# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6feb6a91-32ce-462e-97d9-e87086018050/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 Tb3SiCuS7 / P6_3 (173) / materials id 560501](https://mdr.nims.go.jp/datasets/4d3066e8-dc5e-4fb6-b8b0-a17938d83745) ## 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: - [ 9.791308839999999, -0.000000040000000, 0.000000000000000 ] # a - [ -4.895654380000000, 8.479522210000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.600040930000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.872566940000000, 0.229580950000000, 0.753801350000000 ] mass: 158.925350 - symbol: Tb # 2 coordinates: [ 0.357014000000000, 0.127433060000000, 0.753801350000000 ] mass: 158.925350 - symbol: Tb # 3 coordinates: [ 0.229580950000000, 0.357014000000000, 0.253801350000000 ] mass: 158.925350 - symbol: Tb # 4 coordinates: [ 0.127433060000000, 0.770419050000000, 0.253801350000000 ] mass: 158.925350 - symbol: Tb # 5 coordinates: [ 0.642986000000000, 0.872566940000000, 0.253801350000000 ] mass: 158.925350 - symbol: Tb # 6 coordinates: [ 0.770419050000000, 0.642986000000000, 0.753801350000000 ] mass: 158.925350 - symbol: Si # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.667227050000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.167227050000000 ] mass: 28.085500 - symbol: Cu # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.785233140000000 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.285233140000000 ] mass: 63.546000 - symbol: S # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.542261560000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.895542740000000, 0.478929350000000, 0.017085480000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.907394210000000, 0.165267070000000, 0.271443640000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.521070650000000, 0.416613400000000, 0.017085480000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.478929350000000, 0.583386600000000, 0.517085480000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.742127140000000, 0.907394210000000, 0.771443640000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.104457260000000, 0.521070650000000, 0.517085480000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.583386600000000, 0.104457260000000, 0.017085480000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.165267070000000, 0.257872860000000, 0.771443640000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.834732930000000, 0.742127140000000, 0.271443640000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.092605790000000, 0.834732930000000, 0.771443640000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.042261560000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.416613400000000, 0.895542740000000, 0.517085480000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.257872860000000, 0.092605790000000, 0.271443640000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.102131392104942, 0.058965586115737, 0.000000000000000 ] # a* - [ 0.000000000481779, 0.117931173195031, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.178570123415152 ] # c*unit_cell: lattice: - [ 9.791308839999999, -0.000000040000000, 0.000000000000000 ] # a - [ -4.895654380000000, 8.479522210000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.600040930000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.872566940000000, 0.229580950000000, 0.753801350000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.357014000000000, 0.127433060000000, 0.753801350000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 3 coordinates: [ 0.229580950000000, 0.357014000000000, 0.253801350000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.127433060000000, 0.770419050000000, 0.253801350000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 5 coordinates: [ 0.642986000000000, 0.872566940000000, 0.253801350000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 6 coordinates: [ 0.770419050000000, 0.642986000000000, 0.753801350000000 ] mass: 158.925350 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.667227050000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.167227050000000 ] mass: 28.085500 reduced_to: 8 - symbol: Cu # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.785233140000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.285233140000000 ] mass: 63.546000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.542261560000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.895542740000000, 0.478929350000000, 0.017085480000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.907394210000000, 0.165267070000000, 0.271443640000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.521070650000000, 0.416613400000000, 0.017085480000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.478929350000000, 0.583386600000000, 0.517085480000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.742127140000000, 0.907394210000000, 0.771443640000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.104457260000000, 0.521070650000000, 0.517085480000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.583386600000000, 0.104457260000000, 0.017085480000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.165267070000000, 0.257872860000000, 0.771443640000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.834732930000000, 0.742127140000000, 0.271443640000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.092605790000000, 0.834732930000000, 0.771443640000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.042261560000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.416613400000000, 0.895542740000000, 0.517085480000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.257872860000000, 