# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/07e16944-d588-4b24-85c7-e2b8e2f8712d/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 Na2ZnS2 / Ibam (72) / materials id 8257](https://mdr.nims.go.jp/datasets/5ae0efb5-e951-4a3d-b989-fa32ad1b6ef6) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Ibam" number: 72 Hall_symbol: "-I 2 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -3.173959230000001, 5.553829890000001, 2.916193370000000 ] # a - [ 3.173959230000001, -5.553829890000001, 2.916193370000000 ] # b - [ 3.173959230000001, 5.553829890000001, -2.916193370000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.641803959081865, 0.846334396510978, 0.488138355592843 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.358196040918135, 0.153665603489022, 0.511861644407157 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.858196040918135, 0.346334396510978, 0.204530437429113 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.141803959081865, 0.653665603489022, 0.795469562570887 ] mass: 22.989769 - symbol: S # 5 coordinates: [ 0.112119513839476, 0.213272226947536, 0.325391740787012 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.887880486160524, 0.786727773052464, 0.674608259212988 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.387880486160524, 0.713272226947536, 0.101152713108060 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.612119513839476, 0.286727773052464, 0.898847286891940 ] mass: 32.065000 - symbol: Zn # 9 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 65.380000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.090027964468318, 0.171456394196521 ] # a* - [ 0.157531954183293, 0.000000000000000, 0.171456394196521 ] # b* - [ 0.157531954183293, 0.090027964468318, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.347918460000002, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.107659780000002, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.832386740000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.346334396510978, 0.141803959081865, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.153665603489022, 0.358196040918135, 0.000000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.846334396510978, 0.358196040918135, 0.500000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.653665603489022, 0.141803959081865, 0.000000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.846334396510978, 0.641803959081865, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.653665603489022, 0.858196040918135, 0.500000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 7 coordinates: [ 0.346334396510978, 0.858196040918135, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 8 coordinates: [ 0.153665603489022, 0.641803959081865, 0.500000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: S # 9 coordinates: [ 0.213272226947536, 0.112119513839476, 0.000000000000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.286727773052464, 0.387880486160524, 0.500000000000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.713272226947536, 0.387880486160524, 0.000000000000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.786727773052464, 0.112119513839476, 0.500000000000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.713272226947536, 0.612119513839476, 0.500000000000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 14 coordinates: [ 0.786727773052464, 0.887880486160524, 0.000000000000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 15 coordinates: [ 0.213272226947536, 0.887880486160524, 0.500000000000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 16 coordinates: [ 0.286727773052464, 0.612119513839476, 0.000000000000000 ] mass: 32.065000 reduced_to: 12 - symbol: Zn # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 18 - symbol: Zn # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 18supercell: lattice: - [ 12.695836920000003, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.107659780000002, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.664773479999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.173167198255489, 0.141803959081865, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.673167198255489, 0.141803959081865, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.173167198255489, 0.141803959081865, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.673167198255489, 0.141803959081865, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.076832801744511, 0.358196040918135, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.576832801744511, 0.358196040918135, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.076832801744511, 0.358196040918135, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.576832801744511, 