# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/24fd2158-eb91-43fb-bab1-1788df10c1e5/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 NaSm3SiS7 / P6_3 (173) / materials id 12485](https://mdr.nims.go.jp/datasets/785022fa-b986-4e47-8732-e1ff1f28b522) ## 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: - [ 10.029868600000000, -0.000000010000000, 0.000000000000000 ] # a - [ -5.014934290000000, 8.686121010000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.662939160000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.982575310000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.482575310000000 ] mass: 22.989769 - symbol: Si # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.334269520000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.834269520000000 ] mass: 28.085500 - symbol: S # 5 coordinates: [ 0.261770320000000, 0.170823620000000, 0.731466670000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.829176380000000, 0.090946700000000, 0.731466670000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.090946700000000, 0.261770320000000, 0.231466670000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.738229680000000, 0.829176380000000, 0.231466670000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.109938950000000, 0.589161470000000, 0.483273100000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.909053300000000, 0.738229680000000, 0.731466670000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.462328040000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.962328040000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.520777480000000, 0.109938950000000, 0.983273100000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.589161470000000, 0.479222520000000, 0.983273100000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.890061050000000, 0.410838530000000, 0.983273100000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.479222520000000, 0.890061050000000, 0.483273100000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.410838530000000, 0.520777480000000, 0.483273100000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.170823620000000, 0.909053300000000, 0.231466670000000 ] mass: 32.065000 - symbol: Sm # 19 coordinates: [ 0.361253140000000, 0.235240130000000, 0.248269270000000 ] mass: 150.360000 - symbol: Sm # 20 coordinates: [ 0.235240130000000, 0.873986990000000, 0.748269270000000 ] mass: 150.360000 - symbol: Sm # 21 coordinates: [ 0.873986990000000, 0.638746860000000, 0.248269270000000 ] mass: 150.360000 - symbol: Sm # 22 coordinates: [ 0.764759870000000, 0.126013010000000, 0.248269270000000 ] mass: 150.360000 - symbol: Sm # 23 coordinates: [ 0.126013010000000, 0.361253140000000, 0.748269270000000 ] mass: 150.360000 - symbol: Sm # 24 coordinates: [ 0.638746860000000, 0.764759870000000, 0.748269270000000 ] mass: 150.360000 reciprocal_lattice: # without 2pi - [ 0.099702203533916, 0.057563093896017, 0.000000000000000 ] # a* - [ 0.000000000114783, 0.115126188021600, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.176586746165926 ] # c*unit_cell: lattice: - [ 10.029868600000000, -0.000000010000000, 0.000000000000000 ] # a - [ -5.014934290000000, 8.686121010000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.662939160000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.982575310000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.482575310000000 ] mass: 22.989769 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.334269520000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.834269520000000 ] mass: 28.085500 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.261770320000000, 0.170823620000000, 0.731466670000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.829176380000000, 0.090946700000000, 0.731466670000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.090946700000000, 0.261770320000000, 0.231466670000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.738229680000000, 0.829176380000000, 0.231466670000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.109938950000000, 0.589161470000000, 0.483273100000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.909053300000000, 0.738229680000000, 0.731466670000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.462328040000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.962328040000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.520777480000000, 0.109938950000000, 0.983273100000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.589161470000000, 0.479222520000000, 0.983273100000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.890061050000000, 0.410838530000000, 0.983273100000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.479222520000000, 0.890061050000000, 0.483273100000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.410838530000000, 0.520777480000000, 0.483273100000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.170823620000000, 0.909053300000000, 0.231466670000000 ] mass: 32.065000 reduced_to: 18 - symbol: Sm # 19 coordinates: [ 0.361253140000000, 0.235240130000000, 0.248269270000000 ] mass: 150.360000 reduced_to: 19 - symbol: Sm # 20 coordinates: [ 0.235240130000000, 0.873986990000000, 0.748269270000000 ] mass: 150.360000 reduced_to: 20 - symbol: Sm # 21 coordinates: [ 0.873986990000000, 0.638746860000000, 