# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/7516315b-2da6-46c7-afc0-629290f292da/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 SnHg6(As2Br3)2 / P2_13 (198) / materials id 567185](https://mdr.nims.go.jp/datasets/c680bb07-aba4-4d21-a1b4-c2c0aba1e88a) ## 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 # 17 coordinates: [ 0.262166939999997, 0.473750889999996, 0.518557390000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 18 coordinates: [ 0.033062559999998, 0.974083290000000, 0.235404990000003 ] mass: 200.590000 reduced_to: 18 - symbol: Hg # 19 coordinates: [ 0.237833060000003, 0.526249110000004, 0.018557390000000 ] mass: 200.590000 reduced_to: 19 - symbol: Hg # 20 coordinates: [ 0.526249110000004, 0.018557390000000, 0.237833060000003 ] mass: 200.590000 reduced_to: 20 - symbol: Hg # 21 coordinates: [ 0.764595009999997, 0.533062559999998, 0.525916710000000 ] mass: 200.590000 reduced_to: 21 - symbol: Hg # 22 coordinates: [ 0.466937440000002, 0.025916710000000, 0.735404990000003 ] mass: 200.590000 reduced_to: 22 - symbol: Hg # 23 coordinates: [ 0.973750889999996, 0.981442610000000, 0.737833060000003 ] mass: 200.590000 reduced_to: 23 - symbol: Hg # 24 coordinates: [ 0.974083290000000, 0.235404990000003, 0.033062559999998 ] mass: 200.590000 reduced_to: 24 - symbol: Hg # 25 coordinates: [ 0.735404990000003, 0.466937440000002, 0.025916710000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 26 coordinates: [ 0.474083290000000, 0.264595009999997, 0.966937440000002 ] mass: 200.590000 reduced_to: 26 - symbol: Hg # 27 coordinates: [ 0.981442610000000, 0.737833060000003, 0.973750889999996 ] mass: 200.590000 reduced_to: 27 - symbol: Hg # 28 coordinates: [ 0.264595009999997, 0.966937440000002, 0.474083290000000 ] mass: 200.590000 reduced_to: 28 - symbol: As # 29 coordinates: [ 0.067574280000012, 0.932425719999988, 0.432425719999988 ] mass: 74.921600 reduced_to: 29 - symbol: As # 30 coordinates: [ 0.930878459999974, 0.930878459999974, 0.930878459999974 ] mass: 74.921600 reduced_to: 30 - symbol: As # 31 coordinates: [ 0.567574280000012, 0.567574280000012, 0.567574280000012 ] mass: 74.921600 reduced_to: 31 - symbol: As # 32 coordinates: [ 0.456659339999999, 0.956659339999999, 0.543340660000001 ] mass: 74.921600 reduced_to: 32 - symbol: As # 33 coordinates: [ 0.455559340000001, 0.455559340000001, 0.455559340000001 ] mass: 74.921600 reduced_to: 33 - symbol: As # 34 coordinates: [ 0.932425719999988, 0.432425719999988, 0.067574280000012 ] mass: 74.921600 reduced_to: 34 - symbol: As # 35 coordinates: [ 0.955559340000001, 0.044440659999999, 0.544440659999999 ] mass: 74.921600 reduced_to: 35 - symbol: As # 36 coordinates: [ 0.043340660000001, 0.043340660000001, 0.043340660000001 ] mass: 74.921600 reduced_to: 36 - symbol: As # 37 coordinates: [ 0.569121540000026, 0.069121540000026, 0.430878459999974 ] mass: 74.921600 reduced_to: 37 - symbol: As # 38 coordinates: [ 0.430878459999974, 0.569121540000026, 0.069121540000026 ] mass: 74.921600 reduced_to: 38 - symbol: As # 39 coordinates: [ 0.069121540000026, 0.430878459999974, 0.569121540000026 ] mass: 74.921600 reduced_to: 39 - symbol: As # 40 coordinates: [ 0.044440659999999, 0.544440659999999, 0.955559340000001 ] mass: 74.921600 reduced_to: 40 - symbol: As # 41 coordinates: [ 0.544440659999999, 0.955559340000001, 0.044440659999999 ] mass: 74.921600 reduced_to: 41 - symbol: As # 42 coordinates: [ 0.956659339999999, 0.543340660000001, 0.456659339999999 ] mass: 74.921600 reduced_to: 42 - symbol: As # 43 coordinates: [ 0.543340660000001, 0.456659339999999, 0.956659339999999 ] mass: 74.921600 reduced_to: 43 - symbol: As # 44 coordinates: [ 0.432425719999988, 0.067574280000012, 0.932425719999988 ] mass: 74.921600 reduced_to: 44 - symbol: Br # 45 coordinates: [ 0.708246689999999, 0.049787460000000, 0.737898640000001 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 46 coordinates: [ 0.791753310000001, 0.950212540000000, 0.237898640000000 ] mass: 79.904000 reduced_to: 46 - symbol: Br # 47 coordinates: [ 0.450212540000000, 