# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/70a51090-5228-4be9-a41b-1062adfb9b3d/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 LiCuO / I4/mmm (139) / materials id 5127](https://mdr.nims.go.jp/datasets/a8c0c13c-a61a-438e-ad5e-0873f6a6df2a) ## 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, 3 ]primitive_cell: lattice: - [ -4.176205635000001, 4.176205635000001, 1.915624545000000 ] # a - [ 4.176205635000001, -4.176205635000001, 1.915624545000000 ] # b - [ 4.176205635000001, 4.176205635000001, -1.915624545000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.150021647829429, 0.500000000000000, 0.650021647829429 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.849978352170571, 0.500000000000000, 0.349978352170571 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.150021647829429, 0.650021647829429 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.849978352170571, 0.349978352170571 ] mass: 6.941000 - symbol: O # 5 coordinates: [ 0.689742817837884, 0.000000000000000, 0.689742817837884 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.310257182162116, 0.000000000000000, 0.310257182162116 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.689742817837884, 0.689742817837884 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.310257182162116, 0.310257182162116 ] mass: 15.999400 - symbol: Cu # 9 coordinates: [ 0.159536923473662, 0.159536923473662, 0.319073846947324 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.840463076526338, 0.159536923473662, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 11 coordinates: [ 0.159536923473662, 0.840463076526338, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 12 coordinates: [ 0.840463076526338, 0.840463076526338, 0.680926153052676 ] mass: 63.546000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.119725905211562, 0.261011481245141 ] # a* - [ 0.119725905211562, 0.000000000000000, 0.261011481245141 ] # b* - [ 0.119725905211562, 0.119725905211562, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.352411270000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.352411270000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.831249090000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.150021647829429, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.849978352170571, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.650021647829429, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.349978352170571, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.650021647829429, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.000000000000000, 0.349978352170571, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 7 coordinates: [ 0.150021647829429, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 8 coordinates: [ 0.849978352170571, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: O # 9 coordinates: [ 0.500000000000000, 0.189742817837884, 0.500000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.810257182162116, 0.500000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.689742817837884, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.310257182162116, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.689742817837884, 0.000000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.310257182162116, 0.000000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 15 coordinates: [ 0.189742817837884, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 16 coordinates: [ 0.810257182162116, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: Cu # 17 coordinates: [ 0.159536923473662, 0.159536923473662, 0.000000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.159536923473662, 0.840463076526338, 0.000000000000000 ] mass: 63.546000 reduced_to: 18 - symbol: Cu # 19 coordinates: [ 0.340463076526338, 0.659536923473662, 0.500000000000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 20 coordinates: [ 0.340463076526338, 0.340463076526338, 0.500000000000000 ] mass: 63.546000 reduced_to: 20 - symbol: Cu # 21 coordinates: [ 0.659536923473662, 0.659536923473662, 0.500000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 22 coordinates: [ 0.659536923473662, 0.340463076526338, 0.500000000000000 ] mass: 63.546000 reduced_to: 18 - symbol: Cu # 23 coordinates: [ 0.840463076526338, 0.159536923473662, 0.000000000000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 24 coordinates: [ 0.840463076526338, 0.840463076526338, 0.000000000000000 ] mass: 63.546000 reduced_to: 20supercell: lattice: - [ 8.352411270000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.352411270000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.493747270000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.150021647829429, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.150021647829429, 0.333333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.150021647829429, 0.666666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.849978352170571, 0.000000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.500000000000000, 0.849978352170571, 0.333333333333333 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.849978352170571, 0.666666666666667 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 7 coordinates: [ 0.650021647829429, 0.000000000000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.650021647829429, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.650021647829429, 0.000000000000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 10 coordinates: [ 0.349978352170571, 