# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/db9270ef-5e56-41ae-a473-bee12457715e/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 RbCuO / I4/mmm (139) / materials id 7470](https://mdr.nims.go.jp/datasets/59a74302-b76b-462c-a977-69e76b4159f1) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I4/mmm" number: 139 Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -4.706732680000000, 4.706732680000000, 2.904434535000000 ] # a - [ 4.706732680000000, -4.706732680000000, 2.904434535000000 ] # b - [ 4.706732680000000, 4.706732680000000, -2.904434535000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.273060062110042, 0.273060062110042 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.726939937889958, 0.000000000000000, 0.726939937889958 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.273060062110042, 0.000000000000000, 0.273060062110042 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.726939937889958, 0.726939937889958 ] mass: 15.999400 - symbol: Cu # 5 coordinates: [ 0.135687054654973, 0.864312945345027, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.864312945345027, 0.135687054654973, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 7 coordinates: [ 0.864312945345027, 0.864312945345027, 0.728625890690054 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.135687054654973, 0.135687054654973, 0.271374109309946 ] mass: 63.546000 - symbol: Rb # 9 coordinates: [ 0.197680784912705, 0.500000000000000, 0.697680784912705 ] mass: 85.467800 - symbol: Rb # 10 coordinates: [ 0.500000000000000, 0.197680784912705, 0.697680784912705 ] mass: 85.467800 - symbol: Rb # 11 coordinates: [ 0.802319215087295, 0.500000000000000, 0.302319215087295 ] mass: 85.467800 - symbol: Rb # 12 coordinates: [ 0.500000000000000, 0.802319215087295, 0.302319215087295 ] mass: 85.467800 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.106230804677864, 0.172150549091305 ] # a* - [ 0.106230804677864, 0.000000000000000, 0.172150549091305 ] # b* - [ 0.106230804677864, 0.106230804677864, 0.000000000000000 ] # c*unit_cell: lattice: - [ 9.413465360000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.413465360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.808869070000000 ] # c points: - symbol: O # 1 coordinates: [ 0.273060062110042, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.226939937889958, 0.500000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.500000000000000, 0.773060062110042, 0.500000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.726939937889958, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.773060062110042, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.726939937889958, 0.000000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.273060062110042, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 8 coordinates: [ 0.226939937889958, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: Cu # 9 coordinates: [ 0.364312945345027, 0.635687054654973, 0.500000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.135687054654973, 0.864312945345027, 0.000000000000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.364312945345027, 0.364312945345027, 0.500000000000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 12 coordinates: [ 0.135687054654973, 0.135687054654973, 0.000000000000000 ] mass: 63.546000 reduced_to: 12 - symbol: Cu # 13 coordinates: [ 0.864312945345027, 0.135687054654973, 0.000000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 14 coordinates: [ 0.635687054654973, 0.364312945345027, 0.500000000000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 15 coordinates: [ 0.864312945345027, 0.864312945345027, 0.000000000000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 16 coordinates: [ 0.635687054654973, 0.635687054654973, 0.500000000000000 ] mass: 63.546000 reduced_to: 12 - symbol: Rb # 17 coordinates: [ 0.500000000000000, 0.197680784912705, 0.000000000000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 18 coordinates: [ 0.697680784912705, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 18 - symbol: Rb # 19 coordinates: [ 0.500000000000000, 0.802319215087295, 0.000000000000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 20 coordinates: [ 0.302319215087295, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 20 - symbol: Rb # 21 coordinates: [ 0.000000000000000, 0.697680784912705, 0.500000000000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 22 coordinates: [ 0.197680784912705, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 18 - symbol: Rb # 23 coordinates: [ 0.000000000000000, 0.302319215087295, 0.500000000000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 24 coordinates: [ 0.802319215087295, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 20supercell: lattice: - [ 9.413465360000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.413465360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.617738140000000 ] # c points: - symbol: O # 1 coordinates: [ 0.273060062110042, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.273060062110042, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.500000000000000, 0.226939937889958, 0.250000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.500000000000000, 0.226939937889958, 0.750000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.773060062110042, 0.250000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.773060062110042, 