# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/790d3cfd-c226-4354-ac93-771bc8a34dc3/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 [Ab-initio phonon calculation for Cu2As4S3Cl2 / P2_1/m (11) / materials id 560845](https://mdr.nims.go.jp/datasets/e537d834-9e2b-42cd-90e5-f83c29ec9d64) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.119162720000000, 0.000000000000000, 0.046192110000000 ] # a - [ 0.000000000000000, 6.888096170000000, 0.000000000000000 ] # b - [ -2.513820100000000, 0.000000000000000, 11.252684670000001 ] # c points: - symbol: Cu # 1 coordinates: [ 0.434432000000000, 0.969958140000000, 0.807681570000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.565568000000000, 0.030041860000000, 0.192318430000000 ] mass: 63.546000 - symbol: Cu # 3 coordinates: [ 0.434432000000000, 0.530041860000000, 0.807681570000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.565568000000000, 0.469958140000000, 0.192318430000000 ] mass: 63.546000 - symbol: As # 5 coordinates: [ 0.022474190000000, 0.750000000000000, 0.101577040000000 ] mass: 74.921600 - symbol: As # 6 coordinates: [ 0.267943980000000, 0.568607360000000, 0.398756620000000 ] mass: 74.921600 - symbol: As # 7 coordinates: [ 0.923644250000000, 0.750000000000000, 0.411131010000000 ] mass: 74.921600 - symbol: As # 8 coordinates: [ 0.267943980000000, 0.931392640000000, 0.398756620000000 ] mass: 74.921600 - symbol: As # 9 coordinates: [ 0.732056020000000, 0.431392640000000, 0.601243380000000 ] mass: 74.921600 - symbol: As # 10 coordinates: [ 0.977525810000000, 0.250000000000000, 0.898422960000000 ] mass: 74.921600 - symbol: As # 11 coordinates: [ 0.076355750000000, 0.250000000000000, 0.588868990000000 ] mass: 74.921600 - symbol: As # 12 coordinates: [ 0.732056020000000, 0.068607360000000, 0.601243380000000 ] mass: 74.921600 - symbol: S # 13 coordinates: [ 0.205644710000000, 0.003795210000000, 0.202570490000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.794355290000000, 0.503795210000000, 0.797429510000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.205644710000000, 0.496204790000000, 0.202570490000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.251836490000000, 0.250000000000000, 0.784834580000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.748163510000000, 0.750000000000000, 0.215165420000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.794355290000000, 0.996204790000000, 0.797429510000000 ] mass: 32.065000 - symbol: Cl # 19 coordinates: [ 0.285552430000000, 0.750000000000000, 0.645012440000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.611662590000000, 0.250000000000000, 0.051568570000000 ] mass: 35.453000 - symbol: Cl # 21 coordinates: [ 0.388337410000000, 0.750000000000000, 0.948431430000000 ] mass: 35.453000 - symbol: Cl # 22 coordinates: [ 0.714447570000000, 0.250000000000000, 0.354987560000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.163145925506115, 0.000000000000000, 0.036446369803978 ] # a* - [ 0.000000000000000, 0.145177996259016, 0.000000000000000 ] # b* - [ -0.000669711696189, 0.000000000000000, 0.088718069914325 ] # c*unit_cell: lattice: - [ 6.119162720000000, 0.000000000000000, 0.046192110000000 ] # a - [ 0.000000000000000, 6.888096170000000, 0.000000000000000 ] # b - [ -2.513820100000000, 0.000000000000000, 11.252684670000001 ] # c points: - symbol: Cu # 1 coordinates: [ 0.434432000000000, 0.969958140000000, 0.807681570000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.565568000000000, 0.030041860000000, 0.192318430000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.434432000000000, 0.530041860000000, 0.807681570000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.565568000000000, 0.469958140000000, 0.192318430000000 ] mass: 63.546000 reduced_to: 4 - symbol: As # 5 coordinates: [ 0.022474190000000, 0.750000000000000, 0.101577040000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 6 coordinates: [ 0.267943980000000, 0.568607360000000, 0.398756620000000 ] mass: 74.921600 reduced_to: 6 - symbol: As # 7 coordinates: [ 0.923644250000000, 0.750000000000000, 0.411131010000000 ] mass: 74.921600 reduced_to: 7 - symbol: As # 8 coordinates: [ 0.267943980000000, 0.931392640000000, 0.398756620000000 ] mass: 74.921600 reduced_to: 8 - symbol: As # 9 coordinates: [ 0.732056020000000, 0.431392640000000, 0.601243380000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.977525810000000, 0.250000000000000, 0.898422960000000 ] mass: 74.921600 reduced_to: 10 - symbol: As # 11 coordinates: [ 0.076355750000000, 0.250000000000000, 0.588868990000000 ] mass: 74.921600 reduced_to: 11 - symbol: As # 12 coordinates: [ 0.732056020000000, 0.068607360000000, 0.601243380000000 ] mass: 74.921600 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.205644710000000, 0.003795210000000, 