# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/76834a8c-918b-46fd-a0a3-c6d9aa90d556/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 [First-principles lattice thermal conductivity calculation for BaHg2(ClO)2 / P4/mbm (127) / materials id 555736](https://mdr.nims.go.jp/datasets/0bc0077e-1e5e-4bb4-8cc4-85c5e7fe355c) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4/mbm" number: 127 Hall_symbol: "-P 4 2ab"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 11.904995100000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.904995100000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.264983150000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.135108133740118, 0.635108133740118, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.864891866259882, 0.364891866259882, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.364891866259882, 0.135108133740118, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.635108133740118, 0.864891866259882, 0.000000000000000 ] mass: 137.327000 - symbol: Hg # 5 coordinates: [ 0.420418595897040, 0.672813735274068, 0.500000000000000 ] mass: 200.590000 - symbol: Hg # 6 coordinates: [ 0.579581404102960, 0.327186264725932, 0.500000000000000 ] mass: 200.590000 - symbol: Hg # 7 coordinates: [ 0.079581404102960, 0.172813735274068, 0.500000000000000 ] mass: 200.590000 - symbol: Hg # 8 coordinates: [ 0.672813735274068, 0.579581404102960, 0.500000000000000 ] mass: 200.590000 - symbol: Hg # 9 coordinates: [ 0.920418595897040, 0.827186264725932, 0.500000000000000 ] mass: 200.590000 - symbol: Hg # 10 coordinates: [ 0.827186264725932, 0.079581404102960, 0.500000000000000 ] mass: 200.590000 - symbol: Hg # 11 coordinates: [ 0.172813735274068, 0.920418595897040, 0.500000000000000 ] mass: 200.590000 - symbol: Hg # 12 coordinates: [ 0.327186264725932, 0.420418595897040, 0.500000000000000 ] mass: 200.590000 - symbol: Cl # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.172240681869168, 0.327759318130832, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.827759318130832, 0.672240681869168, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.327759318130832, 0.827759318130832, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.672240681869168, 0.172240681869168, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 - symbol: O # 21 coordinates: [ 0.269565460448715, 0.584743883556082, 0.500000000000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.730434539551285, 0.415256116443918, 0.500000000000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.415256116443918, 0.269565460448715, 0.500000000000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.769565460448715, 0.915256116443918, 0.500000000000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.915256116443918, 0.230434539551285, 0.500000000000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.230434539551285, 0.084743883556082, 0.500000000000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.084743883556082, 0.769565460448715, 0.500000000000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.584743883556082, 0.730434539551285, 0.500000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.083998354606631, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.083998354606631, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.234467514836489 ] # c*unit_cell: lattice: - [ 11.904995100000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.904995100000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.264983150000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.135108133740118, 0.635108133740118, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.864891866259882, 0.364891866259882, 0.000000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.364891866259882, 0.135108133740118, 0.000000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.635108133740118, 0.864891866259882, 0.000000000000000 ] mass: 137.327000 reduced_to: 4 - symbol: Hg # 5 coordinates: [ 0.420418595897040, 0.672813735274068, 0.500000000000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 6 coordinates: [ 0.579581404102960, 0.327186264725932, 0.500000000000000 ] mass: 200.590000 reduced_to: 6 - symbol: Hg # 7 coordinates: [ 