# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c106960e-becf-44b2-a86e-aef10b889b04/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 Nd3Sb5O12 / I-43m (217) / materials id 3782](https://mdr.nims.go.jp/datasets/b0124831-ccb6-4307-ac65-eb7630c416c9) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "I-43m" number: 217 Hall_symbol: "I -4 2 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -5.476689160000000, 5.476689160000000, 5.476689160000000 ] # a - [ 5.476689160000000, -5.476689160000000, 5.476689160000000 ] # b - [ 5.476689160000000, 5.476689160000000, -5.476689160000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.472741290000000, 0.198249990000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.801750010000000, 0.801750010000000, 0.274491300000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.198249990000000, 0.000000000000000, 0.472741290000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.527258710000000, 0.725508700000000, 0.527258710000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.472741290000000, 0.198249990000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.725508700000000, 0.527258710000000, 0.527258710000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.274491300000000, 0.801750010000000, 0.801750010000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.198249990000000, 0.472741290000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.527258710000000, 0.527258710000000, 0.725508700000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.472741290000000, 0.000000000000000, 0.198249990000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.801750010000000, 0.274491300000000, 0.801750010000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.198249990000000, 0.472741290000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.511078590000000, 0.711690790000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.288309210000000, 0.288309210000000, 0.799387800000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.711690790000000, 0.000000000000000, 0.511078590000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.488921410000000, 0.200612200000000, 0.488921410000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.000000000000000, 0.711690790000000, 0.511078590000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.288309210000000, 0.799387800000000, 0.288309210000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.511078590000000, 0.000000000000000, 0.711690790000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.488921410000000, 0.488921410000000, 0.200612200000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.711690790000000, 0.511078590000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.799387800000000, 0.288309210000000, 0.288309210000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.200612200000000, 0.488921410000000, 0.488921410000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.511078590000000, 0.711690790000000, 0.000000000000000 ] mass: 15.999400 - symbol: Sb # 25 coordinates: [ 0.489383780000000, 0.489383780000000, 0.489383780000000 ] mass: 121.760000 - symbol: Sb # 26 coordinates: [ 0.510616220000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 - symbol: Sb # 27 coordinates: [ 0.000000000000000, 0.510616220000000, 0.000000000000000 ] mass: 121.760000 - symbol: Sb # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.510616220000000 ] mass: 121.760000 - symbol: Sb # 29 coordinates: [ 0.277298430000000, 0.000000000000000, 0.277298430000000 ] mass: 121.760000 - symbol: Sb # 30 coordinates: [ 0.722701570000000, 0.000000000000000, 0.722701570000000 ] mass: 121.760000 - symbol: Sb # 31 coordinates: [ 0.000000000000000, 0.722701570000000, 0.722701570000000 ] mass: 121.760000 - symbol: Sb # 32 coordinates: [ 0.000000000000000, 0.277298430000000, 0.277298430000000 ] mass: 121.760000 - symbol: Sb # 33 coordinates: [ 0.722701570000000, 0.722701570000000, 0.000000000000000 ] mass: 121.760000 - symbol: Sb # 34 coordinates: [ 0.277298430000000, 0.277298430000000, 0.000000000000000 ] mass: 121.760000 - symbol: Nd # 35 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 144.242000 - symbol: Nd # 36 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 144.242000 - symbol: Nd # 37 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 144.242000 - symbol: Nd # 38 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 144.242000 - symbol: Nd # 39 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 144.242000 - symbol: Nd # 40 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 144.242000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.091296034044043, 0.091296034044043 ] # a* - [ 0.091296034044043, 0.000000000000000, 0.091296034044043 ] # b* - [ 0.091296034044043, 0.091296034044043, 0.000000000000000 ] # c*unit_cell: lattice: - [ 10.953378320000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.953378320000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.953378320000001 ] # c points: - symbol: O # 1 coordinates: [ 0.335495640000000, 0.862754350000000, 0.137245650000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.137245650000000, 0.137245650000000, 0.664504360000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.137245650000000, 0.335495640000000, 0.862754350000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.362754350000000, 0.164504360000000, 0.362754350000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.862754350000000, 0.137245650000000, 0.335495640000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.164504360000000, 0.362754350000000, 0.362754350000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.664504360000000, 0.137245650000000, 0.137245650000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.137245650000000, 0.862754350000000, 0.335495640000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.362754350000000, 0.362754350000000, 0.164504360000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.862754350000000, 0.335495640000000, 0.137245650000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.137245650000000, 0.664504360000000, 0.137245650000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.335495640000000, 0.137245650000000, 0.862754350000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.611384690000000, 0.100306100000000, 0.899693900000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.399693900000000, 0.399693900000000, 0.888615310000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.899693900000000, 0.611384690000000, 0.100306100000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.100306100000000, 0.388615310000000, 0.100306100000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.611384690000000, 0.899693900000000, 0.100306100000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.399693900000000, 0.888615310000000, 0.399693900000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.100306100000000, 0.611384690000000, 0.899693900000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.100306100000000, 0.100306100000000, 0.388615310000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.899693900000000, 0.100306100000000, 0.611384690000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.888615310000000, 0.399693900000000, 0.399693900000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.388615310000000, 0.100306100000000, 0.100306100000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.100306100000000, 0.899693900000000, 0.611384690000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.835495640000000, 0.362754350000000, 0.637245650000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 26 coordinates: [ 0.637245650000000, 0.637245650000000, 0.164504360000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 27 coordinates: [ 0.637245650000000, 0.835495640000000, 0.362754350000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 28 coordinates: [ 0.862754350000000, 0.664504360000000, 0.862754350000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 29 coordinates: [ 0.362754350000000, 0.637245650000000, 0.835495640000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 30 coordinates: [ 0.664504360000000, 0.862754350000000, 0.862754350000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 31 coordinates: [ 0.164504360000000, 0.637245650000000, 0.637245650000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 32 coordinates: [ 0.637245650000000, 0.362754350000000, 0.835495640000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 33 coordinates: [ 0.862754350000000, 0.862754350000000, 0.664504360000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 34 coordinates: [ 0.362754350000000, 0.835495640000000, 0.637245650000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 35 coordinates: [ 0.637245650000000, 0.164504360000000, 0.637245650000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 36 coordinates: [ 0.835495640000000, 0.637245650000000, 0.362754350000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 37 coordinates: [ 0.111384690000000, 0.600306100000000, 0.399693900000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 38 coordinates: [ 0.899693900000000, 0.899693900000000, 0.388615310000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 39 coordinates: [ 0.399693900000000, 0.111384690000000, 0.600306100000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 40 coordinates: [ 0.600306100000000, 0.888615310000000, 0.600306100000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 41 coordinates: [ 0.111384690000000, 0.399693900000000, 0.600306100000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 42 coordinates: [ 0.899693900000000, 0.388615310000000, 0.899693900000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 43 coordinates: [ 0.600306100000000, 0.111384690000000, 0.399693900000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 44 coordinates: [ 0.600306100000000, 0.600306100000000, 0.888615310000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 45 coordinates: [ 0.399693900000000, 0.600306100000000, 0.111384690000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 46 coordinates: [ 0.388615310000000, 0.899693900000000, 0.899693900000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 47 coordinates: [ 0.888615310000000, 0.600306100000000, 0.600306100000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 48 coordinates: [ 0.600306100000000, 0.399693900000000, 0.111384690000000 ] mass: 15.999400 reduced_to: 24 - symbol: Sb # 49 coordinates: [ 0.244691890000000, 0.244691890000000, 0.244691890000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 50 coordinates: [ 0.744691890000000, 0.255308110000000, 0.255308110000000 ] mass: 121.760000 reduced_to: 50 - symbol: Sb # 51 coordinates: [ 0.255308110000000, 0.744691890000000, 0.255308110000000 ] mass: 121.760000 reduced_to: 51 - symbol: Sb # 52 coordinates: [ 0.255308110000000, 0.255308110000000, 0.744691890000000 ] mass: 121.760000 reduced_to: 52 - symbol: Sb # 53 coordinates: [ 0.000000000000000, 0.277298430000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 53 - symbol: Sb # 54 coordinates: [ 0.000000000000000, 0.722701570000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 54 - symbol: Sb # 55 coordinates: [ 0.722701570000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 56 coordinates: [ 0.277298430000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 56 - symbol: Sb # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.722701570000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 58 coordinates: [ 0.000000000000000, 0.000000000000000, 0.277298430000000 ] mass: 121.760000 reduced_to: 58 - symbol: Sb # 59 coordinates: [ 0.744691890000000, 0.744691890000000, 0.744691890000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 60 coordinates: [ 0.244691890000000, 0.755308110000000, 0.755308110000000 ] mass: 121.760000 reduced_to: 50 - symbol: Sb # 61 coordinates: [ 0.755308110000000, 0.244691890000000, 0.755308110000000 ] mass: 121.760000 reduced_to: 51 - symbol: Sb # 62 coordinates: [ 0.755308110000000, 0.755308110000000, 0.244691890000000 ] mass: 121.760000 reduced_to: 52 - symbol: Sb # 63 coordinates: [ 0.500000000000000, 0.777298430000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 53 - symbol: Sb # 64 coordinates: [ 0.500000000000000, 0.222701570000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 54 - symbol: Sb # 65 coordinates: [ 0.222701570000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 66 coordinates: [ 0.777298430000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 56 - symbol: Sb # 67 coordinates: [ 0.500000000000000, 0.500000000000000, 0.222701570000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.777298430000000 ] mass: 121.760000 reduced_to: 58 - symbol: Nd # 69 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 69 - symbol: Nd # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 