.0000037000000000, 0.0000445200000000, 0.0001218500000000 ] - [ 0.0006405200000000, 0.0006181700000000, -0.0011446900000000 ] - [ -0.0006181700000000, 0.0006405200000000, -0.0011446900000000 ] - [ 0.0006181700000000, -0.0006405200000000, -0.0011446900000000 ] - [ -0.0006405200000000, -0.0006181700000000, -0.0011446900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0841490100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010394500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010394500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001010700000000 ] - [ -0.0000114400000000, -0.0000541000000000, -0.0185353600000000 ] - [ 0.0000027700000000, -0.0000415600000000, -0.0021404200000000 ] - [ 0.0000048300000000, -0.0000440400000000, -0.0008256900000000 ] - [ 0.0000038900000000, -0.0000429900000000, -0.0007560200000000 ] - [ 0.0000541000000000, -0.0000114400000000, -0.0185353600000000 ] - [ 0.0000440400000000, 0.0000048300000000, -0.0008256900000000 ] - [ 0.0000415600000000, 0.0000027700000000, -0.0021404200000000 ] - [ 0.0000429900000000, 0.0000038900000000, -0.0007560200000000 ] - [ -0.0000541000000000, 0.0000114400000000, -0.0185353600000000 ] - [ -0.0000440400000000, -0.0000048300000000, -0.0008256900000000 ] - [ -0.0000415600000000, -0.0000027700000000, -0.0021404200000000 ] - [ -0.0000429900000000, -0.0000038900000000, -0.0007560200000000 ] - [ 0.0000114400000000, 0.0000541000000000, -0.0185353600000000 ] - [ -0.0000027700000000, 0.0000415600000000, -0.0021404200000000 ] - [ -0.0000048300000000, 0.0000440400000000, -0.0008256900000000 ] - [ -0.0000038900000000, 0.0000429900000000, -0.0007560200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0753175200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009307400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009307400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002058500000000 ] - [ -0.0006454200000000, -0.0006251600000000, -0.0010435800000000 ] - [ 0.0006251600000000, -0.0006454200000000, -0.0010435800000000 ] - [ -0.0006251600000000, 0.0006454200000000, -0.0010435800000000 ] - [ 0.0006454200000000, 0.0006251600000000, -0.0010435800000000 ] - [ -0.0000122400000000, 0.0000077000000000, -0.0014150600000000 ] - [ -0.0000077000000000, -0.0000122400000000, -0.0014150600000000 ] - [ 0.0000077000000000, 0.0000122400000000, -0.0014150600000000 ] - [ 0.0000122400000000, -0.0000077000000000, -0.0014150600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0941299200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015981300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015981300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001733300000000 ] - [ -0.0240466400000000, -0.0000623900000000, 0.0055260400000000 ] - [ 0.0240466400000000, 0.0000623900000000, 0.0055260400000000 ] - [ -0.0002828300000000, 0.0000012600000000, -0.0000179900000000 ] - [ 0.0002828300000000, -0.0000012600000000, -0.0000179900000000 ] - [ 0.0000623900000000, -0.0240466400000000, 0.0055260400000000 ] - [ -0.0000012600000000, -0.0002828300000000, -0.0000179900000000 ] - [ -0.0000623900000000, 0.0240466400000000, 0.0055260400000000 ] - [ 0.0000012600000000, 0.0002828300000000, -0.0000179900000000 ] - [ -0.0000551700000000, 0.0238647800000000, 0.0055157900000000 ] - [ 0.0000033500000000, 0.0002822500000000, -0.0000208000000000 ] - [ 0.0000551700000000, -0.0238647800000000, 0.0055157900000000 ] - [ -0.0000033500000000, -0.0002822500000000, -0.0000208000000000 ] - [ 0.0238647800000000, 0.0000551700000000, 0.0055157900000000 ] - [ -0.0238647800000000, -0.0000551700000000, 0.0055157900000000 ] - [ 0.0002822500000000, -0.0000033500000000, -0.0000208000000000 ] - [ -0.0002822500000000, 0.0000033500000000, -0.0000208000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.3201809900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0040183100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0040183100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000847700000000 ] - [ -0.0000115600000000, -0.0000134300000000, 0.0048175700000000 ] - [ 0.0000134300000000, -0.0000115600000000, 0.0048175700000000 ] - [ -0.0000134300000000, 0.0000115600000000, 0.0048175700000000 ] - [ 0.0000115600000000, 0.0000134300000000, 0.0048175700000000 ]