# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/eabc9853-bfa7-4430-b8b4-6410f6cde74e/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 K3TmSi2O7 / P6_3/mcm (193) / materials id 16598](https://mdr.nims.go.jp/datasets/a683ae88-68cc-49b3-9422-433a5239b250) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P6_3/mcm" number: 193 Hall_symbol: "-P 6c 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: - 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symbol: O # 16 coordinates: [ 0.000000000000000, 0.824090731490095, 0.350547692636030 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.824090731490095, 0.000000000000000, 0.350547692636030 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.824090731490095, 0.824090731490095, 0.850547692636030 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.322146940653259, 0.479255839976340, 0.090212699973376 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.157108899323080, 0.677853059346741, 0.090212699973376 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.520744160023661, 0.842891100676920, 0.090212699973376 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.479255839976340, 0.157108899323080, 0.590212699973376 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.677853059346741, 0.157108899323080, 0.409787300026624 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.677853059346741, 0.520744160023661, 0.590212699973376 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.842891100676920, 0.322146940653259, 0.590212699973376 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.157108899323080, 0.479255839976340, 0.909787300026624 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.520744160023661, 0.677853059346741, 0.909787300026624 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.479255839976340, 0.322146940653259, 0.409787300026624 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.842891100676920, 0.520744160023661, 0.409787300026624 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.322146940653259, 0.842891100676920, 0.909787300026624 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.677853059346741, 0.520744160023661, 0.909787300026624 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.842891100676920, 0.322146940653259, 0.909787300026624 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.479255839976340, 0.157108899323080, 0.909787300026624 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.520744160023661, 0.842891100676920, 0.409787300026624 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.322146940653259, 0.842891100676920, 0.590212699973376 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.322146940653259, 0.479255839976340, 0.409787300026624 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.677853059346741, 0.157108899323080, 0.090212699973376 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.157108899323080, 0.479255839976340, 0.590212699973376 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.520744160023661, 0.677853059346741, 0.590212699973376 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.479255839976340, 0.322146940653259, 0.090212699973376 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.842891100676920, 0.520744160023661, 0.090212699973376 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.157108899323080, 0.677853059346741, 0.409787300026624 ] mass: 15.999400 reduced_to: 42 - symbol: Si # 43 coordinates: [ 0.657784167823167, 0.000000000000000, 0.142347073142307 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 44 coordinates: [ 0.342215832176833, 0.342215832176833, 0.142347073142307 ] mass: 28.085500 reduced_to: 44 - symbol: Si # 45 coordinates: [ 0.000000000000000, 0.657784167823167, 0.142347073142307 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 46 coordinates: [ 0.000000000000000, 