# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/3afef8de-11f7-4d99-9fc5-70d43a6dd9c3/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 Ba6Mg7H26 / Immm (71) / materials id 697671](https://mdr.nims.go.jp/datasets/27c1cd03-1c1c-41ab-8b35-b596e3af2234) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Immm" number: 71 Hall_symbol: "-I 2 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, 1 ]primitive_cell: lattice: - 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symbol: H # 51 coordinates: [ 0.500000000000000, 0.500000000000000, 0.869246550318107 ] mass: 1.007940 reduced_to: 51 - symbol: H # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.130753449681893 ] mass: 1.007940 reduced_to: 52 - symbol: H # 53 coordinates: [ 0.766279154617790, 0.113227730241525, 0.246559222614886 ] mass: 1.007940 reduced_to: 27 - symbol: H # 54 coordinates: [ 0.766279154617790, 0.886772269758475, 0.753440777385114 ] mass: 1.007940 reduced_to: 28 - symbol: H # 55 coordinates: [ 0.233720845382210, 0.113227730241525, 0.753440777385114 ] mass: 1.007940 reduced_to: 29 - symbol: H # 56 coordinates: [ 0.233720845382210, 0.886772269758475, 0.246559222614886 ] mass: 1.007940 reduced_to: 30 - symbol: H # 57 coordinates: [ 0.233720845382210, 0.886772269758475, 0.753440777385114 ] mass: 1.007940 reduced_to: 31 - symbol: H # 58 coordinates: [ 0.233720845382210, 0.113227730241525, 0.246559222614886 ] mass: 1.007940 reduced_to: 32 - symbol: H # 59 coordinates: [ 0.766279154617790, 0.886772269758475, 0.246559222614886 ] mass: 1.007940 reduced_to: 33 - symbol: H # 60 coordinates: [ 0.766279154617790, 0.113227730241525, 0.753440777385114 ] mass: 1.007940 reduced_to: 34 - symbol: H # 61 coordinates: [ 0.252014386144542, 0.884771048853784, 0.500000000000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 62 coordinates: [ 0.252014386144542, 0.115228951146216, 0.500000000000000 ] mass: 1.007940 reduced_to: 36 - symbol: H # 63 coordinates: [ 0.747985613855458, 0.884771048853784, 0.500000000000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 64 coordinates: [ 0.747985613855458, 0.115228951146216, 0.500000000000000 ] mass: 1.007940 reduced_to: 38 - symbol: H # 65 coordinates: [ 0.227882647914987, 0.663209630659773, 0.500000000000000 ] mass: 1.007940 reduced_to: 39 - symbol: H # 66 coordinates: [ 0.227882647914987, 0.336790369340227, 0.500000000000000 ] mass: 1.007940 reduced_to: 40 - symbol: H # 67 coordinates: [ 0.772117352085013, 0.663209630659773, 0.500000000000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 68 coordinates: [ 0.772117352085013, 0.336790369340227, 0.500000000000000 ] mass: 1.007940 reduced_to: 42 - symbol: H # 69 coordinates: [ 0.500000000000000, 0.773395584542258, 0.629571299534610 ] mass: 1.007940 reduced_to: 43 - symbol: H # 70 coordinates: [ 0.500000000000000, 0.226604415457742, 0.370428700465390 ] mass: 1.007940 reduced_to: 44 - symbol: H # 71 coordinates: [ 0.500000000000000, 0.773395584542258, 0.370428700465390 ] mass: 1.007940 reduced_to: 45 - symbol: H # 72 coordinates: [ 0.500000000000000, 0.226604415457742, 0.629571299534610 ] mass: 1.007940 reduced_to: 46 - symbol: H # 73 coordinates: [ 0.500000000000000, 0.000000000000000, 0.092437946793581 ] mass: 1.007940 reduced_to: 47 - symbol: H # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.907562053206419 ] mass: 1.007940 reduced_to: 48 - symbol: H # 75 coordinates: [ 0.000000000000000, 0.000000000000000, 0.086526728182099 ] mass: 1.007940 reduced_to: 49 - symbol: H # 76 coordinates: [ 0.000000000000000, 0.000000000000000, 0.913473271817901 ] mass: 1.007940 reduced_to: 50 - symbol: H # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.369246550318107 ] mass: 1.007940 reduced_to: 51 - symbol: H # 78 coordinates: [ 0.000000000000000, 0.000000000000000, 0.630753449681893 ] mass: 1.007940 reduced_to: 52nac: born_effective_charge: - # 1 (Ba) - [ 2.493295360256410, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.435925200256409, -0.043361710000000 ] - [ 0.000000000000000, -0.000970180000000, 2.501614840769231 ] - # 2 (Ba) - [ 2.493295360256410, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.435925200256409, -0.043361710000000 ] - [ 0.000000000000000, -0.000970180000000, 2.501614840769231 ] - # 3 (Ba) - [ 2.493295360256410, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.435925200256409, 0.043361710000000 ] - [ 0.000000000000000, 0.000970180000000, 