# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/0df66216-193d-41ba-a272-a19c242f171d/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 Ba4SiP4 / P-43n (218) / materials id 14214](https://mdr.nims.go.jp/datasets/c94b5cd3-da6a-4df1-8e36-709e541e68ca) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P-43n" number: 218 Hall_symbol: "P -4n 2 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: - [ 12.957026160000000, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: P # 27 coordinates: [ 0.397867139999970, 0.602132860000030, 0.602132860000030 ] mass: 30.973762 reduced_to: 27 - symbol: P # 28 coordinates: [ 0.602132860000030, 0.602132860000030, 0.397867139999970 ] mass: 30.973762 reduced_to: 28 - symbol: P # 29 coordinates: [ 0.897867139999970, 0.102132860000030, 0.102132860000030 ] mass: 30.973762 reduced_to: 29 - symbol: P # 30 coordinates: [ 0.102132860000030, 0.102132860000030, 0.897867139999970 ] mass: 30.973762 reduced_to: 30 - symbol: P # 31 coordinates: [ 0.102132860000030, 0.897867139999970, 0.102132860000030 ] mass: 30.973762 reduced_to: 31 - symbol: P # 32 coordinates: [ 0.397867139999970, 0.397867139999970, 0.397867139999970 ] mass: 30.973762 reduced_to: 32 - symbol: P # 33 coordinates: [ 0.846539040000001, 0.891104460000002, 0.398196510000023 ] mass: 30.973762 reduced_to: 33 - symbol: P # 34 coordinates: [ 0.391104460000002, 0.346539040000001, 0.898196510000023 ] mass: 30.973762 reduced_to: 34 - symbol: P # 35 coordinates: [ 0.608895539999998, 0.653460959999999, 0.898196510000023 ] mass: 30.973762 reduced_to: 35 - symbol: P # 36 coordinates: [ 0.101803489999977, 0.608895539999998, 0.346539040000001 ] mass: 30.973762 reduced_to: 36 - symbol: P # 37 coordinates: [ 0.898196510000023, 0.608895539999998, 0.653460959999999 ] mass: 30.973762 reduced_to: 37 - symbol: P # 38 coordinates: [ 0.653460959999999, 0.101803489999977, 0.391104460000002 ] mass: 30.973762 reduced_to: 38 - symbol: P # 39 coordinates: [ 0.653460959999999, 0.898196510000023, 0.608895539999998 ] mass: 30.973762 reduced_to: 39 - symbol: P # 40 coordinates: [ 0.391104460000002, 0.653460959999999, 0.101803489999977 ] mass: 30.973762 reduced_to: 40 - symbol: Ba # 41 coordinates: [ 0.906851619999971, 0.866660040000027, 0.646116860000003 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 42 coordinates: [ 0.906851619999971, 0.133339959999973, 0.353883139999997 ] mass: 137.327000 reduced_to: 42 - symbol: Ba # 43 coordinates: [ 0.866660040000027, 0.646116860000003, 0.906851619999971 ] mass: 137.327000 reduced_to: 43 - symbol: Ba # 44 coordinates: [ 0.133339959999973, 0.646116860000003, 0.093148380000029 ] mass: 137.327000 reduced_to: 44 - symbol: Ba # 45 coordinates: [ 0.646116860000003, 0.906851619999971, 0.866660040000027 ] mass: 137.327000 reduced_to: 45 - symbol: Ba # 46 coordinates: [ 0.353883139999997, 0.093148380000029, 0.866660040000027 ] mass: 137.327000 reduced_to: 46 - symbol: Ba # 47 coordinates: [ 0.593148380000029, 0.853883139999997, 0.366660040000027 ] mass: 137.327000 reduced_to: 47 - symbol: Ba # 48 coordinates: [ 0.593148380000029, 0.146116860000003, 0.633339959999973 ] mass: 137.327000 reduced_to: 48 - symbol: Ba # 49 coordinates: [ 0.406851619999971, 0.853883139999997, 0.633339959999973 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 50 coordinates: [ 0.146116860000003, 0.633339959999973, 0.593148380000029 ] mass: 137.327000 reduced_to: 50 - symbol: Ba # 51 coordinates: [ 0.633339959999973, 0.406851619999971, 0.853883139999997 ] mass: 137.327000 