# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/564d502e-aff9-4b28-8e4f-fd7ed5ebc941/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 CsGaH4 / P4_2/nmc (137) / materials id 984550](https://mdr.nims.go.jp/datasets/b9459821-6701-4a28-bf61-a3b1e9c0fadc) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4_2/nmc" number: 137 Hall_symbol: "P 4n 2n -1n"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.378485340000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.378485340000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.557928880000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 - symbol: Ga # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 - symbol: Ga # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 - symbol: H # 5 coordinates: [ 0.000000000000000, 0.757996027334173, 0.878437798548704 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.000000000000000, 0.242003972665826, 0.878437798548704 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.757996027334173, 0.000000000000000, 0.121562201451296 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.242003972665826, 0.000000000000000, 0.121562201451296 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.257996027334173, 0.500000000000000, 0.378437798548704 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.742003972665827, 0.500000000000000, 0.378437798548704 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.500000000000000, 0.257996027334173, 0.621562201451296 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.500000000000000, 0.742003972665827, 0.621562201451296 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ 0.185925950669227, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.185925950669227, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.132311379992769 ] # c*unit_cell: lattice: - [ 5.378485340000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.378485340000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.557928880000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Ga # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.000000000000000, 0.757996027334173, 0.878437798548704 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.000000000000000, 0.242003972665826, 0.878437798548704 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.757996027334173, 0.000000000000000, 0.121562201451296 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.242003972665826, 0.000000000000000, 0.121562201451296 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.257996027334173, 0.500000000000000, 0.378437798548704 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.742003972665827, 0.500000000000000, 0.378437798548704 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.500000000000000, 0.257996027334173, 0.621562201451296 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.500000000000000, 0.742003972665827, 0.621562201451296 ] mass: 1.007940 reduced_to: 12supercell: lattice: - [ 10.756970680000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.756970680000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.115857760000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Ga # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: H # 33 coordinates: [ 0.000000000000000, 0.378998013667087, 0.439218899274352 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.500000000000000, 0.378998013667087, 0.439218899274352 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.000000000000000, 0.878998013667087, 0.439218899274352 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.500000000000000, 0.878998013667087, 0.439218899274352 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.000000000000000, 0.378998013667087, 0.939218899274352 ] mass: 1.007940 reduced_to: 33 - symbol: H # 38 coordinates: [ 0.500000000000000, 