0.262101359999999, 0.208246689999999 ] mass: 79.904000 reduced_to: 47 - symbol: Br # 48 coordinates: [ 0.549787460000000, 0.762101359999999, 0.291753310000001 ] mass: 79.904000 reduced_to: 48 - symbol: Br # 49 coordinates: [ 0.295816659999997, 0.979344940000033, 0.230803630000004 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.208246689999999, 0.450212540000000, 0.262101359999999 ] mass: 79.904000 reduced_to: 50 - symbol: Br # 51 coordinates: [ 0.020655059999967, 0.730803630000004, 0.204183340000003 ] mass: 79.904000 reduced_to: 51 - symbol: Br # 52 coordinates: [ 0.479344940000033, 0.269196369999996, 0.704183340000003 ] mass: 79.904000 reduced_to: 52 - symbol: Br # 53 coordinates: [ 0.979344940000033, 0.230803630000004, 0.295816659999997 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 54 coordinates: [ 0.237898640000000, 0.791753310000001, 0.950212540000000 ] mass: 79.904000 reduced_to: 54 - symbol: Br # 55 coordinates: [ 0.049787460000000, 0.737898640000001, 0.708246689999999 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 56 coordinates: [ 0.269196369999996, 0.704183340000003, 0.479344940000033 ] mass: 79.904000 reduced_to: 56 - symbol: Br # 57 coordinates: [ 0.262101359999999, 0.208246689999999, 0.450212540000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.762101359999999, 0.291753310000001, 0.549787460000000 ] mass: 79.904000 reduced_to: 58 - symbol: Br # 59 coordinates: [ 0.769196369999996, 0.795816659999997, 0.520655059999967 ] mass: 79.904000 reduced_to: 59 - symbol: Br # 60 coordinates: [ 0.520655059999967, 0.769196369999996, 0.795816659999997 ] mass: 79.904000 reduced_to: 60 - symbol: Br # 61 coordinates: [ 0.730803630000004, 0.204183340000003, 0.020655059999967 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.795816659999997, 0.520655059999967, 0.769196369999996 ] mass: 79.904000 reduced_to: 62 - symbol: Br # 63 coordinates: [ 0.950212540000000, 0.237898640000000, 0.791753310000001 ] mass: 79.904000 reduced_to: 63 - symbol: Br # 64 coordinates: [ 0.291753310000001, 0.549787460000000, 0.762101359999999 ] mass: 79.904000 reduced_to: 64 - symbol: Br # 65 coordinates: [ 0.737898640000001, 0.708246689999999, 0.049787460000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 66 coordinates: [ 0.230803630000004, 0.295816659999997, 0.979344940000033 ] mass: 79.904000 reduced_to: 66 - symbol: Br # 67 coordinates: [ 0.204183340000003, 0.020655059999967, 0.730803630000004 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 68 coordinates: [ 0.704183340000003, 0.479344940000033, 0.269196369999996 ] mass: 79.904000 reduced_to: 68nac: born_effective_charge: - # 1 (Sn) - [ 3.232597499999999, 0.502936340000000, 0.272708160000000 ] - [ 0.272708160000000, 3.232597499999999, -0.502936340000000 ] - [ 0.502936340000000, -0.272708160000000, 3.232597499999999 ] - # 2 (Sn) - [ 3.232597499999999, -0.502936340000000, 0.272708160000000 ] - [ -0.272708160000000, 3.232597499999999, 0.502936340000000 ] - [ 0.502936340000000, 0.272708160000000, 3.232597499999999 ] - # 3 (Sn) - [ 3.232597499999999, 0.502936340000000, -0.272708160000000 ] - [ 0.272708160000000, 3.232597499999999, 0.502936340000000 ] - [ -0.502936340000000, 0.272708160000000, 3.232597499999999 ] - # 4 (Sn) - [ 3.232597499999999, -0.502936340000000, -0.272708160000000 ] - [ -0.272708160000000, 3.232597499999999, -0.502936340000000 ] - [ -0.502936340000000, -0.272708160000000, 3.232597499999999 ] - # 5 (Hg) - [ 1.695938160000001, -0.443304980000000, -0.376631930000000 ] - [ -0.304912170000000, 2.472551480000000, -0.112255070000000 ] - [ -0.525992590000000, -0.134049320000000, 1.662244130000000 ] - # 6 (Hg) - [ 2.472551480000000, 0.112255070000000, -0.304912170000000 ] - [ 0.134049320000000, 1.662244130000000, 0.525992590000000 ] - [ -0.443304980000000, 0.376631930000000, 1.695938160000001 ] - # 7 (Hg) - [ 1.798768580000001, 0.354327040000000, 0.135389650000000 ] - [ 0.629647410000000, 1.210415800000000, -0.455885940000000 ] - [ 0.028233060000000, -0.391915600000000, 2.586360379999999 ] - # 8 (Hg) - [ 