# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/8b03f689-1cb2-4fa0-ab5e-0539ef158bc5/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 CaAl12Si4O27 / P-3 (147) / materials id 560993](https://mdr.nims.go.jp/datasets/72644a99-16c0-4dbd-af16-9fb4946036a7) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P-3" number: 147 Hall_symbol: "-P 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: - [ 7.256108101209822, 0.000000000000000, 0.000000000000000 ] # a - [ -3.628054050604911, 6.283973948253772, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.614360050000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Al # 2 coordinates: [ 0.950093629999997, 0.206450689999996, 0.646771430000003 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.453172490000002, 0.086161230000000, 0.134839810000001 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.206450689999996, 0.256357059999999, 0.353228569999997 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.367011260000002, 0.453172490000002, 0.865160189999999 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.546827509999998, 0.913838770000000, 0.865160189999999 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.743642940000001, 0.950093629999997, 0.353228569999997 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.086161230000000, 0.632988739999998, 0.865160189999999 ] mass: 26.981539 - symbol: Al # 9 coordinates: [ 0.913838770000000, 0.367011260000002, 0.134839810000001 ] mass: 26.981539 - symbol: Al # 10 coordinates: [ 0.256357059999999, 0.049906370000003, 0.646771430000003 ] mass: 26.981539 - symbol: Al # 11 coordinates: [ 0.632988739999998, 0.546827509999998, 0.134839810000001 ] mass: 26.981539 - symbol: Al # 12 coordinates: [ 0.793549310000004, 0.743642940000001, 0.646771430000003 ] mass: 26.981539 - symbol: Al # 13 coordinates: [ 0.049906370000003, 0.793549310000004, 0.353228569999997 ] mass: 26.981539 - symbol: Si # 14 coordinates: [ 0.666666666666667, 0.333333333333333, 0.447441490000003 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.333333333333333, 0.666666666666667, 0.552558509999997 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.333333333333333, 0.666666666666667, 0.141517120000005 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.666666666666667, 0.333333333333333, 0.858482879999995 ] mass: 28.085500 - symbol: O # 18 coordinates: [ 0.456665689999996, 0.301632509999998, 0.999290389999998 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.301632509999998, 0.844966820000002, 0.000709610000002 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.611635989999998, 0.508187180000006, 0.761041020000006 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.844966820000002, 0.543334310000004, 0.999290389999998 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.580399659999997, 0.744614179999998, 0.507745280000004 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.103448809999991, 0.611635989999998, 0.238958979999994 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.164214520000001, 0.419600340000003, 0.507745280000004 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.255385820000002, 0.835785479999999, 0.507745280000004 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.835785479999999, 0.580399659999997, 0.492254719999996 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.419600340000003, 0.255385820000002, 0.492254719999996 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.224222380000003, 0.044779210000000, 0.240463840000001 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.744614179999998, 0.164214520000001, 0.492254719999996 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.955220790000000, 0.179443170000003, 0.240463840000001 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.820556829999997, 0.775777619999997, 0.240463840000001 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.179443170000003, 0.224222380000003, 0.759536159999999 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.491812819999994, 0.103448809999991, 0.761041020000006 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.543334310000004, 0.698367490000002, 0.000709610000002 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.775777619999997, 0.955220790000000, 0.759536159999999 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.698367490000002, 0.155033179999998, 0.999290389999998 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.508187180000006, 0.896551190000009, 0.238958979999994 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.388364010000002, 0.491812819999994, 0.238958979999994 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.896551190000009, 0.388364010000002, 0.761041020000006 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750681850000001 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.666666666666667, 0.333333333333333, 0.249318149999999 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.155033179999998, 0.456665689999996, 0.000709610000002 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.044779210000000, 0.820556829999997, 0.759536159999999 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.137814925859948, 0.079567484543589, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.159134969087179, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.116085233748733 ] # c*unit_cell: lattice: - [ 7.256108101209822, 0.000000000000000, 0.000000000000000 ] # a - [ -3.628054050604911, 6.283973948253772, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.614360050000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.950093629999997, 0.206450689999996, 0.646771430000003 