# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/95298840-e349-4098-917f-b059ef85a08d/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 TlCuPSe3 / P2_1/c (14) / materials id 569129](https://mdr.nims.go.jp/datasets/18461428-f7ac-430f-8996-bad686fa2fef) ## 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/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.370647160000000, 0.000000000000000, -0.053606900000000 ] # a - [ 0.000000000000000, 9.227802090000001, 0.000000000000000 ] # b - [ -7.262525740000000, 0.000000000000000, 8.494552049999999 ] # c points: - symbol: Tl # 1 coordinates: [ 0.737644790000000, 0.040190180000000, 0.253829780000000 ] mass: 204.383300 - symbol: Tl # 2 coordinates: [ 0.262355210000000, 0.959809820000000, 0.746170220000000 ] mass: 204.383300 - symbol: Tl # 3 coordinates: [ 0.737644790000000, 0.459809820000000, 0.753829780000000 ] mass: 204.383300 - symbol: Tl # 4 coordinates: [ 0.262355210000000, 0.540190180000000, 0.246170220000000 ] mass: 204.383300 - symbol: Cu # 5 coordinates: [ 0.081478070000000, 0.842880320000000, 0.271446270000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.081478070000000, 0.657119680000000, 0.771446270000000 ] mass: 63.546000 - symbol: Cu # 7 coordinates: [ 0.918521930000000, 0.342880320000000, 0.228553730000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.918521930000000, 0.157119680000000, 0.728553730000000 ] mass: 63.546000 - symbol: P # 9 coordinates: [ 0.925169580000000, 0.896795570000000, 0.930660410000000 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.074830420000000, 0.103204430000000, 0.069339590000000 ] mass: 30.973762 - symbol: P # 11 coordinates: [ 0.925169580000000, 0.603204430000000, 0.430660410000000 ] mass: 30.973762 - symbol: P # 12 coordinates: [ 0.074830420000000, 0.396795570000000, 0.569339590000000 ] mass: 30.973762 - symbol: Se # 13 coordinates: [ 0.760085250000000, 0.774189570000000, 0.010585870000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.664143130000000, 0.972525740000000, 0.684324850000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.335856870000000, 0.472525740000000, 0.815675150000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.751817120000000, 0.276784470000000, 0.494373670000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.248182880000000, 0.776784470000000, 0.005626330000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.335856870000000, 0.027474260000000, 0.315675150000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.239914750000000, 0.225810430000000, 0.989414130000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.239914750000000, 0.274189570000000, 0.489414130000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.248182880000000, 0.723215530000000, 0.505626330000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.751817120000000, 0.223215530000000, 0.994373670000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.760085250000000, 0.725810430000000, 0.510585870000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.664143130000000, 0.527474260000000, 0.184324850000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.136522214554539, 0.000000000000000, 0.116721410552089 ] # a* - [ 0.000000000000000, 0.108368167224098, 0.000000000000000 ] # b* - [ 0.000861556049139, 0.000000000000000, 0.118459109681166 ] # c*unit_cell: lattice: - [ 7.370647160000000, 0.000000000000000, -0.053606900000000 ] # a - [ 0.000000000000000, 9.227802090000001, 0.000000000000000 ] # b - [ -7.262525740000000, 0.000000000000000, 8.494552049999999 ] # c points: - symbol: Tl # 1 coordinates: [ 0.737644790000000, 0.040190180000000, 0.253829780000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 2 coordinates: [ 0.262355210000000, 0.959809820000000, 0.746170220000000 ] mass: 204.383300 reduced_to: 2 - symbol: Tl # 3 coordinates: [ 0.737644790000000, 0.459809820000000, 0.753829780000000 ] mass: 204.383300 reduced_to: 3 - symbol: Tl # 4 coordinates: [ 0.262355210000000, 0.540190180000000, 0.246170220000000 ] mass: 204.383300 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.081478070000000, 0.842880320000000, 0.271446270000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.081478070000000, 0.657119680000000, 0.771446270000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.918521930000000, 0.342880320000000, 0.228553730000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.918521930000000, 0.157119680000000, 0.728553730000000 ] mass: 63.546000 reduced_to: 8 - symbol: P # 9 coordinates: [ 0.925169580000000, 0.896795570000000, 0.930660410000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.074830420000000, 0.103204430000000, 0.069339590000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 