1.662244130000000, -0.525992590000000, 0.134049320000000 ] - [ -0.376631930000000, 1.695938160000001, 0.443304980000000 ] - [ 0.112255070000000, 0.304912170000000, 2.472551480000000 ] - # 9 (Hg) - [ 1.210415800000000, 0.455885940000000, -0.629647410000000 ] - [ 0.391915600000000, 2.586360379999999, 0.028233060000000 ] - [ -0.354327040000000, 0.135389650000000, 1.798768580000001 ] - # 10 (Hg) - [ 1.695938160000001, 0.443304980000000, 0.376631930000000 ] - [ 0.304912170000000, 2.472551480000000, -0.112255070000000 ] - [ 0.525992590000000, -0.134049320000000, 1.662244130000000 ] - # 11 (Hg) - [ 1.798768580000001, 0.354327040000000, -0.135389650000000 ] - [ 0.629647410000000, 1.210415800000000, 0.455885940000000 ] - [ -0.028233060000000, 0.391915600000000, 2.586360379999999 ] - # 12 (Hg) - [ 1.662244130000000, -0.525992590000000, -0.134049320000000 ] - [ -0.376631930000000, 1.695938160000001, -0.443304980000000 ] - [ -0.112255070000000, -0.304912170000000, 2.472551480000000 ] - # 13 (Hg) - [ 2.586360379999999, -0.028233060000000, 0.391915600000000 ] - [ -0.135389650000000, 1.798768580000001, 0.354327040000000 ] - [ 0.455885940000000, 0.629647410000000, 1.210415800000000 ] - # 14 (Hg) - [ 1.210415800000000, -0.455885940000000, 0.629647410000000 ] - [ -0.391915600000000, 2.586360379999999, 0.028233060000000 ] - [ 0.354327040000000, 0.135389650000000, 1.798768580000001 ] - # 15 (Hg) - [ 2.586360379999999, -0.028233060000000, -0.391915600000000 ] - [ -0.135389650000000, 1.798768580000001, -0.354327040000000 ] - [ -0.455885940000000, -0.629647410000000, 1.210415800000000 ] - # 16 (Hg) - [ 1.210415800000000, 0.455885940000000, 0.629647410000000 ] - [ 0.391915600000000, 2.586360379999999, -0.028233060000000 ] - [ 0.354327040000000, -0.135389650000000, 1.798768580000001 ] - # 17 (Hg) - [ 2.586360379999999, 0.028233060000000, -0.391915600000000 ] - [ 0.135389650000000, 1.798768580000001, 0.354327040000000 ] - [ -0.455885940000000, 0.629647410000000, 1.210415800000000 ] - # 18 (Hg) - [ 1.662244130000000, 0.525992590000000, 0.134049320000000 ] - [ 0.376631930000000, 1.695938160000001, -0.443304980000000 ] - [ 0.112255070000000, -0.304912170000000, 2.472551480000000 ] - # 19 (Hg) - [ 2.586360379999999, 0.028233060000000, 0.391915600000000 ] - [ 0.135389650000000, 1.798768580000001, -0.354327040000000 ] - [ 0.455885940000000, -0.629647410000000, 1.210415800000000 ] - # 20 (Hg) - [ 1.798768580000001, -0.354327040000000, 0.135389650000000 ] - [ -0.629647410000000, 1.210415800000000, 0.455885940000000 ] - [ 0.028233060000000, 0.391915600000000, 2.586360379999999 ] - # 21 (Hg) - [ 2.472551480000000, -0.112255070000000, -0.304912170000000 ] - [ -0.134049320000000, 1.662244130000000, -0.525992590000000 ] - [ -0.443304980000000, -0.376631930000000, 1.695938160000001 ] - # 22 (Hg) - [ 1.662244130000000, 0.525992590000000, -0.134049320000000 ] - [ 0.376631930000000, 1.695938160000001, 0.443304980000000 ] - [ -0.112255070000000, 0.304912170000000, 2.472551480000000 ] - # 23 (Hg) - [ 1.798768580000001, -0.354327040000000, -0.135389650000000 ] - [ -0.629647410000000, 1.210415800000000, -0.455885940000000 ] - [ -0.028233060000000, -0.391915600000000, 2.586360379999999 ] - # 24 (Hg) - [ 1.695938160000001, -0.443304980000000, 0.376631930000000 ] - [ -0.304912170000000, 2.472551480000000, 0.112255070000000 ] - [ 0.525992590000000, 0.134049320000000, 1.662244130000000 ] - # 25 (Hg) - [ 2.472551480000000, -0.112255070000000, 0.304912170000000 ] - [ -0.134049320000000, 1.662244130000000, 0.525992590000000 ] - [ 0.443304980000000, 0.376631930000000, 1.695938160000001 ] - # 26 (Hg) - [ 1.695938160000001, 0.443304980000000, -0.376631930000000 ] - [ 0.304912170000000, 2.472551480000000, 0.112255070000000 ] - [ -0.525992590000000, 0.134049320000000, 1.662244130000000 ] - # 27 (Hg) - [ 1.210415800000000, -0.455885940000000, -0.629647410000000 ] - [ -0.391915600000000, 2.586360379999999, -0.028233060000000 ] - [ -0.354327040000000, -0.135389650000000, 1.798768580000001 ] - # 28 (Hg) - [ 2.472551480000000, 0.112255070000000, 