0.750000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.726939937889958, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.726939937889958, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.773060062110042, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.773060062110042, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.726939937889958, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.726939937889958, 0.500000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.273060062110042, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.273060062110042, 0.500000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 15 coordinates: [ 0.226939937889958, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 16 coordinates: [ 0.226939937889958, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: Cu # 17 coordinates: [ 0.364312945345027, 0.635687054654973, 0.250000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.364312945345027, 0.635687054654973, 0.750000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 19 coordinates: [ 0.135687054654973, 0.864312945345027, 0.000000000000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 20 coordinates: [ 0.135687054654973, 0.864312945345027, 0.500000000000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 21 coordinates: [ 0.364312945345027, 0.364312945345027, 0.250000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 22 coordinates: [ 0.364312945345027, 0.364312945345027, 0.750000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 23 coordinates: [ 0.135687054654973, 0.135687054654973, 0.000000000000000 ] mass: 63.546000 reduced_to: 23 - symbol: Cu # 24 coordinates: [ 0.135687054654973, 0.135687054654973, 0.500000000000000 ] mass: 63.546000 reduced_to: 23 - symbol: Cu # 25 coordinates: [ 0.864312945345027, 0.135687054654973, 0.000000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 26 coordinates: [ 0.864312945345027, 0.135687054654973, 0.500000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 27 coordinates: [ 0.635687054654973, 0.364312945345027, 0.250000000000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 28 coordinates: [ 0.635687054654973, 0.364312945345027, 0.750000000000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 29 coordinates: [ 0.864312945345027, 0.864312945345027, 0.000000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 30 coordinates: [ 0.864312945345027, 0.864312945345027, 0.500000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 31 coordinates: [ 0.635687054654973, 0.635687054654973, 0.250000000000000 ] mass: 63.546000 reduced_to: 23 - symbol: Cu # 32 coordinates: [ 0.635687054654973, 0.635687054654973, 0.750000000000000 ] mass: 63.546000 reduced_to: 23 - symbol: Rb # 33 coordinates: [ 0.500000000000000, 0.197680784912705, 0.000000000000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 34 coordinates: [ 0.500000000000000, 0.197680784912705, 0.500000000000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 35 coordinates: [ 0.697680784912705, 0.000000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 35 - symbol: Rb # 36 coordinates: [ 0.697680784912705, 0.000000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 35 - symbol: Rb # 37 coordinates: [ 0.500000000000000, 0.802319215087295, 0.000000000000000 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 38 coordinates: [ 0.500000000000000, 0.802319215087295, 0.500000000000000 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 39 coordinates: [ 0.302319215087295, 0.000000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 39 - symbol: Rb # 40 coordinates: [ 0.302319215087295, 0.000000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 39 - symbol: Rb # 41 coordinates: [ 0.000000000000000, 0.697680784912705, 0.250000000000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 42 coordinates: [ 0.000000000000000, 0.697680784912705, 0.750000000000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 43 coordinates: [ 0.197680784912705, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 35 - symbol: Rb # 44 coordinates: [ 0.197680784912705, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 35 - symbol: Rb # 45 coordinates: [ 0.000000000000000, 0.302319215087295, 0.250000000000000 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 46 coordinates: [ 0.000000000000000, 0.302319215087295, 0.750000000000000 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 47 coordinates: [ 0.802319215087295, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 39 - symbol: Rb # 48 coordinates: [ 0.802319215087295, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 39nac: born_effective_charge: - # 1 (O) - [ -1.907369771666668, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.556018871666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.869824213333333 ] - # 2 (O) - [ -1.556018871666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.907369771666668, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.869824213333333 ] - # 3 (O) - [ -1.556018871666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.907369771666668, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.869824213333333 ] - # 4 (O) - [ -1.907369771666668, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.556018871666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.869824213333333 ] - # 5 (Cu) - [ 0.484879718333334, 0.979256610000000, 0.000000000000000 ] - [ 0.979256610000000, 0.484879718333334, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.507391093333333 ] - # 6 (Cu) - [ 0.484879718333334, 0.979256610000000, 0.000000000000000 ] - [ 0.979256610000000, 0.484879718333334, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.507391093333333 ] - # 7 (Cu) - [ 0.484879718333334, -0.979256610000000, 0.000000000000000 ] - [ -0.979256610000000, 0.484879718333334, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.507391093333333 ] - # 8 (Cu) - [ 0.484879718333334, -0.979256610000000, 0.000000000000000 ] - [ -0.979256610000000, 0.484879718333334, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.507391093333333 ] - # 9 (Rb) - [ 1.444435538333334, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.049193668333334, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.377215306666667 ] - # 10 (Rb) - [ 1.049193668333334, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.444435538333334, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.377215306666667 ] - # 11 (Rb) - [ 1.444435538333334, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.049193668333334, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.377215306666667 ] - # 12 (Rb) - [ 1.049193668333334, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.444435538333334, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.377215306666667 ] dielectric_constant: - [ 4.178462820000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.178462820000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.351335509999999 ] 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: - [ 0.0053276308246428, 0.0053276308246428, 0.0065751577618056 ] - [ -0.0053276308246428, -0.0053276308246428, -0.0065751577618056 ] displacement_ids: [ 17, 18 ] - atom: 2 pair_distance: 5.80886907 displacements: - [ 0.0053276308246428, 0.0053276308246428, 0.0065751577618056 ] - [ -0.0053276308246428, -0.0053276308246428, -0.0065751577618056 ] displacement_ids: [ 19, 20 ] - atom: 3 pair_distance: 4.19084962 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: [ 21, 22, 23, 24, 25, 26 ] - atom: 7 pair_distance: 4.27258249 displacements: - [ 0.0053276308246428, 0.0053276308246428, 0.0065751577618056 ] - [ -0.0053276308246428, -0.0053276308246428, -0.0065751577618056 ] displacement_ids: [ 27, 28 ] - atom: 8 pair_distance: 7.21095840 displacements: - [ 0.0053276308246428, 0.0053276308246428, 0.0065751577618056 ] - [ -0.0053276308246428, -0.0053276308246428, -0.0065751577618056 ] displacement_ids: [ 29, 30 ] - atom: 9 pair_distance: 7.26239664 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 31, 32, 33, 34 ] - atom: 11 pair_distance: 3.63515314 displacements: - [ 0.0062954681649834, 0.0000000000000000, 0.0077696255111607 ] - [ -0.0062954681649834, 0.0000000000000000, -0.0077696255111607 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 35, 36, 37, 38 ] - atom: 12 pair_distance: 6.85253955 displacements: - [ 0.0062954681649834, 0.0000000000000000, 0.0077696255111607 ] - [ -0.0062954681649834, 0.0000000000000000, -0.0077696255111607 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 39, 40, 41, 42 ] - atom: 15 pair_distance: 5.54775260 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 43, 44, 45, 46 ] - atom: 17 pair_distance: 4.57544968 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: [ 47, 48, 49, 50, 51, 52 ] - atom: 19 pair_distance: 1.81761121 displacements: - [ 0.0062954681649834, 0.0000000000000000, 0.0077696255111607 ] - [ -0.0062954681649834, 0.0000000000000000, -0.0077696255111607 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 53, 54, 55, 56 ] - atom: 20 pair_distance: 6.08659760 displacements: - [ 0.0062954681649834, 0.0000000000000000, 0.0077696255111607 ] - [ -0.0062954681649834, 0.0000000000000000, -0.0077696255111607 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 57, 58, 59, 60 ] - atom: 25 pair_distance: 4.05419039 displacements: - [ 0.0062954681649834, 0.0000000000000000, 0.0077696255111607 ] - [ -0.0062954681649834, 0.0000000000000000, -0.0077696255111607 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 61, 62, 63, 64 ] - atom: 26 pair_distance: 7.08374333 displacements: - [ 0.0062954681649834, 0.0000000000000000, 0.0077696255111607 ] - [ -0.0062954681649834, 0.0000000000000000, -0.0077696255111607 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 65, 66, 67, 68 ] - atom: 27 pair_distance: 5.64352320 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 69, 70, 71, 72, 73, 74 ] - atom: 33 pair_distance: 2.83311573 displacements: - [ 0.0062954681649834, 0.0000000000000000, 0.0077696255111607 ] - [ -0.0062954681649834, 0.0000000000000000, -0.0077696255111607 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 75, 76, 77, 78 ] - atom: 34 pair_distance: 6.46293313 displacements: - [ 0.0062954681649834, 0.0000000000000000, 0.0077696255111607 ] - [ -0.0062954681649834, 0.0000000000000000, -0.0077696255111607 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 79, 80, 81, 82 ] - atom: 35 pair_distance: 4.94094807 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 83, 84, 85, 86 ] - atom: 39 pair_distance: 2.91746494 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 87, 88, 89, 90 ] - 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