# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/af542a55-f390-4bec-9f71-6998dbdc5c7e/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 Sm3SiCuSe7 / P6_3 (173) / materials id 570045](https://mdr.nims.go.jp/datasets/ce78e5f3-2e0d-47ec-8423-2f4bbd9a313b) ## 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: "P6_3" number: 173 Hall_symbol: "P 6c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.363540589999999, 0.000000000000000, 0.000000000000000 ] # a - [ -5.181770280000000, 8.975089420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.935373840000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.644425150000000, 0.871322670000000, 0.256629780000000 ] mass: 150.360000 - symbol: Sm # 2 coordinates: [ 0.226897520000000, 0.355574850000000, 0.256629780000000 ] mass: 150.360000 - symbol: Sm # 3 coordinates: [ 0.355574850000000, 0.128677330000000, 0.756629780000000 ] mass: 150.360000 - symbol: Sm # 4 coordinates: [ 0.871322670000000, 0.226897520000000, 0.756629780000000 ] mass: 150.360000 - symbol: Sm # 5 coordinates: [ 0.128677330000000, 0.773102480000000, 0.256629780000000 ] mass: 150.360000 - symbol: Sm # 6 coordinates: [ 0.773102480000000, 0.644425150000000, 0.756629780000000 ] mass: 150.360000 - symbol: Si # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.170161390000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.670161390000000 ] mass: 28.085500 - symbol: Cu # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.284352060000000 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.784352060000000 ] mass: 63.546000 - symbol: Se # 11 coordinates: [ 0.898853710000000, 0.480063480000000, 0.017796940000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.549625180000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.906185420000000, 0.164817540000000, 0.272397230000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.835182460000000, 0.741367900000000, 0.272397230000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.049625180000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.258632100000000, 0.093814580000000, 0.272397230000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.418790230000000, 0.898853710000000, 0.517796940000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.741367900000000, 0.906185420000000, 0.772397230000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.093814580000000, 0.835182460000000, 0.772397230000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.480063480000000, 0.581209770000000, 0.517796940000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.581209770000000, 0.101146290000000, 0.017796940000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.164817540000000, 0.258632100000000, 0.772397230000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.519936520000000, 0.418790230000000, 0.017796940000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.101146290000000, 0.519936520000000, 0.517796940000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.096492119784326, 0.055709751196286, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.111419502715105, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.168481384148163 ] # c*unit_cell: lattice: - [ 10.363540589999999, 0.000000000000000, 0.000000000000000 ] # a - [ -5.181770280000000, 8.975089420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.935373840000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.644425150000000, 0.871322670000000, 0.256629780000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 2 coordinates: [ 0.226897520000000, 0.355574850000000, 0.256629780000000 ] mass: 150.360000 reduced_to: 2 - symbol: Sm # 3 coordinates: [ 0.355574850000000, 0.128677330000000, 0.756629780000000 ] mass: 150.360000 reduced_to: 3 - symbol: Sm # 4 coordinates: [ 0.871322670000000, 0.226897520000000, 0.756629780000000 ] mass: 150.360000 reduced_to: 4 - symbol: Sm # 5 coordinates: [ 0.128677330000000, 0.773102480000000, 0.256629780000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 6 coordinates: [ 0.773102480000000, 0.644425150000000, 0.756629780000000 ] mass: 150.360000 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.170161390000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.670161390000000 ] mass: 28.085500 reduced_to: 8 - symbol: Cu # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.284352060000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.784352060000000 ] mass: 63.546000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.898853710000000, 0.480063480000000, 0.017796940000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.549625180000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.906185420000000, 0.164817540000000, 0.272397230000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.835182460000000, 0.741367900000000, 0.272397230000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.049625180000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.258632100000000, 0.093814580000000, 0.272397230000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.418790230000000, 0.898853710000000, 0.517796940000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.741367900000000, 0.906185420000000, 0.772397230000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.093814580000000, 0.835182460000000, 0.772397230000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.480063480000000, 0.581209770000000, 0.517796940000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.581209770000000, 0.101146290000000, 0.017796940000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.164817540000000, 0.258632100000000, 0.772397230000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.519936520000000, 