# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/2e26673a-9382-4b69-b41e-213ffc3bfe19/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 SnHg7(P2Br3)2 / P2_13 (198) / materials id 570135](https://mdr.nims.go.jp/datasets/fdc44867-2a10-4b06-886e-52165e2cb613) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P2_13" number: 198 Hall_symbol: "P 2ac 2ab 3"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Hg # 9 coordinates: [ 0.247635209999996, 0.433951249999994, 0.497015160000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 10 coordinates: [ 0.102121850000014, 0.079458049999997, 0.324757529999998 ] mass: 200.590000 reduced_to: 10 - symbol: Hg # 11 coordinates: [ 0.252364790000004, 0.566048750000006, 0.997015160000000 ] mass: 200.590000 reduced_to: 11 - symbol: Hg # 12 coordinates: [ 0.497015160000000, 0.247635209999996, 0.433951249999994 ] mass: 200.590000 reduced_to: 12 - symbol: Hg # 13 coordinates: [ 0.433951249999994, 0.497015160000000, 0.247635209999996 ] mass: 200.590000 reduced_to: 13 - symbol: Hg # 14 coordinates: [ 0.542574660000000, 0.457425340000000, 0.957425340000000 ] mass: 200.590000 reduced_to: 14 - symbol: Hg # 15 coordinates: [ 0.933951249999994, 0.002984840000000, 0.752364790000004 ] mass: 200.590000 reduced_to: 15 - symbol: Hg # 16 coordinates: [ 0.066048750000006, 0.502984840000000, 0.747635209999996 ] mass: 200.590000 reduced_to: 16 - symbol: Hg # 17 coordinates: [ 0.920541950000003, 0.824757529999998, 0.397878149999987 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 18 coordinates: [ 0.824757529999998, 0.397878149999987, 0.920541950000003 ] mass: 200.590000 reduced_to: 18 - symbol: Hg # 19 coordinates: [ 0.502984840000000, 0.747635209999996, 0.066048750000006 ] mass: 200.590000 reduced_to: 19 - symbol: Hg # 20 coordinates: [ 0.897878149999986, 0.579458049999997, 0.175242470000002 ] mass: 200.590000 reduced_to: 20 - symbol: Hg # 21 coordinates: [ 0.675242470000002, 0.602121850000014, 0.420541950000003 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 22 coordinates: [ 0.566048750000006, 0.997015160000000, 0.252364790000004 ] mass: 200.590000 reduced_to: 22 - symbol: Hg # 23 coordinates: [ 0.324757529999998, 0.102121850000014, 0.079458049999997 ] mass: 200.590000 reduced_to: 23 - symbol: Hg # 24 coordinates: [ 0.602121850000014, 0.420541950000003, 0.675242470000002 ] mass: 200.590000 reduced_to: 24 - symbol: Hg # 25 coordinates: [ 0.579458049999997, 0.175242470000002, 0.897878149999986 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 26 coordinates: [ 0.957425340000000, 0.542574660000000, 0.457425340000000 ] mass: 200.590000 reduced_to: 26 - symbol: Hg # 27 coordinates: [ 0.997015160000000, 0.252364790000004, 0.566048750000006 ] mass: 200.590000 reduced_to: 27 - symbol: Hg # 28 coordinates: [ 0.079458049999997, 0.324757529999998, 0.102121850000014 ] mass: 200.590000 reduced_to: 28 - symbol: Hg # 29 coordinates: [ 0.457425340000000, 0.957425340000000, 0.542574660000000 ] mass: 200.590000 reduced_to: 29 - symbol: Hg # 30 coordinates: [ 0.002984840000000, 0.752364790000004, 0.933951249999994 ] mass: 200.590000 reduced_to: 30 - symbol: Hg # 31 coordinates: [ 0.397878149999987, 0.920541950000003, 0.824757529999998 ] mass: 200.590000 reduced_to: 31 - symbol: Hg # 32 coordinates: [ 0.420541950000003, 0.675242470000002, 0.602121850000014 ] mass: 200.590000 reduced_to: 32 - symbol: P # 33 coordinates: [ 0.652802649999997, 0.347197350000003, 0.847197350000003 ] mass: 30.973762 reduced_to: 33 - symbol: P # 34 coordinates: [ 0.847197350000003, 0.652802649999997, 0.347197350000003 ] mass: 30.973762 reduced_to: 34 - symbol: P # 35 coordinates: [ 0.432426360000000, 0.567573640000000, 0.067573640000000 ] mass: 30.973762 reduced_to: 35 - symbol: P # 36 coordinates: [ 0.067573640000000, 0.432426360000000, 0.567573640000000 ] mass: 30.973762 reduced_to: 36 - symbol: P # 37 coordinates: [ 0.530872419999999, 0.530872419999999, 0.530872419999999 ] mass: 30.973762 reduced_to: 37 - symbol: P # 38 coordinates: [ 0.152802649999997, 0.152802649999997, 0.152802649999997 ] mass: 30.973762 