0.358196040918135, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.423167198255489, 0.358196040918135, 0.250000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.923167198255489, 0.358196040918135, 0.250000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.423167198255489, 0.358196040918135, 0.750000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.923167198255489, 0.358196040918135, 0.750000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.326832801744511, 0.141803959081865, 0.000000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.826832801744511, 0.141803959081865, 0.000000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.326832801744511, 0.141803959081865, 0.500000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.826832801744511, 0.141803959081865, 0.500000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.423167198255489, 0.641803959081865, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.923167198255489, 0.641803959081865, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 19 coordinates: [ 0.423167198255489, 0.641803959081865, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 20 coordinates: [ 0.923167198255489, 0.641803959081865, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 21 coordinates: [ 0.326832801744511, 0.858196040918135, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 22 coordinates: [ 0.826832801744511, 0.858196040918135, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 23 coordinates: [ 0.326832801744511, 0.858196040918135, 0.750000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 24 coordinates: [ 0.826832801744511, 0.858196040918135, 0.750000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 25 coordinates: [ 0.173167198255489, 0.858196040918135, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 26 coordinates: [ 0.673167198255489, 0.858196040918135, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 27 coordinates: [ 0.173167198255489, 0.858196040918135, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 28 coordinates: [ 0.673167198255489, 0.858196040918135, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 29 coordinates: [ 0.076832801744511, 0.641803959081865, 0.250000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 30 coordinates: [ 0.576832801744511, 0.641803959081865, 0.250000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 31 coordinates: [ 0.076832801744511, 0.641803959081865, 0.750000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 32 coordinates: [ 0.576832801744511, 0.641803959081865, 0.750000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: S # 33 coordinates: [ 0.106636113473768, 0.112119513839476, 0.000000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.606636113473768, 0.112119513839476, 0.000000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.106636113473768, 0.112119513839476, 0.500000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.606636113473768, 0.112119513839476, 0.500000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.143363886526232, 0.387880486160524, 0.250000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.643363886526232, 0.387880486160524, 0.250000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.143363886526232, 0.387880486160524, 0.750000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.643363886526232, 0.387880486160524, 0.750000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.356636113473768, 0.387880486160524, 0.000000000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.856636113473768, 0.387880486160524, 0.000000000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.356636113473768, 0.387880486160524, 0.500000000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.856636113473768, 0.387880486160524, 0.500000000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.393363886526232, 0.112119513839476, 0.250000000000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.893363886526232, 0.112119513839476, 0.250000000000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.393363886526232, 0.112119513839476, 0.750000000000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 48 coordinates: [ 0.893363886526232, 0.112119513839476, 0.750000000000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 49 coordinates: [ 0.356636113473768, 0.612119513839476, 0.250000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 50 coordinates: [ 0.856636113473768, 0.612119513839476, 0.250000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 51 coordinates: [ 0.356636113473768, 0.612119513839476, 0.750000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 52 coordinates: [ 0.856636113473768, 0.612119513839476, 