0.418790230000000, 0.017796940000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.101146290000000, 0.519936520000000, 0.517796940000000 ] mass: 78.960000 reduced_to: 24supercell: lattice: - [ 10.363540589999999, 0.000000000000000, 0.000000000000000 ] # a - [ -5.181770280000000, 8.975089420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.870747679999999 ] # c points: - symbol: Sm # 1 coordinates: [ 0.644425150000000, 0.871322670000000, 0.128314890000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 2 coordinates: [ 0.644425150000000, 0.871322670000000, 0.628314890000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 3 coordinates: [ 0.226897520000000, 0.355574850000000, 0.128314890000000 ] mass: 150.360000 reduced_to: 3 - symbol: Sm # 4 coordinates: [ 0.226897520000000, 0.355574850000000, 0.628314890000000 ] mass: 150.360000 reduced_to: 3 - symbol: Sm # 5 coordinates: [ 0.355574850000000, 0.128677330000000, 0.378314890000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 6 coordinates: [ 0.355574850000000, 0.128677330000000, 0.878314890000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 7 coordinates: [ 0.871322670000000, 0.226897520000000, 0.378314890000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 8 coordinates: [ 0.871322670000000, 0.226897520000000, 0.878314890000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 9 coordinates: [ 0.128677330000000, 0.773102480000000, 0.128314890000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 10 coordinates: [ 0.128677330000000, 0.773102480000000, 0.628314890000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 11 coordinates: [ 0.773102480000000, 0.644425150000000, 0.378314890000000 ] mass: 150.360000 reduced_to: 11 - symbol: Sm # 12 coordinates: [ 0.773102480000000, 0.644425150000000, 0.878314890000000 ] mass: 150.360000 reduced_to: 11 - symbol: Si # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.085080695000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.585080695000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.335080695000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.835080695000000 ] mass: 28.085500 reduced_to: 15 - symbol: Cu # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.142176030000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.642176030000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.392176030000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.892176030000000 ] mass: 63.546000 reduced_to: 19 - symbol: Se # 21 coordinates: [ 0.898853710000000, 0.480063480000000, 0.008898470000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.898853710000000, 0.480063480000000, 0.508898470000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.274812590000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.774812590000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 25 coordinates: [ 0.906185420000000, 0.164817540000000, 0.136198615000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.906185420000000, 0.164817540000000, 0.636198615000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.835182460000000, 0.741367900000000, 0.136198615000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.835182460000000, 0.741367900000000, 0.636198615000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.024812590000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.524812590000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.258632100000000, 0.093814580000000, 0.136198615000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.258632100000000, 0.093814580000000, 0.636198615000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 33 coordinates: [ 0.418790230000000, 0.898853710000000, 0.258898470000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.418790230000000, 0.898853710000000, 0.758898470000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.741367900000000, 0.906185420000000, 0.386198615000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 36 coordinates: [ 0.741367900000000, 0.906185420000000, 0.886198615000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 37 coordinates: [ 0.093814580000000, 0.835182460000000, 0.386198615000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.093814580000000, 0.835182460000000, 0.886198615000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.480063480000000, 0.581209770000000, 0.258898470000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 40 coordinates: [ 0.480063480000000, 0.581209770000000, 0.758898470000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 41 coordinates: [ 0.581209770000000, 0.101146290000000, 0.008898470000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.581209770000000, 0.101146290000000, 0.508898470000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.164817540000000, 0.258632100000000, 0.386198615000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.164817540000000, 0.258632100000000, 0.886198615000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 45 coordinates: [ 0.519936520000000, 0.418790230000000, 0.008898470000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.519936520000000, 0.418790230000000, 0.508898470000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.101146290000000, 0.519936520000000, 0.258898470000000 ] mass: 78.960000 reduced_to: 47 - symbol: Se # 48 coordinates: [ 0.101146290000000, 0.519936520000000, 0.758898470000000 ] mass: 78.960000 reduced_to: 47born_effective_charge:- # 1 (Sm) - [ 4.706947880000000, 0.675787070000000, -0.300336530000000 ] - [ 0.534990950000000, 3.725667950000001, -0.599685330000000 ] - [ 0.031607370000000, -0.227070970000000, 3.733365030000000 ]- # 2 (Sm) - [ 