reduced_to: 38 - symbol: P # 39 coordinates: [ 0.932426360000000, 0.932426360000000, 0.932426360000000 ] mass: 30.973762 reduced_to: 39 - symbol: P # 40 coordinates: [ 0.969127580000001, 0.469127580000001, 0.030872419999999 ] mass: 30.973762 reduced_to: 40 - symbol: P # 41 coordinates: [ 0.030872419999999, 0.969127580000001, 0.469127580000001 ] mass: 30.973762 reduced_to: 41 - symbol: P # 42 coordinates: [ 0.430071579999998, 0.430071579999998, 0.430071579999998 ] mass: 30.973762 reduced_to: 42 - symbol: P # 43 coordinates: [ 0.569928420000002, 0.930071579999998, 0.069928420000002 ] mass: 30.973762 reduced_to: 43 - symbol: P # 44 coordinates: [ 0.347197350000003, 0.847197350000003, 0.652802649999997 ] mass: 30.973762 reduced_to: 44 - symbol: P # 45 coordinates: [ 0.567573640000000, 0.067573640000000, 0.432426360000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 46 coordinates: [ 0.469127580000001, 0.030872419999999, 0.969127580000001 ] mass: 30.973762 reduced_to: 46 - symbol: P # 47 coordinates: [ 0.930071579999998, 0.069928420000002, 0.569928420000002 ] mass: 30.973762 reduced_to: 47 - symbol: P # 48 coordinates: [ 0.069928420000002, 0.569928420000002, 0.930071579999998 ] mass: 30.973762 reduced_to: 48 - symbol: Br # 49 coordinates: [ 0.309891419999996, 0.946126599999975, 0.299921270000003 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.816416520000002, 0.988368240000008, 0.263694490000002 ] mass: 79.904000 reduced_to: 50 - symbol: Br # 51 coordinates: [ 0.700078729999997, 0.809891419999996, 0.553873400000025 ] mass: 79.904000 reduced_to: 51 - symbol: Br # 52 coordinates: [ 0.763694490000002, 0.683583479999998, 0.011631759999992 ] mass: 79.904000 reduced_to: 52 - symbol: Br # 53 coordinates: [ 0.446126599999975, 0.200078729999997, 0.690108580000004 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 54 coordinates: [ 0.736305509999998, 0.316416520000002, 0.511631759999992 ] mass: 79.904000 reduced_to: 54 - symbol: Br # 55 coordinates: [ 0.809891419999996, 0.553873400000025, 0.700078729999997 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 56 coordinates: [ 0.511631759999992, 0.736305509999998, 0.316416520000002 ] mass: 79.904000 reduced_to: 56 - symbol: Br # 57 coordinates: [ 0.200078729999997, 0.690108580000004, 0.446126599999975 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.236305509999998, 0.183583479999998, 0.488368240000008 ] mass: 79.904000 reduced_to: 58 - symbol: Br # 59 coordinates: [ 0.011631759999992, 0.763694490000002, 0.683583479999998 ] mass: 79.904000 reduced_to: 59 - symbol: Br # 60 coordinates: [ 0.799921270000003, 0.190108580000004, 0.053873400000025 ] mass: 79.904000 reduced_to: 60 - symbol: Br # 61 coordinates: [ 0.053873400000025, 0.799921270000003, 0.190108580000004 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.988368240000008, 0.263694490000002, 0.816416520000002 ] mass: 79.904000 reduced_to: 62 - symbol: Br # 63 coordinates: [ 0.553873400000025, 0.700078729999997, 0.809891419999996 ] mass: 79.904000 reduced_to: 63 - symbol: Br # 64 coordinates: [ 0.183583479999998, 0.488368240000008, 0.236305509999998 ] mass: 79.904000 reduced_to: 64 - symbol: Br # 65 coordinates: [ 0.299921270000003, 0.309891419999996, 0.946126599999975 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 66 coordinates: [ 0.946126599999975, 0.299921270000003, 0.309891419999996 ] mass: 79.904000 reduced_to: 66 - symbol: Br # 67 coordinates: [ 0.690108580000004, 0.446126599999975, 0.200078729999997 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 68 coordinates: [ 0.316416520000002, 0.511631759999992, 0.736305509999998 ] mass: 79.904000 reduced_to: 68 - symbol: Br # 69 coordinates: [ 0.263694490000002, 0.816416520000002, 0.988368240000008 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 70 coordinates: [ 0.683583479999998, 0.011631759999992, 0.763694490000002 ] mass: 79.904000 reduced_to: 70 - symbol: Br # 71 coordinates: [ 0.488368240000008, 0.236305509999998, 0.183583479999998 ] mass: 79.904000 reduced_to: 71 - symbol: Br # 72 coordinates: [ 0.190108580000004, 0.053873400000025, 