0.092605790000000, 0.271443640000000 ] mass: 32.065000 reduced_to: 24supercell: lattice: - [ 9.791308839999999, -0.000000040000000, 0.000000000000000 ] # a - [ -4.895654380000000, 8.479522210000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.200081859999999 ] # c points: - symbol: Tb # 1 coordinates: [ 0.872566940000000, 0.229580950000000, 0.376900675000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.872566940000000, 0.229580950000000, 0.876900675000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 3 coordinates: [ 0.357014000000000, 0.127433060000000, 0.376900675000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.357014000000000, 0.127433060000000, 0.876900675000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 5 coordinates: [ 0.229580950000000, 0.357014000000000, 0.126900675000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 6 coordinates: [ 0.229580950000000, 0.357014000000000, 0.626900675000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 7 coordinates: [ 0.127433060000000, 0.770419050000000, 0.126900675000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 8 coordinates: [ 0.127433060000000, 0.770419050000000, 0.626900675000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 9 coordinates: [ 0.642986000000000, 0.872566940000000, 0.126900675000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 10 coordinates: [ 0.642986000000000, 0.872566940000000, 0.626900675000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 11 coordinates: [ 0.770419050000000, 0.642986000000000, 0.376900675000000 ] mass: 158.925350 reduced_to: 11 - symbol: Tb # 12 coordinates: [ 0.770419050000000, 0.642986000000000, 0.876900675000000 ] mass: 158.925350 reduced_to: 11 - symbol: Si # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.333613525000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.833613525000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.083613525000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.583613525000000 ] mass: 28.085500 reduced_to: 15 - symbol: Cu # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.392616570000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.892616570000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.142616570000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.642616570000000 ] mass: 63.546000 reduced_to: 19 - symbol: S # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.271130780000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.771130780000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.895542740000000, 0.478929350000000, 0.008542740000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.895542740000000, 0.478929350000000, 0.508542740000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 25 coordinates: [ 0.907394210000000, 0.165267070000000, 0.135721820000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.907394210000000, 0.165267070000000, 0.635721820000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.521070650000000, 0.416613400000000, 0.008542740000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.521070650000000, 0.416613400000000, 0.508542740000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 29 coordinates: [ 0.478929350000000, 0.583386600000000, 0.258542740000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.478929350000000, 0.583386600000000, 0.758542740000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.742127140000000, 0.907394210000000, 0.385721820000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.742127140000000, 0.907394210000000, 0.885721820000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 33 coordinates: [ 0.104457260000000, 0.521070650000000, 0.258542740000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.104457260000000, 0.521070650000000, 0.758542740000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.583386600000000, 0.104457260000000, 0.008542740000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.583386600000000, 0.104457260000000, 0.508542740000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 37 coordinates: [ 0.165267070000000, 0.257872860000000, 0.385721820000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.165267070000000, 0.257872860000000, 0.885721820000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.834732930000000, 0.742127140000000, 0.135721820000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.834732930000000, 0.742127140000000, 0.635721820000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 41 coordinates: [ 0.092605790000000, 0.834732930000000, 0.385721820000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.092605790000000, 0.834732930000000, 0.885721820000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.333333330000000, 0.666666670000000, 0.021130780000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.333333330000000, 0.666666670000000, 0.521130780000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 45 coordinates: [ 0.416613400000000, 0.895542740000000, 0.258542740000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.416613400000000, 0.895542740000000, 0.758542740000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.257872860000000, 0.092605790000000, 0.135721820000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.257872860000000, 0.092605790000000, 0.635721820000000 ] mass: 32.065000 reduced_to: 47born_effective_charge:- # 1 (Tb) - [ 4.342436120000000, -0.646375040000000, -0.611769930000000 ] - [ -0.756336740000000, 3.839955430000000, -0.032418950000000 ] - [ -0.199692830000000, -0.130344240000000, 3.657991000000000 ]- # 2 (Tb) - [ 4.572967620376200, 0.623239316063857, 