# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0116866c-6807-461a-83be-cfdf9d2ebed1/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 K2PbO3 / Cmc2_1 (36) / materials id 22756](https://mdr.nims.go.jp/datasets/9f680bcd-db68-4cae-b744-a9d8dcaf041f) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Cmc2_1" number: 36 Hall_symbol: "C 2c -2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.355062760000000, -3.502431675000000, 0.000000000000000 ] # a - [ 5.355062760000000, 3.502431675000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.015984360000000 ] # c points: - symbol: O # 1 coordinates: [ 0.832038540000000, 0.902362080000000, 0.003314880000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.167961460000000, 0.097637920000000, 0.503314880000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.902362080000000, 0.832038540000000, 0.503314880000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.097637920000000, 0.167961460000000, 0.003314880000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.373913800000000, 0.626086200000000, 0.878028270000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.626086200000000, 0.373913800000000, 0.378028270000000 ] mass: 15.999400 - symbol: K # 7 coordinates: [ 0.475932170000000, 0.199163450000000, 0.735643130000000 ] mass: 39.098300 - symbol: K # 8 coordinates: [ 0.199163450000000, 0.475932170000000, 0.235643130000000 ] mass: 39.098300 - symbol: K # 9 coordinates: [ 0.524067830000000, 0.800836550000000, 0.235643130000000 ] mass: 39.098300 - symbol: K # 10 coordinates: [ 0.800836550000000, 0.524067830000000, 0.735643130000000 ] mass: 39.098300 - symbol: Pb # 11 coordinates: [ 0.901421020000000, 0.098578980000000, 0.269055730000000 ] mass: 207.200000 - symbol: Pb # 12 coordinates: [ 0.098578980000000, 0.901421020000000, 0.769055730000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.093369587324874, -0.142757959725224, 0.000000000000000 ] # a* - [ 0.093369587324874, 0.142757959725224, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.166223836393085 ] # c*unit_cell: lattice: - [ 10.710125520000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.004863350000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.015984360000000 ] # c points: - symbol: O # 1 coordinates: [ 0.367200310000000, 0.535161770000000, 0.003314880000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.632799690000000, 0.464838230000000, 0.503314880000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.367200310000000, 0.464838230000000, 0.503314880000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.632799690000000, 0.535161770000000, 0.003314880000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.626086200000000, 0.878028270000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.373913800000000, 0.378028270000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.867200310000000, 0.035161770000000, 0.003314880000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.132799690000000, 0.964838230000000, 0.503314880000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 9 coordinates: [ 0.867200310000000, 0.964838230000000, 0.503314880000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 10 coordinates: [ 0.132799690000000, 0.035161770000000, 0.003314880000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.126086200000000, 0.878028270000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.873913800000000, 0.378028270000000 ] mass: 15.999400 reduced_to: 6 - symbol: K # 13 coordinates: [ 0.837547810000000, 0.361615640000000, 0.735643130000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.837547810000000, 0.638384360000000, 0.235643130000000 ] mass: 39.098300 reduced_to: 14 - symbol: K # 15 coordinates: [ 0.162452190000000, 0.638384360000000, 0.235643130000000 ] mass: 39.098300 reduced_to: 15 - symbol: K # 16 coordinates: [ 0.162452190000000, 0.361615640000000, 0.735643130000000 ] mass: 39.098300 reduced_to: 16 - symbol: K # 17 coordinates: [ 0.337547810000000, 0.861615640000000, 0.735643130000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 18 coordinates: [ 0.337547810000000, 0.138384360000000, 0.235643130000000 ] mass: 39.098300 reduced_to: 14 - symbol: K # 19 coordinates: [ 0.662452190000000, 0.138384360000000, 0.235643130000000 ] mass: 39.098300 reduced_to: 15 - symbol: K # 20 coordinates: [ 0.662452190000000, 0.861615640000000, 0.735643130000000 ] mass: 39.098300 reduced_to: 16 - symbol: Pb # 21 coordinates: [ 0.000000000000000, 0.098578980000000, 0.269055730000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 22 coordinates: [ 0.000000000000000, 0.901421020000000, 0.769055730000000 ] mass: 207.200000 reduced_to: 22 - symbol: Pb # 23 coordinates: [ 0.500000000000000, 0.598578980000000, 0.269055730000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 24 coordinates: [ 0.500000000000000, 0.401421020000000, 0.769055730000000 ] mass: 207.200000 reduced_to: 22supercell: lattice: - [ 10.710125520000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.009726700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.031968720000000 ] # c points: - symbol: O # 1 coordinates: [ 0.367200310000000, 0.267580885000000, 0.001657440000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.367200310000000, 0.767580885000000, 0.001657440000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.367200310000000, 0.267580885000000, 0.501657440000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.367200310000000, 0.767580885000000, 0.501657440000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.632799690000000, 0.232419115000000, 0.251657440000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.632799690000000, 0.732419115000000, 0.251657440000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.632799690000000, 0.232419115000000, 0.751657440000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.632799690000000, 0.732419115000000, 0.751657440000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.367200310000000, 0.232419115000000, 0.251657440000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.367200310000000, 0.732419115000000, 0.251657440000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.367200310000000, 0.232419115000000, 0.751657440000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.367200310000000, 0.732419115000000, 0.751657440000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.632799690000000, 0.267580885000000, 0.001657440000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.632799690000000, 0.767580885000000, 0.001657440000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.632799690000000, 0.267580885000000, 0.501657440000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.632799690000000, 0.767580885000000, 0.501657440000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.000000000000000, 0.313043100000000, 0.439014135000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.000000000000000, 0.813043100000000, 0.439014135000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.313043100000000, 0.939014135000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.000000000000000, 0.813043100000000, 0.939014135000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.000000000000000, 0.186956900000000, 0.189014135000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.000000000000000, 0.686956900000000, 0.189014135000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.000000000000000, 0.186956900000000, 0.689014135000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.000000000000000, 0.686956900000000, 0.689014135000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.867200310000000, 0.017580885000000, 0.001657440000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 26 coordinates: [ 0.867200310000000, 0.517580885000000, 0.001657440000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 27 coordinates: [ 0.867200310000000, 0.017580885000000, 0.501657440000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 28 coordinates: [ 0.867200310000000, 0.517580885000000, 0.501657440000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 29 coordinates: [ 0.132799690000000, 0.482419115000000, 0.251657440000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 30 coordinates: [ 0.132799690000000, 0.982419115000000, 0.251657440000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 31 coordinates: [ 0.132799690000000, 0.482419115000000, 0.751657440000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 32 coordinates: [ 0.132799690000000, 0.982419115000000, 0.751657440000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 33 coordinates: [ 0.867200310000000, 0.482419115000000, 0.251657440000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 34 coordinates: [ 0.867200310000000, 0.982419115000000, 0.251657440000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 35 coordinates: [ 0.867200310000000, 0.482419115000000, 0.751657440000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 36 coordinates: [ 0.867200310000000, 0.982419115000000, 0.751657440000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 37 coordinates: [ 0.132799690000000, 0.017580885000000, 0.001657440000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 38 coordinates: [ 0.132799690000000, 0.517580885000000, 0.001657440000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 39 coordinates: [ 0.132799690000000, 0.017580885000000, 0.501657440000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 40 coordinates: [ 0.132799690000000, 0.517580885000000, 0.501657440000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 41 coordinates: [ 0.500000000000000, 0.063043100000000, 0.439014135000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 42 coordinates: [ 0.500000000000000, 0.563043100000000, 0.439014135000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 43 coordinates: [ 0.500000000000000, 0.063043100000000, 0.939014135000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 44 coordinates: [ 0.500000000000000, 0.563043100000000, 0.939014135000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 45 coordinates: [ 0.500000000000000, 0.436956900000000, 0.189014135000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 46 coordinates: [ 0.500000000000000, 0.936956900000000, 0.189014135000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 47 coordinates: [ 0.500000000000000, 0.436956900000000, 0.689014135000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 48 coordinates: [ 0.500000000000000, 0.936956900000000, 0.689014135000000 ] mass: 15.999400 reduced_to: 21 - symbol: K # 49 coordinates: [ 0.837547810000000, 0.180807820000000, 0.367821565000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 50 coordinates: [ 0.837547810000000, 0.680807820000000, 0.367821565000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 51 coordinates: [ 0.837547810000000, 0.180807820000000, 0.867821565000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 52 coordinates: [ 0.837547810000000, 0.680807820000000, 0.867821565000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 53 coordinates: [ 0.837547810000000, 0.319192180000000, 0.117821565000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 54 coordinates: [ 0.837547810000000, 0.819192180000000, 0.117821565000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 55 coordinates: [ 0.837547810000000, 0.319192180000000, 0.617821565000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 56 coordinates: [ 0.837547810000000, 0.819192180000000, 0.617821565000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 57 coordinates: [ 0.162452190000000, 0.319192180000000, 0.117821565000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 58 coordinates: [ 0.162452190000000, 0.819192180000000, 0.117821565000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 59 coordinates: [ 0.162452190000000, 0.319192180000000, 0.617821565000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 60 coordinates: [ 0.162452190000000, 0.819192180000000, 0.617821565000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 61 coordinates: [ 0.162452190000000, 0.180807820000000, 0.367821565000000 ] mass: 39.098300 reduced_to: 61 - symbol: K # 62 coordinates: [ 0.162452190000000, 0.680807820000000, 0.367821565000000 ] mass: 39.098300 reduced_to: 61 - symbol: K # 63 coordinates: [ 0.162452190000000, 0.180807820000000, 0.867821565000000 ] mass: 39.098300 reduced_to: 61 - symbol: K # 64 coordinates: [ 0.162452190000000, 0.680807820000000, 0.867821565000000 ] mass: 39.098300 reduced_to: 61 - symbol: K # 65 coordinates: [ 0.337547810000000, 0.430807820000000, 0.367821565000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 66 coordinates: [ 0.337547810000000, 0.930807820000000, 0.367821565000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 67 coordinates: [ 0.337547810000000, 0.430807820000000, 0.867821565000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 68 coordinates: [ 0.337547810000000, 0.930807820000000, 0.867821565000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 69 coordinates: [ 0.337547810000000, 0.069192180000000, 0.117821565000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 70 coordinates: [ 0.337547810000000, 0.569192180000000, 0.117821565000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 71 coordinates: [ 0.337547810000000, 0.069192180000000, 0.617821565000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 72 coordinates: [ 0.337547810000000, 0.569192180000000, 0.617821565000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 73 coordinates: [ 0.662452190000000, 0.069192180000000, 0.117821565000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 74 coordinates: [ 0.662452190000000, 0.569192180000000, 0.117821565000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 75 coordinates: [ 0.662452190000000, 0.069192180000000, 0.617821565000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 76 coordinates: [ 0.662452190000000, 0.569192180000000, 0.617821565000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 77 coordinates: [ 0.662452190000000, 0.430807820000000, 0.367821565000000 ] mass: 39.098300 reduced_to: 61 - symbol: K # 78 coordinates: [ 0.662452190000000, 0.930807820000000, 0.367821565000000 ] mass: 39.098300 reduced_to: 61 - symbol: K # 79 coordinates: [ 0.662452190000000, 0.430807820000000, 0.867821565000000 ] mass: 39.098300 reduced_to: 61 - symbol: K # 80 coordinates: [ 0.662452190000000, 0.930807820000000, 0.867821565000000 ] mass: 39.098300 reduced_to: 61 - symbol: Pb # 81 coordinates: [ 0.000000000000000, 0.049289490000000, 0.134527865000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 82 coordinates: [ 0.000000000000000, 0.549289490000000, 0.134527865000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 83 coordinates: [ 0.000000000000000, 0.049289490000000, 0.634527865000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 84 coordinates: [ 0.000000000000000, 0.549289490000000, 0.634527865000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 85 coordinates: [ 0.000000000000000, 0.450710510000000, 0.384527865000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 86 coordinates: [ 0.000000000000000, 0.950710510000000, 0.384527865000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 87 coordinates: [ 0.000000000000000, 0.450710510000000, 0.884527865000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 88 coordinates: [ 0.000000000000000, 0.950710510000000, 0.884527865000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 89 coordinates: [ 0.500000000000000, 0.299289490000000, 0.134527865000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 90 coordinates: [ 0.500000000000000, 0.799289490000000, 0.134527865000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 91 coordinates: [ 0.500000000000000, 0.299289490000000, 0.634527865000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 92 coordinates: [ 0.500000000000000, 0.799289490000000, 0.634527865000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 93 coordinates: [ 0.500000000000000, 0.200710510000000, 0.384527865000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 94 coordinates: [ 0.500000000000000, 0.700710510000000, 0.384527865000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 95 coordinates: [ 0.500000000000000, 0.200710510000000, 0.884527865000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 96 coordinates: [ 0.500000000000000, 0.700710510000000, 0.884527865000000 ] mass: 207.200000 reduced_to: 85born_effective_charge:- # 1 (O) - [ -1.649295360000000, 0.128730730000000, -0.061412290000000 ] - [ 0.140645350000000, -1.442196600000000, -0.320339000000000 ] - [ -0.058394720000000, -0.499186260000000, -2.569922560000000 ]- # 2 (O) - [ -1.649295360000000, 0.128730730000000, 0.061412290000000 ] - [ 0.140645350000000, -1.442196600000000, 0.320339000000000 ] - [ 0.058394720000000, 0.499186260000000, -2.569922560000000 ]- # 3 (O) - [ -1.649295360000000, -0.128730730000000, -0.061412290000000 ] - [ -0.140645350000000, -1.442196600000000, 0.320339000000000 ] - [ -0.058394720000000, 0.499186260000000, -2.569922560000000 ]- # 4 (O) - [ -1.649295360000000, -0.128730730000000, 0.061412290000000 ] - [ -0.140645350000000, -1.442196600000000, -0.320339000000000 ] - [ 0.058394720000000, -0.499186260000000, -2.569922560000000 ]- # 5 (O) - [ -1.372596590000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.296745310000000, 0.155289110000000 ] - [ -0.000000000000000, -0.115776380000000, -1.582488620000000 ]- # 6 (O) - [ -1.372596590000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -2.296745310000000, -0.155289110000000 ] - [ 0.000000000000000, 0.115776380000000, -1.582488620000000 ]- # 7 (K) - [ 1.295507980000000, -0.161314280000000, -0.009800620000000 ] - [ -0.047174090000000, 1.184255280000000, 0.123011170000000 ] - [ -0.107075960000000, -0.029973160000000, 1.109796930000000 ]- # 8 (K) - [ 1.295507980000000, 0.161314280000000, -0.009800620000000 ] - [ 0.047174090000000, 1.184255280000000, -0.123011170000000 ] - [ -0.107075960000000, 0.029973160000000, 1.109796930000000 ]- # 9 (K) - [ 1.295507980000000, -0.161314280000000, 0.009800620000000 ] - [ -0.047174090000000, 1.184255280000000, -0.123011170000000 ] - [ 0.107075960000000, 0.029973160000000, 1.109796930000000 ]- # 10 (K) - [ 1.295507980000000, 0.161314280000000, 0.009800620000000 ] - [ 0.047174090000000, 1.184255280000000, 0.123011170000000 ] - [ 0.107075960000000, -0.029973160000000, 1.109796930000000 ]- # 11 (Pb) - [ 2.080171360000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.812627960000000, 0.085587760000000 ] - [ -0.000000000000000, -0.459018830000000, 4.502739890000000 ]- # 12 (Pb) - [ 2.080171360000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.812627960000000, -0.085587760000000 ] - [ 0.000000000000000, 0.459018830000000, 4.502739890000000 ]dielectric_constant: - [ 3.270254220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.499107790000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.634023610000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1058275200000000, 0.0107752400000000, -0.0056713500000000 ] - [ -0.0011450500000000, -0.0015422800000000, -0.0008963700000000 ] - [ -0.0011354300000000, -0.0014841300000000, -0.0009014900000000 ] - [ -0.0011156800000000, -0.0014505800000000, -0.0009670200000000 ] - [ 0.0007647900000000, 0.0000229100000000, 0.0021998600000000 ] - [ 0.0010311200000000, 0.0015231100000000, -0.0009412400000000 ] - [ 0.0007678800000000, 0.0024545700000000, -0.0042269700000000 ] - [ 0.0010306800000000, 0.0013139700000000, -0.0008984100000000 ] - [ -0.0055033800000000, 0.0012712700000000, -0.0023923700000000 ] - [ -0.0011423000000000, 0.0014176800000000, -0.0009872400000000 ] - [ -0.0054939500000000, 0.0021155800000000, 0.0013436400000000 ] - [ -0.0011426800000000, 0.0012808800000000, -0.0008943500000000 ] - [ 0.0231503800000000, -0.0022981900000000, -0.0008238500000000 ] - [ 0.0009929700000000, -0.0015824800000000, -0.0009023400000000 ] - [ 0.0009514700000000, -0.0012338700000000, -0.0008459500000000 ] - [ 0.0010691300000000, -0.0014524400000000, -0.0009572200000000 ] - [ 0.0002465900000000, -0.0004920300000000, -0.0009036400000000 ] - [ 0.0000518400000000, -0.0006216700000000, -0.0007525500000000 ] - [ 0.0039165300000000, -0.0015344700000000, 0.0002197500000000 ] - [ 0.0001841500000000, -0.0004864800000000, -0.0006328000000000 ] - [ 0.0019711500000000, 0.0018003600000000, -0.0013355500000000 ] - [ 0.0001904100000000, 0.0003335000000000, -0.0008438800000000 ] - [ 0.0009496300000000, 0.0007551400000000, 0.0000314000000000 ] - [ 0.0000958200000000, 0.0004342500000000, -0.0006109400000000 ] - [ 0.0001904600000000, -0.0017182200000000, -0.0007318600000000 ] - [ 0.0001905800000000, -0.0014373400000000, -0.0011381100000000 ] - [ -0.0007037700000000, -0.0014604700000000, -0.0009103900000000 ] - [ -0.0007047000000000, -0.0013931600000000, -0.0008512800000000 ] - [ 0.0013851300000000, 0.0003127400000000, -0.0020805100000000 ] - [ 0.0010020000000000, 0.0017286300000000, -0.0013769900000000 ] - [ 0.0013889300000000, 0.0009394000000000, -0.0002324800000000 ] - [ 0.0009995000000000, 0.0018801800000000, -0.0005529200000000 ] - [ -0.0001903900000000, 0.0017389700000000, -0.0008652900000000 ] - [ -0.0004786400000000, 0.0015736600000000, -0.0010286400000000 ] - [ -0.0001886900000000, 0.0013546800000000, -0.0006832000000000 ] - [ -0.0004795600000000, 0.0013800700000000, -0.0010048700000000 ] - [ 0.0020481800000000, 0.0001792300000000, -0.0009753200000000 ] - [ 0.0020503100000000, -0.0029516600000000, -0.0010180800000000 ] - [ 0.0008495000000000, -0.0014458300000000, -0.0009188000000000 ] - [ 0.0008488000000000, -0.0014671400000000, -0.0009526200000000 ] - [ -0.0003654600000000, -0.0009314200000000, -0.0005889500000000 ] - [ -0.0000816600000000, -0.0002805300000000, -0.0003857300000000 ] - [ -0.0021702500000000, -0.0047352600000000, -0.0008815200000000 ] - [ -0.0007350500000000, -0.0006478800000000, -0.0008372300000000 ] - [ -0.0018546700000000, 0.0024503900000000, 0.0007326000000000 ] - [ -0.0004963900000000, 0.0005324300000000, -0.0004964600000000 ] - [ -0.0008160900000000, 0.0012644900000000, -0.0004542200000000 ] - [ -0.0000900600000000, 0.0002445800000000, -0.0008976800000000 ] - [ 0.0000718000000000, 0.0003744500000000, 0.0000869600000000 ] - [ 0.0003952800000000, 0.0002678700000000, 0.0002019200000000 ] - [ -0.0014979600000000, 0.0007766500000000, 0.0009785200000000 ] - [ 0.0003647800000000, 0.0003237100000000, 0.0001474700000000 ] - [ -0.0019076400000000, -0.0007771700000000, -0.0006232500000000 ] - [ 0.0003682500000000, -0.0002161300000000, 0.0001591000000000 ] - [ 0.0001054500000000, -0.0004056800000000, 0.0002404500000000 ] - [ 0.0004205700000000, -0.0002253300000000, 0.0001737800000000 ] - [ 0.0043620800000000, -0.0016880900000000, -0.0020206400000000 ] - [ -0.0004253900000000, -0.0003159300000000, 0.0002002200000000 ] - [ -0.0003359400000000, -0.0003206900000000, -0.0002418600000000 ] - [ -0.0004391700000000, -0.0002466700000000, 0.0001523200000000 ] - [ -0.0002863500000000, 0.0000875800000000, 0.0007139900000000 ] - [ -0.0004220600000000, 0.0003414600000000, 0.0002385100000000 ] - [ -0.0013859100000000, -0.0009651500000000, -0.0021005800000000 ] - [ -0.0004513500000000, 0.0004740200000000, 0.0001112700000000 ] - [ 0.0012428300000000, 0.0002291000000000, 0.0002156800000000 ] - [ 0.0007464300000000, 0.0002680300000000, 0.0002823700000000 ] - [ 0.0025264500000000, 0.0009252400000000, -0.0004816800000000 ] - [ 0.0012325400000000, 0.0002861700000000, 0.0001588100000000 ] - [ 0.0024414700000000, -0.0020482500000000, 0.0009935800000000 ] - [ 0.0012551800000000, 0.0002512600000000, 0.0006215800000000 ] - [ 0.0009460400000000, -0.0001242100000000, 0.0002175400000000 ] - [ 0.0007890000000000, -0.0001952200000000, -0.0000111100000000 ] - [ -0.0009750700000000, 0.0010574400000000, -0.0006757100000000 ] - [ -0.0009481500000000, -0.0008625800000000, 0.0002447200000000 ] - [ -0.0008139500000000, 0.0000177900000000, 0.0004393600000000 ] - [ -0.0007369600000000, -0.0003477700000000, 0.0001811800000000 ] - [ -0.0010077000000000, -0.0000332600000000, -0.0002733500000000 ] - [ -0.0007146200000000, 0.0003902000000000, 0.0001549300000000 ] - [ -0.0010047900000000, -0.0013725100000000, 0.0012058000000000 ] - [ -0.0010516400000000, 0.0007930300000000, 0.0003290900000000 ] - [ -0.0013201000000000, -0.0014718000000000, 0.0025893300000000 ] - [ -0.0012782300000000, 0.0003386900000000, 0.0028124300000000 ] - [ -0.0003905500000000, -0.0006172900000000, 0.0018718300000000 ] - [ -0.0003910000000000, -0.0000222100000000, 0.0017437800000000 ] - [ -0.0007477200000000, 0.0001997800000000, 0.0028406600000000 ] - [ -0.0002173700000000, 0.0002677900000000, 0.0025028000000000 ] - [ -0.0017319100000000, 0.0019488400000000, 0.0011707900000000 ] - [ -0.0009313100000000, -0.0001110400000000, 0.0017070700000000 ] - [ 0.0438350800000000, 0.0082162100000000, 0.0267876100000000 ] - [ 0.0000789700000000, -0.0000875400000000, 0.0021277500000000 ] - [ 0.0016418400000000, -0.0012884600000000, 0.0030932700000000 ] - [ 0.0000511600000000, 0.0000694000000000, 0.0022065400000000 ] - [ 0.0015269000000000, 0.0009654700000000, 0.0007451900000000 ] - [ 0.0000588000000000, -0.0000498500000000, 0.0022505500000000 ] - [ 0.0404054800000000, -0.0139674700000000, -0.0159043900000000 ] - [ 0.0000898600000000, 0.0004597700000000, 0.0021553000000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1020915600000000, -0.0133795300000000, 0.0033308400000000 ] - [ -0.0007722300000000, -0.0013271900000000, -0.0009707100000000 ] - [ -0.0007860000000000, -0.0013890400000000, -0.0009687400000000 ] - [ -0.0007998300000000, -0.0014203900000000, -0.0009016200000000 ] - [ 0.0011251700000000, 0.0028545200000000, -0.0040597000000000 ] - [ 0.0008868700000000, 0.0013459800000000, -0.0009248200000000 ] - [ 0.0011281200000000, 0.0004115500000000, 0.0023598400000000 ] - [ 0.0008863400000000, 0.0015555900000000, -0.0009672500000000 ] - [ 0.0035755900000000, 0.0016033500000000, 0.0004585500000000 ] - [ -0.0007731600000000, 0.0014514000000000, -0.0008802400000000 ] - [ 0.0035847700000000, 0.0007695000000000, -0.0031683000000000 ] - [ -0.0007739200000000, 0.0015885800000000, -0.0009735600000000 ] - [ -0.0206995300000000, -0.0005710100000000, -0.0010423700000000 ] - [ 0.0009222700000000, -0.0012873100000000, -0.0009633400000000 ] - [ 0.0009610600000000, -0.0016345500000000, -0.0010192600000000 ] - [ 0.0008494400000000, -0.0014180100000000, -0.0009095900000000 ] - [ -0.0002457400000000, -0.0007609000000000, -0.0004377300000000 ] - [ -0.0000524500000000, -0.0006286500000000, -0.0005916700000000 ] - [ -0.0039321100000000, 0.0002962300000000, -0.0015790600000000 ] - [ -0.0001844700000000, -0.0007664000000000, -0.0007134900000000 ] - [ -0.0019776100000000, -0.0005670400000000, 0.0000001300000000 ] - [ -0.0001911700000000, 0.0009214100000000, -0.0004991600000000 ] - [ -0.0009522200000000, 0.0004944900000000, -0.0013877800000000 ] - [ -0.0000960000000000, 0.0008184800000000, -0.0007355000000000 ] - [ -0.0021114200000000, -0.0011574300000000, -0.0011376100000000 ] - [ -0.0021111800000000, -0.0014241700000000, -0.0007273200000000 ] - [ -0.0012153100000000, -0.0014105600000000, -0.0009580700000000 ] - [ -0.0012160700000000, -0.0014760800000000, -0.0010166700000000 ] - [ 0.0005333900000000, 0.0025680400000000, 0.0002246900000000 ] - [ 0.0009212500000000, 0.0011385400000000, -0.0004850400000000 ] - [ 0.0005372700000000, 0.0019327500000000, -0.0016374000000000 ] - [ 0.0009187000000000, 0.0009853000000000, -0.0013178100000000 ] - [ -0.0017319100000000, 0.0011340800000000, -0.0009977200000000 ] - [ -0.0014412000000000, 0.0012915200000000, -0.0008347000000000 ] - [ -0.0017300900000000, 0.0015191100000000, -0.0011915900000000 ] - [ -0.0014418800000000, 0.0014872800000000, -0.0008656800000000 ] - [ -0.0001303300000000, -0.0030604300000000, -0.0008887500000000 ] - [ -0.0001287200000000, 0.0000931800000000, -0.0008497400000000 ] - [ 0.0010724000000000, -0.0014230300000000, -0.0009485800000000 ] - [ 0.0010717600000000, -0.0014025500000000, -0.0009117500000000 ] - [ 0.0003606500000000, -0.0003157800000000, -0.0007578900000000 ] - [ 0.0000818000000000, -0.0009755700000000, -0.0009623100000000 ] - [ 0.0021438300000000, 0.0034768500000000, -0.0004522200000000 ] - [ 0.0007313500000000, -0.0006086500000000, -0.0005066200000000 ] - [ 0.0018350900000000, -0.0012090000000000, -0.0020814200000000 ] - [ 0.0004941800000000, 0.0007220300000000, -0.0008491200000000 ] - [ 0.0008096500000000, -0.0000204300000000, -0.0008892500000000 ] - [ 0.0000901700000000, 0.0010091400000000, -0.0004467000000000 ] - [ 0.0010622100000000, 0.0001394000000000, 0.0002568100000000 ] - [ 0.0007367300000000, 0.0002454000000000, 0.0001440600000000 ] - [ 0.0026284800000000, -0.0002561600000000, -0.0006223700000000 ] - [ 0.0007673400000000, 0.0001886500000000, 0.0001994100000000 ] - [ 0.0030413000000000, 0.0002594900000000, 0.0009600100000000 ] - [ 0.0007638000000000, -0.0002970400000000, 0.0001869600000000 ] - [ 0.0010281100000000, -0.0001078200000000, 0.0001084400000000 ] - [ 0.0007110800000000, -0.0002881000000000, 0.0001727400000000 ] - [ -0.0057916100000000, 0.0012872800000000, 0.0025799200000000 ] - [ -0.0007067700000000, -0.0001977200000000, 0.0001456900000000 ] - [ -0.0008022500000000, -0.0001916100000000, 0.0005900100000000 ] - [ -0.0006924800000000, -0.0002668700000000, 0.0001943000000000 ] - [ -0.0008524000000000, 0.0004272300000000, -0.0003717100000000 ] - [ -0.0007098200000000, 0.0001715800000000, 0.0001072600000000 ] - [ 0.0001878600000000, 0.0014488400000000, 0.0024119000000000 ] - [ -0.0006810400000000, 0.0000392400000000, 0.0002357900000000 ] - [ -0.0001204500000000, 0.0002881500000000, 0.0001319700000000 ] - [ 0.0003810500000000, 0.0002436700000000, 0.0000641800000000 ] - [ -0.0014069800000000, -0.0004158700000000, 0.0008333400000000 ] - [ -0.0001084200000000, 0.0002253000000000, 0.0001866000000000 ] - [ -0.0013294600000000, 0.0015194400000000, -0.0006439100000000 ] - [ -0.0001340500000000, -0.0007601200000000, -0.0002753100000000 ] - [ 0.0001805100000000, -0.0003945900000000, 0.0001285600000000 ] - [ 0.0003381200000000, -0.0003169300000000, 0.0003567700000000 ] - [ -0.0001443100000000, -0.0015654400000000, 0.0010198700000000 ] - [ -0.0001749400000000, 0.0003499100000000, 0.0000986800000000 ] - [ -0.0003122200000000, -0.0005324700000000, -0.0000923400000000 ] - [ -0.0003902800000000, -0.0001654800000000, 0.0001658100000000 ] - [ -0.0001158500000000, 0.0005466900000000, 0.0006213200000000 ] - [ -0.0004126100000000, 0.0001229800000000, 0.0001908500000000 ] - [ -0.0001142700000000, 0.0018785700000000, -0.0008529000000000 ] - [ -0.0000739200000000, -0.0002800000000000, 0.0000169100000000 ] - [ 0.0013221200000000, 0.0009142500000000, 0.0017892200000000 ] - [ 0.0012818200000000, -0.0009257700000000, 0.0015684300000000 ] - [ 0.0003908000000000, 0.0000450800000000, 0.0025203900000000 ] - [ 0.0003898200000000, -0.0005560300000000, 0.0026454700000000 ] - [ 0.0007499500000000, 0.0003762600000000, 0.0015337000000000 ] - [ 0.0002157600000000, 0.0003094100000000, 0.0018798400000000 ] - [ 0.0017353600000000, -0.0013978500000000, 0.0032293800000000 ] - [ 0.0009329700000000, 0.0006937700000000, 0.0026828400000000 ] - [ -0.0429036100000000, -0.0084223700000000, -0.0210484000000000 ] - [ -0.0000795100000000, -0.0004922700000000, 0.0022566600000000 ] - [ -0.0016108400000000, 0.0007231300000000, 0.0012776400000000 ] - [ -0.0000511000000000, -0.0006475500000000, 0.0021806200000000 ] - [ -0.0014885800000000, -0.0003971200000000, 0.0036614900000000 ] - [ -0.0000591300000000, 0.0006315600000000, 0.0021358400000000 ] - [ -0.0396061700000000, 0.0138449500000000, 0.0192422600000000 ] - [ -0.0000902500000000, 0.0001197400000000, 0.0022288200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0110532000000000, -0.0368730100000000, -0.0263527200000000 ] - [ -0.0010671000000000, -0.0003442400000000, -0.0007911300000000 ] - [ -0.0010045200000000, -0.0017669800000000, 0.0002427800000000 ] - [ -0.0009724500000000, -0.0009544300000000, -0.0007243600000000 ] - [ 0.0019701700000000, -0.0002987000000000, -0.0003190800000000 ] - [ 0.0008389000000000, 0.0021588400000000, -0.0010568100000000 ] - [ -0.0004659600000000, -0.0003131100000000, 0.0002002300000000 ] - [ 0.0010473100000000, 0.0021603100000000, -0.0012329600000000 ] - [ -0.0016341600000000, -0.0023508000000000, -0.0010796500000000 ] - [ -0.0008039700000000, 0.0022081400000000, -0.0009883700000000 ] - [ -0.0007942600000000, -0.0023523000000000, 0.0035251700000000 ] - [ -0.0009412900000000, 0.0022100900000000, -0.0012211300000000 ] - [ 0.0017764900000000, -0.0093788200000000, -0.0040090000000000 ] - [ 0.0011046500000000, -0.0003420400000000, -0.0007574900000000 ] - [ 0.0007557700000000, -0.0018684800000000, -0.0006464400000000 ] - [ 0.0009771800000000, -0.0009844000000000, -0.0007201400000000 ] - [ -0.0000312400000000, -0.0011374700000000, -0.0004230300000000 ] - [ 0.0000240800000000, -0.0001312300000000, -0.0007047500000000 ] - [ -0.0006033500000000, -0.0017165000000000, -0.0011641400000000 ] - [ 0.0000543300000000, 0.0001785000000000, -0.0006891900000000 ] - [ -0.0000232700000000, -0.0004908500000000, -0.0008529100000000 ] - [ -0.0000891600000000, 0.0013217800000000, -0.0005370200000000 ] - [ 0.0003875800000000, 0.0002974200000000, -0.0002237400000000 ] - [ -0.0000709300000000, 0.0011927100000000, -0.0007045000000000 ] - [ -0.0009641600000000, -0.0014667000000000, -0.0010899000000000 ] - [ -0.0012375700000000, -0.0014713200000000, -0.0010728700000000 ] - [ -0.0009144000000000, -0.0013710300000000, -0.0007824500000000 ] - [ -0.0009805000000000, -0.0013725500000000, -0.0008454200000000 ] - [ 0.0004568300000000, 0.0017060500000000, -0.0002787000000000 ] - [ 0.0014010000000000, 0.0016895000000000, -0.0014787400000000 ] - [ -0.0001776100000000, 0.0017092400000000, -0.0018544700000000 ] - [ 0.0012496100000000, 0.0016894400000000, -0.0005028400000000 ] - [ -0.0008730100000000, 0.0014050800000000, -0.0007744400000000 ] - [ -0.0009016700000000, 0.0015025600000000, -0.0010959700000000 ] - [ -0.0012592700000000, 0.0014057100000000, -0.0011500900000000 ] - [ -0.0010969500000000, 0.0015026700000000, -0.0006942100000000 ] - [ 0.0024724200000000, -0.0004619700000000, -0.0009215900000000 ] - [ -0.0006703300000000, -0.0004588800000000, -0.0007805900000000 ] - [ 0.0009890500000000, -0.0013973300000000, -0.0007924100000000 ] - [ 0.0009660600000000, -0.0014006800000000, -0.0009123800000000 ] - [ -0.0000176000000000, -0.0009283100000000, -0.0004352400000000 ] - [ 0.0000047700000000, 0.0001861900000000, -0.0001858500000000 ] - [ -0.0050757000000000, 0.0051410300000000, 0.0023816400000000 ] - [ 0.0008757200000000, 0.0017121500000000, -0.0012188900000000 ] - [ 0.0030240000000000, 0.0018871700000000, 0.0029731900000000 ] - [ -0.0005126800000000, 0.0022760800000000, -0.0012759900000000 ] - [ 0.0005182900000000, -0.0007241100000000, -0.0018361800000000 ] - [ -0.0000143500000000, 0.0015746500000000, 0.0000432200000000 ] - [ 0.0005997200000000, 0.0005035400000000, 0.0001944300000000 ] - [ 0.0005627000000000, -0.0000211600000000, 0.0000751400000000 ] - [ 0.0008443200000000, 0.0007520700000000, 0.0002574200000000 ] - [ 0.0005565800000000, -0.0001356600000000, 0.0002010200000000 ] - [ 0.0005426100000000, 0.0001708200000000, 0.0001330700000000 ] - [ 0.0005948100000000, -0.0006513600000000, 0.0002924800000000 ] - [ 0.0006365300000000, 0.0000817500000000, 0.0001114300000000 ] - [ 0.0005770200000000, -0.0005371900000000, 0.0001337300000000 ] - [ -0.0019645500000000, 0.0025022800000000, 0.0014158800000000 ] - [ -0.0006319600000000, -0.0007936600000000, 0.0002880700000000 ] - [ -0.0008125900000000, 0.0003431300000000, 0.0000771200000000 ] - [ -0.0005762800000000, -0.0005658300000000, 0.0001430300000000 ] - [ -0.0006231500000000, 0.0006281200000000, 0.0001548400000000 ] - [ -0.0005529300000000, -0.0000565600000000, 0.0000654700000000 ] - [ -0.0014658200000000, 0.0019313500000000, -0.0001399800000000 ] - [ -0.0004493400000000, -0.0003294800000000, 0.0002150900000000 ] - [ 0.0009458300000000, 0.0004755300000000, -0.0007180400000000 ] - [ 0.0005988000000000, 0.0000189800000000, 0.0003992700000000 ] - [ 0.0002729400000000, 0.0041186300000000, -0.0005946100000000 ] - [ -0.0000741200000000, -0.0010389800000000, -0.0003701300000000 ] - [ -0.0000133400000000, -0.0017583900000000, 0.0023366100000000 ] - [ 0.0010344800000000, -0.0021926300000000, -0.0002689400000000 ] - [ 0.0005004100000000, -0.0005145800000000, -0.0004015200000000 ] - [ 0.0004708900000000, -0.0004872900000000, 0.0004613100000000 ] - [ 0.0004691600000000, -0.0001074000000000, 0.0011124100000000 ] - [ -0.0011520800000000, -0.0010088400000000, 0.0003707200000000 ] - [ -0.0004237900000000, -0.0002746700000000, -0.0002591400000000 ] - [ -0.0005240900000000, -0.0003472900000000, 0.0001674100000000 ] - [ -0.0010061700000000, 0.0005434200000000, -0.0005051100000000 ] - [ -0.0005696300000000, 0.0001132400000000, 0.0002579900000000 ] - [ -0.0016278200000000, 0.0002554800000000, 0.0008607800000000 ] - [ 0.0000328400000000, -0.0006119600000000, -0.0001667600000000 ] - [ -0.0007901100000000, 0.0002092100000000, 0.0032052900000000 ] - [ 0.0006981700000000, -0.0010085500000000, 0.0015774400000000 ] - [ -0.0001764700000000, -0.0001621500000000, 0.0016403900000000 ] - [ 0.0003063300000000, -0.0008963100000000, 0.0026067400000000 ] - [ 0.0002680000000000, 0.0007788200000000, 0.0015044800000000 ] - [ -0.0001717300000000, -0.0001756800000000, 0.0024498400000000 ] - [ 0.0011586100000000, 0.0007436200000000, 0.0028268400000000 ] - [ -0.0004540900000000, -0.0006092300000000, 0.0017608800000000 ] - [ 0.0029087400000000, 0.0156178000000000, 0.0087030200000000 ] - [ -0.0000364700000000, -0.0022245500000000, 0.0022267300000000 ] - [ 0.0016648300000000, 0.0024145700000000, 0.0004616100000000 ] - [ -0.0000266300000000, -0.0014601700000000, 0.0020675100000000 ] - [ -0.0001269700000000, 0.0006767400000000, 0.0010885500000000 ] - [ -0.0000280200000000, -0.0008517600000000, 0.0020545200000000 ] - [ -0.0106583000000000, 0.0231103000000000, 0.0128448200000000 ] - [ -0.0000578200000000, -0.0019271200000000, 0.0024924300000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0131015400000000, 0.0340403500000000, 0.0250942200000000 ] - [ -0.0008513800000000, -0.0025238800000000, -0.0010782300000000 ] - [ -0.0009092400000000, -0.0011081700000000, -0.0021199100000000 ] - [ -0.0009436800000000, -0.0019135700000000, -0.0011411200000000 ] - [ -0.0000739100000000, 0.0031856500000000, -0.0015692800000000 ] - [ 0.0010812600000000, 0.0007087200000000, -0.0008061100000000 ] - [ 0.0023666300000000, 0.0031711700000000, -0.0020350700000000 ] - [ 0.0008708400000000, 0.0007103600000000, -0.0006370700000000 ] - [ -0.0002883000000000, 0.0052403300000000, -0.0008362200000000 ] - [ -0.0011128300000000, 0.0006605100000000, -0.0008759500000000 ] - [ -0.0011258500000000, 0.0052390600000000, -0.0053920300000000 ] - [ -0.0009756400000000, 0.0006621700000000, -0.0006499800000000 ] - [ 0.0000480300000000, 0.0065160300000000, 0.0021525800000000 ] - [ 0.0008112000000000, -0.0025277600000000, -0.0011099500000000 ] - [ 0.0011560400000000, -0.0010041800000000, -0.0012220600000000 ] - [ 0.0009419700000000, -0.0018825400000000, -0.0011434900000000 ] - [ 0.0000310500000000, -0.0001194500000000, -0.0009184000000000 ] - [ -0.0000258600000000, -0.0011189900000000, -0.0006361800000000 ] - [ 0.0005994000000000, 0.0004556300000000, -0.0001756000000000 ] - [ -0.0000547400000000, -0.0014310800000000, -0.0006538500000000 ] - [ 0.0000217600000000, 0.0017480200000000, -0.0004867200000000 ] - [ 0.0000875200000000, -0.0000689900000000, -0.0008038100000000 ] - [ -0.0003904800000000, 0.0009575700000000, -0.0011179700000000 ] - [ 0.0000696500000000, 0.0000617500000000, -0.0006398100000000 ] - [ -0.0009513500000000, -0.0013974100000000, -0.0007771000000000 ] - [ -0.0006773600000000, -0.0014018600000000, -0.0007938800000000 ] - [ -0.0009974100000000, -0.0014965600000000, -0.0010833500000000 ] - [ -0.0009318100000000, -0.0014978200000000, -0.0010223300000000 ] - [ 0.0014511400000000, 0.0011584300000000, -0.0015818000000000 ] - [ 0.0005060400000000, 0.0011823700000000, -0.0003820100000000 ] - [ 0.0020784500000000, 0.0011612700000000, -0.0000167800000000 ] - [ 0.0006592800000000, 0.0011821600000000, -0.0013658900000000 ] - [ -0.0010386800000000, 0.0014604500000000, -0.0010912400000000 ] - [ -0.0010090700000000, 0.0013697100000000, -0.0007703700000000 ] - [ -0.0006551400000000, 0.0014608300000000, -0.0007174400000000 ] - [ -0.0008149500000000, 0.0013701400000000, -0.0011752500000000 ] - [ -0.0005729700000000, -0.0024103600000000, -0.0009450600000000 ] - [ 0.0025702200000000, -0.0024070400000000, -0.0010824000000000 ] - [ 0.0009242000000000, -0.0014676400000000, -0.0010711500000000 ] - [ 0.0009442200000000, -0.0014706700000000, -0.0009543200000000 ] - [ 0.0000167500000000, -0.0003141900000000, -0.0009095700000000 ] - [ -0.0000037500000000, -0.0014431800000000, -0.0011547700000000 ] - [ 0.0051510700000000, -0.0064774800000000, -0.0037685200000000 ] - [ -0.0008678500000000, -0.0029542400000000, -0.0001267600000000 ] - [ -0.0029942500000000, -0.0006263300000000, -0.0042746900000000 ] - [ 0.0005180900000000, -0.0010241900000000, -0.0000609100000000 ] - [ -0.0005114500000000, 0.0019691900000000, 0.0004863900000000 ] - [ 0.0000155300000000, -0.0003174800000000, -0.0013887300000000 ] - [ 0.0005331000000000, 0.0000055400000000, 0.0001525800000000 ] - [ 0.0005674700000000, 0.0005323900000000, 0.0002713100000000 ] - [ 0.0002924100000000, -0.0002470800000000, 0.0000848300000000 ] - [ 0.0005722600000000, 0.0006476800000000, 0.0001450000000000 ] - [ 0.0005966700000000, -0.0006759600000000, 0.0002174200000000 ] - [ 0.0005347900000000, 0.0001409000000000, 0.0000523000000000 ] - [ 0.0004953900000000, -0.0005891900000000, 0.0002346300000000 ] - [ 0.0005522500000000, 0.0000263100000000, 0.0002133800000000 ] - [ 0.0008132400000000, -0.0030145600000000, -0.0010553800000000 ] - [ -0.0004970400000000, 0.0002839900000000, 0.0000565200000000 ] - [ -0.0003191900000000, -0.0008499100000000, 0.0002708600000000 ] - [ -0.0005524400000000, 0.0000546800000000, 0.0002037900000000 ] - [ -0.0005110800000000, -0.0001194400000000, 0.0001915000000000 ] - [ -0.0005763900000000, 0.0005679500000000, 0.0002807300000000 ] - [ 0.0003150300000000, -0.0014356800000000, 0.0004697900000000 ] - [ -0.0006787400000000, 0.0008396100000000, 0.0001313000000000 ] - [ 0.0001828800000000, 0.0000417600000000, 0.0010623300000000 ] - [ 0.0005303000000000, 0.0004895800000000, -0.0000556600000000 ] - [ 0.0008270800000000, -0.0034088800000000, 0.0007901600000000 ] - [ 0.0012064500000000, 0.0015538900000000, 0.0007199700000000 ] - [ 0.0011416400000000, 0.0011793300000000, -0.0019699200000000 ] - [ 0.0000973500000000, 0.0016694100000000, 0.0006066500000000 ] - [ 0.0006281100000000, -0.0000005700000000, 0.0007503500000000 ] - [ 0.0006583000000000, -0.0000223800000000, -0.0001115100000000 ] - [ -0.0016068700000000, -0.0004107100000000, -0.0007699300000000 ] - [ 0.0000194800000000, 0.0005003000000000, -0.0000261100000000 ] - [ -0.0007048900000000, -0.0002402000000000, 0.0006072300000000 ] - [ -0.0006060300000000, -0.0001606200000000, 0.0001795300000000 ] - [ -0.0001227000000000, -0.0000273900000000, 0.0008522700000000 ] - [ -0.0005593300000000, 0.0003948600000000, 0.0000872200000000 ] - [ 0.0004882600000000, 0.0002637500000000, -0.0005142700000000 ] - [ -0.0011653800000000, 0.0011216700000000, 0.0005140900000000 ] - [ 0.0007956300000000, -0.0007936700000000, 0.0011698200000000 ] - [ -0.0006923900000000, 0.0004367300000000, 0.0027992500000000 ] - [ 0.0001787800000000, -0.0004187200000000, 0.0027436000000000 ] - [ -0.0003036500000000, 0.0003218400000000, 0.0017788000000000 ] - [ -0.0002665500000000, -0.0001969200000000, 0.0028755000000000 ] - [ 0.0001769400000000, 0.0007493200000000, 0.0019271800000000 ] - [ -0.0011493000000000, -0.0001572000000000, 0.0015535800000000 ] - [ 0.0004536800000000, 0.0011868200000000, 0.0026220100000000 ] - [ -0.0029985100000000, -0.0162845700000000, -0.0043421800000000 ] - [ 0.0000345300000000, 0.0016517200000000, 0.0021487600000000 ] - [ -0.0016628000000000, -0.0029692600000000, 0.0039177500000000 ] - [ 0.0000273400000000, 0.0008833500000000, 0.0023189000000000 ] - [ 0.0001397600000000, -0.0001096500000000, 0.0033160000000000 ] - [ 0.0000296500000000, 0.0014298000000000, 0.0023222000000000 ] - [ 0.0109900100000000, -0.0226038100000000, -0.0088564900000000 ] - [ 0.0000536100000000, 0.0024963600000000, 0.0018922800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0065540000000000, -0.0271163800000000, -0.0880840600000000 ] - [ -0.0009203000000000, -0.0012914700000000, -0.0013192500000000 ] - [ -0.0009256100000000, -0.0002491100000000, 0.0062445200000000 ] - [ -0.0009897900000000, -0.0012258500000000, -0.0005119800000000 ] - [ 0.0042519400000000, 0.0003315200000000, -0.0005606600000000 ] - [ 0.0009222500000000, 0.0017328900000000, -0.0009305600000000 ] - [ -0.0021692400000000, 0.0007957000000000, -0.0005212100000000 ] - [ 0.0009672600000000, 0.0015592200000000, -0.0009296900000000 ] - [ 0.0012879100000000, -0.0030588500000000, 0.0155832300000000 ] - [ -0.0009158300000000, 0.0017202100000000, -0.0009441500000000 ] - [ -0.0023953000000000, 0.0015424600000000, 0.0153733700000000 ] - [ -0.0010112300000000, 0.0014907000000000, -0.0009434100000000 ] - [ 0.0008046900000000, -0.0045136600000000, -0.0130092300000000 ] - [ 0.0009255700000000, -0.0012587600000000, -0.0013513300000000 ] - [ 0.0008728200000000, -0.0011468600000000, 0.0013453200000000 ] - [ 0.0009818600000000, -0.0012221700000000, -0.0005197500000000 ] - [ -0.0001061600000000, -0.0004050200000000, 0.0000316400000000 ] - [ -0.0000118600000000, -0.0005584500000000, -0.0004813400000000 ] - [ 0.0007923600000000, -0.0013688200000000, -0.0019098500000000 ] - [ 0.0000165900000000, -0.0004859600000000, -0.0008704500000000 ] - [ -0.0008765600000000, -0.0004965100000000, -0.0009767500000000 ] - [ -0.0000202400000000, 0.0009110500000000, -0.0008055200000000 ] - [ 0.0006938400000000, 0.0009076100000000, 0.0001746000000000 ] - [ 0.0000545100000000, 0.0005615700000000, -0.0005186900000000 ] - [ -0.0011624400000000, -0.0015727900000000, -0.0014838800000000 ] - [ -0.0007518900000000, -0.0015929100000000, -0.0014841800000000 ] - [ -0.0008711100000000, -0.0013477400000000, -0.0004129600000000 ] - [ -0.0009309400000000, -0.0012832400000000, -0.0004129200000000 ] - [ 0.0002513700000000, 0.0023523800000000, -0.0005280000000000 ] - [ 0.0005723700000000, 0.0010034500000000, -0.0008266600000000 ] - [ 0.0021066600000000, 0.0007830700000000, -0.0005242000000000 ] - [ 0.0013998500000000, 0.0019811300000000, -0.0008225300000000 ] - [ -0.0006995000000000, 0.0016503800000000, -0.0009253800000000 ] - [ -0.0010233300000000, 0.0011940600000000, -0.0009004500000000 ] - [ -0.0008887900000000, 0.0012750800000000, -0.0009221900000000 ] - [ -0.0010538200000000, 0.0015965400000000, -0.0008970800000000 ] - [ 0.0010420900000000, -0.0012810400000000, -0.0020583900000000 ] - [ 0.0010011800000000, -0.0014264500000000, -0.0020599600000000 ] - [ 0.0009739600000000, -0.0014149200000000, -0.0001889200000000 ] - [ 0.0009385900000000, -0.0012944500000000, -0.0001890500000000 ] - [ 0.0005979800000000, -0.0016621700000000, 0.0011199600000000 ] - [ -0.0000008700000000, 0.0001463200000000, 0.0002180100000000 ] - [ -0.0019819500000000, 0.0039020500000000, -0.0032779000000000 ] - [ -0.0005759900000000, -0.0012505900000000, -0.0015913200000000 ] - [ 0.0028491000000000, 0.0049049800000000, 0.0012030600000000 ] - [ 0.0003400600000000, 0.0003827900000000, -0.0012007000000000 ] - [ -0.0009063900000000, -0.0009687000000000, 0.0007660500000000 ] - [ -0.0000986500000000, 0.0012219500000000, -0.0000375800000000 ] - [ 0.0003255100000000, 0.0004417900000000, -0.0002154100000000 ] - [ 0.0005212500000000, 0.0001382700000000, 0.0000491600000000 ] - [ 0.0008317500000000, 0.0004084500000000, 0.0006087100000000 ] - [ 0.0005829900000000, 0.0001949100000000, 0.0002756900000000 ] - [ 0.0000444400000000, -0.0002978600000000, 0.0005285000000000 ] - [ 0.0005720600000000, -0.0003421800000000, 0.0003309100000000 ] - [ 0.0007674200000000, -0.0000820400000000, -0.0002673400000000 ] - [ 0.0005804800000000, -0.0003246300000000, 0.0000344000000000 ] - [ -0.0041943600000000, 0.0012891900000000, 0.0049558600000000 ] - [ -0.0005398600000000, -0.0002916700000000, 0.0003362500000000 ] - [ -0.0014471800000000, 0.0002377100000000, -0.0010245700000000 ] - [ -0.0005917200000000, -0.0003412400000000, 0.0000280700000000 ] - [ 0.0003390600000000, 0.0006143900000000, -0.0008632500000000 ] - [ -0.0005263600000000, 0.0001250100000000, 0.0000389300000000 ] - [ -0.0021073000000000, -0.0003288100000000, 0.0014670100000000 ] - [ -0.0006479900000000, 0.0003189000000000, 0.0002951300000000 ] - [ 0.0011151100000000, -0.0004611700000000, -0.0012065000000000 ] - [ 0.0007037600000000, 0.0006414100000000, -0.0000235800000000 ] - [ 0.0007883900000000, -0.0005742000000000, 0.0033194400000000 ] - [ 0.0000885500000000, -0.0005647400000000, 0.0001889200000000 ] - [ 0.0004474500000000, 0.0018124000000000, 0.0019768900000000 ] - [ 0.0010676900000000, -0.0012569100000000, 0.0008367200000000 ] - [ 0.0005616600000000, -0.0011426400000000, -0.0010511900000000 ] - [ 0.0004676900000000, 0.0000482300000000, -0.0003500500000000 ] - [ -0.0005852300000000, 0.0003761500000000, 0.0012127800000000 ] - [ -0.0010825800000000, -0.0009776400000000, 0.0007516000000000 ] - [ -0.0004012900000000, -0.0006299700000000, -0.0006685800000000 ] - [ -0.0004375400000000, -0.0000982700000000, -0.0001232500000000 ] - [ -0.0012429300000000, 0.0000464200000000, -0.0009562900000000 ] - [ -0.0007222200000000, 0.0004627500000000, 0.0001408500000000 ] - [ 0.0002631800000000, 0.0006848200000000, 0.0007096800000000 ] - [ -0.0001061600000000, -0.0003474300000000, 0.0000570500000000 ] - [ 0.0002041100000000, 0.0008505400000000, 0.0033756800000000 ] - [ 0.0002170300000000, -0.0009094000000000, 0.0031355400000000 ] - [ -0.0002031400000000, -0.0009593600000000, 0.0011062600000000 ] - [ -0.0002506800000000, -0.0000633400000000, 0.0012113300000000 ] - [ 0.0002109000000000, 0.0000047300000000, 0.0010658300000000 ] - [ 0.0001089000000000, 0.0002829200000000, 0.0015105100000000 ] - [ -0.0006015900000000, 0.0010363800000000, 0.0031978800000000 ] - [ -0.0002014600000000, 0.0000012200000000, 0.0028497100000000 ] - [ 0.0200087800000000, 0.0108352800000000, 0.0407097800000000 ] - [ -0.0000140700000000, -0.0005557000000000, 0.0029450200000000 ] - [ 0.0042796000000000, 0.0029655600000000, -0.0063093400000000 ] - [ 0.0000146600000000, -0.0007472500000000, 0.0015332300000000 ] - [ -0.0051037500000000, 0.0006870000000000, -0.0067158300000000 ] - [ 0.0000203700000000, -0.0005959800000000, 0.0017700300000000 ] - [ -0.0109486300000000, 0.0124409000000000, 0.0286105000000000 ] - [ 0.0000202700000000, 0.0004928500000000, 0.0024837200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0024512600000000, 0.0243475600000000, 0.0856046200000000 ] - [ -0.0009977200000000, -0.0015776000000000, -0.0005496500000000 ] - [ -0.0009978400000000, -0.0026119300000000, -0.0081047600000000 ] - [ -0.0009266100000000, -0.0016435200000000, -0.0013535600000000 ] - [ -0.0023294800000000, 0.0025663600000000, -0.0013457800000000 ] - [ 0.0009948700000000, 0.0011381200000000, -0.0009365400000000 ] - [ 0.0040933800000000, 0.0020472400000000, -0.0013077500000000 ] - [ 0.0009516500000000, 0.0013098700000000, -0.0009347900000000 ] - [ -0.0032262800000000, 0.0058591500000000, -0.0172318200000000 ] - [ -0.0009992100000000, 0.0011501100000000, -0.0009245900000000 ] - [ 0.0004494700000000, 0.0012997100000000, -0.0174434200000000 ] - [ -0.0009064800000000, 0.0013792000000000, -0.0009232600000000 ] - [ 0.0010267300000000, 0.0016466900000000, 0.0111085800000000 ] - [ 0.0009896700000000, -0.0016101100000000, -0.0005164800000000 ] - [ 0.0010503500000000, -0.0017220700000000, -0.0032092300000000 ] - [ 0.0009369300000000, -0.0016465800000000, -0.0013437600000000 ] - [ 0.0001041000000000, -0.0008448100000000, -0.0013775300000000 ] - [ 0.0000107200000000, -0.0006933500000000, -0.0008627200000000 ] - [ -0.0007866200000000, 0.0001096400000000, 0.0005704900000000 ] - [ -0.0000163700000000, -0.0007646400000000, -0.0004729800000000 ] - [ 0.0008774000000000, 0.0017502400000000, -0.0003739800000000 ] - [ 0.0000200300000000, 0.0003422000000000, -0.0005396100000000 ] - [ -0.0006970000000000, 0.0003418000000000, -0.0015151100000000 ] - [ -0.0000552700000000, 0.0006916200000000, -0.0008247000000000 ] - [ -0.0007552000000000, -0.0012941200000000, -0.0003843200000000 ] - [ -0.0011618000000000, -0.0012803100000000, -0.0003852900000000 ] - [ -0.0010412200000000, -0.0015244900000000, -0.0014537200000000 ] - [ -0.0009831200000000, -0.0015846700000000, -0.0014530800000000 ] - [ 0.0016612000000000, 0.0005161400000000, -0.0013414600000000 ] - [ 0.0013414100000000, 0.0018664000000000, -0.0010432500000000 ] - [ -0.0001935100000000, 0.0020859300000000, -0.0013368500000000 ] - [ 0.0005128700000000, 0.0008859800000000, -0.0010392000000000 ] - [ -0.0012130400000000, 0.0012185700000000, -0.0009450900000000 ] - [ -0.0008892700000000, 0.0016758900000000, -0.0009702800000000 ] - [ -0.0010258000000000, 0.0015922600000000, -0.0009411000000000 ] - [ -0.0008631300000000, 0.0012716500000000, -0.0009675400000000 ] - [ 0.0008785200000000, -0.0015821400000000, 0.0001943000000000 ] - [ 0.0009191300000000, -0.0014502600000000, 0.0001922800000000 ] - [ 0.0009376900000000, -0.0014574700000000, -0.0016757400000000 ] - [ 0.0009733900000000, -0.0015734700000000, -0.0016754500000000 ] - [ -0.0005882100000000, 0.0003935400000000, -0.0024571400000000 ] - [ 0.0000015400000000, -0.0013950800000000, -0.0015607200000000 ] - [ 0.0019770900000000, -0.0051557200000000, 0.0019697300000000 ] - [ 0.0005766800000000, -0.0000075600000000, 0.0002496000000000 ] - [ -0.0028149200000000, -0.0035968400000000, -0.0025310400000000 ] - [ -0.0003408400000000, 0.0008745200000000, -0.0001462100000000 ] - [ 0.0009123000000000, 0.0022342000000000, -0.0021033600000000 ] - [ 0.0001001800000000, 0.0000299700000000, -0.0013000200000000 ] - [ 0.0008006700000000, 0.0000713600000000, 0.0005628600000000 ] - [ 0.0006081700000000, 0.0003730800000000, 0.0002974600000000 ] - [ 0.0003017200000000, 0.0000998500000000, -0.0002729800000000 ] - [ 0.0005465900000000, 0.0003171500000000, 0.0000695900000000 ] - [ 0.0010890500000000, -0.0002113700000000, -0.0001713000000000 ] - [ 0.0005578000000000, -0.0001704700000000, 0.0000158800000000 ] - [ 0.0003594000000000, -0.0004313700000000, 0.0006117400000000 ] - [ 0.0005491100000000, -0.0001872800000000, 0.0003109100000000 ] - [ 0.0029181800000000, -0.0017481000000000, -0.0045400700000000 ] - [ -0.0005902000000000, -0.0002211300000000, 0.0000105700000000 ] - [ 0.0003228900000000, -0.0007523800000000, 0.0013706300000000 ] - [ -0.0005377900000000, -0.0001706500000000, 0.0003172500000000 ] - [ -0.0014630100000000, -0.0001013900000000, 0.0012109300000000 ] - [ -0.0006031300000000, 0.0003864700000000, 0.0003077800000000 ] - [ 0.0009309700000000, 0.0008129000000000, -0.0011714900000000 ] - [ -0.0004813900000000, 0.0001929500000000, 0.0000499000000000 ] - [ 0.0000175100000000, 0.0009667200000000, 0.0015508100000000 ] - [ 0.0004273600000000, -0.0001262000000000, 0.0003718900000000 ] - [ 0.0003270700000000, 0.0011968000000000, -0.0030441400000000 ] - [ 0.0010385500000000, 0.0010728400000000, 0.0001534000000000 ] - [ 0.0006812900000000, -0.0023493700000000, -0.0016006100000000 ] - [ 0.0000645600000000, 0.0007477000000000, -0.0004853200000000 ] - [ 0.0005694400000000, 0.0006353000000000, 0.0013935100000000 ] - [ 0.0006633200000000, -0.0005624800000000, 0.0006955900000000 ] - [ -0.0005424100000000, -0.0008929800000000, -0.0008561800000000 ] - [ -0.0000490100000000, 0.0004658400000000, -0.0004021300000000 ] - [ -0.0007312100000000, 0.0001217400000000, 0.0010121300000000 ] - [ -0.0006939400000000, -0.0004151700000000, 0.0004685100000000 ] - [ 0.0001091500000000, 0.0004612900000000, 0.0013002200000000 ] - [ -0.0004088500000000, 0.0000512100000000, 0.0002072200000000 ] - [ -0.0013924800000000, -0.0001653400000000, -0.0003748100000000 ] - [ -0.0010216800000000, 0.0008569900000000, 0.0002860000000000 ] - [ -0.0002066900000000, -0.0014317200000000, 0.0010151800000000 ] - [ -0.0002178300000000, 0.0003326400000000, 0.0012555600000000 ] - [ 0.0002050300000000, 0.0003867400000000, 0.0032717300000000 ] - [ 0.0002513600000000, -0.0005130600000000, 0.0031654100000000 ] - [ -0.0002104900000000, 0.0005679900000000, 0.0033201900000000 ] - [ -0.0001068100000000, 0.0002953500000000, 0.0028762800000000 ] - [ 0.0006000700000000, -0.0004497400000000, 0.0011752000000000 ] - [ 0.0001992400000000, 0.0005740300000000, 0.0015242800000000 ] - [ -0.0184933800000000, -0.0109187800000000, -0.0348536900000000 ] - [ 0.0000136900000000, -0.0000260500000000, 0.0014395200000000 ] - [ -0.0043071400000000, -0.0035569900000000, 0.0106925400000000 ] - [ -0.0000145700000000, 0.0001722500000000, 0.0028476000000000 ] - [ 0.0050578400000000, -0.0001050900000000, 0.0110849200000000 ] - [ -0.0000201500000000, 0.0011684800000000, 0.0026133400000000 ] - [ 0.0119640400000000, -0.0125114800000000, -0.0250661600000000 ] - [ -0.0000215700000000, 0.0000831200000000, 0.0018956000000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0007114100000000, -0.0014653400000000, -0.0010390100000000 ] - [ -0.0009068700000000, -0.0014107100000000, -0.0009457400000000 ] - [ 0.0029722000000000, -0.0020376500000000, -0.0001398600000000 ] - [ -0.0007740600000000, -0.0013806100000000, -0.0009158100000000 ] - [ 0.0029292300000000, 0.0014124400000000, -0.0000594800000000 ] - [ 0.0011502600000000, 0.0013450700000000, -0.0009117900000000 ] - [ 0.0019087700000000, 0.0018230600000000, -0.0016255200000000 ] - [ 0.0010554300000000, 0.0013636200000000, -0.0009886200000000 ] - [ 0.0010177800000000, 0.0014573100000000, -0.0018144200000000 ] - [ -0.0007676100000000, 0.0015220500000000, -0.0009529200000000 ] - [ -0.0000056900000000, 0.0010454300000000, -0.0002345100000000 ] - [ -0.0008629400000000, 0.0015047200000000, -0.0008791800000000 ] - [ 0.0012049700000000, -0.0014026900000000, -0.0008280100000000 ] - [ 0.0010089600000000, -0.0014603500000000, -0.0009228200000000 ] - [ 0.0048770300000000, -0.0008346900000000, -0.0017187000000000 ] - [ 0.0011443400000000, -0.0014891100000000, -0.0009481000000000 ] - [ -0.0265137300000000, -0.0001226100000000, -0.0008752100000000 ] - [ -0.0002733600000000, -0.0006285300000000, -0.0006703700000000 ] - [ -0.0005291800000000, -0.0006235900000000, -0.0006715000000000 ] - [ -0.0000559600000000, -0.0006276100000000, -0.0006713900000000 ] - [ -0.0017977400000000, 0.0006324800000000, -0.0006681000000000 ] - [ -0.0007282700000000, 0.0006231800000000, -0.0006691200000000 ] - [ -0.0017986000000000, 0.0006262300000000, -0.0006713800000000 ] - [ -0.0007284500000000, 0.0006249000000000, -0.0006729000000000 ] - [ -0.0010388400000000, -0.0014301000000000, -0.0009351500000000 ] - [ -0.0013185200000000, -0.0014510900000000, -0.0003375700000000 ] - [ -0.0016874800000000, -0.0005657900000000, -0.0015079900000000 ] - [ -0.0030997300000000, -0.0065444200000000, -0.0029198600000000 ] - [ -0.0009013900000000, 0.0044425600000000, -0.0037542600000000 ] - [ 0.0004593200000000, 0.0009181400000000, -0.0012741400000000 ] - [ 0.0001408700000000, 0.0019528700000000, -0.0000260700000000 ] - [ 0.0008637900000000, 0.0014189400000000, -0.0008317000000000 ] - [ -0.0027891000000000, -0.0015750900000000, 0.0019086800000000 ] - [ -0.0014493000000000, 0.0019482800000000, -0.0005942900000000 ] - [ -0.0017675000000000, 0.0009224600000000, -0.0018461400000000 ] - [ -0.0010471900000000, 0.0014487100000000, -0.0010325000000000 ] - [ 0.0008717100000000, -0.0014401000000000, -0.0009312400000000 ] - [ 