# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/47f4494d-5666-4724-a93f-e383c8225627/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 CsAgO / I4/mmm (139) / materials id 8666](https://mdr.nims.go.jp/datasets/b123066e-5566-4101-9a30-f53de3aa24f0) ## 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: - [ -5.060316545000001, 5.060316545000001, 3.069472120000000 ] # a - [ 5.060316545000001, -5.060316545000001, 3.069472120000000 ] # b - [ 5.060316545000001, 5.060316545000001, -3.069472120000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.284698436304480, 0.284698436304480 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.284698436304481, 0.000000000000000, 0.284698436304481 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.715301563695519, 0.000000000000000, 0.715301563695519 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.715301563695519, 0.715301563695519 ] mass: 15.999400 - symbol: Ag # 5 coordinates: [ 0.142247495618169, 0.857752504381831, 0.000000000000000 ] mass: 107.868200 - symbol: Ag # 6 coordinates: [ 0.857752504381831, 0.142247495618169, 0.000000000000000 ] mass: 107.868200 - symbol: Ag # 7 coordinates: [ 0.142247495618169, 0.142247495618169, 0.284494991236338 ] mass: 107.868200 - symbol: Ag # 8 coordinates: [ 0.857752504381831, 0.857752504381831, 0.715505008763662 ] mass: 107.868200 - symbol: Cs # 9 coordinates: [ 0.500000000000000, 0.194852044238071, 0.694852044238071 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.194852044238071, 0.500000000000000, 0.694852044238071 ] mass: 132.905452 - symbol: Cs # 11 coordinates: [ 0.500000000000000, 0.805147955761929, 0.305147955761929 ] mass: 132.905452 - symbol: Cs # 12 coordinates: [ 0.805147955761929, 0.500000000000000, 0.305147955761929 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.098808047985464, 0.162894458868713 ] # a* - [ 0.098808047985464, 0.000000000000000, 0.162894458868713 ] # b* - [ 0.098808047985464, 0.098808047985464, 0.000000000000000 ] # c*unit_cell: lattice: - [ 10.120633090000002, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.120633090000002, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.138944240000000 ] # c points: - symbol: O # 1 coordinates: [ 0.284698436304480, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.784698436304481, 0.500000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.500000000000000, 0.215301563695519, 0.500000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.715301563695519, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.784698436304481, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.284698436304480, 0.000000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.715301563695519, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 8 coordinates: [ 0.215301563695519, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: Ag # 9 coordinates: [ 0.357752504381831, 0.642247495618169, 0.500000000000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 10 coordinates: [ 0.142247495618169, 0.857752504381831, 0.000000000000000 ] mass: 107.868200 reduced_to: 10 - symbol: Ag # 11 coordinates: [ 0.142247495618169, 0.142247495618169, 0.000000000000000 ] mass: 107.868200 reduced_to: 11 - symbol: Ag # 12 coordinates: [ 0.357752504381831, 0.357752504381831, 0.500000000000000 ] mass: 107.868200 reduced_to: 12 - symbol: Ag # 13 coordinates: [ 0.857752504381831, 0.142247495618169, 0.000000000000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 14 coordinates: [ 0.642247495618169, 0.357752504381831, 0.500000000000000 ] mass: 107.868200 reduced_to: 10 - symbol: Ag # 15 coordinates: [ 0.642247495618169, 0.642247495618169, 0.500000000000000 ] mass: 107.868200 reduced_to: 11 - symbol: Ag # 16 coordinates: [ 0.857752504381831, 0.857752504381831, 0.000000000000000 ] mass: 107.868200 reduced_to: 12 - symbol: Cs # 17 coordinates: [ 0.694852044238071, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.500000000000000, 0.194852044238071, 0.000000000000000 ] mass: 132.905452 reduced_to: 18 - symbol: Cs # 19 coordinates: [ 0.305147955761929, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 20 coordinates: [ 0.500000000000000, 0.805147955761929, 0.000000000000000 ] mass: 132.905452 reduced_to: 20 - symbol: Cs # 21 coordinates: [ 0.194852044238071, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 22 coordinates: [ 0.000000000000000, 0.694852044238071, 0.500000000000000 ] mass: 132.905452 reduced_to: 18 - symbol: Cs # 23 coordinates: [ 0.805147955761929, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 24 coordinates: [ 0.000000000000000, 0.305147955761929, 0.500000000000000 ] mass: 132.905452 reduced_to: 20supercell: lattice: - [ 10.120633090000002, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.120633090000002, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.277888480000000 ] # c points: - symbol: O # 1 coordinates: [ 0.284698436304480, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.284698436304480, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.500000000000000, 0.784698436304481, 0.250000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.500000000000000, 0.784698436304481, 0.750000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.215301563695519, 0.250000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.215301563695519, 0.750000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.715301563695519, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.715301563695519, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.784698436304481, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.784698436304481, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.284698436304480, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.284698436304480, 0.500000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.715301563695519, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.715301563695519, 0.500000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 15 coordinates: [ 0.215301563695519, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 16 coordinates: [ 0.215301563695519, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: Ag # 17 coordinates: [ 0.357752504381831, 0.642247495618169, 0.250000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 18 coordinates: [ 0.357752504381831, 0.642247495618169, 0.750000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 19 coordinates: [ 0.142247495618169, 0.857752504381831, 0.000000000000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 20 coordinates: [ 0.142247495618169, 0.857752504381831, 0.500000000000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 21 coordinates: [ 0.142247495618169, 0.142247495618169, 0.000000000000000 ] mass: 107.868200 reduced_to: 21 - symbol: Ag # 22 coordinates: [ 0.142247495618169, 0.142247495618169, 0.500000000000000 ] mass: 107.868200 reduced_to: 21 - symbol: Ag # 23 coordinates: [ 0.357752504381831, 0.357752504381831, 0.250000000000000 ] mass: 107.868200 reduced_to: 23 - symbol: Ag # 24 coordinates: [ 0.357752504381831, 0.357752504381831, 0.750000000000000 ] mass: 107.868200 reduced_to: 23 - symbol: Ag # 25 coordinates: [ 0.857752504381831, 0.142247495618169, 0.000000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 26 coordinates: [ 0.857752504381831, 0.142247495618169, 0.500000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 27 coordinates: [ 0.642247495618169, 0.357752504381831, 0.250000000000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 28 coordinates: [ 0.642247495618169, 0.357752504381831, 0.750000000000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 29 coordinates: [ 0.642247495618169, 0.642247495618169, 0.250000000000000 ] mass: 107.868200 reduced_to: 21 - symbol: Ag # 30 coordinates: [ 0.642247495618169, 0.642247495618169, 0.750000000000000 ] mass: 107.868200 reduced_to: 21 - symbol: Ag # 31 coordinates: [ 0.857752504381831, 0.857752504381831, 0.000000000000000 ] mass: 107.868200 reduced_to: 23 - symbol: Ag # 32 coordinates: [ 0.857752504381831, 0.857752504381831, 0.500000000000000 ] mass: 107.868200 reduced_to: 23 - symbol: Cs # 33 coordinates: [ 0.694852044238071, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 34 coordinates: [ 0.694852044238071, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 35 coordinates: [ 0.500000000000000, 0.194852044238071, 0.000000000000000 ] mass: 132.905452 reduced_to: 35 - symbol: Cs # 36 coordinates: [ 0.500000000000000, 0.194852044238071, 0.500000000000000 ] mass: 