# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/83f03834-224c-4c3e-a010-aedc72f0ff53/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 Lu3B5O12 / Pmna (53) / materials id 554282](https://mdr.nims.go.jp/datasets/99aa1981-1e88-4b24-bcb0-af016113d031) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pmna" number: 53 Hall_symbol: "-P 2ac 2"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, 1 ]primitive_cell: lattice: - [ 12.675546600000001, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: B # 13 coordinates: [ 0.000000000000000, 0.957560570000007, 0.127819059999998 ] mass: 10.811000 reduced_to: 13 - symbol: B # 14 coordinates: [ 0.297917229999995, 0.034643990000001, 0.150487189999997 ] mass: 10.811000 reduced_to: 14 - symbol: B # 15 coordinates: [ 0.702082770000005, 0.965356009999999, 0.849512810000003 ] mass: 10.811000 reduced_to: 15 - symbol: B # 16 coordinates: [ 0.338272099999999, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 16 - symbol: B # 17 coordinates: [ 0.500000000000000, 0.957560570000007, 0.372180940000002 ] mass: 10.811000 reduced_to: 17 - symbol: B # 18 coordinates: [ 0.838272099999999, 0.000000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 18 - symbol: B # 19 coordinates: [ 0.202082770000005, 0.034643990000001, 0.349512810000003 ] mass: 10.811000 reduced_to: 19 - symbol: B # 20 coordinates: [ 0.297917229999995, 0.965356009999999, 0.849512810000003 ] mass: 10.811000 reduced_to: 20 - symbol: B # 21 coordinates: [ 0.797917229999995, 0.965356009999999, 0.650487189999997 ] mass: 10.811000 reduced_to: 21 - symbol: B # 22 coordinates: [ 0.202082770000005, 0.965356009999999, 0.650487189999997 ] mass: 10.811000 reduced_to: 22 - symbol: B # 23 coordinates: [ 0.500000000000000, 0.035691000000000, 0.851540709999961 ] mass: 10.811000 reduced_to: 23 - symbol: B # 24 coordinates: [ 0.797917229999995, 0.034643990000001, 0.349512810000003 ] mass: 10.811000 reduced_to: 24 - symbol: B # 25 coordinates: [ 0.500000000000000, 0.042439429999993, 0.627819059999998 ] mass: 10.811000 reduced_to: 25 - symbol: B # 26 coordinates: [ 0.661727900000001, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 26 - symbol: B # 27 coordinates: [ 0.500000000000000, 0.964309000000000, 0.148459290000039 ] mass: 10.811000 reduced_to: 27 - symbol: B # 28 coordinates: [ 0.702082770000005, 0.034643990000001, 0.150487189999997 ] mass: 10.811000 reduced_to: 28 - symbol: B # 29 coordinates: [ 0.000000000000000, 0.035691000000000, 0.648459290000039 ] mass: 10.811000 reduced_to: 29 - symbol: B # 30 coordinates: [ 0.000000000000000, 0.042439429999993, 0.872180940000002 ] mass: 10.811000 reduced_to: 30 - symbol: B # 31 coordinates: [ 0.000000000000000, 0.964309000000000, 0.351540709999961 ] mass: 10.811000 reduced_to: 31 - symbol: B # 32 coordinates: [ 0.161727900000001, 0.000000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.096305989999993, 0.166076229999999, 0.924460339999978 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.766816190000000, 0.195881860000000, 0.063870040000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.266816190000000, 0.195881860000000, 0.436129960000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.000000000000000, 0.264986029999997, 0.141399540000001 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.703938989999993, 0.280668349999999, 0.848056999999963 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.733183810000000, 0.804118140000000, 0.563870040000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.796061010000007, 0.280668349999999, 0.651943000000037 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.500000000000000, 0.264986029999997, 0.358600459999999 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.403694010000007, 0.166076229999999, 0.575539660000022 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.000000000000000, 0.735013970000002, 0.858600459999999 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.500000000000000, 