70 - symbol: Nd # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 71 - symbol: Nd # 72 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 72 - symbol: Nd # 73 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 74 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 74 - symbol: Nd # 75 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 69 - symbol: Nd # 76 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 70 - symbol: Nd # 77 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 71 - symbol: Nd # 78 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 72 - symbol: Nd # 79 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 80 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 74supercell: lattice: - [ 10.953378320000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.953378320000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.953378320000001 ] # c points: - symbol: O # 1 coordinates: [ 0.335495640000000, 0.862754350000000, 0.137245650000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.137245650000000, 0.137245650000000, 0.664504360000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.137245650000000, 0.335495640000000, 0.862754350000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.362754350000000, 0.164504360000000, 0.362754350000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.862754350000000, 0.137245650000000, 0.335495640000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.164504360000000, 0.362754350000000, 0.362754350000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.664504360000000, 0.137245650000000, 0.137245650000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.137245650000000, 0.862754350000000, 0.335495640000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.362754350000000, 0.362754350000000, 0.164504360000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.862754350000000, 0.335495640000000, 0.137245650000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.137245650000000, 0.664504360000000, 0.137245650000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.335495640000000, 0.137245650000000, 0.862754350000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.611384690000000, 0.100306100000000, 0.899693900000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.399693900000000, 0.399693900000000, 0.888615310000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.899693900000000, 0.611384690000000, 0.100306100000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.100306100000000, 0.388615310000000, 0.100306100000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.611384690000000, 0.899693900000000, 0.100306100000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.399693900000000, 0.888615310000000, 0.399693900000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.100306100000000, 0.611384690000000, 0.899693900000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.100306100000000, 0.100306100000000, 0.388615310000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.899693900000000, 0.100306100000000, 0.611384690000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.888615310000000, 0.399693900000000, 0.399693900000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.388615310000000, 0.100306100000000, 0.100306100000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.100306100000000, 0.899693900000000, 0.611384690000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.835495640000000, 0.362754350000000, 0.637245650000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 26 coordinates: [ 0.637245650000000, 0.637245650000000, 0.164504360000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 27 coordinates: [ 0.637245650000000, 0.835495640000000, 0.362754350000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 28 coordinates: [ 0.862754350000000, 0.664504360000000, 0.862754350000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 29 coordinates: [ 0.362754350000000, 0.637245650000000, 0.835495640000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 30 coordinates: [ 0.664504360000000, 0.862754350000000, 0.862754350000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 31 coordinates: [ 0.164504360000000, 0.637245650000000, 0.637245650000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 32 coordinates: [ 0.637245650000000, 0.362754350000000, 0.835495640000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 33 coordinates: [ 0.862754350000000, 0.862754350000000, 0.664504360000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 34 coordinates: [ 0.362754350000000, 0.835495640000000, 0.637245650000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 35 coordinates: [ 0.637245650000000, 0.164504360000000, 0.637245650000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 36 coordinates: [ 0.835495640000000, 0.637245650000000, 0.362754350000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 37 coordinates: [ 0.111384690000000, 0.600306100000000, 0.399693900000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 38 coordinates: [ 0.899693900000000, 0.899693900000000, 0.388615310000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 39 coordinates: [ 0.399693900000000, 0.111384690000000, 0.600306100000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 40 coordinates: [ 0.600306100000000, 0.888615310000000, 0.600306100000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 41 coordinates: [ 0.111384690000000, 0.399693900000000, 0.600306100000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 42 coordinates: [ 0.899693900000000, 0.388615310000000, 0.899693900000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 43 coordinates: [ 0.600306100000000, 0.111384690000000, 0.399693900000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 44 coordinates: [ 0.600306100000000, 0.600306100000000, 0.888615310000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 45 coordinates: [ 0.399693900000000, 0.600306100000000, 0.111384690000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 46 coordinates: [ 0.388615310000000, 0.899693900000000, 0.899693900000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 47 coordinates: [ 0.888615310000000, 0.600306100000000, 0.600306100000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 48 coordinates: [ 0.600306100000000, 0.399693900000000, 0.111384690000000 ] mass: 15.999400 reduced_to: 24 - symbol: Sb # 49 coordinates: [ 0.244691890000000, 0.244691890000000, 0.244691890000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 50 coordinates: [ 0.744691890000000, 0.255308110000000, 0.255308110000000 ] mass: 121.760000 reduced_to: 50 - symbol: Sb # 51 coordinates: [ 0.255308110000000, 0.744691890000000, 0.255308110000000 ] mass: 121.760000 reduced_to: 51 - symbol: Sb # 52 coordinates: [ 0.255308110000000, 0.255308110000000, 0.744691890000000 ] mass: 121.760000 reduced_to: 52 - symbol: Sb # 53 coordinates: [ 0.000000000000000, 0.277298430000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 53 - symbol: Sb # 54 coordinates: [ 0.000000000000000, 0.722701570000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 54 - symbol: Sb # 55 coordinates: [ 0.722701570000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 56 coordinates: [ 0.277298430000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 56 - symbol: Sb # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.722701570000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 58 coordinates: [ 0.000000000000000, 0.000000000000000, 0.277298430000000 ] mass: 121.760000 reduced_to: 58 - symbol: Sb # 59 coordinates: [ 0.744691890000000, 0.744691890000000, 0.744691890000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 60 coordinates: [ 0.244691890000000, 0.755308110000000, 0.755308110000000 ] mass: 121.760000 reduced_to: 50 - symbol: Sb # 61 coordinates: [ 0.755308110000000, 0.244691890000000, 0.755308110000000 ] mass: 121.760000 reduced_to: 51 - symbol: Sb # 62 coordinates: [ 0.755308110000000, 0.755308110000000, 0.244691890000000 ] mass: 121.760000 reduced_to: 52 - symbol: Sb # 63 coordinates: [ 0.500000000000000, 0.777298430000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 53 - symbol: Sb # 64 coordinates: [ 0.500000000000000, 0.222701570000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 54 - symbol: Sb # 65 coordinates: [ 0.222701570000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 66 coordinates: [ 0.777298430000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 56 - symbol: Sb # 67 coordinates: [ 0.500000000000000, 0.500000000000000, 0.222701570000000 ] mass: 121.760000 reduced_to: 57 - symbol: Sb # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.777298430000000 ] mass: 121.760000 reduced_to: 58 - symbol: Nd # 69 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 69 - symbol: Nd # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 70 - symbol: Nd # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 71 - symbol: Nd # 72 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 72 - symbol: Nd # 73 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 74 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 74 - symbol: Nd # 75 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 69 - symbol: Nd # 76 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 70 - symbol: Nd # 77 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 71 - symbol: Nd # 78 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 72 - symbol: Nd # 79 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 80 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 74displacements:- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0247162600000000, -0.1009956600000000, 0.0557795500000000 ] - [ -0.0009861100000000, -0.0002158900000000, -0.0008814700000000 ] - [ -0.0009515500000000, 0.0014322700000000, 0.0006206200000000 ] - [ -0.0005928600000000, 0.0013905700000000, 0.0012836100000000 ] - [ 0.0006241300000000, -0.0002166700000000, -0.0002121400000000 ] - [ -0.0004658200000000, 0.0030164800000000, 0.0018430600000000 ] - [ 0.0018880000000000, 0.0009563200000000, -0.0000009600000000 ] - [ 0.0030767400000000, -0.0096139700000000, 0.0015248700000000 ] - [ 0.0010145700000000, 0.0042034400000000, 0.0004273400000000 ] - [ 0.0001542600000000, 0.0010902200000000, 0.0004043100000000 ] - [ 0.0074694300000000, 0.0041270300000000, 0.0030748200000000 ] - [ 0.0053053500000000, 0.0084176000000000, -0.0084443300000000 ] - [ 0.0017809300000000, -0.0005700500000000, -0.0001891000000000 ] - [ -0.0005643600000000, 0.0024392500000000, 0.0000903100000000 ] - [ 0.0016976300000000, -0.0000647200000000, 0.0006147400000000 ] - [ 0.0001819800000000, 0.0023612900000000, 0.0005184500000000 ] - [ 0.0022155900000000, -0.0029944100000000, -0.0014902600000000 ] - [ -0.0010918900000000, -0.0053229300000000, 0.0012987800000000 ] - [ 0.0003063200000000, 0.0002501800000000, 0.0018949600000000 ] - [ -0.0004628100000000, -0.0012589300000000, -0.0001540300000000 ] - [ -0.0002311600000000, 0.0002252900000000, -0.0007269100000000 ] - [ 0.0008943900000000, 0.0009146800000000, -0.0006360200000000 ] - [ 0.0060251200000000, 0.0237825700000000, -0.0057312000000000 ] - [ -0.0000800000000000, -0.0009634700000000, -0.0010156400000000 ] - [ 0.0002768000000000, 0.0008716100000000, -0.0007099300000000 ] - [ -0.0012753300000000, -0.0003673400000000, -0.0001694100000000 ] - [ 0.0005896500000000, -0.0015982800000000, 0.0001469100000000 ] - [ 0.0009505200000000, 0.0003854900000000, 0.0009845800000000 ] - [ 0.0001482300000000, -0.0003722800000000, 0.0011441200000000 ] - [ -0.0000298000000000, -0.0016120200000000, 0.0000011700000000 ] - [ -0.0001839400000000, -0.0013016200000000, -0.0018386400000000 ] - [ 0.0003473400000000, 0.0012963900000000, -0.0006422900000000 ] - [ -0.0004042100000000, -0.0010394000000000, -0.0004103500000000 ] - [ -0.0001008800000000, -0.0009845000000000, -0.0010244600000000 ] - [ 0.0006688800000000, 0.0003539800000000, 0.0003454100000000 ] - [ 0.0006828300000000, -0.0003579200000000, -0.0000330400000000 ] - [ 0.0061064200000000, 0.0055022600000000, -0.0056904900000000 ] - [ 0.0008530500000000, -0.0007424400000000, 0.0001871100000000 ] - [ -0.0001910200000000, -0.0002165100000000, -0.0008702700000000 ] - [ 0.0000071600000000, -0.0015092700000000, -0.0008658700000000 ] - [ 0.0003672900000000, 0.0017618200000000, -0.0014010800000000 ] - [ -0.0003781700000000, 0.0011837400000000, -0.0001464700000000 ] - [ 0.0015265200000000, 0.0027955900000000, 0.0038901700000000 ] - [ -0.0005478200000000, 0.0022639300000000, 0.0018350400000000 ] - [ -0.0040264500000000, 0.0108072000000000, -0.0006977200000000 ] - [ 0.0039733700000000, -0.0060507000000000, -0.0068209800000000 ] - [ 0.0005762500000000, 0.0002292000000000, -0.0004774600000000 ] - [ -0.0006699400000000, 0.0028270800000000, 0.0019547400000000 ] - [ 