0.799921270000003 ] mass: 79.904000 reduced_to: 72nac: born_effective_charge: - # 1 (Sn) - [ 3.455099288888889, 0.199421820000000, -0.101010160000000 ] - [ 0.101010160000000, 3.455099288888889, 0.199421820000000 ] - [ -0.199421820000000, 0.101010160000000, 3.455099288888889 ] - # 2 (Sn) - [ 3.455099288888889, -0.199421820000000, -0.101010160000000 ] - [ -0.101010160000000, 3.455099288888889, -0.199421820000000 ] - [ -0.199421820000000, -0.101010160000000, 3.455099288888889 ] - # 3 (Sn) - [ 3.455099288888889, 0.199421820000000, 0.101010160000000 ] - [ 0.101010160000000, 3.455099288888889, -0.199421820000000 ] - [ 0.199421820000000, -0.101010160000000, 3.455099288888889 ] - # 4 (Sn) - [ 3.455099288888889, -0.199421820000000, 0.101010160000000 ] - [ -0.101010160000000, 3.455099288888889, 0.199421820000000 ] - [ 0.199421820000000, 0.101010160000000, 3.455099288888889 ] - # 5 (Hg) - [ 2.374934438888889, -0.005757820000000, 0.271269280000000 ] - [ -0.055697790000000, 1.469420368888888, -0.054013450000000 ] - [ 0.171749870000000, -0.183631410000000, 1.442013938888889 ] - # 6 (Hg) - [ 2.038357488888888, -0.150419440000000, -0.438271540000000 ] - [ -0.026836820000000, 1.411791218888888, 0.102390350000000 ] - [ -0.406142860000000, 0.054013040000000, 1.355743698888888 ] - # 7 (Hg) - [ 1.197868138888889, 0.524631020000000, 0.536406840000000 ] - [ 0.536406840000000, 1.197868138888889, 0.524631020000000 ] - [ 0.524631020000000, 0.536406840000000, 1.197868138888889 ] - # 8 (Hg) - [ 2.038357488888888, -0.150419440000000, 0.438271540000000 ] - [ -0.026836820000000, 1.411791218888888, -0.102390350000000 ] - [ 0.406142860000000, -0.054013040000000, 1.355743698888888 ] - # 9 (Hg) - [ 2.038357488888888, 0.150419440000000, -0.438271540000000 ] - [ 0.026836820000000, 1.411791218888888, -0.102390350000000 ] - [ -0.406142860000000, -0.054013040000000, 1.355743698888888 ] - # 10 (Hg) - [ 1.469420368888889, 0.054013450000000, -0.055697790000000 ] - [ 0.183631410000000, 1.442013938888889, -0.171749870000000 ] - [ -0.005757820000000, -0.271269280000000, 2.374934438888888 ] - # 11 (Hg) - [ 2.038357488888888, 0.150419440000000, 0.438271540000000 ] - [ 0.026836820000000, 1.411791218888888, 0.102390350000000 ] - [ 0.406142860000000, 0.054013040000000, 1.355743698888888 ] - # 12 (Hg) - [ 1.355743698888889, -0.406142860000000, -0.054013040000000 ] - [ -0.438271540000000, 2.038357488888888, 0.150419440000000 ] - [ -0.102390350000000, 0.026836820000000, 1.411791218888888 ] - # 13 (Hg) - [ 1.411791218888889, -0.102390350000000, 0.026836820000000 ] - [ -0.054013040000000, 1.355743698888888, -0.406142860000000 ] - [ 0.150419440000000, -0.438271540000000, 2.038357488888888 ] - # 14 (Hg) - [ 1.197868138888889, -0.524631020000000, -0.536406840000000 ] - [ -0.536406840000000, 1.197868138888889, 0.524631020000000 ] - [ -0.524631020000000, 0.536406840000000, 1.197868138888889 ] - # 15 (Hg) - [ 1.411791218888889, 0.102390350000000, -0.026836820000000 ] - [ 0.054013040000000, 1.355743698888888, -0.406142860000000 ] - [ -0.150419440000000, -0.438271540000000, 2.038357488888888 ] - # 16 (Hg) - [ 1.411791218888889, -0.102390350000000, -0.026836820000000 ] - [ -0.054013040000000, 1.355743698888888, 0.406142860000000 ] - [ -0.150419440000000, 0.438271540000000, 2.038357488888888 ] - # 17 (Hg) - [ 1.442013938888889, 0.171749870000000, 0.183631410000000 ] - [ 0.271269280000000, 2.374934438888888, 0.005757820000000 ] - [ 0.054013450000000, 0.055697790000000, 1.469420368888888 ] - # 18 (Hg) - [ 2.374934438888889, 0.005757820000000, 0.271269280000000 ] - [ 0.055697790000000, 1.469420368888888, 0.054013450000000 ] - [ 0.171749870000000, 0.183631410000000, 1.442013938888889 ] - # 19 (Hg) - [ 1.355743698888889, 0.406142860000000, -0.054013040000000 ] - [ 0.438271540000000, 2.038357488888888, -0.150419440000000 ] - [ -0.102390350000000, -0.026836820000000, 1.411791218888888 ] - # 20 (Hg) - [ 1.469420368888889, -0.054013450000000, -0.055697790000000 ] - [ -0.183631410000000, 1.442013938888889, 0.171749870000000 ] - [ -0.005757820000000, 0.271269280000000, 