2.501614840769231 ] - # 4 (Ba) - [ 2.493295360256410, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.435925200256409, 0.043361710000000 ] - [ 0.000000000000000, 0.000970180000000, 2.501614840769231 ] - # 5 (Ba) - [ 2.463856270256410, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.117452790256410, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.058609580769231 ] - # 6 (Ba) - [ 2.463856270256410, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.117452790256410, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.058609580769231 ] - # 7 (Mg) - [ 1.897257430256410, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.810184510256409, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.067934680769231 ] - # 8 (Mg) - [ 1.897257430256410, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.810184510256409, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.067934680769231 ] - # 9 (Mg) - [ 1.850955210256410, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.810514150256409, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.666177180769230 ] - # 10 (Mg) - [ 1.850955210256410, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.810514150256409, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.666177180769230 ] - # 11 (Mg) - [ 1.954253660256410, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.907394980256409, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.563529590769231 ] - # 12 (Mg) - [ 1.954253660256410, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.907394980256409, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.563529590769231 ] - # 13 (Mg) - [ 1.931021770256411, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.531090530256410, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.665840270769231 ] - # 14 (H) - [ -1.022430719743589, 0.027293090000000, 0.005675620000000 ] - [ 0.019684990000000, -1.037468509743591, 0.100589130000000 ] - [ -0.060686840000000, 0.098584750000000, -0.999350689230769 ] - # 15 (H) - [ -1.022430719743589, -0.027293090000000, -0.005675620000000 ] - [ -0.019684990000000, -1.037468509743591, 0.100589130000000 ] - [ 0.060686840000000, 0.098584750000000, -0.999350689230769 ] - # 16 (H) - [ -1.022430719743589, -0.027293090000000, 0.005675620000000 ] - [ -0.019684990000000, -1.037468509743591, -0.100589130000000 ] - [ -0.060686840000000, -0.098584750000000, -0.999350689230769 ] - # 17 (H) - [ -1.022430719743589, 0.027293090000000, -0.005675620000000 ] - [ 0.019684990000000, -1.037468509743591, -0.100589130000000 ] - [ 0.060686840000000, -0.098584750000000, -0.999350689230769 ] - # 18 (H) - [ -1.022430719743589, 0.027293090000000, 0.005675620000000 ] - [ 0.019684990000000, -1.037468509743591, 0.100589130000000 ] - [ -0.060686840000000, 0.098584750000000, -0.999350689230769 ] - # 19 (H) - [ -1.022430719743589, -0.027293090000000, -0.005675620000000 ] - [ -0.019684990000000, -1.037468509743591, 0.100589130000000 ] - [ 0.060686840000000, 0.098584750000000, -0.999350689230769 ] - # 20 (H) - [ -1.022430719743589, -0.027293090000000, 0.005675620000000 ] - [ -0.019684990000000, -1.037468509743591, -0.100589130000000 ] - [ -0.060686840000000, -0.098584750000000, -0.999350689230769 ] - # 21 (H) - [ -1.022430719743589, 0.027293090000000, -0.005675620000000 ] - [ 0.019684990000000, -1.037468509743591, -0.100589130000000 ] - [ 0.060686840000000, -0.098584750000000, -0.999350689230769 ] - # 22 (H) - [ -1.222330459743590, 0.042763550000000, 0.000000000000000 ] - [ 0.051515340000000, -1.074532089743590, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.039598309230769 ] - # 23 (H) - [ -1.222330459743590, -0.042763550000000, 0.000000000000000 ] - [ -0.051515340000000, -1.074532089743590, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.039598309230769 ] - # 24 (H) - [ -1.222330459743590, -0.042763550000000, 0.000000000000000 ] - [ -0.051515340000000, -1.074532089743590, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.039598309230769 ] - # 25 (H) - [ -1.222330459743590, 0.042763550000000, 0.000000000000000 ] - [ 0.051515340000000, -1.074532089743590, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.039598309230769 ] - # 26 (H) - [ -0.923446749743590, -0.034685270000000, 0.000000000000000 ] - [ -0.046753880000000, -1.106733899743590, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.917365359230769 ] - # 27 (H) - [ -0.923446749743590, 