# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/2f5fe359-20d7-4bf0-a913-ef8bdde8aa0b/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 Cs4TlSbCl12 / I4_1/amd (141) / materials id 650007](https://mdr.nims.go.jp/datasets/0608c1ef-17ea-40e7-8215-74a99d6d9c7f) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I4_1/amd" number: 141 Hall_symbol: "I 4bw 2bw -1bw"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, 1 ]primitive_cell: lattice: - 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symbol: Cl # 50 coordinates: [ 0.000000000000000, 0.230294310145431, 0.500882515230318 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 51 coordinates: [ 0.000000000000000, 0.269705689854569, 0.749117484769682 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 52 coordinates: [ 0.730294310145431, 0.500000000000000, 0.999117484769682 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 53 coordinates: [ 0.269705689854569, 0.500000000000000, 0.999117484769682 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.624455177988566 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 55 coordinates: [ 0.000000000000000, 0.750039597322399, 0.995930109818717 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 56 coordinates: [ 0.250039597322399, 0.000000000000000, 0.745930109818717 ] mass: 35.453000 reduced_to: 32 - symbol: Cl # 57 coordinates: [ 0.000000000000000, 0.500000000000000, 0.634350639115151 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 58 coordinates: [ 0.000000000000000, 0.000000000000000, 0.874455177988566 ] mass: 35.453000 reduced_to: 34 - symbol: Cl # 59 coordinates: [ 0.230294310145431, 0.500000000000000, 0.750882515230318 ] mass: 35.453000 reduced_to: 35 - symbol: Cl # 60 coordinates: [ 0.500000000000000, 0.000000000000000, 0.875544822011434 ] mass: 35.453000 reduced_to: 36 - symbol: Cl # 61 coordinates: [ 0.500000000000000, 0.750039597322399, 0.754069890181283 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 62 coordinates: [ 0.769705689854569, 0.500000000000000, 0.750882515230318 ] mass: 35.453000 reduced_to: 38 - symbol: Cl # 63 coordinates: [ 0.000000000000000, 0.769705689854569, 0.500882515230318 ] mass: 35.453000 reduced_to: 39 - symbol: Cl # 64 coordinates: [ 0.749960402677601, 0.500000000000000, 0.504069890181283 ] mass: 35.453000 reduced_to: 40 - symbol: Cl # 65 coordinates: [ 0.000000000000000, 0.249960402677601, 0.995930109818717 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 66 coordinates: [ 0.000000000000000, 0.000000000000000, 0.615649360884849 ] mass: 35.453000 reduced_to: 42 - symbol: Cl # 67 coordinates: [ 0.500000000000000, 0.500000000000000, 0.625544822011434 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 68 coordinates: [ 0.000000000000000, 0.500000000000000, 0.865649360884849 ] mass: 35.453000 reduced_to: 44 - symbol: Cl # 69 coordinates: [ 0.250039597322399, 0.500000000000000, 0.504069890181283 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 70 coordinates: [ 0.000000000000000, 0.730294310145431, 0.749117484769682 ] mass: 35.453000 reduced_to: 46 - symbol: Cl # 71 coordinates: [ 0.500000000000000, 0.500000000000000, 0.884350639115151 ] mass: 35.453000 reduced_to: 47 - symbol: Cl # 72 coordinates: [ 0.749960402677601, 0.000000000000000, 0.745930109818717 ] mass: 35.453000 reduced_to: 48nac: born_effective_charge: - # 1 (Cs) - [ 1.291431909444444, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.362903329444445, -0.120663650000000 ] - [ 0.000000000000000, -0.129538270000000, 1.339960688333333 ] - # 2 (Cs) - [ 1.362903329444445, 0.000000000000000, -0.120663650000000 ] - [ 0.000000000000000, 1.291431909444444, 0.000000000000000 ] - [ -0.129538270000000, 0.000000000000000, 1.339960688333333 ] - # 3 (Cs) - [ 1.291431909444444, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.362903329444445, 0.120663650000000 ] - [ 0.000000000000000, 0.129538270000000, 1.339960688333333 ] - # 4 (Cs) - [ 1.291431909444444, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.362903329444445, -0.120663650000000 ] - [ 0.000000000000000, -0.129538270000000, 1.339960688333333 ] - # 5 (Cs) - [ 1.362903329444445, 0.000000000000000, 0.120663650000000 ] - [ 0.000000000000000, 1.291431909444444, 0.000000000000000 ] - [ 0.129538270000000, 0.000000000000000, 1.339960688333333 ] - # 6 (Cs) - [ 1.362903329444445, 0.000000000000000, -0.120663650000000 ] - [ 0.000000000000000, 1.291431909444444, 0.000000000000000 ] - [ -0.129538270000000, 0.000000000000000, 1.339960688333333 ] - # 7 (Cs) - [ 1.291431909444444, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.362903329444445, 0.120663650000000 ] - [ 0.000000000000000, 0.129538270000000, 1.339960688333333 ] - # 8 (Cs) - [ 1.362903329444445, 0.000000000000000, 0.120663650000000 ] - [ 0.000000000000000, 1.291431909444444, 0.000000000000000 ] - [ 0.129538270000000, 0.000000000000000, 1.339960688333333 ] - # 9 (Tl) - [ 2.978271229444445, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.978271229444445, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.960702198333333 ] - # 10 (Tl) - [ 2.978271229444445, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.978271229444445, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.960702198333333 ] - # 