0.0029095800000000, -0.0050754300000000, -0.0026407800000000 ] - [ -0.0011676600000000, -0.0015950300000000, -0.0004637200000000 ] - [ 0.0102563200000000, 0.0567885800000000, -0.0375432000000000 ] - [ 0.0039108400000000, -0.0039630800000000, 0.0031758900000000 ] - [ 0.0005886400000000, -0.0017145800000000, -0.0008639000000000 ] - [ -0.0040145100000000, 0.0011971500000000, -0.0041875000000000 ] - [ -0.0010392900000000, 0.0011049400000000, 0.0005837500000000 ] - [ -0.0113202500000000, 0.0083520100000000, 0.0048641500000000 ] - [ 0.0007524800000000, 0.0011567500000000, 0.0014332200000000 ] - [ -0.0013077500000000, 0.0025244300000000, -0.0008686200000000 ] - [ -0.0004124400000000, 0.0011639600000000, -0.0004481600000000 ] - [ 0.0012937600000000, 0.0030504700000000, 0.0010010100000000 ] - [ -0.0008567100000000, -0.0009528900000000, 0.0002125900000000 ] - [ -0.0004259600000000, 0.0017565900000000, 0.0004391200000000 ] - [ 0.0010277600000000, 0.0017987900000000, 0.0013670200000000 ] - [ 0.0000213300000000, -0.0009666300000000, -0.0008033900000000 ] - [ 0.0006690000000000, -0.0043432800000000, 0.0036561300000000 ] - [ -0.0004703700000000, -0.0005971100000000, 0.0005318000000000 ] - [ 0.0032119600000000, -0.0048197800000000, 0.0013071000000000 ] - [ -0.0004443000000000, -0.0015779200000000, -0.0002143000000000 ] - [ -0.0005681900000000, -0.0051429200000000, -0.0036271100000000 ] - [ -0.0050466800000000, 0.0053068300000000, -0.0075664900000000 ] - [ -0.0030064500000000, -0.0039153100000000, -0.0004817600000000 ] - [ 0.0000124200000000, -0.0012146700000000, 0.0005435200000000 ] - [ -0.0044899000000000, -0.0067212000000000, 0.0011993700000000 ] - [ 0.0012299300000000, 0.0020009100000000, 0.0003602500000000 ] - [ -0.0009169300000000, 0.0011183100000000, -0.0000077100000000 ] - [ -0.0002278400000000, -0.0011145700000000, 0.0003752300000000 ] - [ -0.0028917400000000, 0.0009663400000000, 0.0032814100000000 ] - [ 0.0028541700000000, 0.0076933800000000, -0.0049120300000000 ] - [ -0.0021931300000000, 0.0024814300000000, 0.0023525700000000 ] - [ 0.0003035800000000, -0.0012629600000000, -0.0006395900000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0258277500000000, 0.1015658600000000, -0.0567837900000000 ] - [ 0.0009897800000000, 0.0002170700000000, 0.0009296700000000 ] - [ 0.0009561300000000, -0.0014849000000000, -0.0006273900000000 ] - [ 0.0005934400000000, -0.0013397200000000, -0.0012760200000000 ] - [ -0.0006234800000000, 0.0002163500000000, 0.0001586500000000 ] - [ 0.0005154500000000, -0.0030116300000000, -0.0018374400000000 ] - [ -0.0018332400000000, -0.0009591600000000, 0.0000033800000000 ] - [ -0.0030388300000000, 0.0096582200000000, -0.0016351600000000 ] - [ -0.0010252200000000, -0.0042074100000000, -0.0003674600000000 ] - [ -0.0001567600000000, -0.0011429800000000, -0.0003998400000000 ] - [ -0.0075139400000000, -0.0041160500000000, -0.0030406100000000 ] - [ -0.0053576600000000, -0.0084158900000000, 0.0084447700000000 ] - [ -0.0018484700000000, 0.0005270700000000, 0.0002178600000000 ] - [ 0.0005981000000000, -0.0024012400000000, -0.0000289000000000 ] - [ -0.0016725000000000, -0.0000086100000000, -0.0006490300000000 ] - [ -0.0002221100000000, -0.0022886900000000, -0.0005551300000000 ] - [ -0.0023216200000000, 0.0030054100000000, 0.0014660900000000 ] - [ 0.0011012600000000, 0.0054046700000000, -0.0013524000000000 ] - [ -0.0003450800000000, -0.0003190200000000, -0.0018639000000000 ] - [ 0.0004271300000000, 0.0012170700000000, 0.0002334500000000 ] - [ 0.0002650800000000, -0.0002611100000000, 0.0006509500000000 ] - [ -0.0008222400000000, -0.0008785500000000, 0.0006717000000000 ] - [ -0.0058143300000000, -0.0233392400000000, 0.0055752100000000 ] - [ 0.0000469500000000, 0.0009977400000000, 0.0009362200000000 ] - [ -0.0003280500000000, -0.0008735000000000, 0.0007118300000000 ] - [ 0.0012843700000000, 0.0003841800000000, 0.0002196900000000 ] - [ -0.0005961800000000, 0.0015464600000000, -0.0001484000000000 ] - [ -0.0009567200000000, -0.0003326700000000, -0.0009914200000000 ] - [ -0.0001469300000000, 0.0003794400000000, -0.0011986700000000 ] - [ 0.0000801500000000, 0.0016107300000000, -0.0000036900000000 ] - [ 0.0002351000000000, 0.0013073100000000, 0.0018417600000000 ] - [ -0.0003397700000000, -0.0012917600000000, 0.0005819000000000 ] - [ 0.0004000800000000, 0.0010344400000000, 0.0004598500000000 ] - [ 0.0001063900000000, 0.0009385400000000, 0.0010153000000000 ] - [ -0.0006663600000000, -0.0003068400000000, -0.0003421000000000 ] - [ -0.0007339800000000, 0.0003647700000000, 0.0000306600000000 ] - [ -0.0061939400000000, -0.0055382600000000, 0.0057269200000000 ] - [ -0.0008127100000000, 0.0007715100000000, -0.0001121500000000 ] - [ 0.0002230500000000, 0.0001348600000000, 0.0008384600000000 ] - [ -0.0000482400000000, 0.0015860500000000, 0.0008276600000000 ] - [ -0.0004449600000000, -0.0017284000000000, 0.0013693700000000 ] - [ 0.0004125800000000, -0.0011086200000000, 0.0001804800000000 ] - [ -0.0015648800000000, -0.0028626700000000, -0.0038464800000000 ] - [ 0.0004989500000000, -0.0022675100000000, -0.0017372200000000 ] - [ 0.0041249200000000, -0.0110347900000000, 0.0006262900000000 ] - [ -0.0038984100000000, 0.0060040300000000, 0.0068917400000000 ] - [ -0.0004992000000000, -0.0002579800000000, 0.0004403400000000 ] - [ 0.0006545800000000, -0.0028009000000000, -0.0020311500000000 ] - [ -0.0028879300000000, 0.0050620000000000, 0.0026154400000000 ] - [ 0.0011650600000000, 0.0016020100000000, 0.0004570800000000 ] - [ -0.0115688000000000, -0.0583933100000000, 0.0395005600000000 ] - [ -0.0039174700000000, 0.0039698300000000, -0.0031767700000000 ] - [ -0.0005835000000000, 0.0015504800000000, 0.0008667600000000 ] - [ 0.0040143800000000, -0.0010404500000000, 0.0041930000000000 ] - [ 0.0012034000000000, -0.0010908800000000, -0.0005895800000000 ] - [ 0.0108279800000000, -0.0076292900000000, -0.0056327900000000 ] - [ -0.0007502400000000, -0.0011530100000000, -0.0012623500000000 ] - [ 0.0012925800000000, -0.0024978500000000, 0.0006975900000000 ] - [ 0.0004207500000000, -0.0011625500000000, 0.0004490300000000 ] - [ -0.0012971600000000, -0.0030566500000000, -0.0010004500000000 ] - [ 0.0008550100000000, 0.0009570300000000, -0.0002114400000000 ] - [ 0.0004317600000000, -0.0017665500000000, -0.0004435700000000 ] - [ -0.0010152700000000, -0.0019955500000000, -0.0013501700000000 ] - [ -0.0000242300000000, 0.0011374800000000, 0.0007994200000000 ] - [ -0.0004901300000000, 0.0043431000000000, -0.0036655700000000 ] - [ 0.0003065500000000, 0.0005944900000000, -0.0005340400000000 ] - [ -0.0032367000000000, 0.0048213400000000, -0.0011634500000000 ] - [ 0.0004344700000000, 0.0015659000000000, 0.0000514000000000 ] - [ 0.0005843500000000, 0.0051494900000000, 0.0036447900000000 ] - [ 0.0052590000000000, -0.0051060500000000, 0.0076799000000000 ] - [ 0.0030105900000000, 0.0039141200000000, 0.0004714300000000 ] - [ -0.0000098100000000, 0.0012178600000000, -0.0005445300000000 ] - [ 0.0044794700000000, 0.0067160300000000, -0.0011704100000000 ] - [ -0.0012368800000000, -0.0019776200000000, -0.0003526200000000 ] - [ 0.0009194900000000, -0.0011117300000000, 0.0000074600000000 ] - [ 0.0002302700000000, 0.0011136600000000, -0.0003729500000000 ] - [ 0.0028987600000000, -0.0009619000000000, -0.0032826900000000 ] - [ -0.0027142400000000, -0.0078287000000000, 0.0047934900000000 ] - [ 0.0021870100000000, -0.0024935800000000, -0.0023422500000000 ] - [ -0.0003039800000000, 0.0012571400000000, 0.0006464600000000 ]- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0643537100000000, -0.0249828100000000, 0.0249828100000000 ] - [ 0.0003649100000000, 0.0001898000000000, 0.0003903500000000 ] - [ 0.0003649100000000, -0.0003903500000000, -0.0001898000000000 ] - [ -0.0015797800000000, 0.0008388500000000, 0.0001904200000000 ] - [ 0.0014555700000000, -0.0009009100000000, -0.0003867700000000 ] - [ -0.0003458900000000, 0.0004907000000000, 0.0002077800000000 ] - [ 0.0011566900000000, 0.0018708300000000, -0.0000522800000000 ] - [ 0.0041093800000000, 0.0015647100000000, -0.0078669500000000 ] - [ -0.0009651300000000, -0.0004018800000000, 0.0002063300000000 ] - [ 0.0011164800000000, 0.0000786000000000, -0.0004333200000000 ] - [ 0.0041093800000000, 0.0078669500000000, -0.0015647100000000 ] - [ -0.0055013900000000, -0.0053380100000000, 0.0053380100000000 ] - [ -0.0007614600000000, 0.0007838500000000, -0.0007838500000000 ] - [ -0.0009825200000000, -0.0006571600000000, 0.0001899000000000 ] - [ 0.0019868200000000, 0.0004129100000000, -0.0000353500000000 ] - [ -0.0000349700000000, 0.0007347000000000, 0.0001120300000000 ] - [ 0.0105233800000000, 0.0029834600000000, -0.0029834600000000 ] - [ -0.0021468300000000, -0.0015911700000000, 0.0045517500000000 ] - [ -0.0001060700000000, 0.0002820900000000, 0.0009138400000000 ] - [ -0.0001060700000000, -0.0009138400000000, -0.0002820900000000 ] - [ 0.0008121900000000, -0.0001794100000000, 0.0004312500000000 ] - [ 0.0009656600000000, 0.0001214500000000, -0.0004276800000000 ] - [ -0.0042641300000000, 0.0089242600000000, -0.0038120700000000 ] - [ -0.0000349700000000, -0.0001120300000000, -0.0007347000000000 ] - [ 0.0004448700000000, 0.0002987300000000, -0.0002987300000000 ] - [ 0.0013691800000000, -0.0011778200000000, 0.0008386400000000 ] - [ 0.0013691800000000, -0.0008386400000000, 0.0011778200000000 ] - [ 0.0014555700000000, 0.0003867700000000, 0.0009009100000000 ] - [ -0.0015797800000000, -0.0001904200000000, -0.0008388500000000 ] - [ 0.0011566900000000, 0.0000522800000000, -0.0018708300000000 ] - [ -0.0003458900000000, -0.0002077800000000, -0.0004907000000000 ] - [ 0.0003335200000000, -0.0006181800000000, -0.0002872200000000 ] - [ 0.0011164800000000, 0.0004333200000000, -0.0000786000000000 ] - [ -0.0009651300000000, -0.0002063300000000, 0.0004018800000000 ] - [ 0.0003335200000000, 0.0002872200000000, 0.0006181800000000 ] - [ 0.0009296000000000, -0.0007105200000000, 0.0007105200000000 ] - [ 0.0003990300000000, 0.0010964300000000, -0.0010964300000000 ] - [ 0.0019868200000000, 0.0000353500000000, -0.0004129100000000 ] - [ -0.0009825200000000, -0.0001899000000000, 0.0006571600000000 ] - [ 0.0000621500000000, 0.0000100100000000, 0.0002983500000000 ] - [ 0.0003259300000000, -0.0000713400000000, 0.0000713400000000 ] - [ 0.0008121900000000, -0.0004312500000000, 0.0001794100000000 ] - [ 0.0020692300000000, 0.0036893400000000, 0.0053731000000000 ] - [ 0.0020692300000000, -0.0053731000000000, -0.0036893400000000 ] - [ -0.0021468300000000, -0.0045517500000000, 0.0015911700000000 ] - [ -0.0042641300000000, 0.0038120700000000, -0.0089242600000000 ] - [ 0.0009656600000000, 0.0004276800000000, -0.0001214500000000 ] - [ 0.0000621500000000, -0.0002983500000000, -0.0000100100000000 ] - [ 0.0020232400000000, -0.0004910400000000, -0.0003885400000000 ] - [ -0.0020198300000000, -0.0010087100000000, -0.0007036600000000 ] - [ 0.0312548400000000, 0.0174601200000000, -0.0174601200000000 ] - [ -0.0014321700000000, 0.0015988400000000, -0.0015988400000000 ] - [ -0.0010445300000000, 0.0005885500000000, 0.0003179000000000 ] - [ -0.0038597100000000, -0.0006130400000000, -0.0032684200000000 ] - [ -0.0014709500000000, -0.0025160900000000, 0.0025160900000000 ] - [ 0.0279085000000000, -0.0074102100000000, 0.0074102100000000 ] - [ -0.0010445300000000, -0.0003179000000000, -0.0005885500000000 ] - [ -0.0038597100000000, 0.0032684200000000, 0.0006130400000000 ] - [ -0.0020198300000000, 0.0007036600000000, 0.0010087100000000 ] - [ 0.0020232400000000, 0.0003885400000000, 0.0004910400000000 ] - [ -0.0010253300000000, -0.0004462000000000, 0.0004462000000000 ] - [ -0.0032954100000000, 0.0012166500000000, -0.0012166500000000 ] - [ 0.0000845000000000, 0.0009893900000000, -0.0015413000000000 ] - [ 0.0015867100000000, -0.0006295600000000, -0.0013906700000000 ] - [ 0.0008231000000000, -0.0005529000000000, 0.0005529000000000 ] - [ -0.0006099400000000, 0.0001546400000000, -0.0001546400000000 ] - [ 0.0000845000000000, 0.0015413000000000, -0.0009893900000000 ] - [ 0.0015867100000000, 0.0013906700000000, 0.0006295600000000 ] - [ 0.0030336400000000, -0.0008424100000000, -0.0006760500000000 ] - [ 0.0012951700000000, -0.0061247600000000, -0.0080608900000000 ] - [ -0.0019401900000000, -0.0017983400000000, 0.0013214100000000 ] - [ -0.0005466500000000, 0.0001924900000000, -0.0000289500000000 ] - [ 0.0011024200000000, -0.0005327900000000, 0.0018131000000000 ] - [ 0.0030336400000000, 0.0006760500000000, 0.0008424100000000 ] - [ -0.0021706700000000, 0.0003211400000000, -0.0004987600000000 ] - [ -0.0005466500000000, 0.0000289500000000, -0.0001924900000000 ] - [ 0.0011024200000000, -0.0018131000000000, 0.0005327900000000 ] - [ 0.0012951700000000, 0.0080608900000000, 0.0061247600000000 ] - [ -0.0019401900000000, -0.0013214100000000, 0.0017983400000000 ] - [ -0.0021706700000000, 0.0004987600000000, -0.0003211400000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0638113600000000, 