0.202570490000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.794355290000000, 0.503795210000000, 0.797429510000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.205644710000000, 0.496204790000000, 0.202570490000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.251836490000000, 0.250000000000000, 0.784834580000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.748163510000000, 0.750000000000000, 0.215165420000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.794355290000000, 0.996204790000000, 0.797429510000000 ] mass: 32.065000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.285552430000000, 0.750000000000000, 0.645012440000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.611662590000000, 0.250000000000000, 0.051568570000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.388337410000000, 0.750000000000000, 0.948431430000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.714447570000000, 0.250000000000000, 0.354987560000000 ] mass: 35.453000 reduced_to: 22supercell: lattice: - [ 12.238325440000001, 0.000000000000000, 0.092384220000000 ] # a - [ 0.000000000000000, 13.776192340000000, 0.000000000000000 ] # b - [ -2.513820100000000, 0.000000000000000, 11.252684670000001 ] # c points: - symbol: Cu # 1 coordinates: [ 0.217216000000000, 0.484979070000000, 0.807681570000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.717216000000000, 0.484979070000000, 0.807681570000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.217216000000000, 0.984979070000000, 0.807681570000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.717216000000000, 0.984979070000000, 0.807681570000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.282784000000000, 0.015020930000000, 0.192318430000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.782784000000000, 0.015020930000000, 0.192318430000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 7 coordinates: [ 0.282784000000000, 0.515020930000000, 0.192318430000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 8 coordinates: [ 0.782784000000000, 0.515020930000000, 0.192318430000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 9 coordinates: [ 0.217216000000000, 0.265020930000000, 0.807681570000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.717216000000000, 0.265020930000000, 0.807681570000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 11 coordinates: [ 0.217216000000000, 0.765020930000000, 0.807681570000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 12 coordinates: [ 0.717216000000000, 0.765020930000000, 0.807681570000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 13 coordinates: [ 0.282784000000000, 0.234979070000000, 0.192318430000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.782784000000000, 0.234979070000000, 0.192318430000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.282784000000000, 0.734979070000000, 0.192318430000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 16 coordinates: [ 0.782784000000000, 0.734979070000000, 0.192318430000000 ] mass: 63.546000 reduced_to: 13 - symbol: As # 17 coordinates: [ 0.011237095000000, 0.375000000000000, 0.101577040000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 18 coordinates: [ 0.511237095000000, 0.375000000000000, 0.101577040000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 19 coordinates: [ 0.011237095000000, 0.875000000000000, 0.101577040000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 20 coordinates: [ 0.511237095000000, 0.875000000000000, 0.101577040000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 21 coordinates: [ 0.133971990000000, 0.284303680000000, 0.398756620000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 22 coordinates: [ 0.633971990000000, 0.284303680000000, 0.398756620000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 23 coordinates: [ 0.133971990000000, 0.784303680000000, 0.398756620000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 24 coordinates: [ 0.633971990000000, 0.784303680000000, 0.398756620000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 25 coordinates: [ 0.461822125000000, 0.375000000000000, 0.411131010000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 26 coordinates: [ 0.961822125000000, 0.375000000000000, 0.411131010000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 27 coordinates: [ 0.461822125000000, 0.875000000000000, 0.411131010000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 28 coordinates: [ 0.961822125000000, 0.875000000000000, 0.411131010000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 29 coordinates: [ 0.133971990000000, 0.465696320000000, 0.398756620000000 ] mass: 74.921600 reduced_to: 29 - symbol: As # 30 coordinates: [ 0.633971990000000, 0.465696320000000, 0.398756620000000 ] mass: 74.921600 reduced_to: 29 - symbol: As # 31 coordinates: [ 0.133971990000000, 0.965696320000000, 0.398756620000000 ] mass: 74.921600 reduced_to: 29 - symbol: As # 32 coordinates: [ 0.633971990000000, 0.965696320000000, 0.398756620000000 ] mass: 74.921600 reduced_to: 29 - symbol: As # 33 coordinates: [ 0.366028010000000, 0.215696320000000, 0.601243380000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 34 coordinates: [ 0.866028010000000, 0.215696320000000, 0.601243380000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 35 coordinates: [ 0.366028010000000, 0.715696320000000, 0.601243380000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 36 coordinates: [ 0.866028010000000, 0.715696320000000, 0.601243380000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 37 coordinates: [ 0.488762905000000, 0.125000000000000, 0.898422960000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 38 coordinates: [ 0.988762905000000, 0.125000000000000, 0.898422960000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 39 coordinates: [ 0.488762905000000, 0.625000000000000, 0.898422960000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 40 coordinates: [ 0.988762905000000, 0.625000000000000, 0.898422960000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 41 coordinates: [ 0.038177875000000, 0.125000000000000, 0.588868990000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 42 coordinates: [ 0.538177875000000, 0.125000000000000, 0.588868990000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 43 coordinates: [ 0.038177875000000, 0.625000000000000, 0.588868990000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 44 coordinates: [ 0.538177875000000, 0.625000000000000, 0.588868990000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 45 coordinates: [ 0.366028010000000, 0.034303680000000, 0.601243380000000 ] mass: 74.921600 reduced_to: 45 - symbol: As # 46 coordinates: [ 0.866028010000000, 0.034303680000000, 0.601243380000000 ] mass: 74.921600 reduced_to: 45 - symbol: As # 47 coordinates: [ 0.366028010000000, 0.534303680000000, 0.601243380000000 ] mass: 74.921600 reduced_to: 45 - symbol: As # 48 coordinates: [ 0.866028010000000, 0.534303680000000, 0.601243380000000 ] mass: 74.921600 reduced_to: 45 - symbol: S # 49 coordinates: [ 0.102822355000000, 0.001897605000000, 0.202570490000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.602822355000000, 0.001897605000000, 0.202570490000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.102822355000000, 0.501897605000000, 0.202570490000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.602822355000000, 0.501897605000000, 0.202570490000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.397177645000000, 0.251897605000000, 0.797429510000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.897177645000000, 0.251897605000000, 0.797429510000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.397177645000000, 0.751897605000000, 0.797429510000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.897177645000000, 0.751897605000000, 0.797429510000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.102822355000000, 0.248102395000000, 0.202570490000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.602822355000000, 0.248102395000000, 0.202570490000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.102822355000000, 0.748102395000000, 0.202570490000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.602822355000000, 0.748102395000000, 0.202570490000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.125918245000000, 0.125000000000000, 0.784834580000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.625918245000000, 0.125000000000000, 0.784834580000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.125918245000000, 0.625000000000000, 0.784834580000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.625918245000000, 0.625000000000000, 0.784834580000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.374081755000000, 0.375000000000000, 0.215165420000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.874081755000000, 0.375000000000000, 0.215165420000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.374081755000000, 0.875000000000000, 0.215165420000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.874081755000000, 0.875000000000000, 0.215165420000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.397177645000000, 0.498102395000000, 0.797429510000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.897177645000000, 0.498102395000000, 0.797429510000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.397177645000000, 0.998102395000000, 0.797429510000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.897177645000000, 0.998102395000000, 0.797429510000000 ] mass: 32.065000 reduced_to: 69 - symbol: Cl # 73 coordinates: [ 0.142776215000000, 