11 coordinates: [ 0.925169580000000, 0.603204430000000, 0.430660410000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 12 coordinates: [ 0.074830420000000, 0.396795570000000, 0.569339590000000 ] mass: 30.973762 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.760085250000000, 0.774189570000000, 0.010585870000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.664143130000000, 0.972525740000000, 0.684324850000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.335856870000000, 0.472525740000000, 0.815675150000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.751817120000000, 0.276784470000000, 0.494373670000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.248182880000000, 0.776784470000000, 0.005626330000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.335856870000000, 0.027474260000000, 0.315675150000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.239914750000000, 0.225810430000000, 0.989414130000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.239914750000000, 0.274189570000000, 0.489414130000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.248182880000000, 0.723215530000000, 0.505626330000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.751817120000000, 0.223215530000000, 0.994373670000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.760085250000000, 0.725810430000000, 0.510585870000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.664143130000000, 0.527474260000000, 0.184324850000000 ] mass: 78.960000 reduced_to: 24supercell: lattice: - [ 14.741294320000000, 0.000000000000000, -0.107213800000000 ] # a - [ 0.000000000000000, 18.455604180000002, 0.000000000000000 ] # b - [ -7.262525740000000, 0.000000000000000, 8.494552049999999 ] # c points: - symbol: Tl # 1 coordinates: [ 0.368822395000000, 0.020095090000000, 0.253829780000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 2 coordinates: [ 0.868822395000000, 0.020095090000000, 0.253829780000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 3 coordinates: [ 0.368822395000000, 0.520095090000000, 0.253829780000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 4 coordinates: [ 0.868822395000000, 0.520095090000000, 0.253829780000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 5 coordinates: [ 0.131177605000000, 0.479904910000000, 0.746170220000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 6 coordinates: [ 0.631177605000000, 0.479904910000000, 0.746170220000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 7 coordinates: [ 0.131177605000000, 0.979904910000000, 0.746170220000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 8 coordinates: [ 0.631177605000000, 0.979904910000000, 0.746170220000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 9 coordinates: [ 0.368822395000000, 0.229904910000000, 0.753829780000000 ] mass: 204.383300 reduced_to: 9 - symbol: Tl # 10 coordinates: [ 0.868822395000000, 0.229904910000000, 0.753829780000000 ] mass: 204.383300 reduced_to: 9 - symbol: Tl # 11 coordinates: [ 0.368822395000000, 0.729904910000000, 0.753829780000000 ] mass: 204.383300 reduced_to: 9 - symbol: Tl # 12 coordinates: [ 0.868822395000000, 0.729904910000000, 0.753829780000000 ] mass: 204.383300 reduced_to: 9 - symbol: Tl # 13 coordinates: [ 0.131177605000000, 0.270095090000000, 0.246170220000000 ] mass: 204.383300 reduced_to: 13 - symbol: Tl # 14 coordinates: [ 0.631177605000000, 0.270095090000000, 0.246170220000000 ] mass: 204.383300 reduced_to: 13 - symbol: Tl # 15 coordinates: [ 0.131177605000000, 0.770095090000000, 0.246170220000000 ] mass: 204.383300 reduced_to: 13 - symbol: Tl # 16 coordinates: [ 0.631177605000000, 0.770095090000000, 0.246170220000000 ] mass: 204.383300 reduced_to: 13 - symbol: Cu # 17 coordinates: [ 0.040739035000000, 0.421440160000000, 0.271446270000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.540739035000000, 0.421440160000000, 0.271446270000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 19 coordinates: [ 0.040739035000000, 0.921440160000000, 0.271446270000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 20 coordinates: [ 0.540739035000000, 0.921440160000000, 0.271446270000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 21 coordinates: [ 0.040739035000000, 0.328559840000000, 0.771446270000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 22 coordinates: [ 0.540739035000000, 0.328559840000000, 0.771446270000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 23 coordinates: [ 0.040739035000000, 0.828559840000000, 0.771446270000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 24 coordinates: [ 0.540739035000000, 0.828559840000000, 0.771446270000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 