0.0005933900000000, -0.0014163500000000, -0.0015226300000000 ] - [ 0.0002218700000000, -0.0023086200000000, -0.0003544900000000 ] - [ -0.0012150500000000, 0.0036810900000000, 0.0010404700000000 ] - [ 0.0007221800000000, -0.0006285300000000, -0.0006705400000000 ] - [ 0.0007221900000000, -0.0006231300000000, -0.0006695000000000 ] - [ 0.0001852400000000, -0.0006267000000000, -0.0006706000000000 ] - [ 0.0001843700000000, -0.0006259900000000, -0.0006708500000000 ] - [ 0.0007777900000000, 0.0006295600000000, -0.0006726500000000 ] - [ 0.0001134000000000, 0.0006251800000000, -0.0006704900000000 ] - [ 0.0007780000000000, 0.0006293700000000, -0.0006689900000000 ] - [ 0.0001139200000000, 0.0006262100000000, -0.0006705500000000 ] - [ 0.0056986800000000, 0.0032663500000000, 0.0017315800000000 ] - [ 0.0006709400000000, 0.0005659800000000, 0.0000978900000000 ] - [ 0.0006371600000000, 0.0000404800000000, 0.0004085600000000 ] - [ 0.0005921400000000, 0.0003454200000000, 0.0001926400000000 ] - [ 0.0006252400000000, -0.0003371900000000, -0.0010039400000000 ] - [ 0.0005764300000000, -0.0002305900000000, 0.0001409900000000 ] - [ 0.0040536300000000, -0.0006601200000000, -0.0011948100000000 ] - [ 0.0005842700000000, -0.0001968500000000, 0.0002270200000000 ] - [ -0.0004982300000000, -0.0001766200000000, 0.0013536500000000 ] - [ -0.0005525800000000, -0.0002764100000000, 0.0002043800000000 ] - [ 0.0030275300000000, 0.0001523800000000, 0.0016896400000000 ] - [ -0.0005440400000000, -0.0003097500000000, 0.0001189000000000 ] - [ 0.0046987900000000, -0.0029448400000000, -0.0014654900000000 ] - [ -0.0004545600000000, -0.0000473800000000, 0.0002483600000000 ] - [ -0.0004900400000000, 0.0004700900000000, -0.0000646500000000 ] - [ -0.0005359400000000, 0.0001666700000000, 0.0001534800000000 ] - [ -0.0018107400000000, -0.0010370600000000, 0.0007648700000000 ] - [ 0.0004292900000000, 0.0004574400000000, 0.0001716600000000 ] - [ 0.0003532900000000, 0.0001647600000000, 0.0000128800000000 ] - [ 0.0005523900000000, 0.0002720200000000, 0.0001643700000000 ] - [ 0.0004349500000000, -0.0001307100000000, 0.0003680900000000 ] - [ 0.0003008400000000, -0.0004060600000000, 0.0003496200000000 ] - [ 0.0003159500000000, 0.0000467300000000, -0.0000377800000000 ] - [ 0.0001402900000000, -0.0005346900000000, -0.0000505700000000 ] - [ -0.0006945900000000, -0.0003762700000000, -0.0000202800000000 ] - [ -0.0008334100000000, -0.0001045900000000, -0.0000039400000000 ] - [ -0.0008135000000000, -0.0005534100000000, 0.0003824600000000 ] - [ -0.0009935900000000, 0.0000228300000000, 0.0003980900000000 ] - [ -0.0029290900000000, 0.0015283700000000, -0.0004123200000000 ] - [ -0.0006995700000000, 0.0000559400000000, 0.0001753800000000 ] - [ -0.0007785700000000, 0.0003421100000000, 0.0003313000000000 ] - [ -0.0005770900000000, 0.0002393900000000, 0.0001810900000000 ] - [ 0.0005282600000000, -0.0002900100000000, 0.0021918700000000 ] - [ 0.0038972700000000, -0.0002809400000000, 0.0021770300000000 ] - [ 0.0009188900000000, -0.0002859700000000, 0.0021877300000000 ] - [ 0.0049640400000000, -0.0002796700000000, 0.0022069000000000 ] - [ 0.0114016700000000, -0.0000484300000000, 0.0023092000000000 ] - [ 0.0010792600000000, 0.0002931200000000, 0.0021902000000000 ] - [ 0.0016554500000000, 0.0002828900000000, 0.0021900400000000 ] - [ 0.0001336000000000, 0.0002903300000000, 0.0021888800000000 ] - [ -0.0012684700000000, -0.0002908300000000, 0.0021945300000000 ] - [ -0.0001475000000000, -0.0002853300000000, 0.0021899100000000 ] - [ -0.0025878900000000, -0.0002911400000000, 0.0021831800000000 ] - [ -0.0001803600000000, -0.0002850600000000, 0.0021914200000000 ] - [ -0.0028452300000000, 0.0002907400000000, 0.0021932300000000 ] - [ -0.0002838100000000, 0.0002865000000000, 0.0021911500000000 ] - [ -0.0008586400000000, 0.0002876000000000, 0.0021894300000000 ] - [ -0.0001418300000000, 0.0002873300000000, 0.0021897000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0008253600000000, -0.0019448600000000, -0.0007132900000000 ] - [ -0.0009558300000000, -0.0009396100000000, -0.0008649000000000 ] - [ -0.0018819400000000, -0.0025176000000000, -0.0016711400000000 ] - [ -0.0008185100000000, -0.0006279000000000, -0.0007918700000000 ] - [ 0.0021439400000000, 0.0003169700000000, 0.0001925600000000 ] - [ 0.0006647000000000, 0.0021310900000000, -0.0012171400000000 ] - [ 0.0010924200000000, 0.0011054200000000, -0.0012186800000000 ] - [ 0.0007668100000000, 0.0020010600000000, -0.0008661100000000 ] - [ -0.0021439400000000, 0.0003169700000000, 0.0001925600000000 ] - [ -0.0006647000000000, 0.0021310900000000, -0.0012171400000000 ] - [ -0.0010924200000000, 0.0011054200000000, -0.0012186800000000 ] - [ -0.0007668100000000, 0.0020010600000000, -0.0008661100000000 ] - [ 0.0008253600000000, -0.0019448600000000, -0.0007132900000000 ] - [ 0.0009558300000000, -0.0009396100000000, -0.0008649000000000 ] - [ 0.0018819400000000, -0.0025176000000000, -0.0016711400000000 ] - [ 0.0008185100000000, -0.0006279000000000, -0.0007918700000000 ] - [ 0.0000000000000000, -0.1730257900000000, 0.0414766300000000 ] - [ 0.0000000000000000, 0.0020065500000000, -0.0008509300000000 ] - [ 0.0000000000000000, -0.0025741300000000, -0.0004008200000000 ] - [ 0.0000000000000000, 0.0009542000000000, -0.0006916200000000 ] - [ 0.0000000000000000, 0.0019942500000000, 0.0033459300000000 ] - [ 0.0000000000000000, 0.0026553600000000, -0.0013593700000000 ] - [ 0.0000000000000000, 0.0019910300000000, -0.0042023900000000 ] - [ 0.0000000000000000, 0.0026571300000000, 0.0006822700000000 ] - [ -0.0006122300000000, -0.0006180000000000, -0.0001616300000000 ] - [ -0.0012676100000000, -0.0017435600000000, -0.0019637800000000 ] - [ -0.0009798100000000, 0.0008984700000000, -0.0015512200000000 ] - [ -0.0051088800000000, 0.0044153000000000, 0.0036399100000000 ] - [ 0.0028028900000000, 0.0027022600000000, -0.0052098800000000 ] - [ 0.0008639800000000, 0.0030864300000000, -0.0006887200000000 ] - [ 0.0016034500000000, 0.0000787600000000, 0.0006717900000000 ] - [ 0.0005767200000000, 0.0023824700000000, -0.0015282300000000 ] - [ -0.0028028900000000, 0.0027022600000000, -0.0052098800000000 ] - [ -0.0008639800000000, 0.0030864300000000, -0.0006887200000000 ] - [ -0.0016034500000000, 0.0000787600000000, 0.0006717900000000 ] - [ -0.0005767200000000, 0.0023824700000000, -0.0015282300000000 ] - [ 0.0006122300000000, -0.0006180000000000, -0.0001616300000000 ] - [ 0.0012676100000000, -0.0017435600000000, -0.0019637800000000 ] - [ 0.0009798100000000, 0.0008984700000000, -0.0015512200000000 ] - [ 0.0051088800000000, 0.0044153000000000, 0.0036399100000000 ] - [ 0.0000000000000000, -0.0003466900000000, -0.0007075700000000 ] - [ 0.0000000000000000, -0.0003532500000000, -0.0010160700000000 ] - [ 0.0000000000000000, -0.0005250500000000, -0.0005523700000000 ] - [ 0.0000000000000000, -0.0005279300000000, -0.0008754400000000 ] - [ 0.0000000000000000, -0.0008893900000000, -0.0008861400000000 ] - [ 0.0000000000000000, 0.0016239900000000, -0.0004679700000000 ] - [ 0.0000000000000000, -0.0008921400000000, -0.0009496000000000 ] - [ 0.0000000000000000, 0.0016244800000000, -0.0006093200000000 ] - [ 0.0037038100000000, 0.0056909400000000, 0.0018103800000000 ] - [ 0.0011924700000000, -0.0015912300000000, 0.0004612700000000 ] - [ 0.0004671000000000, 0.0006787900000000, 0.0003831000000000 ] - [ 0.0008038100000000, -0.0003173800000000, -0.0000747000000000 ] - [ 0.0005141300000000, 0.0013026100000000, -0.0005623000000000 ] - [ 0.0005886000000000, -0.0011300700000000, 0.0002677000000000 ] - [ -0.0000595100000000, 0.0028895300000000, 0.0012009800000000 ] - [ 0.0006257500000000, -0.0014090900000000, 0.0002937600000000 ] - [ -0.0005141300000000, 0.0013026100000000, -0.0005623000000000 ] - [ -0.0005886000000000, -0.0011300700000000, 0.0002677000000000 ] - [ 0.0000595100000000, 0.0028895300000000, 0.0012009800000000 ] - [ -0.0006257500000000, -0.0014090900000000, 0.0002937600000000 ] - [ -0.0037038100000000, 0.0056909400000000, 0.0018103800000000 ] - [ -0.0011924700000000, -0.0015912300000000, 0.0004612700000000 ] - [ -0.0004671000000000, 0.0006787900000000, 0.0003831000000000 ] - [ -0.0008038100000000, -0.0003173800000000, -0.0000747000000000 ] - [ -0.0004575200000000, 0.0016615400000000, 0.0003491400000000 ] - [ 0.0009381100000000, -0.0005904500000000, 0.0001120600000000 ] - [ 0.0001501900000000, 0.0008080200000000, 0.0002084500000000 ] - [ 0.0007778100000000, -0.0001490300000000, 0.0001396000000000 ] - [ 0.0009754600000000, -0.0005409100000000, -0.0001838500000000 ] - [ -0.0001736500000000, -0.0003277900000000, 0.0004502000000000 ] - [ 0.0010798800000000, -0.0006296500000000, 0.0006374600000000 ] - [ -0.0004833200000000, -0.0002452300000000, -0.0003287800000000 ] - [ -0.0009754600000000, -0.0005409100000000, -0.0001838500000000 ] - [ 0.0001736500000000, -0.0003277900000000, 0.0004502000000000 ] - [ -0.0010798800000000, -0.0006296500000000, 0.0006374600000000 ] - [ 0.0004833200000000, -0.0002452300000000, -0.0003287800000000 ] - [ 0.0004575200000000, 0.0016615400000000, 0.0003491400000000 ] - [ -0.0009381100000000, -0.0005904500000000, 0.0001120600000000 ] - [ -0.0001501900000000, 0.0008080200000000, 0.0002084500000000 ] - [ -0.0007778100000000, -0.0001490300000000, 0.0001396000000000 ] - [ 0.0000000000000000, -0.0027353200000000, 0.0006290500000000 ] - [ 0.0000000000000000, -0.0025570100000000, 0.0067438000000000 ] - [ 0.0000000000000000, -0.0035633200000000, 0.0048093900000000 ] - [ 0.0000000000000000, -0.0019043000000000, -0.0063671100000000 ] - [ 0.0000000000000000, 0.1429069900000000, -0.0439340600000000 ] - [ 0.0000000000000000, -0.0034587500000000, 0.0018959400000000 ] - [ 0.0000000000000000, 0.0026370500000000, 0.0016244700000000 ] - [ 0.0000000000000000, -0.0015808600000000, 0.0023138900000000 ] - [ 0.0000000000000000, 0.0017939500000000, 0.0010195500000000 ] - [ 0.0000000000000000, -0.0015545400000000, 0.0023593400000000 ] - [ 0.0000000000000000, 0.0012943500000000, 0.0035711800000000 ] - [ 0.0000000000000000, -0.0015518000000000, 0.0019593300000000 ] - [ 0.0000000000000000, 0.0006342800000000, 0.0022648200000000 ] - [ 0.0000000000000000, -0.0006501400000000, 0.0023642300000000 ] - [ 0.0000000000000000, 0.0004376200000000, 0.0023620600000000 ] - [ 0.0000000000000000, -0.0001753600000000, 0.0020046300000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0010859600000000, -0.0009261500000000, -0.0011536100000000 ] - [ -0.0009550600000000, -0.0019289800000000, -0.0010033100000000 ] - [ -0.0000437500000000, -0.0003446700000000, -0.0001944900000000 ] - [ -0.0010920500000000, -0.0022379000000000, -0.0010724200000000 ] - [ -0.0002318100000000, 0.0025580000000000, -0.0020569100000000 ] - [ 0.0012453100000000, 0.0007401700000000, -0.0006496100000000 ] - [ 0.0008238000000000, 0.0017660100000000, -0.0006537700000000 ] - [ 0.0011450000000000, 0.0008700400000000, -0.0009996000000000 ] - [ 0.0002318100000000, 0.0025580000000000, -0.0020569100000000 ] - [ -0.0012453100000000, 0.0007401700000000, -0.0006496100000000 ] - [ -0.0008238000000000, 0.0017660100000000, -0.0006537700000000 ] - [ -0.0011450000000000, 0.0008700400000000, -0.0009996000000000 ] - [ 0.0010859600000000, -0.0009261500000000, -0.0011536100000000 ] - [ 0.0009550600000000, -0.0019289800000000, -0.0010033100000000 ] - [ 0.0000437500000000, -0.0003446700000000, -0.0001944900000000 ] - [ 0.0010920500000000, -0.0022379000000000, -0.0010724200000000 ] - [ 0.0000000000000000, 0.1650878300000000, -0.0397046600000000 ] - [ 0.0000000000000000, -0.0032482700000000, -0.0004909900000000 ] - [ 0.0000000000000000, 0.0013129100000000, -0.0009398400000000 ] - [ 0.0000000000000000, -0.0021965900000000, -0.0006514300000000 ] - [ 0.0000000000000000, -0.0007174900000000, -0.0046793100000000 ] - [ 0.0000000000000000, -0.0014026300000000, 0.0000139100000000 ] - [ 0.0000000000000000, -0.0007205700000000, 0.0028708000000000 ] - [ 0.0000000000000000, -0.0013985900000000, -0.0020161400000000 ] - [ -0.0012972400000000, -0.0022474900000000, -0.0017035800000000 ] - [ -0.0006443500000000, -0.0011293600000000, 0.0000909400000000 ] - [ -0.0009306700000000, -0.0037689200000000, -0.0003090300000000 ] - [ 0.0031091200000000, -0.0072000900000000, -0.0054198800000000 ] - [ -0.0008622800000000, 0.0001913800000000, 0.0032908100000000 ] - [ 0.0010432800000000, -0.0002141300000000, -0.0011806200000000 ] - [ 0.0003088500000000, 0.0027744800000000, -0.0025329900000000 ] - [ 0.0013319900000000, 0.0004919400000000, -0.0003383400000000 ] - [ 0.0008622800000000, 0.0001913800000000, 0.0032908100000000 ] - [ -0.0010432800000000, -0.0002141300000000, -0.0011806200000000 ] - [ -0.0003088500000000, 0.0027744800000000, -0.0025329900000000 ] - [ -0.0013319900000000, 0.0004919400000000, -0.0003383400000000 ] - [ 0.0012972400000000, -0.0022474900000000, -0.0017035800000000 ] - [ 0.0006443500000000, -0.0011293600000000, 0.0000909400000000 ] - [ 0.0009306700000000, -0.0037689200000000, -0.0003090300000000 ] - [ -0.0031091200000000, -0.0072000900000000, -0.0054198800000000 ] - [ 0.0000000000000000, -0.0008946100000000, -0.0006332700000000 ] - [ 0.0000000000000000, -0.0009011800000000, -0.0003288900000000 ] - [ 0.0000000000000000, -0.0007201600000000, -0.0007906900000000 ] - [ 0.0000000000000000, -0.0007227400000000, -0.0004688800000000 ] - [ 0.0000000000000000, 0.0021282800000000, -0.0004545500000000 ] - [ 0.0000000000000000, -0.0003689500000000, -0.0008728200000000 ] - [ 0.0000000000000000, 0.0021242400000000, -0.0003970000000000 ] - [ 0.0000000000000000, -0.0003716000000000, -0.0007329400000000 ] - [ -0.0028091100000000, -0.0054004900000000, -0.0015725400000000 ] - [ -0.0000581900000000, 0.0020953900000000, -0.0001121400000000 ] - [ 0.0006626500000000, -0.0001694100000000, -0.0000337600000000 ] - [ 0.0003268800000000, 0.0008279500000000, 0.0004190700000000 ] - [ 0.0006086600000000, -0.0018121100000000, 0.0008915100000000 ] - [ 0.0005418400000000, 0.0006158800000000, 0.0000793800000000 ] - [ 0.0011936800000000, -0.0034082600000000, -0.0008545100000000 ] - [ 0.0005045700000000, 0.0008934600000000, 0.0000516700000000 ] - [ -0.0006086600000000, -0.0018121100000000, 0.0008915100000000 ] - [ -0.0005418400000000, 0.0006158800000000, 0.0000793800000000 ] - [ -0.0011936800000000, -0.0034082600000000, -0.0008545100000000 ] - [ -0.0005045700000000, 0.0008934600000000, 0.0000516700000000 ] - [ 0.0028091100000000, -0.0054004900000000, -0.0015725400000000 ] - [ 0.0000581900000000, 0.0020953900000000, -0.0001121400000000 ] - [ -0.0006626500000000, -0.0001694100000000, -0.0000337600000000 ] - [ -0.0003268800000000, 0.0008279500000000, 0.0004190700000000 ] - [ 0.0016006800000000, -0.0011313900000000, -0.0000064400000000 ] - [ 0.0001898200000000, 0.0011015100000000, 0.0002337400000000 ] - [ 0.0009793200000000, -0.0002915600000000, 0.0001383200000000 ] - [ 0.0003518800000000, 0.0006584800000000, 0.0002054200000000 ] - [ 0.0001535900000000, 0.0000269200000000, 0.0005319200000000 ] - [ 0.0013015900000000, -0.0001836800000000, -0.0001037300000000 ] - [ 0.0000484400000000, 0.0001132400000000, -0.0002925700000000 ] - [ 0.0016101400000000, -0.0002637700000000, 0.0006736200000000 ] - [ -0.0001535900000000, 0.0000269200000000, 0.0005319200000000 ] - [ -0.0013015900000000, -0.0001836800000000, -0.0001037300000000 ] - [ -0.0000484400000000, 0.0001132400000000, -0.0002925700000000 ] - [ -0.0016101400000000, -0.0002637700000000, 0.0006736200000000 ] - [ -0.0016006800000000, -0.0011313900000000, -0.0000064400000000 ] - [ -0.0001898200000000, 0.0011015100000000, 0.0002337400000000 ] - [ -0.0009793200000000, -0.0002915600000000, 0.0001383200000000 ] - [ -0.0003518800000000, 0.0006584800000000, 0.0002054200000000 ] - [ 0.0000000000000000, 0.0021418100000000, 0.0037586100000000 ] - [ 0.0000000000000000, 0.0019773700000000, -0.0023513500000000 ] - [ 0.0000000000000000, 0.0029776700000000, -0.0004505900000000 ] - [ 0.0000000000000000, 0.0013445900000000, 0.0107078100000000 ] - [ 0.0000000000000000, -0.1354641000000000, 0.0454072300000000 ] - [ 0.0000000000000000, 0.0040369200000000, 0.0024905000000000 ] - [ 0.0000000000000000, -0.0020456100000000, 0.0027589900000000 ] - [ 0.0000000000000000, 0.0021516300000000, 0.0020695300000000 ] - [ 0.0000000000000000, -0.0023656700000000, 0.0033607300000000 ] - [ 0.0000000000000000, 0.0009732200000000, 0.0020237500000000 ] - [ 0.0000000000000000, -0.0018625000000000, 0.0008215200000000 ] - [ 0.0000000000000000, 0.0009693700000000, 0.0024220100000000 ] - [ 0.0000000000000000, -0.0000720100000000, 0.0021071100000000 ] - [ 0.0000000000000000, 0.0012263800000000, 0.0020204500000000 ] - [ 0.0000000000000000, 0.0001363600000000, 0.0020296800000000 ] - [ 0.0000000000000000, 0.0007517200000000, 0.0023755500000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0011915600000000, -0.0011867800000000, -0.0002290500000000 ] - [ -0.0010396600000000, -0.0014685100000000, -0.0007440800000000 ] - [ -0.0000616400000000, -0.0019292600000000, -0.0021789800000000 ] - [ -0.0009196900000000, -0.0014527800000000, -0.0011332700000000 ] - [ 0.0016284700000000, 0.0016164900000000, -0.0012338400000000 ] - [ 0.0011318600000000, 0.0013017000000000, -0.0010664900000000 ] - [ 0.0002480400000000, 0.0009863200000000, -0.0000889700000000 ] - [ 0.0008974500000000, 0.0014669700000000, -0.0007821600000000 ] - [ -0.0016284700000000, 0.0016164900000000, -0.0012338400000000 ] - [ -0.0011318600000000, 0.0013017000000000, -0.0010664900000000 ] - [ -0.0002480400000000, 0.0009863200000000, -0.0000889700000000 ] - [ -0.0008974500000000, 0.0014669700000000, -0.0007821600000000 ] - [ 0.0011915600000000, -0.0011867800000000, -0.0002290500000000 ] - [ 0.0010396600000000, -0.0014685100000000, -0.0007440800000000 ] - [ 0.0000616400000000, -0.0019292600000000, -0.0021789800000000 ] - [ 0.0009196900000000, -0.0014527800000000, -0.0011332700000000 ] - [ 0.0000000000000000, 0.0397453700000000, -0.0409198400000000 ] - [ 0.0000000000000000, -0.0008039800000000, -0.0010905400000000 ] - [ 0.0000000000000000, -0.0003539300000000, 0.0006284700000000 ] - [ 0.0000000000000000, -0.0006446200000000, -0.0002634600000000 ] - [ 0.0000000000000000, 0.0041490100000000, 0.0016785300000000 ] - [ 0.0000000000000000, -0.0007224000000000, -0.0004052400000000 ] - [ 0.0000000000000000, -0.0033904500000000, 0.0016775700000000 ] - [ 0.0000000000000000, 0.0013100500000000, -0.0004103900000000 ] - [ -0.0006716000000000, -0.0009515300000000, -0.0000466500000000 ] - [ -0.0008747800000000, -0.0011961900000000, 0.0008531100000000 ] - [ -0.0011246100000000, -0.0019804800000000, -0.0018556400000000 ] - [ -0.0011710400000000, 0.0016352400000000, -0.0035711400000000 ] - [ -0.0004397800000000, -0.0021727200000000, 0.0009302000000000 ] - [ 0.0007837500000000, 0.0020422900000000, -0.0014594200000000 ] - [ 0.0007406400000000, 0.0026022800000000, 0.0004971200000000 ] - [ 0.0011846100000000, 0.0007192500000000, -0.0003045100000000 ] - [ 0.0004397800000000, -0.0021727200000000, 0.0009302000000000 ] - [ -0.0007837500000000, 0.0020422900000000, -0.0014594200000000 ] - [ -0.0007406400000000, 0.0026022800000000, 0.0004971200000000 ] - [ -0.0011846100000000, 0.0007192500000000, -0.0003045100000000 ] - [ 0.0006716000000000, -0.0009515300000000, -0.0000466500000000 ] - [ 0.0008747800000000, -0.0011961900000000, 0.0008531100000000 ] - [ 0.0011246100000000, -0.0019804800000000, -0.0018556400000000 ] - [ 0.0011710400000000, 0.0016352400000000, -0.0035711400000000 ] - [ 0.0000000000000000, -0.0009672800000000, -0.0010513700000000 ] - [ 0.0000000000000000, -0.0006614200000000, -0.0010507300000000 ] - [ 0.0000000000000000, -0.0008283700000000, -0.0002708500000000 ] - [ 0.0000000000000000, -0.0005034500000000, -0.0002720200000000 ] - [ 0.0000000000000000, 0.0009005500000000, -0.0005694200000000 ] - [ 0.0000000000000000, 0.0005628300000000, -0.0006605700000000 ] - [ 0.0000000000000000, 0.0008404800000000, -0.0005721200000000 ] - [ 0.0000000000000000, 0.0004211300000000, -0.0006617900000000 ] - [ 0.0019844200000000, 0.0017075100000000, 0.0030650600000000 ] - [ 0.0003126300000000, 