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.453172490000002, 0.086161230000000, 0.134839810000001 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.206450689999996, 0.256357059999999, 0.353228569999997 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.367011260000002, 0.453172490000002, 0.865160189999999 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.546827509999998, 0.913838770000000, 0.865160189999999 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.743642940000001, 0.950093629999997, 0.353228569999997 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.086161230000000, 0.632988739999998, 0.865160189999999 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 9 coordinates: [ 0.913838770000000, 0.367011260000002, 0.134839810000001 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.256357059999999, 0.049906370000003, 0.646771430000003 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.632988739999998, 0.546827509999998, 0.134839810000001 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 12 coordinates: [ 0.793549310000004, 0.743642940000001, 0.646771430000003 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 13 coordinates: [ 0.049906370000003, 0.793549310000004, 0.353228569999997 ] mass: 26.981539 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.666666666666667, 0.333333333333333, 0.447441490000003 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.333333333333333, 0.666666666666667, 0.552558509999997 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.333333333333333, 0.666666666666667, 0.141517120000005 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.666666666666667, 0.333333333333333, 0.858482879999995 ] mass: 28.085500 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.456665689999996, 0.301632509999998, 0.999290389999998 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.301632509999998, 0.844966820000002, 0.000709610000002 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.611635989999998, 0.508187180000006, 0.761041020000006 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.844966820000002, 0.543334310000004, 0.999290389999998 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.580399659999997, 0.744614179999998, 0.507745280000004 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.103448809999991, 0.611635989999998, 0.238958979999994 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.164214520000001, 0.419600340000003, 0.507745280000004 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.255385820000002, 0.835785479999999, 0.507745280000004 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.835785479999999, 0.580399659999997, 0.492254719999996 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.419600340000003, 0.255385820000002, 0.492254719999996 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.224222380000003, 0.044779210000000, 0.240463840000001 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.744614179999998, 0.164214520000001, 0.492254719999996 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.955220790000000, 0.179443170000003, 0.240463840000001 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.820556829999997, 0.775777619999997, 0.240463840000001 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.179443170000003, 0.224222380000003, 0.759536159999999 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.491812819999994, 0.103448809999991, 0.761041020000006 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.543334310000004, 0.698367490000002, 0.000709610000002 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.775777619999997, 0.955220790000000, 0.759536159999999 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.698367490000002, 0.155033179999998, 0.999290389999998 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.508187180000006, 0.896551190000009, 0.238958979999994 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.388364010000002, 0.491812819999994, 0.238958979999994 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.896551190000009, 0.388364010000002, 0.761041020000006 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750681850000001 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.666666666666667, 0.333333333333333, 0.249318149999999 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.155033179999998, 0.456665689999996, 0.000709610000002 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.044779210000000, 0.820556829999997, 0.759536159999999 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 44supercell: lattice: - [ 7.256108101209822, 0.000000000000000, 0.000000000000000 ] # a - [ -3.628054050604911, 6.283973948253772, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.614360050000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.950093629999997, 0.206450689999996, 0.646771430000003 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.453172490000002, 0.086161230000000, 0.134839810000001 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.206450689999996, 0.256357059999999, 0.353228569999997 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.367011260000002, 0.453172490000002, 0.865160189999999 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.546827509999998, 0.913838770000000, 0.865160189999999 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.743642940000001, 0.950093629999997, 0.353228569999997 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.086161230000000, 0.632988739999998, 0.865160189999999 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 9 coordinates: [ 0.913838770000000, 0.367011260000002, 0.134839810000001 