0.248269270000000 ] mass: 150.360000 reduced_to: 21 - symbol: Sm # 22 coordinates: [ 0.764759870000000, 0.126013010000000, 0.248269270000000 ] mass: 150.360000 reduced_to: 22 - symbol: Sm # 23 coordinates: [ 0.126013010000000, 0.361253140000000, 0.748269270000000 ] mass: 150.360000 reduced_to: 23 - symbol: Sm # 24 coordinates: [ 0.638746860000000, 0.764759870000000, 0.748269270000000 ] mass: 150.360000 reduced_to: 24supercell: lattice: - [ 10.029868600000000, -0.000000010000000, 0.000000000000000 ] # a - [ -5.014934290000000, 8.686121010000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.325878319999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.491287655000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.991287655000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.241287655000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.741287655000000 ] mass: 22.989769 reduced_to: 3 - symbol: Si # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.167134760000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.667134760000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.417134760000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.917134760000000 ] mass: 28.085500 reduced_to: 7 - symbol: S # 9 coordinates: [ 0.261770320000000, 0.170823620000000, 0.365733335000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.261770320000000, 0.170823620000000, 0.865733335000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 11 coordinates: [ 0.829176380000000, 0.090946700000000, 0.365733335000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.829176380000000, 0.090946700000000, 0.865733335000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 13 coordinates: [ 0.090946700000000, 0.261770320000000, 0.115733335000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.090946700000000, 0.261770320000000, 0.615733335000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 15 coordinates: [ 0.738229680000000, 0.829176380000000, 0.115733335000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.738229680000000, 0.829176380000000, 0.615733335000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 17 coordinates: [ 0.109938950000000, 0.589161470000000, 0.241636550000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.109938950000000, 0.589161470000000, 0.741636550000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.909053300000000, 0.738229680000000, 0.365733335000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.909053300000000, 0.738229680000000, 0.865733335000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.231164020000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.731164020000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.481164020000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.981164020000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 25 coordinates: [ 0.520777480000000, 0.109938950000000, 0.491636550000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.520777480000000, 0.109938950000000, 0.991636550000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.589161470000000, 0.479222520000000, 0.491636550000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.589161470000000, 0.479222520000000, 0.991636550000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 29 coordinates: [ 0.890061050000000, 0.410838530000000, 0.491636550000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.890061050000000, 0.410838530000000, 0.991636550000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.479222520000000, 0.890061050000000, 0.241636550000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.479222520000000, 0.890061050000000, 0.741636550000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 33 coordinates: [ 0.410838530000000, 0.520777480000000, 0.241636550000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.410838530000000, 0.520777480000000, 0.741636550000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.170823620000000, 0.909053300000000, 0.115733335000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.170823620000000, 0.909053300000000, 0.615733335000000 ] mass: 32.065000 reduced_to: 35 - symbol: Sm # 37 coordinates: [ 0.361253140000000, 0.235240130000000, 0.124134635000000 ] mass: 150.360000 reduced_to: 37 - symbol: Sm # 38 coordinates: [ 0.361253140000000, 0.235240130000000, 0.624134635000000 ] mass: 150.360000 reduced_to: 37 - symbol: Sm # 39 coordinates: [ 0.235240130000000, 0.873986990000000, 0.374134635000000 ] mass: 150.360000 reduced_to: 39 - symbol: Sm # 40 coordinates: [ 0.235240130000000, 0.873986990000000, 0.874134635000000 ] mass: 150.360000 reduced_to: 39 - symbol: Sm # 41 coordinates: [ 0.873986990000000, 0.638746860000000, 0.124134635000000 ] mass: 150.360000 reduced_to: 41 - symbol: Sm # 42 coordinates: [ 0.873986990000000, 0.638746860000000, 0.624134635000000 ] mass: 150.360000 reduced_to: 41 - symbol: Sm # 43 coordinates: [ 0.764759870000000, 0.126013010000000, 0.124134635000000 ] mass: 150.360000 reduced_to: 43 - symbol: Sm # 44 coordinates: [ 0.764759870000000, 0.126013010000000, 0.624134635000000 ] mass: 150.360000 reduced_to: 43 - symbol: Sm # 45 coordinates: [ 0.126013010000000, 0.361253140000000, 0.374134635000000 ] mass: 150.360000 reduced_to: 45 - symbol: Sm # 46 coordinates: [ 0.126013010000000, 