2.374934438888888 ] - # 21 (Hg) - [ 2.374934438888889, 0.005757820000000, -0.271269280000000 ] - [ 0.055697790000000, 1.469420368888888, -0.054013450000000 ] - [ -0.171749870000000, -0.183631410000000, 1.442013938888889 ] - # 22 (Hg) - [ 1.411791218888889, 0.102390350000000, 0.026836820000000 ] - [ 0.054013040000000, 1.355743698888888, 0.406142860000000 ] - [ 0.150419440000000, 0.438271540000000, 2.038357488888888 ] - # 23 (Hg) - [ 2.374934438888889, -0.005757820000000, -0.271269280000000 ] - [ -0.055697790000000, 1.469420368888888, 0.054013450000000 ] - [ -0.171749870000000, 0.183631410000000, 1.442013938888889 ] - # 24 (Hg) - [ 1.469420368888889, -0.054013450000000, 0.055697790000000 ] - [ -0.183631410000000, 1.442013938888889, -0.171749870000000 ] - [ 0.005757820000000, -0.271269280000000, 2.374934438888888 ] - # 25 (Hg) - [ 1.442013938888889, 0.171749870000000, -0.183631410000000 ] - [ 0.271269280000000, 2.374934438888888, -0.005757820000000 ] - [ -0.054013450000000, -0.055697790000000, 1.469420368888888 ] - # 26 (Hg) - [ 1.197868138888889, -0.524631020000000, 0.536406840000000 ] - [ -0.536406840000000, 1.197868138888889, -0.524631020000000 ] - [ 0.524631020000000, -0.536406840000000, 1.197868138888889 ] - # 27 (Hg) - [ 1.355743698888889, 0.406142860000000, 0.054013040000000 ] - [ 0.438271540000000, 2.038357488888888, 0.150419440000000 ] - [ 0.102390350000000, 0.026836820000000, 1.411791218888888 ] - # 28 (Hg) - [ 1.442013938888889, -0.171749870000000, 0.183631410000000 ] - [ -0.271269280000000, 2.374934438888888, -0.005757820000000 ] - [ 0.054013450000000, -0.055697790000000, 1.469420368888888 ] - # 29 (Hg) - [ 1.197868138888889, 0.524631020000000, -0.536406840000000 ] - [ 0.536406840000000, 1.197868138888889, -0.524631020000000 ] - [ -0.524631020000000, -0.536406840000000, 1.197868138888889 ] - # 30 (Hg) - [ 1.355743698888889, -0.406142860000000, 0.054013040000000 ] - [ -0.438271540000000, 2.038357488888888, -0.150419440000000 ] - [ 0.102390350000000, -0.026836820000000, 1.411791218888888 ] - # 31 (Hg) - [ 1.469420368888889, 0.054013450000000, 0.055697790000000 ] - [ 0.183631410000000, 1.442013938888889, 0.171749870000000 ] - [ 0.005757820000000, 0.271269280000000, 2.374934438888888 ] - # 32 (Hg) - [ 1.442013938888889, -0.171749870000000, -0.183631410000000 ] - [ -0.271269280000000, 2.374934438888888, 0.005757820000000 ] - [ -0.054013450000000, 0.055697790000000, 1.469420368888888 ] - # 33 (P) - [ -0.792870211111111, 0.113840400000000, 0.135937000000000 ] - [ 0.135937000000000, -0.792870211111112, -0.113840400000000 ] - [ 0.113840400000000, -0.135937000000000, -0.792870211111112 ] - # 34 (P) - [ -0.792870211111111, 0.113840400000000, -0.135937000000000 ] - [ 0.135937000000000, -0.792870211111112, 0.113840400000000 ] - [ -0.113840400000000, 0.135937000000000, -0.792870211111112 ] - # 35 (P) - [ -0.719153011111111, 0.095935600000000, 0.033141750000000 ] - [ 0.033141750000000, -0.719153011111112, -0.095935600000000 ] - [ 0.095935600000000, -0.033141750000000, -0.719153011111112 ] - # 36 (P) - [ -0.719153011111111, 0.095935600000000, -0.033141750000000 ] - [ 0.033141750000000, -0.719153011111112, 0.095935600000000 ] - [ -0.095935600000000, 0.033141750000000, -0.719153011111112 ] - # 37 (P) - [ -0.554128931111111, 0.239522690000000, 0.226637130000000 ] - [ 0.226637130000000, -0.554128931111112, 0.239522690000000 ] - [ 0.239522690000000, 0.226637130000000, -0.554128931111111 ] - # 38 (P) - [ -0.792870211111111, -0.113840400000000, -0.135937000000000 ] - [ -0.135937000000000, -0.792870211111112, -0.113840400000000 ] - [ -0.113840400000000, -0.135937000000000, -0.792870211111112 ] - # 39 (P) - [ -0.719153011111111, -0.095935600000000, -0.033141750000000 ] - [ -0.033141750000000, -0.719153011111112, -0.095935600000000 ] - [ -0.095935600000000, -0.033141750000000, -0.719153011111112 ] - # 40 (P) - [ -0.554128931111111, 0.239522690000000, -0.226637130000000 ] - [ 0.226637130000000, -0.554128931111112, -0.239522690000000 ] - [ -0.239522690000000, -0.226637130000000, -0.554128931111111 ] - # 41 (P) - [ -0.554128931111111, -0.239522690000000, -0.226637130000000 ] - [ -0.226637130000000, -0.554128931111112, 0.239522690000000 ] - [ -0.239522690000000, 0.226637130000000, -0.554128931111111 ] - # 42 (P) - [ -0.441595351111111, 0.385719950000000, 0.250302010000000 ] - [ 0.250302010000000, -0.441595351111112, 0.385719950000000 ] - [ 0.385719950000000, 0.250302010000000, -0.441595351111111 ] - # 43 (P) - [ -0.441595351111111, -0.385719950000000, 0.250302010000000 ] - [ -0.250302010000000, -0.441595351111112, -0.385719950000000 ] - [ 0.385719950000000, -0.250302010000000, -0.441595351111111 ] - # 44 (P) - [ -0.792870211111111, -0.113840400000000, 0.135937000000000 ] - [ -0.135937000000000, -0.792870211111112, 0.113840400000000 ] - [ 0.113840400000000, 0.135937000000000, -0.792870211111112 ] - # 45 (P) - [ -0.719153011111111, -0.095935600000000, 0.033141750000000 ] - [ -0.033141750000000, -0.719153011111112, 0.095935600000000 ] - [ 0.095935600000000, 0.033141750000000, -0.719153011111112 ] - # 46 (P) - [ -0.554128931111111, -0.239522690000000, 0.226637130000000 ] - [ -0.226637130000000, -0.554128931111112, -0.239522690000000 ] - [ 0.239522690000000, -0.226637130000000, -0.554128931111111 ] - # 47 (P) - [ -0.441595351111111, -0.385719950000000, -0.250302010000000 ] - [ -0.250302010000000, -0.441595351111112, 0.385719950000000 ] - [ -0.385719950000000, 0.250302010000000, -0.441595351111111 ] - # 48 (P) - [ -0.441595351111111, 0.385719950000000, -0.250302010000000 ] - [ 0.250302010000000, -0.441595351111112, -0.385719950000000 ] - [ -0.385719950000000, -0.250302010000000, -0.441595351111111 ] - # 49 (Br) - [ -1.797598631111111, -0.111060420000000, -0.111131170000000 ] - [ -0.119973340000000, -2.763104281111112, -0.213234760000000 ] - [ -0.168605000000000, -0.231021420000000, -1.285819671111112 ] - # 50 (Br) - [ -2.194689311111111, 0.702355840000000, -0.373657460000000 ] - [ 0.631484330000000, -1.999291061111112, 0.164946870000000 ] - [ -0.451526780000000, 0.209411070000000, -2.196978121111112 ] - # 51 (Br) - [ -1.285819671111111, 0.168605000000000, -0.231021420000000 ] - [ 0.111131170000000, -1.797598631111111, 0.111060420000000 ] - [ -0.213234760000000, 0.119973340000000, -2.763104281111112 ] - # 52 (Br) - [ -2.196978121111111, 0.451526780000000, -0.209411070000000 ] - [ 0.373657460000000, -2.194689311111112, 0.702355840000000 ] - [ -0.164946870000000, 0.631484330000000, -1.999291061111112 ] - # 53 (Br) - [ -2.763104281111111, 0.213234760000000, 0.119973340000000 ] - [ 0.231021420000000, -1.285819671111112, -0.168605000000000 ] - [ 0.111060420000000, -0.111131170000000, -1.797598631111111 ] - # 54 (Br) - [ -2.196978121111111, 0.451526780000000, 0.209411070000000 ] - [ 0.373657460000000, -2.194689311111112, -0.702355840000000 ] - [ 0.164946870000000, -0.631484330000000, -1.999291061111112 ] - # 55 (Br) - [ -1.797598631111111, 0.111060420000000, 0.111131170000000 ] - [ 0.119973340000000, -2.763104281111112, -0.213234760000000 ] - [ 0.168605000000000, -0.231021420000000, -1.285819671111112 ] - # 56 (Br) - [ -1.999291061111112, 0.164946870000000, -0.631484330000000 ] - [ 0.209411070000000, -2.196978121111112, 0.451526780000000 ] - [ -0.702355840000000, 0.373657460000000, -2.194689311111112 ] - # 57 (Br) - [ -1.285819671111111, -0.168605000000000, 0.231021420000000 ] - [ -0.111131170000000, -1.797598631111111, 0.111060420000000 ] - [ 0.213234760000000, 0.119973340000000, -2.763104281111112 ] - # 58 (Br) - [ -2.196978121111111, -0.451526780000000, -0.209411070000000 ] - [ -0.373657460000000, -2.194689311111112, -0.702355840000000 ] - [ -0.164946870000000, -0.631484330000000, -1.999291061111112 ] - # 59 (Br) - [ -1.999291061111112, -0.164946870000000, 0.631484330000000 ] - [ -0.209411070000000, -2.196978121111112, 0.451526780000000 ] - [ 0.702355840000000, 0.373657460000000, -2.194689311111112 ] - # 60 (Br) - [ -1.285819671111111, 0.168605000000000, 0.231021420000000 ] - [ 0.111131170000000, -1.797598631111111, -0.111060420000000 ] - [ 0.213234760000000, -0.119973340000000, -2.763104281111112 ] - # 61 (Br) - [ -2.763104281111111, 