0.259001639999998, 0.932149639999977 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.703938989999993, 0.719331650000002, 0.151943000000037 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.266816190000000, 0.804118140000000, 0.563870040000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.000000000000000, 0.740998360000003, 0.432149639999977 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.000000000000000, 0.259001639999998, 0.567850360000023 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.203938989999993, 0.719331650000002, 0.348056999999963 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.500000000000000, 0.740998360000003, 0.067850360000023 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.500000000000000, 0.735013970000002, 0.641399540000001 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.094832979999999, 0.165324660000000, 0.355574020000003 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.750000000000000, 0.164416699999999, 0.250000000000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.403694010000007, 0.833923770000001, 0.424460339999978 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.405167020000001, 0.834675340000000, 0.855574020000003 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.766816190000000, 0.804118140000000, 0.936129960000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.903694010000007, 0.166076229999999, 0.924460339999978 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.594832979999999, 0.834675340000000, 0.855574020000003 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.594832979999999, 0.165324660000000, 0.144425979999997 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.233183810000000, 0.195881860000000, 0.063870040000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.733183810000000, 0.195881860000000, 0.436129960000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.903694010000007, 0.833923770000001, 0.075539660000022 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.500000000000000, 0.198176910000000, 0.739970829999999 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.233183810000000, 0.804118140000000, 0.936129960000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.296061010000007, 0.719331650000002, 0.151943000000037 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.203938989999993, 0.280668349999999, 0.651943000000037 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.750000000000000, 0.835583300000001, 0.750000000000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.596305989999993, 0.833923770000001, 0.424460339999978 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.405167020000001, 0.165324660000000, 0.144425979999997 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.000000000000000, 0.801823090000000, 0.239970829999999 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.094832979999999, 0.834675340000000, 0.644425979999997 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.905167020000001, 0.165324660000000, 0.355574020000003 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.250000000000000, 0.835583300000001, 0.750000000000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.500000000000000, 0.801823090000000, 0.260029170000001 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.796061010000007, 0.719331650000002, 0.348056999999963 ] mass: 15.999400 reduced_to: 74 - symbol: O # 75 coordinates: [ 0.250000000000000, 0.164416699999999, 0.250000000000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.905167020000001, 0.834675340000000, 0.644425979999997 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.296061010000007, 0.280668349999999, 0.848056999999963 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.096305989999993, 0.833923770000001, 0.075539660000022 ] mass: 15.999400 reduced_to: 78 - symbol: O # 79 coordinates: [ 0.596305989999993, 0.166076229999999, 0.575539660000022 