0.750000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 53 coordinates: [ 0.393363886526232, 0.887880486160524, 0.000000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 54 coordinates: [ 0.893363886526232, 0.887880486160524, 0.000000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 55 coordinates: [ 0.393363886526232, 0.887880486160524, 0.500000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 56 coordinates: [ 0.893363886526232, 0.887880486160524, 0.500000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 57 coordinates: [ 0.106636113473768, 0.887880486160524, 0.250000000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 58 coordinates: [ 0.606636113473768, 0.887880486160524, 0.250000000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 59 coordinates: [ 0.106636113473768, 0.887880486160524, 0.750000000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 60 coordinates: [ 0.606636113473768, 0.887880486160524, 0.750000000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 61 coordinates: [ 0.143363886526232, 0.612119513839476, 0.000000000000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 62 coordinates: [ 0.643363886526232, 0.612119513839476, 0.000000000000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 63 coordinates: [ 0.143363886526232, 0.612119513839476, 0.500000000000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 64 coordinates: [ 0.643363886526232, 0.612119513839476, 0.500000000000000 ] mass: 32.065000 reduced_to: 45 - symbol: Zn # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 67 coordinates: [ 0.000000000000000, 0.000000000000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 68 coordinates: [ 0.500000000000000, 0.000000000000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 71 coordinates: [ 0.000000000000000, 0.000000000000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 72 coordinates: [ 0.500000000000000, 0.000000000000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 73 coordinates: [ 0.250000000000000, 0.500000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 74 coordinates: [ 0.750000000000000, 0.500000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 75 coordinates: [ 0.250000000000000, 0.500000000000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 76 coordinates: [ 0.750000000000000, 0.500000000000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 65 - symbol: Zn # 77 coordinates: [ 0.250000000000000, 0.500000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 78 coordinates: [ 0.750000000000000, 0.500000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 79 coordinates: [ 0.250000000000000, 0.500000000000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 80 coordinates: [ 0.750000000000000, 0.500000000000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 69nac: born_effective_charge: - # 1 (Na) - [ 1.202174810000000, 0.193405930000000, 0.000000000000000 ] - [ 0.020890340000000, 1.140078720000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.131226658000000 ] - # 2 (Na) - [ 1.202174810000000, 0.193405930000000, 0.000000000000000 ] - [ 0.020890340000000, 1.140078720000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.131226658000000 ] - # 3 (Na) - [ 1.202174810000000, -0.193405930000000, 0.000000000000000 ] - [ -0.020890340000000, 1.140078720000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.131226658000000 ] - # 4 (Na) - [ 1.202174810000000, -0.193405930000000, 0.000000000000000 ] - [ -0.020890340000000, 1.140078720000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.131226658000000 ] - # 5 (S) - [ -1.927367400000001, -0.439292520000000, 0.000000000000000 ] - [ -0.503168520000000, -1.781978000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.299211232000000 ] - # 6 (S) - [ -1.927367400000001, -0.439292520000000, 0.000000000000000 ] - [ -0.503168520000000, -1.781978000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.299211232000000 ] - # 7 (S) - [ -1.927367400000001, 0.439292520000000, 0.000000000000000 ] - [ 0.503168520000000, -1.781978000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.299211232000000 ] - # 8 (S) - [ -1.927367400000001, 0.439292520000000, 0.000000000000000 ] - [ 0.503168520000000, -1.781978000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.299211232000000 ] - # 9 (Zn) - [ 1.450385180000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.283798560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.335969148000000 ] - # 10 (Zn) - [ 1.450385180000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.283798560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.335969148000000 ] dielectric_constant: - [ 