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.256357059999999, 0.049906370000003, 0.646771430000003 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.632988739999998, 0.546827509999998, 0.134839810000001 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 12 coordinates: [ 0.793549310000004, 0.743642940000001, 0.646771430000003 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 13 coordinates: [ 0.049906370000003, 0.793549310000004, 0.353228569999997 ] mass: 26.981539 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.666666666666667, 0.333333333333333, 0.447441490000003 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.333333333333333, 0.666666666666667, 0.552558509999997 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.333333333333333, 0.666666666666667, 0.141517120000005 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.666666666666667, 0.333333333333333, 0.858482879999995 ] mass: 28.085500 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.456665689999996, 0.301632509999998, 0.999290389999998 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.301632509999998, 0.844966820000002, 0.000709610000002 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.611635989999998, 0.508187180000006, 0.761041020000006 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.844966820000002, 0.543334310000004, 0.999290389999998 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.580399659999997, 0.744614179999998, 0.507745280000004 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.103448809999991, 0.611635989999998, 0.238958979999994 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.164214520000001, 0.419600340000003, 0.507745280000004 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.255385820000002, 0.835785479999999, 0.507745280000004 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.835785479999999, 0.580399659999997, 0.492254719999996 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.419600340000003, 0.255385820000002, 0.492254719999996 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.224222380000003, 0.044779210000000, 0.240463840000001 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.744614179999998, 0.164214520000001, 0.492254719999996 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.955220790000000, 0.179443170000003, 0.240463840000001 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.820556829999997, 0.775777619999997, 0.240463840000001 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.179443170000003, 0.224222380000003, 0.759536159999999 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.491812819999994, 0.103448809999991, 0.761041020000006 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.543334310000004, 0.698367490000002, 0.000709610000002 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.775777619999997, 0.955220790000000, 0.759536159999999 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.698367490000002, 0.155033179999998, 0.999290389999998 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.508187180000006, 0.896551190000009, 0.238958979999994 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.388364010000002, 0.491812819999994, 0.238958979999994 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.896551190000009, 0.388364010000002, 0.761041020000006 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750681850000001 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.666666666666667, 0.333333333333333, 0.249318149999999 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.155033179999998, 0.456665689999996, 0.000709610000002 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.044779210000000, 0.820556829999997, 0.759536159999999 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 44nac: born_effective_charge: - # 1 (Ca) - [ 2.501072210227272, 0.025854910681818, 0.000000000000000 ] - [ -0.025854910681818, 2.501072210227273, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.863926310454545 ] - # 2 (Al) - [ 3.125381258084507, -0.018435549639994, -0.075683141802387 ] - [ -0.059046287670297, 3.026342632370039, -0.113439387962063 ] - [ -0.032651466895209, 0.082842846819576, 3.089376160454545 ] - # 3 (Al) - [ 2.681356331863550, -0.030301427677117, -0.134474511835128 ] - [ -0.006468342374087, 3.199097885257662, -0.075469730925636 ] - [ -0.141359538436950, -0.016349424008461, 2.773337020454545 ] - # 4 (Al) - [ 3.017551669077353, -0.003209154569590, 0.136082962666098 ] - [ -0.043819892599893, 3.134172221377193, -0.008823829458056 ] - [ -0.055418276419972, -0.069698423211865, 3.089376160454545 ] - # 5 (Al) - [ 3.085584274386961, -0.226912769055771, 0.001878551719188 ] - [ -0.203079683752744, 2.794869942734251, 0.154193208873551 ] - [ 0.056520752689904, 0.130595663357871, 2.773337020454545 ] - # 6 (Al) - [ 2.681356331863550, -0.030301427677117, -0.134474511835128 ] - [ -0.006468342374087, 3.199097885257662, -0.075469730925636 ] - [ -0.141359538436950, -0.016349424008461, 2.773337020454545 ] - # 7 (Al) - [ 3.084652908519958, 0.082560811255038, -0.060399820863711 ] - [ 0.041950073224736, 3.067070981934588, 0.122263217420119 ] - [ 0.088069743315181, -0.013144423607711, 3.089376160454545 ] - # 8 (Al) - [ 3.053740719431306, 0.221464568778343, 0.132595960115940 ] - [ 0.245297654081377, 2.826713497689907, -0.078723477947915 ] - [ 0.084838785747046, -0.114246239349410, 2.773337020454545 ] - # 9 (Al) - [ 3.053740719431306, 0.221464568778343, 0.132595960115940 ] - [ 0.245297654081377, 2.826713497689907, -0.078723477947915 ] - [ 0.084838785747046, -0.114246239349410, 2.773337020454545 ] - # 10 (Al) - [ 3.084652908519958, 