0.034685270000000, 0.000000000000000 ] - [ 0.046753880000000, -1.106733899743590, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.917365359230769 ] - # 28 (H) - [ -0.923446749743590, 0.034685270000000, 0.000000000000000 ] - [ 0.046753880000000, -1.106733899743590, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.917365359230769 ] - # 29 (H) - [ -0.923446749743590, -0.034685270000000, 0.000000000000000 ] - [ -0.046753880000000, -1.106733899743590, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.917365359230769 ] - # 30 (H) - [ -1.313980959743590, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.969094349743591, -0.000704590000000 ] - [ 0.000000000000000, 0.010323060000000, -1.021209349230769 ] - # 31 (H) - [ -1.313980959743590, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.969094349743591, -0.000704590000000 ] - [ 0.000000000000000, 0.010323060000000, -1.021209349230769 ] - # 32 (H) - [ -1.313980959743590, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.969094349743591, 0.000704590000000 ] - [ 0.000000000000000, -0.010323060000000, -1.021209349230769 ] - # 33 (H) - [ -1.313980959743590, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.969094349743591, 0.000704590000000 ] - [ 0.000000000000000, -0.010323060000000, -1.021209349230769 ] - # 34 (H) - [ -0.891446559743590, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.084869109743590, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.963683399230769 ] - # 35 (H) - [ -0.891446559743590, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.084869109743590, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.963683399230769 ] - # 36 (H) - [ -0.929395159743590, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.772752589743590, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.200967729230769 ] - # 37 (H) - [ -0.929395159743590, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.772752589743590, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.200967729230769 ] - # 38 (H) - [ -1.288343239743590, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.974725679743591, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.074000929230769 ] - # 39 (H) - [ -1.288343239743590, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.974725679743591, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.074000929230769 ] dielectric_constant: - [ 5.398800549999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.865051800000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.839230590000000 ] 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: - [ 0.0100000000000000, 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: [ 79, 80, 81, 82, 83, 84 ] - atom: 2 pair_distance: 7.16000266 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: [ 85, 86, 87, 88, 89, 90 ] - atom: 3 pair_distance: 4.35228296 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: [ 91, 92, 93, 94, 95, 96 ] - atom: 4 pair_distance: 5.68535585 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: [ 97, 98, 99, 100, 101, 102 ] - atom: 5 pair_distance: 4.18794404 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: [ 103, 104, 105, 106, 107, 108 ] - atom: 6 pair_distance: 5.99276832 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: [ 109, 110, 111, 112, 113, 114 ] - atom: 7 pair_distance: 9.86426090 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: [ 115, 116, 117, 118, 119, 120 ] - atom: 8 pair_distance: 4.17135663 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: [ 121, 122, 123, 124, 125, 126 ] - atom: 9 pair_distance: 7.21613719 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: [ 127, 128, 129, 130, 131, 132 ] - atom: 10 pair_distance: 7.91398909 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: [ 133, 134, 135, 136, 137, 138 ] - atom: 11 pair_distance: 7.84059832 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: [ 139, 140, 141, 142, 143, 144 ] - atom: 12 pair_distance: 4.19525764 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: [ 145, 146, 147, 148, 149, 150 ] - atom: 13 pair_distance: 3.63221475 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: [ 151, 152, 153, 154, 155, 156 ] - atom: 14 pair_distance: 7.02241195 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: [ 157, 158, 159, 160, 161, 162 ] - atom: 15 pair_distance: 6.88553576 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: [ 163, 164, 165, 166, 167, 168 ] - atom: 