# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/019061ba-7d44-43f2-bae2-b58060838804/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 Ba3Y2F12 / P4/mbm (127) / materials id 752420](https://mdr.nims.go.jp/datasets/49565b28-c495-4844-8b67-d1be0273434d) ## 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, 2 ]primitive_cell: lattice: - 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symbol: Y # 9 coordinates: [ 0.633780572750929, 0.133780572750929, 0.000000000000000 ] mass: 88.905850 - symbol: Y # 10 coordinates: [ 0.866219427249071, 0.633780572750929, 0.000000000000000 ] mass: 88.905850 - symbol: F # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.233320655136770 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.766679344863230 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.060303849921074, 0.219259542506812, 0.262468284576291 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.060303849921074, 0.219259542506812, 0.737531715423709 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.199132256964487, 0.699132256964487, 0.000000000000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.219259542506812, 0.939696150078926, 0.262468284576291 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.219259542506812, 0.939696150078926, 0.737531715423709 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.280740457493188, 0.439696150078926, 0.262468284576291 ] mass: 18.998403 - 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[ 0.000000000000000, 0.000000000000000, 5.721402770000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.178683594230954, 0.678683594230954, 0.500000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.321316405769046, 0.178683594230954, 0.500000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.678683594230954, 0.821316405769046, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.821316405769046, 0.321316405769046, 0.500000000000000 ] mass: 137.327000 reduced_to: 6 - symbol: Y # 7 coordinates: [ 0.133780572750929, 0.366219427249071, 0.000000000000000 ] mass: 88.905850 reduced_to: 7 - symbol: Y # 8 coordinates: [ 0.366219427249071, 0.866219427249071, 0.000000000000000 ] mass: 88.905850 reduced_to: 8 - 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[ 0.000000000000000, 9.600359660000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.442805540000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.178683594230954, 0.678683594230954, 0.250000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.178683594230954, 0.678683594230954, 0.750000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 5 coordinates: [ 0.321316405769046, 0.178683594230954, 0.250000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.321316405769046, 0.178683594230954, 0.750000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 9 coordinates: [ 0.678683594230954, 0.821316405769046, 0.250000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.678683594230954, 0.821316405769046, 0.750000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.821316405769046, 0.321316405769046, 0.250000000000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 12 coordinates: [ 0.821316405769046, 0.321316405769046, 0.750000000000000 ] mass: 137.327000 reduced_to: 11 - symbol: Y # 13 coordinates: [ 0.133780572750929, 0.366219427249071, 0.000000000000000 ] mass: 88.905850 reduced_to: 13 - symbol: Y # 14 coordinates: [ 0.133780572750929, 0.366219427249071, 0.500000000000000 ] mass: 88.905850 reduced_to: 13 - symbol: Y # 15 coordinates: [ 0.366219427249071, 0.866219427249071, 0.000000000000000 ] mass: 88.905850 reduced_to: 15 - symbol: Y # 16 coordinates: [ 0.366219427249071, 0.866219427249071, 0.500000000000000 ] mass: 88.905850 reduced_to: 15 - symbol: Y # 17 coordinates: [ 0.633780572750929, 0.133780572750929, 0.000000000000000 ] mass: 88.905850 reduced_to: 17 - symbol: Y # 18 coordinates: [ 0.633780572750929, 0.133780572750929, 0.500000000000000 ] mass: 88.905850 reduced_to: 17 - symbol: Y # 19 coordinates: [ 0.866219427249071, 0.633780572750929, 0.000000000000000 ] mass: 88.905850 reduced_to: 19 - symbol: Y # 20 coordinates: [ 0.866219427249071, 0.633780572750929, 0.500000000000000 ] mass: 88.905850 reduced_to: 19 - symbol: F # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.116660327568385 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.616660327568385 ] mass: 18.998403 reduced_to: 21 - symbol: F # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.383339672431615 ] mass: 18.998403 reduced_to: 23 - symbol: F # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.883339672431615 ] mass: 18.998403 reduced_to: 23 - symbol: F # 25 coordinates: [ 0.060303849921074, 0.219259542506812, 0.131234142288146 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.060303849921074, 0.219259542506812, 0.631234142288146 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.060303849921074, 0.219259542506812, 0.368765857711854 ] mass: 18.998403 reduced_to: 27 - symbol: F # 28 coordinates: [ 0.060303849921074, 0.219259542506812, 0.868765857711854 ] mass: 18.998403 reduced_to: 27 - symbol: F # 29 coordinates: [ 0.199132256964487, 0.699132256964487, 0.000000000000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.199132256964487, 0.699132256964487, 0.500000000000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 31 coordinates: [ 0.219259542506812, 0.939696150078926, 0.131234142288146 ] mass: 18.998403 reduced_to: 31 - symbol: F # 32 coordinates: [ 0.219259542506812, 0.939696150078926, 0.631234142288146 ] mass: 18.998403 reduced_to: 31 - symbol: F # 33 coordinates: [ 0.219259542506812, 0.939696150078926, 0.368765857711854 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.219259542506812, 0.939696150078926, 0.868765857711854 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.280740457493188, 0.439696150078926, 0.131234142288146 ] mass: 18.998403 reduced_to: 35 - 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symbol: F # 45 coordinates: [ 0.500000000000000, 0.000000000000000, 0.116660327568385 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.616660327568385 ] mass: 18.998403 reduced_to: 45 - symbol: F # 47 coordinates: [ 0.500000000000000, 0.000000000000000, 0.383339672431615 ] mass: 18.998403 reduced_to: 47 - symbol: F # 48 coordinates: [ 0.500000000000000, 0.000000000000000, 0.883339672431615 ] mass: 18.998403 reduced_to: 47 - symbol: F # 49 coordinates: [ 0.560303849921074, 0.280740457493188, 0.131234142288146 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.560303849921074, 0.280740457493188, 0.631234142288146 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.560303849921074, 0.280740457493188, 0.368765857711854 ] mass: 18.998403 reduced_to: 51 - symbol: F # 52 coordinates: [ 0.560303849921074, 0.280740457493188, 0.868765857711854 ] mass: 18.998403 reduced_to: 51 - symbol: F # 53 coordinates: [ 0.699132256964487, 0.800867743035513, 0.000000000000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.699132256964487, 0.800867743035513, 0.500000000000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 55 coordinates: [ 0.719259542506812, 0.560303849921074, 0.131234142288146 ] mass: 18.998403 reduced_to: 55 - symbol: F # 56 coordinates: [ 0.719259542506812, 0.560303849921074, 0.631234142288146 ] mass: 18.998403 reduced_to: 55 - symbol: F # 57 coordinates: [ 0.719259542506812, 0.560303849921074, 0.368765857711854 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.719259542506812, 0.560303849921074, 0.868765857711854 ] mass: 18.998403 reduced_to: 57 - symbol: F # 59 coordinates: [ 0.780740457493188, 0.060303849921074, 0.131234142288146 ] mass: 18.998403 reduced_to: 59 - symbol: F # 60 coordinates: [ 0.780740457493188, 0.060303849921074, 0.631234142288146 ] mass: 18.998403 reduced_to: 59 - symbol: F # 61 coordinates: [ 0.780740457493188, 0.060303849921074, 0.368765857711854 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.780740457493188, 0.060303849921074, 0.868765857711854 ] mass: 18.998403 reduced_to: 61 - symbol: F # 63 coordinates: [ 0.800867743035513, 0.300867743035513, 0.000000000000000 ] mass: 18.998403 reduced_to: 63 - symbol: F # 64 coordinates: [ 0.800867743035513, 0.300867743035513, 0.500000000000000 ] mass: 18.998403 reduced_to: 63 - symbol: F # 65 coordinates: [ 0.939696150078926, 0.780740457493188, 0.131234142288146 ] mass: 18.998403 reduced_to: 65 - symbol: F # 66 coordinates: [ 0.939696150078926, 0.780740457493188, 0.631234142288146 ] mass: 18.998403 reduced_to: 65 - symbol: F # 67 coordinates: [ 0.939696150078926, 0.780740457493188, 0.368765857711854 ] mass: 18.998403 reduced_to: 67 - symbol: F # 68 coordinates: [ 0.939696150078926, 0.780740457493188, 0.868765857711854 ] mass: 18.998403 reduced_to: 67nac: born_effective_charge: - # 1 (Ba) - [ 2.856909299999999, 0.025504930000000, 0.000000000000000 ] - [ -0.025504930000000, 