0.342215832176833, 0.642347073142307 ] mass: 28.085500 reduced_to: 46 - symbol: Si # 47 coordinates: [ 0.342215832176833, 0.342215832176833, 0.357652926857693 ] mass: 28.085500 reduced_to: 47 - symbol: Si # 48 coordinates: [ 0.342215832176833, 0.000000000000000, 0.642347073142307 ] mass: 28.085500 reduced_to: 48 - symbol: Si # 49 coordinates: [ 0.657784167823167, 0.657784167823167, 0.642347073142307 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 50 coordinates: [ 0.342215832176833, 0.000000000000000, 0.857652926857693 ] mass: 28.085500 reduced_to: 50 - symbol: Si # 51 coordinates: [ 0.000000000000000, 0.342215832176833, 0.857652926857693 ] mass: 28.085500 reduced_to: 51 - symbol: Si # 52 coordinates: [ 0.000000000000000, 0.657784167823167, 0.357652926857693 ] mass: 28.085500 reduced_to: 52 - symbol: Si # 53 coordinates: [ 0.657784167823167, 0.000000000000000, 0.357652926857693 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 54 coordinates: [ 0.657784167823167, 0.657784167823167, 0.857652926857693 ] mass: 28.085500 reduced_to: 54 - symbol: K # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 56 coordinates: [ 0.332898530624127, 0.332898530624127, 0.908218303162182 ] mass: 39.098300 reduced_to: 56 - symbol: K # 57 coordinates: [ 0.332898530624127, 0.000000000000000, 0.408218303162182 ] mass: 39.098300 reduced_to: 57 - symbol: K # 58 coordinates: [ 0.000000000000000, 0.332898530624127, 0.408218303162182 ] mass: 39.098300 reduced_to: 58 - symbol: K # 59 coordinates: [ 0.000000000000000, 0.667101469375873, 0.908218303162182 ] mass: 39.098300 reduced_to: 59 - symbol: K # 60 coordinates: [ 0.667101469375873, 0.000000000000000, 0.908218303162182 ] mass: 39.098300 reduced_to: 60 - symbol: K # 61 coordinates: [ 0.332898530624127, 0.332898530624127, 0.591781696837818 ] mass: 39.098300 reduced_to: 61 - symbol: K # 62 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 62 - symbol: K # 63 coordinates: [ 0.333333333333333, 0.666666666666667, 0.250000000000000 ] mass: 39.098300 reduced_to: 63 - symbol: K # 64 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750000000000000 ] mass: 39.098300 reduced_to: 64 - symbol: K # 65 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 66 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 39.098300 reduced_to: 66 - symbol: K # 67 coordinates: [ 0.667101469375873, 0.000000000000000, 0.591781696837818 ] mass: 39.098300 reduced_to: 67 - symbol: K # 68 coordinates: [ 0.667101469375873, 0.667101469375873, 0.091781696837818 ] mass: 39.098300 reduced_to: 68 - symbol: K # 69 coordinates: [ 0.000000000000000, 0.332898530624127, 0.091781696837818 ] mass: 39.098300 reduced_to: 69 - symbol: K # 70 coordinates: [ 0.000000000000000, 0.667101469375873, 0.591781696837818 ] mass: 39.098300 reduced_to: 70 - symbol: K # 71 coordinates: [ 0.667101469375873, 0.667101469375873, 0.408218303162182 ] mass: 39.098300 reduced_to: 71 - symbol: K # 72 coordinates: [ 0.332898530624127, 0.000000000000000, 0.091781696837818 ] mass: 39.098300 reduced_to: 72 - symbol: Tm # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 168.934210 reduced_to: 73 - symbol: Tm # 74 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 168.934210 reduced_to: 74 - symbol: Tm # 75 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 168.934210 reduced_to: 75 - symbol: Tm # 76 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 168.934210 reduced_to: 76 - symbol: Tm # 77 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 168.934210 reduced_to: 77 - symbol: Tm # 78 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 168.934210 reduced_to: 78nac: born_effective_charge: - # 1 (O) - [ -1.241929531424401, -0.055137539802442, -0.000000000000000 ] - [ -0.055137539802442, -1.305596878319189, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -2.981867830256410 ] - # 2 (O) - [ -1.337430551766583, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.210095857977007, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -2.981867830256410 ] - # 3 (O) - [ -1.241929531424401, 0.055137539802442, -0.000000000000000 ] - [ 0.055137539802442, -1.305596878319189, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -2.981867830256410 ] - # 4 (O) - [ -1.241929531424401, 0.055137539802442, -0.000000000000000 ] - [ 0.055137539802442, -1.305596878319189, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -2.981867830256410 ] - # 5 (O) - [ -1.337430551766583, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.210095857977007, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -2.981867830256410 ] - # 6 (O) - [ -1.241929531424401, -0.055137539802442, -0.000000000000000 ] - [ -0.055137539802442, -1.305596878319189, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -2.981867830256410 ] - # 7 (O) - [ -2.665757796035714, 0.000000000000000, -0.481830816409002 ] - [ -0.000000000000000, -1.296411887041209, 0.000000000000000 ] - [ -0.468852849062680, 0.000000000000000, -1.686284960256411 ] - # 8 (O) - [ -1.638748364289835, -0.592944171878766, 0.240915408204501 ] - [ -0.592944171878770, -2.323421318787087, 0.417277727336393 ] - [ 0.234426424531340, 0.406038477924991, -1.686284960256411 ] - # 9 (O) - [ -1.638748364289835, 0.592944171878766, 0.240915408204501 ] - [ 0.592944171878770, -2.323421318787088, -0.417277727336393 ] - [ 0.234426424531340, -0.406038477924991, -1.686284960256411 ] - # 10 (O) - [ -1.638748364289835, 0.592944171878766, -0.240915408204501 ] - [ 0.592944171878770, -2.323421318787088, 0.417277727336393 ] - [ -0.234426424531340, 0.406038477924991, -1.686284960256411 ] - # 11 (O) - [ -1.638748364289835, -0.592944171878766, -0.240915408204501 ] - [ -0.592944171878770, -2.323421318787087, -0.417277727336393 ] - [ -0.234426424531340, -0.406038477924991, -1.686284960256411 ] - # 12 (O) - [ -2.665757796035714, 0.000000000000000, 0.481830816409002 ] - [ -0.000000000000000, -1.296411887041209, 0.000000000000000 ] - [ 0.468852849062680, -0.000000000000000, -1.686284960256411 ] - # 13 (O) - [ -1.638748364289835, -0.592944171878766, -0.240915408204501 ] - [ -0.592944171878770, -2.323421318787087, -0.417277727336393 ] - [ -0.234426424531340, -0.406038477924991, -1.686284960256411 ] - # 14 (O) - [ -2.665757796035714, 0.000000000000000, -0.481830816409002 ] - [ -0.000000000000000, -1.296411887041209, 0.000000000000000 ] - [ -0.468852849062680, 0.000000000000000, -1.686284960256411 ] - # 15 (O) - [ -1.638748364289835, 0.592944171878766, 0.240915408204501 ] - [ 0.592944171878770, -2.323421318787088, -0.417277727336393 ] - [ 0.234426424531340, -0.406038477924991, -1.686284960256411 ] - # 16 (O) - [ -1.638748364289835, 0.592944171878766, -0.240915408204501 ] - [ 0.592944171878770, -2.323421318787088, 0.417277727336393 ] - [ -0.234426424531340, 0.406038477924991, -1.686284960256411 ] - # 17 (O) - [ -2.665757796035714, 0.000000000000000, 0.481830816409002 ] - [ -0.000000000000000, -1.296411887041209, 0.000000000000000 ] - [ 0.468852849062680, -0.000000000000000, -1.686284960256411 ] - # 18 (O) - [ -1.638748364289835, -0.592944171878766, 0.240915408204501 ] - [ -0.592944171878770, -2.323421318787087, 0.417277727336393 ] - [ 0.234426424531340, 0.406038477924991, -1.686284960256411 ] - # 19 (O) - [ -1.799315559163901, 0.597287031495047, -0.397224688527526 ] - [ 0.544377821495050, -2.299785653913021, 0.693444166990294 ] - [ -0.368308234139960, 0.703954550918192, -1.821088080256410 ] - # 20 (O) - [ -2.669023512874367, -0.042251700303953, 0.799152608983494 ] - [ -0.095160910303954, -1.430077700202556, -0.002715412219947 ] - [ 0.793796641274803, -0.033012988270904, -1.821088080256410 ] - # 21 (O) - [ -1.680312747577116, -0.475671516191094, -0.401927920455968 ] - [ -0.528580726191097, -2.418788465499807, -0.690728754770347 ] - [ -0.425488407134842, -0.670941562647288, -1.821088080256410 ] - # 22 (O) - [ -1.680312747577116, -0.475671516191094, 0.401927920455968 ] - [ -0.528580726191097, -2.418788465499807, 0.690728754770347 ] - [ 0.425488407134842, 0.670941562647288, -1.821088080256410 ] - # 23 (O) - [ -1.680312747577116, 0.475671516191094, 0.401927920455968 ] - [ 0.528580726191097, -2.418788465499807, -0.690728754770347 ] - [ 0.425488407134842, -0.670941562647288, -1.821088080256410 ] - # 24 (O) - [ -1.799315559163901, 0.597287031495047, 0.397224688527526 ] - [ 0.544377821495050, -2.299785653913021, -0.693444166990294 ] - [ 0.368308234139960, -0.703954550918192, -1.821088080256410 ] - # 25 (O) - [ -2.669023512874367, -0.042251700303953, -0.799152608983494 ] - [ -0.095160910303954, -1.430077700202556, 0.002715412219947 ] - [ -0.793796641274803, 0.033012988270904, -1.821088080256410 ] - # 26 (O) - [ -1.799315559163901, -0.597287031495047, -0.397224688527526 ] - [ -0.544377821495050, -2.299785653913021, -0.693444166990294 ] - [ -0.368308234139960, -0.703954550918192, -1.821088080256410 ] - # 27 (O) - [ -2.669023512874367, 0.042251700303953, 0.799152608983494 ] - [ 0.095160910303954, -1.430077700202556, 0.002715412219947 ] - [ 0.793796641274802, 0.033012988270904, -1.821088080256410 ] - # 28 (O) - [ -2.669023512874367, 0.042251700303953, -0.799152608983494 ] - [ 0.095160910303954, -1.430077700202556, -0.002715412219947 ] - [ -0.793796641274802, -0.033012988270904, -1.821088080256410 ] - # 29 (O) - [ -1.799315559163901, -0.597287031495047, 0.397224688527526 ] - [ -0.544377821495050, -2.299785653913021, 0.693444166990294 ] - [ 0.368308234139960, 0.703954550918192, -1.821088080256410 ] - # 30 (O) - [ -1.680312747577116, 0.475671516191094, -0.401927920455968 ] - [ 0.528580726191097, -2.418788465499807, 0.690728754770347 ] - [ -0.425488407134842, 0.670941562647288, -1.821088080256410 ] - # 31 (O) - [ -1.799315559163901, 0.597287031495047, -0.397224688527526 ] - [ 0.544377821495050, -2.299785653913021, 0.693444166990294 ] - [ -0.368308234139960, 0.703954550918192, -1.821088080256410 ] - # 32 (O) - [ -2.669023512874367, -0.042251700303953, 0.799152608983494 ] - [ -0.095160910303954, -1.430077700202556, -0.002715412219947 ] - [ 0.793796641274803, -0.033012988270904, -1.821088080256410 ] - # 33 (O) - [ -1.680312747577116, -0.475671516191094, -0.401927920455968 ] - [ -0.528580726191097, -2.418788465499807, -0.690728754770347 ] - [ -0.425488407134842, -0.670941562647288, -1.821088080256410 ] - # 34 (O) - [ -1.680312747577116, -0.475671516191094, 0.401927920455968 ] - [ -0.528580726191097, -2.418788465499807, 0.690728754770347 ] - [ 0.425488407134842, 0.670941562647288, -1.821088080256410 ] - # 35 (O) - [ -1.680312747577116, 0.475671516191094, 0.401927920455968 ] - [ 0.528580726191097, -2.418788465499807, -0.690728754770347 ] - [ 0.425488407134842, -0.670941562647288, -1.821088080256410 ] - # 36 (O) - [ -1.799315559163901, 0.597287031495047, 0.397224688527526 ] - [ 0.544377821495050, -2.299785653913021, -0.693444166990294 ] - [ 0.368308234139960, -0.703954550918192, -1.821088080256410 ] - # 37 (O) - [ -1.680312747577116, 0.475671516191094, -0.401927920455968 ] - [ 0.528580726191097, -2.418788465499807, 0.690728754770347 ] - [ -0.425488407134842, 0.670941562647288, -1.821088080256410 ] - # 38 (O) - [ -1.799315559163901, -0.597287031495047, 0.397224688527526 ] - [ -0.544377821495050, -2.299785653913021, 0.693444166990294 ] - [ 0.368308234139960, 0.703954550918192, -1.821088080256410 ] - # 39 (O) - [ -2.669023512874367, 0.042251700303953, -0.799152608983494 ] - [ 0.095160910303954, -1.430077700202556, -0.002715412219947 ] - [ -0.793796641274802, -0.033012988270904, -1.821088080256410 ] - # 