reduced_to: 51 - symbol: Ba # 52 coordinates: [ 0.633339959999973, 0.593148380000029, 0.146116860000003 ] mass: 137.327000 reduced_to: 52 - symbol: Ba # 53 coordinates: [ 0.853883139999997, 0.366660040000027, 0.593148380000029 ] mass: 137.327000 reduced_to: 53 - symbol: Ba # 54 coordinates: [ 0.366660040000027, 0.593148380000029, 0.853883139999997 ] mass: 137.327000 reduced_to: 54 - symbol: Ba # 55 coordinates: [ 0.853883139999997, 0.633339959999973, 0.406851619999971 ] mass: 137.327000 reduced_to: 55 - symbol: Ba # 56 coordinates: [ 0.146116860000003, 0.366660040000027, 0.406851619999971 ] mass: 137.327000 reduced_to: 56 - symbol: Ba # 57 coordinates: [ 0.366660040000027, 0.406851619999971, 0.146116860000003 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 58 coordinates: [ 0.353883139999997, 0.906851619999971, 0.133339959999973 ] mass: 137.327000 reduced_to: 58 - symbol: Ba # 59 coordinates: [ 0.646116860000003, 0.093148380000029, 0.133339959999973 ] mass: 137.327000 reduced_to: 59 - symbol: Ba # 60 coordinates: [ 0.866660040000027, 0.353883139999997, 0.093148380000029 ] mass: 137.327000 reduced_to: 60 - symbol: Ba # 61 coordinates: [ 0.133339959999973, 0.353883139999997, 0.906851619999971 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 62 coordinates: [ 0.093148380000029, 0.133339959999973, 0.646116860000003 ] mass: 137.327000 reduced_to: 62 - symbol: Ba # 63 coordinates: [ 0.093148380000029, 0.866660040000027, 0.353883139999997 ] mass: 137.327000 reduced_to: 63 - symbol: Ba # 64 coordinates: [ 0.406851619999971, 0.146116860000003, 0.366660040000027 ] mass: 137.327000 reduced_to: 64 - symbol: Ba # 65 coordinates: [ 0.146127500000000, 0.146127500000000, 0.146127500000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 66 coordinates: [ 0.353872500000000, 0.646127500000000, 0.353872500000000 ] mass: 137.327000 reduced_to: 66 - symbol: Ba # 67 coordinates: [ 0.646127500000000, 0.353872500000000, 0.353872500000000 ] mass: 137.327000 reduced_to: 67 - symbol: Ba # 68 coordinates: [ 0.353872500000000, 0.353872500000000, 0.646127500000000 ] mass: 137.327000 reduced_to: 68 - symbol: Ba # 69 coordinates: [ 0.146127500000000, 0.853872500000000, 0.853872500000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 70 coordinates: [ 0.853872500000000, 0.853872500000000, 0.146127500000000 ] mass: 137.327000 reduced_to: 70 - symbol: Ba # 71 coordinates: [ 0.853872500000000, 0.146127500000000, 0.853872500000000 ] mass: 137.327000 reduced_to: 71 - symbol: Ba # 72 coordinates: [ 0.646127500000000, 0.646127500000000, 0.646127500000000 ] mass: 137.327000 reduced_to: 72nac: born_effective_charge: - # 1 (Si) - [ 2.233498130833335, -0.000000000000000, -0.006526110000000 ] - [ -0.000000000000000, 2.142590580833333, 0.000000000000000 ] - [ 0.006526110000000, 0.000000000000000, 2.233498130833335 ] - # 2 (Si) - [ 2.233498130833335, -0.000000000000000, 0.006526110000000 ] - [ -0.000000000000000, 2.142590580833333, 0.000000000000000 ] - [ -0.006526110000000, 0.000000000000000, 2.233498130833335 ] - # 3 (Si) - [ 2.233498130833335, -0.006526110000000, 0.000000000000000 ] - [ 0.006526110000000, 2.233498130833335, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.142590580833333 ] - # 4 (Si) - [ 2.233498130833335, 0.006526110000000, 0.000000000000000 ] - [ -0.006526110000000, 2.233498130833335, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.142590580833333 ] - # 5 (Si) - [ 2.142590580833333, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.233498130833335, -0.006526110000000 ] - [ 0.000000000000000, 0.006526110000000, 2.233498130833335 ] - # 6 (Si) - [ 2.242145890833335, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.242145890833335, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.242145890833335 ] - # 7 (Si) - [ 2.242145890833335, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.242145890833335, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.242145890833335 ] - # 8 (Si) - [ 2.142590580833333, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.233498130833335, 0.006526110000000 ] - [ 0.000000000000000, -0.006526110000000, 2.233498130833335 ] - # 9 (P) - [ -3.433227219166667, -0.469362310000000, 0.546159480000000 ] - [ -0.520027080000000, -3.161709429166667, 0.433375990000000 ] - [ 0.547361680000000, 0.365127710000000, -3.513840429166667 ] - # 10 (P) - [ -3.161709429166667, -0.520027080000000, -0.433375990000000 ] - [ -0.469362310000000, -3.433227219166667, -0.546159480000000 ] - [ -0.365127710000000, -0.547361680000000, -3.513840429166667 ] - # 11 (P) - [ -3.433227219166667, 0.546159480000000, 0.469362310000000 ] - [ 0.547361680000000, -3.513840429166667, -0.365127710000000 ] - [ 0.520027080000000, -0.433375990000000, -3.161709429166667 ] - # 12 (P) - [ -3.433227219166667, -0.546159480000000, -0.469362310000000 ] - [ -0.547361680000000, -3.513840429166667, -0.365127710000000 ] - [ -0.520027080000000, -0.433375990000000, -3.161709429166667 ] - # 13 (P) - [ -3.161709429166667, -0.520027080000000, 0.433375990000000 ] - [ -0.469362310000000, -3.433227219166667, 0.546159480000000 ] - [ 0.365127710000000, 0.547361680000000, -3.513840429166667 ] - # 14 (P) - [ -3.433227219166667, 0.546159480000000, -0.469362310000000 ] - [ 0.547361680000000, -3.513840429166667, 0.365127710000000 ] - [ -0.520027080000000, 0.433375990000000, -3.161709429166667 ] - # 15 (P) - [ -3.161709429166667, 0.520027080000000, -0.433375990000000 ] - [ 0.469362310000000, -3.433227219166667, 0.546159480000000 ] - [ -0.365127710000000, 0.547361680000000, -3.513840429166667 ] - # 16 (P) - [ -3.161709429166667, 0.520027080000000, 0.433375990000000 ] - [ 0.469362310000000, -3.433227219166667, -0.546159480000000 ] - [ 0.365127710000000, -0.547361680000000, -3.513840429166667 ] - # 17 (P) - [ -3.433227219166667, -0.546159480000000, 0.469362310000000 ] - [ -0.547361680000000, -3.513840429166667, 0.365127710000000 ] - [ 0.520027080000000, 0.433375990000000, -3.161709429166667 ] - # 18 (P) - [ -3.513840429166667, -0.365127710000000, -0.547361680000000 ] - [ -0.433375990000000, -3.161709429166667, -0.520027080000000 ] - [ -0.546159480000000, -0.469362310000000, -3.433227219166667 ] - # 19 (P) - [ -3.161709429166667, -0.433375990000000, -0.520027080000000 ] - [ -0.365127710000000, -3.513840429166667, -0.547361680000000 ] - [ -0.469362310000000, -0.546159480000000, -3.433227219166667 ] - # 20 (P) - [ -3.513840429166667, -0.365127710000000, 0.547361680000000 ] - [ -0.433375990000000, -3.161709429166667, 0.520027080000000 ] - [ 0.546159480000000, 0.469362310000000, -3.433227219166667 ] - # 21 (P) - [ -3.433227219166667, 0.469362310000000, 0.546159480000000 ] - [ 0.520027080000000, -3.161709429166667, -0.433375990000000 ] - [ 0.547361680000000, -0.365127710000000, -3.513840429166667 ] - # 22 (P) - [ -3.513840429166667, -0.547361680000000, -0.365127710000000 ] - [ -0.546159480000000, -3.433227219166667, -0.469362310000000 ] - [ -0.433375990000000, -0.520027080000000, -3.161709429166667 ] - # 23 (P) - [ -3.513840429166667, 0.547361680000000, 