# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/b44352d3-7f98-4e00-a9c6-18d8e88adbdc/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 BaTaF7 / Pa-3 (205) / materials id 559835](https://mdr.nims.go.jp/datasets/809dd005-0580-429e-9f6d-102c8a23ca7d) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pa-3" number: 205 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: - [ 9.907730680000000, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: Ta # 10 coordinates: [ 0.776388780000003, 0.276388780000003, 0.223611219999997 ] mass: 180.947880 reduced_to: 10 - symbol: Ta # 11 coordinates: [ 0.223611219999997, 0.723611219999997, 0.776388780000003 ] mass: 180.947880 reduced_to: 11 - symbol: Ta # 12 coordinates: [ 0.276388780000003, 0.223611219999997, 0.776388780000003 ] mass: 180.947880 reduced_to: 12 - symbol: Ta # 13 coordinates: [ 0.776388780000003, 0.223611219999997, 0.723611219999997 ] mass: 180.947880 reduced_to: 13 - symbol: Ta # 14 coordinates: [ 0.276388780000003, 0.276388780000003, 0.276388780000003 ] mass: 180.947880 reduced_to: 14 - symbol: Ta # 15 coordinates: [ 0.723611219999997, 0.776388780000003, 0.223611219999997 ] mass: 180.947880 reduced_to: 15 - symbol: Ta # 16 coordinates: [ 0.223611219999997, 0.776388780000003, 0.276388780000003 ] mass: 180.947880 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.600492109999996, 0.865214070000003, 0.776414070000003 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.446130199999996, 0.383388689999999, 0.243161870000003 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.743161870000003, 0.053869800000004, 0.616611310000001 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.223585929999997, 0.399507890000004, 0.134785929999997 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.163599530000002, 0.336400469999998, 0.663599530000002 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.383388689999999, 0.256838129999997, 0.946130199999996 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.883388689999999, 0.243161870000003, 0.053869800000004 ] mass: 18.998403 reduced_to: 23 - symbol: F # 24 coordinates: [ 0.116611310000001, 0.743161870000003, 0.446130199999996 ] mass: 18.998403 reduced_to: 24 - symbol: F # 25 coordinates: [ 0.723585929999997, 0.399507890000004, 0.365214070000003 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.116611310000001, 0.756838129999997, 0.946130199999996 ] mass: 18.998403 reduced_to: 26 - symbol: F # 27 coordinates: [ 0.553869800000004, 0.616611310000001, 0.756838129999997 ] mass: 18.998403 reduced_to: 27 - symbol: F # 28 coordinates: [ 0.865214070000003, 0.776414070000003, 0.600492109999996 ] mass: 18.998403 reduced_to: 28 - symbol: F # 29 coordinates: [ 0.399507890000004, 0.365214070000003, 0.723585929999997 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.634785929999997, 0.223585929999997, 0.100492109999996 ] mass: 18.998403 reduced_to: 30 - symbol: F # 31 coordinates: [ 0.865214070000003, 0.723585929999997, 0.100492109999996 ] mass: 18.998403 reduced_to: 31 - symbol: F # 32 coordinates: [ 0.836400469999998, 0.836400469999998, 0.836400469999998 ] mass: 18.998403 reduced_to: 32 - symbol: F # 33 coordinates: [ 0.756838129999997, 0.946130199999996, 0.116611310000001 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.336400469999998, 0.663599530000002, 0.163599530000002 ] mass: 18.998403 reduced_to: 34 - symbol: F # 35 coordinates: [ 0.616611310000001, 0.743161870000003, 0.053869800000004 ] mass: 18.998403 reduced_to: 35 - symbol: F # 36 coordinates: [ 0.243161870000003, 0.053869800000004, 0.883388689999999 ] mass: 18.998403 reduced_to: 36 - symbol: F # 37 coordinates: [ 0.776414070000003, 0.899507890000004, 0.365214070000003 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.256838129999997, 0.553869800000004, 0.883388689999999 ] mass: 18.998403 reduced_to: 38 - symbol: F # 39 coordinates: [ 0.100492109999996, 0.865214070000003, 0.723585929999997 ] mass: 18.998403 reduced_to: 39 - symbol: F # 40 coordinates: [ 0.243161870000003, 0.446130199999996, 0.383388689999999 ] mass: 