0.304912170000000 ] - [ 0.134049320000000, 1.662244130000000, -0.525992590000000 ] - [ 0.443304980000000, -0.376631930000000, 1.695938160000001 ] - # 29 (As) - [ -0.548546550000000, -0.264676630000000, -0.447321940000000 ] - [ -0.447321940000000, -0.548546550000000, 0.264676630000000 ] - [ -0.264676630000000, 0.447321940000000, -0.548546550000000 ] - # 30 (As) - [ -0.540110900000000, 0.236115400000000, 0.316734870000000 ] - [ 0.316734870000000, -0.540110900000000, 0.236115400000000 ] - [ 0.236115400000000, 0.316734870000000, -0.540110900000000 ] - # 31 (As) - [ -0.548546550000000, 0.264676630000000, 0.447321940000000 ] - [ 0.447321940000000, -0.548546550000000, 0.264676630000000 ] - [ 0.264676630000000, 0.447321940000000, -0.548546550000000 ] - # 32 (As) - [ -0.546803480000000, 0.217220240000000, -0.346794250000000 ] - [ 0.346794250000000, -0.546803480000000, -0.217220240000000 ] - [ -0.217220240000000, -0.346794250000000, -0.546803480000000 ] - # 33 (As) - [ -0.384975480000000, 0.210300530000000, 0.339531170000000 ] - [ 0.339531170000000, -0.384975480000000, 0.210300530000000 ] - [ 0.210300530000000, 0.339531170000000, -0.384975480000000 ] - # 34 (As) - [ -0.548546550000000, 0.264676630000000, -0.447321940000000 ] - [ 0.447321940000000, -0.548546550000000, -0.264676630000000 ] - [ -0.264676630000000, -0.447321940000000, -0.548546550000000 ] - # 35 (As) - [ -0.384975480000000, -0.210300530000000, -0.339531170000000 ] - [ -0.339531170000000, -0.384975480000000, 0.210300530000000 ] - [ -0.210300530000000, 0.339531170000000, -0.384975480000000 ] - # 36 (As) - [ -0.546803480000000, 0.217220240000000, 0.346794250000000 ] - [ 0.346794250000000, -0.546803480000000, 0.217220240000000 ] - [ 0.217220240000000, 0.346794250000000, -0.546803480000000 ] - # 37 (As) - [ -0.540110900000000, 0.236115400000000, -0.316734870000000 ] - [ 0.316734870000000, -0.540110900000000, -0.236115400000000 ] - [ -0.236115400000000, -0.316734870000000, -0.540110900000000 ] - # 38 (As) - [ -0.540110900000000, -0.236115400000000, -0.316734870000000 ] - [ -0.316734870000000, -0.540110900000000, 0.236115400000000 ] - [ -0.236115400000000, 0.316734870000000, -0.540110900000000 ] - # 39 (As) - [ -0.540110900000000, -0.236115400000000, 0.316734870000000 ] - [ -0.316734870000000, -0.540110900000000, -0.236115400000000 ] - [ 0.236115400000000, -0.316734870000000, -0.540110900000000 ] - # 40 (As) - [ -0.384975480000000, 0.210300530000000, -0.339531170000000 ] - [ 0.339531170000000, -0.384975480000000, -0.210300530000000 ] - [ -0.210300530000000, -0.339531170000000, -0.384975480000000 ] - # 41 (As) - [ -0.384975480000000, -0.210300530000000, 0.339531170000000 ] - [ -0.339531170000000, -0.384975480000000, -0.210300530000000 ] - [ 0.210300530000000, -0.339531170000000, -0.384975480000000 ] - # 42 (As) - [ -0.546803480000000, -0.217220240000000, 0.346794250000000 ] - [ -0.346794250000000, -0.546803480000000, -0.217220240000000 ] - [ 0.217220240000000, -0.346794250000000, -0.546803480000000 ] - # 43 (As) - [ -0.546803480000000, -0.217220240000000, -0.346794250000000 ] - [ -0.346794250000000, -0.546803480000000, 0.217220240000000 ] - [ -0.217220240000000, 0.346794250000000, -0.546803480000000 ] - # 44 (As) - [ -0.548546550000000, -0.264676630000000, 0.447321940000000 ] - [ -0.447321940000000, -0.548546550000000, -0.264676630000000 ] - [ 0.264676630000000, -0.447321940000000, -0.548546550000000 ] - # 45 (Br) - [ -2.107649649999999, -0.405975390000000, -0.114255940000000 ] - [ -0.151871810000000, -2.095457720000000, 0.000586470000000 ] - [ 0.012117670000000, 0.022864180000000, -1.811900400000000 ] - # 46 (Br) - [ -2.107649649999999, -0.405975390000000, 0.114255940000000 ] - [ -0.151871810000000, -2.095457720000000, -0.000586470000000 ] - [ -0.012117670000000, -0.022864180000000, -1.811900400000000 ] - # 47 (Br) - [ -2.095457720000000, 0.000586470000000, 0.151871810000000 ] - [ 0.022864180000000, -1.811900400000000, -0.012117670000000 ] - [ 0.405975390000000, 0.114255940000000, -2.107649649999999 ] - # 48 (Br) - [ -2.095457720000000, -0.000586470000000, 0.151871810000000 ] - [ -0.022864180000000, -1.811900400000000, 0.012117670000000 ] - [ 0.405975390000000, -0.114255940000000, -2.107649649999999 ] - # 49 (Br) - [ -2.826131080000000, 0.096862520000000, 0.253800670000000 ] - [ 0.298710720000000, -1.427891860000000, 0.340881680000000 ] - [ 0.224163010000000, 0.209765970000000, -2.369408910000000 ] - # 50 (Br) - [ -2.107649649999999, 0.405975390000000, 0.114255940000000 ] - [ 0.151871810000000, -2.095457720000000, 0.000586470000000 ] - [ -0.012117670000000, 0.022864180000000, -1.811900400000000 ] - # 51 (Br) - [ -1.427891859999999, -0.340881680000000, 0.298710720000000 ] - [ -0.209765970000000, -2.369408910000000, -0.224163010000000 ] - [ 0.096862520000000, -0.253800670000000, -2.826131080000000 ] - # 52 (Br) - [ -1.427891859999999, -0.340881680000000, -0.298710720000000 ] - [ -0.209765970000000, -2.369408910000000, 0.224163010000000 ] - [ -0.096862520000000, 0.253800670000000, -2.826131080000000 ] - # 53 (Br) - [ -1.427891859999999, 0.340881680000000, 0.298710720000000 ] - [ 0.209765970000000, -2.369408910000000, 0.224163010000000 ] - [ 0.096862520000000, 0.253800670000000, -2.826131080000000 ] - # 54 (Br) - [ -1.811900400000000, -0.012117670000000, -0.022864180000000 ] - [ 0.114255940000000, -2.107649649999999, -0.405975390000000 ] - [ -0.000586470000000, -0.151871810000000, -2.095457720000000 ] - # 55 (Br) - [ -2.095457720000000, 0.000586470000000, -0.151871810000000 ] - [ 0.022864180000000, -1.811900400000000, 0.012117670000000 ] - [ -0.405975390000000, -0.114255940000000, -2.107649649999999 ] - # 56 (Br) - [ -2.369408910000000, 0.224163010000000, -0.209765970000000 ] - [ 0.253800670000000, -2.826131080000000, -0.096862520000000 ] - [ -0.340881680000000, -0.298710720000000, -1.427891859999999 ] - # 57 (Br) - [ -1.811900400000000, -0.012117670000000, 0.022864180000000 ] - [ 0.114255940000000, -2.107649649999999, 0.405975390000000 ] - [ 0.000586470000000, 0.151871810000000, -2.095457720000000 ] - # 58 (Br) - [ -1.811900400000000, 0.012117670000000, -0.022864180000000 ] - [ -0.114255940000000, -2.107649649999999, 0.405975390000000 ] - [ -0.000586470000000, 0.151871810000000, -2.095457720000000 ] - # 59 (Br) - [ -2.369408910000000, -0.224163010000000, 0.209765970000000 ] - [ -0.253800670000000, -2.826131080000000, -0.096862520000000 ] - [ 0.340881680000000, -0.298710720000000, -1.427891859999999 ] - # 60 (Br) - [ -1.427891859999999, 0.340881680000000, -0.298710720000000 ] - [ 0.209765970000000, -2.369408910000000, -0.224163010000000 ] - [ -0.096862520000000, -0.253800670000000, -2.826131080000000 ] - # 61 (Br) - [ -2.369408910000000, -0.224163010000000, -0.209765970000000 ] - [ -0.253800670000000, -2.826131080000000, 0.096862520000000 ] - [ -0.340881680000000, 0.298710720000000, -1.427891859999999 ] - # 62 (Br) - [ -2.826131080000000, -0.096862520000000, -0.253800670000000 ] - [ -0.298710720000000, -1.427891860000000, 0.340881680000000 ] - [ -0.224163010000000, 0.209765970000000, -2.369408910000000 ] - # 63 (Br) - [ -2.095457720000000, -0.000586470000000, -0.151871810000000 ] - [ -0.022864180000000, -1.811900400000000, -0.012117670000000 ] - [ -0.405975390000000, 0.114255940000000, -2.107649649999999 ] - # 64 (Br) - [ -2.107649649999999, 0.405975390000000, -0.114255940000000 ] - [ 0.151871810000000, -2.095457720000000, -0.000586470000000 ] - [ 0.012117670000000, -0.022864180000000, -1.811900400000000 ] - # 65 (Br) - [ -1.811900400000000, 0.012117670000000, 0.022864180000000 ] - [ -0.114255940000000, -2.107649649999999, -0.405975390000000 ] - [ 0.000586470000000, -0.151871810000000, -2.095457720000000 ] - # 66 (Br) - [ -2.369408910000000, 0.224163010000000, 0.209765970000000 ] - [ 0.253800670000000, -2.826131080000000, 0.096862520000000 ] - [ 0.340881680000000, 0.298710720000000, -1.427891859999999 ] - # 67 (Br) - [ -2.826131080000000, 0.096862520000000, -0.253800670000000 ] - [ 0.298710720000000, -1.427891860000000, -0.340881680000000 ] - [ -0.224163010000000, -0.209765970000000, -2.369408910000000 ] - # 68 (Br) - [ -2.826131080000000, -0.096862520000000, 0.253800670000000 ] - [ -0.298710720000000, -1.427891860000000, -0.340881680000000 ] - [ 0.224163010000000, -0.209765970000000, -2.369408910000000 ] dielectric_constant: - [ 9.429859219999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 9.429859219999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.429859219999999 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0170884806886788, 0.0123203383000140, 0.0213586772044961 ] - [ 0.0224923342603602, 0.0195458538303261, -0.0034719587502954 ] - [ -0.0285872078980472, 0.0064778862787031, 0.0063881557553037 ] - [ 0.0041676063720363, -0.0264781183864900, 0.0134736893180295 ] - [ -0.0052453424874516, -0.0151227314105094, -0.0253730048846195 ] - [ 0.0193871576723425, 0.0208942514714728, 0.0093577974350050 ] - [ 0.0035362163247566, -0.0296951629734331, 0.0023858897891086 ] - [ 0.0189746433470063, 0.0018443981198010, -0.0231637886674348 ] - [ -0.0299039416268901, 0.0021560181072046, 0.0010515993043725 ] - [ -0.0218451735160110, -0.0103430133932193, 0.0177710570311126 ] - [ 0.0260936832930908, 0.0111980944018607, 0.0096810316581906 ] - [ 0.0137491031551590, 0.0142559246595391, -0.0225328820733244 ] - [ -0.0090496716733660, 0.0204241297059610, 0.0200239448750330 ] - [ -0.0014527471578496, -0.0240288658971417, 0.0179026011906801 ] - [ 0.0006858896498059, -0.0067113156968218, -0.0292316232359047 ] - [ -0.0027494655298171, -0.0079513412233878, -0.0287961214758099 ] - [ -0.0017281895369320, -0.0108147000216292, 0.0279294759056917 ] - [ 0.0000482678813369, 0.0293025188394438, -0.0064311787314356 ] - [ 0.0280686142724740, -0.0004037727237435, -0.0105825261828463 ] - [ 0.0116227614649056, 0.0266923255340171, -0.0072409373368347 ] - [ -0.0267870593313556, -0.0093488167534058, 0.0097495167926250 ] - [ -0.0122557546987703, 0.0214276204367611, 0.0170485647249752 ] - [ -0.0182835493790274, 0.0099967458988667, 0.0215818649226187 ] - [ -0.0222230536302787, 0.0060569527638123, -0.0192210616398445 ] - [ -0.0137114615502284, -0.0142952248335264, 0.0225309202900268 ] - [ -0.0014291674744339, -0.0207132531025900, -0.0216545290006055 ] - [ -0.0082324393666141, 0.0058284759694642, 0.0282534212078538 ] - [ 0.0100121633887210, 0.0064355571308412, 0.0275379772077259 ] - [ -0.0144929863586788, -0.0244967652686145, 0.0094795483954435 ] - [ 0.0201466052188690, 0.0207189306876642, 0.0080523418528282 ] - [ 0.0011461061104852, -0.0298579603730653, 0.0026811645126640 ] - [ -0.0207355362538166, 0.0129517305726996, 0.0173864950878219 ] - [ -0.0094937355789101, -0.0128310675325875, -0.0254014308796161 ] - [ -0.0167925793340690, -0.0246977087165132, -0.0028341600983828 ] - [ -0.0198478935044454, -0.0220373608374272, -0.0045183902838538 ] - [ -0.0082412903700995, 0.0287232033068869, 0.0026568260814264 ] - [ -0.0244572029675800, 0.0156833146411440, 0.0074752167105360 ] - [ -0.0157836642575264, -0.0255088969655302, 0.0004148713145629 ] - [ -0.0027275697460542, -0.0177907785688421, -0.0240010116702367 ] - [ -0.0085606006427616, 0.0116958647899080, 0.0262663827629794 ] - [ -0.0203197107095017, 0.0058298565499004, 0.0212866655277370 ] - [ -0.0001039920081756, 0.0102523019823144, 0.0281936072492625 ] - [ -0.0077642563172645, -0.0074642979808168, -0.0280000103480944 ] - [ -0.0270375359627538, 0.0052816240069301, -0.0118775459128649 ] - [ 0.0230780362332615, -0.0191188803675933, -0.0013684506223923 ] - [ 0.0130331923768318, -0.0102624409208319, 0.0249963637918584 ] - [ -0.0055516569863399, -0.0294482469036378, 0.0014070746278741 ] - [ -0.0135448837414844, 0.0144828209866507, -0.0225118639987519 ] - [ -0.0021094320936317, -0.0173635463798339, 0.0243732959067442 ] - [ 0.0087644713590225, -0.0163490352163898, 0.0235773851240997 ] - [ -0.0187376148663198, 0.0189580106611511, -0.0137657408406941 ] - [ 0.0064618986909157, 0.0280059117431748, 0.0085972537907081 ] - [ -0.0023078272678866, -0.0135779284207485, -0.0266517127611459 ] - [ -0.0224790624369966, -0.0133240536346835, -0.0147363953086799 ] - [ -0.0151277418714665, 