0.213234760000000, -0.119973340000000 ] - [ 0.231021420000000, -1.285819671111112, 0.168605000000000 ] - [ -0.111060420000000, 0.111131170000000, -1.797598631111111 ] - # 62 (Br) - [ -1.999291061111112, 0.164946870000000, 0.631484330000000 ] - [ 0.209411070000000, -2.196978121111112, -0.451526780000000 ] - [ 0.702355840000000, -0.373657460000000, -2.194689311111112 ] - # 63 (Br) - [ -2.763104281111111, -0.213234760000000, 0.119973340000000 ] - [ -0.231021420000000, -1.285819671111112, 0.168605000000000 ] - [ 0.111060420000000, 0.111131170000000, -1.797598631111111 ] - # 64 (Br) - [ -2.194689311111111, -0.702355840000000, -0.373657460000000 ] - [ -0.631484330000000, -1.999291061111112, -0.164946870000000 ] - [ -0.451526780000000, -0.209411070000000, -2.196978121111112 ] - # 65 (Br) - [ -1.285819671111111, -0.168605000000000, -0.231021420000000 ] - [ -0.111131170000000, -1.797598631111111, -0.111060420000000 ] - [ -0.213234760000000, -0.119973340000000, -2.763104281111112 ] - # 66 (Br) - [ -2.763104281111111, -0.213234760000000, -0.119973340000000 ] - [ -0.231021420000000, -1.285819671111112, -0.168605000000000 ] - [ -0.111060420000000, -0.111131170000000, -1.797598631111111 ] - # 67 (Br) - [ -1.797598631111111, 0.111060420000000, -0.111131170000000 ] - [ 0.119973340000000, -2.763104281111112, 0.213234760000000 ] - [ -0.168605000000000, 0.231021420000000, -1.285819671111112 ] - # 68 (Br) - [ -2.194689311111111, -0.702355840000000, 0.373657460000000 ] - [ -0.631484330000000, -1.999291061111112, 0.164946870000000 ] - [ 0.451526780000000, 0.209411070000000, -2.196978121111112 ] - # 69 (Br) - [ -2.196978121111111, -0.451526780000000, 0.209411070000000 ] - [ -0.373657460000000, -2.194689311111112, 0.702355840000000 ] - [ 0.164946870000000, 0.631484330000000, -1.999291061111112 ] - # 70 (Br) - [ -2.194689311111111, 0.702355840000000, 0.373657460000000 ] - [ 0.631484330000000, -1.999291061111112, -0.164946870000000 ] - [ 0.451526780000000, -0.209411070000000, -2.196978121111112 ] - # 71 (Br) - [ -1.999291061111112, -0.164946870000000, -0.631484330000000 ] - [ -0.209411070000000, -2.196978121111112, -0.451526780000000 ] - [ -0.702355840000000, -0.373657460000000, -2.194689311111112 ] - # 72 (Br) - [ -1.797598631111111, -0.111060420000000, 0.111131170000000 ] - [ -0.119973340000000, -2.763104281111112, 0.213234760000000 ] - [ 0.168605000000000, 0.231021420000000, -1.285819671111112 ] dielectric_constant: - [ 7.928014210000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.928014210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.928014210000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0090361704595180, -0.0104097387661004, 0.0266455430090678 ] - [ 0.0203150256904283, -0.0213702912901103, -0.0055326649431420 ] - [ -0.0068590526416613, 0.0188313245647902, 0.0223234095064900 ] - [ -0.0063945248199463, 0.0125176420721524, 0.0265031826254994 ] - [ 0.0088881955619645, -0.0186347930279540, -0.0217656717897149 ] - [ -0.0239177055345534, -0.0171292149999427, 0.0058765087805715 ] - [ 0.0140159690026389, 0.0113083728183831, 0.0239931931413374 ] - [ 0.0217109028261981, -0.0169118715070843, -0.0119425834976881 ] - [ 0.0045096579485118, -0.0274145145156256, 0.0113184530329890 ] - [ -0.0259254287647572, 0.0142797802556579, -0.0048948972628260 ] - [ 0.0057156608084832, -0.0264388300622076, 0.0129738000009279 ] - [ 0.0270932516666069, -0.0066944918392951, 0.0110063387710679 ] - [ 0.0130591807211538, -0.0111363147738944, -0.0246056963353811 ] - [ 0.0195759056796194, 0.0017457704132541, 0.0226657495461070 ] - [ 0.0101016503842142, -0.0016060565257681, -0.0282024332629499 ] - [ 0.0199401765798793, 0.0025392540182526, -0.0222697451039301 ] - [ 0.0150695787499149, 0.0166354839944583, 0.0199039812241229 ] - [ -0.0247019529520269, -0.0130971310724318, 0.0108756001226319 ] - [ 0.0229961985416356, 0.0089159811422709, -0.0170786455231189 ] - [ -0.0042111478152229, 0.0285754462276031, 0.0081061770873642 ] - [ 0.0095940019479016, -0.0253590533048698, 0.0128403092682549 ] - [ -0.0289449772184722, -0.0040785353082961, -0.0067493587518450 ] - [ -0.0011172785574827, -0.0131171059577305, -0.0269572480034343 ] - [ -0.0059330243471191, -0.0066903183425510, 0.0286363206884512 ] - [ 0.0171581032266232, 0.0182729689082488, -0.0164832673018039 ] - [ 0.0073032541278207, -0.0124723438540942, 0.0262888401784808 ] - [ -0.0001134127840281, -0.0251110703734877, 0.0164140574581110 ] - [ 0.0006543431846353, -0.0294533577442758, 0.0056631751327706 ] - [ 0.0049099867992703, -0.0166069992508686, -0.0244969305324696 ] - [ 0.0080670070933278, 0.0099698250303317, -0.0271205823208273 ] - [ -0.0117361888975968, 0.0276090618209326, 0.0000396929193632 ] - [ 0.0073503240988815, 0.0287995892090944, 0.0040689552748607 ] - [ -0.0134113971377422, 0.0225583600403649, -0.0145346076349872 ] - [ -0.0186221213514985, -0.0212215962211575, -0.0101420141094467 ] - [ -0.0018097383878953, -0.0082607762439102, 0.0287834053373715 ] - [ -0.0243466778283518, 0.0155560708968730, -0.0080776195115828 ] - [ -0.0020012545360104, -0.0090074940352608, 0.0285457533003920 ] - [ 0.0023074920355933, -0.0261532187570767, -0.0145149794746726 ] - [ -0.0225666330448924, -0.0126769928232148, -0.0151671001176009 ] - [ -0.0216631913126128, 0.0078785072531484, -0.0191998767083340 ] - [ -0.0021396152118142, 0.0001190901939200, 0.0299233665263634 ] - [ 0.0005233193224195, 0.0153778109131708, -0.0257536224326899 ] - [ -0.0134580313518658, -0.0097448272860792, 0.0249783853220476 ] - [ 0.0003882091375643, -0.0299913984784891, 0.0006044096044850 ] - [ 0.0269786295379418, -0.0092343741887236, 0.0093209378067407 ] - [ 0.0102423157925736, -0.0249528943771519, 0.0131319469008940 ] - [ 0.0284509340771355, 0.0083256378453904, 0.0046073967276430 ] - [ 0.0093695732137468, 0.0199147994457966, -0.0203865607895481 ] - [ 0.0247828827129018, -0.0069174281160307, -0.0154258845029418 ] - [ -0.0296925694354162, -0.0038529226528670, -0.0018725136458820 ] - [ -0.0064500140320792, 0.0039318109104303, 0.0290333976990397 ] - [ 0.0035706884121113, 0.0288431214324216, -0.0074380461344492 ] - [ 0.0205554955842095, 0.0208893433390465, -0.0064114691101945 ] - [ -0.0247856720380750, -0.0151677936655437, 0.0074571104953916 ] - [ -0.0067586562374717, 0.0193714537618883, -0.0218876071102966 ] - [ -0.0195973296499664, 0.0147371720937459, 0.0172846877110889 ] - [ 0.0266398822224306, -0.0113907483343662, 0.0077825142183076 ] - [ -0.0221700748219183, -0.0201991673892181, 0.0006938437669189 ] - [ 0.0053775769781800, 0.0270491854158725, -0.0118077616075824 ] - [ 0.0157020305861522, 0.0222241898983565, -0.0126305826798819 ] - [ -0.0076496830010682, 0.0123779565810861, 0.0262348726099426 ] - [ -0.0040328503163893, 0.0261050576783086, -0.0142218874252956 ] - [ -0.0208134550718988, -0.0215757912751928, -0.0011337190213479 ] - [ -0.0206719888794408, 0.0140875563318729, 0.0165592763236979 ] - [ -0.0070004262079258, -0.0207216584524508, -0.0205330685453333 ] - [ 0.0092660950026079, -0.0030946554424639, 0.0283648125517352 ] - [ -0.0205627126561164, -0.0195577780757558, -0.0097297566753480 ] - [ -0.0000134351353353, -0.0135027751674905, -0.0267894546841353 ] - [ 0.0181631552319394, 0.0206611211313474, 0.0119673666951533 ] - [ 0.0148489102302220, -0.0231288064001463, 0.0120236508382172 ] - [ -0.0196895534201530, 0.0108378148257401, 0.0198711664458307 ] - [ -0.0290516734217655, 0.0074387750919943, 0.0008154118749496 ] - # 2 - [ 0.0157910751297781, -0.0230349318597515, -0.0109559965526789 ] - [ 0.0115725852062577, 0.0112557229738881, -0.0252860430273104 ] - [ 0.0185684824543123, 0.0166632328103167, 0.0166597758584287 ] - [ -0.0136189675305084, -0.0264833616646141, -0.0036270205877834 ] - [ 0.0237010231391448, -0.0090014116996044, -0.0160385812830171 ] - [ -0.0296586807349079, -0.0045093266280006, -0.0001692052800795 ] - [ -0.0279876388630771, -0.0108017466274865, -0.0001197525179700 ] - [ -0.0146467654640210, 0.0246228144444809, 0.0088988353324818 ] - [ -0.0152022889389798, 0.0221608181486927, 0.0133337372854104 ] - [ 0.0167094460260736, 0.0093752267981569, 0.0230846168689206 ] - [ -0.0140251291347429, -0.0238176937755398, -0.0116624704058960 ] - [ 0.0149855909021282, -0.0221591313239812, 