0.082560811255038, -0.060399820863711 ] - [ 0.041950073224736, 3.067070981934588, 0.122263217420119 ] - [ 0.088069743315181, -0.013144423607711, 3.089376160454545 ] - # 11 (Al) - [ 3.085584274386961, -0.226912769055771, 0.001878551719188 ] - [ -0.203079683752744, 2.794869942734251, 0.154193208873551 ] - [ 0.056520752689904, 0.130595663357871, 2.773337020454545 ] - # 12 (Al) - [ 3.017551669077353, -0.003209154569590, 0.136082962666098 ] - [ -0.043819892599893, 3.134172221377193, -0.008823829458056 ] - [ -0.055418276419972, -0.069698423211865, 3.089376160454545 ] - # 13 (Al) - [ 3.125381258084507, -0.018435549639994, -0.075683141802387 ] - [ -0.059046287670297, 3.026342632370039, -0.113439387962063 ] - [ -0.032651466895209, 0.082842846819576, 3.089376160454545 ] - # 14 (Si) - [ 3.299346810227272, -0.115163959318181, 0.000000000000000 ] - [ 0.115163959318183, 3.299346810227273, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.471451520454545 ] - # 15 (Si) - [ 3.299346810227272, -0.115163959318181, 0.000000000000000 ] - [ 0.115163959318183, 3.299346810227273, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.471451520454545 ] - # 16 (Si) - [ 3.568972870227272, 0.045898420681818, 0.000000000000000 ] - [ -0.045898420681818, 3.568972870227272, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.476684640454546 ] - # 17 (Si) - [ 3.568972870227272, 0.045898420681818, 0.000000000000000 ] - [ -0.045898420681818, 3.568972870227272, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.476684640454546 ] - # 18 (O) - [ -2.027218091362865, 0.187180919057220, 0.026894380916670 ] - [ 0.185138447693586, -1.899522214849257, 0.140461691848391 ] - [ -0.022399459196875, 0.153929145860573, -1.961143699545455 ] - # 19 (O) - [ -1.770227169014092, -0.036764669496231, -0.135090583857582 ] - [ -0.038807140859868, -2.156513137198029, -0.046939628831303 ] - [ -0.122106821099660, -0.096363073625813, -1.961143699545455 ] - # 20 (O) - [ -1.967906389911742, 0.163725031616291, 0.017750715760970 ] - [ 0.138826593585990, -1.947331826300379, 0.392395619853502 ] - [ 0.039935753453026, 0.466931861387764, -1.791246099545455 ] - # 21 (O) - [ -2.092665198941226, -0.147352542515535, 0.108196202940912 ] - [ -0.149395013879173, -1.834075107270896, -0.093522063017087 ] - [ 0.144506280296535, -0.057566072234760, -1.961143699545455 ] - # 22 (O) - [ -2.257028157628849, -0.312002016699818, 0.001736940482174 ] - [ -0.368965948063459, -1.561881608583272, 0.229308726830610 ] - [ 0.056814577352651, 0.261599889787987, -1.787425419545455 ] - # 23 (O) - [ -2.083484163893942, -0.072097734665028, 0.330949217246386 ] - [ -0.096996172695332, -1.831754052318179, -0.211570380711107 ] - [ 0.384406977071648, -0.268051307703474, -1.791246099545455 ] - # 24 (O) - [ -1.440800467520475, -0.102283328540639, 0.197718712503685 ] - [ -0.159247259904278, -2.378109298691647, -0.116158597997729 ] - [ 0.198144861507283, -0.180002812186665, -1.787425419545455 ] - # 25 (O) - [ -2.030536024168859, 0.499731242285911, -0.199455652985860 ] - [ 0.442767310922282, -1.788373742043263, -0.113150128832880 ] - [ -0.254959438859934, -0.081597077601322, -1.787425419545455 ] - # 26 (O) - [ -1.440800467520475, -0.102283328540639, 0.197718712503685 ] - [ -0.159247259904278, -2.378109298691647, -0.116158597997729 ] - [ 0.198144861507283, -0.180002812186665, -1.787425419545455 ] - # 27 (O) - [ -2.257028157628849, -0.312002016699818, 0.001736940482174 ] - [ -0.368965948063459, -1.561881608583272, 0.229308726830610 ] - [ 0.056814577352651, 0.261599889787987, -1.787425419545455 ] - # 28 (O) - [ -1.946479299507391, -0.014497578471913, 0.265561068339437 ] - [ 0.027178700164451, -1.947534553371397, 0.051370751948726 ] - [ 0.278814707289028, 0.040258278156713, -1.909174689545455 ] - # 29 (O) - [ -2.030536024168859, 0.499731242285911, -0.199455652985860 ] - [ 0.442767310922282, -1.788373742043263, -0.113150128832880 ] - [ -0.254959438859934, -0.081597077601322, -1.787425419545455 ] - # 30 (O) - [ -1.941779653138287, -0.024465358068152, -0.177268910368824 ] - [ 0.017210920568212, -1.952234199740502, 0.204297255463727 ] - [ -0.174272045240848, 0.221331480382663, -1.909174689545455 ] - # 31 (O) - [ -1.952761826672506, -0.023551481414480, -0.088292157970613 ] - [ 0.018124797221883, -1.941252026206282, -0.255668007412453 ] - [ -0.104542662048181, -0.261589758539375, -1.909174689545455 ] - # 32 (O) - [ -1.952761826672506, -0.023551481414480, -0.088292157970613 ] - [ 0.018124797221883, -1.941252026206282, -0.255668007412453 ] - [ -0.104542662048181, -0.261589758539375, -1.909174689545455 ] - # 33 (O) - [ -1.821466770512498, -0.054279639905809, -0.348699933007356 ] - [ -0.079178077936113, -2.093771445699623, -0.180825239142394 ] - [ -0.424342730524674, -0.198880553684290, -1.791246099545455 ] - # 34 (O) - [ -2.027218091362865, 0.187180919057220, 0.026894380916670 ] - [ 0.185138447693586, -1.899522214849257, 0.140461691848391 ] - [ -0.022399459196875, 0.153929145860573, -1.961143699545455 ] - # 35 (O) - [ -1.946479299507391, -0.014497578471913, 0.265561068339437 ] - [ 0.027178700164451, -1.947534553371397, 0.051370751948726 ] - [ 0.278814707289028, 0.040258278156713, -1.909174689545455 ] - # 36 (O) - [ -1.770227169014092, -0.036764669496231, -0.135090583857582 ] - [ -0.038807140859868, -2.156513137198029, -0.046939628831303 ] - [ -0.122106821099660, -0.096363073625813, -1.961143699545455 ] - # 37 (O) - [ -1.821466770512498, -0.054279639905809, -0.348699933007356 ] - [ -0.079178077936113, -2.093771445699623, -0.180825239142394 ] - [ -0.424342730524674, -0.198880553684290, -1.791246099545455 ] - # 38 (O) - [ -1.967906389911742, 