0.0098935950111083, -0.0239430199353894 ] - [ 0.0257678546523603, 0.0010308993232692, -0.0153282390769493 ] - [ -0.0005399703457231, -0.0299121766526526, 0.0022293765779345 ] - [ 0.0199989479134767, -0.0216018292623340, 0.0057795376004501 ] - [ 0.0281338161554349, 0.0048752097919720, -0.0092043858033251 ] - [ 0.0237925751417282, -0.0182701002272089, 0.0003417686541478 ] - [ -0.0052872949214853, 0.0105561553459920, -0.0275791968107217 ] - [ -0.0205897674206371, 0.0081891560886894, -0.0202237286403657 ] - [ 0.0190722932793782, -0.0012312698645234, -0.0231242643901617 ] - [ -0.0123930403559087, 0.0145036161595360, 0.0231529192335149 ] - [ -0.0256112841387271, -0.0151050366961457, -0.0039874793006955 ] - [ -0.0089134759222171, -0.0103146751088425, -0.0267237239991563 ] - [ 0.0205121988070980, -0.0084457312522183, 0.0201970127423189 ] - [ -0.0202131204348402, -0.0041419142670832, 0.0217778398490479 ] - # 2 - [ 0.0122901069263596, -0.0073015037901062, 0.0263750130642946 ] - [ -0.0108035335151088, 0.0117958437482461, 0.0253799474754162 ] - [ -0.0108295989421364, -0.0180106405451899, 0.0214087975819391 ] - [ 0.0082165288274069, -0.0288268106782001, 0.0012262300565554 ] - [ 0.0188975047019518, -0.0127640206577475, -0.0194926676647478 ] - [ 0.0081542939155866, -0.0195654424233594, -0.0212297186395966 ] - [ 0.0227255805713333, 0.0188573932501743, 0.0052864645562151 ] - [ 0.0267476687440912, 0.0115421045895175, 0.0071653358889172 ] - [ 0.0136665102088676, -0.0186504693665815, 0.0191150854331631 ] - [ -0.0087035858291680, -0.0208985095671482, -0.0196850169313141 ] - [ -0.0115387107017196, 0.0226774754682742, 0.0158930884892724 ] - [ 0.0270490035467443, -0.0018337199153354, 0.0128447996636894 ] - [ -0.0027805044197678, 0.0246568557412110, 0.0168614430025654 ] - [ -0.0156661005433930, -0.0254552448329715, -0.0025697868117370 ] - [ -0.0279388853445261, -0.0083598660627252, -0.0070378494668982 ] - [ -0.0181938151219849, 0.0237361436597158, -0.0023623241675021 ] - [ 0.0017309071647888, 0.0134773807620459, 0.0267462926062981 ] - [ 0.0291357392914194, 0.0062983137291379, 0.0033822980518865 ] - [ -0.0222635215864338, -0.0199387751303780, 0.0026040070796024 ] - [ 0.0168140415171831, -0.0207738667472933, 0.0136284433529344 ] - [ -0.0027119590235609, 0.0086975170972324, 0.0285831851723680 ] - [ 0.0175784850005246, -0.0184020013273220, -0.0158859438572460 ] - [ -0.0156141803362902, -0.0086494348837146, -0.0241119192230355 ] - [ -0.0278259548699744, 0.0098159333599315, 0.0054188271653125 ] - [ -0.0130182971591358, -0.0254839223851197, -0.0090052006610420 ] - [ 0.0168268512592262, -0.0248224192712555, 0.0008393915783962 ] - [ -0.0174564405458808, 0.0176165754285239, 0.0168798386733777 ] - [ 0.0112709799875761, -0.0258422358338247, 0.0102539678772974 ] - [ -0.0209731425780662, 0.0116533353263916, 0.0180090828797799 ] - [ -0.0117177047514486, -0.0231085175740351, -0.0151225596672122 ] - [ 0.0060188030950391, -0.0226272833665900, 0.0187558006161077 ] - [ -0.0268510801478698, 0.0079187410676294, -0.0107848520989632 ] - [ -0.0216092663073219, 0.0064523356954104, 0.0197840080300472 ] - [ -0.0284166795189167, 0.0047156753649019, 0.0083818095284992 ] - [ -0.0152040094405190, -0.0149011853754192, -0.0211374731540929 ] - [ -0.0028733237563992, -0.0294577064748844, 0.0048977076097362 ] - [ 0.0217062769357401, -0.0181461377374842, -0.0099777365570158 ] - [ 0.0092472303905362, 0.0270583092519678, -0.0090739534123346 ] - [ -0.0030643736848395, -0.0286925228912515, -0.0082066280563136 ] - [ 0.0209411512837555, 0.0214469845984462, -0.0012227160524341 ] - [ 0.0212140991176757, -0.0194974728773957, -0.0083552707927778 ] - [ 0.0118497144074503, -0.0158842143283349, -0.0225227885403514 ] - [ -0.0133859916444439, 0.0262887673886419, 0.0054512326019679 ] - [ -0.0043536724056681, -0.0296824096287765, -0.0000097577476299 ] - [ -0.0206046999606602, 0.0171378233326227, -0.0134811479834242 ] - [ 0.0012166885567775, 0.0158638135134757, 0.0254334246566496 ] - [ -0.0088282390217399, -0.0190199948305304, -0.0214546496690490 ] - [ 