25 coordinates: [ 0.459260965000000, 0.171440160000000, 0.228553730000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.959260965000000, 0.171440160000000, 0.228553730000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 27 coordinates: [ 0.459260965000000, 0.671440160000000, 0.228553730000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 28 coordinates: [ 0.959260965000000, 0.671440160000000, 0.228553730000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 29 coordinates: [ 0.459260965000000, 0.078559840000000, 0.728553730000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 30 coordinates: [ 0.959260965000000, 0.078559840000000, 0.728553730000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 31 coordinates: [ 0.459260965000000, 0.578559840000000, 0.728553730000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 32 coordinates: [ 0.959260965000000, 0.578559840000000, 0.728553730000000 ] mass: 63.546000 reduced_to: 29 - symbol: P # 33 coordinates: [ 0.462584790000000, 0.448397785000000, 0.930660410000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 34 coordinates: [ 0.962584790000000, 0.448397785000000, 0.930660410000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 35 coordinates: [ 0.462584790000000, 0.948397785000000, 0.930660410000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 36 coordinates: [ 0.962584790000000, 0.948397785000000, 0.930660410000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 37 coordinates: [ 0.037415210000000, 0.051602215000000, 0.069339590000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 38 coordinates: [ 0.537415210000000, 0.051602215000000, 0.069339590000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 39 coordinates: [ 0.037415210000000, 0.551602215000000, 0.069339590000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 40 coordinates: [ 0.537415210000000, 0.551602215000000, 0.069339590000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 41 coordinates: [ 0.462584790000000, 0.301602215000000, 0.430660410000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 42 coordinates: [ 0.962584790000000, 0.301602215000000, 0.430660410000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 43 coordinates: [ 0.462584790000000, 0.801602215000000, 0.430660410000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 44 coordinates: [ 0.962584790000000, 0.801602215000000, 0.430660410000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 45 coordinates: [ 0.037415210000000, 0.198397785000000, 0.569339590000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 46 coordinates: [ 0.537415210000000, 0.198397785000000, 0.569339590000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 47 coordinates: [ 0.037415210000000, 0.698397785000000, 0.569339590000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 48 coordinates: [ 0.537415210000000, 0.698397785000000, 0.569339590000000 ] mass: 30.973762 reduced_to: 45 - symbol: Se # 49 coordinates: [ 0.380042625000000, 0.387094785000000, 0.010585870000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.880042625000000, 0.387094785000000, 0.010585870000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.380042625000000, 0.887094785000000, 0.010585870000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.880042625000000, 0.887094785000000, 0.010585870000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.332071565000000, 0.486262870000000, 0.684324850000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.832071565000000, 0.486262870000000, 0.684324850000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.332071565000000, 0.986262870000000, 0.684324850000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 56 coordinates: [ 0.832071565000000, 0.986262870000000, 0.684324850000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 57 coordinates: [ 0.167928435000000, 0.236262870000000, 0.815675150000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.667928435000000, 0.236262870000000, 0.815675150000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.167928435000000, 0.736262870000000, 0.815675150000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.667928435000000, 0.736262870000000, 0.815675150000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.375908560000000, 0.138392235000000, 0.494373670000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.875908560000000, 0.138392235000000, 0.494373670000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.375908560000000, 0.638392235000000, 0.494373670000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.875908560000000, 0.638392235000000, 0.494373670000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.124091440000000, 