0.163725031616291, 0.017750715760970 ] - [ 0.138826593585990, -1.947331826300379, 0.392395619853502 ] - [ 0.039935753453026, 0.466931861387764, -1.791246099545455 ] - # 39 (O) - [ -2.083484163893942, -0.072097734665028, 0.330949217246386 ] - [ -0.096996172695332, -1.831754052318179, -0.211570380711107 ] - [ 0.384406977071648, -0.268051307703474, -1.791246099545455 ] - # 40 (O) - [ -1.752408579772728, -0.013344869318182, 0.000000000000000 ] - [ 0.013344869318182, -1.752408579772727, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -2.458434529545455 ] - # 41 (O) - [ -1.752408579772728, -0.013344869318182, 0.000000000000000 ] - [ 0.013344869318182, -1.752408579772727, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -2.458434529545455 ] - # 42 (O) - [ -2.092665198941226, -0.147352542515535, 0.108196202940912 ] - [ -0.149395013879173, -1.834075107270896, -0.093522063017087 ] - [ 0.144506280296535, -0.057566072234760, -1.961143699545455 ] - # 43 (O) - [ -1.941779653138287, -0.024465358068152, -0.177268910368824 ] - [ 0.017210920568212, -1.952234199740502, 0.204297255463727 ] - [ -0.174272045240848, 0.221331480382663, -1.909174689545455 ] - # 44 (O) - [ -2.164722309772728, -0.037652739318181, 0.000000000000000 ] - [ 0.037652739318182, -2.164722309772727, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -2.325669209545455 ] dielectric_constant: - [ 3.269833070000000, 0.000000520000000, 0.000000000000000 ] - [ -0.000000520000000, 3.269833070000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.274071460000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0268047533802062, 0.0128977652459838, -0.0038926659098636 ] - [ -0.0212313650843089, -0.0056187911260433, 0.0204366906063259 ] - [ -0.0087347315501747, 0.0201179890374841, -0.0204687806630989 ] - [ 0.0275842687162577, -0.0116268881427753, -0.0019808057715682 ] - [ -0.0071092928770516, 0.0214236900786560, -0.0197606542958982 ] - [ 0.0039412929481510, 0.0287906365722560, -0.0074542240146866 ] - [ -0.0035582150802778, -0.0174455440463051, 0.0241452293087250 ] - [ 0.0249965077533467, -0.0101719621512816, 0.0131036554491399 ] - [ -0.0186570624127950, 0.0216572147400237, -0.0091037943644162 ] - [ -0.0169238198423130, 0.0199079634397943, -0.0147396510686226 ] - [ 0.0060212582638207, 0.0135493276082955, -0.0260798805649767 ] - [ -0.0154893679284016, 0.0256308542810765, -0.0017716630607503 ] - [ -0.0068344167637915, -0.0219338280067726, 0.0192924321034991 ] - [ -0.0209534747147650, 0.0137987947324242, -0.0164482570903462 ] - [ 0.0154048517070355, -0.0114058157828565, 0.0230780828972379 ] - [ -0.0072248993249892, -0.0265289392968551, 0.0120006753779755 ] - [ -0.0189104350046658, 0.0175592695546962, 0.0152992647091235 ] - [ -0.0149123238447993, -0.0037202723735024, 0.0257639704047102 ] - [ -0.0042499083590309, 0.0004564549385191, 0.0296939375601980 ] - [ -0.0113566238524363, -0.0081296832570200, 0.0265506185392130 ] - [ -0.0260369453500263, -0.0043814510105058, -0.0142436078253468 ] - [ 0.0236310316656603, -0.0145031372626475, 0.0114557126341999 ] - [ -0.0097665423743986, -0.0231875869645652, 0.0163386186934454 ] - [ -0.0048677069261399, -0.0127069074262627, -0.0267364906624187 ] - [ -0.0168500556803160, -0.0015567905075560, -0.0247720008656110 ] - [ -0.0015487773706637, -0.0266092255425224, -0.0137677305567510 ] - [ -0.0061555875899155, -0.0117294831914887, -0.0269170571475312 ] - [ -0.0271105065265685, 0.0031923207240125, -0.0124430512442861 ] - [ 0.0122294157718334, -0.0268788057455066, -0.0052887797812873 ] - [ 0.0156929158379000, -0.0237153221073195, -0.0095559347973220 ] - [ -0.0291550170775907, -0.0064428769104939, -0.0029110679005509 ] - [ 0.0056417483613429, -0.0049997745709716, -0.0290374401362577 ] - [ -0.0284302926851047, -0.0080401089615463, 0.0052033744556531 ] - [ -0.0190102746443075, -0.0183860894011785, -0.0141619622397417 ] - [ -0.0072043875386432, 0.0134698127941451, 0.0258197781455172 ] - [ 0.0187131080454264, -0.0060839284756645, 0.0226452070333481 ] - [ 0.0134499029169612, -0.0219426159240274, 0.0154149835528598 ] - [ 0.0298895110383096, -0.0020420515631078, 0.0015643386156388 ] - [ 0.0146441053076662, 0.0242725924661296, -0.0098179139694321 ] - [ 0.0187952856906481, 0.0158862671170162, -0.0171570321703297 ] - [ 0.0104954606506827, -0.0280709266402814, -0.0013668881760816 ] - [ -0.0104520302946863, 0.0253988149494014, 0.0120687721780231 ] - [ -0.0159355067105189, 0.0105161889304097, 0.0231402116727340 ] - [ -0.0111084264513984, 0.0188461237664928, 0.0205286745980325 ] - # 2 - [ -0.0214363147659446, 0.0195393141631565, 0.0076615671561906 ] - [ 0.0021344582440398, 0.0294246712611993, 0.0054436025915568 ] - [ -0.0057900776425818, 0.0196909075745872, 0.0218802001769165 ] - [ 0.0048587297041632, -0.0208898424314033, 0.0209763492737184 ] - [ 0.0149146996476205, -0.0133929195574947, 0.0223199784979230 ] - [ 0.0131736504884317, 0.0235381781578604, 0.0131304646459090 ] - [ 0.0090064479250017, -0.0280025466923994, 0.0058941729287684 ] - [ -0.0033070615807143, -0.0184430654541015, 0.0234289709624023 ] - [ 0.0082372567852618, 0.0071849384448031, -0.0279378642741003 ] - [ 0.0289206115786778, -0.0068346077836043, -0.0041093019309296 ] - [ 0.0019535749836383, -0.0065584415264366, -0.0292090806005190 ] - [ 0.0136982404474217, -0.0244318907706801, 0.0107443437218927 ] - [ -0.0166995684815017, 0.0244636154101210, 0.0047598249544839 ] - [ -0.0143335143051279, 0.0241206467132140, 0.0106181340074898 ] - [ 0.0133626038869627, 0.0238524456108357, 0.0123491560740909 ] - [ 0.0270999295925582, -0.0094266258934447, 0.0087597112020561 ] - [ 0.0149948433907120, 