11 (Sb) - [ 3.691727909444443, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.691727909444443, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.644601388333335 ] - # 12 (Sb) - [ 3.691727909444443, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.691727909444443, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.644601388333335 ] - # 13 (Cl) - [ -0.991310800555556, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.612385550555555, -0.029558960000000 ] - [ 0.000000000000000, -0.026228510000000, -1.014055561666667 ] - # 14 (Cl) - [ -0.525491670555555, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.321037540555555, -0.043421610000000 ] - [ 0.000000000000000, 0.021033200000000, -0.557749401666667 ] - # 15 (Cl) - [ -0.525491670555555, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.321037540555555, -0.043421610000000 ] - [ 0.000000000000000, 0.021033200000000, -0.557749401666667 ] - # 16 (Cl) - [ -1.321037540555555, 0.000000000000000, 0.043421610000000 ] - [ 0.000000000000000, -0.525491670555555, 0.000000000000000 ] - [ -0.021033200000000, 0.000000000000000, -0.557749401666667 ] - # 17 (Cl) - [ -1.321037540555555, 0.000000000000000, -0.043421610000000 ] - [ 0.000000000000000, -0.525491670555555, 0.000000000000000 ] - [ 0.021033200000000, 0.000000000000000, -0.557749401666667 ] - # 18 (Cl) - [ -0.976016620555555, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.028185180555556, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.532250941666667 ] - # 19 (Cl) - [ -0.991310800555556, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.612385550555555, -0.029558960000000 ] - [ 0.000000000000000, -0.026228510000000, -1.014055561666667 ] - # 20 (Cl) - [ -1.612385550555555, 0.000000000000000, -0.029558960000000 ] - [ 0.000000000000000, -0.991310800555556, 0.000000000000000 ] - [ -0.026228510000000, 0.000000000000000, -1.014055561666667 ] - # 21 (Cl) - [ -0.476069460555556, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.597947230555556, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.306712301666668 ] - # 22 (Cl) - [ -1.028185180555556, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.976016620555555, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.532250941666667 ] - # 23 (Cl) - [ -1.321037540555555, 0.000000000000000, -0.043421610000000 ] - [ 0.000000000000000, -0.525491670555555, 0.000000000000000 ] - [ 0.021033200000000, 0.000000000000000, -0.557749401666667 ] - # 24 (Cl) - [ -1.028185180555556, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.976016620555555, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.532250941666667 ] - # 25 (Cl) - [ -0.991310800555556, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.612385550555555, 0.029558960000000 ] - [ 0.000000000000000, 0.026228510000000, -1.014055561666667 ] - # 26 (Cl) - [ -1.321037540555555, 0.000000000000000, 0.043421610000000 ] - [ 0.000000000000000, -0.525491670555555, 0.000000000000000 ] - [ -0.021033200000000, 0.000000000000000, -0.557749401666667 ] - # 27 (Cl) - [ -0.525491670555555, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.321037540555555, 0.043421610000000 ] - [ 0.000000000000000, -0.021033200000000, -0.557749401666667 ] - # 28 (Cl) - [ -1.612385550555555, 0.000000000000000, -0.029558960000000 ] - [ 0.000000000000000, -0.991310800555556, 0.000000000000000 ] - [ -0.026228510000000, 0.000000000000000, -1.014055561666667 ] - # 29 (Cl) - [ -0.991310800555556, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.612385550555555, 0.029558960000000 ] - [ 0.000000000000000, 0.026228510000000, -1.014055561666667 ] - # 30 (Cl) - [ -0.476069460555556, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.597947230555556, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.306712301666668 ] - # 31 (Cl) - [ -0.976016620555555, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.028185180555556, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.532250941666667 ] - # 32 (Cl) - [ -0.597947230555556, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.476069460555555, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.306712301666668 ] - # 33 (Cl) - [ -1.612385550555555, 0.000000000000000, 0.029558960000000 ] - [ 0.000000000000000, -0.991310800555556, 0.000000000000000 ] - [ 0.026228510000000, 0.000000000000000, -1.014055561666667 ] - # 34 (Cl) - [ -0.525491670555555, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.321037540555555, 0.043421610000000 ] - [ 0.000000000000000, -0.021033200000000, -0.557749401666667 ] - # 35 (Cl) - [ -0.597947230555556, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.476069460555555, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.306712301666668 ] - # 36 (Cl) - [ -1.612385550555555, 0.000000000000000, 0.029558960000000 ] - [ 0.000000000000000, -0.991310800555556, 0.000000000000000 ] - [ 0.026228510000000, 0.000000000000000, -1.014055561666667 ] dielectric_constant: - [ 3.287894190000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.287894190000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.239267820000000 ] 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: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 39, 40, 41 ] - atom: 2 pair_distance: 7.14589414 