2.856909299999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.208786829411765 ] - # 2 (Ba) - [ 2.548091170000000, 0.044684710000000, 0.000000000000000 ] - [ 0.044684710000000, 2.548091170000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.990834979411765 ] - # 3 (Ba) - [ 2.548091170000000, -0.044684710000000, 0.000000000000000 ] - [ -0.044684710000000, 2.548091170000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.990834979411765 ] - # 4 (Ba) - [ 2.856909299999999, -0.025504930000000, 0.000000000000000 ] - [ 0.025504930000000, 2.856909299999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.208786829411765 ] - # 5 (Ba) - [ 2.548091170000000, -0.044684710000000, 0.000000000000000 ] - [ -0.044684710000000, 2.548091170000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.990834979411765 ] - # 6 (Ba) - [ 2.548091170000000, 0.044684710000000, 0.000000000000000 ] - [ 0.044684710000000, 2.548091170000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.990834979411765 ] - # 7 (Y) - [ 3.569788670000001, -0.052845770000000, 0.000000000000000 ] - [ -0.052845770000000, 3.569788670000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.426522539411765 ] - # 8 (Y) - [ 3.569788670000001, 0.052845770000000, 0.000000000000000 ] - [ 0.052845770000000, 3.569788670000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.426522539411765 ] - # 9 (Y) - [ 3.569788670000001, 0.052845770000000, 0.000000000000000 ] - [ 0.052845770000000, 3.569788670000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.426522539411765 ] - # 10 (Y) - [ 3.569788670000001, -0.052845770000000, 0.000000000000000 ] - [ -0.052845770000000, 3.569788670000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.426522539411765 ] - # 11 (F) - [ -1.285258360000000, 0.235688990000000, 0.000000000000000 ] - [ 0.235688990000000, -1.285258360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.167612520588236 ] - # 12 (F) - [ -1.285258360000000, 0.235688990000000, 0.000000000000000 ] - [ 0.235688990000000, -1.285258360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.167612520588236 ] - # 13 (F) - [ -1.207176090000000, -0.124157710000000, 0.109087040000000 ] - [ -0.112165190000000, -1.287712130000000, 0.078769760000000 ] - [ 0.106866740000000, 0.107390840000000, -1.278368500588235 ] - # 14 (F) - [ -1.207176090000000, -0.124157710000000, -0.109087040000000 ] - [ -0.112165190000000, -1.287712130000000, -0.078769760000000 ] - [ -0.106866740000000, -0.107390840000000, -1.278368500588235 ] - # 15 (F) - [ -1.271299690000000, -0.312486040000000, 0.000000000000000 ] - [ -0.312486040000000, -1.271299690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.240664410588236 ] - # 16 (F) - [ -1.287712130000000, 0.112165190000000, 0.078769760000000 ] - [ 0.124157710000000, -1.207176090000000, -0.109087040000000 ] - [ 0.107390840000000, -0.106866740000000, -1.278368500588235 ] - # 17 (F) - [ -1.287712130000000, 0.112165190000000, -0.078769760000000 ] - [ 0.124157710000000, -1.207176090000000, 0.109087040000000 ] - [ -0.107390840000000, 0.106866740000000, -1.278368500588235 ] - # 18 (F) - [ -1.287712130000000, -0.112165190000000, -0.078769760000000 ] - [ -0.124157710000000, -1.207176090000000, -0.109087040000000 ] - [ -0.107390840000000, -0.106866740000000, -1.278368500588235 ] - # 19 (F) - [ -1.287712130000000, -0.112165190000000, 0.078769760000000 ] - [ -0.124157710000000, -1.207176090000000, 0.109087040000000 ] - [ 0.107390840000000, 0.106866740000000, -1.278368500588235 ] - # 20 (F) - [ -1.271299690000000, 0.312486040000000, 0.000000000000000 ] - [ 0.312486040000000, -1.271299690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.240664410588236 ] - # 21 (F) - [ -1.207176090000000, 0.124157710000000, -0.109087040000000 ] - [ 0.112165190000000, -1.287712130000000, 0.078769760000000 ] - [ -0.106866740000000, 0.107390840000000, -1.278368500588235 ] - # 22 (F) - [ -1.207176090000000, 0.124157710000000, 0.109087040000000 ] - [ 0.112165190000000, -1.287712130000000, -0.078769760000000 ] - [ 0.106866740000000, -0.107390840000000, -1.278368500588235 ] - # 23 (F) - [ -1.285258360000000, -0.235688990000000, 0.000000000000000 ] - [ -0.235688990000000, -1.285258360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.167612520588236 ] - # 24 (F) - [ -1.285258360000000, -0.235688990000000, 0.000000000000000 ] - [ -0.235688990000000, -1.285258360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.167612520588236 ] - # 25 (F) - [ -1.207176090000000, 0.124157710000000, 0.109087040000000 ] - [ 0.112165190000000, -1.287712130000000, -0.078769760000000 ] - [ 0.106866740000000, -0.107390840000000, -1.278368500588235 ] - # 26 (F) - [ -1.207176090000000, 0.124157710000000, -0.109087040000000 ] - [ 0.112165190000000, -1.287712130000000, 0.078769760000000 ] - [ -0.106866740000000, 0.107390840000000, -1.278368500588235 ] - # 27 (F) - [ -1.271299690000000, 0.312486040000000, 0.000000000000000 ] - [ 0.312486040000000, -1.271299690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.240664410588236 ] - # 28 (F) - [ -1.287712130000000, -0.112165190000000, 0.078769760000000 ] - [ -0.124157710000000, -1.207176090000000, 0.109087040000000 ] - [ 0.107390840000000, 0.106866740000000, -1.278368500588235 ] - # 29 (F) - [ -1.287712130000000, -0.112165190000000, -0.078769760000000 ] - [ -0.124157710000000, -1.207176090000000, -0.109087040000000 ] - [ -0.107390840000000, -0.106866740000000, -1.278368500588235 ] - # 30 (F) - [ -1.287712130000000, 0.112165190000000, -0.078769760000000 ] - [ 0.124157710000000, -1.207176090000000, 0.109087040000000 ] - [ -0.107390840000000, 0.106866740000000, -1.278368500588235 ] - # 31 (F) - [ -1.287712130000000, 0.112165190000000, 0.078769760000000 ] - [ 0.124157710000000, -1.207176090000000, -0.109087040000000 ] - [ 0.107390840000000, -0.106866740000000, -1.278368500588235 ] - # 32 (F) - [ -1.271299690000000, -0.312486040000000, 0.000000000000000 ] - [ -0.312486040000000, -1.271299690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.240664410588236 ] - # 33 (F) - [ -1.207176090000000, -0.124157710000000, -0.109087040000000 ] - [ -0.112165190000000, -1.287712130000000, -0.078769760000000 ] - [ -0.106866740000000, -0.107390840000000, -1.278368500588235 ] - # 34 (F) - [ -1.207176090000000, -0.124157710000000, 0.109087040000000 ] - [ -0.112165190000000, -1.287712130000000, 0.078769760000000 ] - [ 0.106866740000000, 0.107390840000000, -1.278368500588235 ] dielectric_constant: - [ 2.540305670000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.540305670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.544997639999999 ] 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: - [ 0.0064273676058905, 0.0000000000000000, 0.0076608710770218 ] - [ -0.0064273676058905, 0.0000000000000000, -0.0076608710770218 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - 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[ -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: [ 41, 42, 43, 44, 45, 46 ] - atom: 7 pair_distance: 6.78847942 displacements: - [ 0.0064273676058905, 0.0000000000000000, 0.0076608710770218 ] - [ -0.0064273676058905, 0.0000000000000000, -0.0076608710770218 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 47, 48, 49, 50 ] - atom: 8 pair_distance: 8.87794472 displacements: - [ 0.0064273676058905, 0.0000000000000000, 0.0076608710770218 ] - [ -0.0064273676058905, 0.0000000000000000, -0.0076608710770218 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 51, 52, 53, 54 ] - atom: 9 pair_distance: 4.54334710 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: [ 55, 56, 57, 58, 59, 60 ] - atom: 11 pair_distance: 4.54334710 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: [ 61, 62, 63, 64, 65, 66 ] - atom: 13 pair_distance: 3.74308052 displacements: - [ 0.0064273676058905, 0.0000000000000000, 0.0076608710770218 ] - [ -0.0064273676058905, 0.0000000000000000, -0.0076608710770218 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 67, 68, 69, 70 ] - atom: 14 pair_distance: 6.83703894 displacements: - [ 0.0064273676058905, 0.0000000000000000, 0.0076608710770218 ] - [ -0.0064273676058905, 0.0000000000000000, -0.0076608710770218 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 71, 72, 73, 74 ] - atom: 15 pair_distance: 3.74308052 displacements: - [ 0.0064273676058905, 0.0000000000000000, 0.0076608710770218 ] - [ -0.0064273676058905, 0.0000000000000000, -0.0076608710770218 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 75, 76, 77, 78 ] - atom: 16 pair_distance: 6.83703894 displacements: - [ 0.0064273676058905, 0.0000000000000000, 0.0076608710770218 ] - [ -0.0064273676058905, 0.0000000000000000, -0.0076608710770218 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 79, 80, 81, 82 ] - atom: 17 pair_distance: 3.74308052 displacements: - [ 0.0064273676058905, 0.0000000000000000, 0.0076608710770218 ] - [ -0.0064273676058905, 