0.079581404102960, 0.172813735274068, 0.500000000000000 ] mass: 200.590000 reduced_to: 7 - symbol: Hg # 8 coordinates: [ 0.672813735274068, 0.579581404102960, 0.500000000000000 ] mass: 200.590000 reduced_to: 8 - symbol: Hg # 9 coordinates: [ 0.920418595897040, 0.827186264725932, 0.500000000000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 10 coordinates: [ 0.827186264725932, 0.079581404102960, 0.500000000000000 ] mass: 200.590000 reduced_to: 10 - symbol: Hg # 11 coordinates: [ 0.172813735274068, 0.920418595897040, 0.500000000000000 ] mass: 200.590000 reduced_to: 11 - symbol: Hg # 12 coordinates: [ 0.327186264725932, 0.420418595897040, 0.500000000000000 ] mass: 200.590000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.172240681869168, 0.327759318130832, 0.000000000000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.827759318130832, 0.672240681869168, 0.000000000000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.327759318130832, 0.827759318130832, 0.000000000000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.672240681869168, 0.172240681869168, 0.000000000000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.269565460448715, 0.584743883556082, 0.500000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.730434539551285, 0.415256116443918, 0.500000000000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.415256116443918, 0.269565460448715, 0.500000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.769565460448715, 0.915256116443918, 0.500000000000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.915256116443918, 0.230434539551285, 0.500000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.230434539551285, 0.084743883556082, 0.500000000000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.084743883556082, 0.769565460448715, 0.500000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.584743883556082, 0.730434539551285, 0.500000000000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 11.904995100000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.904995100000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.794949450000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.135108133740118, 0.635108133740118, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.135108133740118, 0.635108133740118, 0.333333333333333 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.135108133740118, 0.635108133740118, 0.666666666666667 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.864891866259882, 0.364891866259882, 0.000000000000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.864891866259882, 0.364891866259882, 0.333333333333333 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 6 coordinates: [ 0.864891866259882, 0.364891866259882, 0.666666666666667 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 7 coordinates: [ 0.364891866259882, 0.135108133740118, 0.000000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.364891866259882, 0.135108133740118, 0.333333333333333 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 9 coordinates: [ 0.364891866259882, 0.135108133740118, 0.666666666666667 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 10 coordinates: [ 0.635108133740118, 0.864891866259882, 0.000000000000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 11 coordinates: [ 0.635108133740118, 0.864891866259882, 0.333333333333333 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 12 coordinates: [ 0.635108133740118, 0.864891866259882, 0.666666666666667 ] mass: 137.327000 reduced_to: 10 - symbol: Hg # 13 coordinates: [ 0.420418595897040, 0.672813735274068, 0.166666666666667 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 14 coordinates: [ 0.420418595897040, 0.672813735274068, 0.500000000000000 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 15 coordinates: [ 0.420418595897040, 0.672813735274068, 0.833333333333333 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 16 coordinates: [ 0.579581404102960, 0.327186264725932, 0.166666666666667 ] mass: 200.590000 reduced_to: 16 - symbol: Hg # 17 coordinates: [ 0.579581404102960, 0.327186264725932, 0.500000000000000 ] mass: 200.590000 reduced_to: 16 - symbol: Hg # 18 coordinates: [ 0.579581404102960, 