0.0019451588436934, -0.0259108284074597 ] - [ -0.0249915827759665, 0.0157830788867165, 0.0051298353977197 ] - [ 0.0161461743155375, -0.0234162441090970, 0.0095383733831014 ] - [ -0.0002688053939766, -0.0295528193610573, -0.0051535047756731 ] - [ 0.0160907221314250, 0.0248144841730204, 0.0050328954406177 ] - [ 0.0168942742786442, -0.0069830673497750, 0.0237869768357908 ] - [ -0.0101435742584595, -0.0281786970003315, 0.0017518380708922 ] - [ -0.0040566967871284, -0.0279293050317456, 0.0101733540005748 ] - [ -0.0046090961577628, -0.0238951081606891, -0.0175436609234636 ] - [ -0.0099253324149745, 0.0281924582436966, -0.0025832294961309 ] - [ -0.0136332324248584, -0.0209537584044251, -0.0165853846014729 ] - [ -0.0147421339288951, 0.0172064356303224, 0.0196623513375713 ] - [ 0.0267314807701642, -0.0131129302513221, -0.0036713752271190 ] - [ -0.0017036495551611, -0.0295275994513635, -0.0050217973707664 ] - [ 0.0122522317528491, -0.0271029992626179, 0.0039128312057905 ] - [ -0.0279250819971244, 0.0091422392857635, -0.0060505583457830 ] - [ 0.0238876254518147, 0.0124607789019866, -0.0131950877007172 ] - [ -0.0215024258900378, -0.0060984030894724, 0.0200113757798345 ] - [ -0.0017828724010569, 0.0248275598114687, 0.0167455558226502 ] - [ -0.0052317926767397, -0.0246436434817036, 0.0162886212226297 ] - [ 0.0036753840237209, 0.0282362936771594, 0.0094447483637939 ] - [ 0.0163955904832810, 0.0190379168699112, 0.0163933624970260 ] - [ -0.0125047119261783, 0.0166897313634473, -0.0215658305348822 ] - [ -0.0295315065045275, -0.0013367077181662, -0.0051091423986072 ] - [ -0.0236476026457665, 0.0153358513720398, 0.0102763102231610 ] - [ -0.0295252194556318, 0.0027024094227237, 0.0045780344481838 ] - [ -0.0225972348802324, -0.0109977134615427, 0.0163833840944236 ] - [ 0.0128256082667099, -0.0144782981345832, -0.0229321315126838 ] - # 3 - [ -0.0089178524615378, -0.0271136755017945, 0.0092369101033641 ] - [ 0.0208579110677555, -0.0073561216056632, -0.0202690656127089 ] - [ 0.0214846205872959, -0.0096235127672402, 0.0185956736968227 ] - 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[ -0.1080819200000000, 0.5060871800000000, -0.0896059500000000 ] - [ -0.0525861800000000, -0.5157765900000000, -0.3867309700000000 ] - [ 0.5244375300000000, 0.3846313800000000, -0.6754305700000000 ] - [ 0.1101799400000000, -0.2793613600000000, 0.3841866500000000 ] - [ -0.3775465300000000, -0.1496675200000000, 0.0070887600000000 ] - [ -0.6677678499999999, 0.5400797800000000, -0.6130419899999999 ] - [ -0.1786069300000000, -0.3327378700000000, 0.3075564200000000 ] - # 98 - [ 0.0476392800000000, 0.0222415000000000, -0.0112405300000000 ] - [ -0.2699242200000000, 0.2922521500000000, -0.2628848600000000 ] - [ -0.0649215400000000, 0.3920458300000000, -0.5273228700000000 ] - [ -0.3447975000000000, 0.2894855200000000, -0.2529935100000000 ] - [ 0.1444306200000000, 0.8349619300000000, 0.7724131200000001 ] - [ -0.1348971400000000, -0.5152482300000000, 0.3647272900000000 ] - [ -0.4099738700000000, 0.6573327500000000, 0.1033914300000000 ] - [ 0.6083061100000000, -0.3079212800000000, 0.1732496100000000 ] - [ 0.1959033300000000, 0.2497735300000000, 0.4777741300000000 ] - [ 0.1213749400000000, -0.7062571599999999, -0.3200195200000000 ] - [ 0.4341247600000000, -0.6750431700000000, -0.3703436000000000 ] - [ 0.2087988800000000, 0.5057595000000000, 0.1307867700000000 ] - [ 0.4404305100000000, 0.4206393200000000, 0.0378586500000000 ] - [ -0.3535721800000000, -0.7151030100000000, -0.0217485900000000 ] - [ -1.1877261799999999, 0.4572389900000000, -0.9035644200000000 ] - [ 0.0642701600000000, -1.1425195200000000, -0.7682302599999999 ] - [ -0.9984144300000000, -0.7056575800000000, 0.5901980899999999 ] - [ 0.1537225400000000, -0.1576897500000000, -0.4962204500000000 ] - [ 0.0162801900000000, 0.3622504800000000, 0.3151273600000000 ] - [ 0.4389439500000000, -0.3964178400000000, -0.0325471500000000 ] - [ -0.0412873600000000, 0.0271705400000000, -0.2613592900000000 ] - [ -0.1167538200000000, -0.4753701200000000, 0.2507697100000000 ] - [ -0.4087095800000000, -0.3356864900000000, -0.2233783300000000 ] - [ 0.3493133600000000, -0.0652073600000000, 0.2502750700000000 ] - 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[ -0.1295338400000000, 0.1329092800000000, -0.6053082200000001 ] - [ 0.1339662000000000, 0.1724839100000000, -0.3348815900000000 ] - [ -0.3799187500000000, 0.6566427100000000, -0.3885909600000000 ] - [ 0.2006867200000000, 0.2489220000000000, -0.1015027100000000 ] - # 99 - [ 0.0879894300000000, 0.2448101300000000, 0.1083301200000000 ] - [ -0.1685183600000000, 0.3184083200000000, 0.5773433299999999 ] - [ -0.4459202100000000, 0.3393538600000000, 0.2169992900000000 ] - [ 0.1097230700000000, 0.2303318500000000, -0.4647951300000000 ] - [ -0.3325290900000000, 0.1991270900000000, 0.7108752400000000 ] - [ 0.7188508000000000, -0.3413297100000000, -0.1304058800000000 ] - [ -0.4401243800000000, -0.3349328300000000, -0.1050195800000000 ] - [ 0.3825646700000000, -0.3569179000000000, 0.0358402900000000 ] - [ -0.5964900700000000, -0.4059828900000000, 0.0866764000000000 ] - [ -0.0395283300000000, 0.2193083800000000, 0.4800975900000000 ] - [ 0.1132681200000000, -0.4889346400000000, 0.3848144300000000 ] - 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[ 0.4219022500000000, 0.2573756600000000, 0.1132346300000000 ] - # 100 - [ -0.1642301600000000, -0.1866783300000000, -0.2878850900000000 ] - [ 0.1221116400000000, -0.0977772200000000, 0.0462996600000000 ] - [ 0.8369588600000000, -0.5257410400000000, -0.4102023200000000 ] - [ 0.0221863200000000, 0.4182563200000000, 0.0762364500000000 ] - [ 