# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/97dc6409-5a78-4567-81a9-c9174ecd86f7/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 Sm3SiAgS7 / P6_3 (173) / materials id 867929](https://mdr.nims.go.jp/datasets/93f2d74e-4c9a-4a27-a87a-6917bafc7c7b) ## 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: - [ 10.050729700000000, -0.000000010000000, 0.000000000000000 ] # a - [ -5.025364840000000, 8.704187259999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.652637880000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.125005600000000, 0.359620440000000, 0.249346630000000 ] mass: 150.360000 - symbol: Sm # 2 coordinates: [ 0.874994400000000, 0.640379560000000, 0.749346630000000 ] mass: 150.360000 - symbol: Sm # 3 coordinates: [ 0.640379560000000, 0.765385160000000, 0.249346630000000 ] mass: 150.360000 - symbol: Sm # 4 coordinates: [ 0.234614840000000, 0.874994400000000, 0.249346630000000 ] mass: 150.360000 - symbol: Sm # 5 coordinates: [ 0.765385160000000, 0.125005600000000, 0.749346630000000 ] mass: 150.360000 - symbol: Sm # 6 coordinates: [ 0.359620440000000, 0.234614840000000, 0.749346630000000 ] mass: 150.360000 - symbol: Si # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.662592410000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.162592410000000 ] mass: 28.085500 - symbol: Ag # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.297979910000000 ] mass: 107.868200 - symbol: Ag # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.797979910000000 ] mass: 107.868200 - symbol: S # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.035196490000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.535196490000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.412112850000000, 0.522295190000000, 0.513385150000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.587887150000000, 0.477704810000000, 0.013385150000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.477704810000000, 0.889817680000000, 0.513385150000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.110182320000000, 0.587887150000000, 0.513385150000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.889817680000000, 0.412112850000000, 0.013385150000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.522295190000000, 0.110182320000000, 0.013385150000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.094198850000000, 0.271572940000000, 0.764038260000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.905801150000000, 0.728427060000000, 0.264038260000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.728427060000000, 0.822625900000000, 0.764038260000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.177374100000000, 0.905801150000000, 0.764038260000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.822625900000000, 0.094198850000000, 0.264038260000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.271572940000000, 0.177374100000000, 0.264038260000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.099495263570210, 0.057443617003739, 0.000000000000000 ] # a* - [ 0.000000000114307, 0.114887234236093, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.176908555125771 ] # c*unit_cell: lattice: - [ 10.050729700000000, -0.000000010000000, 0.000000000000000 ] # a - [ -5.025364840000000, 8.704187259999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.652637880000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.125005600000000, 0.359620440000000, 0.249346630000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 2 coordinates: [ 0.874994400000000, 0.640379560000000, 0.749346630000000 ] mass: 150.360000 reduced_to: 2 - symbol: Sm # 3 coordinates: [ 0.640379560000000, 0.765385160000000, 0.249346630000000 ] mass: 150.360000 reduced_to: 3 - symbol: Sm # 4 coordinates: [ 0.234614840000000, 0.874994400000000, 0.249346630000000 ] mass: 150.360000 reduced_to: 4 - symbol: Sm # 5 coordinates: [ 0.765385160000000, 0.125005600000000, 0.749346630000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 6 coordinates: [ 0.359620440000000, 0.234614840000000, 0.749346630000000 ] mass: 150.360000 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.662592410000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.162592410000000 ] mass: 28.085500 reduced_to: 8 - symbol: Ag # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.297979910000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.797979910000000 ] mass: 107.868200 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.035196490000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.535196490000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.412112850000000, 0.522295190000000, 0.513385150000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.587887150000000, 0.477704810000000, 0.013385150000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.477704810000000, 0.889817680000000, 0.513385150000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.110182320000000, 0.587887150000000, 0.513385150000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.889817680000000, 0.412112850000000, 0.013385150000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.522295190000000, 0.110182320000000, 0.013385150000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.094198850000000, 0.271572940000000, 0.764038260000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.905801150000000, 0.728427060000000, 0.264038260000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.728427060000000, 0.822625900000000, 0.764038260000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.177374100000000, 0.905801150000000, 0.764038260000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.822625900000000, 0.094198850000000, 