4.273309770000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.121758210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.862110090000001 ] 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: - [ 0.0073637581372244, 0.0000000000000000, 0.0067657273146692 ] - [ -0.0073637581372244, 0.0000000000000000, -0.0067657273146692 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 19, 20, 21, 22 ] - atom: 2 pair_distance: 6.34791846 displacements: - [ 0.0073637581372244, 0.0000000000000000, 0.0067657273146692 ] - [ -0.0073637581372244, 0.0000000000000000, -0.0067657273146692 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 23, 24, 25, 26 ] - atom: 3 pair_distance: 5.83238674 displacements: - [ 0.0073637581372244, 0.0000000000000000, 0.0067657273146692 ] - [ -0.0073637581372244, 0.0000000000000000, -0.0067657273146692 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 27, 28, 29, 30 ] - atom: 4 pair_distance: 8.62048745 displacements: - [ 0.0073637581372244, 0.0000000000000000, 0.0067657273146692 ] - [ -0.0073637581372244, 0.0000000000000000, -0.0067657273146692 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 31, 32, 33, 34 ] - atom: 5 pair_distance: 3.97207301 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: [ 35, 36, 37, 38, 39, 40 ] - atom: 6 pair_distance: 6.36756177 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: [ 41, 42, 43, 44, 45, 46 ] - atom: 9 pair_distance: 3.98137620 displacements: - [ 0.0073637581372244, 0.0000000000000000, 0.0067657273146692 ] - [ -0.0073637581372244, 0.0000000000000000, -0.0067657273146692 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 47, 48, 49, 50 ] - atom: 10 pair_distance: 3.98137620 displacements: - [ 0.0073637581372244, 0.0000000000000000, 0.0067657273146692 ] - [ -0.0073637581372244, 0.0000000000000000, -0.0067657273146692 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 51, 52, 53, 54 ] - atom: 11 pair_distance: 7.06173431 displacements: - [ 0.0073637581372244, 0.0000000000000000, 0.0067657273146692 ] - [ -0.0073637581372244, 0.0000000000000000, -0.0067657273146692 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 55, 56, 57, 58 ] - atom: 12 pair_distance: 7.06173431 displacements: - [ 0.0073637581372244, 0.0000000000000000, 0.0067657273146692 ] - [ -0.0073637581372244, 0.0000000000000000, -0.0067657273146692 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 59, 60, 61, 62 ] - 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[ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 5549, 5550, 5551, 5552, 5553, 5554 ]displacement_pair_info: number_of_singles: 18 number_of_pairs: 5536 duplicated_supercell_ids: # 0 means perfect supercell - [ 2067, 131 ] - [ 2339, 132 ] - [ 2611, 133 ] - [ 2883, 134 ] - [ 3155, 135 ] - [ 3635, 136 ] - [ 2068, 403 ] - [ 2340, 404 ] - [ 2612, 405 ] - [ 2884, 406 ] - [ 3156, 407 ] - [ 3636, 408 ] - [ 2069, 675 ] - [ 2341, 676 ] - [ 2613, 677 ] - [ 2885, 678 ] - [ 3157, 679 ] - [ 3637, 680 ] - [ 2070, 947 ] - [ 2342, 948 ] - [ 2614, 949 ] - [ 2886, 950 ] - [ 3158, 951 ] - [ 3638, 952 ] - [ 2071, 1299 ] - [ 2343, 1300 ] - [ 2615, 1301 ] - [ 2887, 1302 ] - [ 3159, 1303 ] - [ 3639, 1304 ] - [ 2072, 1779 ] - [ 2344, 1780 ] - [ 2616, 1781 ] - [ 2888, 1782 ] - [ 3160, 1783 ] - [ 3640, 1784 ] - [ 4115, 243 ] - [ 4355, 244 ] - [ 4595, 245 ] - [ 4835, 246 ] - [ 5075, 247 ] - [ 5315, 248 ] - [ 4116, 515 ] - [ 4356, 516 ] - [ 4596, 517 ] - [ 4836, 518 ] - [ 5076, 519 ] - [ 5316, 520 ] - [ 4117, 787 ] - [ 4357, 788 ] - [ 4597, 789 ] - [ 4837, 790 ] - [ 5077, 791 ] - [ 5317, 792 ] - [ 4118, 1059 ] - [ 4358, 1060 ] - [ 4598, 1061 ] - [ 4838, 1062 ] - [ 5078, 1063 ] - [ 5318, 1064 ] - [ 4119, 1491 ] - [ 4359, 1492 ] - [ 4599, 1493 ] - [ 4839, 1494 ] - [ 5079, 1495 ] - [ 5319, 1496 ] - [ 4120, 1971 ] - [ 4360, 1972 ] - [ 4600, 1973 ] - [ 4840, 1974 ] - [ 5080, 1975 ] - [ 5320, 1976 ] - [ 4211, 2291 ] - [ 4451, 2292 ] - [ 4691, 2293 ] - [ 4931, 2294 ] - [ 5171, 2295 ] - [ 5411, 2296 ] - [ 4212, 2563 ] - [ 4452, 2564 ] - [ 4692, 2565 ] - [ 4932, 2566 ] - [ 5172, 2567 ] - [ 5412, 2568 ] - [ 4213, 2835 ] - [ 4453, 2836 ] - [ 4693, 2837 ] - [ 4933, 2838 ] - [ 5173, 2839 ] - [ 5413, 2840 ] - [ 4214, 3107 ] - [ 4454, 3108 ] - [ 4694, 3109 ] - [ 4934, 3110 ] - [ 5174, 3111 ] - [ 5414, 3112 ] - [ 4215, 3539 ] - [ 4455, 3540 ] - [ 4695, 3541 ] - [ 4935, 3542 ] - [ 5175, 3543 ] - [ 5415, 3544 ] - [ 4216, 4019 ] - [ 4456, 4020 ] - [ 4696, 4021 ] - [ 4936, 4022 ] - [ 5176, 4023 ] - [ 5416, 4024 ] - [ 838, 0 ] - [ 566, 0 ] - [ 837, 0 ] - [ 565, 0 ] - [ 1592, 0 ] - [ 1112, 0 ] - [ 1591, 0 ] - [ 1111, 0 ] - [ 2998, 0 ] - [ 2726, 0 ] - [ 2997, 0 ] - [ 2725, 0 ] - [ 3832, 0 ] - [ 3352, 0 ] - [ 3831, 0 ] - [ 3351, 0 ] - [ 5509, 0 ] - [ 5029, 0 ]