40 (O) - [ -2.669023512874367, 0.042251700303953, 0.799152608983494 ] - [ 0.095160910303954, -1.430077700202556, 0.002715412219947 ] - [ 0.793796641274802, 0.033012988270904, -1.821088080256410 ] - # 41 (O) - [ -1.799315559163901, -0.597287031495047, -0.397224688527526 ] - [ -0.544377821495050, -2.299785653913021, -0.693444166990294 ] - [ -0.368308234139960, -0.703954550918192, -1.821088080256410 ] - # 42 (O) - [ -2.669023512874367, -0.042251700303953, -0.799152608983494 ] - [ -0.095160910303954, -1.430077700202556, 0.002715412219947 ] - [ -0.793796641274803, 0.033012988270904, -1.821088080256410 ] - # 43 (Si) - [ 2.975345656000068, 0.000000000000000, 0.348460227531642 ] - [ -0.000000000000000, 3.023644237589675, 0.000000000000000 ] - [ 0.270614938450622, -0.000000000000000, 3.140681489743590 ] - # 44 (Si) - [ 3.011569592192274, -0.020913899311679, -0.174230113765821 ] - [ -0.020913899311679, 2.987420301397469, -0.301775409250909 ] - [ -0.135307469225311, -0.234359411341800, 3.140681489743590 ] - # 45 (Si) - [ 3.011569592192274, 0.020913899311679, -0.174230113765821 ] - [ 0.020913899311679, 2.987420301397469, 0.301775409250909 ] - [ -0.135307469225311, 0.234359411341800, 3.140681489743590 ] - # 46 (Si) - [ 3.011569592192274, 0.020913899311679, 0.174230113765821 ] - [ 0.020913899311679, 2.987420301397469, -0.301775409250909 ] - [ 0.135307469225311, -0.234359411341800, 3.140681489743590 ] - # 47 (Si) - [ 3.011569592192274, -0.020913899311679, 0.174230113765821 ] - [ -0.020913899311679, 2.987420301397469, 0.301775409250909 ] - [ 0.135307469225311, 0.234359411341800, 3.140681489743590 ] - # 48 (Si) - [ 2.975345656000068, 0.000000000000000, -0.348460227531642 ] - [ -0.000000000000000, 3.023644237589675, 0.000000000000000 ] - [ -0.270614938450622, 0.000000000000000, 3.140681489743590 ] - # 49 (Si) - [ 3.011569592192274, -0.020913899311679, 0.174230113765821 ] - [ -0.020913899311679, 2.987420301397469, 0.301775409250909 ] - [ 0.135307469225311, 0.234359411341800, 3.140681489743590 ] - # 50 (Si) - [ 2.975345656000068, 0.000000000000000, 0.348460227531642 ] - [ -0.000000000000000, 3.023644237589675, 0.000000000000000 ] - [ 0.270614938450622, -0.000000000000000, 3.140681489743590 ] - # 51 (Si) - [ 3.011569592192274, 0.020913899311679, -0.174230113765821 ] - [ 0.020913899311679, 2.987420301397469, 0.301775409250909 ] - [ -0.135307469225311, 0.234359411341800, 3.140681489743590 ] - # 52 (Si) - [ 3.011569592192274, 0.020913899311679, 0.174230113765821 ] - [ 0.020913899311679, 2.987420301397469, -0.301775409250909 ] - [ 0.135307469225311, -0.234359411341800, 3.140681489743590 ] - # 53 (Si) - [ 2.975345656000068, 0.000000000000000, -0.348460227531642 ] - [ -0.000000000000000, 3.023644237589675, 0.000000000000000 ] - [ -0.270614938450622, 0.000000000000000, 3.140681489743590 ] - # 54 (Si) - [ 3.011569592192274, -0.020913899311679, -0.174230113765821 ] - [ -0.020913899311679, 2.987420301397469, -0.301775409250909 ] - [ -0.135307469225311, -0.234359411341800, 3.140681489743590 ] - # 55 (K) - [ 1.088299930128206, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.088299930128205, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.453333799743589 ] - # 56 (K) - [ 1.278938291534828, -0.043683250450410, 0.043293423666198 ] - [ -0.043683250450410, 1.228497218721583, 0.074986409423461 ] - [ 0.044320355128102, 0.076765106891369, 1.015460769743590 ] - # 57 (K) - [ 1.203276682314961, 0.000000000000000, 0.086586847332397 ] - [ -0.000000000000000, 1.304158827941449, 0.000000000000000 ] - [ 0.088640710256205, -0.000000000000000, 1.015460769743590 ] - # 58 (K) - [ 1.278938291534828, 0.043683250450410, -0.043293423666198 ] - [ 0.043683250450410, 1.228497218721583, 0.074986409423461 ] - [ -0.044320355128102, 0.076765106891369, 1.015460769743590 ] - # 59 (K) - [ 1.278938291534828, 