# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/98768856-6f26-435e-8763-455b98ec83aa/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 Sm3CuSnSe7 / P6_3 (173) / materials id 570594](https://mdr.nims.go.jp/datasets/7297528f-9509-42ae-b20d-8d417bc8a8cb) ## 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: - [ 10.375243520000000, -0.000000210000000, 0.000000000000000 ] # a - [ -5.187621580000000, 8.985224540000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.153859500000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.218203640000000, 0.862982510000000, 0.052194250000000 ] mass: 150.360000 - symbol: Sm # 2 coordinates: [ 0.137017490000000, 0.355221110000000, 0.052194250000000 ] mass: 150.360000 - symbol: Sm # 3 coordinates: [ 0.644778890000000, 0.781796360000000, 0.052194250000000 ] mass: 150.360000 - symbol: Sm # 4 coordinates: [ 0.781796360000000, 0.137017490000000, 0.552194250000000 ] mass: 150.360000 - symbol: Sm # 5 coordinates: [ 0.355221110000000, 0.218203640000000, 0.552194250000000 ] mass: 150.360000 - symbol: Sm # 6 coordinates: [ 0.862982510000000, 0.644778890000000, 0.552194250000000 ] mass: 150.360000 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.009967680000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.509967680000000 ] mass: 63.546000 - symbol: Sn # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.629086920000000 ] mass: 118.710000 - symbol: Sn # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.129086920000000 ] mass: 118.710000 - symbol: Se # 11 coordinates: [ 0.739882570000000, 0.842651840000000, 0.523596180000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.431178120000000, 0.510829240000000, 0.807328990000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.920348870000000, 0.431178120000000, 0.307328990000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.510829240000000, 0.079651130000000, 0.307328990000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.897230740000000, 0.739882570000000, 0.023596180000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.568821880000000, 0.489170760000000, 0.307328990000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.102769260000000, 0.260117430000000, 0.523596180000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.224287190000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.260117430000000, 0.157348160000000, 0.023596180000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.489170760000000, 0.920348870000000, 0.807328990000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.079651130000000, 0.568821880000000, 0.807328990000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.724287190000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.157348160000000, 0.897230740000000, 0.523596180000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.842651840000000, 0.102769260000000, 0.023596180000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.096383281005230, 0.055646910799842, 0.000000000000000 ] # a* - [ 0.000000002252641, 0.111293825461356, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.162499647578889 ] # c*unit_cell: lattice: - [ 10.375243520000000, -0.000000210000000, 0.000000000000000 ] # a - [ -5.187621580000000, 8.985224540000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.153859500000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.218203640000000, 0.862982510000000, 0.052194250000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 2 coordinates: [ 0.137017490000000, 0.355221110000000, 0.052194250000000 ] mass: 150.360000 reduced_to: 2 - symbol: Sm # 3 coordinates: [ 0.644778890000000, 0.781796360000000, 0.052194250000000 ] mass: 150.360000 reduced_to: 3 - symbol: Sm # 4 coordinates: [ 0.781796360000000, 0.137017490000000, 0.552194250000000 ] mass: 150.360000 reduced_to: 4 - symbol: Sm # 5 coordinates: [ 0.355221110000000, 0.218203640000000, 0.552194250000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 6 coordinates: [ 0.862982510000000, 0.644778890000000, 0.552194250000000 ] mass: 150.360000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.009967680000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.509967680000000 ] mass: 63.546000 reduced_to: 8 - symbol: Sn # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.629086920000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.129086920000000 ] mass: 118.710000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.739882570000000, 0.842651840000000, 0.523596180000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.431178120000000, 0.510829240000000, 0.807328990000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.920348870000000, 0.431178120000000, 0.307328990000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.510829240000000, 0.079651130000000, 0.307328990000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.897230740000000, 0.739882570000000, 0.023596180000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.568821880000000, 0.489170760000000, 0.307328990000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.102769260000000, 0.260117430000000, 0.523596180000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.224287190000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.260117430000000, 0.157348160000000, 0.023596180000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.489170760000000, 0.920348870000000, 0.807328990000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.079651130000000, 0.568821880000000, 0.807328990000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.724287190000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.157348160000000, 0.897230740000000, 0.523596180000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.842651840000000, 