18.998403 reduced_to: 40 - symbol: F # 41 coordinates: [ 0.256838129999997, 0.946130199999996, 0.383388689999999 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.223585929999997, 0.100492109999996, 0.634785929999997 ] mass: 18.998403 reduced_to: 42 - symbol: F # 43 coordinates: [ 0.946130199999996, 0.116611310000001, 0.756838129999997 ] mass: 18.998403 reduced_to: 43 - symbol: F # 44 coordinates: [ 0.600492109999996, 0.634785929999997, 0.276414070000003 ] mass: 18.998403 reduced_to: 44 - symbol: F # 45 coordinates: [ 0.663599530000002, 0.336400469999998, 0.836400469999998 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.365214070000003, 0.776414070000003, 0.899507890000004 ] mass: 18.998403 reduced_to: 46 - symbol: F # 47 coordinates: [ 0.723585929999997, 0.100492109999996, 0.865214070000003 ] mass: 18.998403 reduced_to: 47 - symbol: F # 48 coordinates: [ 0.663599530000002, 0.163599530000002, 0.336400469999998 ] mass: 18.998403 reduced_to: 48 - symbol: F # 49 coordinates: [ 0.883388689999999, 0.256838129999997, 0.553869800000004 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.383388689999999, 0.243161870000003, 0.446130199999996 ] mass: 18.998403 reduced_to: 50 - symbol: F # 51 coordinates: [ 0.743161870000003, 0.446130199999996, 0.116611310000001 ] mass: 18.998403 reduced_to: 51 - symbol: F # 52 coordinates: [ 0.100492109999996, 0.634785929999997, 0.223585929999997 ] mass: 18.998403 reduced_to: 52 - symbol: F # 53 coordinates: [ 0.399507890000004, 0.134785929999997, 0.223585929999997 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.134785929999997, 0.276414070000003, 0.899507890000004 ] mass: 18.998403 reduced_to: 54 - symbol: F # 55 coordinates: [ 0.053869800000004, 0.616611310000001, 0.743161870000003 ] mass: 18.998403 reduced_to: 55 - symbol: F # 56 coordinates: [ 0.276414070000003, 0.899507890000004, 0.134785929999997 ] mass: 18.998403 reduced_to: 56 - symbol: F # 57 coordinates: [ 0.336400469999998, 0.836400469999998, 0.663599530000002 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.134785929999997, 0.223585929999997, 0.399507890000004 ] mass: 18.998403 reduced_to: 58 - symbol: F # 59 coordinates: [ 0.899507890000004, 0.365214070000003, 0.776414070000003 ] mass: 18.998403 reduced_to: 59 - symbol: F # 60 coordinates: [ 0.163599530000002, 0.163599530000002, 0.163599530000002 ] mass: 18.998403 reduced_to: 60 - symbol: F # 61 coordinates: [ 0.899507890000004, 0.134785929999997, 0.276414070000003 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.553869800000004, 0.883388689999999, 0.256838129999997 ] mass: 18.998403 reduced_to: 62 - symbol: F # 63 coordinates: [ 0.776414070000003, 0.600492109999996, 0.865214070000003 ] mass: 18.998403 reduced_to: 63 - symbol: F # 64 coordinates: [ 0.946130199999996, 0.383388689999999, 0.256838129999997 ] mass: 18.998403 reduced_to: 64 - symbol: F # 65 coordinates: [ 0.365214070000003, 0.723585929999997, 0.399507890000004 ] mass: 18.998403 reduced_to: 65 - symbol: F # 66 coordinates: [ 0.053869800000004, 0.883388689999999, 0.243161870000003 ] mass: 18.998403 reduced_to: 66 - symbol: F # 67 coordinates: [ 0.836400469999998, 0.663599530000002, 0.336400469999998 ] mass: 18.998403 reduced_to: 67 - symbol: F # 68 coordinates: [ 0.756838129999997, 0.553869800000004, 0.616611310000001 ] mass: 18.998403 reduced_to: 68 - symbol: F # 69 coordinates: [ 0.276414070000003, 0.600492109999996, 0.634785929999997 ] mass: 18.998403 reduced_to: 69 - symbol: F # 70 coordinates: [ 0.446130199999996, 0.116611310000001, 0.743161870000003 ] mass: 18.998403 reduced_to: 70 - symbol: F # 71 coordinates: [ 0.616611310000001, 0.756838129999997, 0.553869800000004 ] mass: 18.998403 reduced_to: 71 - symbol: F # 72 coordinates: [ 0.634785929999997, 0.276414070000003, 0.600492109999996 ] mass: 18.998403 reduced_to: 72nac: born_effective_charge: - # 1 (Ba) - [ 2.884547508888888, 0.000440790000000, 0.112015100000000 ] - [ 0.112015100000000, 2.884547508888888, 0.000440790000000 ] - [ 0.000440790000000, 0.112015100000000, 2.884547508888888 ] - # 2 (Ba) - [ 