0.0135795789434211 ] - [ 0.0137265184888477, 0.0197949092145714, 0.0178813942231080 ] - [ 0.0099321401557402, 0.0281193122715986, -0.0032644860696680 ] - [ -0.0040501094717657, -0.0089711218954398, -0.0283392940138578 ] - [ -0.0011536685857624, 0.0180784515437639, -0.0239131478181775 ] - [ 0.0156092799588152, 0.0191936889897796, -0.0169691685751231 ] - [ 0.0193380418571072, 0.0203896731028882, -0.0105024458051508 ] - [ 0.0001092867258749, 0.0011920547469638, 0.0299761081845491 ] - [ -0.0207894320668485, -0.0216195251349254, -0.0006290049906158 ] - [ 0.0049837687760828, 0.0123548091187782, 0.0268797459144445 ] - [ 0.0043630434098090, 0.0209354842640075, -0.0210397089056768 ] - [ 0.0286484114273243, -0.0088924018625149, -0.0004401270342684 ] - [ 0.0215675958458211, 0.0146126405161076, 0.0148764762823167 ] - [ -0.0279287255051466, -0.0101118240323485, 0.0042115681636408 ] - [ -0.0052518731503673, -0.0085216523708977, 0.0282807225735486 ] - [ -0.0017837461403512, 0.0155804525315374, -0.0255747482611128 ] - [ 0.0285674615518643, -0.0022822968716829, -0.0088708095161750 ] - [ 0.0229163046241927, -0.0062617101131941, 0.0183203157404431 ] - [ -0.0153148864026032, -0.0236081445534225, -0.0103975845858578 ] - [ 0.0207111209798950, 0.0195991146981335, -0.0093233132954738 ] - [ 0.0098330791080957, 0.0283316923950486, -0.0007910507482299 ] - [ -0.0249442561438594, 0.0121923859327533, 0.0113635298519576 ] - [ -0.0106480467198805, -0.0123719247920583, 0.0251705100860291 ] - [ 0.0039504871391491, -0.0236603999963075, -0.0180160795784806 ] - [ -0.0195102947745471, -0.0222696028128915, -0.0048387176365577 ] - [ 0.0071293358445341, 0.0110341628647890, 0.0269707215381634 ] - [ -0.0006946558582369, 0.0003404949242957, -0.0299900236152816 ] - [ 0.0293793121115854, -0.0034161323815857, -0.0050185714502769 ] - [ 0.0190782606068485, -0.0231477605114477, -0.0004485036475182 ] - [ -0.0215181849546523, -0.0166924751853553, 0.0125828847425252 ] - [ -0.0169071763060377, -0.0241983967148075, -0.0053464928494619 ] - [ 0.0036968587266875, -0.0297294353203269, 0.0015792121736539 ] - [ 0.0021326657977297, -0.0123701066393808, -0.0272476090386944 ] - [ -0.0285229292991827, -0.0043703304644115, 0.0082062607700256 ] - [ 0.0065054208717366, 0.0290235097824916, -0.0039134868323768 ] - [ 0.0259318636390394, -0.0019131870568342, -0.0149625587214163 ] - [ -0.0090275397352459, 0.0116324450417382, -0.0261378987043622 ] - [ 0.0179548150535170, -0.0140084058750867, 0.0195291879307060 ] - [ 0.0297237518052631, -0.0004914822680219, 0.0040319999751166 ] - [ 0.0191033289544410, 0.0034562735130012, 0.0228717510536850 ] - [ 0.0082974900034135, 0.0001756427726345, -0.0288291659480408 ] - [ -0.0228409502639317, -0.0133922003874939, 0.0141046077514338 ] - [ -0.0258397104014447, 0.0128093832451157, -0.0082600888160612 ] - [ -0.0030176797280730, -0.0144283385173780, 0.0261288472131230 ] - [ -0.0096538753065727, 0.0061447022193625, 0.0277316664879792 ] - [ 0.0074673885398819, -0.0225711159264696, -0.0182970717391694 ] - [ 0.0002797318165300, -0.0171533321612616, 0.0246106673187919 ] - [ -0.0119887525977363, -0.0203660407764104, -0.0184795615273702 ] - [ -0.0260488566001358, -0.0062568699510184, 0.0135021719823740 ] - [ -0.0257634477916525, -0.0016632990095662, 0.0152799932687018 ] - [ 0.0105285903987869, 0.0118096002671164, 0.0254888627785842 ] - [ 0.0245090202874285, -0.0147769157204124, -0.0089972599352385 ] - [ 0.0187455446621747, 0.0004009613209886, -0.0234188766882079 ] - [ -0.0076641362221627, -0.0167997136088271, 0.0236438287641727 ] - [ -0.0278584917129021, 0.0091602414094412, -0.0063241139144489 ] - [ 0.0182755638599613, -0.0031651039133560, 0.0235793528922686 ] - [ 0.0023160496042502, 0.0247075660978360, -0.0168574046564624 ] - [ 0.0230244781777043, -0.0073442018223531, 0.0177745915350245 ] - [ 0.0046735058974025, 0.0214400351475600, 0.0204568627970746 ] - [ 0.0121343099921250, -0.0027354085397419, 0.0272997447082518 ] - [ 0.0026648673214761, -0.0221132683710773, 0.0200973093748303 ] - # 3 - 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