0.5853800800000000, 0.0641870800000000, -0.0548782500000000 ] - [ 0.6992059500000000, -0.2085217900000000, -0.1295839800000000 ] - [ -0.1254648600000000, -0.5216432000000000, 0.1395913400000000 ] - [ -0.3078091800000000, 0.7671692800000000, -0.2600715800000000 ] - [ 0.4186635600000000, -0.0847239500000000, 0.0186422400000000 ] - [ -0.4207578100000000, -0.4456097700000000, 0.5252936700000000 ] - [ 0.2383563300000000, 0.9004209799999999, -0.2257676800000000 ] - [ -0.2347778900000000, -0.4478880600000000, 0.4135610700000000 ] - [ 0.5258862500000000, -0.4439019700000000, 0.3378687300000000 ] - [ 0.8951439800000000, -0.3438940200000000, 0.9014677799999999 ] - 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# 101 - [ 0.1124204800000000, 0.0104131900000000, 0.1451134500000000 ] - [ 0.2926250300000000, 0.1399643500000000, -0.1646210400000000 ] - [ -0.1727647800000000, -0.5951965900000000, 0.3675031600000000 ] - [ -0.0502229500000000, -0.2165895500000000, 0.2408273800000000 ] - [ 0.2370851800000000, 0.4028290400000000, 0.4423605700000000 ] - [ 0.1976881600000000, 0.2062790500000000, -0.5066876100000001 ] - [ 0.2087673600000000, -0.4293341000000000, 0.2102326500000000 ] - [ 0.1466033300000000, 0.2998478800000000, 0.5201099600000000 ] - [ 0.2537597600000000, -0.2694012000000000, 0.4454072400000000 ] - [ 0.1355253300000000, 0.4419917000000000, 0.3072518900000000 ] - [ -0.5984304400000000, -0.3694862500000000, -0.1614261700000000 ] - [ -0.2893502500000000, -0.4176761300000000, 0.5299663899999999 ] - [ 0.0952749200000000, 0.1632981600000000, -0.7328478100000000 ] - [ -0.5731048700000001, -0.5148329199999999, 0.0509830100000000 ] - [ -1.0673972500000000, 0.1446840000000000, -0.7211482700000000 ] - 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[ 0.3377342300000000, 0.0073198700000000, 0.2792616900000000 ] - [ 0.6463850300000000, 0.1632703300000000, -0.4656722300000000 ] - [ 0.8166068500000000, 0.9068839999999999, 0.6281564600000000 ] - [ 0.7691066000000000, -0.0449193800000000, 0.2099368900000000 ] - [ -0.6983201700000000, 0.0731822900000000, -0.3899454700000000 ] - [ -0.6034693400000000, 0.0300019300000000, 0.3970621900000000 ] - [ -0.6096787200000000, 0.8867033800000000, -0.3424846700000000 ] - [ 0.4373685400000000, -0.1216267900000000, 0.4630714700000000 ] - [ 0.1811603800000000, 0.3087389900000000, 0.3687847800000000 ] - [ 0.1253569300000000, 0.1102464900000000, 0.5854674099999999 ] - [ 0.4412944000000000, -0.5483025200000000, -0.2686356000000000 ] - [ -0.4735979100000000, -0.3275968300000000, 0.8909926400000000 ] - [ 1.3675736800000000, -0.3643412000000000, -0.4686976300000000 ] - [ 0.0083023200000000, -0.3649474900000000, 0.6713752600000000 ] - [ -0.3958353800000000, 0.4702941200000000, -0.0491893100000000 ] - [ -0.2822611500000000, -0.1325213700000000, 0.0343381900000000 ] - 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[ 0.0296442600000000, -0.3086403800000000, 0.1301738400000000 ] - [ -0.2595518600000000, 0.7278692400000000, -0.3227801100000000 ] - [ -0.1582136800000000, -0.8459618300000000, 0.2766785300000000 ] - [ -0.2481253000000000, 0.2612505200000000, 0.7409452900000000 ] - [ 0.0829710600000000, 0.0389634800000000, 1.0484452200000001 ] - [ 0.1464398900000000, -0.2561758400000000, -0.5739477200000001 ] - [ 0.4189122400000000, -0.0502596700000000, -0.2893325300000000 ] - [ -0.1447079700000000, 0.5719850700000000, -0.3540821800000000 ] - [ 0.2779728300000000, -0.1214029100000000, 0.1903472000000000 ] - # 104 - [ -0.0392576100000000, 0.2344486900000000, -0.1143486400000000 ] - [ -0.6558079099999999, 0.0858145100000000, 0.7399976500000000 ] - [ -0.1275670700000000, 0.1818099300000000, -0.1393966500000000 ] - [ 0.3957589300000000, -0.0185049400000000, -0.2131737700000000 ] - [ -0.0499911100000000, -0.6962721800000000, -0.5546121300000000 ] - [ 0.1295646200000000, 0.5485350800000001, 0.1140259600000000 ] - 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# 120 - [ -0.0355959200000000, -0.1603887000000000, -0.1631678100000000 ] - [ 0.0177587500000000, 0.0485638400000000, -0.2187961200000000 ] - [ -0.5624050100000000, 0.2940834800000000, 0.3146402200000000 ] - [ -0.0969730600000000, 0.1650907300000000, -0.2432474900000000 ] - [ -0.4274865200000000, -0.4767920300000000, -0.5414828899999999 ] - [ 0.3036165500000000, -0.2279583500000000, 0.1834016000000000 ] - [ 0.0820455200000000, -0.1794827800000000, 0.5755091800000000 ] - [ 0.0392569300000000, 0.2871378200000000, 0.1760374700000000 ] - [ -0.5634983700000000, 0.7006387800000000, -0.1661822300000000 ] - [ 0.1648058300000000, 0.0264671500000000, 0.4515810000000000 ] - [ 0.3660423900000000, -0.1096009100000000, -0.6917038500000000 ] - [ -0.0082792500000000, 0.0743404700000000, -0.2205037200000000 ] - [ -0.1186256800000000, -0.4031407100000000, -0.5356261800000000 ] - [ -0.0080889000000000, -0.5040219200000000, 0.7320749700000000 ] - [ 1.2728712400000002, 0.3141542400000000, -0.1742905000000000 ] - 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[ 0.3083359400000000, 0.4803479700000000, 0.5220016199999999 ] - [ -0.5684958200000000, -0.7572804900000000, -0.4398528100000000 ] - [ -0.3412859800000000, -0.0858574000000000, 0.6717930000000001 ] - [ 0.0500764600000000, 0.0498366600000000, -0.1562274700000000 ] - [ -0.5258362200000001, -0.4267076600000000, 0.0917966000000000 ] - [ -0.2481949900000000, -0.1701589700000000, -0.4618306600000000 ] - [ -0.2866961900000000, 0.4960785500000000, -0.1448688800000000 ] - [ -0.8595276400000000, -0.4054513600000000, 0.1393269500000000 ] - [ 0.1923754000000000, 0.2853059100000000, -0.2271242100000000 ] - [ -0.3262407500000000, -0.0763433100000000, -0.6773196600000000 ] - [ 0.7678965100000000, -0.0160084600000000, -0.0026670900000000 ] - [ 0.0245811100000000, 0.3018790100000000, -0.3956286100000000 ] - [ 0.2671468200000000, 0.0120509600000000, -0.2564324600000000 ] - # 121 - [ -0.0717416700000000, -0.0112766400000000, 0.1673045400000000 ] - [ -0.2596468500000000, 0.4136911800000000, -0.7277489700000001 ] - [ 0.0387308100000000, 0.5390063800000000, 0.1933462200000000 ] - [ -0.4250650900000000, 0.0554741300000000, -0.1502374500000000 ] - [ -0.2371919100000000, 0.1334478200000000, -0.3373581500000000 ] - [ 0.3085628300000000, -0.9935392500000000, 0.3407378300000000 ] - [ 0.2380782000000000, -0.1340155100000000, -0.0489059300000000 ] - [ 0.5361782400000000, 0.0830256200000000, -0.1335388400000000 ] - [ -0.1420298900000000, -0.2598358800000000, -0.4216938300000000 ] - [ -0.2435214000000000, -0.5926047200000000, 0.1018203400000000 ] - [ -0.2867420500000000, 0.3024031800000000, 0.1081776200000000 ] - [ 0.5914227300000000, -0.7525374800000000, -0.4062170800000000 ] - [ -0.2813532400000000, -0.3590997800000000, -0.0682036400000000 ] - [ -1.0963405100000001, -1.4013658400000000, 0.4132822700000000 ] - [ -1.2661266999999998, 0.0927210100000000, 0.4987541500000000 ] - [ 0.4984229700000000, -0.5505988100000000, -0.2510355800000000 ] - [ 0.0097178000000000, 0.8343620700000000, -0.0972306400000000 ] - [ 0.3311342600000000, -0.6972456600000000, -0.2689010600000000 ] - [ -0.0133521800000000, -0.2153319400000000, -0.0650191200000000 ] - [ 0.3028639800000000, -0.0510747700000000, 0.3100080700000000 ] - [ 0.0058139100000000, -0.1640336000000000, -0.6540793499999999 ] - [ 0.7948731099999999, 0.1153836700000000, 0.0933455500000000 ] - [ 0.0112241100000000, 0.7530714700000000, 0.7423823100000000 ] - [ -0.1283274100000000, -0.1856262300000000, 0.2262274300000000 ] - [ 0.3295483300000000, -0.4278815800000000, -0.3178088600000000 ] - [ 0.1624990800000000, 1.4852496900000001, 0.5449752700000000 ] - [ 0.9594963300000000, 0.6648395400000000, -0.5815938700000001 ] - [ -0.4737271400000000, 0.1952811600000000, 0.3118958900000000 ] - [ 0.2681703700000000, -0.0426471800000000, 0.6001667400000000 ] - [ 0.7802183800000000, -0.2735451000000000, 0.1562625400000000 ] - [ 0.0562281800000000, 0.6319858600000000, 0.3777086300000000 ] - [ 0.6848963500000000, -0.0413853900000000, 0.4740383100000000 ] - [ 0.0199911700000000, 0.7070643700000000, 0.1901926300000000 ] - [ 0.1978229100000000, 0.5633217800000000, -0.0217467400000000 ] - [ -0.5998636899999999, 0.1636203000000000, 0.5174887000000000 ] - [ -0.4482933900000000, 0.0500489400000000, -0.4119298200000000 ] - [ 0.1388217300000000, -0.4216943000000000, 0.0834387000000000 ] - [ 0.3710053900000000, 0.0979556000000000, 0.0301154900000000 ] - [ -0.6421538500000000, -0.2485422900000000, 0.4190092400000000 ] - [ 0.0283922000000000, 0.1097183100000000, -0.6477105500000000 ] - [ -0.3798671700000000, -0.0480157000000000, -0.8914529200000001 ] - [ -0.1962899600000000, -0.1711117400000000, -0.3235723400000000 ] - [ -0.3857811200000000, 0.1858316200000000, 0.2041186200000000 ] - [ -0.0866981300000000, -0.1344943600000000, -0.2788123300000000 ] - # 122 - [ 0.0897132900000000, 0.1479918300000000, 0.1924460600000000 ] - [ -0.1714350400000000, -0.6532821500000000, -0.6322986900000001 ] - [ -1.0438685800000000, 0.4303301200000000, 0.3050914700000000 ] - [ -0.0533612400000000, -0.7240463899999999, -0.0027263800000000 ] - 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[ 0.4288765600000000, -0.1018041700000000, 0.2040325400000000 ] - [ 0.2561227000000000, -0.3772440000000000, -0.3155475000000000 ] - [ -0.0846273300000000, -0.2922740400000000, 0.4631156900000000 ] - [ 0.5782430300000000, 0.0763737600000000, -0.5986834800000000 ] - [ -0.1252623300000000, 0.1312078600000000, -0.3757951000000000 ] - [ -0.1213615400000000, 0.1406061600000000, -1.2986241599999999 ] - [ -0.5431479600000000, 0.0128967900000000, 0.3478695500000000 ] - [ 0.0540366000000000, -0.5838457000000000, 0.2033894200000000 ] - [ 0.1070369200000000, 0.0804347900000000, 0.5641266699999999 ] - # 123 - [ 0.1456249300000000, 0.0407972000000000, -0.0553222200000000 ] - [ 0.4898518800000000, 0.0141758200000000, 0.5720433500000000 ] - [ 0.6145317000000000, 0.2628081500000000, -0.1236889000000000 ] - [ 0.6530414100000000, -0.0650110900000000, -0.5965207800000001 ] - [ -0.8043688700000000, -0.1597208100000000, -0.1812176900000000 ] - [ -1.0298041199999999, 0.2355213000000000, -0.2707395200000000 ] - 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[ 0.0750437500000000, 0.0750904300000000, -0.0292156100000000 ] - # 126 - [ -0.0551309100000000, -0.1393912100000000, -0.3176033000000000 ] - [ 0.2795188300000000, 0.1718192800000000, 0.9743387899999999 ] - [ 0.4564870300000000, 0.0661972500000000, -0.5669521300000000 ] - [ 0.3751736600000000, 0.3101052000000000, 0.2369539800000000 ] - [ 0.5612587600000000, 0.1377552000000000, -0.0820040900000000 ] - [ -0.1408677100000000, 0.2777008100000000, 0.3683419000000000 ] - [ 0.5744869100000000, -0.3307809300000000, 0.4227785800000000 ] - [ -0.3022297500000000, -0.2323888700000000, -0.0041947300000000 ] - [ 0.3591707900000000, -0.1478901400000000, -0.6828172299999999 ] - [ -0.0189221800000000, -0.1128485800000000, 0.5145128600000000 ] - [ -0.6841798900000000, -0.2315437500000000, -0.5516825000000000 ] - [ -0.5617693400000000, 0.1672565700000000, 0.6693309100000000 ] - [ -0.3992217700000000, 0.3789862800000000, 0.2739715600000000 ] - [ -0.7172541600000001, -0.6029190500000000, -0.0207654400000000 ] - 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