16 pair_distance: 3.60633489 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: [ 169, 170, 171, 172, 173, 174 ] - atom: 17 pair_distance: 3.84425627 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: [ 175, 176, 177, 178, 179, 180 ] - atom: 18 pair_distance: 3.84425627 displacements: - 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[ 0.0043790771426757, 0.0089901992958163, 0.0000000000000000 ] - [ -0.0043790771426757, -0.0089901992958163, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 21203, 21204, 21205, 21206 ] - atom: 70 pair_distance: 8.02959737 displacements: - [ 0.0043790771426757, 0.0089901992958163, 0.0000000000000000 ] - [ -0.0043790771426757, -0.0089901992958163, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 21207, 21208, 21209, 21210 ] - atom: 73 pair_distance: 6.74871472 displacements: - [ 0.0029094302399444, 0.0059730296686194, 0.0074738298252428 ] - [ -0.0029094302399444, -0.0059730296686194, -0.0074738298252428 ] displacement_ids: [ 21211, 21212 ] - atom: 74 pair_distance: 5.91897573 displacements: - [ 0.0029094302399444, 0.0059730296686194, 0.0074738298252428 ] - [ -0.0029094302399444, -0.0059730296686194, -0.0074738298252428 ] displacement_ids: [ 21213, 21214 ] - atom: 75 pair_distance: 7.29490394 displacements: - [ 0.0029094302399444, 0.0059730296686194, 0.0074738298252428 ] - [ -0.0029094302399444, -0.0059730296686194, -0.0074738298252428 ] displacement_ids: [ 21215, 21216 ] - atom: 76 pair_distance: 6.58611388 displacements: - [ 0.0029094302399444, 0.0059730296686194, 0.0074738298252428 ] - [ -0.0029094302399444, -0.0059730296686194, -0.0074738298252428 ] displacement_ids: [ 21217, 21218 ] - atom: 77 pair_distance: 9.86426090 displacements: - [ 0.0029094302399444, 0.0059730296686194, 0.0074738298252428 ] - [ -0.0029094302399444, -0.0059730296686194, -0.0074738298252428 ] displacement_ids: [ 21219, 21220 ] - atom: 78 pair_distance: 7.43757928 displacements: - [ 0.0029094302399444, 0.0059730296686194, 0.0074738298252428 ] - [ -0.0029094302399444, -0.0059730296686194, -0.0074738298252428 ] displacement_ids: [ 21221, 21222 ]displacement_pair_info: number_of_singles: 78 number_of_pairs: 21144 duplicated_supercell_ids: # 0 means perfect supercell - 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[ 15595, 332 ] - [ 15128, 799 ] - [ 15596, 800 ] - [ 16617, 1717 ] - [ 16893, 1718 ] - [ 16618, 1993 ] - [ 16894, 1994 ] - [ 17167, 355 ] - [ 17427, 356 ] - [ 17168, 823 ] - [ 17428, 824 ] - [ 18241, 1733 ] - [ 18381, 1734 ] - [ 18242, 2009 ] - [ 18382, 2010 ] - [ 18519, 367 ] - [ 18779, 368 ] - [ 18520, 835 ] - [ 18780, 836 ] - [ 19593, 1741 ] - [ 19733, 1742 ] - [ 19594, 2017 ] - [ 19734, 2018 ] - [ 19871, 379 ] - [ 20131, 380 ] - [ 19872, 847 ] - [ 20132, 848 ] - [ 20945, 1749 ] - [ 21085, 1750 ] - [ 20946, 2025 ] - [ 21086, 2026 ] - [ 4835, 2167 ] - [ 5095, 2168 ] - [ 4836, 2427 ] - [ 5096, 2428 ] - [ 5657, 3221 ] - [ 5933, 3222 ] - [ 5658, 3361 ] - [ 5934, 3362 ] - [ 6485, 2705 ] - [ 6745, 2706 ] - [ 6486, 2981 ] - [ 6746, 2982 ] - [ 7005, 3225 ] - [ 7265, 3226 ] - [ 7006, 3365 ] - [ 7266, 3366 ] - [ 8391, 2211 ] - [ 8859, 2212 ] - [ 9327, 2213 ] - [ 9795, 2214 ] - [ 10263, 2215 ] - [ 10731, 2216 ] - [ 8392, 2471 ] - [ 8860, 2472 ] - [ 9328, 2473 ] - [ 9796, 2474 ] - [ 10264, 2475 ] - 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[ 13785, 11825 ] - [ 14045, 11826 ] - [ 13786, 12085 ] - [ 14046, 12086 ] - [ 14399, 12447 ] - [ 14867, 12448 ] - [ 14400, 12915 ] - [ 14868, 12916 ] - [ 15331, 11319 ] - [ 15799, 11320 ] - [ 16187, 11321 ] - [ 16463, 11322 ] - [ 16739, 11323 ] - [ 17015, 11324 ] - [ 15332, 11579 ] - [ 15800, 11580 ] - [ 16188, 11581 ] - [ 16464, 11582 ] - [ 16740, 11583 ] - [ 17016, 11584 ] - [ 15333, 11839 ] - [ 15801, 11840 ] - [ 16189, 11841 ] - [ 16465, 11842 ] - [ 16741, 11843 ] - [ 17017, 11844 ] - [ 15334, 12099 ] - [ 15802, 12100 ] - [ 16190, 12101 ] - [ 16466, 12102 ] - [ 16742, 12103 ] - [ 17018, 12104 ] - [ 15335, 12467 ] - [ 15803, 12468 ] - [ 16191, 12469 ] - [ 16467, 12470 ] - [ 16743, 12471 ] - [ 17019, 12472 ] - [ 15336, 12935 ] - [ 15804, 12936 ] - [ 16192, 12937 ] - [ 16468, 12938 ] - [ 16744, 12939 ] - [ 17020, 12940 ] - [ 17283, 11331 ] - [ 17543, 11332 ] - [ 17811, 11333 ] - [ 18087, 11334 ] - [ 18303, 11335 ] - [ 18443, 11336 ] - [ 17284, 11591 ] - [ 17544, 11592 ] - [ 17812, 11593 ] - 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