0.043683250450410, 0.043293423666198 ] - [ 0.043683250450410, 1.228497218721583, -0.074986409423461 ] - [ 0.044320355128102, -0.076765106891369, 1.015460769743590 ] - # 60 (K) - [ 1.203276682314961, 0.000000000000000, -0.086586847332397 ] - [ -0.000000000000000, 1.304158827941449, 0.000000000000000 ] - [ -0.088640710256205, -0.000000000000000, 1.015460769743590 ] - # 61 (K) - [ 1.278938291534828, -0.043683250450410, -0.043293423666198 ] - [ -0.043683250450410, 1.228497218721583, -0.074986409423461 ] - [ -0.044320355128102, -0.076765106891369, 1.015460769743590 ] - # 62 (K) - [ 1.088299930128206, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.088299930128205, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.453333799743589 ] - # 63 (K) - [ 1.095665710128205, 0.012898510000000, -0.000000000000000 ] - [ -0.012898510000000, 1.095665710128205, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.341397549743590 ] - # 64 (K) - [ 1.095665710128205, 0.012898510000000, -0.000000000000000 ] - [ -0.012898510000000, 1.095665710128205, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.341397549743590 ] - # 65 (K) - [ 1.095665710128205, -0.012898510000000, -0.000000000000000 ] - [ 0.012898510000000, 1.095665710128205, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.341397549743590 ] - # 66 (K) - [ 1.095665710128205, -0.012898510000000, -0.000000000000000 ] - [ 0.012898510000000, 1.095665710128205, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.341397549743590 ] - # 67 (K) - [ 1.203276682314961, 0.000000000000000, 0.086586847332397 ] - [ -0.000000000000000, 1.304158827941449, 0.000000000000000 ] - [ 0.088640710256205, -0.000000000000000, 1.015460769743590 ] - # 68 (K) - [ 1.278938291534828, -0.043683250450410, 0.043293423666198 ] - [ -0.043683250450410, 1.228497218721583, 0.074986409423461 ] - [ 0.044320355128102, 0.076765106891369, 1.015460769743590 ] - # 69 (K) - [ 1.278938291534828, 0.043683250450410, 0.043293423666198 ] - [ 0.043683250450410, 1.228497218721583, -0.074986409423461 ] - [ 0.044320355128102, -0.076765106891369, 1.015460769743590 ] - # 70 (K) - [ 1.278938291534828, 0.043683250450410, -0.043293423666198 ] - [ 0.043683250450410, 1.228497218721583, 0.074986409423461 ] - [ -0.044320355128102, 0.076765106891369, 1.015460769743590 ] - # 71 (K) - [ 1.278938291534828, -0.043683250450410, -0.043293423666198 ] - [ -0.043683250450410, 1.228497218721583, -0.074986409423461 ] - [ -0.044320355128102, -0.076765106891369, 1.015460769743590 ] - # 72 (K) - [ 1.203276682314961, 0.000000000000000, -0.086586847332397 ] - [ -0.000000000000000, 1.304158827941449, 0.000000000000000 ] - [ -0.088640710256205, -0.000000000000000, 1.015460769743590 ] - # 73 (Tm) - [ 3.382757960128207, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 3.382757960128206, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 4.068887279743589 ] - # 74 (Tm) - [ 4.060370210128206, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 4.060370210128206, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.887250239743590 ] - # 75 (Tm) - [ 4.060370210128206, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 4.060370210128206, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.887250239743590 ] - # 76 (Tm) - [ 4.060370210128206, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 4.060370210128206, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.887250239743590 ] - # 77 (Tm) - [ 4.060370210128206, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 4.060370210128206, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.887250239743590 ] - # 78 (Tm) - [ 3.382757960128207, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 3.382757960128206, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 4.068887279743589 ] dielectric_constant: - [ 