0.0006517400000000, 0.0007602300000000 ] - [ 0.0006031400000000, 0.0005299300000000, -0.0006713600000000 ] - [ 0.0005842200000000, 0.0002306500000000, -0.0001559300000000 ] - [ -0.0004051200000000, -0.0005195500000000, -0.0016129000000000 ] - [ 0.0004176100000000, -0.0001385400000000, 0.0000570000000000 ] - [ -0.0010545400000000, 0.0001278300000000, 0.0042727100000000 ] - [ 0.0006153700000000, -0.0002706800000000, 0.0002461800000000 ] - [ 0.0004051200000000, -0.0005195500000000, -0.0016129000000000 ] - [ -0.0004176100000000, -0.0001385400000000, 0.0000570000000000 ] - [ 0.0010545400000000, 0.0001278300000000, 0.0042727100000000 ] - [ -0.0006153700000000, -0.0002706800000000, 0.0002461800000000 ] - [ -0.0019844200000000, 0.0017075100000000, 0.0030650600000000 ] - [ -0.0003126300000000, 0.0006517400000000, 0.0007602300000000 ] - [ -0.0006031400000000, 0.0005299300000000, -0.0006713600000000 ] - [ -0.0005842200000000, 0.0002306500000000, -0.0001559300000000 ] - [ 0.0011504800000000, 0.0002608900000000, 0.0011651600000000 ] - [ 0.0006336400000000, 0.0002592800000000, 0.0003350100000000 ] - [ 0.0004958400000000, 0.0000290800000000, -0.0004135900000000 ] - [ 0.0006036400000000, 0.0003399700000000, 0.0000311600000000 ] - [ 0.0007850600000000, -0.0002969500000000, 0.0000349600000000 ] - [ 0.0010412900000000, -0.0000788000000000, -0.0001397000000000 ] - [ 0.0003836600000000, 0.0001006100000000, 0.0002731200000000 ] - [ 0.0003106600000000, -0.0006169000000000, 0.0002107600000000 ] - [ -0.0007850600000000, -0.0002969500000000, 0.0000349600000000 ] - [ -0.0010412900000000, -0.0000788000000000, -0.0001397000000000 ] - [ -0.0003836600000000, 0.0001006100000000, 0.0002731200000000 ] - [ -0.0003106600000000, -0.0006169000000000, 0.0002107600000000 ] - [ -0.0011504800000000, 0.0002608900000000, 0.0011651600000000 ] - [ -0.0006336400000000, 0.0002592800000000, 0.0003350100000000 ] - [ -0.0004958400000000, 0.0000290800000000, -0.0004135900000000 ] - [ -0.0006036400000000, 0.0003399700000000, 0.0000311600000000 ] - [ 0.0000000000000000, -0.0026992100000000, 0.0016773700000000 ] - [ 0.0000000000000000, 0.0017278900000000, -0.0021201800000000 ] - [ 0.0000000000000000, 0.0033182500000000, 0.0026577100000000 ] - [ 0.0000000000000000, -0.0036974300000000, 0.0009415400000000 ] - [ 0.0000000000000000, -0.0432956600000000, 0.0303329500000000 ] - [ 0.0000000000000000, 0.0004571600000000, 0.0036819900000000 ] - [ 0.0000000000000000, -0.0004185000000000, -0.0011702000000000 ] - [ 0.0000000000000000, 0.0003296800000000, 0.0007283800000000 ] - [ 0.0000000000000000, -0.0006332200000000, 0.0015707900000000 ] - [ 0.0000000000000000, -0.0001592000000000, 0.0020345700000000 ] - [ 0.0000000000000000, -0.0002857400000000, 0.0023540800000000 ] - [ 0.0000000000000000, -0.0001578400000000, 0.0023152900000000 ] - [ 0.0000000000000000, 0.0009056300000000, 0.0041605500000000 ] - [ 0.0000000000000000, 0.0003020700000000, 0.0027098600000000 ] - [ 0.0000000000000000, 0.0002862300000000, 0.0005114600000000 ] - [ 0.0000000000000000, 0.0002696500000000, 0.0017394000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0007184500000000, -0.0016822900000000, -0.0016359500000000 ] - [ -0.0008708100000000, -0.0014006400000000, -0.0011241500000000 ] - [ -0.0018526800000000, -0.0009403100000000, 0.0003039500000000 ] - [ -0.0009933100000000, -0.0014159100000000, -0.0007315500000000 ] - [ 0.0002856700000000, 0.0012506500000000, -0.0006289600000000 ] - [ 0.0007796500000000, 0.0015682700000000, -0.0007977600000000 ] - [ 0.0016604100000000, 0.0018803500000000, -0.0017751000000000 ] - [ 0.0010161600000000, 0.0014022300000000, -0.0010862000000000 ] - [ -0.0002856700000000, 0.0012506500000000, -0.0006289600000000 ] - [ -0.0007796500000000, 0.0015682700000000, -0.0007977600000000 ] - [ -0.0016604100000000, 0.0018803500000000, -0.0017751000000000 ] - [ -0.0010161600000000, 0.0014022300000000, -0.0010862000000000 ] - [ 0.0007184500000000, -0.0016822900000000, -0.0016359500000000 ] - [ 0.0008708100000000, -0.0014006400000000, -0.0011241500000000 ] - [ 0.0018526800000000, -0.0009403100000000, 0.0003039500000000 ] - [ 0.0009933100000000, -0.0014159100000000, -0.0007315500000000 ] - [ 0.0000000000000000, -0.0413846300000000, 0.0388477500000000 ] - [ 0.0000000000000000, -0.0004440100000000, -0.0002487200000000 ] - [ 0.0000000000000000, -0.0008946400000000, -0.0019729100000000 ] - [ 0.0000000000000000, -0.0006041400000000, -0.0010799200000000 ] - [ 0.0000000000000000, -0.0029231400000000, -0.0030198000000000 ] - [ 0.0000000000000000, 0.0019737500000000, -0.0009336300000000 ] - [ 0.0000000000000000, 0.0046341500000000, -0.0030212400000000 ] - [ 0.0000000000000000, -0.0000617400000000, -0.0009377800000000 ] - [ -0.0012391600000000, -0.0019208600000000, -0.0018226500000000 ] - [ -0.0010360600000000, -0.0016710100000000, -0.0027219000000000 ] - [ -0.0007851000000000, -0.0008876800000000, -0.0000117200000000 ] - [ -0.0007315200000000, -0.0045148400000000, 0.0016796300000000 ] - [ 0.0023645100000000, 0.0050736700000000, -0.0028008400000000 ] - [ 0.0011272500000000, 0.0008267600000000, -0.0004018600000000 ] - [ 0.0011669600000000, 0.0002793300000000, -0.0023701100000000 ] - [ 0.0007248700000000, 0.0021500300000000, -0.0015633700000000 ] - [ -0.0023645100000000, 0.0050736700000000, -0.0028008400000000 ] - [ -0.0011272500000000, 0.0008267600000000, -0.0004018600000000 ] - [ -0.0011669600000000, 0.0002793300000000, -0.0023701100000000 ] - [ -0.0007248700000000, 0.0021500300000000, -0.0015633700000000 ] - [ 0.0012391600000000, -0.0019208600000000, -0.0018226500000000 ] - [ 0.0010360600000000, -0.0016710100000000, -0.0027219000000000 ] - [ 0.0007851000000000, -0.0008876800000000, -0.0000117200000000 ] - [ 0.0007315200000000, -0.0045148400000000, 0.0016796300000000 ] - [ 0.0000000000000000, -0.0002835900000000, -0.0002895000000000 ] - [ 0.0000000000000000, -0.0005866100000000, -0.0002881200000000 ] - [ 0.0000000000000000, -0.0004233000000000, -0.0010678800000000 ] - [ 0.0000000000000000, -0.0007420200000000, -0.0010718500000000 ] - [ 0.0000000000000000, 0.0003410200000000, -0.0007715000000000 ] - [ 0.0000000000000000, 0.0006883000000000, -0.0006783400000000 ] - [ 0.0000000000000000, 0.0004044100000000, -0.0007733400000000 ] - [ 0.0000000000000000, 0.0008269900000000, -0.0006801500000000 ] - [ -0.0008795700000000, -0.0012229500000000, -0.0027102600000000 ] - [ 0.0008158200000000, -0.0001356300000000, -0.0004182000000000 ] - [ 0.0005257400000000, -0.0000148700000000, 0.0010168300000000 ] - [ 0.0005449300000000, 0.0002815300000000, 0.0005029200000000 ] - [ 0.0015437300000000, 0.0000096600000000, 0.0019702400000000 ] - [ 0.0007124800000000, -0.0003729900000000, 0.0002883600000000 ] - [ 0.0019843100000000, -0.0006305100000000, -0.0037101900000000 ] - [ 0.0005135500000000, -0.0002392200000000, 0.0000998800000000 ] - [ -0.0015437300000000, 0.0000096600000000, 0.0019702400000000 ] - [ -0.0007124800000000, -0.0003729900000000, 0.0002883600000000 ] - [ -0.0019843100000000, -0.0006305100000000, -0.0037101900000000 ] - [ -0.0005135500000000, -0.0002392200000000, 0.0000998800000000 ] - [ 0.0008795700000000, -0.0012229500000000, -0.0027102600000000 ] - [ -0.0008158200000000, -0.0001356300000000, -0.0004182000000000 ] - [ -0.0005257400000000, -0.0000148700000000, 0.0010168300000000 ] - [ -0.0005449300000000, 0.0002815300000000, 0.0005029200000000 ] - [ -0.0000157100000000, 0.0002530100000000, -0.0008256900000000 ] - [ 0.0004953200000000, 0.0002520400000000, 0.0000107700000000 ] - [ 0.0006335800000000, 0.0004813700000000, 0.0007582600000000 ] - [ 0.0005253100000000, 0.0001725300000000, 0.0003148100000000 ] - [ 0.0003436200000000, -0.0002134700000000, 0.0003098000000000 ] - [ 0.0000884000000000, -0.0004340500000000, 0.0004856300000000 ] - [ 0.0007453800000000, -0.0006107600000000, 0.0000746900000000 ] - [ 0.0008221300000000, 0.0001039800000000, 0.0001379700000000 ] - [ -0.0003436200000000, -0.0002134700000000, 0.0003098000000000 ] - [ -0.0000884000000000, -0.0004340500000000, 0.0004856300000000 ] - [ -0.0007453800000000, -0.0006107600000000, 0.0000746900000000 ] - [ -0.0008221300000000, 0.0001039800000000, 0.0001379700000000 ] - [ 0.0000157100000000, 0.0002530100000000, -0.0008256900000000 ] - [ -0.0004953200000000, 0.0002520400000000, 0.0000107700000000 ] - [ -0.0006335800000000, 0.0004813700000000, 0.0007582600000000 ] - [ -0.0005253100000000, 0.0001725300000000, 0.0003148100000000 ] - [ 0.0000000000000000, 0.0021287600000000, 0.0026989100000000 ] - [ 0.0000000000000000, -0.0023117000000000, 0.0065016600000000 ] - [ 0.0000000000000000, -0.0038959600000000, 0.0017236500000000 ] - [ 0.0000000000000000, 0.0030956900000000, 0.0034750400000000 ] - [ 0.0000000000000000, 0.0442663800000000, -0.0256174700000000 ] - [ 0.0000000000000000, 0.0001202300000000, 0.0006983300000000 ] - [ 0.0000000000000000, 0.0009908100000000, 0.0055537200000000 ] - [ 0.0000000000000000, 0.0002510200000000, 0.0036582800000000 ] - [ 0.0000000000000000, 0.0000567500000000, 0.0028051600000000 ] - [ 0.0000000000000000, -0.0004180500000000, 0.0023449500000000 ] - [ 0.0000000000000000, -0.0002925800000000, 0.0020372600000000 ] - [ 0.0000000000000000, -0.0004173000000000, 0.0020690100000000 ] - [ 0.0000000000000000, -0.0003252900000000, 0.0002203200000000 ] - [ 0.0000000000000000, 0.0002768400000000, 0.0016707200000000 ] - [ 0.0000000000000000, 0.0002926700000000, 0.0038682200000000 ] - [ 0.0000000000000000, 0.0003060500000000, 0.0026445900000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0014512600000000, -0.0014013000000000, -0.0011687200000000 ] - [ -0.0011289700000000, -0.0014374400000000, -0.0009784200000000 ] - [ -0.0030192200000000, -0.0011629100000000, -0.0006747100000000 ] - [ -0.0011577800000000, -0.0014417600000000, -0.0009138300000000 ] - [ 0.0058807100000000, 0.0001073900000000, 0.0025043500000000 ] - [ 0.0010988500000000, 0.0013667700000000, -0.0009576200000000 ] - [ 0.0011887700000000, 0.0011884700000000, -0.0000492500000000 ] - [ 0.0010835100000000, 0.0014227800000000, -0.0009062700000000 ] - [ -0.0034330300000000, 0.0014580400000000, -0.0014465000000000 ] - [ -0.0011549000000000, 0.0014044600000000, -0.0009265300000000 ] - [ -0.0014167600000000, 0.0013644200000000, -0.0007301100000000 ] - [ -0.0011032400000000, 0.0014229400000000, -0.0009184600000000 ] - [ 0.0012396800000000, -0.0013790200000000, -0.0018335600000000 ] - [ 0.0010998500000000, -0.0014471000000000, -0.0009726400000000 ] - [ 0.0001356300000000, -0.0005291800000000, 0.0006069500000000 ] - [ 0.0010727800000000, -0.0015482800000000, -0.0008480400000000 ] - [ 0.0052711400000000, 0.0027366900000000, 0.0007992300000000 ] - [ 0.0001094000000000, -0.0000043800000000, -0.0009213300000000 ] - [ 0.0000733400000000, -0.0007255800000000, -0.0006317700000000 ] - [ 0.0000285800000000, -0.0003894000000000, -0.0006508700000000 ] - [ 0.0035977500000000, 0.0012573800000000, -0.0022705400000000 ] - [ 0.0000194800000000, 0.0005662900000000, -0.0006195600000000 ] - [ 0.0000665900000000, 0.0006763100000000, -0.0016437800000000 ] - [ 0.0000115700000000, 0.0006034800000000, -0.0008178700000000 ] - [ -0.0002757300000000, -0.0010521300000000, -0.0003848700000000 ] - [ -0.0007746100000000, -0.0014002300000000, -0.0007941800000000 ] - [ 0.0010147000000000, -0.0017236400000000, -0.0006944200000000 ] - [ -0.0002871300000000, -0.0020754700000000, -0.0014089300000000 ] - [ 0.0005696100000000, 0.0008477800000000, -0.0004156300000000 ] - [ 0.0005444500000000, 0.0024777100000000, -0.0009094300000000 ] - [ 0.0007833700000000, 0.0014758700000000, -0.0010607800000000 ] - [ 0.0007063600000000, 0.0015749300000000, -0.0010967900000000 ] - [ -0.0002612300000000, 0.0009655700000000, -0.0004296700000000 ] - [ 0.0009354800000000, 0.0020030200000000, -0.0010584000000000 ] - [ -0.0007313700000000, 0.0015288900000000, -0.0010315500000000 ] - [ -0.0005743700000000, 0.0014975300000000, -0.0009332500000000 ] - [ 0.0005096900000000, -0.0009942500000000, -0.0002566000000000 ] - [ 0.0008060400000000, -0.0014291000000000, -0.0007750800000000 ] - [ 0.0005173900000000, -0.0003698300000000, -0.0017647000000000 ] - [ 0.0004681800000000, -0.0020319900000000, -0.0013885800000000 ] - [ -0.0023608800000000, -0.0016498900000000, -0.0000910300000000 ] - [ -0.0001344600000000, -0.0002549300000000, -0.0006023100000000 ] - [ -0.0002122500000000, -0.0010394900000000, -0.0007393200000000 ] - [ -0.0000119300000000, -0.0004142800000000, -0.0006328200000000 ] - [ -0.0004263600000000, 0.0016723400000000, -0.0009247000000000 ] - [ -0.0002481400000000, 0.0001141200000000, -0.0008509400000000 ] - [ -0.0002660100000000, 0.0013633000000000, -0.0001945500000000 ] - [ -0.0001295900000000, 0.0002175700000000, -0.0004514600000000 ] - [ -0.0301887100000000, 0.0006914200000000, -0.0029303600000000 ] - [ 0.0003454800000000, 0.0002757900000000, 0.0001570900000000 ] - [ 0.0000797600000000, 0.0004019000000000, 0.0001163200000000 ] - [ 0.0004186000000000, 0.0002233800000000, 0.0001712700000000 ] - [ -0.0009943200000000, -0.0002489800000000, 0.0001098100000000 ] - [ 0.0003478200000000, -0.0003520200000000, 0.0001558500000000 ] - [ -0.0009941100000000, -0.0003074500000000, 0.0002512700000000 ] - [ 0.0003475300000000, -0.0002974600000000, 0.0002052600000000 ] - [ 0.0001849200000000, -0.0000223700000000, -0.0002364000000000 ] - [ -0.0003726800000000, -0.0004065000000000, 0.0001267900000000 ] - [ 0.0001846000000000, -0.0000787500000000, 0.0005873400000000 ] - [ -0.0003722000000000, -0.0003652600000000, 0.0002372300000000 ] - [ 0.0064363900000000, 0.0002912100000000, 0.0001506300000000 ] - [ -0.0003632500000000, 0.0002718700000000, 0.0001604600000000 ] - [ -0.0001744500000000, 0.0004022400000000, 0.0001169400000000 ] - [ -0.0004213800000000, 0.0002221500000000, 0.0001718700000000 ] - [ 0.0012108400000000, -0.0000157500000000, 0.0001598100000000 ] - [ 0.0012100600000000, 0.0004384100000000, 0.0002757200000000 ] - [ 0.0008386400000000, 0.0001009300000000, 0.0001330100000000 ] - [ 0.0008379600000000, 0.0003088800000000, 0.0001516300000000 ] - [ 0.0012451400000000, -0.0000006500000000, 0.0002310900000000 ] - [ 0.0008336600000000, -0.0003619200000000, 0.0001813500000000 ] - [ 0.0012454000000000, -0.0000324000000000, 0.0000238300000000 ] - [ 0.0008331900000000, -0.0003815500000000, 0.0002201300000000 ] - [ -0.0006223000000000, 0.0008114600000000, 0.0017994100000000 ] - [ -0.0008269900000000, -0.0004129400000000, 0.0002159700000000 ] - [ -0.0006202200000000, 0.0007951300000000, -0.0014630900000000 ] - [ -0.0008263900000000, -0.0004512400000000, 0.0001747500000000 ] - [ -0.0007370500000000, -0.0014296600000000, 0.0001515900000000 ] - [ -0.0007331200000000, 0.0020498800000000, 0.0002250200000000 ] - [ -0.0008183000000000, 0.0000454600000000, 0.0001322100000000 ] - [ -0.0008179200000000, 0.0003677500000000, 0.0001565900000000 ] - [ 0.0002642100000000, -0.0037082000000000, -0.0009187400000000 ] - [ -0.0000528500000000, -0.0000683000000000, 0.0016439800000000 ] - [ -0.0001711500000000, -0.0015395900000000, 0.0043337800000000 ] - [ -0.0000247600000000, -0.0001728500000000, 0.0028621900000000 ] - [ 0.0002190500000000, 0.0039199300000000, 0.0020141700000000 ] - [ 0.0003020500000000, -0.0042456300000000, 0.0028057300000000 ] - [ -0.0000459100000000, 0.0002804100000000, 0.0021871600000000 ] - [ -0.0001432900000000, -0.0000580600000000, 0.0018677900000000 ] - [ 0.0018335700000000, -0.0017284800000000, 0.0044996000000000 ] - [ 0.0000293400000000, 0.0000699800000000, 0.0023052800000000 ] - [ 0.0016527400000000, -0.0009534400000000, -0.0001205700000000 ] - [ 0.0000457100000000, 0.0000327200000000, 0.0021295300000000 ] - [ 0.0105145100000000, -0.0007486400000000, 0.0013881600000000 ] - [ 0.0000571900000000, 0.0000978000000000, 0.0022142700000000 ] - [ 0.0005197700000000, 0.0007623400000000, 0.0021384600000000 ] - [ 0.0000095300000000, 0.0001145900000000, 0.0021886300000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0004614900000000, -0.0014678000000000, -0.0006944300000000 ] - [ -0.0007891000000000, -0.0014325300000000, -0.0008916000000000 ] - [ 0.0011062900000000, -0.0017145200000000, -0.0012045500000000 ] - [ -0.0007580400000000, -0.0014257700000000, -0.0009508700000000 ] - [ -0.0042709300000000, 0.0028864600000000, -0.0046096600000000 ] - [ 0.0008188600000000, 0.0015013000000000, -0.0009072800000000 ] - [ 0.0007231400000000, 0.0016814200000000, -0.0018198200000000 ] - [ 0.0008325600000000, 0.0014467800000000, -0.0009608800000000 ] - [ 0.0015154200000000, 0.0014031100000000, -0.0004018200000000 ] - [ -0.0007621100000000, 0.0014641400000000, -0.0009402800000000 ] - [ -0.0004955700000000, 0.0015052100000000, -0.0011388700000000 ] - [ -0.0008135100000000, 0.0014475500000000, -0.0009506500000000 ] - [ 0.0006747300000000, -0.0014912600000000, -0.0000318900000000 ] - [ 0.0008147200000000, -0.0014233800000000, -0.0008962000000000 ] - [ 0.0017104200000000, -0.0023094500000000, -0.0024315200000000 ] - [ 0.0008436300000000, -0.0013192100000000, -0.0010146900000000 ] - [ -0.0051255100000000, -0.0037748100000000, -0.0020656800000000 ] - [ -0.0001067900000000, -0.0012539600000000, -0.0004190900000000 ] - [ -0.0000739100000000, -0.0005279300000000, -0.0007108900000000 ] - [ -0.0000274000000000, -0.0008652600000000, -0.0006912000000000 ] - [ -0.0034827900000000, 0.0000043600000000, 0.0007675800000000 ] - [ -0.0000197900000000, 0.0006860900000000, -0.0007218500000000 ] - [ -0.0000599000000000, 0.0005795800000000, 0.0003044400000000 ] - [ -0.0000118500000000, 0.0006498500000000, -0.0005240400000000 ] - [ -0.0016381900000000, -0.0018153500000000, -0.0014834200000000 ] - [ -0.0011381000000000, -0.0014688300000000, -0.0010715200000000 ] - [ -0.0029162100000000, -0.0011699800000000, -0.0011549700000000 ] - [ -0.0016267500000000, -0.0007943300000000, -0.0004589400000000 ] - [ 0.0013419300000000, 0.0020190600000000, -0.0014493600000000 ] - [ 0.0013753000000000, 0.0004006200000000, -0.0009521100000000 ] - [ 0.0011293800000000, 0.0013933800000000, -0.0008047900000000 ] - [ 0.0012069600000000, 0.0012943200000000, -0.0007680300000000 ] - [ -0.0016490700000000, 0.0019026500000000, -0.0014334100000000 ] - [ -0.0028345300000000, 0.0008472800000000, -0.0008244600000000 ] - [ -0.0011809500000000, 0.0013409800000000, -0.0008357900000000 ] - [ -0.0013388000000000, 0.0013697400000000, -0.0009265300000000 ] - [ 0.0014010100000000, -0.0018777400000000, -0.0016096700000000 ] - [ 0.0011073000000000, -0.0014396200000000, -0.0010893700000000 ] - [ 0.0014069100000000, -0.0024856100000000, -0.0001081800000000 ] - [ 0.0014454800000000, -0.0008331600000000, -0.0004728300000000 ] - [ 0.0023784900000000, 0.0004078300000000, -0.0012576900000000 ] - [ 0.0001352200000000, -0.0010019800000000, -0.0007391900000000 ] - [ 0.0002128500000000, -0.0002109000000000, -0.0006032000000000 ] - [ 0.0000119600000000, -0.0008389400000000, -0.0007107000000000 ] - [ 0.0004263400000000, -0.0004198300000000, -0.0004133300000000 ] - [ 0.0002483100000000, 0.0011448100000000, -0.0004884100000000 ] - [ 0.0002661100000000, -0.0001102600000000, -0.0011478100000000 ] - [ 0.0001295900000000, 0.0010390100000000, -0.0008915600000000 ] - [ 0.0314953000000000, -0.0005387600000000, 0.0035556600000000 ] - [ 0.0007860700000000, 0.0002360100000000, 0.0001900600000000 ] - [ 0.0010517400000000, 0.0001082700000000, 0.0002297600000000 ] - [ 0.0007114800000000, 0.0002881900000000, 0.0001745600000000 ] - [ 0.0021267500000000, -0.0002699400000000, 0.0002464500000000 ] - [ 0.0007836200000000, -0.0001572600000000, 0.0001907100000000 ] - [ 0.0021265900000000, -0.0002156400000000, 0.0000802300000000 ] - [ 0.0007834000000000, -0.0002105600000000, 0.0001399500000000 ] - [ -0.0013152500000000, -0.0004869200000000, 0.0005789000000000 ] - [ -0.0007593100000000, -0.0001036300000000, 0.0002188600000000 ] - [ -0.0013151400000000, -0.0004289400000000, -0.0002355800000000 ] - [ -0.0007585700000000, -0.0001455000000000, 0.0001086900000000 ] - [ -0.0074786100000000, 0.0002153400000000, 0.0001942800000000 ] - [ -0.0007675300000000, 0.0002393800000000, 0.0001869300000000 ] - [ -0.0009567800000000, 0.0001074600000000, 0.0002294100000000 ] - [ -0.0007090700000000, 0.0002892700000000, 0.0001741400000000 ] - [ -0.0000830900000000, 0.0005304500000000, 0.0001857000000000 ] - [ -0.0000835700000000, 0.0000678700000000, 0.0000704500000000 ] - [ 0.0002903400000000, 0.0004105300000000, 0.0002130800000000 ] - [ 0.0002897700000000, 0.0002014200000000, 0.0001938800000000 ] - [ -0.0001187600000000, -0.0005112400000000, 0.0001121300000000 ] - [ 0.0002956700000000, -0.0001484900000000, 0.0001647500000000 ] - [ -0.0001187700000000, -0.0004806500000000, 0.0003271800000000 ] - [ 0.0002952000000000, -0.0001276000000000, 0.0001265700000000 ] - [ -0.0004995500000000, -0.0013263900000000, -0.0014599300000000 ] - [ -0.0003024600000000, -0.0000976800000000, 0.0001299800000000 ] - [ -0.0004971500000000, -0.0013099000000000, 0.0018136700000000 ] - [ -0.0003019600000000, -0.0000582200000000, 0.0001725100000000 ] - [ -0.0003884200000000, 0.0019493400000000, 0.0001942500000000 ] - [ -0.0003843000000000, -0.0015443300000000, 0.0001220600000000 ] - [ -0.0003102200000000, 0.0004657000000000, 0.0002141700000000 ] - [ -0.0003103000000000, 0.0001418600000000, 0.0001886800000000 ] - [ -0.0002827000000000, 0.0031272400000000, 0.0052956500000000 ] - [ 0.0000538100000000, -0.0005038600000000, 0.0027365700000000 ] - [ 0.0001460800000000, 0.0009600400000000, 0.0000360100000000 ] - [ 0.0000264000000000, -0.0004014600000000, 0.0015177800000000 ] - [ -0.0002155900000000, -0.0033397900000000, 0.0023752900000000 ] - [ -0.0003374200000000, 0.0048134800000000, 0.0015814300000000 ] - [ 0.0000459100000000, 0.0002932800000000, 0.0021940000000000 ] - [ 0.0001363300000000, 0.0006367400000000, 0.0025108700000000 ] - [ -0.0018371100000000, 0.0011590000000000, -0.0001327300000000 ] - [ -0.0000301400000000, -0.0006484000000000, 0.0020743900000000 ] - [ -0.0016542000000000, 0.0003831800000000, 0.0045147500000000 ] - [ -0.0000427800000000, -0.0006103700000000, 0.0022536200000000 ] - [ -0.0106851200000000, 0.0013496100000000, 0.0030066700000000 ] - [ -0.0000534200000000, 0.0004776400000000, 0.0021660600000000 ] - [ -0.0005160000000000, -0.0001894100000000, 0.0022456800000000 ] - [ -0.0000128400000000, 0.0004605800000000, 0.0021928200000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0008388100000000, -0.0011854700000000, -0.0007480000000000 ] - [ -0.0009486600000000, -0.0017112300000000, -0.0010510900000000 ] - [ -0.0004423000000000, -0.0009354400000000, -0.0007778000000000 ] - [ -0.0008903600000000, -0.0018252400000000, -0.0009921400000000 ] - [ -0.0005553200000000, 0.0041948500000000, -0.0024631300000000 ] - [ 0.0009013000000000, 0.0008960500000000, -0.0008953500000000 ] - [ 0.0008938600000000, 0.0020299100000000, -0.0014249400000000 ] - [ 0.0009687900000000, 0.0011250300000000, -0.0008476900000000 ] - [ -0.0004450300000000, 0.0018581300000000, -0.0008895700000000 ] - [ -0.0009991500000000, 0.0010382900000000, -0.0008463900000000 ] - [ -0.0008073300000000, 0.0017692900000000, -0.0011057100000000 ] - [ -0.0009898600000000, 0.0011539900000000, -0.0008646500000000 ] - [ 0.0011288900000000, -0.0010605200000000, -0.0005772200000000 ] - [ 0.0008726000000000, -0.0017471200000000, -0.0010636700000000 ] - [ 0.0021509100000000, 0.0002587500000000, -0.0014885900000000 ] - [ 0.0007428100000000, -0.0020164600000000, -0.0008681900000000 ] - [ 0.0032224100000000, 0.0050286000000000, 0.0008470500000000 ] - [ 0.0003055800000000, -0.0024671700000000, -0.0002790200000000 ] - [ -0.0002160500000000, -0.0002038400000000, -0.0004004000000000 ] - [ 0.0000896000000000, -0.0012003600000000, -0.0006973000000000 ] - [ 0.0004061200000000, 0.0037697400000000, -0.0010467200000000 ] - [ -0.0000575100000000, -0.0005231700000000, -0.0006550700000000 ] - [ 0.0000796900000000, 0.0021827800000000, -0.0004069700000000 ] - [ -0.0000235000000000, -0.0002436800000000, -0.0007898100000000 ] - [ -0.0009844300000000, -0.0012199600000000, -0.0016459100000000 ] - [ -0.0009420200000000, -0.0016687300000000, -0.0005461200000000 ] - [ -0.0002649200000000, 0.0022241000000000, -0.0017395000000000 ] - [ -0.0009266400000000, -0.0027329900000000, -0.0017534400000000 ] - [ 0.0003444500000000, 0.0006804500000000, -0.0002092700000000 ] - [ 0.0022620300000000, 0.0015847100000000, -0.0015621200000000 ] - [ 0.0008621300000000, 0.0013429300000000, -0.0010903200000000 ] - [ 0.0012290800000000, 0.0014170000000000, -0.0005563300000000 ] - [ -0.0014631500000000, -0.0005033800000000, 0.0000748900000000 ] - [ 0.0008303300000000, -0.0000696200000000, -0.0030186800000000 ] - [ -0.0010151700000000, 0.0012029900000000, -0.0012390200000000 ] - [ -0.0010895500000000, 0.0011781800000000, -0.0000445700000000 ] - [ 0.0012432600000000, -0.0011528000000000, -0.0011400200000000 ] - [ 0.0008204700000000, -0.0015739200000000, -0.0007244700000000 ] - [ 0.0025749700000000, -0.0014391900000000, -0.0005071600000000 ] - [ 0.0004159100000000, -0.0022986700000000, -0.0015325900000000 ] - [ -0.0012810300000000, 0.0007632900000000, -0.0006662400000000 ] - [ 0.0002023400000000, -0.0014746200000000, -0.0006682100000000 ] - [ -0.0000882300000000, -0.0000790200000000, -0.0008985800000000 ] - [ 0.0000165300000000, -0.0010303700000000, -0.0005890100000000 ] - [ 0.0002793000000000, 0.0006420100000000, -0.0003099200000000 ] - [ -0.0002989600000000, 0.0002565400000000, -0.0010252900000000 ] - [ 0.0001509700000000, 0.0005593100000000, -0.0008476100000000 ] - [ -0.0001222100000000, 0.0003446000000000, -0.0006298500000000 ] - [ 0.0010410100000000, -0.0238691900000000, 0.0021264800000000 ] - [ 0.0005847500000000, 0.0009963700000000, 0.0002484700000000 ] - [ 0.0007111100000000, -0.0002315900000000, 0.0001108300000000 ] - [ 0.0005321500000000, 0.0005952100000000, 0.0002099600000000 ] - [ 0.0006091600000000, 0.0001337200000000, -0.0029471000000000 ] - [ 0.0006084800000000, 0.0003227100000000, 0.0003699300000000 ] - [ 0.0005534400000000, 0.0001373900000000, 0.0032906100000000 ] - [ 0.0006622100000000, 0.0003228100000000, -0.0000946200000000 ] - [ -0.0003884500000000, -0.0005696300000000, -0.0001141100000000 ] - [ -0.0006748500000000, 0.0001727200000000, 0.0002776400000000 ] - [ -0.0003311800000000, -0.0005681400000000, 0.0006296900000000 ] - [ -0.0007157300000000, 0.0001722800000000, -0.0000294900000000 ] - [ -0.0006116800000000, -0.0017036200000000, 0.0001236800000000 ] - [ -0.0005804600000000, 0.0008278100000000, 0.0002519700000000 ] - [ -0.0007113400000000, -0.0001023600000000, 0.0001139500000000 ] - [ -0.0005311200000000, 0.0005546800000000, 0.0002066800000000 ] - [ 0.0007503700000000, 0.0003812800000000, 0.0001585600000000 ] - [ 0.0002922900000000, 0.0003829200000000, 0.0001833100000000 ] - [ 0.0006194600000000, 0.0002816700000000, 0.0002045800000000 ] - [ 0.0004101000000000, 0.0002827800000000, 0.0001483100000000 ] - [ 0.0003407600000000, -0.0005778800000000, 0.0002664500000000 ] - [ 0.0006927300000000, -0.0000222000000000, 0.0000885800000000 ] - [ 0.0003103700000000, -0.0005790600000000, 0.0000668500000000 ] - [ 0.0006719200000000, -0.0000216200000000, 0.0002180200000000 ] - [ 0.0004873900000000, -0.0005151500000000, 0.0015650300000000 ] - [ -0.0007629000000000, 0.0000868600000000, 0.0000147100000000 ] - [ 0.0005025400000000, -0.0005179100000000, -0.0011648600000000 ] - [ -0.0007232300000000, 0.0000874900000000, 0.0002866900000000 ] - [ -0.0023730800000000, 0.0025400600000000, 0.0001837800000000 ] - [ 0.0011151200000000, 0.0025204500000000, 0.0001163700000000 ] - [ -0.0006786200000000, 0.0003169600000000, 0.0001996800000000 ] - [ -0.0003552000000000, 0.0003178600000000, 0.0001567400000000 ] - [ -0.0028371500000000, -0.0016913300000000, 0.0067999300000000 ] - [ 0.0005032700000000, 0.0010454300000000, 0.0010109700000000 ] - [ -0.0018432300000000, -0.0012277600000000, -0.0015363100000000 ] - [ 0.0002935100000000, 0.0007199500000000, 0.0032480300000000 ] - [ 0.0022540600000000, 0.0055171500000000, 0.0025098500000000 ] - [ -0.0052676600000000, 0.0072688100000000, 0.0013487800000000 ] - [ 0.0001988500000000, 0.0000473900000000, 0.0021849400000000 ] - [ -0.0004157500000000, 0.0008540000000000, 0.0020374400000000 ] - [ -0.0005607100000000, -0.0003433000000000, 0.0015042900000000 ] - [ 0.0000823700000000, 0.0003525400000000, 0.0023472400000000 ] - [ -0.0007516800000000, -0.0003675200000000, 0.0032509400000000 ] - [ 0.0000959000000000, 0.0001651200000000, 0.0020562900000000 ] - [ -0.0010757200000000, -0.0032281300000000, 0.0023875700000000 ] - [ 0.0001044800000000, 0.0012499900000000, 0.0021200500000000 ] - [ -0.0001635300000000, -0.0004854800000000, 0.0022608000000000 ] - [ 0.0000213000000000, 0.0008288600000000, 0.0022035200000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0010763000000000, -0.0016839700000000, -0.0011210700000000 ] - [ -0.0009704000000000, -0.0011590300000000, -0.0008187200000000 ] - [ -0.0014771200000000, -0.0019347600000000, -0.0010880600000000 ] - [ -0.0010264600000000, -0.0010430100000000, -0.0008722500000000 ] - [ 0.0024205600000000, -0.0013214500000000, 0.0005710900000000 ] - [ 0.0010196100000000, 0.0019735100000000, -0.0009682500000000 ] - [ 0.0010236200000000, 0.0008372300000000, -0.0004372000000000 ] - [ 0.0009495100000000, 0.0017451800000000, -0.0010202200000000 ] - [ -0.0014817600000000, 0.0010117900000000, -0.0009785600000000 ] - [ -0.0009188700000000, 0.0018305700000000, -0.0010196900000000 ] - [ -0.0011075300000000, 0.0010989800000000, -0.0007594600000000 ] - [ -0.0009279800000000, 0.0017170700000000, -0.0010047600000000 ] - [ 0.0007898300000000, -0.0018083300000000, -0.0012951200000000 ] - [ 0.0010440100000000, -0.0011233800000000, -0.0008047900000000 ] - [ -0.0002617100000000, -0.0031080700000000, -0.0003489200000000 ] - [ 0.0011776800000000, -0.0008491100000000, -0.0009957500000000 ] - [ -0.0029893400000000, -0.0060574700000000, -0.0020818900000000 ] - [ -0.0003084400000000, 0.0012245700000000, -0.0010652900000000 ] - [ 0.0002140000000000, -0.0010453200000000, -0.0009437400000000 ] - [ -0.0000893800000000, -0.0000497100000000, -0.0006457300000000 ] - [ -0.0004062500000000, -0.0025336900000000, -0.0002868900000000 ] - [ 0.0000553800000000, 0.0017730100000000, -0.0006845500000000 ] - [ -0.0000808500000000, -0.0009374500000000, -0.0009347300000000 ] - [ 0.0000220900000000, 0.0014962300000000, -0.0005537000000000 ] - [ -0.0009286100000000, -0.0016539300000000, -0.0002199200000000 ] - [ -0.0009699700000000, -0.0011998100000000, -0.0013171800000000 ] - [ -0.0016075500000000, -0.0053044000000000, 0.0000308100000000 ] - [ -0.0009910000000000, -0.0001402100000000, -0.0001174500000000 ] - [ 0.0015608300000000, 0.0021896400000000, -0.0016553600000000 ] - [ -0.0003579200000000, 0.0012807900000000, -0.0002954600000000 ] - [ 0.0010482700000000, 0.0015286600000000, -0.0007756200000000 ] - [ 0.0006808800000000, 0.0014516900000000, -0.0013102400000000 ] - [ -0.0004557000000000, 0.0033586000000000, -0.0019327500000000 ] - [ -0.0027387200000000, 0.0028678100000000, 0.0011409400000000 ] - [ -0.0008970700000000, 0.0016673400000000, -0.0006306600000000 ] - [ -0.0008217600000000, 0.0016922400000000, -0.0018251100000000 ] - [ 0.0006652900000000, -0.0017239800000000, -0.0007275500000000 ] - [ 0.0010913400000000, -0.0012935400000000, -0.0011393200000000 ] - [ -0.0006732600000000, -0.0014314600000000, -0.0013597400000000 ] - [ 0.0014932400000000, -0.0005652400000000, -0.0003304800000000 ] - [ 0.0012844400000000, -0.0020235300000000, -0.0006732500000000 ] - [ -0.0001992000000000, 0.0002223800000000, -0.0006735100000000 ] - [ 0.0000891100000000, -0.0011728400000000, -0.0004447100000000 ] - [ -0.0000163500000000, -0.0002172700000000, -0.0007546400000000 ] - [ -0.0002784900000000, 0.0006181200000000, -0.0010291300000000 ] - [ 0.0003014700000000, 0.0009946400000000, -0.0003126500000000 ] - [ -0.0001511900000000, 0.0006972800000000, -0.0004912900000000 ] - [ 0.0001237500000000, 0.0009057700000000, -0.0007121000000000 ] - [ -0.0001871500000000, 0.0245023900000000, -0.0020604400000000 ] - [ 0.0005450600000000, -0.0004861600000000, 0.0000986200000000 ] - [ 0.0004169900000000, 0.0007425300000000, 0.0002374200000000 ] - [ 0.0005971400000000, -0.0000844900000000, 0.0001357300000000 ] - [ 0.0005172100000000, -0.0006582400000000, 0.0032814900000000 ] - [ 0.0005216500000000, -0.0008339700000000, -0.0000254300000000 ] - [ 0.0005740700000000, -0.0006544900000000, -0.0029275300000000 ] - [ 0.0004671700000000, -0.0008337600000000, 0.0004432000000000 ] - [ -0.0007386900000000, 0.0000558300000000, 0.0004612800000000 ] - [ -0.0004551200000000, -0.0006834100000000, 0.0000672600000000 ] - [ -0.0007956200000000, 0.0000574200000000, -0.0002827600000000 ] - [ -0.0004126500000000, -0.0006837000000000, 0.0003771300000000 ] - [ -0.0005354100000000, 0.0022169800000000, 0.0002202000000000 ] - [ -0.0005482300000000, -0.0003179700000000, 0.0000950500000000 ] - [ -0.0004165500000000, 0.0006132500000000, 0.0002333400000000 ] - [ -0.0005983700000000, -0.0000440800000000, 0.0001393200000000 ] - [ 0.0003797800000000, 0.0001265000000000, 0.0001870400000000 ] - [ 0.0008383200000000, 0.0001283400000000, 0.0001637900000000 ] - [ 0.0005116000000000, 0.0002274300000000, 0.0001412700000000 ] - [ 0.0007194900000000, 0.0002286100000000, 0.0001976600000000 ] - [ 0.0007890500000000, 0.0000713500000000, 0.0000801100000000 ] - [ 0.0004384400000000, -0.0004902900000000, 0.0002578300000000 ] - [ 0.0008207200000000, 0.0000702100000000, 0.0002800200000000 ] - [ 0.0004582800000000, -0.0004898700000000, 0.0001291600000000 ] - [ -0.0016175700000000, 0.0000166700000000, -0.0012188600000000 ] - [ -0.0003694000000000, -0.0005989100000000, 0.0003308700000000 ] - [ -0.0016351100000000, 0.0000140500000000, 0.0015147700000000 ] - [ -0.0004076700000000, -0.0005984400000000, 0.0000618900000000 ] - [ 0.0012218300000000, -0.0020119900000000, 0.0001608300000000 ] - [ -0.0022638600000000, -0.0020315000000000, 0.0002301600000000 ] - [ -0.0004525400000000, 0.0001919700000000, 0.0001464100000000 ] - [ -0.0007752000000000, 0.0001930000000000, 0.0001892400000000 ] - [ 0.0028482700000000, 0.0011488500000000, -0.0024424000000000 ] - [ -0.0004958600000000, -0.0016183500000000, 0.0033615700000000 ] - [ 0.0018485500000000, 0.0006546100000000, 0.0059338700000000 ] - [ -0.0002885300000000, -0.0012979000000000, 0.0011353600000000 ] - [ -0.0022144000000000, -0.0049168500000000, 0.0018880600000000 ] - [ 0.0053416000000000, -0.0067850400000000, 0.0030411300000000 ] - [ -0.0001962400000000, 0.0005248600000000, 0.0021957100000000 ] - [ 0.0004134500000000, -0.0002762700000000, 0.0023455400000000 ] - [ 0.0005661200000000, -0.0002481100000000, 0.0028909600000000 ] - [ -0.0000849100000000, -0.0009285200000000, 0.0020307600000000 ] - [ 0.0007569700000000, -0.0002118400000000, 0.0011206000000000 ] - [ -0.0000948800000000, -0.0007401400000000, 0.0023285400000000 ] - [ 0.0011078800000000, 0.0038065200000000, 0.0019770400000000 ] - [ -0.0001032500000000, -0.0006765300000000, 0.0022598300000000 ] - [ 0.0001672600000000, 0.0010636000000000, 0.0021245900000000 ] - [ -0.0000254100000000, -0.0002562800000000, 0.0021774200000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0010407200000000, -0.0014141800000000, -0.0013241200000000 ] - [ -0.0009296800000000, -0.0015327400000000, -0.0010597000000000 ] - [ -0.0001578200000000, -0.0013483800000000, -0.0004921900000000 ] - [ -0.0009847400000000, -0.0014050700000000, -0.0008286500000000 ] - [ 0.0031836400000000, 0.0002246900000000, 0.0037782200000000 ] - [ 0.0009324900000000, 0.0013188800000000, -0.0007703300000000 ] - [ 0.0013760800000000, 0.0015294200000000, -0.0021297800000000 ] - [ 0.0009795200000000, 0.0014657300000000, -0.0010776800000000 ] - [ -0.0017509600000000, 0.0014768800000000, -0.0005847500000000 ] - [ -0.0009728400000000, 0.0013146500000000, -0.0007765400000000 ] - [ -0.0008911600000000, 0.0014951500000000, -0.0013715400000000 ] - [ -0.0009580300000000, 0.0014755100000000, -0.0010727400000000 ] - [ 0.0004193600000000, -0.0014539900000000, -0.0019704100000000 ] - [ 0.0008926800000000, -0.0015424400000000, -0.0010694800000000 ] - [ 0.0031928700000000, -0.0017289800000000, 0.0004094200000000 ] - [ 0.0010208700000000, -0.0013911200000000, -0.0008078800000000 ] - [ 0.0016140800000000, 0.0010819100000000, 0.0022127700000000 ] - [ -0.0000755000000000, -0.0003408000000000, -0.0000815200000000 ] - [ 0.0002341900000000, -0.0004215400000000, -0.0015144000000000 ] - [ 0.0000197500000000, -0.0008721900000000, -0.0010015100000000 ] - [ -0.0013458000000000, -0.0004011000000000, 0.0032067300000000 ] - [ 0.0000535500000000, 0.0005069100000000, -0.0005987300000000 ] - [ -0.0011863300000000, 0.0013564000000000, -0.0024695600000000 ] - [ -0.0000318800000000, 0.0005346500000000, -0.0007865800000000 ] - [ -0.0009174800000000, -0.0023219900000000, -0.0023111400000000 ] - [ -0.0008473000000000, -0.0012082700000000, -0.0011309900000000 ] - [ -0.0016001300000000, -0.0021860300000000, 0.0022859700000000 ] - [ -0.0009705200000000, -0.0019782700000000, -0.0009137900000000 ] - [ 0.0008819600000000, 0.0012376700000000, -0.0003575900000000 ] - [ 0.0018025600000000, 0.0004955100000000, 0.0001000800000000 ] - [ 0.0009476100000000, 0.0014403200000000, -0.0012279900000000 ] - [ 0.0006878500000000, 0.0018694800000000, -0.0017736100000000 ] - [ -0.0005067300000000, 0.0018731400000000, -0.0002753100000000 ] - [ -0.0001340600000000, -0.0007261400000000, 0.0008448900000000 ] - [ -0.0011405600000000, 0.0011464500000000, -0.0014570900000000 ] - [ -0.0009104500000000, 0.0020133900000000, -0.0021554800000000 ] - [ 0.0013991600000000, -0.0021145200000000, -0.0020616800000000 ] - [ 0.0009736000000000, -0.0013487700000000, -0.0009661700000000 ] - [ -0.0000740600000000, -0.0007457200000000, -0.0003871100000000 ] - [ 0.0008007000000000, -0.0017725500000000, -0.0010446000000000 ] - [ 0.0005866400000000, -0.0004509700000000, 0.0003266500000000 ] - [ -0.0000022400000000, -0.0006874900000000, -0.0005084400000000 ] - [ -0.0001575500000000, -0.0005932200000000, -0.0012565300000000 ] - [ -0.0000079000000000, -0.0006595800000000, -0.0008139700000000 ] - [ -0.0002244400000000, 0.0011303200000000, -0.0006352200000000 ] - [ -0.0002089000000000, 0.0001643900000000, -0.0005719900000000 ] - [ 0.0001766300000000, 0.0003520900000000, -0.0009812800000000 ] - [ 0.0001951400000000, 0.0009868400000000, -0.0008075200000000 ] - [ -0.0027093400000000, 0.0023599100000000, -0.0229337800000000 ] - [ 0.0005488900000000, 0.0003297700000000, 0.0000377400000000 ] - [ 0.0005075500000000, 0.0001924600000000, 0.0010619500000000 ] - [ 0.0005631800000000, 0.0002925500000000, 0.0002937300000000 ] - [ 0.0006496300000000, -0.0033439400000000, 0.0036464000000000 ] - [ 0.0005978500000000, 0.0000126900000000, 0.0002303700000000 ] - [ 0.0004956100000000, 0.0028791600000000, 0.0036756900000000 ] - [ 0.0005475000000000, -0.0004533300000000, 0.0002299100000000 ] - [ -0.0009741800000000, -0.0007109300000000, 0.0003618600000000 ] - [ -0.0006293900000000, -0.0000527600000000, 0.0002012300000000 ] - [ -0.0001554800000000, 0.0000338300000000, 0.0003601900000000 ] - [ -0.0005186100000000, -0.0003611400000000, 0.0002010700000000 ] - [ -0.0005536200000000, 0.0002083100000000, -0.0015819400000000 ] - [ -0.0005517900000000, 0.0003334100000000, 0.0000700800000000 ] - [ -0.0005073700000000, 0.0001961000000000, 0.0006882800000000 ] - [ -0.0005637000000000, 0.0002891400000000, 0.0002728300000000 ] - [ 0.0006673300000000, 0.0002647700000000, -0.0000830700000000 ] - [ 0.0005521700000000, 0.0002412400000000, -0.0000819800000000 ] - [ 0.0005440400000000, 0.0002309400000000, 0.0003660000000000 ] - [ 0.0005248000000000, 0.0002866200000000, 0.0003657700000000 ] - [ 0.0004127300000000, -0.0001477100000000, 0.0002454400000000 ] - [ 0.0006119500000000, -0.0003005700000000, 0.0001756500000000 ] - [ 0.0006243900000000, -0.0003487000000000, 0.0002445300000000 ] - [ 0.0005731100000000, -0.0001708300000000, 0.0001751100000000 ] - [ 0.0010643900000000, 