0.102769260000000, 0.023596180000000 ] mass: 78.960000 reduced_to: 24supercell: lattice: - [ 10.375243520000000, -0.000000210000000, 0.000000000000000 ] # a - [ -5.187621580000000, 8.985224540000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.307719000000001 ] # c points: - symbol: Sm # 1 coordinates: [ 0.218203640000000, 0.862982510000000, 0.026097125000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 2 coordinates: [ 0.218203640000000, 0.862982510000000, 0.526097125000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 3 coordinates: [ 0.137017490000000, 0.355221110000000, 0.026097125000000 ] mass: 150.360000 reduced_to: 3 - symbol: Sm # 4 coordinates: [ 0.137017490000000, 0.355221110000000, 0.526097125000000 ] mass: 150.360000 reduced_to: 3 - symbol: Sm # 5 coordinates: [ 0.644778890000000, 0.781796360000000, 0.026097125000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 6 coordinates: [ 0.644778890000000, 0.781796360000000, 0.526097125000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 7 coordinates: [ 0.781796360000000, 0.137017490000000, 0.276097125000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 8 coordinates: [ 0.781796360000000, 0.137017490000000, 0.776097125000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 9 coordinates: [ 0.355221110000000, 0.218203640000000, 0.276097125000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 10 coordinates: [ 0.355221110000000, 0.218203640000000, 0.776097125000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 11 coordinates: [ 0.862982510000000, 0.644778890000000, 0.276097125000000 ] mass: 150.360000 reduced_to: 11 - symbol: Sm # 12 coordinates: [ 0.862982510000000, 0.644778890000000, 0.776097125000000 ] mass: 150.360000 reduced_to: 11 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.004983840000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.504983840000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.254983840000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.754983840000000 ] mass: 63.546000 reduced_to: 15 - symbol: Sn # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.314543460000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.814543460000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.064543460000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.564543460000000 ] mass: 118.710000 reduced_to: 19 - symbol: Se # 21 coordinates: [ 0.739882570000000, 0.842651840000000, 0.261798090000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.739882570000000, 0.842651840000000, 0.761798090000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.431178120000000, 0.510829240000000, 0.403664495000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.431178120000000, 0.510829240000000, 0.903664495000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 25 coordinates: [ 0.920348870000000, 0.431178120000000, 0.153664495000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.920348870000000, 0.431178120000000, 0.653664495000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.510829240000000, 0.079651130000000, 0.153664495000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.510829240000000, 0.079651130000000, 0.653664495000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 29 coordinates: [ 0.897230740000000, 0.739882570000000, 0.011798090000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.897230740000000, 0.739882570000000, 0.511798090000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.568821880000000, 0.489170760000000, 0.153664495000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.568821880000000, 0.489170760000000, 0.653664495000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 33 coordinates: [ 0.102769260000000, 0.260117430000000, 0.261798090000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.102769260000000, 0.260117430000000, 0.761798090000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.112143595000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.612143595000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 37 coordinates: [ 0.260117430000000, 0.157348160000000, 0.011798090000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.260117430000000, 0.157348160000000, 0.511798090000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.489170760000000, 0.920348870000000, 0.403664495000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 40 coordinates: [ 0.489170760000000, 0.920348870000000, 0.903664495000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 41 coordinates: [ 0.079651130000000, 0.568821880000000, 0.403664495000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.079651130000000, 0.568821880000000, 0.903664495000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.666666670000000, 0.333333330000000, 0.362143595000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.666666670000000, 0.333333330000000, 0.862143595000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 45 coordinates: [ 0.157348160000000, 0.897230740000000, 0.261798090000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.157348160000000, 0.897230740000000, 0.761798090000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.842651840000000, 0.102769260000000, 0.011798090000000 ] mass: 78.960000 reduced_to: 47 - symbol: Se # 48 coordinates: [ 0.842651840000000, 0.102769260000000, 0.511798090000000 ] mass: 78.960000 reduced_to: 47born_effective_charge:- # 1 (Sm) - [ 4.794792560000000, -0.702761290000000, -0.330099680000000 ] - [ -0.530855100000000, 3.972985790000000, 0.606361150000000 ] - [ 0.210525080000000, 0.095836870000000, 3.719807680000001 ]- # 2 (Sm) - [ 3.644265916197420, -0.133401768321846, -0.360074318438110 ] - [ 0.038504424212868, 5.123512433802580, -0.589055284526395 ] - [ -0.188259704296601, 0.134401631948665, 3.719807680000001 ]- # 3 (Sm) - [ 4.712609048856111, 0.578303769364720, 0.690173998438110 ] - [ 0.750209966108561, 4.055169301143889, -0.017305865473605 ] - [ -0.022265375703399, -0.230238501948665, 3.719807680000001 ]- # 4 (Sm) - [ 4.794792560000000, -0.702761290000000, 0.330099680000000 ] - [ -0.530855100000000, 3.972985790000000, -0.606361150000000 ] - [ -0.210525080000000, -0.095836870000000, 3.719807680000001 ]- # 5 (Sm) - [ 4.712609048856111, 0.578303769364720, -0.690173998438110 ] - [ 0.750209966108561, 4.055169301143889, 0.017305865473605 ] - [ 0.022265375703399, 0.230238501948665, 3.719807680000001 ]- # 6 (Sm) - [ 3.644265916197420, -0.133401768321846, 0.360074318438110 ] - [ 0.038504424212868, 5.123512433802580, 0.589055284526395 ] - [ 0.188259704296601, -0.134401631948665, 3.719807680000001 ]- # 7 (Cu) - [ 0.316243620000000, -0.057442550000000, 0.000000000000000 ] - [ 0.057442550000000, 0.316243620000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.202795660000000 ]- # 8 (Cu) - [ 0.316243619886286, -0.057442549761731, 0.000000000000000 ] - [ 0.057442550238269, 0.316243620113714, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.202795660000000 ]- # 9 (Sn) - [ 2.973085600000000, 0.171202890000000, 0.000000000000000 ] - [ -0.171202890000000, 2.973085600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.370637620000001 ]- # 10 (Sn) - [ 2.973085600338916, 0.171202889289859, 0.000000000000000 ] - [ -0.171202890710141, 2.973085599661084, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.370637620000001 ]- # 11 (Se) - [ -2.190589720000000, 0.775495210000000, -0.157215140000000 ] - [ 0.560093000000000, -2.652023370000000, -0.163452680000000 ] - [ -0.168784960000000, -0.072880460000000, -2.459580000000000 ]- # 12 (Se) - [ -2.176467340000000, 0.025010930000000, 0.265375300000000 ] - [ 0.046904860000000, -2.573704060000000, -0.414286120000000 ] - [ 0.427635930000000, -0.557733940000000, -1.711199250000000 ]- # 13 (Se) - [ -2.505535330508124, 0.143082632715437, 0.491469953453862 ] - [ 0.164976563203511, -2.244636069491875, 0.022678692019380 ] - [ 0.696829726793681, 0.091476607870989, -1.711199250000000 ]- # 14 (Se) - [ -2.443254429485057, -0.200934457219485, -0.226094653453862 ] - [ -0.179040528525706, -2.306916970514942, -0.436964812019380 ] - [ -0.269193796793681, -0.649210547870988, -1.711199250000000 ]- # 15 (Se) - [ -3.114991617207776, -0.026389314064279, 0.062946602793910 ] - [ -0.241791528690768, -1.727621472792224, -0.217878645430323 ] - [ -0.021276150003189, -0.182612292763154, -2.459580000000000 ]- # 16 (Se) - [ -2.176467340000000, 0.025010930000000, -0.265375300000000 ] - [ 0.046904860000000, -2.573704060000000, 0.414286120000000 ] - [ -0.427635930000000, 0.557733940000000, -1.711199250000000 ]- # 17 (Se) - [ -3.114991617207776, -0.026389314064279, -0.062946602793910 ] - [ -0.241791528690768, -1.727621472792224, 0.217878645430323 ] - [ 0.021276150003189, 0.182612292763154, -2.459580000000000 ]- # 18 (Se) - [ -2.051820010000000, -0.146163470000000, 0.000000000000000 ] - [ 0.146163470000000, -2.051820010000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.220518550000000 ]- # 19 (Se) - [ -2.190589720000000, 0.775495210000000, 0.157215140000000 ] - [ 0.560093000000000, -2.652023370000000, 0.163452680000000 ] - [ 0.168784960000000, 0.072880460000000, -2.459580000000000 ]- # 20 (Se) - [ -2.443254429485057, -0.200934457219485, 0.226094653453862 ] - [ -0.179040528525706, -2.306916970514942, 0.436964812019380 ] - [ 0.269193796793681, 0.649210547870988, -1.711199250000000 ]- # 21 (Se) - [ -2.505535330508124, 0.143082632715437, -0.491469953453862 ] - [ 0.164976563203511, -2.244636069491875, -0.022678692019380 ] - [ -0.696829726793681, -0.091476607870989, -1.711199250000000 ]- # 22 (Se) - [ -2.051820010289348, -0.146163469393721, 0.000000000000000 ] - [ 0.146163470606279, -2.051820009710652, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.220518550000000 ]- # 23 (Se) - [ -1.958338297859300, -0.426002576346952, 0.220161742793910 ] - [ -0.641404792607503, -2.884274792140700, -0.054425965430323 ] - [ 0.147508809996811, -0.109731832763154, -2.459580000000000 ]- # 24 (Se) - [ -1.958338297859300, -0.426002576346952, -0.220161742793910 ] - [ -0.641404792607503, -2.884274792140700, 0.054425965430323 ] - [ -0.147508809996811, 0.109731832763154, -2.459580000000000 ]dielectric_constant: - [ 10.906690360000001, -0.000192710000000, 0.000000000000000 ] - [ 0.000192700000000, 10.906690360000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 11.156111370000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000002024049, 0.0000000000000000 ] forces: - [ -0.0737011100000000, 0.0059602800000000, -0.0014189000000000 ] - [ -0.0022228500000000, -0.0012640500000000, -0.0040872700000000 ] - [ 0.0039208800000000, -0.0056846000000000, -0.0043219900000000 ] - [ 0.0022444000000000, -0.0010964300000000, -0.0029464100000000 ] - [ 0.0095436700000000, 0.0024235700000000, -0.0032900600000000 ] - [ -0.0004762600000000, 0.0026632400000000, -0.0032534900000000 ] - [ 0.0036499800000000, 0.0015623100000000, -0.0029827100000000 ] - [ 0.0036703900000000, 0.0034340200000000, -0.0034960300000000 ] - [ -0.0010792300000000, -0.0037169500000000, -0.0043607700000000 ] - [ -0.0000767200000000, -0.0031963300000000, -0.0017699700000000 ] - [ -0.0015885800000000, 0.0023040300000000, -0.0069746800000000 ] - [ -0.0031861900000000, 0.0024866000000000, 0.0014359200000000 ] - [ 0.0053900000000000, -0.0033709200000000, 0.0019143200000000 ] - 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