2.895548648888889, 0.006286630000000, -0.077742940000000 ] - [ 0.077742940000000, 2.895548648888889, -0.006286630000000 ] - [ -0.006286630000000, -0.077742940000000, 2.895548648888889 ] - # 3 (Ba) - [ 2.895548648888889, -0.006286630000000, 0.077742940000000 ] - [ -0.077742940000000, 2.895548648888889, -0.006286630000000 ] - [ 0.006286630000000, -0.077742940000000, 2.895548648888889 ] - # 4 (Ba) - [ 2.884547508888888, -0.000440790000000, 0.112015100000000 ] - [ -0.112015100000000, 2.884547508888888, -0.000440790000000 ] - [ 0.000440790000000, -0.112015100000000, 2.884547508888888 ] - # 5 (Ba) - [ 2.895548648888889, 0.006286630000000, 0.077742940000000 ] - [ 0.077742940000000, 2.895548648888889, 0.006286630000000 ] - [ 0.006286630000000, 0.077742940000000, 2.895548648888889 ] - # 6 (Ba) - [ 2.884547508888888, -0.000440790000000, -0.112015100000000 ] - [ -0.112015100000000, 2.884547508888888, 0.000440790000000 ] - [ -0.000440790000000, 0.112015100000000, 2.884547508888888 ] - # 7 (Ba) - [ 2.895548648888889, -0.006286630000000, -0.077742940000000 ] - [ -0.077742940000000, 2.895548648888889, 0.006286630000000 ] - [ -0.006286630000000, 0.077742940000000, 2.895548648888889 ] - # 8 (Ba) - [ 2.884547508888888, 0.000440790000000, -0.112015100000000 ] - [ 0.112015100000000, 2.884547508888888, -0.000440790000000 ] - [ -0.000440790000000, -0.112015100000000, 2.884547508888888 ] - # 9 (Ta) - [ 5.116727538888889, 0.035635080000000, 0.178402940000000 ] - [ 0.178402940000000, 5.116727538888889, 0.035635080000000 ] - [ 0.035635080000000, 0.178402940000000, 5.116727538888889 ] - # 10 (Ta) - [ 5.116727538888889, 0.035635080000000, -0.178402940000000 ] - [ 0.178402940000000, 5.116727538888889, -0.035635080000000 ] - [ -0.035635080000000, -0.178402940000000, 5.116727538888889 ] - # 11 (Ta) - [ 5.116727538888889, 0.035635080000000, -0.178402940000000 ] - [ 0.178402940000000, 5.116727538888889, -0.035635080000000 ] - [ -0.035635080000000, -0.178402940000000, 5.116727538888889 ] - # 12 (Ta) - [ 5.116727538888889, -0.035635080000000, 0.178402940000000 ] - [ -0.178402940000000, 5.116727538888889, -0.035635080000000 ] - [ 0.035635080000000, -0.178402940000000, 5.116727538888889 ] - # 13 (Ta) - [ 5.116727538888889, -0.035635080000000, -0.178402940000000 ] - [ -0.178402940000000, 5.116727538888889, 0.035635080000000 ] - [ -0.035635080000000, 0.178402940000000, 5.116727538888889 ] - # 14 (Ta) - [ 5.116727538888889, 0.035635080000000, 0.178402940000000 ] - [ 0.178402940000000, 5.116727538888889, 0.035635080000000 ] - [ 0.035635080000000, 0.178402940000000, 5.116727538888889 ] - # 15 (Ta) - [ 5.116727538888889, -0.035635080000000, 0.178402940000000 ] - [ -0.178402940000000, 5.116727538888889, -0.035635080000000 ] - [ 0.035635080000000, -0.178402940000000, 5.116727538888889 ] - # 16 (Ta) - [ 5.116727538888889, -0.035635080000000, -0.178402940000000 ] - [ -0.178402940000000, 5.116727538888889, 0.035635080000000 ] - [ -0.035635080000000, 0.178402940000000, 5.116727538888889 ] - # 17 (F) - [ -1.114183321111111, 0.617133080000000, 0.258383700000000 ] - [ 0.631882810000000, -1.356914491111112, -0.337220100000000 ] - [ 0.302545040000000, -0.355135560000000, -0.869499101111111 ] - # 18 (F) - [ -1.503451601111110, -0.544609020000000, 0.174239310000000 ] - [ -0.543857700000000, -1.057495081111111, 0.159921820000000 ] - [ 0.222743960000000, 0.167995370000000, -1.021897981111111 ] - # 19 (F) - [ -1.021897981111111, -0.222743960000000, -0.167995370000000 ] - [ -0.174239310000000, -1.503451601111110, -0.544609020000000 ] - [ -0.159921820000000, -0.543857700000000, -1.057495081111111 ] - # 20 (F) - [ -0.869499101111111, 0.302545040000000, -0.355135560000000 ] - [ 0.258383700000000, -1.114183321111111, 0.617133080000000 ] - [ -0.337220100000000, 0.631882810000000, -1.356914491111112 ] - # 21 (F) - [ -1.083334041111111, 0.514302050000000, -0.510924080000000 ] - [ 0.510924080000000, -1.083334041111111, 0.514302050000000 ] - [ -0.514302050000000, 0.510924080000000, -1.083334041111111 ] - # 22 (F) - [ -1.057495081111111, -0.159921820000000, -0.543857700000000 ] - [ -0.167995370000000, -1.021897981111111, -0.222743960000000 ] - [ -0.544609020000000, -0.174239310000000, -1.503451601111110 ] - # 23 (F) - [ -1.057495081111111, 0.159921820000000, 0.543857700000000 ] - [ 0.167995370000000, -1.021897981111111, -0.222743960000000 ] - [ 0.544609020000000, -0.174239310000000, -1.503451601111110 ] - # 24 (F) - [ -1.057495081111111, -0.159921820000000, 0.543857700000000 ] - [ -0.167995370000000, -1.021897981111111, 0.222743960000000 ] - [ 0.544609020000000, 0.174239310000000, -1.503451601111110 ] - # 25 (F) - [ -0.869499101111111, 0.302545040000000, 0.355135560000000 ] - [ 0.258383700000000, -1.114183321111111, -0.617133080000000 ] - [ 0.337220100000000, -0.631882810000000, -1.356914491111112 ] - # 26 (F) - [ -1.057495081111111, 0.159921820000000, 0.543857700000000 ] - [ 0.167995370000000, -1.021897981111111, -0.222743960000000 ] - [ 0.544609020000000, -0.174239310000000, -1.503451601111110 ] - # 27 (F) - [ -1.503451601111110, -0.544609020000000, 0.174239310000000 ] - [ -0.543857700000000, -1.057495081111111, 0.159921820000000 ] - [ 0.222743960000000, 0.167995370000000, -1.021897981111111 ] - # 28 (F) - [ -1.356914491111112, -0.337220100000000, 0.631882810000000 ] - [ -0.355135560000000, -0.869499101111111, 0.302545040000000 ] - [ 0.617133080000000, 0.258383700000000, -1.114183321111111 ] - # 29 (F) - [ -1.114183321111111, -0.617133080000000, 0.258383700000000 ] - [ -0.631882810000000, -1.356914491111112, 0.337220100000000 ] - [ 0.302545040000000, 0.355135560000000, -0.869499101111111 ] - # 30 (F) - [ -1.356914491111112, -0.337220100000000, -0.631882810000000 ] - [ -0.355135560000000, -0.869499101111111, -0.302545040000000 ] - [ -0.617133080000000, -0.258383700000000, -1.114183321111111 ] - # 31 (F) - [ -1.356914491111112, 0.337220100000000, 0.631882810000000 ] - [ 0.355135560000000, -0.869499101111111, -0.302545040000000 ] - [ 0.617133080000000, -0.258383700000000, -1.114183321111111 ] - # 32 (F) - [ -1.083334041111111, -0.514302050000000, -0.510924080000000 ] - [ -0.510924080000000, -1.083334041111111, -0.514302050000000 ] - [ -0.514302050000000, -0.510924080000000, -1.083334041111111 ] - # 33 (F) - [ -1.021897981111111, -0.222743960000000, 0.167995370000000 ] - [ -0.174239310000000, -1.503451601111110, 0.544609020000000 ] - [ 0.159921820000000, 0.543857700000000, -1.057495081111111 ] - # 34 (F) - [ -1.083334041111111, 0.514302050000000, 0.510924080000000 ] - [ 0.510924080000000, -1.083334041111111, -0.514302050000000 ] - [ 0.514302050000000, -0.510924080000000, -1.083334041111111 ] - # 35 (F) - [ -1.057495081111111, -0.159921820000000, -0.543857700000000 ] - [ -0.167995370000000, -1.021897981111111, -0.222743960000000 ] - [ -0.544609020000000, -0.174239310000000, -1.503451601111110 ] - # 36 (F) - [ -1.021897981111111, -0.222743960000000, 0.167995370000000 ] - [ -0.174239310000000, -1.503451601111110, 0.544609020000000 ] - [ 0.159921820000000, 0.543857700000000, -1.057495081111111 ] - # 37 (F) - [ -0.869499101111111, -0.302545040000000, -0.355135560000000 ] - [ -0.258383700000000, -1.114183321111111, -0.617133080000000 ] - [ -0.337220100000000, -0.631882810000000, -1.356914491111112 ] - # 38 (F) - [ -1.021897981111111, 0.222743960000000, -0.167995370000000 ] - [ 0.174239310000000, -1.503451601111110, 0.544609020000000 ] - [ -0.159921820000000, 0.543857700000000, -1.057495081111111 ] - # 39 (F) - [ -1.114183321111111, 0.617133080000000, -0.258383700000000 ] - [ 0.631882810000000, -1.356914491111112, 0.337220100000000 ] - [ -0.302545040000000, 0.355135560000000, -0.869499101111111 ] - # 40 (F) - [ -1.021897981111111, 0.222743960000000, 0.167995370000000 ] - [ 0.174239310000000, -1.503451601111110, -0.544609020000000 ] - [ 0.159921820000000, -0.543857700000000, -1.057495081111111 ] - # 41 (F) - [ -1.021897981111111, -0.222743960000000, -0.167995370000000 ] - [ -0.174239310000000, -1.503451601111110, -0.544609020000000 ] - [ -0.159921820000000, -0.543857700000000, -1.057495081111111 ] - # 42 (F) - [ -0.869499101111111, -0.302545040000000, -0.355135560000000 ] - [ -0.258383700000000, -1.114183321111111, -0.617133080000000 ] - [ -0.337220100000000, -0.631882810000000, -1.356914491111112 ] - # 43 (F) - [ -1.503451601111110, 0.544609020000000, -0.174239310000000 ] - [ 0.543857700000000, -1.057495081111111, 0.159921820000000 ] - [ -0.222743960000000, 0.167995370000000, -1.021897981111111 ] - # 44 (F) - [ -1.114183321111111, -0.617133080000000, 0.258383700000000 ] - [ -0.631882810000000, -1.356914491111112, 0.337220100000000 ] - [ 0.302545040000000, 0.355135560000000, -0.869499101111111 ] - # 45 (F) - [ -1.083334041111111, 0.514302050000000, 0.510924080000000 ] - [ 0.510924080000000, -1.083334041111111, -0.514302050000000 ] - [ 0.514302050000000, -0.510924080000000, -1.083334041111111 ] - # 46 (F) - [ -1.356914491111112, -0.337220100000000, -0.631882810000000 ] - [ -0.355135560000000, -0.869499101111111, -0.302545040000000 ] - [ -0.617133080000000, -0.258383700000000, -1.114183321111111 ] - # 47 (F) - [ -0.869499101111111, -0.302545040000000, 0.355135560000000 ] - [ -0.258383700000000, -1.114183321111111, 0.617133080000000 ] - [ 0.337220100000000, 0.631882810000000, -1.356914491111112 ] - # 48 (F) - [ -1.083334041111111, -0.514302050000000, 0.510924080000000 ] - [ -0.510924080000000, -1.083334041111111, 0.514302050000000 ] - [ 0.514302050000000, 0.510924080000000, -1.083334041111111 ] - # 49 (F) - [ -1.057495081111111, -0.159921820000000, 0.543857700000000 ] - [ -0.167995370000000, -1.021897981111111, 0.222743960000000 ] - [ 0.544609020000000, 0.174239310000000, -1.503451601111110 ] - # 50 (F) - [ -1.057495081111111, 0.159921820000000, -0.543857700000000 ] - [ 0.167995370000000, -1.021897981111111, 0.222743960000000 ] - [ -0.544609020000000, 0.174239310000000, -1.503451601111110 ] - # 51 (F) - [ -1.021897981111111, 0.222743960000000, -0.167995370000000 ] - [ 0.174239310000000, -1.503451601111110, 0.544609020000000 ] - [ -0.159921820000000, 0.543857700000000, -1.057495081111111 ] - # 52 (F) - [ -1.114183321111111, -0.617133080000000, -0.258383700000000 ] - [ -0.631882810000000, -1.356914491111112, -0.337220100000000 ] - [ -0.302545040000000, -0.355135560000000, -0.869499101111111 ] - # 53 (F) - [ -1.114183321111111, 0.617133080000000, 0.258383700000000 ] - [ 0.631882810000000, -1.356914491111112, -0.337220100000000 ] - [ 0.302545040000000, -0.355135560000000, -0.869499101111111 ] - # 54 (F) - [ -1.356914491111112, 0.337220100000000, 0.631882810000000 ] - [ 0.355135560000000, -0.869499101111111, -0.302545040000000 ] - [ 0.617133080000000, -0.258383700000000, -1.114183321111111 ] - # 55 (F) - [ -1.503451601111110, -0.544609020000000, -0.174239310000000 ] - [ -0.543857700000000, -1.057495081111111, -0.159921820000000 ] - [ -0.222743960000000, -0.167995370000000, -1.021897981111111 ] - # 56 (F) - [ -0.869499101111111, -0.302545040000000, 0.355135560000000 ] - [ -0.258383700000000, -1.114183321111111, 0.617133080000000 ] - [ 0.337220100000000, 0.631882810000000, -1.356914491111112 ] - # 57 (F) - [ -1.083334041111111, -0.514302050000000, 0.510924080000000 ] - [ -0.510924080000000, -1.083334041111111, 0.514302050000000 ] - [ 0.514302050000000, 0.510924080000000, -1.083334041111111 ] - # 58 (F) - [ -1.356914491111112, -0.337220100000000, 0.631882810000000 ] - [ -0.355135560000000, -0.869499101111111, 0.302545040000000 ] - [ 0.617133080000000, 0.258383700000000, -1.114183321111111 ] - # 59 (F) - [ -1.114183321111111, -0.617133080000000, -0.258383700000000 ] - [ -0.631882810000000, -1.356914491111112, -0.337220100000000 ] - [ -0.302545040000000, -0.355135560000000, -0.869499101111111 ] - # 60 (F) - [ -1.083334041111111, -0.514302050000000, -0.510924080000000 ] - [ -0.510924080000000, -1.083334041111111, -0.514302050000000 ] - [ -0.514302050000000, -0.510924080000000, -1.083334041111111 ] - # 61 (F) - [ -1.114183321111111, 0.617133080000000, -0.258383700000000 ] - [ 0.631882810000000, -1.356914491111112, 0.337220100000000 ] - [ -0.302545040000000, 0.355135560000000, -0.869499101111111 ] - # 62 (F) - [ -1.503451601111110, 0.544609020000000, 0.174239310000000 ] - [ 0.543857700000000, -1.057495081111111, -0.159921820000000 ] - [ 0.222743960000000, -0.167995370000000, -1.021897981111111 ] - # 63 (F) - [ -0.869499101111111, 0.302545040000000, -0.355135560000000 ] - [ 0.258383700000000, -1.114183321111111, 0.617133080000000 ] - [ -0.337220100000000, 0.631882810000000, -1.356914491111112 ] - # 64 (F) - [ -1.503451601111110, -0.544609020000000, -0.174239310000000 ] - [ -0.543857700000000, -1.057495081111111, -0.159921820000000 ] - [ -0.222743960000000, -0.167995370000000, -1.021897981111111 ] - # 65 (F) - [ -1.356914491111112, 0.337220100000000, -0.631882810000000 ] - [ 0.355135560000000, -0.869499101111111, 0.302545040000000 ] - [ -0.617133080000000, 0.258383700000000, -1.114183321111111 ] - # 66 (F) - [ -1.503451601111110, 0.544609020000000, -0.174239310000000 ] - [ 0.543857700000000, -1.057495081111111, 0.159921820000000 ] - [ -0.222743960000000, 0.167995370000000, -1.021897981111111 ] - # 67 (F) - [ -1.083334041111111, 0.514302050000000, -0.510924080000000 ] - [ 0.510924080000000, -1.083334041111111, 0.514302050000000 ] - [ -0.514302050000000, 0.510924080000000, -1.083334041111111 ] - # 68 (F) - [ -1.021897981111111, 0.222743960000000, 0.167995370000000 ] - [ 0.174239310000000, -1.503451601111110, -0.544609020000000 ] - [ 0.159921820000000, -0.543857700000000, -1.057495081111111 ] - # 69 (F) - [ -0.869499101111111, 0.302545040000000, 0.355135560000000 ] - [ 0.258383700000000, -1.114183321111111, -0.617133080000000 ] - [ 0.337220100000000, -0.631882810000000, -1.356914491111112 ] - # 70 (F) - [ -1.503451601111110, 0.544609020000000, 0.174239310000000 ] - [ 0.543857700000000, -1.057495081111111, -0.159921820000000 ] - [ 0.222743960000000, -0.167995370000000, -1.021897981111111 ] - # 71 (F) - [ -1.057495081111111, 0.159921820000000, -0.543857700000000 ] - [ 0.167995370000000, -1.021897981111111, 0.222743960000000 ] - [ -0.544609020000000, 0.174239310000000, -1.503451601111110 ] - # 72 (F) - [ -1.356914491111112, 0.337220100000000, -0.631882810000000 ] - [ 0.355135560000000, -0.869499101111111, 0.302545040000000 ] - [ -0.617133080000000, 0.258383700000000, -1.114183321111111 ] dielectric_constant: - [ 2.651644560000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.651644560000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.651644560000001 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0187822769698792, 0.0233883075278751, -0.0004616739198694 ] - [ -0.0000912223578805, -0.0277915902098226, -0.0112968664722001 ] - [ -0.0035019482739068, -0.0270025295062726, 0.0125936396069509 ] - [ -0.0266223846589249, 0.0068708144179527, 0.0120016892272002 ] - [ -0.0033796616607143, 0.0258560765088696, -0.0148337855797695 ] - [ 0.0276518117826055, -0.0110152638825037, -0.0037471678289298 ] - [ -0.0005722593169284, -0.0231704840720165, 0.0190473406842692 ] - [ -0.0224452904748776, -0.0199029665874277, 0.0002843528056930 ] - [ -0.0237483695109173, -0.0040134301314115, 0.0178859532637546 ] - [ 0.0004200041724090, -0.0261539856645990, 0.0146898819039198 ] - [ 0.0054396999496963, 0.0193979453441979, 0.0222290211408596 ] - [ 0.0082916725081755, 0.0240267261838881, -0.0159362666864492 ] - [ 0.0037189253117055, -0.0109387126302739, -0.0276859921353424 ] - [ -0.0252764652802323, 0.0008501834570543, 0.0161362167507307 ] - [ 0.0142933376258313, -0.0040341618722194, 0.0260658020690468 ] - [ 0.0069128049432496, 0.0284604714552877, 0.0064972834599807 ] - [ -0.0181205640982909, 0.0145776377369454, -0.0189509270161150 ] - [ -0.0241338180131374, 0.0038629407662603, 0.0173964512687252 ] - [ -0.0118347398541684, 0.0275536883710319, -0.0008562649918207 ] - [ 0.0116753114518197, -0.0053967165771179, 0.0271028144791139 ] - [ 0.0229389664151991, 0.0011403922904117, -0.0193003452100303 ] - [ -0.0298636719361098, 0.0008056659906417, -0.0027408029487604 ] - [ 0.0120897442289268, -0.0246651264874944, 0.0120610787177199 ] - [ 0.0203638183490172, 0.0084928574747614, -0.0203269838923934 ] - [ -0.0180844098866578, 0.0002422732544002, 0.0239352339182544 ] - [ -0.0238620724265813, -0.0128100557777447, 