2.809633060000001, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.809633060000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.808846690000001 ] 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: - [ 0.0056576570995135, 0.0000000000000000, 0.0082456604431862 ] - [ -0.0056576570995135, 0.0000000000000000, -0.0082456604431862 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 39, 40, 41, 42 ] - atom: 2 pair_distance: 8.19799255 displacements: - [ 0.0056576570995135, 0.0000000000000000, 0.0082456604431862 ] - [ -0.0056576570995135, 0.0000000000000000, -0.0082456604431862 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 43, 44, 45, 46 ] - atom: 3 pair_distance: 8.19799255 displacements: - [ 0.0056576570995135, 0.0000000000000000, 0.0082456604431862 ] - [ -0.0056576570995135, 0.0000000000000000, -0.0082456604431862 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 47, 48, 49, 50 ] - atom: 4 pair_distance: 5.12171305 displacements: - [ 0.0056576570995135, 0.0000000000000000, 0.0082456604431862 ] - [ -0.0056576570995135, 0.0000000000000000, -0.0082456604431862 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 51, 52, 53, 54 ] - atom: 5 pair_distance: 5.12171305 displacements: - [ 0.0056576570995135, 0.0000000000000000, 0.0082456604431862 ] - [ -0.0056576570995135, 0.0000000000000000, -0.0082456604431862 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 55, 56, 57, 58 ] - atom: 6 pair_distance: 7.34461213 displacements: - [ 0.0056576570995135, 0.0000000000000000, 0.0082456604431862 ] - [ -0.0056576570995135, 0.0000000000000000, -0.0082456604431862 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 59, 60, 61, 62 ] - atom: 7 pair_distance: 5.31371760 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 63, 64, 65, 66, 67, 68 ] - atom: 8 pair_distance: 2.71893657 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 69, 70, 71, 72, 73, 74 ] - atom: 9 pair_distance: 5.31371760 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 75, 76, 77, 78, 79, 80 ] - atom: 10 pair_distance: 6.69310495 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 81, 82, 83, 84, 85, 86 ] - atom: 12 pair_distance: 6.69310495 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 87, 88, 89, 90, 91, 92 ] - atom: 13 pair_distance: 6.98838735 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 93, 94, 95, 96, 97, 98 ] - atom: 19 pair_distance: 2.64403056 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 99, 100, 101, 102, 103, 104 ] - atom: 20 pair_distance: 4.97186296 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 105, 106, 107, 108, 109, 110 ] - atom: 21 pair_distance: 4.43546008 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 111, 112, 113, 114, 115, 116 ] - atom: 22 pair_distance: 5.64747145 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 117, 118, 119, 120, 121, 122 ] - atom: 23 pair_distance: 4.97186296 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 123, 124, 125, 126, 127, 128 ] - atom: 24 pair_distance: 5.36116926 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 129, 130, 131, 132, 133, 134 ] - atom: 25 pair_distance: 6.77508565 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 135, 136, 137, 138, 139, 140 ] - atom: 26 pair_distance: 5.64747145 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 141, 142, 143, 144, 145, 146 ] - atom: 27 pair_distance: 5.36116926 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 147, 148, 149, 150, 151, 152 ] - atom: 28 pair_distance: 2.64403056 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 153, 154, 155, 156, 157, 158 ] - atom: 29 pair_distance: 4.43546008 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 159, 160, 161, 162, 163, 164 ] - atom: 30 pair_distance: 6.77508565 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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