0.327186264725932, 0.833333333333333 ] mass: 200.590000 reduced_to: 16 - symbol: Hg # 19 coordinates: [ 0.079581404102960, 0.172813735274068, 0.166666666666667 ] mass: 200.590000 reduced_to: 19 - symbol: Hg # 20 coordinates: [ 0.079581404102960, 0.172813735274068, 0.500000000000000 ] mass: 200.590000 reduced_to: 19 - symbol: Hg # 21 coordinates: [ 0.079581404102960, 0.172813735274068, 0.833333333333333 ] mass: 200.590000 reduced_to: 19 - symbol: Hg # 22 coordinates: [ 0.672813735274068, 0.579581404102960, 0.166666666666667 ] mass: 200.590000 reduced_to: 22 - symbol: Hg # 23 coordinates: [ 0.672813735274068, 0.579581404102960, 0.500000000000000 ] mass: 200.590000 reduced_to: 22 - symbol: Hg # 24 coordinates: [ 0.672813735274068, 0.579581404102960, 0.833333333333333 ] mass: 200.590000 reduced_to: 22 - symbol: Hg # 25 coordinates: [ 0.920418595897040, 0.827186264725932, 0.166666666666667 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 26 coordinates: [ 0.920418595897040, 0.827186264725932, 0.500000000000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 27 coordinates: [ 0.920418595897040, 0.827186264725932, 0.833333333333333 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 28 coordinates: [ 0.827186264725932, 0.079581404102960, 0.166666666666667 ] mass: 200.590000 reduced_to: 28 - symbol: Hg # 29 coordinates: [ 0.827186264725932, 0.079581404102960, 0.500000000000000 ] mass: 200.590000 reduced_to: 28 - symbol: Hg # 30 coordinates: [ 0.827186264725932, 0.079581404102960, 0.833333333333333 ] mass: 200.590000 reduced_to: 28 - symbol: Hg # 31 coordinates: [ 0.172813735274068, 0.920418595897040, 0.166666666666667 ] mass: 200.590000 reduced_to: 31 - symbol: Hg # 32 coordinates: [ 0.172813735274068, 0.920418595897040, 0.500000000000000 ] mass: 200.590000 reduced_to: 31 - symbol: Hg # 33 coordinates: [ 0.172813735274068, 0.920418595897040, 0.833333333333333 ] mass: 200.590000 reduced_to: 31 - symbol: Hg # 34 coordinates: [ 0.327186264725932, 0.420418595897040, 0.166666666666667 ] mass: 200.590000 reduced_to: 34 - symbol: Hg # 35 coordinates: [ 0.327186264725932, 0.420418595897040, 0.500000000000000 ] mass: 200.590000 reduced_to: 34 - symbol: Hg # 36 coordinates: [ 0.327186264725932, 0.420418595897040, 0.833333333333333 ] mass: 200.590000 reduced_to: 34 - symbol: Cl # 37 coordinates: [ 0.000000000000000, 0.500000000000000, 0.166666666666667 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.833333333333333 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 40 coordinates: [ 0.172240681869168, 0.327759318130832, 0.000000000000000 ] mass: 35.453000 reduced_to: 40 - symbol: Cl # 41 coordinates: [ 0.172240681869168, 0.327759318130832, 0.333333333333333 ] mass: 35.453000 reduced_to: 40 - symbol: Cl # 42 coordinates: [ 0.172240681869168, 0.327759318130832, 0.666666666666667 ] mass: 35.453000 reduced_to: 40 - symbol: Cl # 43 coordinates: [ 0.827759318130832, 0.672240681869168, 0.000000000000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 44 coordinates: [ 0.827759318130832, 0.672240681869168, 0.333333333333333 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 45 coordinates: [ 0.827759318130832, 0.672240681869168, 0.666666666666667 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 46 coordinates: [ 0.327759318130832, 0.827759318130832, 0.000000000000000 ] mass: 35.453000 reduced_to: 46 - symbol: Cl # 47 coordinates: [ 0.327759318130832, 0.827759318130832, 0.333333333333333 ] mass: 35.453000 reduced_to: 46 - symbol: Cl # 48 coordinates: [ 0.327759318130832, 0.827759318130832, 0.666666666666667 ] mass: 35.453000 reduced_to: 46 - symbol: Cl # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 52 - symbol: Cl # 53 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 35.453000 reduced_to: 52 - symbol: Cl # 54 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 35.453000 reduced_to: 52 - symbol: Cl # 55 coordinates: [ 0.672240681869168, 0.172240681869168, 0.000000000000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 56 coordinates: [ 0.672240681869168, 0.172240681869168, 0.333333333333333 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 57 coordinates: [ 0.672240681869168, 0.172240681869168, 0.666666666666667 