0.388392235000000, 0.005626330000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.624091440000000, 0.388392235000000, 0.005626330000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.124091440000000, 0.888392235000000, 0.005626330000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.624091440000000, 0.888392235000000, 0.005626330000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.167928435000000, 0.013737130000000, 0.315675150000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.667928435000000, 0.013737130000000, 0.315675150000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 71 coordinates: [ 0.167928435000000, 0.513737130000000, 0.315675150000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 72 coordinates: [ 0.667928435000000, 0.513737130000000, 0.315675150000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 73 coordinates: [ 0.119957375000000, 0.112905215000000, 0.989414130000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.619957375000000, 0.112905215000000, 0.989414130000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.119957375000000, 0.612905215000000, 0.989414130000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.619957375000000, 0.612905215000000, 0.989414130000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.119957375000000, 0.137094785000000, 0.489414130000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 78 coordinates: [ 0.619957375000000, 0.137094785000000, 0.489414130000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 79 coordinates: [ 0.119957375000000, 0.637094785000000, 0.489414130000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 80 coordinates: [ 0.619957375000000, 0.637094785000000, 0.489414130000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 81 coordinates: [ 0.124091440000000, 0.361607765000000, 0.505626330000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.624091440000000, 0.361607765000000, 0.505626330000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.124091440000000, 0.861607765000000, 0.505626330000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.624091440000000, 0.861607765000000, 0.505626330000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.375908560000000, 0.111607765000000, 0.994373670000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 86 coordinates: [ 0.875908560000000, 0.111607765000000, 0.994373670000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 87 coordinates: [ 0.375908560000000, 0.611607765000000, 0.994373670000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 88 coordinates: [ 0.875908560000000, 0.611607765000000, 0.994373670000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 89 coordinates: [ 0.380042625000000, 0.362905215000000, 0.510585870000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 90 coordinates: [ 0.880042625000000, 0.362905215000000, 0.510585870000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 91 coordinates: [ 0.380042625000000, 0.862905215000000, 0.510585870000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 92 coordinates: [ 0.880042625000000, 0.862905215000000, 0.510585870000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 93 coordinates: [ 0.332071565000000, 0.263737130000000, 0.184324850000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 94 coordinates: [ 0.832071565000000, 0.263737130000000, 0.184324850000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 95 coordinates: [ 0.332071565000000, 0.763737130000000, 0.184324850000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 96 coordinates: [ 0.832071565000000, 0.763737130000000, 0.184324850000000 ] mass: 78.960000 reduced_to: 93born_effective_charge:- # 1 (Tl) - [ 2.777309490000000, 0.023687780000000, 0.002477260000000 ] - [ 0.252621400000000, 2.044174350000000, 0.210401950000000 ] - [ 0.054322320000000, 0.295077100000000, 1.958304480000000 ]- # 2 (Tl) - [ 2.777309490000000, 0.023687780000000, 0.002477260000000 ] - [ 0.252621400000000, 2.044174350000000, 0.210401950000000 ] - [ 0.054322320000000, 0.295077100000000, 1.958304480000000 ]- # 3 (Tl) - [ 2.777309490000000, -0.023687780000000, 0.002477260000000 ] - [ -0.252621400000000, 2.044174350000000, -0.210401950000000 ] - [ 0.054322320000000, -0.295077100000000, 1.958304480000000 ]- # 4 (Tl) - [ 2.777309490000000, -0.023687780000000, 0.002477260000000 ] - [ -0.252621400000000, 2.044174350000000, -0.210401950000000 ] - [ 0.054322320000000, -0.295077100000000, 1.958304480000000 ]- # 5 (Cu) - [ 0.168747690000000, 0.334199350000000, 0.018361710000000 ] - [ 0.365636270000000, 0.257973270000000, -0.082410380000000 ] - [ 0.073147360000000, 0.051391700000000, 0.380790410000000 ]- # 6 (Cu) - [ 0.168747690000000, -0.334199350000000, 