0.365127710000000 ] - [ 0.546159480000000, -3.433227219166667, -0.469362310000000 ] - [ 0.433375990000000, -0.520027080000000, -3.161709429166667 ] - # 24 (P) - [ -3.513840429166667, 0.365127710000000, -0.547361680000000 ] - [ 0.433375990000000, -3.161709429166667, 0.520027080000000 ] - [ -0.546159480000000, 0.469362310000000, -3.433227219166667 ] - # 25 (P) - [ -3.325526549166667, -0.353726380000000, -0.426338540000000 ] - [ -0.426338540000000, -3.325526549166667, -0.353726380000000 ] - [ -0.353726380000000, -0.426338540000000, -3.325526549166667 ] - # 26 (P) - [ -3.325526549166667, 0.426338540000000, -0.353726380000000 ] - [ 0.353726380000000, -3.325526549166667, 0.426338540000000 ] - [ -0.426338540000000, 0.353726380000000, -3.325526549166667 ] - # 27 (P) - [ -3.325526549166667, 0.426338540000000, 0.353726380000000 ] - [ 0.353726380000000, -3.325526549166667, -0.426338540000000 ] - [ 0.426338540000000, -0.353726380000000, -3.325526549166667 ] - # 28 (P) - [ -3.325526549166667, -0.426338540000000, 0.353726380000000 ] - [ -0.353726380000000, -3.325526549166667, 0.426338540000000 ] - [ 0.426338540000000, 0.353726380000000, -3.325526549166667 ] - # 29 (P) - [ -3.325526549166667, 0.353726380000000, 0.426338540000000 ] - [ 0.426338540000000, -3.325526549166667, -0.353726380000000 ] - [ 0.353726380000000, -0.426338540000000, -3.325526549166667 ] - # 30 (P) - [ -3.325526549166667, -0.353726380000000, 0.426338540000000 ] - [ -0.426338540000000, -3.325526549166667, 0.353726380000000 ] - [ 0.353726380000000, 0.426338540000000, -3.325526549166667 ] - # 31 (P) - [ -3.325526549166667, 0.353726380000000, -0.426338540000000 ] - [ 0.426338540000000, -3.325526549166667, 0.353726380000000 ] - [ -0.353726380000000, 0.426338540000000, -3.325526549166667 ] - # 32 (P) - [ -3.325526549166667, -0.426338540000000, -0.353726380000000 ] - [ -0.353726380000000, -3.325526549166667, -0.426338540000000 ] - [ -0.426338540000000, -0.353726380000000, -3.325526549166667 ] - # 33 (P) - [ -3.513840429166667, 0.365127710000000, 0.547361680000000 ] - [ 0.433375990000000, -3.161709429166667, -0.520027080000000 ] - [ 0.546159480000000, -0.469362310000000, -3.433227219166667 ] - # 34 (P) - [ -3.161709429166667, 0.433375990000000, -0.520027080000000 ] - [ 0.365127710000000, -3.513840429166667, 0.547361680000000 ] - [ -0.469362310000000, 0.546159480000000, -3.433227219166667 ] - # 35 (P) - [ -3.161709429166667, 0.433375990000000, 0.520027080000000 ] - [ 0.365127710000000, -3.513840429166667, -0.547361680000000 ] - [ 0.469362310000000, -0.546159480000000, -3.433227219166667 ] - # 36 (P) - [ -3.433227219166667, -0.469362310000000, -0.546159480000000 ] - [ -0.520027080000000, -3.161709429166667, -0.433375990000000 ] - [ -0.547361680000000, -0.365127710000000, -3.513840429166667 ] - # 37 (P) - [ -3.433227219166667, 0.469362310000000, -0.546159480000000 ] - [ 0.520027080000000, -3.161709429166667, 0.433375990000000 ] - [ -0.547361680000000, 0.365127710000000, -3.513840429166667 ] - # 38 (P) - [ -3.513840429166667, 0.547361680000000, -0.365127710000000 ] - [ 0.546159480000000, -3.433227219166667, 0.469362310000000 ] - [ -0.433375990000000, 0.520027080000000, -3.161709429166667 ] - # 39 (P) - [ -3.513840429166667, -0.547361680000000, 0.365127710000000 ] - [ -0.546159480000000, -3.433227219166667, 0.469362310000000 ] - [ 0.433375990000000, 0.520027080000000, -3.161709429166667 ] - # 40 (P) - [ -3.161709429166667, -0.433375990000000, 0.520027080000000 ] - [ -0.365127710000000, -3.513840429166667, 0.547361680000000 ] - [ 0.469362310000000, 0.546159480000000, -3.433227219166667 ] - # 41 (Ba) - [ 2.885360150833333, -0.485215000000000, 0.517008960000000 ] - [ -0.141745190000000, 2.678214460833334, -0.243364490000000 ] - [ 0.055590970000000, -0.434237770000000, 2.884748620833332 ] - # 42 (Ba) - [ 2.885360150833333, 0.485215000000000, -0.517008960000000 ] - [ 0.141745190000000, 2.678214460833334, -0.243364490000000 ] - [ -0.055590970000000, -0.434237770000000, 2.884748620833332 ] - # 43 (Ba) - [ 2.678214460833334, -0.243364490000000, -0.141745190000000 ] - [ -0.434237770000000, 2.884748620833332, 0.055590970000000 ] - [ -0.485215000000000, 0.517008960000000, 2.885360150833333 ] - # 44 (Ba) - [ 2.678214460833334, 0.243364490000000, -0.141745190000000 ] - [ 0.434237770000000, 2.884748620833332, -0.055590970000000 ] - [ -0.485215000000000, -0.517008960000000, 2.885360150833333 ] - # 45 (Ba) - [ 2.884748620833332, 0.055590970000000, -0.434237770000000 ] - [ 0.517008960000000, 2.885360150833333, -0.485215000000000 ] - [ -0.243364490000000, -0.141745190000000, 2.678214460833334 ] - # 46 (Ba) - [ 2.884748620833332, 0.055590970000000, 0.434237770000000 ] - [ 0.517008960000000, 2.885360150833333, 0.485215000000000 ] - [ 0.243364490000000, 0.141745190000000, 2.678214460833334 ] - # 47 (Ba) - [ 2.885360150833333, 0.517008960000000, 0.485215000000000 ] - [ 0.055590970000000, 2.884748620833332, 0.434237770000000 ] - [ 0.141745190000000, 0.243364490000000, 2.678214460833334 ] - # 48 (Ba) - [ 2.885360150833333, -0.517008960000000, -0.485215000000000 ] - [ -0.055590970000000, 2.884748620833332, 0.434237770000000 ] - [ -0.141745190000000, 0.243364490000000, 2.678214460833334 ] - # 49 (Ba) - [ 2.885360150833333, -0.517008960000000, 0.485215000000000 ] - [ -0.055590970000000, 2.884748620833332, -0.434237770000000 ] - [ 0.141745190000000, -0.243364490000000, 2.678214460833334 ] - # 50 (Ba) - [ 2.884748620833332, 0.434237770000000, -0.055590970000000 ] - [ 0.243364490000000, 2.678214460833334, -0.141745190000000 ] - [ -0.517008960000000, -0.485215000000000, 2.885360150833333 ] - # 51 (Ba) - [ 2.678214460833334, 0.141745190000000, -0.243364490000000 ] - [ 0.485215000000000, 2.885360150833333, -0.517008960000000 ] - [ -0.434237770000000, -0.055590970000000, 2.884748620833332 ] - # 52 (Ba) - [ 2.678214460833334, -0.141745190000000, 0.243364490000000 ] - [ -0.485215000000000, 2.885360150833333, -0.517008960000000 ] - [ 0.434237770000000, -0.055590970000000, 2.884748620833332 ] - # 53 (Ba) - [ 2.884748620833332, 0.434237770000000, 0.055590970000000 ] - [ 0.243364490000000, 2.678214460833334, 0.141745190000000 ] - [ 0.517008960000000, 0.485215000000000, 2.885360150833333 ] - # 54 (Ba) - [ 2.678214460833334, 0.141745190000000, 0.243364490000000 ] - [ 0.485215000000000, 2.885360150833333, 0.517008960000000 ] - [ 0.434237770000000, 0.055590970000000, 2.884748620833332 ] - # 55 (Ba) - [ 2.884748620833332, -0.434237770000000, -0.055590970000000 ] - [ -0.243364490000000, 2.678214460833334, 0.141745190000000 ] - [ -0.517008960000000, 0.485215000000000, 2.885360150833333 ] - # 56 (Ba) - [ 2.884748620833332, -0.434237770000000, 0.055590970000000 ] - [ -0.243364490000000, 2.678214460833334, -0.141745190000000 ] - [ 0.517008960000000, -0.485215000000000, 2.885360150833333 ] - # 57 (Ba) - [ 2.678214460833334, -0.141745190000000, -0.243364490000000 ] - [ -0.485215000000000, 2.885360150833333, 0.517008960000000 ] - [ -0.434237770000000, 0.055590970000000, 2.884748620833332 ] - # 58 (Ba) - [ 