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.166666666666667 ] mass: 35.453000 reduced_to: 58 - symbol: Cl # 59 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 58 - symbol: Cl # 60 coordinates: [ 0.500000000000000, 0.000000000000000, 0.833333333333333 ] mass: 35.453000 reduced_to: 58 - symbol: O # 61 coordinates: [ 0.269565460448715, 0.584743883556082, 0.166666666666667 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.269565460448715, 0.584743883556082, 0.500000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.269565460448715, 0.584743883556082, 0.833333333333333 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.730434539551285, 0.415256116443918, 0.166666666666667 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.730434539551285, 0.415256116443918, 0.500000000000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 66 coordinates: [ 0.730434539551285, 0.415256116443918, 0.833333333333333 ] mass: 15.999400 reduced_to: 64 - symbol: O # 67 coordinates: [ 0.415256116443918, 0.269565460448715, 0.166666666666667 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.415256116443918, 0.269565460448715, 0.500000000000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.415256116443918, 0.269565460448715, 0.833333333333333 ] mass: 15.999400 reduced_to: 67 - symbol: O # 70 coordinates: [ 0.769565460448715, 0.915256116443918, 0.166666666666667 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.769565460448715, 0.915256116443918, 0.500000000000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 72 coordinates: [ 0.769565460448715, 0.915256116443918, 0.833333333333333 ] mass: 15.999400 reduced_to: 70 - symbol: O # 73 coordinates: [ 0.915256116443918, 0.230434539551285, 0.166666666666667 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.915256116443918, 0.230434539551285, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.915256116443918, 0.230434539551285, 0.833333333333333 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.230434539551285, 0.084743883556082, 0.166666666666667 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.230434539551285, 0.084743883556082, 0.500000000000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 78 coordinates: [ 0.230434539551285, 0.084743883556082, 0.833333333333333 ] mass: 15.999400 reduced_to: 76 - symbol: O # 79 coordinates: [ 0.084743883556082, 0.769565460448715, 0.166666666666667 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.084743883556082, 0.769565460448715, 0.500000000000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.084743883556082, 0.769565460448715, 0.833333333333333 ] mass: 15.999400 reduced_to: 79 - symbol: O # 82 coordinates: [ 0.584743883556082, 0.730434539551285, 0.166666666666667 ] mass: 15.999400 reduced_to: 82 - symbol: O # 83 coordinates: [ 0.584743883556082, 0.730434539551285, 0.500000000000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 84 coordinates: [ 0.584743883556082, 0.730434539551285, 0.833333333333333 ] mass: 15.999400 reduced_to: 82nac: born_effective_charge: - # 1 (Ba) - [ 2.710608149285714, -0.277778950000000, 0.000000000000000 ] - [ -0.277778950000000, 2.710608149285714, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.111611900000001 ] - # 2 (Ba) - [ 2.710608149285714, -0.277778950000000, 0.000000000000000 ] - [ -0.277778950000000, 2.710608149285714, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.111611900000001 ] - # 3 (Ba) - [ 2.710608149285714, 0.277778950000000, 0.000000000000000 ] - [ 0.277778950000000, 2.710608149285714, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.111611900000001 ] - # 4 (Ba) - [ 2.710608149285714, 0.277778950000000, 0.000000000000000 ] - [ 0.277778950000000, 2.710608149285714, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.111611900000001 ] - # 5 (Hg) - [ 2.429971559285714, -0.027179240000000, 0.000000000000000 ] - [ 0.251410920000000, 1.999862179285715, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.681025450000000 ] - # 6 (Hg) - [ 2.429971559285714, -0.027179240000000, 0.000000000000000 ] - [ 0.251410920000000, 1.999862179285715, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.681025450000000 ] - # 7 (Hg) - [ 2.429971559285714, 