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.000000000000000, 0.198176910000000, 0.760029170000001 ] mass: 15.999400 reduced_to: 80nac: born_effective_charge: - # 1 (Lu) - [ 3.937914909999999, 0.040814460000000, 0.216562430000000 ] - [ 0.011162460000000, 3.826071970000001, 0.133352190000000 ] - [ 0.130902980000000, 0.128223770000000, 3.168132539000000 ] - # 2 (Lu) - [ 3.750273480000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.550137960000000, -0.037201050000000 ] - [ 0.000000000000000, -0.106906430000000, 3.721263269000000 ] - # 3 (Lu) - [ 3.750273480000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.550137960000000, 0.037201050000000 ] - [ 0.000000000000000, 0.106906430000000, 3.721263269000000 ] - # 4 (Lu) - [ 3.750273480000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.550137960000000, -0.037201050000000 ] - [ 0.000000000000000, -0.106906430000000, 3.721263269000000 ] - # 5 (Lu) - [ 3.937914909999999, 0.040814460000000, -0.216562430000000 ] - [ 0.011162460000000, 3.826071970000001, -0.133352190000000 ] - [ -0.130902980000000, -0.128223770000000, 3.168132539000000 ] - # 6 (Lu) - [ 3.750273480000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.550137960000000, 0.037201050000000 ] - [ 0.000000000000000, 0.106906430000000, 3.721263269000000 ] - # 7 (Lu) - [ 3.937914909999999, -0.040814460000000, -0.216562430000000 ] - [ -0.011162460000000, 3.826071970000001, 0.133352190000000 ] - [ -0.130902980000000, 0.128223770000000, 3.168132539000000 ] - # 8 (Lu) - [ 3.937914909999999, 0.040814460000000, 0.216562430000000 ] - [ 0.011162460000000, 3.826071970000001, 0.133352190000000 ] - [ 0.130902980000000, 0.128223770000000, 3.168132539000000 ] - # 9 (Lu) - [ 3.937914909999999, -0.040814460000000, 0.216562430000000 ] - [ -0.011162460000000, 3.826071970000001, -0.133352190000000 ] - [ 0.130902980000000, -0.128223770000000, 3.168132539000000 ] - # 10 (Lu) - [ 3.937914909999999, -0.040814460000000, 0.216562430000000 ] - [ -0.011162460000000, 3.826071970000001, -0.133352190000000 ] - [ 0.130902980000000, -0.128223770000000, 3.168132539000000 ] - # 11 (Lu) - [ 3.937914909999999, -0.040814460000000, -0.216562430000000 ] - [ -0.011162460000000, 3.826071970000001, 0.133352190000000 ] - [ -0.130902980000000, 0.128223770000000, 3.168132539000000 ] - # 12 (Lu) - [ 3.937914909999999, 0.040814460000000, -0.216562430000000 ] - [ 0.011162460000000, 3.826071970000001, -0.133352190000000 ] - [ -0.130902980000000, -0.128223770000000, 3.168132539000000 ] - # 13 (B) - [ 2.638980580000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.653445350000000, -0.022733240000000 ] - [ 0.000000000000000, 0.163131140000000, 2.193808489000000 ] - # 14 (B) - [ 2.320570480000000, -0.069149070000000, -0.059612610000000 ] - [ -0.114341120000000, 2.654089590000000, 0.064750530000000 ] - [ -0.050042940000000, -0.057799940000000, 2.175807219000000 ] - # 15 (B) - [ 2.320570480000000, -0.069149070000000, -0.059612610000000 ] - [ -0.114341120000000, 2.654089590000000, 0.064750530000000 ] - [ -0.050042940000000, -0.057799940000000, 2.175807219000000 ] - # 16 (B) - [ 2.659284319999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.145194750000000, -0.021890460000000 ] - [ 0.000000000000000, 0.108972060000000, 3.056616569000000 ] - # 17 (B) - [ 2.638980580000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.653445350000000, 0.022733240000000 ] - [ 0.000000000000000, -0.163131140000000, 2.193808489000000 ] - # 18 (B) - [ 2.659284319999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.145194750000000, 0.021890460000000 ] - [ 0.000000000000000, -0.108972060000000, 3.056616569000000 ] - # 19 (B) - [ 2.320570480000000, 0.069149070000000, -0.059612610000000 ] - [ 0.114341120000000, 2.654089590000000, -0.064750530000000 ] - [ -0.050042940000000, 0.057799940000000, 2.175807219000000 ] - # 20 (B) - [ 2.320570480000000, 0.069149070000000, 0.059612610000000 ] - [ 0.114341120000000, 