0.0255471100000000, -0.0255471100000000 ] - [ -0.0003545300000000, -0.0001818000000000, -0.0003324400000000 ] - [ -0.0003545300000000, 0.0003324400000000, 0.0001818000000000 ] - [ 0.0015664700000000, -0.0007787600000000, -0.0001976000000000 ] - [ -0.0014601400000000, 0.0009094500000000, 0.0003352800000000 ] - [ 0.0004037900000000, -0.0004899200000000, -0.0002098800000000 ] - [ -0.0010989600000000, -0.0018520200000000, 0.0000559300000000 ] - [ -0.0041352200000000, -0.0015931200000000, 0.0079299800000000 ] - [ 0.0009608000000000, 0.0003954900000000, -0.0001504500000000 ] - [ -0.0011143200000000, -0.0001343200000000, 0.0004346900000000 ] - [ -0.0041352200000000, -0.0079299800000000, 0.0015931200000000 ] - [ 0.0054176400000000, 0.0053237800000000, -0.0053237800000000 ] - [ 0.0006681400000000, -0.0008127000000000, 0.0008127000000000 ] - [ 0.0010130600000000, 0.0006815200000000, -0.0001150300000000 ] - [ -0.0019532900000000, -0.0004904900000000, 0.0000043600000000 ] - [ 0.0000032800000000, -0.0006632600000000, -0.0001441500000000 ] - [ -0.0104400700000000, -0.0029104300000000, 0.0029104300000000 ] - [ 0.0021485400000000, 0.0016674500000000, -0.0045191600000000 ] - [ 0.0000786400000000, -0.0003604800000000, -0.0008854800000000 ] - [ 0.0000786400000000, 0.0008854800000000, 0.0003604800000000 ] - [ -0.0007747200000000, 0.0001469500000000, -0.0005011900000000 ] - [ -0.0008845800000000, -0.0000893400000000, 0.0004614100000000 ] - [ 0.0042742400000000, -0.0089758700000000, 0.0037949200000000 ] - [ 0.0000032800000000, 0.0001441500000000, 0.0006632600000000 ] - [ -0.0004989500000000, -0.0003037200000000, 0.0003037200000000 ] - [ -0.0013615600000000, 0.0011643900000000, -0.0007781000000000 ] - [ -0.0013615600000000, 0.0007781000000000, -0.0011643900000000 ] - [ -0.0014601400000000, -0.0003352800000000, -0.0009094500000000 ] - [ 0.0015664700000000, 0.0001976000000000, 0.0007787600000000 ] - [ -0.0010989600000000, -0.0000559300000000, 0.0018520200000000 ] - [ 0.0004037900000000, 0.0002098800000000, 0.0004899200000000 ] - [ -0.0003288200000000, 0.0006079600000000, 0.0002301400000000 ] - [ -0.0011143200000000, -0.0004346900000000, 0.0001343200000000 ] - [ 0.0009608000000000, 0.0001504500000000, -0.0003954900000000 ] - [ -0.0003288200000000, -0.0002301400000000, -0.0006079600000000 ] - [ -0.0009767500000000, 0.0007061400000000, -0.0007061400000000 ] - [ -0.0004279800000000, -0.0011040500000000, 0.0011040500000000 ] - [ -0.0019532900000000, -0.0000043600000000, 0.0004904900000000 ] - [ 0.0010130600000000, 0.0001150300000000, -0.0006815200000000 ] - [ -0.0000998400000000, 0.0000636900000000, -0.0003275600000000 ] - [ -0.0003930600000000, 0.0001133600000000, -0.0001133600000000 ] - [ -0.0007747200000000, 0.0005011900000000, -0.0001469500000000 ] - [ -0.0020821600000000, -0.0037333400000000, -0.0052846000000000 ] - [ -0.0020821600000000, 0.0052846000000000, 0.0037333400000000 ] - [ 0.0021485400000000, 0.0045191600000000, -0.0016674500000000 ] - [ 0.0042742400000000, -0.0037949200000000, 0.0089758700000000 ] - [ -0.0008845800000000, -0.0004614100000000, 0.0000893400000000 ] - [ -0.0000998400000000, 0.0003275600000000, -0.0000636900000000 ] - [ -0.0020205500000000, 0.0004908800000000, 0.0003919800000000 ] - [ 0.0020160600000000, 0.0009989400000000, 0.0007022300000000 ] - [ -0.0314416900000000, -0.0181118300000000, 0.0181118300000000 ] - [ 0.0014227100000000, -0.0015873200000000, 0.0015873200000000 ] - [ 0.0010395000000000, -0.0007523900000000, -0.0003140700000000 ] - [ 0.0038647200000000, 0.0007858900000000, 0.0032813500000000 ] - [ 0.0016412200000000, 0.0024879200000000, -0.0024879200000000 ] - [ -0.0279393900000000, 0.0075931900000000, -0.0075931900000000 ] - [ 0.0010395000000000, 0.0003140700000000, 0.0007523900000000 ] - [ 0.0038647200000000, -0.0032813500000000, -0.0007858900000000 ] - [ 0.0020160600000000, -0.0007022300000000, -0.0009989400000000 ] - [ -0.0020205500000000, -0.0003919800000000, -0.0004908800000000 ] - [ 0.0010256400000000, 0.0004445400000000, -0.0004445400000000 ] - [ 0.0032774100000000, -0.0012036200000000, 0.0012036200000000 ] - [ -0.0000664000000000, -0.0011523800000000, 0.0015340100000000 ] - [ -0.0015760600000000, 0.0007908200000000, 0.0013834000000000 ] - [ -0.0006486100000000, 0.0005389600000000, -0.0005389600000000 ] - [ 0.0004414900000000, -0.0001509300000000, 0.0001509300000000 ] - [ -0.0000664000000000, -0.0015340100000000, 0.0011523800000000 ] - [ -0.0015760600000000, -0.0013834000000000, -0.0007908200000000 ] - [ -0.0030441900000000, 0.0008456100000000, 0.0006778800000000 ] - [ -0.0010416700000000, 0.0062816600000000, 0.0081598800000000 ] - [ 0.0019309500000000, 0.0017994200000000, -0.0013447700000000 ] - [ 0.0005413100000000, -0.0001991100000000, 0.0000258400000000 ] - [ -0.0010819400000000, 0.0005403700000000, -0.0018133100000000 ] - [ -0.0030441900000000, -0.0006778800000000, -0.0008456100000000 ] - [ 0.0021680400000000, -0.0003200600000000, 0.0004887400000000 ] - [ 0.0005413100000000, -0.0000258400000000, 0.0001991100000000 ] - [ -0.0010819400000000, 0.0018133100000000, -0.0005403700000000 ] - [ -0.0010416700000000, -0.0081598800000000, -0.0062816600000000 ] - [ 0.0019309500000000, 0.0013447700000000, -0.0017994200000000 ] - [ 0.0021680400000000, -0.0004887400000000, 0.0003200600000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0007742300000000, -0.0005502600000000, -0.0002013700000000 ] - [ -0.0005376500000000, -0.0009819000000000, -0.0001012800000000 ] - [ -0.0002028100000000, -0.0000474200000000, -0.0000641100000000 ] - [ 0.0002083100000000, -0.0009721900000000, 0.0005818300000000 ] - [ 0.0006276400000000, -0.0007549100000000, -0.0000511000000000 ] - [ -0.0004200600000000, 0.0002413800000000, 0.0006552400000000 ] - [ 0.0038119500000000, -0.0060646700000000, 0.0056065400000000 ] - [ -0.0001638600000000, 0.0002440300000000, -0.0001916400000000 ] - [ -0.0038922900000000, 0.0022785000000000, 0.0053868100000000 ] - [ 0.0003220700000000, -0.0001237000000000, 0.0004521700000000 ] - [ -0.0003952500000000, 0.0008232300000000, -0.0002465800000000 ] - [ -0.0029745100000000, -0.0030168000000000, -0.0014785500000000 ] - [ 0.0581401600000000, -0.1250613800000000, -0.0013184900000000 ] - [ -0.0022262700000000, 0.0043433000000000, -0.0036700600000000 ] - [ 0.0003380900000000, 0.0012559400000000, 0.0000336700000000 ] - [ -0.0003395700000000, 0.0000585100000000, 0.0000504700000000 ] - [ 0.0028075900000000, 0.0053470200000000, -0.0070865500000000 ] - [ 0.0004577800000000, -0.0001900300000000, 0.0003580300000000 ] - [ -0.0007120900000000, 0.0012993800000000, 0.0001194900000000 ] - [ -0.0001207200000000, -0.0009489400000000, -0.0004565300000000 ] - [ 0.0012855500000000, -0.0025164000000000, -0.0017347100000000 ] - [ -0.0000401100000000, 0.0005383700000000, -0.0007525400000000 ] - [ -0.0023514100000000, -0.0053090800000000, 0.0013975000000000 ] - [ 0.0000323100000000, -0.0004615900000000, -0.0001580600000000 ] - [ 0.0010748700000000, 0.0055141900000000, -0.0057041200000000 ] - [ 0.0008528900000000, 0.0028230400000000, -0.0002843200000000 ] - [ -0.0000255700000000, 0.0000545900000000, -0.0006631300000000 ] - [ -0.0016788500000000, 0.0019941700000000, -0.0008342000000000 ] - [ -0.0008627800000000, 0.0024319500000000, 0.0006427000000000 ] - [ -0.0088452500000000, 0.0233456300000000, 0.0067983800000000 ] - [ 0.0001338300000000, 0.0009001500000000, 0.0004605300000000 ] - [ 0.0013416900000000, 0.0110178600000000, -0.0046126500000000 ] - [ -0.0018769900000000, -0.0012348600000000, 0.0009253600000000 ] - [ 0.0015588900000000, 0.0020660100000000, 0.0005316500000000 ] - [ -0.0010863600000000, -0.0021343600000000, -0.0040655800000000 ] - [ 0.0000665700000000, 0.0017479900000000, -0.0013876900000000 ] - [ -0.0003108400000000, 0.0005293400000000, 0.0000784200000000 ] - [ -0.0000511700000000, -0.0004606000000000, -0.0002696600000000 ] - [ 0.0008526200000000, -0.0043269400000000, 0.0026699300000000 ] - [ -0.0008618800000000, 0.0011334500000000, 0.0022313900000000 ] - [ 0.0001086000000000, 0.0005276700000000, 0.0000095700000000 ] - [ 0.0013461200000000, 0.0012040000000000, 0.0012821400000000 ] - [ -0.0004853200000000, -0.0008002500000000, -0.0003710100000000 ] - [ 0.0003650800000000, 0.0042638400000000, 0.0011489800000000 ] - [ 0.0003555800000000, 0.0020482200000000, -0.0008732600000000 ] - [ 0.0053943500000000, 0.0015450600000000, -0.0014054300000000 ] - [ -0.0008694700000000, 0.0022399100000000, 0.0007466900000000 ] - [ 0.0026865400000000, 0.0043461800000000, 0.0037528000000000 ] - [ 0.0017547600000000, 0.0020918000000000, -0.0017114600000000 ] - [ -0.0007386900000000, 0.0003827000000000, -0.0011744300000000 ] - [ -0.0000227500000000, -0.0006428400000000, -0.0001516900000000 ] - [ 0.0009751000000000, 0.0004081400000000, 0.0017729600000000 ] - [ -0.0007382400000000, 0.0008253800000000, -0.0009055400000000 ] - [ 0.0010441900000000, -0.0010859200000000, 0.0008305200000000 ] - [ -0.0473283600000000, 0.0516747800000000, -0.0333036600000000 ] - [ -0.0012100000000000, 0.0037740900000000, 0.0013236000000000 ] - [ 0.0002481500000000, 0.0026800500000000, -0.0006721300000000 ] - [ 0.0001042000000000, 0.0007645400000000, 0.0009932100000000 ] - [ 0.0062969500000000, -0.0046098200000000, -0.0053831700000000 ] - [ -0.0008364500000000, -0.0017614300000000, 0.0004676800000000 ] - [ -0.0054391400000000, -0.0031890200000000, 0.0099355700000000 ] - [ 0.0014661100000000, -0.0029056800000000, 0.0018779400000000 ] - [ -0.0008792600000000, -0.0010049600000000, -0.0010862700000000 ] - [ 0.0021107500000000, 0.0006286000000000, 0.0005439900000000 ] - [ 0.0002870700000000, -0.0009916200000000, -0.0003200200000000 ] - [ -0.0001501700000000, -0.0034869100000000, 0.0019000400000000 ] - [ -0.0005664400000000, -0.0038757500000000, -0.0009392100000000 ] - [ 0.0023047500000000, -0.0060964300000000, 0.0002917800000000 ] - [ 0.0019094900000000, -0.0021347300000000, -0.0000341800000000 ] - [ -0.0020630100000000, 0.0036304900000000, 0.0019215900000000 ] - [ 0.0002327500000000, -0.0010217400000000, -0.0000198300000000 ] - [ -0.0009626300000000, 0.0004377500000000, 0.0010214200000000 ] - [ -0.0154311700000000, 0.0257045700000000, 0.0115895100000000 ] - [ -0.0008854100000000, 0.0007031100000000, -0.0004344700000000 ] - [ 0.0007569000000000, 0.0026980500000000, -0.0000069200000000 ] - [ -0.0006005800000000, -0.0022704900000000, -0.0001702300000000 ] - [ 0.0101565200000000, 0.0196083300000000, 0.0144985400000000 ] - [ -0.0038067100000000, -0.0066697800000000, 0.0007751400000000 ] - [ 0.0005457100000000, -0.0003295300000000, -0.0003118200000000 ] - [ -0.0021465700000000, -0.0041423400000000, -0.0010561400000000 ]- atom: 13 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0008230100000000, 0.0005476400000000, 0.0002051400000000 ] - [ 0.0005355500000000, 0.0009795800000000, 0.0001518400000000 ] - [ 0.0002011500000000, -0.0000066300000000, 0.0000624900000000 ] - [ -0.0002055300000000, 0.0010210900000000, -0.0005805800000000 ] - [ -0.0006357400000000, 0.0007593600000000, -0.0000073700000000 ] - [ 0.0004658200000000, -0.0002448700000000, -0.0006528100000000 ] - [ -0.0037980400000000, 0.0059901900000000, -0.0056988700000000 ] - [ 0.0001634600000000, -0.0002418500000000, 0.0001364300000000 ] - [ 0.0038446500000000, -0.0022526000000000, -0.0052708100000000 ] - [ -0.0003292900000000, 0.0000645200000000, -0.0004381100000000 ] - [ 0.0003955600000000, -0.0007658000000000, 0.0002492100000000 ] - [ 0.0029215800000000, 0.0029836500000000, 0.0014776500000000 ] - [ -0.0589708000000000, 0.1254953700000000, -0.0004737400000000 ] - [ 0.0022544200000000, -0.0042855400000000, 0.0037247300000000 ] - [ -0.0002983600000000, -0.0013240200000000, -0.0000633700000000 ] - [ 0.0002962900000000, 0.0000122300000000, -0.0000852300000000 ] - [ -0.0028204200000000, -0.0053260400000000, 0.0070915100000000 ] - [ -0.0004201600000000, 0.0002663900000000, -0.0003211500000000 ] - [ 0.0006734200000000, -0.0013654500000000, -0.0000825800000000 ] - [ 0.0000807600000000, 0.0009097200000000, 0.0005288000000000 ] - [ -0.0012501100000000, 0.0024812900000000, 0.0016549900000000 ] - [ 0.0001068800000000, -0.0005097500000000, 0.0007830800000000 ] - [ 0.0024366200000000, 0.0052297200000000, -0.0014388400000000 ] - [ -0.0000652100000000, 0.0004966500000000, 0.0000831400000000 ] - [ -0.0011238800000000, -0.0055259500000000, 0.0057133500000000 ] - [ -0.0008410600000000, -0.0028047500000000, 0.0003376500000000 ] - [ 0.0000297000000000, -0.0001038900000000, 0.0006612200000000 ] - [ 0.0016916300000000, -0.0019492900000000, 0.0008316000000000 ] - [ 0.0008464500000000, -0.0024082600000000, -0.0006930300000000 ] - [ 0.0090533000000000, -0.0237757500000000, -0.0069169800000000 ] - [ -0.0000795700000000, -0.0008923600000000, -0.0004577900000000 ] - [ -0.0013091900000000, -0.0108235200000000, 0.0044613800000000 ] - [ 0.0018819400000000, 0.0012420000000000, -0.0008767800000000 ] - [ -0.0015326000000000, -0.0020852900000000, -0.0005153300000000 ] - [ 0.0011067900000000, 0.0021583300000000, 0.0040844500000000 ] - [ -0.0001192600000000, -0.0017424100000000, 0.0013831900000000 ] - [ 0.0002360200000000, -0.0005587400000000, -0.0000480300000000 ] - [ 0.0000839900000000, 0.0004972100000000, 0.0003400800000000 ] - [ -0.0008174100000000, 0.0042720600000000, -0.0027126000000000 ] - [ 0.0008086900000000, -0.0010468500000000, -0.0022499700000000 ] - [ -0.0001849800000000, -0.0004934000000000, -0.0000446500000000 ] - [ -0.0013125000000000, -0.0011446800000000, -0.0012535800000000 ] - [ 0.0004513200000000, 0.0007233800000000, 0.0004036600000000 ] - [ -0.0004097700000000, -0.0042875700000000, -0.0010627300000000 ] - [ -0.0003228400000000, -0.0020735100000000, 0.0008001200000000 ] - [ -0.0053316900000000, -0.0015036300000000, 0.0014313600000000 ] - [ 0.0009495700000000, -0.0022834900000000, -0.0007893700000000 ] - [ -0.0026953800000000, -0.0042821300000000, -0.0037962700000000 ] - [ -0.0017352900000000, -0.0020656700000000, 0.0016957800000000 ] - [ 0.0007658600000000, -0.0003457700000000, 0.0011733600000000 ] - [ 0.0000227600000000, 0.0006349900000000, 0.0001472600000000 ] - [ -0.0009643500000000, -0.0004022000000000, -0.0017653000000000 ] - [ 0.0007452500000000, -0.0009866600000000, 0.0009030100000000 ] - [ -0.0010509500000000, 0.0012396200000000, -0.0008344000000000 ] - [ 0.0493282700000000, -0.0526545800000000, 0.0349940300000000 ] - [ 0.0010279800000000, -0.0037686100000000, -0.0013221200000000 ] - [ -0.0002495000000000, -0.0026809900000000, 0.0008339300000000 ] - [ -0.0001009600000000, -0.0007685100000000, -0.0011507100000000 ] - [ -0.0063175700000000, 0.0045876500000000, 0.0054013300000000 ] - [ 0.0008337800000000, 0.0017485600000000, -0.0004505500000000 ] - [ 0.0053908800000000, 0.0032405400000000, -0.0098980700000000 ] - [ -0.0014669400000000, 0.0028928100000000, -0.0018774900000000 ] - [ 0.0008832300000000, 0.0008322600000000, 0.0010795600000000 ] - [ -0.0021281800000000, -0.0004622700000000, -0.0005444100000000 ] - [ -0.0001216800000000, 0.0009881100000000, 0.0003156400000000 ] - [ -0.0000188000000000, 0.0035009000000000, -0.0018956600000000 ] - [ 0.0005585100000000, 0.0038494200000000, 0.0010895000000000 ] - [ -0.0022691400000000, 0.0060617500000000, -0.0004565000000000 ] - [ -0.0018876900000000, 0.0021200700000000, 0.0000350900000000 ] - [ 0.0020463500000000, -0.0036326300000000, -0.0018998200000000 ] - [ -0.0002269100000000, 0.0010219500000000, 0.0000171100000000 ] - [ 0.0009709300000000, -0.0004367700000000, -0.0010188300000000 ] - [ 0.0145303900000000, -0.0248108600000000, -0.0108695600000000 ] - [ 0.0008824100000000, -0.0006974600000000, 0.0004328300000000 ] - [ -0.0007503700000000, -0.0027011900000000, 0.0000064400000000 ] - [ 0.0005997400000000, 0.0022748500000000, 0.0001727200000000 ] - [ -0.0104981800000000, -0.0197068000000000, -0.0149489200000000 ] - [ 0.0038109700000000, 0.0066450000000000, -0.0007898400000000 ] - [ -0.0005473100000000, 0.0003271300000000, 0.0003164000000000 ] - [ 0.0021177700000000, 0.0041329800000000, 0.0010417000000000 ]- atom: 13 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0007405200000000, 0.0018092500000000, -0.0018092500000000 ] - [ 0.0023214300000000, 0.0009751200000000, 0.0007220000000000 ] - [ 0.0023214300000000, -0.0007220000000000, -0.0009751200000000 ] - [ -0.0001751300000000, 0.0001819700000000, -0.0000582800000000 ] - [ -0.0000339000000000, 0.0001539000000000, 0.0004242900000000 ] - [ 0.0009505300000000, -0.0005387300000000, -0.0008592700000000 ] - [ -0.0042731600000000, 0.0039276800000000, 0.0058871500000000 ] - [ 0.0011475100000000, -0.0006916700000000, 0.0004397500000000 ] - [ 0.0028245800000000, -0.0017884000000000, -0.0036875600000000 ] - [ 0.0002804500000000, 0.0002940100000000, -0.0001906500000000 ] - [ 0.0011475100000000, -0.0004397500000000, 0.0006916700000000 ] - [ 0.0103839500000000, -0.0022531800000000, 0.0022531800000000 ] - [ -0.1176898200000000, 0.0594912700000000, -0.0594912700000000 ] - [ 0.0011063800000000, -0.0037568900000000, 0.0033119800000000 ] - [ 0.0000386000000000, -0.0004489600000000, -0.0001378200000000 ] - [ 0.0012702700000000, 0.0004464500000000, 0.0002870900000000 ] - [ -0.0135792000000000, -0.0027962900000000, 0.0027962900000000 ] - [ -0.0002105400000000, -0.0000212900000000, 0.0008544800000000 ] - [ 0.0013154100000000, -0.0007651600000000, -0.0004765800000000 ] - [ 0.0013154100000000, 0.0004765800000000, 0.0007651600000000 ] - [ 0.0011879800000000, -0.0017131400000000, -0.0017323500000000 ] - [ 0.0009049400000000, -0.0000580400000000, -0.0008957500000000 ] - [ 0.0040861500000000, 0.0023767600000000, -0.0053602400000000 ] - [ 0.0012702700000000, -0.0002870900000000, -0.0004464500000000 ] - [ 0.0003904600000000, 0.0061609400000000, -0.0061609400000000 ] - [ -0.0015481500000000, -0.0019914800000000, -0.0000015800000000 ] - [ -0.0015481500000000, 0.0000015800000000, 0.0019914800000000 ] - [ -0.0000339000000000, -0.0004242900000000, -0.0001539000000000 ] - [ -0.0001751300000000, 0.0000582800000000, -0.0001819700000000 ] - [ -0.0042731600000000, -0.0058871500000000, -0.0039276800000000 ] - [ 0.0009505300000000, 0.0008592700000000, 0.0005387300000000 ] - [ -0.0053575600000000, -0.0006930300000000, 0.0016126700000000 ] - [ 0.0002804500000000, 0.0001906500000000, -0.0002940100000000 ] - [ 0.0028245800000000, 0.0036875600000000, 0.0017884000000000 ] - [ -0.0053575600000000, -0.0016126700000000, 0.0006930300000000 ] - [ 0.0003343800000000, -0.0004071200000000, 0.0004071200000000 ] - [ 0.0008134600000000, -0.0002903500000000, 0.0002903500000000 ] - [ 0.0000386000000000, 0.0001378200000000, 0.0004489600000000 ] - [ 0.0011063800000000, -0.0033119800000000, 0.0037568900000000 ] - [ -0.0042977000000000, 0.0033027800000000, 0.0036724500000000 ] - [ 0.0015035100000000, -0.0001274500000000, 0.0001274500000000 ] - [ 0.0011879800000000, 0.0017323500000000, 0.0017131400000000 ] - [ -0.0007767400000000, 0.0004968200000000, 0.0011270700000000 ] - [ -0.0007767400000000, -0.0011270700000000, -0.0004968200000000 ] - [ -0.0002105400000000, -0.0008544800000000, 0.0000212900000000 ] - [ 0.0040861500000000, 0.0053602400000000, -0.0023767600000000 ] - [ 0.0009049400000000, 0.0008957500000000, 0.0000580400000000 ] - [ -0.0042977000000000, -0.0036724500000000, -0.0033027800000000 ] - [ -0.0023638300000000, -0.0000961100000000, 0.0020447900000000 ] - [ -0.0007248100000000, -0.0022183900000000, -0.0008369500000000 ] - [ -0.0014254600000000, -0.0004492600000000, 0.0004492600000000 ] - [ -0.0043689200000000, 0.0034151000000000, -0.0034151000000000 ] - [ -0.0026692100000000, -0.0008136700000000, -0.0001813000000000 ] - [ -0.0011573600000000, 0.0017076300000000, -0.0001062400000000 ] - [ 0.0859780400000000, -0.0499212300000000, 0.0499212300000000 ] - [ -0.0047299900000000, -0.0033372300000000, 0.0033372300000000 ] - [ -0.0026692100000000, 0.0001813000000000, 0.0008136700000000 ] - [ -0.0011573600000000, 0.0001062400000000, -0.0017076300000000 ] - [ -0.0007248100000000, 0.0008369500000000, 0.0022183900000000 ] - [ -0.0023638300000000, -0.0020447900000000, 0.0000961100000000 ] - [ 0.0103455400000000, -0.0028365400000000, 0.0028365400000000 ] - [ 0.0007077700000000, 0.0014015400000000, -0.0014015400000000 ] - [ 0.0010333900000000, -0.0010446100000000, -0.0026415000000000 ] - [ 0.0021635000000000, 0.0008685000000000, -0.0015133200000000 ] - [ -0.0003437900000000, 0.0002250700000000, -0.0002250700000000 ] - [ 0.0007193900000000, -0.0017359500000000, 0.0017359500000000 ] - [ 0.0010333900000000, 0.0026415000000000, 0.0010446100000000 ] - [ 0.0021635000000000, 0.0015133200000000, -0.0008685000000000 ] - [ -0.0021945200000000, 0.0014373000000000, 0.0003896300000000 ] - [ 0.0041632400000000, -0.0020576900000000, -0.0003121100000000 ] - [ -0.0012461500000000, 0.0001472100000000, 0.0000250800000000 ] - [ -0.0022286100000000, 0.0001180500000000, 0.0004699200000000 ] - [ 0.0180588500000000, -0.0111506600000000, -0.0061719700000000 ] - [ -0.0021945200000000, -0.0003896300000000, -0.0014373000000000 ] - [ 0.0022547300000000, 0.0005786900000000, -0.0005913500000000 ] - [ -0.0022286100000000, -0.0004699200000000, -0.0001180500000000 ] - [ 0.0180588500000000, 0.0061719700000000, 0.0111506600000000 ] - [ 0.0041632400000000, 0.0003121100000000, 0.0020576900000000 ] - [ -0.0012461500000000, -0.0000250800000000, -0.0001472100000000 ] - [ 0.0022547300000000, 0.0005913500000000, -0.0005786900000000 ]- atom: 13 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0006871300000000, -0.0018216800000000, 0.0018216800000000 ] - [ -0.0023270200000000, -0.0009760500000000, -0.0006740900000000 ] - [ -0.0023270200000000, 0.0006740900000000, 0.0009760500000000 ] - [ 0.0001757200000000, -0.0001224000000000, 0.0000593400000000 ] - [ 0.0000212500000000, -0.0001434600000000, -0.0004810500000000 ] - [ -0.0008965100000000, 0.0005360600000000, 0.0008564500000000 ] - [ 0.0042662000000000, -0.0039428100000000, -0.0059492100000000 ] - [ -0.0011422200000000, 0.0006846000000000, -0.0004937900000000 ] - [ -0.0028352100000000, 0.0017811500000000, 0.0037388900000000 ] - [ -0.0002901300000000, -0.0003521700000000, 0.0001991500000000 ] - [ -0.0011422200000000, 0.0004937900000000, -0.0006846000000000 ] - [ -0.0105781900000000, 0.0022860800000000, -0.0022860800000000 ] - [ 0.1165245400000000, -0.0576159400000000, 0.0576159400000000 ] - [ -0.0010769000000000, 0.0037885400000000, -0.0032386100000000 ] - [ -0.0000099400000000, 0.0003704900000000, 0.0001062000000000 ] - [ -0.0013060500000000, -0.0003728700000000, -0.0003194100000000 ] - [ 0.0133780300000000, 0.0028279000000000, -0.0028279000000000 ] - [ 0.0002427700000000, 0.0000984800000000, -0.0008220800000000 ] - [ -0.0013460100000000, 0.0006839100000000, 0.0005062900000000 ] - [ -0.0013460100000000, -0.0005062900000000, -0.0006839100000000 ] - [ -0.0011628300000000, 0.0016789400000000, 0.0016624100000000 ] - [ -0.0008339600000000, 0.0000868400000000, 0.0009215400000000 ] - [ -0.0040317400000000, -0.0024076700000000, 0.0053688100000000 ] - [ -0.0013060500000000, 0.0003194100000000, 0.0003728700000000 ] - [ -0.0004377600000000, -0.0061425500000000, 0.0061425500000000 ] - [ 0.0015486100000000, 0.0019948700000000, 0.0000527000000000 ] - [ 0.0015486100000000, -0.0000527000000000, -0.0019948700000000 ] - [ 0.0000212500000000, 0.0004810500000000, 0.0001434600000000 ] - [ 0.0001757200000000, -0.0000593400000000, 0.0001224000000000 ] - [ 0.0042662000000000, 0.0059492100000000, 0.0039428100000000 ] - [ -0.0008965100000000, -0.0008564500000000, -0.0005360600000000 ] - [ 0.0053734800000000, 0.0006290600000000, -0.0016509900000000 ] - [ -0.0002901300000000, -0.0001991500000000, 0.0003521700000000 ] - [ -0.0028352100000000, -0.0037388900000000, -0.0017811500000000 ] - [ 0.0053734800000000, 0.0016509900000000, -0.0006290600000000 ] - [ -0.0003864600000000, 0.0004055300000000, -0.0004055300000000 ] - [ -0.0008879800000000, 0.0002598800000000, -0.0002598800000000 ] - [ -0.0000099400000000, -0.0001062000000000, -0.0003704900000000 ] - [ -0.0010769000000000, 0.0032386100000000, -0.0037885400000000 ] - [ 0.0043050800000000, -0.0032458400000000, -0.0037186900000000 ] - [ -0.0015846100000000, 0.0001651100000000, -0.0001651100000000 ] - [ -0.0011628300000000, -0.0016624100000000, -0.0016789400000000 ] - [ 0.0007476500000000, -0.0005706700000000, -0.0010852300000000 ] - [ 0.0007476500000000, 0.0010852300000000, 0.0005706700000000 ] - [ 0.0002427700000000, 0.0008220800000000, -0.0000984800000000 ] - [ -0.0040317400000000, -0.0053688100000000, 0.0024076700000000 ] - [ -0.0008339600000000, -0.0009215400000000, -0.0000868400000000 ] - [ 0.0043050800000000, 0.0037186900000000, 0.0032458400000000 ] - [ 0.0023675800000000, 0.0000885300000000, -0.0020524600000000 ] - [ 0.0007460800000000, 0.0022433900000000, 0.0008460200000000 ] - [ 0.0014251500000000, 0.0004512900000000, -0.0004512900000000 ] - [ 0.0043866600000000, -0.0034413300000000, 0.0034413300000000 ] - [ 0.0026796700000000, 0.0006458000000000, 0.0001768600000000 ] - [ 0.0011532100000000, -0.0015259600000000, 0.0001095200000000 ] - [ -0.0839123000000000, 0.0476779700000000, -0.0476779700000000 ] - [ 0.0045783800000000, 0.0033597200000000, -0.0033597200000000 ] - [ 0.0026796700000000, -0.0001768600000000, -0.0006458000000000 ] - [ 0.0011532100000000, -0.0001095200000000, 0.0015259600000000 ] - [ 0.0007460800000000, -0.0008460200000000, -0.0022433900000000 ] - [ 0.0023675800000000, 0.0020524600000000, -0.0000885300000000 ] - [ -0.0102218600000000, 0.0029538800000000, -0.0029538800000000 ] - [ -0.0006968900000000, -0.0013996400000000, 0.0013996400000000 ] - [ -0.0010306700000000, 0.0008832900000000, 0.0026439900000000 ] - [ -0.0021909100000000, -0.0007061000000000, 