0.0010778400000000, 0.0019683900000000 ] - [ -0.0005664300000000, -0.0003684500000000, 0.0001855600000000 ] - [ -0.0022028400000000, -0.0016546400000000, 0.0019786100000000 ] - [ -0.0006078400000000, -0.0000973000000000, 0.0001851000000000 ] - [ -0.0006137000000000, 0.0001938900000000, -0.0006413100000000 ] - [ -0.0005414200000000, 0.0002707000000000, -0.0006403200000000 ] - [ -0.0005494800000000, 0.0002396900000000, 0.0004892200000000 ] - [ -0.0005243300000000, 0.0002808200000000, 0.0004886600000000 ] - [ -0.0029410800000000, 0.0049543900000000, 0.0062117700000000 ] - [ -0.0002436600000000, -0.0003362000000000, 0.0020645100000000 ] - [ 0.0020886200000000, -0.0035134100000000, 0.0053919100000000 ] - [ 0.0001551300000000, -0.0000429300000000, 0.0025454300000000 ] - [ -0.0001182800000000, 0.0013639000000000, 0.0008120500000000 ] - [ 0.0003684600000000, -0.0007419700000000, -0.0026976700000000 ] - [ 0.0000178800000000, -0.0000370000000000, 0.0029562400000000 ] - [ -0.0000266200000000, 0.0006745600000000, 0.0041671600000000 ] - [ 0.0010563000000000, -0.0009937900000000, 0.0031544300000000 ] - [ 0.0000199400000000, 0.0000907700000000, 0.0022350800000000 ] - [ -0.0010735100000000, -0.0000727900000000, 0.0034831800000000 ] - [ -0.0000156500000000, -0.0005355400000000, 0.0021761900000000 ] - [ -0.0003178700000000, 0.0001816700000000, -0.0025461600000000 ] - [ 0.0000026500000000, 0.0003378700000000, 0.0018529900000000 ] - [ -0.0000332300000000, 0.0002608200000000, 0.0037103700000000 ] - [ 0.0000021600000000, 0.0003617300000000, 0.0025063700000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0008712900000000, -0.0014566200000000, -0.0005456900000000 ] - [ -0.0009889600000000, -0.0013372800000000, -0.0008113800000000 ] - [ -0.0017588500000000, -0.0015213700000000, -0.0013728000000000 ] - [ -0.0009320800000000, -0.0014619300000000, -0.0010342400000000 ] - [ -0.0014150100000000, 0.0026975000000000, -0.0057179000000000 ] - [ 0.0009871600000000, 0.0015501800000000, -0.0010957500000000 ] - [ 0.0005449000000000, 0.0013359700000000, 0.0002661300000000 ] - [ 0.0009380400000000, 0.0014048600000000, -0.0007888600000000 ] - [ -0.0001681000000000, 0.0013925200000000, -0.0012836500000000 ] - [ -0.0009456300000000, 0.0015549200000000, -0.0010912900000000 ] - [ -0.0010214400000000, 0.0013724900000000, -0.0004913900000000 ] - [ -0.0009591500000000, 0.0013958700000000, -0.0007958300000000 ] - [ 0.0015048000000000, -0.0014179800000000, 0.0001035500000000 ] - [ 0.0010237500000000, -0.0013275400000000, -0.0008004900000000 ] - [ -0.0013200900000000, -0.0011192800000000, -0.0022284800000000 ] - [ 0.0008973800000000, -0.0014755800000000, -0.0010528700000000 ] - [ -0.0015827300000000, -0.0022961600000000, -0.0035620000000000 ] - [ 0.0000746100000000, -0.0009107700000000, -0.0012595700000000 ] - [ -0.0002390900000000, -0.0008341100000000, 0.0001736800000000 ] - [ -0.0000199200000000, -0.0003761000000000, -0.0003419600000000 ] - [ 0.0015397000000000, 0.0016501700000000, -0.0047763500000000 ] - [ -0.0000542900000000, 0.0007465000000000, -0.0007439700000000 ] - [ 0.0011707000000000, -0.0000990400000000, 0.0011141300000000 ] - [ 0.0000311000000000, 0.0007186100000000, -0.0005552100000000 ] - [ -0.0009997700000000, -0.0005417900000000, 0.0004471500000000 ] - [ -0.0010658800000000, -0.0016640800000000, -0.0007361400000000 ] - [ -0.0002873600000000, -0.0008031500000000, -0.0040793900000000 ] - [ -0.0009441900000000, -0.0008884400000000, -0.0009487600000000 ] - [ 0.0010294100000000, 0.0016341000000000, -0.0015107200000000 ] - [ 0.0001066700000000, 0.0023778100000000, -0.0019694100000000 ] - [ 0.0009632300000000, 0.0014286700000000, -0.0006360000000000 ] - [ 0.0012202300000000, 0.0010028800000000, -0.0000915000000000 ] - [ -0.0014045300000000, 0.0009972200000000, -0.0015967700000000 ] - [ -0.0017714000000000, 0.0035817800000000, -0.0027338100000000 ] - [ -0.0007731800000000, 0.0017187600000000, -0.0004113700000000 ] - [ -0.0010016700000000, 0.0008596400000000, 0.0002903700000000 ] - [ 0.0005068700000000, -0.0007574500000000, 0.0001959200000000 ] - [ 0.0009389800000000, -0.0015204000000000, -0.0009000200000000 ] - [ 0.0019855000000000, -0.0021218600000000, -0.0014727200000000 ] - [ 0.0011121500000000, -0.0010921200000000, -0.0008152400000000 ] - [ -0.0005900800000000, -0.0008018400000000, -0.0016630100000000 ] - [ 0.0000021500000000, -0.0005628600000000, -0.0008329200000000 ] - [ 0.0001608300000000, -0.0006578300000000, -0.0000851200000000 ] - [ 0.0000083900000000, -0.0005895700000000, -0.0005303500000000 ] - [ 0.0002241600000000, 0.0001253700000000, -0.0007081300000000 ] - [ 0.0002108600000000, 0.0010911300000000, -0.0007710000000000 ] - [ -0.0001764400000000, 0.0009021200000000, -0.0003564600000000 ] - [ -0.0001922400000000, 0.0002675500000000, -0.0005335500000000 ] - [ 0.0037727700000000, -0.0018301400000000, 0.0235214700000000 ] - [ 0.0005816100000000, 0.0001798100000000, 0.0003092900000000 ] - [ 0.0006209400000000, 0.0003185000000000, -0.0007150100000000 ] - [ 0.0005661700000000, 0.0002181200000000, 0.0000519000000000 ] - [ 0.0004781200000000, 0.0028745700000000, -0.0033309600000000 ] - [ 0.0005326300000000, -0.0005245900000000, 0.0001163500000000 ] - [ 0.0006321200000000, -0.0033492900000000, -0.0033013200000000 ] - [ 0.0005822500000000, -0.0000577400000000, 0.0001157600000000 ] - [ -0.0001507700000000, 0.0002019400000000, -0.0000139900000000 ] - [ -0.0005008800000000, -0.0004586300000000, 0.0001451000000000 ] - [ -0.0009705400000000, -0.0005413200000000, -0.0000154900000000 ] - [ -0.0006106500000000, -0.0001505300000000, 0.0001448400000000 ] - [ -0.0005970900000000, 0.0003041900000000, 0.0019274300000000 ] - [ -0.0005781000000000, 0.0001762700000000, 0.0002768000000000 ] - [ -0.0006199100000000, 0.0003149500000000, -0.0003404800000000 ] - [ -0.0005657300000000, 0.0002214200000000, 0.0000731300000000 ] - [ 0.0004617000000000, 0.0002451000000000, 0.0004284700000000 ] - [ 0.0005776400000000, 0.0002695800000000, 0.0004291300000000 ] - [ 0.0005864100000000, 0.0002799600000000, -0.0000200500000000 ] - [ 0.0006047600000000, 0.0002232900000000, -0.0000200400000000 ] - [ 0.0007157800000000, -0.0003608900000000, 0.0001020400000000 ] - [ 0.0005182600000000, -0.0002112600000000, 0.0001715300000000 ] - [ 0.0005055800000000, -0.0001619700000000, 0.0001009600000000 ] - [ 0.0005564400000000, -0.0003399500000000, 0.0001711500000000 ] - [ -0.0022124100000000, -0.0016018500000000, -0.0016327200000000 ] - [ -0.0005643100000000, -0.0001431000000000, 0.0001618600000000 ] - [ 0.0010563400000000, 0.0011297500000000, -0.0016222900000000 ] - [ -0.0005219900000000, -0.0004131400000000, 0.0001613500000000 ] - [ -0.0005107500000000, 0.0003075300000000, 0.0009868800000000 ] - [ -0.0005840200000000, 0.0002475300000000, 0.0009877000000000 ] - [ -0.0005816000000000, 0.0002718000000000, -0.0001432400000000 ] - [ -0.0006061900000000, 0.0002277900000000, -0.0001432600000000 ] - [ 0.0029826600000000, -0.0055660500000000, -0.0018581400000000 ] - [ 0.0002464200000000, -0.0002388100000000, 0.0023225400000000 ] - [ -0.0020710800000000, 0.0028999900000000, -0.0010024000000000 ] - [ -0.0001541700000000, -0.0005316100000000, 0.0018287100000000 ] - [ 0.0001161200000000, -0.0008122500000000, 0.0035726400000000 ] - [ -0.0003772700000000, 0.0013386700000000, 0.0070782400000000 ] - [ -0.0000149000000000, 0.0006164800000000, 0.0014253000000000 ] - [ 0.0000251700000000, -0.0001013200000000, 0.0002128800000000 ] - [ -0.0010617400000000, 0.0004154400000000, 0.0012415800000000 ] - [ -0.0000219900000000, -0.0006682800000000, 0.0021468400000000 ] - [ 0.0010734300000000, -0.0004992100000000, 0.0008874600000000 ] - [ 0.0000179500000000, -0.0000415900000000, 0.0022050000000000 ] - [ 0.0003397200000000, 0.0003896200000000, 0.0069195400000000 ] - [ 0.0000004900000000, 0.0002342100000000, 0.0025277400000000 ] - [ 0.0000330800000000, 0.0003147300000000, 0.0006735900000000 ] - [ -0.0000066800000000, 0.0002108600000000, 0.0018753100000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0022749200000000, -0.0022320800000000, -0.0007244600000000 ] - [ -0.0022362300000000, -0.0007375600000000, -0.0007138000000000 ] - [ -0.0013427200000000, -0.0016121100000000, -0.0011397800000000 ] - [ -0.0013442700000000, -0.0011301200000000, -0.0011833800000000 ] - [ -0.0007765800000000, 0.0025828200000000, -0.0003371200000000 ] - [ 0.0000255400000000, 0.0009818400000000, -0.0007346900000000 ] - [ 0.0002041900000000, 0.0017007500000000, -0.0011396800000000 ] - [ 0.0007387900000000, 0.0012596600000000, -0.0010385700000000 ] - [ -0.0026910000000000, 0.0002738200000000, -0.0015397600000000 ] - [ -0.0018861900000000, 0.0018902700000000, -0.0011353200000000 ] - [ -0.0017004300000000, 0.0011669900000000, -0.0007186700000000 ] - [ -0.0011703300000000, 0.0016077300000000, -0.0008253300000000 ] - [ -0.0003649200000000, -0.0006456100000000, -0.0011337300000000 ] - [ -0.0003244600000000, -0.0021281800000000, -0.0011478500000000 ] - [ 0.0005640200000000, -0.0012575700000000, -0.0007301800000000 ] - [ 0.0005658800000000, -0.0017395300000000, -0.0006802100000000 ] - [ 0.0005276600000000, -0.0006255300000000, -0.0006723300000000 ] - [ 0.0038957800000000, -0.0006429500000000, -0.0006661700000000 ] - [ 0.0009178400000000, -0.0006230100000000, -0.0006724300000000 ] - [ 0.0049644900000000, -0.0006416500000000, -0.0006679700000000 ] - [ 0.0114016600000000, 0.0002661900000000, -0.0007788800000000 ] - [ 0.0010765100000000, 0.0006275000000000, -0.0006724900000000 ] - [ 0.0016548300000000, 0.0006334700000000, -0.0006710400000000 ] - [ 0.0001355100000000, 0.0006243800000000, -0.0006719800000000 ] - [ 0.0419698400000000, 0.0013278900000000, 0.0176727600000000 ] - [ -0.0008754300000000, -0.0014693600000000, -0.0009450600000000 ] - [ 0.0006652900000000, 0.0002319500000000, 0.0033595600000000 ] - [ -0.0009045000000000, -0.0014619700000000, -0.0009188200000000 ] - [ 0.0010447200000000, 0.0013773500000000, -0.0009529900000000 ] - [ 0.0413431200000000, -0.0097396100000000, 0.0110152600000000 ] - [ 0.0010138400000000, 0.0014064200000000, -0.0009525800000000 ] - [ 0.0024681700000000, 0.0012995700000000, 0.0041398000000000 ] - [ -0.0008633900000000, 0.0014899600000000, -0.0009109800000000 ] - [ 0.0386698300000000, 0.0119141300000000, -0.0119003800000000 ] - [ -0.0008962100000000, 0.0014628300000000, -0.0009133100000000 ] - [ 0.0005445200000000, 0.0015660800000000, -0.0060210300000000 ] - [ 0.0447684700000000, -0.0045886300000000, -0.0208235300000000 ] - [ 0.0010358900000000, -0.0013983400000000, -0.0009168700000000 ] - [ 0.0025857800000000, -0.0030947200000000, -0.0052247500000000 ] - [ 0.0010040500000000, -0.0014085400000000, -0.0009473800000000 ] - [ -0.0012658700000000, -0.0006232200000000, -0.0006759000000000 ] - [ -0.0001447700000000, -0.0006277700000000, -0.0006726900000000 ] - [ -0.0025876200000000, -0.0006248500000000, -0.0006597000000000 ] - [ -0.0001803400000000, -0.0006257500000000, -0.0006722400000000 ] - [ -0.0002849800000000, 0.0006227200000000, -0.0006719000000000 ] - [ -0.0028436100000000, 0.0006413900000000, -0.0006759000000000 ] - [ -0.0001387800000000, 0.0006270200000000, -0.0006711300000000 ] - [ -0.0008581000000000, 0.0006252700000000, -0.0006733100000000 ] - [ 0.0008457900000000, -0.0025848900000000, -0.0027755800000000 ] - [ 0.0005134100000000, 0.0007560600000000, -0.0000696900000000 ] - [ 0.0004132800000000, -0.0015930100000000, 0.0022492000000000 ] - [ 0.0005403600000000, 0.0005472500000000, 0.0003260000000000 ] - [ 0.0007860600000000, -0.0024839700000000, 0.0000536300000000 ] - [ 0.0008911800000000, 0.0050333800000000, 0.0005450500000000 ] - [ 0.0005205100000000, -0.0004534700000000, 0.0001906400000000 ] - [ 0.0004264400000000, 0.0001625400000000, 0.0001474500000000 ] - [ -0.0003513800000000, 0.0019833100000000, 0.0002890400000000 ] - [ -0.0002502700000000, -0.0055744100000000, -0.0002006300000000 ] - [ -0.0006126800000000, -0.0000588300000000, 0.0001570500000000 ] - [ -0.0007064900000000, -0.0006696800000000, 0.0001989600000000 ] - [ -0.0002985500000000, 0.0031013400000000, 0.0031450100000000 ] - [ -0.0006196400000000, -0.0002424600000000, 0.0004183700000000 ] - [ -0.0007306600000000, 0.0020997500000000, -0.0019083600000000 ] - [ -0.0005919300000000, -0.0000334700000000, 0.0000187300000000 ] - [ 0.0005940800000000, 0.0003402300000000, 0.0001943700000000 ] - [ 0.0024022900000000, -0.0003120600000000, 0.0012386600000000 ] - [ 0.0006085200000000, 0.0003526100000000, 0.0001566700000000 ] - [ 0.0022168400000000, -0.0004988800000000, -0.0009031600000000 ] - [ 0.0112402800000000, 0.0008427500000000, -0.0001653400000000 ] - [ 0.0006202300000000, -0.0003597600000000, 0.0001745400000000 ] - [ 0.0010811800000000, -0.0000917600000000, 0.0001408000000000 ] - [ 0.0005767700000000, -0.0002777500000000, 0.0001774900000000 ] - [ 0.0099629000000000, -0.0013408700000000, 0.0004927300000000 ] - [ -0.0005089600000000, -0.0001508000000000, 0.0001712400000000 ] - [ -0.0000445300000000, -0.0004226400000000, 0.0002072600000000 ] - [ -0.0005520500000000, -0.0002312700000000, 0.0001690900000000 ] - [ -0.0005345300000000, 0.0001730500000000, 0.0001535500000000 ] - [ 0.0012689100000000, 0.0008153400000000, -0.0008770600000000 ] - [ -0.0005198200000000, 0.0001602700000000, 0.0001884900000000 ] - [ 0.0010915700000000, 0.0010087000000000, 0.0012407000000000 ] - [ -0.1517197800000000, 0.0011505100000000, 0.0025985500000000 ] - [ -0.0000707700000000, -0.0002882400000000, 0.0021892000000000 ] - [ -0.0074924800000000, -0.0002951400000000, 0.0021950200000000 ] - [ -0.0000454600000000, -0.0002862000000000, 0.0021915300000000 ] - [ -0.0000368800000000, 0.0002881300000000, 0.0021926900000000 ] - [ -0.0282451700000000, 0.0003096900000000, 0.0021895800000000 ] - [ -0.0000364500000000, 0.0002855000000000, 0.0021884200000000 ] - [ -0.0282479600000000, 0.0003082900000000, 0.0021943100000000 ] - [ 0.0017489400000000, -0.0002805400000000, 0.0021892200000000 ] - [ 0.0017491600000000, -0.0002990400000000, 0.0021885500000000 ] - [ 0.0006758400000000, -0.0002868100000000, 0.0021905500000000 ] - [ 0.0006760800000000, -0.0002858700000000, 0.0021911900000000 ] - [ 0.0016393700000000, 0.0002858900000000, 0.0022022200000000 ] - [ 0.0008285800000000, 0.0002893700000000, 0.0021945100000000 ] - [ 0.0016403000000000, 0.0002905300000000, 0.0021817800000000 ] - [ 0.0008269500000000, 0.0002880000000000, 0.0021867300000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0021574200000000, -0.0009306900000000, 0.0002112900000000 ] - [ -0.0003300900000000, -0.0021574000000000, -0.0015530400000000 ] - [ -0.0012924400000000, -0.0013050800000000, -0.0016074600000000 ] - [ -0.0006919300000000, -0.0020457700000000, -0.0007079000000000 ] - [ 0.0026399000000000, 0.0018865300000000, -0.0016798300000000 ] - [ 0.0005582000000000, 0.0005356800000000, -0.0006479300000000 ] - [ 0.0008718500000000, 0.0019240400000000, -0.0006503000000000 ] - [ 0.0009390700000000, 0.0009708600000000, -0.0009253900000000 ] - [ -0.0026399000000000, 0.0018865300000000, -0.0016798300000000 ] - [ -0.0005582000000000, 0.0005356800000000, -0.0006479300000000 ] - [ -0.0008718500000000, 0.0019240400000000, -0.0006503000000000 ] - [ -0.0009390700000000, 0.0009708600000000, -0.0009253900000000 ] - [ 0.0021574200000000, -0.0009306900000000, 0.0002112900000000 ] - [ 0.0003300900000000, -0.0021574000000000, -0.0015530400000000 ] - [ 0.0012924400000000, -0.0013050800000000, -0.0016074600000000 ] - [ 0.0006919300000000, -0.0020457700000000, -0.0007079000000000 ] - [ 0.0000000000000000, -0.0030674800000000, -0.0030877400000000 ] - [ 0.0000000000000000, -0.0029069800000000, 0.0013503800000000 ] - [ 0.0000000000000000, -0.0039242200000000, 0.0029560800000000 ] - [ 0.0000000000000000, -0.0022573100000000, -0.0040486700000000 ] - [ 0.0000000000000000, 0.1431796000000000, 0.0445358200000000 ] - [ 0.0000000000000000, -0.0031146800000000, -0.0008437900000000 ] - [ 0.0000000000000000, 0.0029763300000000, 0.0000346200000000 ] - [ 0.0000000000000000, -0.0012427600000000, -0.0007107800000000 ] - [ 0.0073861000000000, 0.0145767800000000, 0.0099666800000000 ] - [ -0.0007566500000000, -0.0033756400000000, -0.0011971800000000 ] - [ -0.0019683900000000, 0.0012634500000000, 0.0023333300000000 ] - [ -0.0006003800000000, -0.0026069900000000, -0.0013932200000000 ] - [ 0.0011293900000000, -0.0007782300000000, -0.0011412600000000 ] - [ -0.0127551000000000, 0.0242615900000000, -0.0132113300000000 ] - [ 0.0006183100000000, 0.0002924600000000, -0.0000486700000000 ] - [ 0.0016432000000000, 0.0018264400000000, -0.0013338800000000 ] - [ -0.0011293900000000, -0.0007782300000000, -0.0011412600000000 ] - [ 0.0127551000000000, 0.0242615900000000, -0.0132113300000000 ] - [ -0.0006183100000000, 0.0002924600000000, -0.0000486700000000 ] - [ -0.0016432000000000, 0.0018264400000000, -0.0013338800000000 ] - [ -0.0073861000000000, 0.0145767800000000, 0.0099666800000000 ] - [ 0.0007566500000000, -0.0033756400000000, -0.0011971800000000 ] - [ 0.0019683900000000, 0.0012634500000000, 0.0023333300000000 ] - [ 0.0006003800000000, -0.0026069900000000, -0.0013932200000000 ] - [ 0.0000000000000000, 0.0014578600000000, -0.0010188900000000 ] - [ 0.0000000000000000, -0.0018914600000000, -0.0005442900000000 ] - [ 0.0000000000000000, 0.0009555700000000, -0.0006711200000000 ] - [ 0.0000000000000000, -0.0018879400000000, -0.0005429500000000 ] - [ 0.0000000000000000, -0.0003130100000000, -0.0006861300000000 ] - [ 0.0000000000000000, 0.0009763000000000, -0.0012915100000000 ] - [ 0.0000000000000000, 0.0001635600000000, -0.0006545800000000 ] - [ 0.0000000000000000, 0.0007759000000000, -0.0006709500000000 ] - [ -0.0028612900000000, -0.0011638100000000, 0.0054508400000000 ] - [ 0.0007822000000000, 0.0015917200000000, 0.0001268700000000 ] - [ -0.0006882400000000, -0.0006886200000000, -0.0030431900000000 ] - [ 0.0006781100000000, 0.0012679000000000, 0.0004169500000000 ] - [ -0.0030792700000000, 0.0049848900000000, -0.0009126600000000 ] - [ 0.0050604500000000, 0.0067308800000000, 0.0012116300000000 ] - [ 0.0005715900000000, -0.0004979100000000, 0.0005003000000000 ] - [ 0.0009126100000000, 0.0003092100000000, -0.0002162300000000 ] - [ 0.0030792700000000, 0.0049848900000000, -0.0009126600000000 ] - [ -0.0050604500000000, 0.0067308800000000, 0.0012116300000000 ] - [ -0.0005715900000000, -0.0004979100000000, 0.0005003000000000 ] - [ -0.0009126100000000, 0.0003092100000000, -0.0002162300000000 ] - [ 0.0028612900000000, -0.0011638100000000, 0.0054508400000000 ] - [ -0.0007822000000000, 0.0015917200000000, 0.0001268700000000 ] - [ 0.0006882400000000, -0.0006886200000000, -0.0030431900000000 ] - [ -0.0006781100000000, 0.0012679000000000, 0.0004169500000000 ] - [ 0.0009252100000000, 0.0008991400000000, 0.0005542500000000 ] - [ -0.0008774200000000, 0.0002099400000000, -0.0005296500000000 ] - [ 0.0008881800000000, 0.0007113300000000, -0.0000745100000000 ] - [ -0.0001030200000000, 0.0001813200000000, 0.0003849600000000 ] - [ 0.0016077600000000, -0.0037825300000000, 0.0002788400000000 ] - [ 0.0007566000000000, 0.0007069800000000, 0.0001217200000000 ] - [ 0.0000875800000000, -0.0010341500000000, 0.0002006900000000 ] - [ 0.0007386400000000, 0.0002859000000000, 0.0000977100000000 ] - [ -0.0016077600000000, -0.0037825300000000, 0.0002788400000000 ] - [ -0.0007566000000000, 0.0007069800000000, 0.0001217200000000 ] - [ -0.0000875800000000, -0.0010341500000000, 0.0002006900000000 ] - [ -0.0007386400000000, 0.0002859000000000, 0.0000977100000000 ] - [ -0.0009252100000000, 0.0008991400000000, 0.0005542500000000 ] - [ 0.0008774200000000, 0.0002099400000000, -0.0005296500000000 ] - [ -0.0008881800000000, 0.0007113300000000, -0.0000745100000000 ] - [ 0.0001030200000000, 0.0001813200000000, 0.0003849600000000 ] - [ 0.0000000000000000, -0.2340614700000000, -0.0410663900000000 ] - [ 0.0000000000000000, 0.0038716300000000, 0.0024686500000000 ] - [ 0.0000000000000000, -0.0032133500000000, 0.0006311400000000 ] - [ 0.0000000000000000, 0.0019553300000000, 0.0021455600000000 ] - [ 