0.264038260000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.271572940000000, 0.177374100000000, 0.264038260000000 ] mass: 32.065000 reduced_to: 24supercell: lattice: - [ 10.050729700000000, -0.000000010000000, 0.000000000000000 ] # a - [ -5.025364840000000, 8.704187259999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.305275760000001 ] # c points: - symbol: Sm # 1 coordinates: [ 0.125005600000000, 0.359620440000000, 0.124673315000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 2 coordinates: [ 0.125005600000000, 0.359620440000000, 0.624673315000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 3 coordinates: [ 0.874994400000000, 0.640379560000000, 0.374673315000000 ] mass: 150.360000 reduced_to: 3 - symbol: Sm # 4 coordinates: [ 0.874994400000000, 0.640379560000000, 0.874673315000000 ] mass: 150.360000 reduced_to: 3 - symbol: Sm # 5 coordinates: [ 0.640379560000000, 0.765385160000000, 0.124673315000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 6 coordinates: [ 0.640379560000000, 0.765385160000000, 0.624673315000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 7 coordinates: [ 0.234614840000000, 0.874994400000000, 0.124673315000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 8 coordinates: [ 0.234614840000000, 0.874994400000000, 0.624673315000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 9 coordinates: [ 0.765385160000000, 0.125005600000000, 0.374673315000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 10 coordinates: [ 0.765385160000000, 0.125005600000000, 0.874673315000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 11 coordinates: [ 0.359620440000000, 0.234614840000000, 0.374673315000000 ] mass: 150.360000 reduced_to: 11 - symbol: Sm # 12 coordinates: [ 0.359620440000000, 0.234614840000000, 0.874673315000000 ] mass: 150.360000 reduced_to: 11 - symbol: Si # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.331296205000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.831296205000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.081296205000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.581296205000000 ] mass: 28.085500 reduced_to: 15 - symbol: Ag # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.148989955000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.648989955000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.398989955000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.898989955000000 ] mass: 107.868200 reduced_to: 19 - symbol: S # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.017598245000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.517598245000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.267598245000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.767598245000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 25 coordinates: [ 0.412112850000000, 0.522295190000000, 0.256692575000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.412112850000000, 0.522295190000000, 0.756692575000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.587887150000000, 0.477704810000000, 0.006692575000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.587887150000000, 0.477704810000000, 0.506692575000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 29 coordinates: [ 0.477704810000000, 0.889817680000000, 0.256692575000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.477704810000000, 0.889817680000000, 0.756692575000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.110182320000000, 0.587887150000000, 0.256692575000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.110182320000000, 0.587887150000000, 0.756692575000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 33 coordinates: [ 0.889817680000000, 0.412112850000000, 0.006692575000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.889817680000000, 0.412112850000000, 0.506692575000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.522295190000000, 0.110182320000000, 0.006692575000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.522295190000000, 0.110182320000000, 0.506692575000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 37 coordinates: [ 0.094198850000000, 0.271572940000000, 0.382019130000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.094198850000000, 0.271572940000000, 0.882019130000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.905801150000000, 0.728427060000000, 0.132019130000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.905801150000000, 0.728427060000000, 0.632019130000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 41 coordinates: [ 0.728427060000000, 0.822625900000000, 0.382019130000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.728427060000000, 0.822625900000000, 0.882019130000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.177374100000000, 0.905801150000000, 0.382019130000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.177374100000000, 0.905801150000000, 0.882019130000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 45 coordinates: [ 0.822625900000000, 0.094198850000000, 0.132019130000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.822625900000000, 0.094198850000000, 0.632019130000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.271572940000000, 0.177374100000000, 0.132019130000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.271572940000000, 0.177374100000000, 0.632019130000000 ] mass: 32.065000 reduced_to: 47born_effective_charge:- # 1 (Sm) - [ 3.453405920000000, -0.113532870000000, 0.336473110000000 ] - [ -0.017605310000000, 4.653037190000000, 0.551316720000000 ] - [ 0.230372210000000, 0.142647270000000, 3.923198780000000 ]- # 2 (Sm) - [ 3.453405920000000, -0.113532870000000, -0.336473110000000 ] - [ -0.017605310000000, 4.653037190000000, -0.551316720000000 ] - [ -0.230372210000000, -0.142647270000000, 3.923198780000000 ]- # 3 (Sm) - [ 4.296344874885170, 0.504276343136525, -0.645690840547366 ] - [ 0.600203901708837, 3.810098235114831, 0.015735900748351 ] - [ -0.238722264452994, 0.128184551355571, 3.923198780000000 ]- # 4 (Sm) - [ 4.409913870092683, -0.534634812809620, 0.309217730547366 ] - [ -0.438707252307822, 3.696529239907317, -0.567052620748351 ] - [ 0.008350054452994, -0.270831821355571, 3.923198780000000 ]- # 5 (Sm) - [ 4.409913870092683, -0.534634812809620, -0.309217730547366 ] - [ -0.438707252307822, 3.696529239907317, 0.567052620748351 ] - [ -0.008350054452994, 0.270831821355571, 3.923198780000000 ]- # 6 (Sm) - [ 4.296344874885170, 0.504276343136525, 0.645690840547366 ] - [ 0.600203901708837, 3.810098235114831, -0.015735900748351 ] - [ 0.238722264452994, -0.128184551355571, 3.923198780000000 ]- # 7 (Si) - [ 2.791072670000000, 0.196708320000000, 0.000000000000000 ] - [ -0.196708320000000, 2.791072670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.365778930000000 ]- # 8 (Si) - [ 2.791072669884357, 0.196708320305184, 0.000000000000000 ] - [ -0.196708319694817, 2.791072670115643, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.365778930000000 ]- # 9 (Ag) - [ 0.340676420000000, -0.024309060000000, 0.000000000000000 ] - [ 0.024309060000000, 0.340676420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.655165030000000 ]- # 10 (Ag) - [ 0.340676420014291, -0.024309060037714, 0.000000000000000 ] - [ 0.024309059962286, 0.340676419985709, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.655165030000000 ]- # 11 (S) - [ -1.844177000000000, -0.072714160000000, 0.000000000000000 ] - [ 0.072714160000000, -1.844177000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.523159950000000 ]- # 12 (S) - [ -1.844176999957252, -0.072714160112813, 0.000000000000000 ] - [ 0.072714159887187, -1.844177000042748, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.523159950000000 ]- # 13 (S) - [ -2.118686230000000, 0.030927070000000, 0.166164160000000 ] - [ 0.124839310000000, -2.571429370000000, 0.170080420000000 ] - [ 0.065672120000000, 0.232724930000000, -1.639176430000000 ]- # 14 (S) - [ -2.118686230000000, 0.030927070000000, -0.166164160000000 ] - [ 0.124839310000000, -2.571429370000000, -0.170080420000000 ] - [ -0.065672120000000, -0.232724930000000, -1.639176430000000 ]- # 15 (S) - [ -2.390794763904625, -0.281941245725098, -0.230376044567733 ] - [ -0.188029005049738, -2.299320836095375, 0.058862173645123 ] - [ -0.234381761274653, -0.059488740736871, -1.639176430000000 ]- # 16 (S) - [ -2.525692406117058, 0.110145815266485, 0.064211884567733 ] - [ 0.204058055241986, -2.164423193882942, -0.228942593645123 ] - [ 0.168709641274653, -0.173236189263129, -1.639176430000000 ]- # 17 (S) - [ -2.525692406117058, 0.110145815266485, -0.064211884567733 ] - [ 0.204058055241986, -2.164423193882942, 0.228942593645123 ] - [ -0.168709641274653, 0.173236189263129, -1.639176430000000 ]- # 18 (S) - [ -2.390794763904625, -0.281941245725098, 0.230376044567733 ] - [ -0.188029005049738, -2.299320836095375, -0.058862173645123 ] - [ 0.234381761274653, 0.059488740736871, -1.639176430000000 ]- # 19 (S) - [ -2.707627140000000, -0.168928620000000, 0.065076740000000 ] - [ -0.292311680000000, -1.567081750000000, -0.134583220000000 ] - [ -0.072279410000000, -0.154171970000000, -2.783283680000000 ]- # 20 (S) - [ -2.707627140000000, -0.168928620000000, -0.065076740000000 ] - [ -0.292311680000000, -1.567081750000000, 0.134583220000000 ] - [ 0.072279410000000, 0.154171970000000, -2.783283680000000 ]- # 21 (S) - [ -2.051941006060846, 0.670872246945227, 0.084014117544628 ] - [ 0.547489185155426, -2.222767883939154, 0.123649719964252 ] - [ 0.169656547435626, 0.014490179730820, -2.783283680000000 ]- # 22 (S) - [ -1.652495188910668, -0.316869035852813, -0.149090857544628 ] - [ -0.440252095897888, -2.622213701089333, 0.010933500035748 ] - [ -0.097377137435626, 0.139681790269180, -2.783283680000000 ]- # 23 (S) - [ -1.652495188910668, -0.316869035852813, 0.149090857544628 ] - [ -0.440252095897888, -2.622213701089333, -0.010933500035748 ] - [ 0.097377137435626, -0.139681790269180, -2.783283680000000 ]- # 24 (S) - [ -2.051941006060846, 0.670872246945227, -0.084014117544628 ] - [ 0.547489185155426, -2.222767883939154, -0.123649719964252 ] - [ -0.169656547435626, -0.014490179730820, -2.783283680000000 ]dielectric_constant: - [ 8.119844120000000, 0.000020350000000, 0.000000000000000 ] - [ -0.000020350000000, 8.119844120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.850681640000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000099495, 0.0000000000000000 ] forces: - [ -0.0618794100000000, 0.0080905200000000, -0.0018615600000000 ] - [ 0.0005928900000000, 0.0001054600000000, -0.0002828700000000 ] - [ 0.0012849100000000, -0.0009035400000000, -0.0005446300000000 ] - [ 0.0012687100000000, -0.0035529600000000, 0.0018671800000000 ] - [ 0.0022869500000000, 0.0057198100000000, -0.0016478100000000 ] - [ 0.0002360600000000, -0.0001229000000000, 0.0002594600000000 ] - [ 0.0021304200000000, -0.0056247800000000, 0.0013292900000000 ] - [ -0.0001992100000000, 0.0003789000000000, -0.0001725900000000 ] - [ 0.0011491400000000, 0.0017097600000000, -0.0054402500000000 ] - [ -0.0008622700000000, 0.0024417300000000, 0.0044607700000000 ] - [ 0.0022408000000000, -0.0006629600000000, 0.0058078300000000 ] - [ 0.0028094300000000, -0.0007736500000000, -0.0059376600000000 ] - [ -0.0124792000000000, 0.0041937500000000, 0.0005905000000000 ] - 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