0.0015060400000000 ] - [ 0.0005101800000000, -0.0002244100000000, 0.0002244100000000 ] - [ -0.0008849800000000, 0.0017384600000000, -0.0017384600000000 ] - [ -0.0010306700000000, -0.0026439900000000, -0.0008832900000000 ] - [ -0.0021909100000000, -0.0015060400000000, 0.0007061000000000 ] - [ 0.0021950600000000, -0.0014395600000000, -0.0003919300000000 ] - [ -0.0041817800000000, 0.0020515200000000, 0.0003104400000000 ] - [ 0.0012486000000000, -0.0001433700000000, -0.0000244500000000 ] - [ 0.0022345800000000, -0.0001170600000000, -0.0004664600000000 ] - [ -0.0183396500000000, 0.0117443400000000, 0.0065308700000000 ] - [ 0.0021950600000000, 0.0003919300000000, 0.0014395600000000 ] - [ -0.0022535500000000, -0.0005913800000000, 0.0005856000000000 ] - [ 0.0022345800000000, 0.0004664600000000, 0.0001170600000000 ] - [ -0.0183396500000000, -0.0065308700000000, -0.0117443400000000 ] - [ -0.0041817800000000, -0.0003104400000000, -0.0020515200000000 ] - [ 0.0012486000000000, 0.0000244500000000, 0.0001433700000000 ] - [ -0.0022535500000000, -0.0005856000000000, 0.0005913800000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0019970600000000, 0.0029048800000000, -0.0012989900000000 ] - [ 0.0017571400000000, -0.0004433400000000, 0.0012352000000000 ] - [ 0.0030442600000000, -0.0004142000000000, -0.0026161100000000 ] - [ 0.0584759700000000, -0.0184276200000000, 0.0395745100000000 ] - [ -0.0050589600000000, 0.0010039100000000, -0.0005227100000000 ] - [ 0.0312423100000000, -0.0105533200000000, -0.0105533200000000 ] - [ -0.0032625900000000, -0.0004244600000000, -0.0004244600000000 ] - [ 0.0030442600000000, -0.0026161100000000, -0.0004142000000000 ] - [ 0.0584759700000000, 0.0395745100000000, -0.0184276200000000 ] - [ -0.0050589600000000, -0.0005227100000000, 0.0010039100000000 ] - [ 0.0017571400000000, 0.0012352000000000, -0.0004433400000000 ] - [ 0.0019970600000000, -0.0012989900000000, 0.0029048800000000 ] - [ -0.0023889500000000, 0.0017192100000000, 0.0008655200000000 ] - [ 0.0004332800000000, -0.0017431900000000, 0.0034561200000000 ] - [ -0.0017260000000000, 0.0020182400000000, -0.0017324100000000 ] - [ -0.0032488000000000, 0.0029158600000000, -0.0099185200000000 ] - [ -0.0023889500000000, 0.0008655200000000, 0.0017192100000000 ] - [ 0.0004332800000000, 0.0034561200000000, -0.0017431900000000 ] - [ 0.0020509800000000, -0.0001188900000000, 0.0004884700000000 ] - [ -0.0032488000000000, -0.0099185200000000, 0.0029158600000000 ] - [ -0.0017260000000000, -0.0017324100000000, 0.0020182400000000 ] - [ -0.0043504200000000, 0.0009925800000000, 0.0009925800000000 ] - [ 0.0103911700000000, 0.0053762700000000, 0.0053762700000000 ] - [ 0.0020509800000000, 0.0004884700000000, -0.0001188900000000 ] - [ -0.0020407700000000, -0.0004187000000000, 0.0011668000000000 ] - [ -0.0039607600000000, -0.0031712300000000, 0.0016165800000000 ] - [ -0.0015977200000000, 0.0009823300000000, -0.0004509200000000 ] - [ -0.0009545000000000, 0.0004718800000000, -0.0002120200000000 ] - [ 0.0011609900000000, -0.0004601100000000, 0.0006801700000000 ] - [ -0.0009968300000000, 0.0008562200000000, 0.0008562200000000 ] - [ -0.0014029700000000, 0.0039210700000000, 0.0039210700000000 ] - [ -0.0015977200000000, -0.0004509200000000, 0.0009823300000000 ] - [ -0.0009545000000000, -0.0002120200000000, 0.0004718800000000 ] - [ 0.0011609900000000, 0.0006801700000000, -0.0004601100000000 ] - [ -0.0039607600000000, 0.0016165800000000, -0.0031712300000000 ] - [ -0.0020407700000000, 0.0011668000000000, -0.0004187000000000 ] - [ -0.0007716100000000, 0.0063107300000000, 0.0007753000000000 ] - [ -0.0028690400000000, -0.0018436100000000, 0.0014223000000000 ] - [ 0.0003895300000000, 0.0021975800000000, -0.0053988800000000 ] - [ -0.0006645000000000, 0.0004796500000000, 0.0001220500000000 ] - [ -0.0007716100000000, 0.0007753000000000, 0.0063107300000000 ] - [ -0.0028690400000000, 0.0014223000000000, -0.0018436100000000 ] - [ -0.0046049000000000, 0.0008142000000000, -0.0011571800000000 ] - [ -0.0006645000000000, 0.0001220500000000, 0.0004796500000000 ] - [ 0.0003895300000000, -0.0053988800000000, 0.0021975800000000 ] - [ 0.0007302200000000, 0.0014955900000000, 0.0014955900000000 ] - [ -0.0013985100000000, -0.0000030700000000, -0.0000030700000000 ] - [ -0.0046049000000000, -0.0011571800000000, 0.0008142000000000 ] - [ -0.1812528600000000, -0.0025390200000000, -0.0025390200000000 ] - [ 0.0076248600000000, 0.0011373500000000, 0.0011373500000000 ] - [ -0.0051095100000000, -0.0011427900000000, 0.0030315600000000 ] - [ -0.0051095100000000, 0.0030315600000000, -0.0011427900000000 ] - [ 0.0082026700000000, 0.0037247700000000, 0.0096200400000000 ] - [ -0.0000591700000000, -0.0006967300000000, 0.0007589400000000 ] - [ 0.0020715700000000, -0.0004023400000000, -0.0004023400000000 ] - [ -0.0069803800000000, -0.0043454900000000, -0.0043454900000000 ] - [ -0.0000591700000000, 0.0007589400000000, -0.0006967300000000 ] - [ 0.0082026700000000, 0.0096200400000000, 0.0037247700000000 ] - [ 0.0018786300000000, -0.0007575700000000, -0.0007575700000000 ] - [ -0.0032660900000000, -0.0020081400000000, -0.0020081400000000 ] - [ 0.0038613100000000, 0.0020034100000000, 0.0001463600000000 ] - [ 0.0038613100000000, 0.0001463600000000, 0.0020034100000000 ] - [ 0.0001971900000000, -0.0009144800000000, 0.0011835700000000 ] - [ 0.0143247500000000, -0.0008084500000000, 0.0147525500000000 ] - [ -0.0024235500000000, -0.0127395500000000, -0.0127395500000000 ] - [ 0.0022725600000000, -0.0007840300000000, -0.0007840300000000 ] - [ 0.0143247500000000, 0.0147525500000000, -0.0008084500000000 ] - [ 0.0001971900000000, 0.0011835700000000, -0.0009144800000000 ] - [ -0.0144991800000000, 0.0012748400000000, -0.0031239700000000 ] - [ 0.0106252700000000, -0.0134107400000000, -0.0015537700000000 ] - [ 0.0109043900000000, -0.0122015700000000, 0.0002321200000000 ] - [ 0.0109043900000000, 0.0002321200000000, -0.0122015700000000 ] - [ 0.0106252700000000, -0.0015537700000000, -0.0134107400000000 ] - [ -0.0144991800000000, -0.0031239700000000, 0.0012748400000000 ] - [ 0.0048166700000000, -0.0009338300000000, -0.0003838800000000 ] - [ 0.0013312300000000, -0.0013756200000000, -0.0010523800000000 ] - [ 0.0005431100000000, -0.0014539500000000, 0.0002290600000000 ] - [ 0.0005431100000000, 0.0002290600000000, -0.0014539500000000 ] - [ 0.0013312300000000, -0.0010523800000000, -0.0013756200000000 ] - [ 0.0048166700000000, -0.0003838800000000, -0.0009338300000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0020334000000000, -0.0028920000000000, 0.0012915000000000 ] - [ -0.0017648400000000, 0.0004370200000000, -0.0011973200000000 ] - [ -0.0030629300000000, 0.0003778100000000, 0.0026422100000000 ] - [ -0.0567069900000000, 0.0171462200000000, -0.0374673400000000 ] - [ 0.0050809400000000, -0.0009989700000000, 0.0004708200000000 ] - [ -0.0314720700000000, 0.0112617200000000, 0.0112617200000000 ] - [ 0.0033001000000000, 0.0004313700000000, 0.0004313700000000 ] - [ -0.0030629300000000, 0.0026422100000000, 0.0003778100000000 ] - [ -0.0567069900000000, -0.0374673400000000, 0.0171462200000000 ] - [ 0.0050809400000000, 0.0004708200000000, -0.0009989700000000 ] - [ -0.0017648400000000, -0.0011973200000000, 0.0004370200000000 ] - [ -0.0020334000000000, 0.0012915000000000, -0.0028920000000000 ] - [ 0.0023302000000000, -0.0017675200000000, -0.0008083600000000 ] - [ -0.0003811800000000, 0.0017899500000000, -0.0033914700000000 ] - [ 0.0017803300000000, -0.0020877900000000, 0.0016793800000000 ] - [ 0.0031887100000000, -0.0028645600000000, 0.0099182500000000 ] - [ 0.0023302000000000, -0.0008083600000000, -0.0017675200000000 ] - [ -0.0003811800000000, -0.0033914700000000, 0.0017899500000000 ] - [ -0.0021045700000000, 0.0000560600000000, -0.0004318300000000 ] - [ 0.0031887100000000, 0.0099182500000000, -0.0028645600000000 ] - [ 0.0017803300000000, 0.0016793800000000, -0.0020877900000000 ] - [ 0.0044121200000000, -0.0009513300000000, -0.0009513300000000 ] - [ -0.0101598700000000, -0.0054513300000000, -0.0054513300000000 ] - [ -0.0021045700000000, -0.0004318300000000, 0.0000560600000000 ] - [ 0.0020060100000000, 0.0004156400000000, -0.0011672700000000 ] - [ 0.0039725600000000, 0.0031799600000000, -0.0015838000000000 ] - [ 0.0015991600000000, -0.0010137800000000, 0.0004477500000000 ] - [ 0.0009552000000000, -0.0004307100000000, 0.0002146900000000 ] - [ -0.0011624800000000, 0.0004596400000000, -0.0007133700000000 ] - [ 0.0010403400000000, -0.0008523100000000, -0.0008523100000000 ] - [ 0.0014423900000000, -0.0039101000000000, -0.0039101000000000 ] - [ 0.0015991600000000, 0.0004477500000000, -0.0010137800000000 ] - [ 0.0009552000000000, 0.0002146900000000, -0.0004307100000000 ] - [ -0.0011624800000000, -0.0007133700000000, 0.0004596400000000 ] - [ 0.0039725600000000, -0.0015838000000000, 0.0031799600000000 ] - [ 0.0020060100000000, -0.0011672700000000, 0.0004156400000000 ] - [ 0.0006868200000000, -0.0063020800000000, -0.0007312600000000 ] - [ 0.0029258100000000, 0.0019074500000000, -0.0013679200000000 ] - [ -0.0003433100000000, -0.0022732800000000, 0.0053915800000000 ] - [ 0.0006177700000000, -0.0004115300000000, -0.0001726400000000 ] - [ 0.0006868200000000, -0.0007312600000000, -0.0063020800000000 ] - [ 0.0029258100000000, -0.0013679200000000, 0.0019074500000000 ] - [ 0.0045954000000000, -0.0008808900000000, 0.0011889500000000 ] - [ 0.0006177700000000, -0.0001726400000000, -0.0004115300000000 ] - [ -0.0003433100000000, 0.0053915800000000, -0.0022732800000000 ] - [ -0.0006640400000000, -0.0014426800000000, -0.0014426800000000 ] - [ 0.0014619800000000, -0.0000471300000000, -0.0000471300000000 ] - [ 0.0045954000000000, 0.0011889500000000, -0.0008808900000000 ] - [ 0.1778578400000000, 0.0010582700000000, 0.0010582700000000 ] - [ -0.0076555100000000, -0.0011208400000000, -0.0011208400000000 ] - [ 0.0051262600000000, 0.0011149300000000, -0.0030202700000000 ] - [ 0.0051262600000000, -0.0030202700000000, 0.0011149300000000 ] - [ -0.0082557400000000, -0.0039315700000000, -0.0097126000000000 ] - [ 0.0000619900000000, 0.0008735200000000, -0.0007607900000000 ] - [ -0.0019026200000000, 0.0003949100000000, 0.0003949100000000 ] - [ 0.0067709200000000, 0.0043407600000000, 0.0043407600000000 ] - [ 0.0000619900000000, -0.0007607900000000, 0.0008735200000000 ] - [ -0.0082557400000000, -0.0097126000000000, -0.0039315700000000 ] - [ -0.0018897000000000, 0.0007459200000000, 0.0007459200000000 ] - [ 0.0032549200000000, 0.0020117000000000, 0.0020117000000000 ] - [ -0.0038586400000000, -0.0020164400000000, -0.0001441100000000 ] - [ -0.0038586400000000, -0.0001441100000000, -0.0020164400000000 ] - [ -0.0002002100000000, 0.0007321000000000, -0.0011820900000000 ] - [ -0.0143494700000000, 0.0009598400000000, -0.0147321300000000 ] - [ 0.0025607100000000, 0.0126597500000000, 0.0126597500000000 ] - [ -0.0024555600000000, 0.0007885200000000, 0.0007885200000000 ] - [ -0.0143494700000000, -0.0147321300000000, 0.0009598400000000 ] - [ -0.0002002100000000, -0.0011820900000000, 0.0007321000000000 ] - [ 0.0145493900000000, -0.0012881200000000, 0.0031497100000000 ] - [ -0.0105863400000000, 0.0133126700000000, 0.0015922900000000 ] - [ -0.0109146800000000, 0.0122888300000000, -0.0001581500000000 ] - [ -0.0109146800000000, -0.0001581500000000, 0.0122888300000000 ] - [ -0.0105863400000000, 0.0015922900000000, 0.0133126700000000 ] - [ 0.0145493900000000, 0.0031497100000000, -0.0012881200000000 ] - [ -0.0048336600000000, 0.0009304000000000, 0.0003941600000000 ] - [ -0.0013218800000000, 0.0013763200000000, 0.0010289300000000 ] - [ -0.0005471800000000, 0.0014581400000000, -0.0002419700000000 ] - [ -0.0005471800000000, -0.0002419700000000, 0.0014581400000000 ] - [ -0.0013218800000000, 0.0010289300000000, 0.0013763200000000 ] - [ -0.0048336600000000, 0.0003941600000000, 0.0009304000000000 ]- atom: 53 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0010665700000000, 0.0005838500000000, -0.0007491000000000 ] - [ 0.0025112200000000, 0.0041938100000000, 0.0033073500000000 ] - [ 0.0083715900000000, 0.0076607200000000, 0.0049000000000000 ] - [ -0.0043464400000000, 0.0005726400000000, -0.0036647300000000 ] - [ 0.0025118500000000, -0.0041845500000000, 0.0032441200000000 ] - [ 0.0001028700000000, -0.0010266200000000, -0.0032244300000000 ] - [ -0.0038268300000000, -0.0040072100000000, -0.0013062900000000 ] - [ 0.0011570600000000, -0.0008670900000000, 0.0002907000000000 ] - [ -0.0048214600000000, -0.0013628100000000, -0.0015197800000000 ] - [ 0.0076081200000000, -0.0073497100000000, 0.0056013700000000 ] - [ 0.0011005300000000, -0.0024731400000000, -0.0005850500000000 ] - [ -0.0038928300000000, 0.0040229800000000, -0.0012929400000000 ] - [ -0.0027113400000000, -0.0007542600000000, -0.0002325600000000 ] - [ -0.0060669100000000, -0.0005317800000000, 0.0015507800000000 ] - [ 0.0037820400000000, 0.0033090900000000, 0.0013042400000000 ] - [ 0.0526328400000000, 0.0497601500000000, 0.0349033100000000 ] - [ -0.0011971200000000, -0.0010308800000000, 0.0000893300000000 ] - [ -0.0009710200000000, 0.0002624900000000, 0.0003366400000000 ] - [ 0.0037618400000000, -0.0033879100000000, 0.0013408100000000 ] - [ 0.0026642900000000, 0.0008876700000000, -0.0001458500000000 ] - [ 0.0026964700000000, -0.0009178700000000, -0.0002128900000000 ] - [ 0.0022128000000000, 0.0021320200000000, 0.0023035900000000 ] - [ -0.0026375400000000, 0.0007314100000000, -0.0002661700000000 ] - [ 0.0007470800000000, 0.0008521400000000, 0.0000719800000000 ] - [ 0.0000477800000000, 0.0010140700000000, -0.0032266900000000 ] - [ -0.0015725000000000, 0.0008003800000000, 0.0014134200000000 ] - [ -0.0005944400000000, -0.0001776300000000, 0.0005326200000000 ] - [ 0.0010954200000000, 0.0025306800000000, -0.0005857400000000 ] - [ -0.0015716100000000, -0.0008015900000000, 0.0013602600000000 ] - [ -0.0010192000000000, -0.0005874800000000, -0.0007554500000000 ] - [ 0.0016116200000000, 0.0000255400000000, -0.0004377200000000 ] - [ -0.0048195700000000, 0.0013546000000000, -0.0015577600000000 ] - [ 0.0011530400000000, 0.0008643600000000, 0.0003408000000000 ] - [ -0.0005961100000000, 0.0001256700000000, 0.0005352500000000 ] - [ -0.0043415500000000, -0.0005204700000000, -0.0036571300000000 ] - [ 0.0015555200000000, -0.0000197500000000, -0.0004403100000000 ] - [ 0.0009945100000000, -0.0008976400000000, 0.0005783300000000 ] - [ 0.0007820900000000, -0.0008135100000000, 0.0001437100000000 ] - [ -0.0034758100000000, 0.0016947400000000, 0.0018811400000000 ] - [ -0.0010070100000000, -0.0001875500000000, 0.0003014200000000 ] - [ 0.0021391400000000, -0.0021058200000000, 0.0022714800000000 ] - [ 0.0516967100000000, -0.0478338400000000, 0.0333920200000000 ] - [ -0.0035136600000000, -0.0017779500000000, 0.0019164800000000 ] - [ -0.0038785800000000, 0.0010609900000000, -0.0026027400000000 ] - [ -0.0038496600000000, -0.0011023200000000, -0.0026835500000000 ] - [ -0.0011145300000000, 0.0010652000000000, 0.0001171500000000 ] - [ 0.0010682900000000, 0.0008640500000000, 0.0005445100000000 ] - [ -0.0060913300000000, 0.0005555500000000, 0.0014672300000000 ] - [ 0.0082354900000000, -0.0043386200000000, 0.0096892300000000 ] - [ 0.0142883500000000, 0.0127075000000000, -0.0146812500000000 ] - [ 0.0001952800000000, 0.0007844800000000, 0.0011818800000000 ] - [ 0.0143841800000000, -0.0126926300000000, -0.0148036300000000 ] - [ -0.1552337500000000, -0.0024157800000000, -0.0736278100000000 ] - [ -0.0041350300000000, 0.0000791500000000, 0.0000002900000000 ] - [ 0.0010462800000000, 0.0039489700000000, 0.0020434600000000 ] - [ 0.0008686000000000, -0.0039689400000000, 0.0020506500000000 ] - [ -0.0040834500000000, -0.0020501700000000, -0.0004710800000000 ] - [ -0.0040822700000000, 0.0020438500000000, -0.0006437200000000 ] - [ 0.0002018600000000, -0.0007847800000000, 0.0011836000000000 ] - [ -0.0000617300000000, 0.0003983300000000, -0.0007615600000000 ] - [ 0.0082230000000000, 0.0043471600000000, 0.0096434200000000 ] - [ -0.0000589500000000, -0.0003996600000000, -0.0007591500000000 ] - [ 0.0011726400000000, -0.0000810100000000, -0.0002402100000000 ] - [ 0.0062344800000000, 0.0000855000000000, 0.0000012200000000 ] - [ 0.0003299700000000, 0.0027700300000000, 0.0003787800000000 ] - [ 0.0001642500000000, -0.0027684500000000, 0.0003792500000000 ] - [ 0.0054922800000000, -0.0003765500000000, -0.0002078500000000 ] - [ 0.0054894000000000, 0.0003820200000000, -0.0003772900000000 ] - [ 0.0178570000000000, 0.0194131200000000, 0.0002134900000000 ] - [ 0.0036639200000000, 0.0006191100000000, -0.0002756400000000 ] - [ -0.0153785800000000, -0.0005320300000000, 0.0027980500000000 ] - [ -0.0054508300000000, 0.0000042300000000, -0.0020498200000000 ] - [ 0.0083201300000000, -0.0000007800000000, 0.0016333900000000 ] - [ 0.0001304900000000, -0.0018568600000000, -0.0010027800000000 ] - [ 0.0001264600000000, 0.0018533800000000, -0.0010026800000000 ] - [ -0.0154184400000000, 0.0004980100000000, 0.0028542100000000 ] - [ 0.0036658300000000, -0.0006268900000000, -0.0002821300000000 ] - [ 0.0024710200000000, 0.0000030600000000, -0.0000377300000000 ] - [ -0.0014625900000000, -0.0000014500000000, 0.0001049000000000 ] - [ 0.0177836100000000, -0.0192487000000000, 0.0001753000000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0006446600000000, -0.0016315700000000, 0.0013457500000000 ] - [ 0.0007773700000000, 0.0011081900000000, -0.0006807700000000 ] - [ 0.0111958500000000, 0.0279063600000000, -0.0111958500000000 ] - [ -0.0005831300000000, 0.0007520100000000, -0.0005831300000000 ] - [ -0.0007773700000000, 0.0011081900000000, 0.0006807700000000 ] - [ -0.0010481400000000, 0.0018902200000000, -0.0012323700000000 ] - [ -0.0006807700000000, 0.0011081900000000, 0.0007773700000000 ] - [ 0.0013457500000000, -0.0016315700000000, 0.0006446600000000 ] - [ -0.0012323700000000, 0.0018902200000000, -0.0010481400000000 ] - [ -0.0111958500000000, 0.0279063600000000, 0.0111958500000000 ] - [ -0.0011253100000000, -0.0015273900000000, -0.0011253100000000 ] - [ 0.0006807700000000, 0.0011081900000000, -0.0007773700000000 ] - [ -0.0007650500000000, 0.0008869400000000, -0.0007389800000000 ] - [ -0.0003517600000000, 0.0005611300000000, 0.0008293500000000 ] - [ 0.0011435900000000, -0.0047109300000000, -0.0011435900000000 ] - [ 0.0495063500000000, 0.0860502300000000, 0.0495063500000000 ] - [ -0.0016535500000000, -0.0011502400000000, 0.0010569700000000 ] - [ 0.0002169300000000, -0.0003862200000000, 0.0002169300000000 ] - [ -0.0011435900000000, -0.0047109300000000, 0.0011435900000000 ] - [ 0.0007389800000000, 0.0008869400000000, 0.0007650500000000 ] - [ -0.0007389800000000, 0.0008869400000000, -0.0007650500000000 ] - [ 0.0008293500000000, 0.0005611300000000, -0.0003517600000000 ] - [ 0.0007650500000000, 0.0008869400000000, 0.0007389800000000 ] - [ 0.0010569700000000, -0.0011502400000000, -0.0016535500000000 ] - [ 0.0010481400000000, 0.0018902200000000, 0.0012323700000000 ] - [ 0.0001359900000000, -0.0010437400000000, -0.0006888700000000 ] - [ 0.0003939300000000, -0.0005473900000000, -0.0003939300000000 ] - [ 0.0011253100000000, -0.0015273900000000, 0.0011253100000000 ] - [ -0.0001359900000000, -0.0010437400000000, 0.0006888700000000 ] - [ -0.0006446600000000, -0.0016315700000000, -0.0013457500000000 ] - [ -0.0006888700000000, -0.0010437400000000, 0.0001359900000000 ] - [ 0.0012323700000000, 0.0018902200000000, 0.0010481400000000 ] - [ -0.0013457500000000, -0.0016315700000000, -0.0006446600000000 ] - [ -0.0003939300000000, -0.0005473900000000, 0.0003939300000000 ] - [ 0.0005831300000000, 0.0007520100000000, 0.0005831300000000 ] - [ 0.0006888700000000, -0.0010437400000000, -0.0001359900000000 ] - [ -0.0010078800000000, -0.0009287000000000, -0.0010005500000000 ] - [ -0.0010569700000000, -0.0011502400000000, 0.0016535500000000 ] - [ 0.0000830200000000, 0.0007532900000000, -0.0000830200000000 ] - [ -0.0002169300000000, -0.0003862200000000, -0.0002169300000000 ] - [ -0.0008293500000000, 0.0005611300000000, 0.0003517600000000 ] - [ -0.0495063500000000, 0.0860502300000000, -0.0495063500000000 ] - [ -0.0000830200000000, 0.0007532900000000, 0.0000830200000000 ] - [ 0.0010005500000000, -0.0009287000000000, 0.0010078800000000 ] - [ -0.0010005500000000, -0.0009287000000000, -0.0010078800000000 ] - [ 0.0016535500000000, -0.0011502400000000, -0.0010569700000000 ] - [ 0.0010078800000000, -0.0009287000000000, 0.0010005500000000 ] - [ 0.0003517600000000, 0.0005611300000000, -0.0008293500000000 ] - [ 0.0038030600000000, -0.0068567400000000, 0.0038030600000000 ] - [ 0.0008947700000000, -0.0024549300000000, -0.0008947700000000 ] - [ 0.0008228500000000, 0.0023585400000000, 0.0008228500000000 ] - [ -0.0008947700000000, -0.0024549300000000, 0.0008947700000000 ] - [ 0.0000000000000000, -0.2472465800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0052457100000000, 0.0000000000000000 ] - [ 0.0043406800000000, 0.0009780200000000, 0.0005614000000000 ] - [ -0.0043406800000000, 0.0009780200000000, -0.0005614000000000 ] - [ 0.0005614000000000, 0.0009780200000000, 0.0043406800000000 ] - [ -0.0005614000000000, 0.0009780200000000, -0.0043406800000000 ] - [ -0.0008228500000000, 0.0023585400000000, -0.0008228500000000 ] - [ 0.0007910400000000, 0.0019826700000000, -0.0007910400000000 ] - [ -0.0038030600000000, -0.0068567400000000, -0.0038030600000000 ] - [ -0.0007910400000000, 0.0019826700000000, 0.0007910400000000 ] - [ 0.0000000000000000, 0.0002778700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0005101100000000, 0.0000000000000000 ] - [ 0.0000766900000000, 0.0002396700000000, 0.0002956500000000 ] - [ -0.0000766900000000, 0.0002396700000000, -0.0002956500000000 ] - [ 0.0002956500000000, 0.0002396700000000, 0.0000766900000000 ] - [ -0.0002956500000000, 0.0002396700000000, -0.0000766900000000 ] - [ 0.0138154300000000, 0.0080305600000000, -0.0034706200000000 ] - [ 0.0000919400000000, -0.0001823200000000, -0.0012520700000000 ] - [ -0.0034706200000000, 0.0080305600000000, 0.0138154300000000 ] - [ 0.0000000000000000, -0.0021866600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0021866600000000, 0.0000000000000000 ] - [ -0.0012520700000000, -0.0001823200000000, 0.0000919400000000 ] - [ 0.0012520700000000, -0.0001823200000000, -0.0000919400000000 ] - [ 0.0034706200000000, 0.0080305600000000, -0.0138154300000000 ] - [ -0.0000919400000000, -0.0001823200000000, 0.0012520700000000 ] - [ 0.0000000000000000, 0.0024673900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0024673900000000, 0.0000000000000000 ] - [ -0.0138154300000000, 0.0080305600000000, 0.0034706200000000 ]- atom: 53 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0006990800000000, 0.0016340800000000, -0.0013485500000000 ] - [ -0.0007864300000000, -0.0011292600000000, 0.0007220300000000 ] - [ -0.0109450400000000, -0.0279450700000000, 0.0109450400000000 ] - [ 0.0005759900000000, -0.0007139700000000, 0.0005759900000000 ] - [ 0.0007864300000000, -0.0011292600000000, -0.0007220300000000 ] - [ 0.0010955200000000, -0.0019059500000000, 0.0012367400000000 ] - [ 0.0007220300000000, -0.0011292600000000, -0.0007864300000000 ] - [ -0.0013485500000000, 0.0016340800000000, -0.0006990800000000 ] - [ 0.0012367400000000, -0.0019059500000000, 0.0010955200000000 ] - [ 0.0109450400000000, -0.0279450700000000, -0.0109450400000000 ] - [ 0.0011190900000000, 0.0015893500000000, 0.0011190900000000 ] - [ -0.0007220300000000, -0.0011292600000000, 0.0007864300000000 ] - [ 0.0006962100000000, -0.0009266300000000, 0.0007655600000000 ] - [ 0.0003983400000000, -0.0005272900000000, -0.0007435200000000 ] - [ -0.0010916300000000, 0.0045945300000000, 0.0010916300000000 ] - [ -0.0471597500000000, -0.0838426400000000, -0.0471597500000000 ] - [ 0.0015788900000000, 0.0011763500000000, -0.0010873900000000 ] - [ -0.0001903700000000, 0.0004678100000000, -0.0001903700000000 ] - [ 0.0010916300000000, 0.0045945300000000, -0.0010916300000000 ] - [ -0.0007655600000000, -0.0009266300000000, -0.0006962100000000 ] - [ 0.0007655600000000, -0.0009266300000000, 0.0006962100000000 ] - [ -0.0007435200000000, -0.0005272900000000, 0.0003983400000000 ] - [ -0.0006962100000000, -0.0009266300000000, -0.0007655600000000 ] - [ -0.0010873900000000, 0.0011763500000000, 0.0015788900000000 ] - [ -0.0010955200000000, -0.0019059500000000, -0.0012367400000000 ] - [ -0.0001288900000000, 0.0010611700000000, 0.0007346200000000 ] - [ -0.0003832900000000, 0.0004993900000000, 0.0003832900000000 ] - [ -0.0011190900000000, 0.0015893500000000, -0.0011190900000000 ] - [ 0.0001288900000000, 0.0010611700000000, -0.0007346200000000 ] - [ 0.0006990800000000, 0.0016340800000000, 0.0013485500000000 ] - [ 0.0007346200000000, 0.0010611700000000, -0.0001288900000000 ] - [ -0.0012367400000000, -0.0019059500000000, -0.0010955200000000 ] - [ 0.0013485500000000, 0.0016340800000000, 0.0006990800000000 ] - [ 0.0003832900000000, 0.0004993900000000, -0.0003832900000000 ] - [ -0.0005759900000000, -0.0007139700000000, -0.0005759900000000 ] - [ -0.0007346200000000, 0.0010611700000000, 0.0001288900000000 ] - [ 0.0009211500000000, 0.0009097400000000, 0.0010277000000000 ] - [ 0.0010873900000000, 0.0011763500000000, -0.0015788900000000 ] - [ -0.0000465800000000, -0.0008566900000000, 0.0000465800000000 ] - [ 0.0001903700000000, 0.0004678100000000, 0.0001903700000000 ] - [ 0.0007435200000000, -0.0005272900000000, -0.0003983400000000 ] - [ 0.0471597500000000, -0.0838426400000000, 0.0471597500000000 ] - [ 0.0000465800000000, -0.0008566900000000, -0.0000465800000000 ] - [ -0.0010277000000000, 0.0009097400000000, -0.0009211500000000 ] - [ 0.0010277000000000, 0.0009097400000000, 0.0009211500000000 ] - [ -0.0015788900000000, 0.0011763500000000, 0.0010873900000000 ] - [ -0.0009211500000000, 0.0009097400000000, -0.0010277000000000 ] - [ -0.0003983400000000, -0.0005272900000000, 