0.0164632941912053, -0.0135816180829499, -0.0210831590285401 ] - [ -0.0165771449282166, 0.0176411027069580, 0.0177197562430035 ] - [ 0.0259060519746314, -0.0141596080219179, 0.0053274732991667 ] - [ -0.0137646555946408, 0.0260371091017005, -0.0057099217146183 ] - [ -0.0011494900152549, -0.0248973936105507, 0.0166972591794623 ] - [ -0.0145034832232683, 0.0211122957497195, -0.0156179365656527 ] - [ 0.0070440920505390, 0.0120096894914279, 0.0265734477534064 ] - [ 0.0223408411503595, 0.0102652096147828, 0.0171904708562323 ] - [ -0.0173003069688693, -0.0243535110984535, -0.0027578752619352 ] - [ 0.0258752866847192, 0.0059268978793675, 0.0139764595127357 ] - [ 0.0113035752139447, 0.0214189578656269, -0.0177047290669243 ] - [ 0.0138429417432517, -0.0241797859391565, -0.0111225408890915 ] - [ -0.0295927449726640, -0.0011671390703752, -0.0047861499530701 ] - [ 0.0185332142190829, -0.0201779372322219, 0.0122217355462346 ] - [ -0.0188457660416672, -0.0047467531963638, 0.0228540026340147 ] - [ 0.0239361112233215, -0.0002838343167602, 0.0180826440982898 ] - [ -0.0235261561398553, 0.0182310051493256, 0.0037617055345167 ] - [ 0.0222631639802266, 0.0030203570442951, -0.0198803665186163 ] - [ -0.0228829446091212, 0.0184977202752047, -0.0058485203800767 ] - [ 0.0066630830140792, 0.0184161363484408, 0.0227255197243787 ] - [ 0.0158480524986877, 0.0198732899930978, 0.0159339755506615 ] - # 3 - [ 0.0002302475936029, 0.0297152284923870, -0.0041173027203344 ] - [ -0.0028645642310006, -0.0229121458778513, -0.0191527502734865 ] - [ 0.0298718524611732, -0.0025832839512458, 0.0009995371754644 ] - [ 0.0268856363736754, -0.0109320239742804, 0.0075929841701573 ] - [ -0.0257208356015976, 0.0153566919809380, -0.0016157435929589 ] - [ -0.0119066992519421, 0.0232143001912593, 0.0148096853293343 ] - [ -0.0268668316038259, 0.0092485448796306, -0.0096248520602200 ] - [ -0.0021562529052171, 0.0243227282284880, -0.0174285818393768 ] - [ -0.0005410469874623, -0.0196960446609128, -0.0226224024558111 ] - [ -0.0219405325993823, 0.0118301928290280, 0.0166930993791883 ] - [ 0.0115230673503238, 0.0001752709488577, 0.0276981623746845 ] - [ 0.0284322514819817, 0.0071171721313730, -0.0063994481416570 ] - [ 0.0011713492069355, 0.0296378201992986, 0.0044975054051616 ] - [ 0.0136573625871084, 0.0005349302774186, -0.0267056229427915 ] - [ -0.0075914923087187, -0.0202123364954830, 0.0208286028796949 ] - [ 0.0270085585713413, -0.0001793220306218, 0.0130577795780047 ] - [ -0.0257649119724434, 0.0146962686023653, -0.0044932171346790 ] - [ 0.0027938489960894, -0.0297939280745500, -0.0021251488596308 ] - [ -0.0248779617643809, 0.0161471573206303, 0.0045117988555362 ] - [ -0.0044991811435195, -0.0034553674111214, -0.0294587475139721 ] - [ -0.0277501009148144, 0.0106351108234922, -0.0041019893941423 ] - [ -0.0241032213000376, 0.0159431438285974, -0.0080530048939554 ] - [ 0.0221550135708334, -0.0199304266851512, -0.0034544848854790 ] - [ 0.0021950378042620, 0.0272383103685116, 0.0123796711307891 ] - [ -0.0172795674245982, -0.0149062370546304, -0.0194735884338231 ] - [ -0.0165934862620000, -0.0202006458613345, -0.0147170010687561 ] - [ 0.0133861455625765, 0.0226307600059678, 0.0144450617350637 ] - [ 0.0190181164760181, -0.0115427496967533, -0.0201265042951505 ] - [ 0.0080774721197253, 0.0177613963728541, -0.0227878749128001 ] - [ -0.0207947021400940, -0.0025959896843101, -0.0214672122191896 ] - [ -0.0060529110759420, -0.0285866603731715, -0.0067944916083315 ] - [ -0.0215656117927386, 0.0063461131208629, 0.0198658308726845 ] - [ 0.0170386144808154, -0.0246653131006066, 0.0011436547657361 ] - [ -0.0206935513950406, -0.0089644388452944, 0.0197842302566916 ] - [ -0.0192544681686328, -0.0229494143035577, -0.0016092975693659 ] - [ -0.0145111906039545, -0.0233353061459991, -0.0120369777904672 ] - [ 0.0081859177733924, 0.0157805240378289, -0.0241653845675744 ] - [ -0.0106990062562022, -0.0147986027184247, -0.0238019457757549 ] - [ 0.0176601506695856, 0.0132379204413311, 0.0203193636887705 ] - 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