0.277809330406907 ] - [ 0.513277616293263, 3.609423929623801, 0.546017775777835 ] - [ -0.013035007990832, 0.238111183626798, 3.657991000000000 ]- # 3 (Tb) - [ 3.358183584728042, 0.188078272994426, -0.333960599593093 ] - [ 0.078116574580795, 4.824207965271958, 0.513598825777835 ] - [ -0.212727837990832, 0.107766943626798, 3.657991000000000 ]- # 4 (Tb) - [ 4.342436120000000, -0.646375040000000, 0.611769930000000 ] - [ -0.756336740000000, 3.839955430000000, 0.032418950000000 ] - [ 0.199692830000000, 0.130344240000000, 3.657991000000000 ]- # 5 (Tb) - [ 4.572967620376200, 0.623239316063857, -0.277809330406907 ] - [ 0.513277616293263, 3.609423929623801, -0.546017775777835 ] - [ 0.013035007990832, -0.238111183626798, 3.657991000000000 ]- # 6 (Tb) - [ 3.358183584728042, 0.188078272994426, 0.333960599593093 ] - [ 0.078116574580795, 4.824207965271958, -0.513598825777835 ] - [ 0.212727837990832, -0.107766943626798, 3.657991000000000 ]- # 7 (Si) - [ 2.772789780000000, -0.216042080000000, 0.000000000000000 ] - [ 0.216042080000000, 2.772789780000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.322570910000000 ]- # 8 (Si) - [ 2.772789779756821, -0.216042080051779, 0.000000000000000 ] - [ 0.216042079948221, 2.772789780243178, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.322570910000000 ]- # 9 (Cu) - [ 0.109272370000000, 0.025968150000000, 0.000000000000000 ] - [ -0.025968150000000, 0.109272370000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.530560940000000 ]- # 10 (Cu) - [ 0.109272370029230, 0.025968150006224, 0.000000000000000 ] - [ -0.025968149993776, 0.109272369970770, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.530560940000000 ]- # 11 (S) - [ -1.864544700000000, 0.075036130000000, 0.000000000000000 ] - [ -0.075036130000000, -1.864544700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.470925800000000 ]- # 12 (S) - [ -2.065740480000000, -0.045228880000000, 0.153977380000000 ] - [ -0.132073010000000, -2.608153660000000, -0.162708140000000 ] - [ 0.050083250000000, -0.219804580000000, -1.592039430000000 ]- # 13 (S) - [ -1.983672910000000, -0.705514600000000, 0.054557180000000 ] - [ -0.585400640000000, -2.203169460000000, -0.106468700000000 ] - [ 0.157602630000000, -0.015063500000000, -2.526686920000000 ]- # 14 (S) - [ -2.549324335390621, -0.147124259388066, 0.063920692529340 ] - [ -0.233968388818622, -2.124569804609379, 0.214702392626466 ] - [ 0.165314725214622, 0.153275656915495, -1.592039430000000 ]- # 15 (S) - [ -2.549324335390621, -0.147124259388066, -0.063920692529340 ] - [ -0.233968388818622, -2.124569804609379, -0.214702392626466 ] - [ -0.165314725214622, -0.153275656915495, -1.592039430000000 ]- # 16 (S) - [ -1.589312626560023, 0.357716624254032, 0.119483188859133 ] - [ 0.477830584191703, -2.597529743439976, -0.005986446209742 ] - [ 0.091846688758842, 0.128956131263491, -2.526686920000000 ]- # 17 (S) - [ -2.065740480000000, -0.045228880000000, -0.153977380000000 ] - [ -0.132073010000000, -2.608153660000000, 0.162708140000000 ] - [ -0.050083250000000, 0.219804580000000, -1.592039430000000 ]- # 18 (S) - [ -2.395776394527052, 0.322619333792601, -0.217898072529340 ] - [ 0.235775204360651, -2.278117745472948, -0.051994252626466 ] - [ -0.215397975214622, 0.066528923084505, -1.592039430000000 ]- # 19 (S) - [ -2.707278018553843, 0.167627035177693, -0.064926008859133 ] - [ 0.287740996450478, -1.479564351446157, -0.100482253790258 ] - [ 0.065755941241158, -0.144019631263490, -2.526686920000000 ]- # 20 (S) - [ -2.707278018553843, 0.167627035177693, 0.064926008859133 ] - [ 0.287740996450478, -1.479564351446157, 0.100482253790258 ] - [ -0.065755941241158, 0.144019631263490, -2.526686920000000 ]- # 21 (S) - [ -1.983672910000000, -0.705514600000000, -0.054557180000000 ] - [ -0.585400640000000, -2.203169460000000, 0.106468700000000 ] - [ -0.157602630000000, 0.015063500000000, -2.526686920000000 ]- # 22 (S) - [ -1.864544699915539, 0.075036130017984, 0.000000000000000 ] - [ -0.075036129982016, -1.864544700084461, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.470925800000000 ]- # 23 (S) - [ -2.395776394527052, 0.322619333792601, 0.217898072529340 ] - [ 0.235775204360651, -2.278117745472948, 0.051994252626466 ] - [ 0.215397975214622, -0.066528923084505, -1.592039430000000 ]- # 24 (S) - [ -1.589312626560023, 0.357716624254032, -0.119483188859133 ] - [ 0.477830584191703, -2.597529743439976, 0.005986446209742 ] - [ -0.091846688758842, -0.128956131263491, -2.526686920000000 ]dielectric_constant: - [ 8.235632320000001, -0.000023200000000, 0.000000000000000 ] - [ 0.000023190000000, 8.235632320000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.815037490000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000408526, 0.0000000000000000 ] forces: - [ -0.0804914400000000, 0.0109563300000000, 0.0109329300000000 ] - [ -0.0009215900000000, 0.0012105100000000, -0.0005532700000000 ] - [ 0.0136321100000000, 0.0003965500000000, 0.0004734600000000 ] - [ 0.0009916100000000, 0.0009796200000000, -0.0000620400000000 ] - [ 0.0021162600000000, 0.0013679900000000, -0.0060381900000000 ] - [ 0.0026764000000000, 0.0019126000000000, 0.0074163200000000 ] - [ -0.0005398800000000, 0.0001728500000000, -0.0008805100000000 ] - [ -0.0005504800000000, -0.0025649600000000, -0.0001424000000000 ] - [ -0.0013127500000000, 0.0003992500000000, 0.0005880600000000 ] - [ -0.0028996600000000, 0.0015540000000000, 0.0001603000000000 ] - [ 0.0022555600000000, -0.0069425900000000, -0.0007436900000000 ] - [ 0.0001342800000000, -0.0014677700000000, 0.0002038600000000 ] - [ 0.0012393400000000, 0.0034638800000000, -0.0008984300000000 ] - 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