3.446705670816782, 0.192610226765896, -0.369174465254821 ] - [ 0.051814110537864, 4.985910159183220, 0.559941730651003 ] - [ -0.212452913617362, 0.086162699317005, 3.733365030000000 ]- # 3 (Sm) - [ 4.706947880000000, 0.675787070000000, 0.300336530000000 ] - [ 0.534990950000000, 3.725667950000001, 0.599685330000000 ] - [ -0.031607370000000, 0.227070970000000, 3.733365030000000 ]- # 4 (Sm) - [ 4.495270194536186, -0.657203118494300, -0.669510995254821 ] - [ -0.797999239002000, 3.937345635463814, -0.039743599348997 ] - [ -0.180845543617362, -0.140908270682995, 3.733365030000000 ]- # 5 (Sm) - [ 4.495270194536186, -0.657203118494300, 0.669510995254821 ] - [ -0.797999239002000, 3.937345635463814, 0.039743599348997 ] - [ 0.180845543617362, 0.140908270682995, 3.733365030000000 ]- # 6 (Sm) - [ 3.446705670816782, 0.192610226765896, 0.369174465254821 ] - [ 0.051814110537864, 4.985910159183220, -0.559941730651003 ] - [ 0.212452913617362, -0.086162699317005, 3.733365030000000 ]- # 7 (Si) - [ 2.483390900000000, -0.235676470000000, 0.000000000000000 ] - [ 0.235676470000000, 2.483390900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.088361910000000 ]- # 8 (Si) - [ 2.483390899316136, -0.235676470179969, 0.000000000000000 ] - [ 0.235676469820031, 2.483390900683863, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.088361910000000 ]- # 9 (Cu) - [ 0.237891770000000, 0.031933270000000, 0.000000000000000 ] - [ -0.031933270000000, 0.237891770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.290399750000000 ]- # 10 (Cu) - [ 0.237891770092661, 0.031933270024385, 0.000000000000000 ] - [ -0.031933269975615, 0.237891769907339, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.290399750000000 ]- # 11 (Se) - [ -2.028888070000000, -0.050718930000000, 0.048787820000000 ] - [ -0.127845250000000, -2.567723440000000, -0.238513680000000 ] - [ -0.041606920000000, -0.281625400000000, -1.521810780000000 ]- # 12 (Se) - [ -1.847339290000000, 0.102375820000000, 0.000000000000000 ] - [ -0.102375820000000, -1.847339290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.271219800000000 ]- # 13 (Se) - [ -2.063138330000000, -0.780093480000000, 0.064526070000000 ] - [ -0.629749280000000, -2.355494910000000, -0.089302770000000 ] - [ 0.190855890000000, -0.005477960000000, -2.580734870000000 ]- # 14 (Se) - [ -2.892885587968911, 0.150694475509791, 0.045075432319671 ] - [ 0.301038679131865, -1.525747652031089, 0.100532600722590 ] - [ -0.090683892200681, 0.168025029134474, -2.580734870000000 ]- # 15 (Se) - [ -1.847339289702936, 0.102375820078177, 0.000000000000000 ] - [ -0.102375819921823, -1.847339290297065, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.271219800000000 ]- # 16 (Se) - [ -1.671925942407993, 0.403882702896102, -0.109601502319671 ] - [ 0.554226902667839, -2.746707297592008, -0.011229830722590 ] - [ -0.100171997799319, -0.162547069134474, -2.580734870000000 ]- # 17 (Se) - [ -2.355694039375579, 0.316526763643018, 0.230952815865341 ] - [ 0.239400445070202, -2.240917470624420, -0.077005348810698 ] - [ 0.223091290801909, -0.176845349269182, -1.521810780000000 ]- # 18 (Se) - [ -1.671925942407993, 0.403882702896102, 0.109601502319671 ] - [ 0.554226902667839, -2.746707297592008, 0.011229830722590 ] - [ 0.100171997799319, 0.162547069134474, -2.580734870000000 ]- # 19 (Se) - [ -2.063138330000000, -0.780093480000000, -0.064526070000000 ] - [ -0.629749280000000, -2.355494910000000, 0.089302770000000 ] - [ -0.190855890000000, 0.005477960000000, -2.580734870000000 ]- # 20 (Se) - [ -2.510335155431070, -0.150118355168675, -0.182164995865341 ] - [ -0.227244673650017, -2.086276354568930, -0.161508331189302 ] - [ -0.264698210801909, -0.104780050730818, -1.521810780000000 ]- # 21 (Se) - [ -2.355694039375579, 0.316526763643018, -0.230952815865341 ] - [ 0.239400445070202, -2.240917470624420, 0.077005348810698 ] - [ -0.223091290801909, 0.176845349269182, -1.521810780000000 ]- # 22 (Se) - [ -2.892885587968911, 0.150694475509791, -0.045075432319671 ] - [ 0.301038679131865, -1.525747652031089, -0.100532600722590 ] - [ 0.090683892200681, -0.168025029134474, -2.580734870000000 ]- # 23 (Se) - [ -2.510335155431070, -0.150118355168675, 0.182164995865341 ] - [ -0.227244673650017, -2.086276354568930, 0.161508331189302 ] - [ 0.264698210801909, 0.104780050730818, -1.521810780000000 ]- # 24 (Se) - [ -2.028888070000000, -0.050718930000000, -0.048787820000000 ] - [ -0.127845250000000, -2.567723440000000, 0.238513680000000 ] - [ 0.041606920000000, 0.281625400000000, -1.521810780000000 ]dielectric_constant: - [ 9.910713350000000, -0.000012620000000, 0.000000000000000 ] - [ 0.000012610000000, 9.910713339999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.375480440000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0749304700000000, -0.0014125900000000, 0.0088239200000000 ] - [ 0.0020950700000000, 0.0005327000000000, 0.0014116500000000 ] - [ 0.0015402300000000, 0.0023573600000000, 0.0012389300000000 ] - [ -0.0005662100000000, -0.0021852000000000, 0.0023175200000000 ] - [ -0.0004890100000000, -0.0030306300000000, 0.0019734900000000 ] - [ -0.0004777800000000, -0.0008802400000000, 0.0026413500000000 ] - [ 0.0017424800000000, -0.0007433400000000, 0.0035646500000000 ] - [ 0.0004294800000000, -0.0003290900000000, 0.0009109700000000 ] - [ 0.0078434400000000, 0.0012745000000000, 0.0025572600000000 ] - [ -0.0019672700000000, 0.0013702300000000, 0.0021354600000000 ] - [ -0.0006321100000000, 0.0009192800000000, 0.0068914200000000 ] - [ 0.0010551100000000, 0.0011296000000000, -0.0020668200000000 ] - [ 0.0002213300000000, -0.0052627600000000, -0.0059707700000000 ] - 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