0.0007435200000000 ] - [ -0.0038555800000000, 0.0068956600000000, -0.0038555800000000 ] - [ -0.0008720500000000, 0.0025305800000000, 0.0008720500000000 ] - [ -0.0008237200000000, -0.0023690800000000, -0.0008237200000000 ] - [ 0.0008720500000000, 0.0025305800000000, -0.0008720500000000 ] - [ 0.0000000000000000, 0.2426360800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0050432300000000, 0.0000000000000000 ] - [ -0.0041870300000000, -0.0009367000000000, -0.0005538900000000 ] - [ 0.0041870300000000, -0.0009367000000000, 0.0005538900000000 ] - [ -0.0005538900000000, -0.0009367000000000, -0.0041870300000000 ] - [ 0.0005538900000000, -0.0009367000000000, 0.0041870300000000 ] - [ 0.0008237200000000, -0.0023690800000000, 0.0008237200000000 ] - [ -0.0007799900000000, -0.0019904500000000, 0.0007799900000000 ] - [ 0.0038555800000000, 0.0068956600000000, 0.0038555800000000 ] - [ 0.0007799900000000, -0.0019904500000000, -0.0007799900000000 ] - [ 0.0000000000000000, -0.0004467200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0006808600000000, 0.0000000000000000 ] - [ 0.0000896200000000, -0.0002540300000000, -0.0002896200000000 ] - [ -0.0000896200000000, -0.0002540300000000, 0.0002896200000000 ] - [ -0.0002896200000000, -0.0002540300000000, 0.0000896200000000 ] - [ 0.0002896200000000, -0.0002540300000000, -0.0000896200000000 ] - [ -0.0137148500000000, -0.0080437700000000, 0.0034952600000000 ] - [ -0.0000849300000000, 0.0001957200000000, 0.0012614700000000 ] - [ 0.0034952600000000, -0.0080437700000000, -0.0137148500000000 ] - [ 0.0000000000000000, 0.0022036200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0022036200000000, 0.0000000000000000 ] - [ 0.0012614700000000, 0.0001957200000000, -0.0000849300000000 ] - [ -0.0012614700000000, 0.0001957200000000, 0.0000849300000000 ] - [ -0.0034952600000000, -0.0080437700000000, 0.0137148500000000 ] - [ 0.0000849300000000, 0.0001957200000000, -0.0012614700000000 ] - [ 0.0000000000000000, -0.0024833900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0024833900000000, 0.0000000000000000 ] - [ 0.0137148500000000, -0.0080437700000000, -0.0034952600000000 ]- atom: 69 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0008770600000000, -0.0051516500000000, 0.0003440500000000 ] - [ -0.0023463300000000, -0.0039186800000000, -0.0017744900000000 ] - [ -0.0028574800000000, 0.0010235500000000, -0.0052356500000000 ] - [ 0.0021850700000000, -0.0019135500000000, 0.0030055600000000 ] - [ 0.0005445600000000, -0.0011148000000000, -0.0000535000000000 ] - [ -0.0006492400000000, 0.0019833000000000, 0.0036324800000000 ] - [ 0.0005192400000000, -0.0012612900000000, 0.0000090800000000 ] - [ 0.0023486800000000, -0.0039109700000000, -0.0018240700000000 ] - [ 0.0048940100000000, 0.0051259300000000, 0.0062893800000000 ] - [ -0.0044932300000000, 0.0010622700000000, 0.0028964600000000 ] - [ 0.0027095300000000, 0.0013137400000000, -0.0050695500000000 ] - [ 0.0008105800000000, -0.0051410600000000, 0.0003690800000000 ] - [ 0.0013981300000000, -0.0021440000000000, -0.0004169800000000 ] - [ -0.0109454800000000, 0.0195195600000000, 0.0061819300000000 ] - [ 0.0038314600000000, 0.0041359800000000, -0.0020721700000000 ] - [ 0.0146268200000000, 0.0180258100000000, -0.0101493800000000 ] - [ -0.0014781900000000, -0.0021102700000000, -0.0004508800000000 ] - [ -0.0009513400000000, -0.0021944900000000, -0.0005852300000000 ] - [ -0.0153296200000000, 0.0183740500000000, -0.0105070200000000 ] - [ -0.0010347500000000, -0.0022886200000000, 0.0005029300000000 ] - [ -0.0002947300000000, -0.0010406300000000, 0.0001086800000000 ] - [ -0.0003520100000000, 0.0007175100000000, 0.0000511000000000 ] - [ -0.0005577100000000, -0.0041548300000000, -0.0000139000000000 ] - [ 0.0010057300000000, -0.0022572300000000, 0.0004335200000000 ] - [ 0.0002961400000000, 0.0011133600000000, -0.0006423100000000 ] - [ -0.0011701500000000, 0.0009687300000000, -0.0017849900000000 ] - [ -0.0000118500000000, -0.0005678100000000, -0.0002283600000000 ] - [ 0.0044755500000000, 0.0011219000000000, 0.0028939500000000 ] - [ -0.0048107100000000, 0.0052874800000000, 0.0061165900000000 ] - [ -0.0004690100000000, -0.0012582900000000, 0.0000062700000000 ] - [ 0.0007040500000000, 0.0019953600000000, 0.0036398400000000 ] - [ 0.0011991900000000, 0.0009592400000000, -0.0018405600000000 ] - [ -0.0005432900000000, -0.0011133500000000, -0.0000025700000000 ] - [ -0.0021947700000000, -0.0019574800000000, 0.0030110100000000 ] - [ 0.0000104500000000, -0.0005195000000000, -0.0002297300000000 ] - [ -0.0003456700000000, 0.0011165900000000, -0.0006434900000000 ] - [ 0.0005494700000000, 0.0026842200000000, -0.0010350400000000 ] - [ 0.0003328700000000, -0.0010035300000000, 0.0001825000000000 ] - [ 0.0009807600000000, -0.0022680000000000, -0.0006132700000000 ] - [ -0.0005668300000000, -0.0012086000000000, -0.0002469100000000 ] - [ -0.0006204500000000, 0.0027171200000000, -0.0010649600000000 ] - [ -0.0037857200000000, 0.0042093600000000, -0.0020358300000000 ] - [ 0.0005256400000000, -0.0012855200000000, -0.0002118900000000 ] - [ -0.0007988800000000, 0.0036191100000000, 0.0020939800000000 ] - [ 0.0115079500000000, 0.0197976300000000, 0.0065206900000000 ] - [ 0.0006191100000000, -0.0041188300000000, 0.0000278300000000 ] - [ 0.0004292900000000, 0.0006829200000000, 0.0000168400000000 ] - [ 0.0007676900000000, 0.0036415700000000, 0.0020155200000000 ] - [ 0.0012789000000000, 0.0105916600000000, -0.0122005300000000 ] - [ 0.0009319700000000, 0.0013325200000000, -0.0014589000000000 ] - [ 0.0031503800000000, 0.0109186100000000, 0.0134127000000000 ] - [ -0.0031216600000000, 0.0108960500000000, 0.0133084700000000 ] - [ 0.0192612300000000, 0.0079308100000000, -0.0004930000000000 ] - [ -0.0193979300000000, 0.0081426800000000, -0.0005362900000000 ] - [ 0.0000833900000000, 0.0024700200000000, -0.0001047900000000 ] - [ -0.0000822500000000, 0.0083214200000000, -0.0020503300000000 ] - [ 0.0009990900000000, 0.0036647800000000, 0.0001700100000000 ] - [ -0.0010061500000000, 0.0036631500000000, 0.0000059200000000 ] - [ -0.0009325000000000, 0.0013242600000000, -0.0014530600000000 ] - [ -0.0012832800000000, 0.0106183400000000, -0.0122879100000000 ] - [ 0.0003872300000000, 0.0005508000000000, 0.0013794900000000 ] - [ -0.0003908300000000, 0.0005411900000000, 0.0013721500000000 ] - [ 0.0018589900000000, -0.0002725200000000, -0.0006226400000000 ] - [ -0.0018499000000000, -0.0001024000000000, -0.0006213400000000 ] - [ 0.0000852200000000, -0.0054543900000000, -0.0016343700000000 ] - [ -0.0000835700000000, -0.0014604000000000, -0.0000379000000000 ] - [ -0.0002163000000000, -0.0153708900000000, 0.0035440200000000 ] - [ 0.0001719800000000, -0.0154289800000000, 0.0034219000000000 ] - [ 0.0002200200000000, -0.1167745900000000, 0.0000003700000000 ] - [ 0.0002464500000000, 0.0036350900000000, 0.0002617600000000 ] - [ 0.0009526900000000, -0.0110268100000000, -0.0018089100000000 ] - [ 0.0013740300000000, 0.0001853100000000, 0.0002390100000000 ] - [ -0.0129993500000000, 0.0098446500000000, -0.0009533600000000 ] - [ -0.0000009000000000, 0.0041116100000000, 0.0004915200000000 ] - [ 0.0000000700000000, 0.0015266600000000, 0.0000000900000000 ] - [ -0.0009267100000000, -0.0110090300000000, -0.0017767500000000 ] - [ -0.0002310900000000, 0.0036327400000000, 0.0002527300000000 ] - [ 0.0131196000000000, 0.0098593300000000, -0.0009259500000000 ] - [ -0.0013801500000000, 0.0001829800000000, 0.0002390100000000 ] - [ -0.0000061300000000, -0.0043379500000000, -0.0007496800000000 ]- atom: 69 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0030220900000000, -0.0005768900000000, -0.0012330200000000 ] - [ 0.0024876300000000, 0.0004707200000000, -0.0013164600000000 ] - [ 0.0076613400000000, -0.0081979900000000, -0.0076743800000000 ] - [ 0.0024870700000000, 0.0013504200000000, 0.0004817500000000 ] - [ -0.0012227400000000, 0.0003805300000000, 0.0001720100000000 ] - [ 0.0030552700000000, -0.0012345300000000, 0.0005755000000000 ] - [ -0.0021476200000000, 0.0003083600000000, -0.0009175100000000 ] - [ 0.0024876300000000, -0.0004707200000000, 0.0013164600000000 ] - [ 0.0078618800000000, 0.0075703500000000, -0.0080191600000000 ] - [ -0.0067260800000000, -0.0005516300000000, 0.0032821700000000 ] - [ 0.0076613400000000, 0.0081979900000000, 0.0076743800000000 ] - [ 0.0030220900000000, 0.0005768900000000, 0.0012330200000000 ] - [ -0.0022376400000000, 0.0018890800000000, 0.0008982300000000 ] - [ 0.0257565300000000, -0.0151341900000000, -0.0118592200000000 ] - [ -0.0066405500000000, -0.0003747300000000, 0.0018878400000000 ] - [ 0.0247599200000000, 0.0110434500000000, -0.0143247200000000 ] - [ -0.0022376400000000, -0.0018890800000000, -0.0008982300000000 ] - [ 0.0004529700000000, 0.0001590800000000, 0.0001836300000000 ] - [ 0.0247599200000000, -0.0110434500000000, 0.0143247200000000 ] - [ 0.0004223300000000, 0.0001602900000000, -0.0000737600000000 ] - [ -0.0003172100000000, -0.0000319400000000, -0.0000185100000000 ] - [ -0.0021500600000000, -0.0008674600000000, 0.0019104400000000 ] - [ 0.0023027900000000, 0.0021169400000000, -0.0007709900000000 ] - [ 0.0004223300000000, -0.0001602900000000, 0.0000737600000000 ] - [ -0.0021926100000000, -0.0009186400000000, -0.0002996100000000 ] - [ -0.0067113600000000, -0.0032828900000000, -0.0005219100000000 ] - [ -0.0012105300000000, -0.0002200100000000, 0.0003689800000000 ] - [ -0.0067260800000000, 0.0005516300000000, -0.0032821700000000 ] - [ 0.0078618800000000, -0.0075703500000000, 0.0080191600000000 ] - [ -0.0021476200000000, -0.0003083600000000, 0.0009175100000000 ] - [ 0.0030552700000000, 0.0012345300000000, -0.0005755000000000 ] - [ -0.0067113600000000, 0.0032828900000000, 0.0005219100000000 ] - [ -0.0012227400000000, -0.0003805300000000, -0.0001720100000000 ] - [ 0.0024870700000000, -0.0013504200000000, -0.0004817500000000 ] - [ -0.0012105300000000, 0.0002200100000000, -0.0003689800000000 ] - [ -0.0021926100000000, 0.0009186400000000, 0.0002996100000000 ] - [ 0.0022083700000000, 0.0007392300000000, 0.0021445400000000 ] - [ -0.0003172100000000, 0.0000319400000000, 0.0000185100000000 ] - [ 0.0004529700000000, -0.0001590800000000, -0.0001836300000000 ] - [ -0.0003399300000000, 0.0000699500000000, 0.0000045600000000 ] - [ 0.0022083700000000, -0.0007392300000000, -0.0021445400000000 ] - [ -0.0066405500000000, 0.0003747300000000, -0.0018878400000000 ] - [ -0.0003399300000000, -0.0000699500000000, -0.0000045600000000 ] - [ -0.0066721500000000, -0.0019315300000000, -0.0002489200000000 ] - [ 0.0257565300000000, 0.0151341900000000, 0.0118592200000000 ] - [ 0.0023027900000000, -0.0021169400000000, 0.0007709900000000 ] - [ -0.0021500600000000, 0.0008674600000000, -0.0019104400000000 ] - [ -0.0066721500000000, 0.0019315300000000, 0.0002489200000000 ] - [ -0.0145099100000000, -0.0015471600000000, 0.0001760900000000 ] - [ 0.0048258100000000, 0.0010356800000000, -0.0002316600000000 ] - [ -0.0145424400000000, -0.0002147500000000, -0.0015977900000000 ] - [ -0.0145424400000000, 0.0002147500000000, 0.0015977900000000 ] - [ 0.0177938300000000, 0.0135828600000000, 0.0028059900000000 ] - [ 0.0177938300000000, -0.0135828600000000, -0.0028059900000000 ] - [ 0.0025619500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0022823400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001354800000000, 0.0002840500000000, 0.0013424900000000 ] - [ 0.0001354800000000, -0.0002840500000000, -0.0013424900000000 ] - [ 0.0048258100000000, -0.0010356800000000, 0.0002316600000000 ] - [ -0.0145099100000000, 0.0015471600000000, -0.0001760900000000 ] - [ 0.0048237700000000, -0.0002406300000000, -0.0010441600000000 ] - [ 0.0048237700000000, 0.0002406300000000, 0.0010441600000000 ] - [ 0.0001250400000000, 0.0011705900000000, -0.0002771000000000 ] - [ 0.0001250400000000, -0.0011705900000000, 0.0002771000000000 ] - [ -0.0021132600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0023887200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0178460500000000, -0.0028455800000000, 0.0139450700000000 ] - [ 0.0178460500000000, 0.0028455800000000, -0.0139450700000000 ] - [ -0.1744813500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001790400000000, -0.0002551600000000, 0.0010550000000000 ] - [ 0.0098389700000000, -0.0017850900000000, -0.0169982900000000 ] - [ 0.0001904200000000, 0.0010537200000000, 0.0002588700000000 ] - [ 0.0098663900000000, -0.0171322000000000, 0.0017999800000000 ] - [ -0.0012938300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008215600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0098389700000000, 0.0017850900000000, 0.0169982900000000 ] - [ 0.0001790400000000, 0.0002551600000000, -0.0010550000000000 ] - [ 0.0098663900000000, 0.0171322000000000, -0.0017999800000000 ] - [ 0.0001904200000000, -0.0010537200000000, -0.0002588700000000 ] - [ 0.0134341600000000, 0.0000000000000000, 0.0000000000000000 ]