132.905452 reduced_to: 35 - symbol: Cs # 37 coordinates: [ 0.305147955761929, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 38 coordinates: [ 0.305147955761929, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 39 coordinates: [ 0.500000000000000, 0.805147955761929, 0.000000000000000 ] mass: 132.905452 reduced_to: 39 - symbol: Cs # 40 coordinates: [ 0.500000000000000, 0.805147955761929, 0.500000000000000 ] mass: 132.905452 reduced_to: 39 - symbol: Cs # 41 coordinates: [ 0.194852044238071, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 42 coordinates: [ 0.194852044238071, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 43 coordinates: [ 0.000000000000000, 0.694852044238071, 0.250000000000000 ] mass: 132.905452 reduced_to: 35 - symbol: Cs # 44 coordinates: [ 0.000000000000000, 0.694852044238071, 0.750000000000000 ] mass: 132.905452 reduced_to: 35 - symbol: Cs # 45 coordinates: [ 0.805147955761929, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 46 coordinates: [ 0.805147955761929, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 47 coordinates: [ 0.000000000000000, 0.305147955761929, 0.250000000000000 ] mass: 132.905452 reduced_to: 39 - symbol: Cs # 48 coordinates: [ 0.000000000000000, 0.305147955761929, 0.750000000000000 ] mass: 132.905452 reduced_to: 39nac: born_effective_charge: - # 1 (O) - [ -2.138725210000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.937613700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.227119800000000 ] - # 2 (O) - [ -1.937613700000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.138725210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.227119800000000 ] - # 3 (O) - [ -1.937613700000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.138725210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.227119800000000 ] - # 4 (O) - [ -2.138725210000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.937613700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.227119800000000 ] - # 5 (Ag) - [ 0.690707450000000, 0.968389170000001, 0.000000000000000 ] - [ 0.968389170000001, 0.690707450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.314447880000000 ] - # 6 (Ag) - [ 0.690707450000000, 0.968389170000001, 0.000000000000000 ] - [ 0.968389170000001, 0.690707450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.314447880000000 ] - # 7 (Ag) - [ 0.690707450000000, -0.968389170000001, 0.000000000000000 ] - [ -0.968389170000001, 0.690707450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.314447880000000 ] - # 8 (Ag) - [ 0.690707450000000, -0.968389170000001, 0.000000000000000 ] - [ -0.968389170000001, 0.690707450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.314447880000000 ] - # 9 (Cs) - [ 1.095371400000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.599552610000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.541567680000000 ] - # 10 (Cs) - [ 1.599552610000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.095371400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.541567680000000 ] - # 11 (Cs) - [ 1.095371400000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.599552610000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.541567680000000 ] - # 12 (Cs) - [ 1.599552610000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.095371400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.541567680000000 ] dielectric_constant: - [ 4.315792840000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.315792840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.498818690000000 ] 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: - [ 0.0053669334438820, 0.0053669334438820, 0.0065109178168582 ] - [ -0.0053669334438820, -0.0053669334438820, -0.0065109178168582 ] displacement_ids: [ 17, 18 ] - atom: 2 pair_distance: 6.13894424 displacements: - [ 0.0053669334438820, 0.0053669334438820, 0.0065109178168582 ] - [ -0.0053669334438820, -0.0053669334438820, -0.0065109178168582 ] displacement_ids: [ 19, 20 ] - atom: 3 pair_distance: 4.34944107 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: 4.35797626 displacements: - [ 0.0053669334438820, 0.0053669334438820, 0.0065109178168582 ] - [ -0.0053669334438820, -0.0053669334438820, -0.0065109178168582 ] displacement_ids: [ 27, 28 ] - atom: 8 pair_distance: 7.52851868 displacements: - [ 0.0053669334438820, 0.0053669334438820, 0.0065109178168582 ] - [ -0.0053669334438820, -0.0053669334438820, -0.0065109178168582 ] displacement_ids: [ 29, 30 ] - atom: 9 pair_distance: 7.78686498 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: 4.07481372 displacements: - [ 0.0063606036612908, 0.0000000000000000, 0.0077163930086520 ] - [ -0.0063606036612908, 0.0000000000000000, -0.0077163930086520 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 35, 36, 37, 38 ] - atom: 12 pair_distance: 7.36822524 displacements: - [ 0.0063606036612908, 0.0000000000000000, 0.0077163930086520 ] - [ -0.0063606036612908, 0.0000000000000000, -0.0077163930086520 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 39, 40, 41, 42 ] - atom: 15 pair_distance: 5.96001212 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: 4.80391918 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: 2.03740738 displacements: - [ 0.0063606036612908, 0.0000000000000000, 0.0077163930086520 ] - [ -0.0063606036612908, 0.0000000000000000, -0.0077163930086520 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 53, 54, 55, 56 ] - atom: 20 pair_distance: 6.46820417 displacements: - [ 0.0063606036612908, 0.0000000000000000, 0.0077163930086520 ] - [ -0.0063606036612908, 0.0000000000000000, -0.0077163930086520 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 57, 58, 59, 60 ] - atom: 25 pair_distance: 4.55447806 displacements: - [ 0.0063606036612908, 0.0000000000000000, 0.0077163930086520 ] - [ -0.0063606036612908, 0.0000000000000000, -0.0077163930086520 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 61, 62, 63, 64 ] - atom: 26 pair_distance: 7.64394576 displacements: - [ 0.0063606036612908, 0.0000000000000000, 0.0077163930086520 ] - [ -0.0063606036612908, 0.0000000000000000, -0.0077163930086520 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 65, 66, 67, 68 ] - atom: 27 pair_distance: 5.96870399 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: 5.16261346 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: [ 75, 76, 77, 78 ] - atom: 35 pair_distance: 2.93885624 displacements: - [ 0.0063606036612908, 0.0000000000000000, 0.0077163930086520 ] - [ -0.0063606036612908, 0.0000000000000000, -0.0077163930086520 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 79, 80, 81, 82 ] - atom: 36 pair_distance: 6.80613785 displacements: - [ 0.0063606036612908, 0.0000000000000000, 0.0077163930086520 ] - [ -0.0063606036612908, 0.0000000000000000, -0.0077163930086520 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 83, 84, 85, 86 ] - atom: 37 pair_distance: 3.07644152 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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atom: 43 pair_distance: 4.36750231 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: [ 2301, 2302, 2303, 2304, 2305, 2306 ] - atom: 44 pair_distance: 7.53403695 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: [ 2307, 2308, 2309, 2310, 2311, 2312 ] - atom: 45 pair_distance: 6.02283230 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: [ 2313, 2314, 2315, 2316 ] - atom: 46 pair_distance: 6.02283230 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: [ 2317, 2318, 2319, 2320 ]displacement_pair_info: number_of_singles: 16 number_of_pairs: 2304 duplicated_supercell_ids: # 0 means perfect supercell - [ 849, 47 ] - [ 1017, 48 ] - [ 1185, 51 ] - [ 1337, 52 ] - [ 850, 135 ] - [ 1018, 136 ] - [ 1186, 139 ] - [ 1338, 140 ] - [ 851, 249 ] - [ 1019, 250 ] - [ 1187, 253 ] - [ 1339, 254 ] - [ 852, 417 ] - [ 1020, 418 ] - [ 1188, 421 ] - [ 1340, 422 ] - [ 853, 585 ] - [ 1021, 586 ] - [ 1189, 589 ] - [ 1341, 590 ] - [ 854, 745 ] - [ 1022, 746 ] - [ 1190, 749 ] - [ 1342, 750 ] - [ 1667, 307 ] - [ 1835, 308 ] - [ 1668, 475 ] - [ 1836, 476 ] - [ 2003, 635 ] - [ 2163, 636 ] - [ 2004, 795 ] - [ 2164, 796 ] - [ 2061, 1293 ] - [ 2221, 1294 ] - [ 2062, 1445 ] - [ 2222, 1446 ] - [ 364, 0 ] - [ 196, 0 ] - [ 363, 0 ] - [ 195, 0 ] - [ 692, 0 ] - [ 532, 0 ] - [ 691, 0 ] - [ 531, 0 ] - [ 1388, 0 ] - [ 1236, 0 ] - [ 1387, 0 ] - [ 1235, 0 ] - [ 1948, 0 ] - [ 1780, 0 ] - [ 1947, 0 ] - [ 1779, 0 ] - [ 2268, 0 ] - [ 2108, 0 ] - [ 2267, 0 ] - [ 2107, 0 ]