0.027179240000000, 0.000000000000000 ] - [ -0.251410920000000, 1.999862179285715, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.681025450000000 ] - # 8 (Hg) - [ 1.999862179285715, -0.251410920000000, 0.000000000000000 ] - [ 0.027179240000000, 2.429971559285714, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.681025450000000 ] - # 9 (Hg) - [ 2.429971559285714, 0.027179240000000, 0.000000000000000 ] - [ -0.251410920000000, 1.999862179285715, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.681025450000000 ] - # 10 (Hg) - [ 1.999862179285715, 0.251410920000000, 0.000000000000000 ] - [ -0.027179240000000, 2.429971559285714, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.681025450000000 ] - # 11 (Hg) - [ 1.999862179285715, 0.251410920000000, 0.000000000000000 ] - [ -0.027179240000000, 2.429971559285714, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.681025450000000 ] - # 12 (Hg) - [ 1.999862179285715, -0.251410920000000, 0.000000000000000 ] - [ 0.027179240000000, 2.429971559285714, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.681025450000000 ] - # 13 (Cl) - [ -1.339017510714286, -0.371987150000000, 0.000000000000000 ] - [ -0.371987150000000, -1.339017510714286, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.594630320000000 ] - # 14 (Cl) - [ -1.713270490714285, -0.465026260000000, 0.000000000000000 ] - [ -0.465026260000000, -1.713270490714285, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.739234020000000 ] - # 15 (Cl) - [ -1.713270490714285, -0.465026260000000, 0.000000000000000 ] - [ -0.465026260000000, -1.713270490714285, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.739234020000000 ] - # 16 (Cl) - [ -1.713270490714285, 0.465026260000000, 0.000000000000000 ] - [ 0.465026260000000, -1.713270490714285, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.739234020000000 ] - # 17 (Cl) - [ -1.290114900714286, -0.072513320000000, 0.000000000000000 ] - [ 0.072513320000000, -1.290114900714286, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.194063360000000 ] - # 18 (Cl) - [ -1.290114900714286, 0.072513320000000, 0.000000000000000 ] - [ -0.072513320000000, -1.290114900714286, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.194063360000000 ] - # 19 (Cl) - [ -1.713270490714285, 0.465026260000000, 0.000000000000000 ] - [ 0.465026260000000, -1.713270490714285, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.739234020000000 ] - # 20 (Cl) - [ -1.339017510714286, 0.371987150000000, 0.000000000000000 ] - [ 0.371987150000000, -1.339017510714286, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.594630320000000 ] - # 21 (O) - [ -1.888938150714286, 0.142787360000000, 0.000000000000000 ] - [ -0.023117190000000, -2.223667040714285, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.420040970000000 ] - # 22 (O) - [ -1.888938150714286, 0.142787360000000, 0.000000000000000 ] - [ -0.023117190000000, -2.223667040714285, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.420040970000000 ] - # 23 (O) - [ -2.223667040714285, 0.023117190000000, 0.000000000000000 ] - [ -0.142787360000000, -1.888938150714286, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.420040970000000 ] - # 24 (O) - [ -1.888938150714286, -0.142787360000000, 0.000000000000000 ] - [ 0.023117190000000, -2.223667040714285, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.420040970000000 ] - # 25 (O) - [ -2.223667040714285, -0.023117190000000, 0.000000000000000 ] - [ 0.142787360000000, -1.888938150714286, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.420040970000000 ] - # 26 (O) - [ -1.888938150714286, -0.142787360000000, 0.000000000000000 ] - [ 0.023117190000000, -2.223667040714285, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.420040970000000 ] - # 27 (O) - [ -2.223667040714285, -0.023117190000000, 0.000000000000000 ] - [ 0.142787360000000, -1.888938150714286, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.420040970000000 ] - # 28 (O) - [ -2.223667040714285, 0.023117190000000, 0.000000000000000 ] - [ -0.142787360000000, -1.888938150714286, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.420040970000000 ] dielectric_constant: - [ 