0.018361710000000 ] - [ -0.365636270000000, 0.257973270000000, 0.082410380000000 ] - [ 0.073147360000000, -0.051391700000000, 0.380790410000000 ]- # 7 (Cu) - [ 0.168747690000000, -0.334199350000000, 0.018361710000000 ] - [ -0.365636270000000, 0.257973270000000, 0.082410380000000 ] - [ 0.073147360000000, -0.051391700000000, 0.380790410000000 ]- # 8 (Cu) - [ 0.168747690000000, 0.334199350000000, 0.018361710000000 ] - [ 0.365636270000000, 0.257973270000000, -0.082410380000000 ] - [ 0.073147360000000, 0.051391700000000, 0.380790410000000 ]- # 9 (P) - [ 1.985100530000000, -0.087204930000000, -0.287420280000000 ] - [ -0.633902290000000, 1.085634180000000, -0.456841350000000 ] - [ -0.459718620000000, -0.535087070000000, 1.942831660000000 ]- # 10 (P) - [ 1.985100530000000, -0.087204930000000, -0.287420280000000 ] - [ -0.633902290000000, 1.085634180000000, -0.456841350000000 ] - [ -0.459718620000000, -0.535087070000000, 1.942831660000000 ]- # 11 (P) - [ 1.985100530000000, 0.087204930000000, -0.287420280000000 ] - [ 0.633902290000000, 1.085634180000000, 0.456841350000000 ] - [ -0.459718620000000, 0.535087070000000, 1.942831660000000 ]- # 12 (P) - [ 1.985100530000000, 0.087204930000000, -0.287420280000000 ] - [ 0.633902290000000, 1.085634180000000, 0.456841350000000 ] - [ -0.459718620000000, 0.535087070000000, 1.942831660000000 ]- # 13 (Se) - [ -1.620395990000000, 0.408945040000000, -0.229751230000000 ] - [ 0.593182200000000, -0.945325120000000, -0.004477010000000 ] - [ -0.213921520000000, -0.051551110000000, -1.256396700000000 ]- # 14 (Se) - [ -1.654904940000000, -0.157372810000000, 0.156184540000000 ] - [ -0.118578440000000, -1.243267760000000, -0.072531070000000 ] - [ 0.017668250000000, 0.088247670000000, -1.941255670000000 ]- # 15 (Se) - [ -1.654904940000000, 0.157372810000000, 0.156184540000000 ] - [ 0.118578440000000, -1.243267760000000, 0.072531070000000 ] - [ 0.017668250000000, -0.088247670000000, -1.941255670000000 ]- # 16 (Se) - [ -1.655856790000000, 0.310197210000000, 0.340148000000000 ] - [ 0.045059600000000, -1.199188910000000, 0.012059850000000 ] - [ 0.528502200000000, 0.126406490000000, -1.084274190000000 ]- # 17 (Se) - [ -1.655856790000000, -0.310197210000000, 0.340148000000000 ] - [ -0.045059600000000, -1.199188910000000, -0.012059850000000 ] - [ 0.528502200000000, -0.126406490000000, -1.084274190000000 ]- # 18 (Se) - [ -1.654904940000000, -0.157372810000000, 0.156184540000000 ] - [ -0.118578440000000, -1.243267760000000, -0.072531070000000 ] - [ 0.017668250000000, 0.088247670000000, -1.941255670000000 ]- # 19 (Se) - [ -1.620395990000000, 0.408945040000000, -0.229751230000000 ] - [ 0.593182200000000, -0.945325120000000, -0.004477010000000 ] - [ -0.213921520000000, -0.051551110000000, -1.256396700000000 ]- # 20 (Se) - [ -1.620395990000000, -0.408945040000000, -0.229751230000000 ] - [ -0.593182200000000, -0.945325120000000, 0.004477010000000 ] - [ -0.213921520000000, 0.051551110000000, -1.256396700000000 ]- # 21 (Se) - [ -1.655856790000000, 0.310197210000000, 0.340148000000000 ] - [ 0.045059600000000, -1.199188910000000, 0.012059850000000 ] - [ 0.528502200000000, 0.126406490000000, -1.084274190000000 ]- # 22 (Se) - [ -1.655856790000000, -0.310197210000000, 0.340148000000000 ] - [ -0.045059600000000, -1.199188910000000, -0.012059850000000 ] - [ 0.528502200000000, -0.126406490000000, -1.084274190000000 ]- # 23 (Se) - [ -1.620395990000000, -0.408945040000000, -0.229751230000000 ] - [ -0.593182200000000, -0.945325120000000, 0.004477010000000 ] - [ -0.213921520000000, 0.051551110000000, -1.256396700000000 ]- # 24 (Se) - [ -1.654904940000000, 0.157372810000000, 0.156184540000000 ] - [ 0.118578440000000, -1.243267760000000, 0.072531070000000 ] - [ 0.017668250000000, -0.088247670000000, -1.941255670000000 ]dielectric_constant: - [ 11.117158140000001, 0.000000000000000, -0.546705750000000 ] - [ 0.000000000000000, 10.072233080000000, 0.000000000000000 ] - [ -0.546709910000000, 0.000000000000000, 10.715949350000001 ]displacements:- atom: 1 displacement: [ 0.0099997355260396, 0.0000000000000000, -0.0000727283250350 ] forces: - [ -0.0086360100000000, 0.0029975900000000, -0.0002371200000000 ] - [ 0.0016250900000000, 0.0003239900000000, 0.0000740800000000 ] - [ 0.0002206600000000, 0.0003446900000000, 0.0000320300000000 ] - [ 0.0002659400000000, 0.0003521900000000, 0.0000712200000000 ] - [ -0.0002512100000000, -0.0002678100000000, -0.0000622400000000 ] - [ -0.0001963400000000, -0.0002571800000000, -0.0000130400000000 ] - [ -0.0010553600000000, -0.0003525000000000, -0.0003690400000000 ] - [ -0.0002706200000000, -0.0003359200000000, 0.0002501600000000 ] - 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