0.378998013667087, 0.939218899274352 ] mass: 1.007940 reduced_to: 33 - symbol: H # 39 coordinates: [ 0.000000000000000, 0.878998013667087, 0.939218899274352 ] mass: 1.007940 reduced_to: 33 - symbol: H # 40 coordinates: [ 0.500000000000000, 0.878998013667087, 0.939218899274352 ] mass: 1.007940 reduced_to: 33 - symbol: H # 41 coordinates: [ 0.000000000000000, 0.121001986332913, 0.439218899274352 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.500000000000000, 0.121001986332913, 0.439218899274352 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.000000000000000, 0.621001986332913, 0.439218899274352 ] mass: 1.007940 reduced_to: 41 - symbol: H # 44 coordinates: [ 0.500000000000000, 0.621001986332913, 0.439218899274352 ] mass: 1.007940 reduced_to: 41 - symbol: H # 45 coordinates: [ 0.000000000000000, 0.121001986332913, 0.939218899274352 ] mass: 1.007940 reduced_to: 41 - symbol: H # 46 coordinates: [ 0.500000000000000, 0.121001986332913, 0.939218899274352 ] mass: 1.007940 reduced_to: 41 - symbol: H # 47 coordinates: [ 0.000000000000000, 0.621001986332913, 0.939218899274352 ] mass: 1.007940 reduced_to: 41 - symbol: H # 48 coordinates: [ 0.500000000000000, 0.621001986332913, 0.939218899274352 ] mass: 1.007940 reduced_to: 41 - symbol: H # 49 coordinates: [ 0.378998013667087, 0.000000000000000, 0.060781100725648 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.878998013667087, 0.000000000000000, 0.060781100725648 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.378998013667087, 0.500000000000000, 0.060781100725648 ] mass: 1.007940 reduced_to: 49 - symbol: H # 52 coordinates: [ 0.878998013667087, 0.500000000000000, 0.060781100725648 ] mass: 1.007940 reduced_to: 49 - symbol: H # 53 coordinates: [ 0.378998013667087, 0.000000000000000, 0.560781100725648 ] mass: 1.007940 reduced_to: 49 - symbol: H # 54 coordinates: [ 0.878998013667087, 0.000000000000000, 0.560781100725648 ] mass: 1.007940 reduced_to: 49 - symbol: H # 55 coordinates: [ 0.378998013667087, 0.500000000000000, 0.560781100725648 ] mass: 1.007940 reduced_to: 49 - symbol: H # 56 coordinates: [ 0.878998013667087, 0.500000000000000, 0.560781100725648 ] mass: 1.007940 reduced_to: 49 - symbol: H # 57 coordinates: [ 0.121001986332913, 0.000000000000000, 0.060781100725648 ] mass: 1.007940 reduced_to: 57 - symbol: H # 58 coordinates: [ 0.621001986332913, 0.000000000000000, 0.060781100725648 ] mass: 1.007940 reduced_to: 57 - symbol: H # 59 coordinates: [ 0.121001986332913, 0.500000000000000, 0.060781100725648 ] mass: 1.007940 reduced_to: 57 - symbol: H # 60 coordinates: [ 0.621001986332913, 0.500000000000000, 0.060781100725648 ] mass: 1.007940 reduced_to: 57 - symbol: H # 61 coordinates: [ 0.121001986332913, 0.000000000000000, 0.560781100725648 ] mass: 1.007940 reduced_to: 57 - symbol: H # 62 coordinates: [ 0.621001986332913, 0.000000000000000, 0.560781100725648 ] mass: 1.007940 reduced_to: 57 - symbol: H # 63 coordinates: [ 0.121001986332913, 0.500000000000000, 0.560781100725648 ] mass: 1.007940 reduced_to: 57 - symbol: H # 64 coordinates: [ 0.621001986332913, 0.500000000000000, 0.560781100725648 ] mass: 1.007940 reduced_to: 57 - symbol: H # 65 coordinates: [ 0.128998013667086, 0.250000000000000, 0.189218899274352 ] mass: 1.007940 reduced_to: 65 - symbol: H # 66 coordinates: [ 0.628998013667087, 0.250000000000000, 0.189218899274352 ] mass: 1.007940 reduced_to: 65 - symbol: H # 67 coordinates: [ 0.128998013667086, 0.750000000000000, 0.189218899274352 ] mass: 1.007940 reduced_to: 65 - symbol: H # 68 coordinates: [ 0.628998013667087, 0.750000000000000, 0.189218899274352 ] mass: 1.007940 reduced_to: 65 - symbol: H # 69 coordinates: [ 0.128998013667086, 0.250000000000000, 0.689218899274352 ] mass: 1.007940 reduced_to: 65 - symbol: H # 70 coordinates: [ 0.628998013667087, 