4.630345020000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.630345020000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.420527970000001 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0068118726730596, 0.0000000000000000, 0.0073210921784952 ] - [ -0.0068118726730596, 0.0000000000000000, -0.0073210921784952 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 29, 30, 31, 32 ] - atom: 2 pair_distance: 4.26498315 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 33, 34, 35, 36, 37, 38 ] - atom: 4 pair_distance: 4.54941662 displacements: - [ 0.0068118726730596, 0.0000000000000000, 0.0073210921784952 ] - [ -0.0068118726730596, 0.0000000000000000, -0.0073210921784952 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 39, 40, 41, 42 ] - atom: 5 pair_distance: 6.23596607 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 43, 44, 45, 46, 47, 48 ] - atom: 7 pair_distance: 6.55099942 displacements: - [ 0.0068118726730596, 0.0000000000000000, 0.0073210921784952 ] - [ -0.0068118726730596, 0.0000000000000000, -0.0073210921784952 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 49, 50, 51, 52 ] - atom: 8 pair_distance: 7.81701187 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 53, 54, 55, 56, 57, 58 ] - atom: 10 pair_distance: 6.55099942 displacements: - [ 0.0068118726730596, 0.0000000000000000, 0.0073210921784952 ] - [ -0.0068118726730596, 0.0000000000000000, -0.0073210921784952 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 59, 60, 61, 62 ] - atom: 11 pair_distance: 7.81701187 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 63, 64, 65, 66, 67, 68 ] - atom: 13 pair_distance: 4.03559700 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 69, 70, 71, 72, 73, 74 ] - atom: 14 pair_distance: 7.25714859 displacements: - [ 0.0068118726730596, 0.0000000000000000, 0.0073210921784952 ] - [ -0.0068118726730596, 0.0000000000000000, -0.0073210921784952 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 75, 76, 77, 78 ] - atom: 16 pair_distance: 6.78123414 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 79, 80, 81, 82, 83, 84 ] - atom: 17 pair_distance: 9.07553299 displacements: - [ 0.0068118726730596, 0.0000000000000000, 0.0073210921784952 ] - [ -0.0068118726730596, 0.0000000000000000, -0.0073210921784952 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 85, 86, 87, 88 ] - atom: 19 pair_distance: 5.93921312 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 89, 90, 91, 92, 93, 94 ] - atom: 20 pair_distance: 8.46489309 displacements: - [ 0.0068118726730596, 0.0000000000000000, 0.0073210921784952 ] - [ -0.0068118726730596, 0.0000000000000000, -0.0073210921784952 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 95, 96, 97, 98 ] - atom: 22 pair_distance: 5.93921312 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 99, 100, 101, 102, 103, 104 ] - atom: 23 pair_distance: 8.46489309 displacements: - [ 0.0068118726730596, 0.0000000000000000, 0.0073210921784952 ] - [ -0.0068118726730596, 0.0000000000000000, -0.0073210921784952 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 105, 106, 107, 108 ] - atom: 25 pair_distance: 4.03843778 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 109, 110, 111, 112, 113, 114 ] - atom: 26 pair_distance: 7.25872869 displacements: - [ 0.0068118726730596, 0.0000000000000000, 0.0073210921784952 ] - [ -0.0068118726730596, 0.0000000000000000, -0.0073210921784952 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 115, 116, 117, 118 ] - atom: 28 pair_distance: 6.78123414 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 119, 120, 121, 122, 123, 124 ] - atom: 29 pair_distance: 9.07553299 displacements: - [ 0.0068118726730596, 0.0000000000000000, 0.0073210921784952 ] - [ -0.0068118726730596, 0.0000000000000000, -0.0073210921784952 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 125, 126, 127, 128 ] - atom: 31 pair_distance: 4.03559700 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 129, 130, 131, 132, 133, 134 ] - atom: 32 pair_distance: 7.25714859 displacements: - [ 0.0068118726730596, 0.0000000000000000, 0.0073210921784952 ] - [ -0.0068118726730596, 0.0000000000000000, -0.0073210921784952 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 135, 136, 137, 138 ] - atom: 34 pair_distance: 