2.884748620833332, -0.055590970000000, -0.434237770000000 ] - [ -0.517008960000000, 2.885360150833333, 0.485215000000000 ] - [ -0.243364490000000, 0.141745190000000, 2.678214460833334 ] - # 59 (Ba) - [ 2.884748620833332, -0.055590970000000, 0.434237770000000 ] - [ -0.517008960000000, 2.885360150833333, -0.485215000000000 ] - [ 0.243364490000000, -0.141745190000000, 2.678214460833334 ] - # 60 (Ba) - [ 2.678214460833334, 0.243364490000000, 0.141745190000000 ] - [ 0.434237770000000, 2.884748620833332, 0.055590970000000 ] - [ 0.485215000000000, 0.517008960000000, 2.885360150833333 ] - # 61 (Ba) - [ 2.678214460833334, -0.243364490000000, 0.141745190000000 ] - [ -0.434237770000000, 2.884748620833332, -0.055590970000000 ] - [ 0.485215000000000, -0.517008960000000, 2.885360150833333 ] - # 62 (Ba) - [ 2.885360150833333, -0.485215000000000, -0.517008960000000 ] - [ -0.141745190000000, 2.678214460833334, 0.243364490000000 ] - [ -0.055590970000000, 0.434237770000000, 2.884748620833332 ] - # 63 (Ba) - [ 2.885360150833333, 0.485215000000000, 0.517008960000000 ] - [ 0.141745190000000, 2.678214460833334, 0.243364490000000 ] - [ 0.055590970000000, 0.434237770000000, 2.884748620833332 ] - # 64 (Ba) - [ 2.885360150833333, 0.517008960000000, -0.485215000000000 ] - [ 0.055590970000000, 2.884748620833332, -0.434237770000000 ] - [ -0.141745190000000, -0.243364490000000, 2.678214460833334 ] - # 65 (Ba) - [ 2.773047210833335, 0.093789410000000, 0.534632980000000 ] - [ 0.534632980000000, 2.773047210833335, 0.093789410000000 ] - [ 0.093789410000000, 0.534632980000000, 2.773047210833335 ] - # 66 (Ba) - [ 2.773047210833335, -0.534632980000000, 0.093789410000000 ] - [ -0.093789410000000, 2.773047210833335, -0.534632980000000 ] - [ 0.534632980000000, -0.093789410000000, 2.773047210833335 ] - # 67 (Ba) - [ 2.773047210833335, -0.534632980000000, -0.093789410000000 ] - [ -0.093789410000000, 2.773047210833335, 0.534632980000000 ] - [ -0.534632980000000, 0.093789410000000, 2.773047210833335 ] - # 68 (Ba) - [ 2.773047210833335, 0.534632980000000, -0.093789410000000 ] - [ 0.093789410000000, 2.773047210833335, -0.534632980000000 ] - [ -0.534632980000000, -0.093789410000000, 2.773047210833335 ] - # 69 (Ba) - [ 2.773047210833335, -0.093789410000000, -0.534632980000000 ] - [ -0.534632980000000, 2.773047210833335, 0.093789410000000 ] - [ -0.093789410000000, 0.534632980000000, 2.773047210833335 ] - # 70 (Ba) - [ 2.773047210833335, 0.093789410000000, -0.534632980000000 ] - [ 0.534632980000000, 2.773047210833335, -0.093789410000000 ] - [ -0.093789410000000, -0.534632980000000, 2.773047210833335 ] - # 71 (Ba) - [ 2.773047210833335, -0.093789410000000, 0.534632980000000 ] - [ -0.534632980000000, 2.773047210833335, -0.093789410000000 ] - [ 0.093789410000000, -0.534632980000000, 2.773047210833335 ] - # 72 (Ba) - [ 2.773047210833335, 0.534632980000000, 0.093789410000000 ] - [ 0.093789410000000, 2.773047210833335, 0.534632980000000 ] - [ 0.534632980000000, 0.093789410000000, 2.773047210833335 ] dielectric_constant: - [ 9.925358050000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 9.925358050000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.925358050000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0013458664179906, -0.0221492860731104, -0.0201890507462942 ] - [ -0.0080933141532411, -0.0184068528553808, 0.0222640075902185 ] - [ -0.0270270913508535, 0.0033964921576221, 0.0125698120167260 ] - [ 0.0123114270370405, 0.0224240670969890, 0.0156713107027257 ] - 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