0.0129036417526083 ] - [ -0.0079783122697594, -0.0288726196901078, 0.0016487466623483 ] - [ -0.0248931750588659, 0.0164101842079917, 0.0033220008652071 ] - [ 0.0024752619969890, 0.0182401658843114, -0.0236890148921196 ] - [ -0.0062689655176512, -0.0285034550400297, -0.0069464467261693 ] - [ -0.0244871533112768, 0.0021684468504921, -0.0171952656555987 ] - [ -0.0039756133178088, -0.0287806275253043, -0.0074746222645001 ] - [ 0.0138795132273483, 0.0089653256201564, -0.0250396096035148 ] - [ 0.0095500843108144, -0.0085595052860047, -0.0271206703256980 ] - [ -0.0050694281651792, -0.0295633427994507, 0.0005564715628446 ] - [ 0.0075414663847019, 0.0290360826839652, 0.0001794077432808 ] - [ -0.0157536679499659, 0.0254821861049030, -0.0015748452105864 ] - [ 0.0228347852994866, 0.0194556943500068, -0.0002203126992808 ] - [ 0.0172373905201250, -0.0181572524286263, 0.0165283560071730 ] - [ -0.0088794202140114, -0.0056342050290657, 0.0280964700692713 ] - [ 0.0165051972611386, -0.0038393561821396, 0.0247555611424498 ] - [ -0.0281525978530945, 0.0000871550268140, 0.0103645375257770 ] - [ -0.0187420771200183, 0.0229724285943453, 0.0045828015127203 ] - [ 0.0016966972179064, 0.0054195821407004, 0.0294575855760609 ] - [ -0.0229003223970829, 0.0047964287550987, 0.0187768342727662 ] - [ -0.0131402734762307, -0.0037468387583401, -0.0267075721900900 ] - [ 0.0143233985005072, 0.0174639084461945, 0.0197446741471873 ] - [ 0.0045515532187050, -0.0024141949255587, 0.0295542725533670 ] - [ 0.0052850154411335, -0.0007212518109328, -0.0295219987062564 ] - [ 0.0249845081636960, 0.0148086770000717, -0.0075151471925543 ] - [ -0.0011591163348856, 0.0142476298482657, -0.0263753955994789 ] - [ 0.0069828143486251, 0.0042249138973704, -0.0288685019758983 ] - [ -0.0286600254925069, -0.0057666491997506, 0.0067341440269621 ] - [ 0.0260622131457441, -0.0061689742035874, -0.0135168340679789 ] - [ 0.0088339902334903, -0.0222781433438648, 0.0180456350873226 ] - [ 0.0259408177646204, 0.0127877079761063, 0.0079717312059918 ] - [ 0.0048571073891334, 0.0279655602594439, -0.0097126694160688 ] - [ -0.0261475957524295, -0.0098613571509986, -0.0109113185045612 ] - [ 0.0249811112654192, 0.0122567922704111, 0.0112122755578310 ] - [ 0.0085443041675853, 0.0058109894477184, 0.0281642906519992 ] - [ -0.0165731925432996, 0.0226416895857317, 0.0106152334701640 ] - [ 0.0187168620516095, -0.0103479533920782, 0.0210380354485964 ] - [ 0.0208858114982567, -0.0214549605101998, 0.0018621352166422 ] - [ 0.0072414253527697, -0.0280826158674996, 0.0076764864944013 ] - [ -0.0093059505483432, 0.0269256252475193, -0.0094026586358297 ] - [ -0.0046389708371187, 0.0291605962201388, 0.0053046750756656 ] - [ -0.0257364737412894, -0.0072226065674803, -0.0136186590285283 ] - [ -0.0223946495597363, 0.0184281561266745, -0.0076735085109429 ] - [ 0.0114750495739766, 0.0179391720432028, -0.0211307677020772 ] - [ 0.0108012770766445, -0.0276772963277475, 0.0041592885809484 ] - [ -0.0175831291724615, 0.0103440826475917, 0.0219962160992368 ] - [ 0.0056342908085826, -0.0188684188760416, 0.0226326652474374 ] - # 2 - [ -0.0038247421605477, 0.0280230016111883, 0.0100041355500948 ] - [ 0.0035954910893888, 0.0289397708792494, 0.0070400358864622 ] - [ 0.0113941273070322, 0.0252969025801587, 0.0114122996263289 ] - [ 0.0281594758077691, -0.0098556353429782, -0.0031480746842958 ] - [ -0.0295587836483779, 0.0048934821106704, -0.0015271352464453 ] - [ 0.0093595748175770, -0.0191113252547143, 0.0211460541530257 ] - [ -0.0105571611767676, -0.0127381656563830, 0.0250256964657988 ] - [ 0.0292347502072214, -0.0022353691566989, -0.0063507877507163 ] - [ -0.0256408194481616, 0.0153723901248340, 0.0024975988222062 ] - [ 0.0142386228552116, -0.0183767666600979, -0.0189619636722403 ] - [ 0.0099362395354020, -0.0100075354409943, -0.0264786778048368 ] - [ 0.0033297922137178, 0.0035908935583494, -0.0295976007011729 ] - [ -0.0256353262295849, 0.0027587980130361, 0.0153368537394743 ] - [ 0.0011076251827579, 0.0289216393863676, -0.0078937913361977 ] - [ -0.0083980768375915, -0.0071686986955292, 