0.375000000000000, 0.645012440000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.642776215000000, 0.375000000000000, 0.645012440000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.142776215000000, 0.875000000000000, 0.645012440000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.642776215000000, 0.875000000000000, 0.645012440000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.305831295000000, 0.125000000000000, 0.051568570000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 78 coordinates: [ 0.805831295000000, 0.125000000000000, 0.051568570000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 79 coordinates: [ 0.305831295000000, 0.625000000000000, 0.051568570000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 80 coordinates: [ 0.805831295000000, 0.625000000000000, 0.051568570000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 81 coordinates: [ 0.194168705000000, 0.375000000000000, 0.948431430000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 82 coordinates: [ 0.694168705000000, 0.375000000000000, 0.948431430000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 83 coordinates: [ 0.194168705000000, 0.875000000000000, 0.948431430000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 84 coordinates: [ 0.694168705000000, 0.875000000000000, 0.948431430000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 85 coordinates: [ 0.357223785000000, 0.125000000000000, 0.354987560000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 86 coordinates: [ 0.857223785000000, 0.125000000000000, 0.354987560000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 87 coordinates: [ 0.357223785000000, 0.625000000000000, 0.354987560000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 88 coordinates: [ 0.857223785000000, 0.625000000000000, 0.354987560000000 ] mass: 35.453000 reduced_to: 85born_effective_charge:- # 1 (Cu) - [ 0.132140690000000, 0.450660940000000, 0.052283850000000 ] - [ 0.295825480000000, 1.019223100000000, 0.135410660000000 ] - [ -0.137955150000000, -0.126119830000000, 1.261636050000000 ]- # 2 (Cu) - [ 0.132140690000000, 0.450660940000000, 0.052283850000000 ] - [ 0.295825480000000, 1.019223100000000, 0.135410660000000 ] - [ -0.137955150000000, -0.126119830000000, 1.261636050000000 ]- # 3 (Cu) - [ 0.132140690000000, -0.450660940000000, 0.052283850000000 ] - [ -0.295825480000000, 1.019223100000000, -0.135410660000000 ] - [ -0.137955150000000, 0.126119830000000, 1.261636050000000 ]- # 4 (Cu) - [ 0.132140690000000, -0.450660940000000, 0.052283850000000 ] - [ -0.295825480000000, 1.019223100000000, -0.135410660000000 ] - [ -0.137955150000000, 0.126119830000000, 1.261636050000000 ]- # 5 (As) - [ 2.117598840000000, 0.000000000000000, -0.505345610000000 ] - [ 0.000000000000000, 1.094959100000000, 0.000000000000000 ] - [ -0.935816160000000, 0.000000000000000, 1.970982770000000 ]- # 6 (As) - [ 0.541518900000000, 0.115759010000000, -0.440321110000000 ] - [ 0.062252790000000, 0.340052460000000, 0.121470390000000 ] - [ -0.115719620000000, 0.063789120000000, 1.641926260000000 ]- # 7 (As) - [ -0.217292600000000, 0.000000000000000, 0.553810250000000 ] - [ 0.000000000000000, 0.411422290000000, 0.000000000000000 ] - [ 0.483185990000000, 0.000000000000000, 1.308974910000000 ]- # 8 (As) - [ 0.541518900000000, -0.115759010000000, -0.440321110000000 ] - [ -0.062252790000000, 0.340052460000000, -0.121470390000000 ] - [ -0.115719620000000, -0.063789120000000, 1.641926260000000 ]- # 9 (As) - [ 0.541518900000000, 0.115759010000000, -0.440321110000000 ] - [ 0.062252790000000, 0.340052460000000, 0.121470390000000 ] - [ -0.115719620000000, 0.063789120000000, 1.641926260000000 ]- # 10 (As) - [ 2.117598840000000, 0.000000000000000, -0.505345610000000 ] - [ 0.000000000000000, 1.094959100000000, 0.000000000000000 ] - [ -0.935816160000000, 0.000000000000000, 1.970982770000000 ]- # 11 (As) - [ -0.217292600000000, 0.000000000000000, 0.553810250000000 ] - [ 0.000000000000000, 0.411422290000000, 0.000000000000000 ] - [ 0.483185990000000, 0.000000000000000, 1.308974910000000 ]- # 12 (As) - [ 0.541518900000000, -0.115759010000000, -0.440321110000000 ] - [ -0.062252790000000, 0.340052460000000, -0.121470390000000 ] - [ -0.115719620000000, -0.063789120000000, 1.641926260000000 ]- # 13 (S) - [ -0.299786730000000, -0.212670920000000, -0.064848830000000 ] - [ -0.049091410000000, -0.684241770000000, -0.218900860000000 ] - [ -0.063830110000000, -0.222306000000000, -1.475118230000000 ]- # 14 (S) - [ -0.299786730000000, 0.212670920000000, -0.064848830000000 ] - [ 0.049091410000000, -0.684241770000000, 0.218900860000000 ] - [ -0.063830110000000, 0.222306000000000, -1.475118230000000 ]- # 15 (S) - [ -0.299786730000000, 0.212670920000000, -0.064848830000000 ] - 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