0.250000000000000, 0.689218899274352 ] mass: 1.007940 reduced_to: 65 - symbol: H # 71 coordinates: [ 0.128998013667086, 0.750000000000000, 0.689218899274352 ] mass: 1.007940 reduced_to: 65 - symbol: H # 72 coordinates: [ 0.628998013667087, 0.750000000000000, 0.689218899274352 ] mass: 1.007940 reduced_to: 65 - symbol: H # 73 coordinates: [ 0.371001986332913, 0.250000000000000, 0.189218899274352 ] mass: 1.007940 reduced_to: 73 - symbol: H # 74 coordinates: [ 0.871001986332913, 0.250000000000000, 0.189218899274352 ] mass: 1.007940 reduced_to: 73 - symbol: H # 75 coordinates: [ 0.371001986332913, 0.750000000000000, 0.189218899274352 ] mass: 1.007940 reduced_to: 73 - symbol: H # 76 coordinates: [ 0.871001986332913, 0.750000000000000, 0.189218899274352 ] mass: 1.007940 reduced_to: 73 - symbol: H # 77 coordinates: [ 0.371001986332913, 0.250000000000000, 0.689218899274352 ] mass: 1.007940 reduced_to: 73 - symbol: H # 78 coordinates: [ 0.871001986332913, 0.250000000000000, 0.689218899274352 ] mass: 1.007940 reduced_to: 73 - symbol: H # 79 coordinates: [ 0.371001986332913, 0.750000000000000, 0.689218899274352 ] mass: 1.007940 reduced_to: 73 - symbol: H # 80 coordinates: [ 0.871001986332913, 0.750000000000000, 0.689218899274352 ] mass: 1.007940 reduced_to: 73 - symbol: H # 81 coordinates: [ 0.250000000000000, 0.128998013667086, 0.310781100725648 ] mass: 1.007940 reduced_to: 81 - symbol: H # 82 coordinates: [ 0.750000000000000, 0.128998013667086, 0.310781100725648 ] mass: 1.007940 reduced_to: 81 - symbol: H # 83 coordinates: [ 0.250000000000000, 0.628998013667087, 0.310781100725648 ] mass: 1.007940 reduced_to: 81 - symbol: H # 84 coordinates: [ 0.750000000000000, 0.628998013667087, 0.310781100725648 ] mass: 1.007940 reduced_to: 81 - symbol: H # 85 coordinates: [ 0.250000000000000, 0.128998013667086, 0.810781100725648 ] mass: 1.007940 reduced_to: 81 - symbol: H # 86 coordinates: [ 0.750000000000000, 0.128998013667086, 0.810781100725648 ] mass: 1.007940 reduced_to: 81 - symbol: H # 87 coordinates: [ 0.250000000000000, 0.628998013667087, 0.810781100725648 ] mass: 1.007940 reduced_to: 81 - symbol: H # 88 coordinates: [ 0.750000000000000, 0.628998013667087, 0.810781100725648 ] mass: 1.007940 reduced_to: 81 - symbol: H # 89 coordinates: [ 0.250000000000000, 0.371001986332913, 0.310781100725648 ] mass: 1.007940 reduced_to: 89 - symbol: H # 90 coordinates: [ 0.750000000000000, 0.371001986332913, 0.310781100725648 ] mass: 1.007940 reduced_to: 89 - symbol: H # 91 coordinates: [ 0.250000000000000, 0.871001986332913, 0.310781100725648 ] mass: 1.007940 reduced_to: 89 - symbol: H # 92 coordinates: [ 0.750000000000000, 0.871001986332913, 0.310781100725648 ] mass: 1.007940 reduced_to: 89 - symbol: H # 93 coordinates: [ 0.250000000000000, 0.371001986332913, 0.810781100725648 ] mass: 1.007940 reduced_to: 89 - symbol: H # 94 coordinates: [ 0.750000000000000, 0.371001986332913, 0.810781100725648 ] mass: 1.007940 reduced_to: 89 - symbol: H # 95 coordinates: [ 0.250000000000000, 0.871001986332913, 0.810781100725648 ] mass: 1.007940 reduced_to: 89 - symbol: H # 96 coordinates: [ 0.750000000000000, 0.871001986332913, 0.810781100725648 ] mass: 1.007940 reduced_to: 89nac: born_effective_charge: - # 1 (Cs) - [ 1.208172440000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.208172440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.203965973333333 ] - # 2 (Cs) - [ 1.208172440000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.208172440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.203965973333333 ] - # 3 (Ga) - [ 1.061355640000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.061355640000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.041527413333334 ] - # 4 (Ga) - [ 1.061355640000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.061355640000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.041527413333334 ] - # 5 (H) - [ -0.454158400000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.680605640000000, -0.174400510000000 ] - [ 0.000000000000000, -0.152023680000000, -0.561373346666667 ] - # 6 (H) - [ -0.454158400000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.680605640000000, 0.174400510000000 ] - [ 0.000000000000000, 0.152023680000000, -0.561373346666667 ] - # 7 (H) - [ -0.680605640000000, 0.000000000000000, 0.174400510000000 ] - [ 0.000000000000000, -0.454158400000000, 0.000000000000000 ] - [ 0.152023680000000, 0.000000000000000, -0.561373346666667 ] - # 8 (H) - [ -0.680605640000000, 0.000000000000000, -0.174400510000000 ] - [ 0.000000000000000, -0.454158400000000, 0.000000000000000 ] - [ -0.152023680000000, 0.000000000000000, -0.561373346666667 ] - # 9 (H) - [ -0.680605640000000, 0.000000000000000, -0.174400510000000 ] - [ 0.000000000000000, -0.454158400000000, 0.000000000000000 ] - [ -0.152023680000000, 0.000000000000000, -0.561373346666667 ] - # 10 (H) - [ -0.680605640000000, 0.000000000000000, 0.174400510000000 ] - [ 0.000000000000000, -0.454158400000000, 0.000000000000000 ] - [ 0.152023680000000, 0.000000000000000, -0.561373346666667 ] - # 11 (H) - [ -0.454158400000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.680605640000000, 0.174400510000000 ] - [ 0.000000000000000, 0.152023680000000, -0.561373346666667 ] - # 12 (H) - [ -0.454158400000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.680605640000000, -0.174400510000000 ] - [ 0.000000000000000, -0.152023680000000, -0.561373346666667 ] dielectric_constant: - [ 2.883863980000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.883863980000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.829824780000000 ] 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 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 15, 16, 17, 18 ] - atom: 2 pair_distance: 5.37848534 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: [ 19, 20, 21, 22 ] - atom: 3 pair_distance: 5.37848534 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: [ 23, 24, 25, 26 ] - atom: 4 pair_distance: 7.60632691 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: [ 27, 28, 29, 30 ] - atom: 5 pair_distance: 7.55792888 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: 6 pair_distance: 9.27633513 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: [ 35, 36, 37, 38 ] - atom: 7 pair_distance: 9.27633513 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - 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[ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 4387, 4388, 4389, 4390, 4391, 4392 ] - atom: 95 pair_distance: 8.17234069 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: [ 4393, 4394, 4395, 4396, 4397, 4398 ]displacement_pair_info: number_of_singles: 14 number_of_pairs: 4384 duplicated_supercell_ids: # 0 means perfect supercell - [ 991, 71 ] - [ 1311, 72 ] - [ 1631, 75 ] - [ 1799, 76 ] - [ 992, 391 ] - [ 1312, 392 ] - [ 1632, 395 ] - [ 1800, 396 ] - [ 995, 683 ] - [ 1315, 684 ] - [ 1635, 687 ] - [ 1803, 688 ] - [ 996, 851 ] - [ 1316, 852 ] - [ 1636, 855 ] - [ 1804, 856 ] - [ 1967, 127 ] - [ 2543, 128 ] - [ 3119, 129 ] - [ 3439, 130 ] - [ 3759, 131 ] - [ 4079, 132 ] - [ 1968, 447 ] - [ 2544, 448 ] - [ 3120, 449 ] - [ 3440, 450 ] - [ 3760, 451 ] - [ 4080, 452 ] - [ 1971, 711 ] - [ 2547, 712 ] - [ 3123, 713 ] - [ 3443, 714 ] - [ 3763, 715 ] - [ 4083, 716 ] - [ 1972, 879 ] - [ 2548, 880 ] - [ 3124, 881 ] - [ 3444, 882 ] - [ 3764, 883 ] - [ 4084, 884 ] - [ 2063, 1103 ] - [ 2639, 1104 ] - [ 2064, 1423 ] - [ 2640, 1424 ] - [ 3817, 1689 ] - [ 4137, 1690 ] - [ 3818, 1857 ] - [ 4138, 1858 ] - [ 2736, 0 ] - [ 2160, 0 ] - [ 2735, 0 ] - [ 2159, 0 ] - [ 4194, 0 ] - [ 3874, 0 ] - [ 4193, 0 ] - [ 3873, 0 ]