0.0278941223995778 ] - [ 0.0178691350104700, -0.0215464539289948, -0.0107909377286359 ] - [ 0.0217915913918603, -0.0205377829472506, 0.0018237368839344 ] - [ 0.0200092485495080, -0.0162638641258679, 0.0153335154540412 ] - [ 0.0230494033639004, 0.0188705668620470, 0.0035534083459729 ] - [ 0.0177484121336308, 0.0229266776547791, 0.0077046296762816 ] - [ 0.0103127537399808, 0.0201273304134137, 0.0197113591801221 ] - [ 0.0003763221667449, 0.0114099307115384, 0.0277429605987665 ] - [ 0.0251574027643025, -0.0126342113072226, -0.0103673425138321 ] - [ -0.0296320552511405, 0.0002276350159598, -0.0046786198705245 ] - [ 0.0099934692831240, 0.0081509575033811, -0.0270867580833390 ] - [ 0.0006810379673822, -0.0135217518043510, 0.0267712236445874 ] - [ 0.0158926669232334, -0.0141450397963365, -0.0211504370457732 ] - [ -0.0047332532848894, 0.0289399636107583, 0.0063304675616476 ] - [ 0.0104138397759677, -0.0194084692475894, 0.0203681924231349 ] - [ -0.0283644397960623, -0.0092960872543682, 0.0030068782507330 ] - [ 0.0272478381200986, -0.0108284493469289, -0.0063482282978713 ] - [ 0.0094246010644446, 0.0260905974942573, -0.0114218044620246 ] - [ -0.0016686759831375, 0.0290675754985726, 0.0072312913852286 ] - [ 0.0014524020342126, 0.0275727295392917, 0.0117317992688285 ] - [ -0.0026433778872023, 0.0012526953521937, -0.0298570478731579 ] - [ -0.0066951863693818, 0.0292223784298632, 0.0011077357000259 ] - [ 0.0124003424011112, -0.0272755021698311, 0.0015094667001104 ] - [ 0.0047273657358732, -0.0138669158869076, -0.0261793937474633 ] - [ -0.0132878246862257, -0.0182443632192557, 0.0197630191476910 ] - [ 0.0065965824016177, 0.0110972984754958, 0.0270801600284124 ] - [ -0.0075417208069802, -0.0114485884531781, 0.0266843075551778 ] - [ -0.0104037096778094, 0.0269943843681957, -0.0079414128164936 ] - [ -0.0197637898085455, 0.0047380281904000, 0.0220668008843740 ] - [ 0.0116252781989831, -0.0276529271279028, 0.0004105216865724 ] - [ -0.0248167970945071, -0.0073921085505017, -0.0151487066493369 ] - [ 0.0157518418371358, 0.0058640972736829, -0.0248493831292176 ] - [ 0.0178395639958842, 0.0218487301283212, -0.0102167973561455 ] - [ -0.0291876184105563, -0.0068709219020449, -0.0009345393173939 ] - [ 0.0110718546759168, -0.0276042684883177, -0.0039266264477603 ] - [ -0.0105420460694800, -0.0165756572745781, -0.0226740567738702 ] - [ 0.0020818103495683, -0.0022639556156034, 0.0298419263895448 ] - [ -0.0042924016243728, -0.0222330743766903, 0.0196790673573632 ] - [ 0.0253894231158861, -0.0003197967829155, 0.0159773253036967 ] - [ 0.0202614507196354, 0.0005934588980703, 0.0221160896469536 ] - [ 0.0256363920937528, 0.0111260705464600, 0.0109080683262696 ] - [ 0.0292555830468828, -0.0062594799115447, -0.0022203089478521 ] - [ 0.0205524838124126, -0.0095219571131752, -0.0196704789437210 ] - [ -0.0112379059036967, -0.0270829149994875, -0.0063423328539419 ] - [ -0.0262651895732454, 0.0024953969994616, -0.0142798042877541 ] - [ 0.0263906241963096, -0.0106053537485738, -0.0095426110890455 ] - [ 0.0232462603444349, -0.0107068141915213, 0.0156516935143451 ] - [ -0.0103512590046969, -0.0094715922880643, -0.0265167942358491 ] - [ 0.0120478799091705, 0.0076104026937951, 0.0263994386404802 ] - [ 0.0012185148985963, 0.0216666983884998, 0.0207139904987831 ] - [ 0.0003088050246092, -0.0295878183055171, -0.0049462761120343 ] - [ -0.0290925902185296, 0.0072602944250750, 0.0009535823183870 ] - [ 0.0119263651177518, 0.0027124016516112, -0.0273935155166037 ] - [ 0.0254470845514769, 0.0091529107730873, 0.0129873058102859 ] - [ 0.0273508131015026, 0.0084278859078484, -0.0089946518449001 ] - [ -0.0023059730694910, 0.0248650055896468, -0.0166257025484523 ] - [ 0.0060292349657808, 0.0209534853565800, 0.0206058190116043 ] - [ 0.0014968269316377, -0.0292736504502434, -0.0063884973549095 ] - # 3 - [ 0.0172639013725216, 0.0185984066041799, -0.0160017805629700 ] - [ 0.0235575657227107, 0.0177943646722389, -0.0053293229524529 ] - [ -0.0171882782694683, -0.0221165144345705, 0.0107435040557891 ] - 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