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: [ 42, 43, 44, 45, 46, 47 ] - atom: 3 pair_distance: 5.20656590 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 48, 49, 50 ] - atom: 4 pair_distance: 4.63207317 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 51, 52, 53 ] - atom: 5 pair_distance: 8.67069763 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: [ 54, 55, 56, 57, 58, 59 ] - atom: 6 pair_distance: 5.19101232 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: [ 60, 61, 62, 63, 64, 65 ] - atom: 7 pair_distance: 6.96881844 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 66, 67, 68 ] - atom: 8 pair_distance: 7.14589414 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: 9 pair_distance: 12.70208679 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 75, 76, 77 ] - atom: 11 pair_distance: 11.58596911 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 78, 79, 80 ] - atom: 12 pair_distance: 11.60020354 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 81, 82, 83 ] - atom: 15 pair_distance: 10.36611758 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 84, 85, 86 ] - atom: 17 pair_distance: 4.34010421 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: [ 87, 88, 89, 90, 91, 92 ] - atom: 19 pair_distance: 8.68278842 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: [ 93, 94, 95, 96, 97, 98 ] - atom: 21 pair_distance: 4.67200587 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: 23 pair_distance: 8.50880018 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: 3.53588926 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: 3.87278401 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: 28 pair_distance: 9.43267243 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: [ 123, 124, 125, 126, 127, 128 ] - atom: 29 pair_distance: 8.17062413 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: [ 129, 130, 131, 132, 133, 134 ] - atom: 30 pair_distance: 3.48442747 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: [ 135, 136, 137, 138, 139, 140 ] - atom: 31 pair_distance: 9.71683528 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: [ 141, 142, 143, 144, 145, 146 ] - atom: 32 pair_distance: 3.62296262 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: [ 147, 148, 149, 150, 151, 152 ] - atom: 33 pair_distance: 3.89483093 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: [ 153, 154, 155, 156, 157, 158 ] - atom: 34 pair_distance: 6.46507752 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: [ 159, 160, 161, 162, 163, 164 ] - atom: 35 pair_distance: 3.71616131 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: [ 165, 166, 167, 168, 169, 170 ] - atom: 36 pair_distance: 6.24816391 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: [ 171, 172, 173, 174, 175, 176 ] - atom: 37 pair_distance: 6.29337332 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: [ 177, 178, 179, 180, 181, 182 ] - atom: 38 pair_distance: 6.31094549 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: [ 183, 184, 185, 186, 187, 188 ] - 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[ 0.0040989846727901, 0.0040989846727901, 0.0081484139134229 ] - [ -0.0040989846727901, -0.0040989846727901, -0.0081484139134229 ] displacement_ids: [ 10103, 10104 ] - atom: 55 pair_distance: 6.48795281 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: [ 10105, 10106, 10107, 10108 ] - atom: 56 pair_distance: 8.45125811 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: [ 10109, 10110, 10111, 10112 ] - atom: 57 pair_distance: 12.70208679 displacements: - [ 0.0040989846727901, 0.0040989846727901, 0.0081484139134229 ] - [ -0.0040989846727901, -0.0040989846727901, -0.0081484139134229 ] displacement_ids: [ 10113, 10114 ] - atom: 58 pair_distance: 7.48678870 displacements: - [ 0.0040989846727901, 0.0040989846727901, 0.0081484139134229 ] - [ -0.0040989846727901, -0.0040989846727901, -0.0081484139134229 ] displacement_ids: [ 10115, 10116 ] - atom: 59 pair_distance: 9.89983190 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: [ 10117, 10118, 10119, 10120 ] - atom: 60 pair_distance: 5.35737673 displacements: - [ 0.0040989846727901, 0.0040989846727901, 0.0081484139134229 ] - [ -0.0040989846727901, -0.0040989846727901, -0.0081484139134229 ] displacement_ids: [ 10121, 10122 ] - atom: 64 pair_distance: 9.61543884 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: [ 10123, 10124, 10125, 10126 ] - atom: 66 pair_distance: 11.24148326 displacements: - [ 0.0040989846727901, 0.0040989846727901, 0.0081484139134229 ] - [ -0.0040989846727901, -0.0040989846727901, -0.0081484139134229 ] displacement_ids: [ 10127, 10128 ] - atom: 67 pair_distance: 11.42342187 displacements: - [ 0.0040989846727901, 0.0040989846727901, 0.0081484139134229 ] - [ -0.0040989846727901, -0.0040989846727901, -0.0081484139134229 ] displacement_ids: [ 10129, 10130 ] - atom: 68 pair_distance: 9.22794175 displacements: - [ 0.0040989846727901, 0.0040989846727901, 0.0081484139134229 ] - [ -0.0040989846727901, -0.0040989846727901, -0.0081484139134229 ] displacement_ids: [ 10131, 10132 ] - atom: 71 pair_distance: 7.34097517 displacements: - [ 0.0040989846727901, 0.0040989846727901, 0.0081484139134229 ] - 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