4.03843778 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 139, 140, 141, 142, 143, 144 ] - atom: 35 pair_distance: 7.25872869 displacements: - [ 0.0068118726730596, 0.0000000000000000, 0.0073210921784952 ] - [ -0.0068118726730596, 0.0000000000000000, -0.0073210921784952 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 145, 146, 147, 148 ] - atom: 37 pair_distance: 3.11798303 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 149, 150, 151, 152, 153, 154 ] - atom: 38 pair_distance: 6.78984394 displacements: - [ 0.0068118726730596, 0.0000000000000000, 0.0073210921784952 ] - [ -0.0068118726730596, 0.0000000000000000, -0.0073210921784952 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 155, 156, 157, 158 ] - atom: 40 pair_distance: 3.68559346 displacements: - [ 0.0068118726730596, 0.0000000000000000, 0.0073210921784952 ] - [ -0.0068118726730596, 0.0000000000000000, -0.0073210921784952 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 159, 160, 161, 162 ] - atom: 41 pair_distance: 5.63681474 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 163, 164, 165, 166, 167, 168 ] - atom: 43 pair_distance: 3.68559346 displacements: - [ 0.0068118726730596, 0.0000000000000000, 0.0073210921784952 ] - [ -0.0068118726730596, 0.0000000000000000, -0.0073210921784952 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 169, 170, 171, 172 ] - atom: 44 pair_distance: 5.63681474 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 173, 174, 175, 176, 177, 178 ] - atom: 46 pair_distance: 3.24351494 displacements: - [ 0.0068118726730596, 0.0000000000000000, 0.0073210921784952 ] - [ -0.0068118726730596, 0.0000000000000000, -0.0073210921784952 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 179, 180, 181, 182 ] - atom: 47 pair_distance: 5.35821523 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 183, 184, 185, 186, 187, 188 ] - atom: 49 pair_distance: 4.63225611 displacements: - [ 0.0068118726730596, 0.0000000000000000, 0.0073210921784952 ] - [ -0.0068118726730596, 0.0000000000000000, -0.0073210921784952 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 189, 190, 191, 192 ] - atom: 50 pair_distance: 6.29665609 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 193, 194, 195, 196, 197, 198 ] - atom: 52 pair_distance: 4.63225611 displacements: - [ 0.0068118726730596, 0.0000000000000000, 0.0073210921784952 ] - [ -0.0068118726730596, 0.0000000000000000, -0.0073210921784952 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 199, 200, 201, 202 ] - atom: 53 pair_distance: 6.29665609 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 203, 204, 205, 206, 207, 208 ] - atom: 55 pair_distance: 7.79293155 displacements: - [ 0.0068118726730596, 0.0000000000000000, 0.0073210921784952 ] - [ -0.0068118726730596, 0.0000000000000000, -0.0073210921784952 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 209, 210, 211, 212 ] - atom: 56 pair_distance: 8.88368524 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 213, 214, 215, 216, 217, 218 ] - atom: 58 pair_distance: 6.50298514 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 219, 220, 221, 222, 223, 224 ] - atom: 59 pair_distance: 8.86955344 displacements: - [ 0.0068118726730596, 0.0000000000000000, 0.0073210921784952 ] - [ -0.0068118726730596, 0.0000000000000000, -0.0073210921784952 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 225, 226, 227, 228 ] - atom: 61 pair_distance: 2.73300358 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 229, 230, 231, 232, 233, 234 ] - atom: 62 pair_distance: 6.62189332 displacements: - [ 0.0068118726730596, 0.0000000000000000, 0.0073210921784952 ] - [ -0.0068118726730596, 0.0000000000000000, -0.0073210921784952 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 235, 236, 237, 238 ] - atom: 64 pair_distance: 5.88282263 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 239, 240, 241, 242, 243, 244 ] - atom: 65 pair_distance: 8.42542370 displacements: - [ 0.0068118726730596, 0.0000000000000000, 0.0073210921784952 ] - [ -0.0068118726730596, 0.0000000000000000, -0.0073210921784952 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 245, 246, 247, 248 ] - 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