2.654089590000000, 0.064750530000000 ] - [ 0.050042940000000, -0.057799940000000, 2.175807219000000 ] - # 21 (B) - [ 2.320570480000000, 0.069149070000000, -0.059612610000000 ] - [ 0.114341120000000, 2.654089590000000, -0.064750530000000 ] - [ -0.050042940000000, 0.057799940000000, 2.175807219000000 ] - # 22 (B) - [ 2.320570480000000, -0.069149070000000, 0.059612610000000 ] - [ -0.114341120000000, 2.654089590000000, -0.064750530000000 ] - [ 0.050042940000000, 0.057799940000000, 2.175807219000000 ] - # 23 (B) - [ 2.596445660000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.697636090000000, 0.168944050000000 ] - [ 0.000000000000000, 0.120920520000000, 2.644948009000000 ] - # 24 (B) - [ 2.320570480000000, -0.069149070000000, 0.059612610000000 ] - [ -0.114341120000000, 2.654089590000000, -0.064750530000000 ] - [ 0.050042940000000, 0.057799940000000, 2.175807219000000 ] - # 25 (B) - [ 2.638980580000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.653445350000000, 0.022733240000000 ] - [ 0.000000000000000, -0.163131140000000, 2.193808489000000 ] - # 26 (B) - [ 2.659284319999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.145194750000000, -0.021890460000000 ] - [ 0.000000000000000, 0.108972060000000, 3.056616569000000 ] - # 27 (B) - [ 2.596445660000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.697636090000000, 0.168944050000000 ] - [ 0.000000000000000, 0.120920520000000, 2.644948009000000 ] - # 28 (B) - [ 2.320570480000000, 0.069149070000000, 0.059612610000000 ] - [ 0.114341120000000, 2.654089590000000, 0.064750530000000 ] - [ 0.050042940000000, -0.057799940000000, 2.175807219000000 ] - # 29 (B) - [ 2.596445660000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.697636090000000, -0.168944050000000 ] - [ 0.000000000000000, -0.120920520000000, 2.644948009000000 ] - # 30 (B) - [ 2.638980580000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.653445350000000, -0.022733240000000 ] - [ 0.000000000000000, 0.163131140000000, 2.193808489000000 ] - # 31 (B) - [ 2.596445660000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.697636090000000, -0.168944050000000 ] - [ 0.000000000000000, -0.120920520000000, 2.644948009000000 ] - # 32 (B) - [ 2.659284319999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.145194750000000, 0.021890460000000 ] - [ 0.000000000000000, -0.108972060000000, 3.056616569000000 ] - # 33 (O) - [ -2.063198100000001, -0.126987930000000, -0.552996190000000 ] - [ -0.112625410000000, -1.695963630000000, 0.533588570000000 ] - [ -0.561002560000000, 0.496696620000000, -2.028078831000000 ] - # 34 (O) - [ -1.948652460000000, 0.183370960000000, 0.249737530000000 ] - [ 0.188121020000000, -1.769367850000000, -0.112268970000000 ] - [ 0.304550240000000, -0.033923690000000, -1.981058641000001 ] - # 35 (O) - [ -1.948652460000000, 0.183370960000000, -0.249737530000000 ] - [ 0.188121020000000, -1.769367850000000, 0.112268970000000 ] - [ -0.304550240000000, 0.033923690000000, -1.981058641000001 ] - # 36 (O) - [ -2.317722700000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.619688329999999, -0.431106500000000 ] - [ 0.000000000000000, -0.364729550000000, -1.183681431000000 ] - # 37 (O) - [ -1.732474110000000, -0.010172910000000, 0.144771660000000 ] - [ -0.009137410000000, -2.484531260000000, 0.069026030000000 ] - [ 0.118074570000000, 0.066584670000000, -1.793929711000001 ] - # 38 (O) - [ -1.948652460000000, 0.183370960000000, -0.249737530000000 ] - [ 0.188121020000000, -1.769367850000000, 0.112268970000000 ] - [ -0.304550240000000, 0.033923690000000, -1.981058641000001 ] - # 39 (O) - [ -1.732474110000000, 0.010172910000000, 0.144771660000000 ] - [ 0.009137410000000, -2.484531260000000, -0.069026030000000 ] - [ 0.118074570000000, -0.066584670000000, -1.793929711000001 ] - # 40 (O) - [ -2.317722700000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.619688329999999, 0.431106500000000 ] - [ 0.000000000000000, 0.364729550000000, -1.183681431000000 ] - # 41 (O) - [ -2.063198100000001, 0.126987930000000, -0.552996190000000 ] - [ 0.112625410000000, -1.695963630000000, -0.533588570000000 ] - [ -0.561002560000000, -0.496696620000000, -2.028078831000000 ] - # 42 (O) - [ -2.317722700000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.619688329999999, -0.431106500000000 ] - [ 0.000000000000000, -0.364729550000000, -1.183681431000000 ] - # 43 (O) - [ -2.137579620000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.083035170000000, -0.803223890000000 ] - [ 0.000000000000000, -0.848480410000000, -1.927594951000000 ] - # 44 (O) - [ -1.732474110000000, 0.010172910000000, -0.144771660000000 ] - [ 0.009137410000000, -2.484531260000000, 0.069026030000000 ] - [ -0.118074570000000, 0.066584670000000, -1.793929711000001 ] - # 45 (O) - [ -1.948652460000000, -0.183370960000000, 0.249737530000000 ] - [ -0.188121020000000, -1.769367850000000, 0.112268970000000 ] - [ 0.304550240000000, 0.033923690000000, -1.981058641000001 ] - # 46 (O) - [ -2.137579620000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.083035170000000, 0.803223890000000 ] - [ 0.000000000000000, 0.848480410000000, -1.927594951000000 ] - # 47 (O) - [ -2.137579620000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.083035170000000, 0.803223890000000 ] - [ 0.000000000000000, 0.848480410000000, -1.927594951000000 ] - # 48 (O) - [ -1.732474110000000, 0.010172910000000, 0.144771660000000 ] - [ 0.009137410000000, -2.484531260000000, -0.069026030000000 ] - [ 0.118074570000000, -0.066584670000000, -1.793929711000001 ] - # 49 (O) - [ -2.137579620000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.083035170000000, -0.803223890000000 ] - [ 0.000000000000000, -0.848480410000000, -1.927594951000000 ] - # 50 (O) - [ -2.317722700000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.619688329999999, 0.431106500000000 ] - [ 0.000000000000000, 0.364729550000000, -1.183681431000000 ] - # 51 (O) - [ -2.313870490000000, -0.192513680000000, -0.005871800000000 ] - [ -0.298083460000000, -1.847137760000001, -0.061574480000000 ] - [ 0.046113770000000, -0.109593850000000, -1.500795281000000 ] - # 52 (O) - [ -1.799004280000000, 0.000000000000000, -0.377534280000000 ] - [ 0.000000000000000, -1.901393250000000, 0.000000000000000 ] - [ -0.348419110000000, 0.000000000000000, -2.259134201000000 ] - # 53 (O) - [ -2.063198100000001, -0.126987930000000, 0.552996190000000 ] - [ -0.112625410000000, -1.695963630000000, -0.533588570000000 ] - [ 0.561002560000000, -0.496696620000000, -2.028078831000000 ] - # 54 (O) - [ -2.313870490000000, -0.192513680000000, 0.005871800000000 ] - [ -0.298083460000000, -1.847137760000001, 0.061574480000000 ] - [ -0.046113770000000, 0.109593850000000, -1.500795281000000 ] - # 55 (O) - [ -1.948652460000000, -0.183370960000000, -0.249737530000000 ] - [ -0.188121020000000, -1.769367850000000, -0.112268970000000 ] - [ -0.304550240000000, -0.033923690000000, -1.981058641000001 ] - # 56 (O) - [ -2.063198100000001, 0.126987930000000, 0.552996190000000 ] - [ 0.112625410000000, -1.695963630000000, 0.533588570000000 ] - [ 0.561002560000000, 0.496696620000000, -2.028078831000000 ] - # 57 (O) - [ -2.313870490000000, 0.192513680000000, -0.005871800000000 ] - [ 0.298083460000000, -1.847137760000001, 0.061574480000000 ] - [ 0.046113770000000, 0.109593850000000, -1.500795281000000 ] - # 58 (O) - [ -2.313870490000000, -0.192513680000000, 0.005871800000000 ] - [ -0.298083460000000, -1.847137760000001, 0.061574480000000 ] - [ -0.046113770000000, 0.109593850000000, -1.500795281000000 ] - # 59 (O) - [ -1.948652460000000, -0.183370960000000, -0.249737530000000 ] - [ -0.188121020000000, -1.769367850000000, -0.112268970000000 ] - [ -0.304550240000000, -0.033923690000000, -1.981058641000001 ] - # 60 (O) - [ -1.948652460000000, -0.183370960000000, 0.249737530000000 ] - [ -0.188121020000000, -1.769367850000000, 0.112268970000000 ] - [ 0.304550240000000, 