0.0000000000000000, 0.0036938300000000, 0.0034268500000000 ] - [ 0.0000000000000000, 0.0019382600000000, -0.0199326700000000 ] - [ 0.0000000000000000, 0.0037092200000000, 0.0010943400000000 ] - [ 0.0000000000000000, 0.0019640800000000, 0.0170601900000000 ] - [ 0.0000000000000000, 0.0003715800000000, 0.0018022700000000 ] - [ 0.0000000000000000, 0.0003751300000000, 0.0023988400000000 ] - [ 0.0000000000000000, -0.0001431000000000, 0.0027034200000000 ] - [ 0.0000000000000000, -0.0001394500000000, 0.0017937800000000 ] - [ 0.0000000000000000, -0.0019659700000000, 0.0042070300000000 ] - [ 0.0000000000000000, 0.0018166700000000, 0.0016839000000000 ] - [ 0.0000000000000000, -0.0019666400000000, 0.0008417100000000 ] - [ 0.0000000000000000, 0.0018144900000000, 0.0026710200000000 ]- atom: 81 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002333800000000, -0.0019353900000000, -0.0020710200000000 ] - [ -0.0015935100000000, -0.0007141800000000, -0.0003130300000000 ] - [ -0.0006253100000000, -0.0015635100000000, -0.0002616900000000 ] - [ -0.0012248600000000, -0.0008272400000000, -0.0011552000000000 ] - [ -0.0007116800000000, 0.0009862600000000, -0.0001934100000000 ] - [ 0.0013627400000000, 0.0023304700000000, -0.0012214400000000 ] - [ 0.0010440600000000, 0.0009476400000000, -0.0012114000000000 ] - [ 0.0009799000000000, 0.0018957900000000, -0.0009386600000000 ] - [ 0.0007116800000000, 0.0009862600000000, -0.0001934100000000 ] - [ -0.0013627400000000, 0.0023304700000000, -0.0012214400000000 ] - [ -0.0010440600000000, 0.0009476400000000, -0.0012114000000000 ] - [ -0.0009799000000000, 0.0018957900000000, -0.0009386600000000 ] - [ -0.0002333800000000, -0.0019353900000000, -0.0020710200000000 ] - [ 0.0015935100000000, -0.0007141800000000, -0.0003130300000000 ] - [ 0.0006253100000000, -0.0015635100000000, -0.0002616900000000 ] - [ 0.0012248600000000, -0.0008272400000000, -0.0011552000000000 ] - [ 0.0000000000000000, 0.0018126600000000, 0.0017429900000000 ] - [ 0.0000000000000000, 0.0016307800000000, -0.0026874600000000 ] - [ 0.0000000000000000, 0.0026202100000000, -0.0042556200000000 ] - [ 0.0000000000000000, 0.0009966000000000, 0.0027468800000000 ] - [ 0.0000000000000000, -0.1351887800000000, -0.0430753200000000 ] - [ 0.0000000000000000, 0.0043772500000000, -0.0005041200000000 ] - [ 0.0000000000000000, -0.0017099500000000, -0.0013718700000000 ] - [ 0.0000000000000000, 0.0024896100000000, -0.0006291000000000 ] - [ -0.0092435100000000, -0.0173279300000000, -0.0117806400000000 ] - [ -0.0011553300000000, 0.0005004100000000, -0.0006667600000000 ] - [ 0.0000481400000000, -0.0041211200000000, -0.0041872300000000 ] - [ -0.0013113500000000, -0.0002648000000000, -0.0004737000000000 ] - [ 0.0007831500000000, 0.0036449000000000, -0.0007303200000000 ] - [ 0.0150484500000000, -0.0214547300000000, 0.0117354500000000 ] - [ 0.0012941100000000, 0.0025727300000000, -0.0018119100000000 ] - [ 0.0002760400000000, 0.0010397200000000, -0.0005417400000000 ] - [ -0.0007831500000000, 0.0036449000000000, -0.0007303200000000 ] - [ -0.0150484500000000, -0.0214547300000000, 0.0117354500000000 ] - [ -0.0012941100000000, 0.0025727300000000, -0.0018119100000000 ] - [ -0.0002760400000000, 0.0010397200000000, -0.0005417400000000 ] - [ 0.0092435100000000, -0.0173279300000000, -0.0117806400000000 ] - [ 0.0011553300000000, 0.0005004100000000, -0.0006667600000000 ] - [ -0.0000481400000000, -0.0041211200000000, -0.0041872300000000 ] - [ 0.0013113500000000, -0.0002648000000000, -0.0004737000000000 ] - [ 0.0000000000000000, -0.0026991500000000, -0.0003258400000000 ] - [ 0.0000000000000000, 0.0006346600000000, -0.0007989400000000 ] - [ 0.0000000000000000, -0.0021986600000000, -0.0006743000000000 ] - [ 0.0000000000000000, 0.0006331400000000, -0.0007992900000000 ] - [ 0.0000000000000000, 0.0015630700000000, -0.0006569400000000 ] - [ 0.0000000000000000, 0.0002728500000000, -0.0000561500000000 ] - [ 0.0000000000000000, 0.0010883300000000, -0.0006871500000000 ] - [ 0.0000000000000000, 0.0004732500000000, -0.0006720300000000 ] - [ 0.0039763200000000, 0.0016722400000000, -0.0050717600000000 ] - [ 0.0003483100000000, -0.0010747600000000, 0.0002238900000000 ] - [ 0.0018119400000000, 0.0011899100000000, 0.0033697700000000 ] - [ 0.0004498900000000, -0.0007528900000000, -0.0000723000000000 ] - [ 0.0041800800000000, -0.0054458800000000, 0.0012632600000000 ] - [ -0.0039968900000000, -0.0073190200000000, -0.0008697000000000 ] - [ 0.0005586600000000, -0.0000165300000000, -0.0001534500000000 ] - [ 0.0002186300000000, -0.0008164400000000, 0.0005595400000000 ] - [ -0.0041800800000000, -0.0054458800000000, 0.0012632600000000 ] - [ 0.0039968900000000, -0.0073190200000000, -0.0008697000000000 ] - [ -0.0005586600000000, -0.0000165300000000, -0.0001534500000000 ] - [ -0.0002186300000000, -0.0008164400000000, 0.0005595400000000 ] - [ -0.0039763200000000, 0.0016722400000000, -0.0050717600000000 ] - [ -0.0003483100000000, -0.0010747600000000, 0.0002238900000000 ] - [ -0.0018119400000000, 0.0011899100000000, 0.0033697700000000 ] - [ -0.0004498900000000, -0.0007528900000000, -0.0000723000000000 ] - [ 0.0002063300000000, -0.0003853900000000, -0.0002055700000000 ] - [ 0.0020085900000000, 0.0003017100000000, 0.0008803100000000 ] - [ 0.0002445600000000, -0.0001978500000000, 0.0004194700000000 ] - [ 0.0012329900000000, 0.0003339800000000, -0.0000415800000000 ] - [ -0.0004907900000000, 0.0032566300000000, 0.0000699500000000 ] - [ 0.0003759600000000, -0.0012174300000000, 0.0002251600000000 ] - [ 0.0010399600000000, 0.0005190300000000, 0.0001457400000000 ] - [ 0.0003925400000000, -0.0007958900000000, 0.0002480800000000 ] - [ 0.0004907900000000, 0.0032566300000000, 0.0000699500000000 ] - [ -0.0003759600000000, -0.0012174300000000, 0.0002251600000000 ] - [ -0.0010399600000000, 0.0005190300000000, 0.0001457400000000 ] - [ -0.0003925400000000, -0.0007958900000000, 0.0002480800000000 ] - [ -0.0002063300000000, -0.0003853900000000, -0.0002055700000000 ] - [ -0.0020085900000000, 0.0003017100000000, 0.0008803100000000 ] - [ -0.0002445600000000, -0.0001978500000000, 0.0004194700000000 ] - [ -0.0012329900000000, 0.0003339800000000, -0.0000415800000000 ] - [ 0.0000000000000000, 0.2266066500000000, 0.0416188100000000 ] - [ 0.0000000000000000, -0.0044486600000000, 0.0019178800000000 ] - [ 0.0000000000000000, 0.0026236400000000, 0.0037469400000000 ] - [ 0.0000000000000000, -0.0025253200000000, 0.0022322400000000 ] - [ 0.0000000000000000, -0.0031178500000000, 0.0009618900000000 ] - [ 0.0000000000000000, -0.0013090600000000, 0.0243783500000000 ] - [ 0.0000000000000000, -0.0031030000000000, 0.0032764900000000 ] - [ 0.0000000000000000, -0.0012828500000000, -0.0127329400000000 ] - [ 0.0000000000000000, -0.0009474500000000, 0.0025802600000000 ] - [ 0.0000000000000000, -0.0009438000000000, 0.0019895600000000 ] - [ 0.0000000000000000, -0.0004352500000000, 0.0016788600000000 ] - [ 0.0000000000000000, -0.0004311300000000, 0.0025872300000000 ] - [ 0.0000000000000000, 0.0025317400000000, 0.0001887400000000 ] - [ 0.0000000000000000, -0.0012318900000000, 0.0027050600000000 ] - [ 0.0000000000000000, 0.0025309900000000, 0.0035332300000000 ] - [ 0.0000000000000000, -0.0012334500000000, 0.0017054500000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0005521900000000, -0.0004173700000000, 0.0002479200000000 ] - [ -0.0003312300000000, -0.0020473400000000, 0.0000052200000000 ] - [ -0.0012785100000000, -0.0019873000000000, -0.0020141800000000 ] - [ -0.0014044700000000, -0.0010210600000000, -0.0019051100000000 ] - [ 0.0019827600000000, 0.0007985500000000, 0.0000822000000000 ] - [ 0.0014417500000000, 0.0018640300000000, -0.0002675900000000 ] - [ 0.0003015400000000, 0.0021197300000000, -0.0020571600000000 ] - [ 0.0006428400000000, 0.0011737800000000, -0.0016146800000000 ] - [ -0.0019827600000000, 0.0007985500000000, 0.0000822000000000 ] - [ -0.0014417500000000, 0.0018640300000000, -0.0002675900000000 ] - [ -0.0003015400000000, 0.0021197300000000, -0.0020571600000000 ] - [ -0.0006428400000000, 0.0011737800000000, -0.0016146800000000 ] - [ 0.0005521900000000, -0.0004173700000000, 0.0002479200000000 ] - [ 0.0003312300000000, -0.0020473400000000, 0.0000052200000000 ] - [ 0.0012785100000000, -0.0019873000000000, -0.0020141800000000 ] - [ 0.0014044700000000, -0.0010210600000000, -0.0019051100000000 ] - [ 0.0000000000000000, -0.0022017900000000, -0.0011829000000000 ] - [ 0.0000000000000000, 0.0039186100000000, -0.0049756600000000 ] - [ 0.0000000000000000, 0.0019926600000000, -0.0002066100000000 ] - [ 0.0000000000000000, -0.0091626500000000, -0.0019386500000000 ] - [ 0.0000000000000000, 0.0454932700000000, 0.0271294700000000 ] - [ 0.0000000000000000, 0.0009250800000000, 0.0008196500000000 ] - [ 0.0000000000000000, 0.0011963800000000, -0.0040307300000000 ] - [ 0.0000000000000000, 0.0005084200000000, -0.0021358600000000 ] - [ 0.0221640300000000, 0.0048341700000000, 0.0361122800000000 ] - [ -0.0010156600000000, -0.0013962800000000, -0.0001791300000000 ] - [ -0.0000462100000000, -0.0031569700000000, -0.0094350000000000 ] - [ -0.0009368100000000, -0.0015623100000000, -0.0015882400000000 ] - [ 0.0009877200000000, 0.0011342400000000, -0.0006350300000000 ] - [ 0.0190616300000000, -0.0097838100000000, 0.0263061100000000 ] - [ 0.0008947500000000, 0.0015689700000000, -0.0013532300000000 ] - [ 0.0024100700000000, 0.0025471500000000, -0.0098364800000000 ] - [ -0.0009877200000000, 0.0011342400000000, -0.0006350300000000 ] - [ -0.0190616300000000, -0.0097838100000000, 0.0263061100000000 ] - [ -0.0008947500000000, 0.0015689700000000, -0.0013532300000000 ] - [ -0.0024100700000000, 0.0025471500000000, -0.0098364800000000 ] - [ -0.0221640300000000, 0.0048341700000000, 0.0361122800000000 ] - [ 0.0010156600000000, -0.0013962800000000, -0.0001791300000000 ] - [ 0.0000462100000000, -0.0031569700000000, -0.0094350000000000 ] - [ 0.0009368100000000, -0.0015623100000000, -0.0015882400000000 ] - [ 0.0000000000000000, -0.0017946200000000, -0.0012878100000000 ] - [ 0.0000000000000000, -0.0004618500000000, -0.0008267500000000 ] - [ 0.0000000000000000, 0.0007491700000000, -0.0005173200000000 ] - [ 0.0000000000000000, -0.0008604900000000, -0.0005505700000000 ] - [ 0.0000000000000000, 0.0004546500000000, -0.0001530700000000 ] - [ 0.0000000000000000, 0.0005491000000000, 0.0012959200000000 ] - [ 0.0000000000000000, 0.0008115600000000, -0.0011245600000000 ] - [ 0.0000000000000000, 0.0004628400000000, -0.0023508300000000 ] - [ -0.0025636700000000, 0.0048949100000000, 0.0042206200000000 ] - [ 0.0000184700000000, -0.0009190300000000, 0.0000435300000000 ] - [ 0.0027016800000000, -0.0034712200000000, 0.0033625100000000 ] - [ 0.0012362000000000, 0.0013115400000000, 0.0005315600000000 ] - [ 0.0003837300000000, -0.0005699000000000, -0.0012081300000000 ] - [ 0.0011804600000000, 0.0005980800000000, -0.0047114700000000 ] - [ 0.0005606300000000, -0.0002491100000000, 0.0009387700000000 ] - [ 0.0002416200000000, -0.0001034800000000, 0.0021497000000000 ] - [ -0.0003837300000000, -0.0005699000000000, -0.0012081300000000 ] - [ -0.0011804600000000, 0.0005980800000000, -0.0047114700000000 ] - [ -0.0005606300000000, -0.0002491100000000, 0.0009387700000000 ] - [ -0.0002416200000000, -0.0001034800000000, 0.0021497000000000 ] - [ 0.0025636700000000, 0.0048949100000000, 0.0042206200000000 ] - [ -0.0000184700000000, -0.0009190300000000, 0.0000435300000000 ] - [ -0.0027016800000000, -0.0034712200000000, 0.0033625100000000 ] - [ -0.0012362000000000, 0.0013115400000000, 0.0005315600000000 ] - [ 0.0006811800000000, 0.0004143500000000, 0.0002164600000000 ] - [ 0.0028845400000000, -0.0004406900000000, 0.0011295100000000 ] - [ 0.0005034600000000, 0.0001199700000000, 0.0001593200000000 ] - [ -0.0017509700000000, 0.0013207600000000, 0.0014713100000000 ] - [ -0.0002627800000000, -0.0004622000000000, -0.0045591900000000 ] - [ 0.0005898800000000, -0.0001858400000000, -0.0001647400000000 ] - [ 0.0005136800000000, -0.0003244800000000, 0.0016924300000000 ] - [ 0.0005632700000000, -0.0002675500000000, 0.0004885800000000 ] - [ 0.0002627800000000, -0.0004622000000000, -0.0045591900000000 ] - [ -0.0005898800000000, -0.0001858400000000, -0.0001647400000000 ] - [ -0.0005136800000000, -0.0003244800000000, 0.0016924300000000 ] - [ -0.0005632700000000, -0.0002675500000000, 0.0004885800000000 ] - [ -0.0006811800000000, 0.0004143500000000, 0.0002164600000000 ] - [ -0.0028845400000000, -0.0004406900000000, 0.0011295100000000 ] - [ -0.0005034600000000, 0.0001199700000000, 0.0001593200000000 ] - [ 0.0017509700000000, 0.0013207600000000, 0.0014713100000000 ] - [ 0.0000000000000000, -0.0403198100000000, -0.2185497300000000 ] - [ 0.0000000000000000, -0.0000119900000000, 0.0006677200000000 ] - [ 0.0000000000000000, -0.0018448300000000, 0.0159945600000000 ] - [ 0.0000000000000000, -0.0003321100000000, 0.0035448400000000 ] - [ 0.0000000000000000, 0.0013839800000000, 0.0023225000000000 ] - [ 0.0000000000000000, -0.0147739000000000, 0.0466662500000000 ] - [ 0.0000000000000000, -0.0009413800000000, 0.0023255100000000 ] - [ 0.0000000000000000, 0.0222949100000000, 0.0461840900000000 ] - [ 0.0000000000000000, -0.0000832000000000, -0.0005800100000000 ] - [ 0.0000000000000000, -0.0006752100000000, -0.0005788300000000 ] - [ 0.0000000000000000, -0.0006841600000000, 0.0045081600000000 ] - [ 0.0000000000000000, 0.0002233700000000, 0.0045081600000000 ] - [ 0.0000000000000000, 0.0016324800000000, 0.0025209400000000 ] - [ 0.0000000000000000, -0.0001924600000000, 0.0023561400000000 ] - [ 0.0000000000000000, -0.0017243200000000, 0.0025292000000000 ] - [ 0.0000000000000000, 0.0007996800000000, 0.0023594800000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0013536500000000, -0.0024528000000000, -0.0021156900000000 ] - [ -0.0015773100000000, -0.0008256000000000, -0.0018767700000000 ] - [ -0.0006328700000000, -0.0008843700000000, 0.0001474300000000 ] - [ -0.0005051200000000, -0.0018479600000000, 0.0000452600000000 ] - [ -0.0000738300000000, 0.0020706700000000, -0.0019419500000000 ] - [ 0.0004680000000000, 0.0010029100000000, -0.0015955000000000 ] - [ 0.0016102700000000, 0.0007487400000000, 0.0001925500000000 ] - [ 0.0012667700000000, 0.0016959800000000, -0.0002534700000000 ] - [ 0.0000738300000000, 0.0020706700000000, -0.0019419500000000 ] - [ -0.0004680000000000, 0.0010029100000000, -0.0015955000000000 ] - [ -0.0016102700000000, 0.0007487400000000, 0.0001925500000000 ] - [ -0.0012667700000000, 0.0016959800000000, -0.0002534700000000 ] - [ 0.0013536500000000, -0.0024528000000000, -0.0021156900000000 ] - [ 0.0015773100000000, -0.0008256000000000, -0.0018767700000000 ] - [ 0.0006328700000000, -0.0008843700000000, 0.0001474300000000 ] - [ 0.0005051200000000, -0.0018479600000000, 0.0000452600000000 ] - [ 0.0000000000000000, 0.0009335000000000, -0.0001614300000000 ] - [ 0.0000000000000000, -0.0051725700000000, 0.0036460500000000 ] - [ 0.0000000000000000, -0.0032585400000000, -0.0011399900000000 ] - [ 0.0000000000000000, 0.0079195100000000, 0.0005979100000000 ] - [ 0.0000000000000000, -0.0437995300000000, -0.0288158500000000 ] - [ 0.0000000000000000, 0.0003247100000000, -0.0021623200000000 ] - [ 0.0000000000000000, 0.0000554200000000, 0.0026924100000000 ] - [ 0.0000000000000000, 0.0007466300000000, 0.0007939600000000 ] - [ -0.0256787800000000, -0.0082217400000000, -0.0394568400000000 ] - [ -0.0008892900000000, -0.0014736200000000, -0.0016872100000000 ] - [ -0.0018629600000000, 0.0002998100000000, 0.0075646800000000 ] - [ -0.0009665400000000, -0.0013111100000000, -0.0002780100000000 ] - [ 0.0009154700000000, 0.0017344800000000, -0.0012259500000000 ] - [ -0.0160799300000000, 0.0119216300000000, -0.0273707600000000 ] - [ 0.0010109500000000, 0.0013004900000000, -0.0005145200000000 ] - [ -0.0005058700000000, 0.0003210400000000, 0.0079586100000000 ] - [ -0.0009154700000000, 0.0017344800000000, -0.0012259500000000 ] - [ 0.0160799300000000, 0.0119216300000000, -0.0273707600000000 ] - [ -0.0010109500000000, 0.0013004900000000, -0.0005145200000000 ] - [ 0.0005058700000000, 0.0003210400000000, 0.0079586100000000 ] - [ 0.0256787800000000, -0.0082217400000000, -0.0394568400000000 ] - [ 0.0008892900000000, -0.0014736200000000, -0.0016872100000000 ] - [ 0.0018629600000000, 0.0002998100000000, 0.0075646800000000 ] - [ 0.0009665400000000, -0.0013111100000000, -0.0002780100000000 ] - [ 0.0000000000000000, 0.0005497000000000, -0.0000525800000000 ] - [ 0.0000000000000000, -0.0007902300000000, -0.0005142100000000 ] - [ 0.0000000000000000, -0.0019945600000000, -0.0008295300000000 ] - [ 0.0000000000000000, -0.0003920000000000, -0.0007946100000000 ] - [ 0.0000000000000000, 0.0007940300000000, -0.0011889100000000 ] - [ 0.0000000000000000, 0.0007012700000000, -0.0026381000000000 ] - [ 0.0000000000000000, 0.0004350700000000, -0.0002196500000000 ] - [ 0.0000000000000000, 0.0007906000000000, 0.0010052100000000 ] - [ 0.0036520200000000, -0.0043482100000000, -0.0038495100000000 ] - [ 0.0011104600000000, 0.0014308600000000, 0.0003025200000000 ] - [ -0.0015958300000000, 0.0039982700000000, -0.0030321200000000 ] - [ -0.0001099700000000, -0.0008023700000000, -0.0001842300000000 ] - [ 0.0007451100000000, 0.0000533600000000, 0.0015539000000000 ] - [ -0.0000441200000000, -0.0010929900000000, 0.0050659500000000 ] - [ 0.0005671200000000, -0.0002582700000000, -0.0005910000000000 ] - [ 0.0008854200000000, -0.0004101800000000, -0.0018048300000000 ] - [ -0.0007451100000000, 0.0000533600000000, 0.0015539000000000 ] - [ 0.0000441200000000, -0.0010929900000000, 0.0050659500000000 ] - [ -0.0005671200000000, -0.0002582700000000, -0.0005910000000000 ] - [ -0.0008854200000000, -0.0004101800000000, -0.0018048300000000 ] - [ -0.0036520200000000, -0.0043482100000000, -0.0038495100000000 ] - [ -0.0011104600000000, 0.0014308600000000, 0.0003025200000000 ] - [ 0.0015958300000000, 0.0039982700000000, -0.0030321200000000 ] - [ 0.0001099700000000, -0.0008023700000000, -0.0001842300000000 ] - [ 0.0004493600000000, 0.0000971800000000, 0.0001288600000000 ] - [ -0.0017485900000000, 0.0009451400000000, -0.0007815000000000 ] - [ 0.0006270100000000, 0.0003907700000000, 0.0001884000000000 ] - [ 0.0028845900000000, -0.0008110500000000, -0.0011243200000000 ] - [ 0.0013553000000000, -0.0000501900000000, 0.0049064400000000 ] - [ 0.0005403200000000, -0.0003241900000000, 0.0005113100000000 ] - [ 0.0006202800000000, -0.0001865600000000, -0.0013444600000000 ] - [ 0.0005671900000000, -0.0002414400000000, -0.0001422500000000 ] - [ -0.0013553000000000, -0.0000501900000000, 0.0049064400000000 ] - [ -0.0005403200000000, -0.0003241900000000, 0.0005113100000000 ] - [ -0.0006202800000000, -0.0001865600000000, -0.0013444600000000 ] - [ -0.0005671900000000, -0.0002414400000000, -0.0001422500000000 ] - [ -0.0004493600000000, 0.0000971800000000, 0.0001288600000000 ] - [ 0.0017485900000000, 0.0009451400000000, -0.0007815000000000 ] - [ -0.0006270100000000, 0.0003907700000000, 0.0001884000000000 ] - [ -0.0028845900000000, -0.0008110500000000, -0.0011243200000000 ] - [ 0.0000000000000000, 0.0423266400000000, 0.2246366200000000 ] - [ 0.0000000000000000, -0.0005624600000000, 0.0037150800000000 ] - [ 0.0000000000000000, 0.0012722900000000, -0.0115995400000000 ] - [ 0.0000000000000000, -0.0002445000000000, 0.0008374600000000 ] - [ 0.0000000000000000, -0.0007980600000000, 0.0020533600000000 ] - [ 0.0000000000000000, 0.0150221800000000, -0.0418326400000000 ] - [ 0.0000000000000000, 0.0015209000000000, 0.0020571500000000 ] - [ 0.0000000000000000, -0.0220232700000000, -0.0423143500000000 ] - [ 0.0000000000000000, -0.0004913700000000, 0.0049604900000000 ] - [ 0.0000000000000000, 0.0001034200000000, 0.0049615100000000 ] - [ 0.0000000000000000, 0.0001084100000000, -0.0001255100000000 ] - [ 0.0000000000000000, -0.0007983300000000, -0.0001250800000000 ] - [ 0.0000000000000000, -0.0010595500000000, 0.0018554100000000 ] - [ 0.0000000000000000, 0.0007719600000000, 0.0020236800000000 ] - [ 0.0000000000000000, 0.0022930600000000, 0.0018626100000000 ] - [ 0.0000000000000000, -0.0002216900000000, 0.0020253500000000 ]