0.0000000000000000, -0.0076608710770218 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 83, 84, 85, 86 ] - atom: 18 pair_distance: 6.83703894 displacements: - [ 0.0064273676058905, 0.0000000000000000, 0.0076608710770218 ] - [ -0.0064273676058905, 0.0000000000000000, -0.0076608710770218 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 87, 88, 89, 90 ] - atom: 19 pair_distance: 3.74308052 displacements: - [ 0.0064273676058905, 0.0000000000000000, 0.0076608710770218 ] - [ -0.0064273676058905, 0.0000000000000000, -0.0076608710770218 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 91, 92, 93, 94 ] - atom: 20 pair_distance: 6.83703894 displacements: - [ 0.0064273676058905, 0.0000000000000000, 0.0076608710770218 ] - [ -0.0064273676058905, 0.0000000000000000, -0.0076608710770218 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 95, 96, 97, 98 ] - atom: 21 pair_distance: 4.98234299 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: 22 pair_distance: 6.50253372 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: [ 105, 106, 107, 108, 109, 110 ] - atom: 25 pair_distance: 2.64974221 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: [ 111, 112, 113, 114, 115, 116 ] - atom: 26 pair_distance: 4.75100766 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: [ 117, 118, 119, 120, 121, 122 ] - atom: 29 pair_distance: 3.46378867 displacements: - [ 0.0064273676058905, 0.0000000000000000, 0.0076608710770218 ] - [ -0.0064273676058905, 0.0000000000000000, -0.0076608710770218 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 123, 124, 125, 126 ] - atom: 30 pair_distance: 6.68821962 displacements: - [ 0.0064273676058905, 0.0000000000000000, 0.0076608710770218 ] - [ -0.0064273676058905, 0.0000000000000000, -0.0076608710770218 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 127, 128, 129, 130 ] - atom: 31 pair_distance: 2.64974221 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: [ 131, 132, 133, 134, 135, 136 ] - atom: 32 pair_distance: 4.75100766 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: [ 137, 138, 139, 140, 141, 142 ] - atom: 35 pair_distance: 5.22858430 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: [ 143, 144, 145, 146, 147, 148 ] - atom: 36 pair_distance: 6.54897196 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: 39 pair_distance: 3.46378867 displacements: - [ 0.0064273676058905, 0.0000000000000000, 0.0076608710770218 ] - [ -0.0064273676058905, 0.0000000000000000, -0.0076608710770218 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 155, 156, 157, 158 ] - atom: 40 pair_distance: 6.68821962 displacements: - [ 0.0064273676058905, 0.0000000000000000, 0.0076608710770218 ] - [ -0.0064273676058905, 0.0000000000000000, -0.0076608710770218 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 159, 160, 161, 162 ] - atom: 41 pair_distance: 5.22858430 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: 42 pair_distance: 6.54897196 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: [ 169, 170, 171, 172, 173, 174 ] - atom: 45 pair_distance: 4.98234299 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: [ 175, 176, 177, 178, 179, 180 ] - atom: 46 pair_distance: 6.50253372 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: [ 181, 182, 183, 184, 185, 186 ] - atom: 49 pair_distance: 5.22858430 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: [ 187, 188, 189, 190, 191, 192 ] - atom: 50 pair_distance: 6.54897196 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: 53 pair_distance: 3.46378867 displacements: - [ 0.0064273676058905, 0.0000000000000000, 0.0076608710770218 ] - [ -0.0064273676058905, 0.0000000000000000, -0.0076608710770218 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 199, 200, 201, 202 ] - atom: 54 pair_distance: 6.68821962 displacements: - [ 0.0064273676058905, 0.0000000000000000, 0.0076608710770218 ] - [ -0.0064273676058905, 0.0000000000000000, -0.0076608710770218 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 203, 204, 205, 206 ] - atom: 55 pair_distance: 5.22858430 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: [ 207, 208, 209, 210, 211, 212 ] - atom: 56 pair_distance: 6.54897196 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: 59 pair_distance: 2.64974221 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: 60 pair_distance: 4.75100766 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - 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