0.000000000000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.349978352170571, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 12 coordinates: [ 0.349978352170571, 0.000000000000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.650021647829429, 0.166666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.000000000000000, 0.650021647829429, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.650021647829429, 0.833333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 16 coordinates: [ 0.000000000000000, 0.349978352170571, 0.166666666666667 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 17 coordinates: [ 0.000000000000000, 0.349978352170571, 0.500000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 18 coordinates: [ 0.000000000000000, 0.349978352170571, 0.833333333333333 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 19 coordinates: [ 0.150021647829429, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 20 coordinates: [ 0.150021647829429, 0.500000000000000, 0.333333333333333 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 21 coordinates: [ 0.150021647829429, 0.500000000000000, 0.666666666666667 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 22 coordinates: [ 0.849978352170571, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 23 coordinates: [ 0.849978352170571, 0.500000000000000, 0.333333333333333 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 24 coordinates: [ 0.849978352170571, 0.500000000000000, 0.666666666666667 ] mass: 6.941000 reduced_to: 10 - symbol: O # 25 coordinates: [ 0.500000000000000, 0.189742817837884, 0.166666666666667 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.500000000000000, 0.189742817837884, 0.500000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.500000000000000, 0.189742817837884, 0.833333333333333 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.500000000000000, 0.810257182162116, 0.166666666666667 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.500000000000000, 0.810257182162116, 0.500000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 30 coordinates: [ 0.500000000000000, 0.810257182162116, 0.833333333333333 ] mass: 15.999400 reduced_to: 28 - symbol: O # 31 coordinates: [ 0.689742817837884, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.689742817837884, 0.000000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.689742817837884, 0.000000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 31 - symbol: O # 34 coordinates: [ 0.310257182162116, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.310257182162116, 0.000000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 34 - symbol: O # 36 coordinates: [ 0.310257182162116, 0.000000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 34 - symbol: O # 37 coordinates: [ 0.000000000000000, 0.689742817837884, 0.000000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 38 coordinates: [ 0.000000000000000, 0.689742817837884, 0.333333333333333 ] mass: 15.999400 reduced_to: 25 - symbol: O # 39 coordinates: [ 0.000000000000000, 0.689742817837884, 0.666666666666667 ] mass: 15.999400 reduced_to: 25 - symbol: O # 40 coordinates: [ 0.000000000000000, 0.310257182162116, 0.000000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 41 coordinates: [ 0.000000000000000, 0.310257182162116, 0.333333333333333 ] mass: 15.999400 reduced_to: 28 - symbol: O # 42 coordinates: [ 0.000000000000000, 0.310257182162116, 0.666666666666667 ] mass: 15.999400 reduced_to: 28 - symbol: O # 43 coordinates: [ 0.189742817837884, 0.500000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 31 - symbol: O # 44 coordinates: [ 0.189742817837884, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 45 coordinates: [ 0.189742817837884, 0.500000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 31 - symbol: O # 46 coordinates: [ 0.810257182162116, 0.500000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 34 - symbol: O # 47 coordinates: [ 0.810257182162116, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 48 coordinates: [ 0.810257182162116, 0.500000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 34 - symbol: Cu # 49 coordinates: [ 0.159536923473662, 0.159536923473662, 0.000000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 50 coordinates: [ 0.159536923473662, 0.159536923473662, 0.333333333333333 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 51 coordinates: [ 0.159536923473662, 0.159536923473662, 0.666666666666667 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 52 coordinates: [ 0.159536923473662, 0.840463076526338, 0.000000000000000 ] mass: 63.546000 reduced_to: 52 - symbol: Cu # 53 coordinates: [ 0.159536923473662, 0.840463076526338, 0.333333333333333 ] mass: 63.546000 reduced_to: 52 - symbol: Cu # 54 coordinates: [ 0.159536923473662, 0.840463076526338, 0.666666666666667 ] mass: 63.546000 reduced_to: 52 - symbol: Cu # 55 coordinates: [ 0.340463076526338, 0.659536923473662, 0.166666666666667 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 56 coordinates: [ 0.340463076526338, 0.659536923473662, 0.500000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 57 coordinates: [ 0.340463076526338, 0.659536923473662, 0.833333333333333 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 58 coordinates: [ 0.340463076526338, 0.340463076526338, 0.166666666666667 ] mass: 63.546000 reduced_to: 58 - symbol: Cu # 59 coordinates: [ 0.340463076526338, 0.340463076526338, 0.500000000000000 ] mass: 63.546000 reduced_to: 58 - symbol: Cu # 60 coordinates: [ 0.340463076526338, 0.340463076526338, 0.833333333333333 ] mass: 63.546000 reduced_to: 58 - symbol: Cu # 61 coordinates: [ 0.659536923473662, 0.659536923473662, 0.166666666666667 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 62 coordinates: [ 0.659536923473662, 0.659536923473662, 0.500000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 63 coordinates: [ 0.659536923473662, 0.659536923473662, 0.833333333333333 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 64 coordinates: [ 0.659536923473662, 0.340463076526338, 0.166666666666667 ] mass: 63.546000 reduced_to: 52 - symbol: Cu # 65 coordinates: [ 0.659536923473662, 0.340463076526338, 0.500000000000000 ] mass: 63.546000 reduced_to: 52 - symbol: Cu # 66 coordinates: [ 0.659536923473662, 0.340463076526338, 0.833333333333333 ] mass: 63.546000 reduced_to: 52 - symbol: Cu # 67 coordinates: [ 0.840463076526338, 0.159536923473662, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 68 coordinates: [ 0.840463076526338, 0.159536923473662, 0.333333333333333 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 69 coordinates: [ 0.840463076526338, 0.159536923473662, 0.666666666666667 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 70 coordinates: [ 0.840463076526338, 0.840463076526338, 0.000000000000000 ] mass: 63.546000 reduced_to: 58 - symbol: Cu # 71 coordinates: [ 0.840463076526338, 0.840463076526338, 0.333333333333333 ] mass: 63.546000 reduced_to: 58 - symbol: Cu # 72 coordinates: [ 0.840463076526338, 0.840463076526338, 0.666666666666667 ] mass: 63.546000 reduced_to: 58nac: born_effective_charge: - # 1 (Li) - [ 1.288369778333332, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.857733668333334, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.136122899999999 ] - # 2 (Li) - [ 1.288369778333332, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.857733668333334, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.136122899999999 ] - # 3 (Li) - [ 0.857733668333334, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.288369778333332, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.136122899999999 ] - # 4 (Li) - [ 0.857733668333334, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.288369778333332, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.136122899999999 ] - # 5 (O) - [ -2.312130991666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.590792311666666, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.103109120000000 ] - # 6 (O) - [ -2.312130991666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.590792311666666, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.103109120000000 ] - # 7 (O) - [ -1.590792311666666, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.312130991666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.103109120000000 ] - # 8 (O) - [ -1.590792311666666, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.312130991666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.103109120000000 ] - # 9 (Cu) - [ 0.878409928333333, -0.666357280000000, 0.000000000000000 ] - [ -0.666357280000000, 0.878409928333333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.033013780000000 ] - # 10 (Cu) - [ 0.878409928333333, 0.666357280000000, 0.000000000000000 ] - [ 0.666357280000000, 0.878409928333333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.033013780000000 ] - # 11 (Cu) - [ 0.878409928333333, 0.666357280000000, 0.000000000000000 ] - [ 0.666357280000000, 0.878409928333333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.033013780000000 ] - # 12 (Cu) - [ 0.878409928333333, -0.666357280000000, 0.000000000000000 ] - [ -0.666357280000000, 0.878409928333333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.033013780000000 ] dielectric_constant: - [ 6.278520920000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.278520920000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.219061220000000 ] 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: - [ 0.0058786425600006, 0.0000000000000000, 0.0080895958892734 ] - [ -0.0058786425600006, 0.0000000000000000, -0.0080895958892734 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 17, 18, 19, 20 ] - atom: 2 pair_distance: 3.83124909 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: 4 pair_distance: 2.50608500 displacements: - [ 0.0058786425600006, 0.0000000000000000, 0.0080895958892734 ] - [ -0.0058786425600006, 0.0000000000000000, -0.0080895958892734 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 27, 28, 29, 30 ] - atom: 5 pair_distance: 4.57809258 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: [ 31, 32, 33, 34, 35, 36 ] - atom: 7 pair_distance: 2.60956863 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: [ 37, 38, 39, 40, 41, 42 ] - atom: 8 pair_distance: 6.01388291 displacements: - [ 0.0058786425600006, 0.0000000000000000, 0.0080895958892734 ] - [ -0.0058786425600006, 0.0000000000000000, -0.0080895958892734 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 43, 44, 45, 46 ] - atom: 10 pair_distance: 2.60956863 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: 11 pair_distance: 6.01388291 displacements: - [ 0.0058786425600006, 0.0000000000000000, 0.0080895958892734 ] - [ -0.0058786425600006, 0.0000000000000000, -0.0080895958892734 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 53, 54, 55, 56 ] - atom: 13 pair_distance: 6.20894552 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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