0.033923690000000, -1.981058641000001 ] - # 61 (O) - [ -2.063198100000001, -0.126987930000000, -0.552996190000000 ] - [ -0.112625410000000, -1.695963630000000, 0.533588570000000 ] - [ -0.561002560000000, 0.496696620000000, -2.028078831000000 ] - # 62 (O) - [ -1.791257900000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.808619520000000, 0.068557490000000 ] - [ 0.000000000000000, 0.232462630000000, -2.326380341000000 ] - # 63 (O) - [ -1.948652460000000, 0.183370960000000, 0.249737530000000 ] - [ 0.188121020000000, -1.769367850000000, -0.112268970000000 ] - [ 0.304550240000000, -0.033923690000000, -1.981058641000001 ] - # 64 (O) - [ -1.732474110000000, -0.010172910000000, 0.144771660000000 ] - [ -0.009137410000000, -2.484531260000000, 0.069026030000000 ] - [ 0.118074570000000, 0.066584670000000, -1.793929711000001 ] - # 65 (O) - [ -1.732474110000000, -0.010172910000000, -0.144771660000000 ] - [ -0.009137410000000, -2.484531260000000, -0.069026030000000 ] - [ -0.118074570000000, -0.066584670000000, -1.793929711000001 ] - # 66 (O) - [ -1.799004280000000, 0.000000000000000, 0.377534280000000 ] - [ 0.000000000000000, -1.901393250000000, 0.000000000000000 ] - [ 0.348419110000000, 0.000000000000000, -2.259134201000000 ] - # 67 (O) - [ -2.063198100000001, 0.126987930000000, -0.552996190000000 ] - [ 0.112625410000000, -1.695963630000000, -0.533588570000000 ] - [ -0.561002560000000, -0.496696620000000, -2.028078831000000 ] - # 68 (O) - [ -2.313870490000000, 0.192513680000000, -0.005871800000000 ] - [ 0.298083460000000, -1.847137760000001, 0.061574480000000 ] - [ 0.046113770000000, 0.109593850000000, -1.500795281000000 ] - # 69 (O) - [ -1.791257900000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.808619520000000, -0.068557490000000 ] - [ 0.000000000000000, -0.232462630000000, -2.326380341000000 ] - # 70 (O) - [ -2.313870490000000, 0.192513680000000, 0.005871800000000 ] - [ 0.298083460000000, -1.847137760000001, -0.061574480000000 ] - [ -0.046113770000000, -0.109593850000000, -1.500795281000000 ] - # 71 (O) - [ -2.313870490000000, 0.192513680000000, 0.005871800000000 ] - [ 0.298083460000000, -1.847137760000001, -0.061574480000000 ] - [ -0.046113770000000, -0.109593850000000, -1.500795281000000 ] - # 72 (O) - [ -1.799004280000000, 0.000000000000000, -0.377534280000000 ] - [ 0.000000000000000, -1.901393250000000, 0.000000000000000 ] - [ -0.348419110000000, 0.000000000000000, -2.259134201000000 ] - # 73 (O) - [ -1.791257900000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.808619520000000, 0.068557490000000 ] - [ 0.000000000000000, 0.232462630000000, -2.326380341000000 ] - # 74 (O) - [ -1.732474110000000, -0.010172910000000, -0.144771660000000 ] - [ -0.009137410000000, -2.484531260000000, -0.069026030000000 ] - [ -0.118074570000000, -0.066584670000000, -1.793929711000001 ] - # 75 (O) - [ -1.799004280000000, 0.000000000000000, 0.377534280000000 ] - [ 0.000000000000000, -1.901393250000000, 0.000000000000000 ] - [ 0.348419110000000, 0.000000000000000, -2.259134201000000 ] - # 76 (O) - [ -2.313870490000000, -0.192513680000000, -0.005871800000000 ] - [ -0.298083460000000, -1.847137760000001, -0.061574480000000 ] - [ 0.046113770000000, -0.109593850000000, -1.500795281000000 ] - # 77 (O) - [ -1.732474110000000, 0.010172910000000, -0.144771660000000 ] - [ 0.009137410000000, -2.484531260000000, 0.069026030000000 ] - [ -0.118074570000000, 0.066584670000000, -1.793929711000001 ] - # 78 (O) - [ -2.063198100000001, 0.126987930000000, 0.552996190000000 ] - [ 0.112625410000000, -1.695963630000000, 0.533588570000000 ] - [ 0.561002560000000, 0.496696620000000, -2.028078831000000 ] - # 79 (O) - [ -2.063198100000001, -0.126987930000000, 0.552996190000000 ] - [ -0.112625410000000, -1.695963630000000, -0.533588570000000 ] - [ 0.561002560000000, -0.496696620000000, -2.028078831000000 ] - # 80 (O) - [ -1.791257900000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.808619520000000, -0.068557490000000 ] - [ 0.000000000000000, -0.232462630000000, -2.326380341000000 ] dielectric_constant: - [ 3.638745199999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.616264619999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.455968130000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0292460352624659, -0.0062731068849510, 0.0023059816644075 ] - [ -0.0243439860736317, -0.0150824592771336, 0.0089381074171456 ] - [ 0.0171754666272212, 0.0135765668265506, -0.0205104894954122 ] - [ -0.0196495089090399, -0.0226686702903518, 0.0001678895496499 ] - [ 0.0149226690573845, 0.0071318577194024, -0.0250289942601372 ] - [ 0.0174580615135078, 0.0039675002869151, -0.0240722875868478 ] - [ 0.0037546640784259, 0.0240120529363448, 0.0175876039141310 ] - [ 0.0224167436942632, 0.0199177339120833, -0.0008794759537112 ] - [ -0.0154686762723151, 0.0132409565767000, 0.0220317299210992 ] - [ -0.0270140029803467, 0.0044999418218652, -0.0122472105631303 ] - [ -0.0077892673175444, -0.0152569999734439, -0.0246282615396655 ] - [ 0.0036054014701804, -0.0287179496508493, 0.0078917962524451 ] - [ -0.0085761841840863, 0.0284923816518927, 0.0038253434673915 ] - [ -0.0113300995186344, -0.0273944012251504, 0.0046016982097173 ] - [ 0.0135110812017356, 0.0117697353936782, -0.0240608398341144 ] - [ -0.0236115488484008, 0.0175489467143683, 0.0058761577749280 ] - [ -0.0121746996859088, -0.0151154207290912, -0.0228757676098638 ] - [ -0.0095122913343489, -0.0009660249072413, -0.0284355958166707 ] - [ -0.0019338045161515, 0.0295274749231773, -0.0049384840542872 ] - [ -0.0157863357778028, -0.0040525086801724, -0.0251866785445718 ] - [ 0.0149489557898180, -0.0127218960442517, 0.0226866057803568 ] - [ 0.0153399596617284, -0.0125887835490408, 0.0224990703437263 ] - [ -0.0118967939833300, -0.0095140474868232, -0.0258447130635393 ] - [ 0.0128071290385061, 0.0014082459035833, -0.0270923289745658 ] - [ -0.0052838397704469, 0.0089019713884607, 0.0281573426068454 ] - [ 0.0013410838233216, -0.0234384825397071, 0.0186772329432031 ] - [ -0.0098895629956231, 0.0269587459685159, 0.0086846162586858 ] - [ -0.0210876390174091, 0.0191170756688824, -0.0094788658890012 ] - [ 0.0202066784019939, -0.0192275129524590, 0.0110450393218591 ] - [ 0.0136761499669583, -0.0226833966755377, -0.0140863919206257 ] - [ 0.0124525122136266, 0.0051410960213054, 0.0268049262500235 ] - [ -0.0089214372121885, -0.0275368286404178, -0.0078823236737173 ] - [ -0.0278830049117713, -0.0067939412308499, 0.0087395880704925 ] - [ -0.0172044060667390, 0.0207340021020641, 0.0131950584963597 ] - [ -0.0151441944828019, 0.0214208461832634, 0.0145533749439792 ] - [ 0.0260198955833346, -0.0103274296575279, 0.0107846757253603 ] - [ 0.0098323291117952, -0.0271795179501622, 0.0080373570428440 ] - [ -0.0109341198632607, 0.0199523543169959, 0.0195537357051000 ] - [ 0.0214540879703277, 0.0022530070845392, 0.0208481670282655 ] - [ 0.0281901108504128, -0.0100027282918882, -0.0022941396993429 ] - [ 0.0181695656999152, -0.0147114278521665, 0.0188000205538974 ] - [ -0.0171863635603558, 0.0209307844887675, -0.0129046955894374 ] - [ 0.0108125607875089, -0.0267974030497925, -0.0080614960772424 ] - [ 0.0166330945674866, 0.0031870488807575, -0.0247625298493654 ] - [ 0.0252148363388609, -0.0089455355984648, -0.0135716403305223 ] - [ 0.0157359054846025, -0.0012281292645531, -0.0255122123127181 ] - [ -0.0133441103160030, -0.0092932614400320, 0.0252105139114925 ] - [ 0.0164202852964460, 0.0243734220196845, 0.0060258219218357 ] - [ -0.0138684038362543, 0.0126156774992799, -0.0234203342475877 ] - [ -0.0131066679166815, -0.0258335931223474, 0.0078000463146595 ] - [ 0.0143871690682358, 0.0254917868889227, -0.0065710096189052 ] - [ -0.0299062161390150, -0.0017644080110306, -0.0015827509649759 ] - [ 0.0185092046840367, -0.0124333690938951, 0.0200703929941446 ] - [ 0.0275424764963565, -0.0092179812131088, -0.0075127099506385 ] - [ -0.0107558063867159, -0.0247627379070726, -0.0130812629480914 ] - [ 0.0269639471405746, -0.0116974025387780, 0.0060096862186049 ] - [ 0.0138624477369335, 0.0062451610077921, -0.0258617576109502 ] - [ 0.0139974577673957, -0.0009983062486596, -0.0265155531845719 ] - [ -0.0224354005419622, 0.0195870729512162, -0.0036054647031217 ] - [ 0.0179344964775211, -0.0146457839561082, 0.0190749796437319 ] - [ -0.0093767804164991, -0.0183880112657261, 0.0217705542123367 ] - [ -0.0295618398706932, -0.0004468501011300, 0.0050890026966599 ] - [ 0.0114984307135909, -0.0228352001015703, 0.0156952135202422 ] - [ 0.0287663904139123, -0.0032120672809481, -0.0078852651405669 ] - [ -0.0040343767779831, -0.0115640570132638, -0.0273860619550759 ] - [ 0.0265198324449280, 0.0126754166645850, -0.0060026910192098 ] - [ -0.0084523791981504, -0.0271818152515612, 0.0094713359944979 ] - [ 0.0035892431566157, -0.0050684256135569, 0.0293501004318985 ] - [ -0.0150145416515024, -0.0225226394814864, 0.0129342278386571 ] - [ 0.0059031799679044, 0.0280505084465925, -0.0088499402344975 ] - [ -0.0058671682904007, -0.0109263627249744, 0.0273164956364173 ] - [ -0.0124977086481137, 0.0266322949008144, 0.0058760655938237 ] - [ 0.0127672681468731, 0.0270342139715872, 0.0024795441121867 ] - [ 0.0187512261813810, -0.0221597807040626, -0.0075720298363480 ] - [ -0.0174687902794913, -0.0149823708857112, 0.0192449975010168 ] - [ 0.0233362860934157, 0.0107910583905641, -0.0154586807385911 ] - [ 0.0207031141813146, -0.0080187539402264, 0.0201762397002403 ] - [ 0.0134104673860551, -0.0097793358138632, -0.0249904772969074 ] - [ -0.0039319447522678, -0.0172478231458582, 0.0242291643932331 ] - [ -0.0237201905666722, 0.0183646313720550, -0.0003047524393443 ] - # 2 - [ 0.0293612943740463, -0.0036049952884933, 0.0049918334958751 ] - [ -0.0208126517447673, -0.0111274578906178, -0.0185206157630777 ] - [ 0.0122758385946600, 0.0265863367805148, 0.0065169381914288 ] - [ -0.0140490434342936, -0.0032646102196254, 0.0263052599054875 ] - [ -0.0027251078180534, 0.0296251981749141, -0.0038628254525738 ] - [ -0.0056748487443476, 0.0066064241268522, 0.0287080346242114 ] - [ 0.0086059330975729, 0.0273054872041652, -0.0089637204364745 ] - [ 0.0216800477397147, 0.0078329579685242, -0.0191994869584326 ] - [ -0.0282355545911337, 0.0065412923390654, 0.0077437039887896 ] - [ -0.0299385935903243, 0.0018917125202251, -0.0003194332077540 ] - [ 0.0130710585975188, 0.0263503121702342, -0.0058998708181992 ] - [ 0.0002398868699501, 0.0058197673375220, 0.0294291141971133 ] - [ 0.0215399768119950, -0.0183399600372795, -0.0099837500354179 ] - [ 0.0070151667584419, -0.0026648836152854, -0.0290462705122058 ] - [ -0.0022085780446596, 0.0211656394636255, 0.0211456352261280 ] - [ -0.0174513149495301, 0.0163221367289970, 0.0181394448407947 ] - [ 0.0281991222840879, -0.0019701075644605, -0.0100463017370330 ] - [ -0.0097457839958375, -0.0244358644820490, -0.0144190228975965 ] - [ -0.0081075660513800, -0.0068692144015326, -0.0280549686549154 ] - [ -0.0185574727130483, 0.0186860475962264, -0.0143684317771992 ] - [ 0.0254202374680021, -0.0089350929121570, -0.0131899826277939 ] - [ 0.0285280317284954, -0.0063176239241673, -0.0067999289445366 ] - [ -0.0010033755983741, -0.0267909271146490, -0.0134625206312247 ] - [ -0.0034273477318182, -0.0055642646231746, 0.0292795533901815 ] - [ -0.0254273717150703, -0.0064975039454061, 0.0145337954486456 ] - [ -0.0124720347857183, 0.0180923314923437, 0.0204234152255440 ] - [ -0.0201011730320370, 0.0017013095042694, -0.0222046929433125 ] - [ 0.0117761713463362, -0.0274335769377812, 0.0029530737919277 ] - [ 0.0130554766194470, 0.0249622315063646, -0.0103170503760392 ] - [ 0.0296572307160838, -0.0032764967957565, 0.0031166063274611 ] - [ -0.0008362819712483, 0.0205439505659103, 0.0218459773782268 ] - [ -0.0149735376880764, -0.0027004496266464, -0.0258553812758138 ] - [ 0.0281537855496988, 0.0069338517643873, 0.0076997440821806 ] - 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