0.361253140000000, 0.874134635000000 ] mass: 150.360000 reduced_to: 45 - symbol: Sm # 47 coordinates: [ 0.638746860000000, 0.764759870000000, 0.374134635000000 ] mass: 150.360000 reduced_to: 47 - symbol: Sm # 48 coordinates: [ 0.638746860000000, 0.764759870000000, 0.874134635000000 ] mass: 150.360000 reduced_to: 47born_effective_charge:- # 1 (Na) - [ 0.944612560000000, -0.020203110000000, 0.000000000000000 ] - [ 0.020203110000000, 0.944612560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.873400980000000 ]- # 2 (Na) - [ 0.944612559996897, -0.020203110005420, 0.000000000000000 ] - [ 0.020203109994580, 0.944612560003103, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.873400980000000 ]- # 3 (Si) - [ 2.698622670000000, 0.211617220000000, 0.000000000000000 ] - [ -0.211617220000000, 2.698622670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.417673510000000 ]- # 4 (Si) - [ 2.698622670032499, 0.211617220056776, 0.000000000000000 ] - [ -0.211617219943223, 2.698622669967500, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.417673510000000 ]- # 5 (S) - [ -2.307983620000000, 0.804621680000000, 0.027930990000000 ] - [ 0.682154690000000, -2.508377600000000, 0.088727120000000 ] - [ 0.123633330000000, 0.059476700000000, -2.874362590000000 ]- # 6 (S) - [ -1.814486051907390, -0.397233736238134, -0.090805434935263 ] - [ -0.519700726174480, -3.001875168092610, -0.020174613097472 ] - [ -0.113324998112125, 0.077331254536137, -2.874362590000000 ]- # 7 (S) - [ -3.102072158064276, -0.223687458992031, -0.062874444935263 ] - [ -0.346154448562357, -1.714289061935724, 0.068552506902528 ] - [ 0.010308331887875, 0.136807954536137, -2.874362590000000 ]- # 8 (S) - [ -2.307983620000000, 0.804621680000000, -0.027930990000000 ] - [ 0.682154690000000, -2.508377600000000, -0.088727120000000 ] - [ -0.123633330000000, -0.059476700000000, -2.874362590000000 ]- # 9 (S) - [ -2.461335370000000, 0.025600060000000, -0.081289970000000 ] - [ 0.102843420000000, -1.992244480000000, 0.230579710000000 ] - [ -0.191454920000000, 0.186294480000000, -1.626953400000000 ]- # 10 (S) - [ -3.102072158064276, -0.223687458992031, 0.062874444935263 ] - [ -0.346154448562357, -1.714289061935724, -0.068552506902528 ] - [ -0.010308331887875, -0.136807954536137, -2.874362590000000 ]- # 11 (S) - [ -1.734657910000000, -0.111635500000000, 0.000000000000000 ] - [ 0.111635500000000, -1.734657910000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.532216130000000 ]- # 12 (S) - [ -1.734657910017144, -0.111635500029951, 0.000000000000000 ] - [ 0.111635499970049, -1.734657909982855, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.532216130000000 ]- # 13 (S) - [ -2.165134860827179, -0.273854863693180, -0.240332871464325 ] - [ -0.196611503730761, -2.288444989172822, 0.044890675944248 ] - [ -0.257063212275896, -0.072657584439293, -1.626953400000000 ]- # 14 (S) - [ -2.053899544190692, 0.132389763773998, 0.159042901464325 ] - [ 0.209633123629130, -2.399680305809308, 0.185689034055752 ] - [ 0.065608292275895, 0.258952064439294, -1.626953400000000 ]- # 15 (S) - [ -2.461335370000000, 0.025600060000000, 0.081289970000000 ] - [ 0.102843420000000, -1.992244480000000, -0.230579710000000 ] - [ 0.191454920000000, -0.186294480000000, -1.626953400000000 ]- # 16 (S) - [ -2.165134860827179, -0.273854863693180, 0.240332871464325 ] - [ -0.196611503730761, -2.288444989172822, -0.044890675944248 ] - [ 0.257063212275896, 0.072657584439293, -1.626953400000000 ]- # 17 (S) - [ -2.053899544190692, 0.132389763773998, -0.159042901464325 ] - [ 0.209633123629130, -2.399680305809308, -0.185689034055752 ] - [ -0.065608292275895, -0.258952064439294, -1.626953400000000 ]- # 18 (S) - [ -1.814486051907390, -0.397233736238134, 0.090805434935263 ] - [ -0.519700726174480, -3.001875168092610, 0.020174613097472 ] - [ 0.113324998112125, -0.077331254536137, -2.874362590000000 ]- # 19 (Sm) - [ 4.181473420000000, 0.156692430000000, -0.570520550000000 ] - [ 0.255101800000000, 3.816082760000000, -0.017145100000000 ] - [ -0.208534630000000, 0.086137080000000, 3.915029870000000 ]- # 20 (Sm) - [ 4.085742557148369, -0.310372039502697, -0.300108367227966 ] - [ -0.211962669389268, 3.911813622851631, 0.485512739638984 ] - [ -0.029670415491032, 0.223664827176515, 3.915029870000000 ]- # 21 (Sm) - [ 3.729118292828863, 0.006065554349425, 0.270412182772034 ] - [ 0.104474924516025, 4.268437887171138, 0.502657839638984 ] - [ 0.178864214508968, 0.137527747176515, 3.915029870000000 ]- # 22 (Sm) - [ 4.085742557148369, -0.310372039502697, 0.300108367227966 ] - [ -0.211962669389268, 3.911813622851631, -0.485512739638984 ] - [ 0.029670415491032, -0.223664827176515, 3.915029870000000 ]- # 23 (Sm) - [ 3.729118292828863, 0.006065554349425, -0.270412182772034 ] - [ 0.104474924516025, 4.268437887171138, -0.502657839638984 ] - [ -0.178864214508968, -0.137527747176515, 3.915029870000000 ]- # 24 (Sm) - [ 4.181473420000000, 0.156692430000000, 0.570520550000000 ] - [ 0.255101800000000, 3.816082760000000, 0.017145100000000 ] - [ 0.208534630000000, -0.086137080000000, 3.915029870000000 ]dielectric_constant: - [ 7.279208730000000, -0.000012300000000, 0.000000000000000 ] - [ 0.000012300000000, 7.279208720000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.395772510000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000099702, 0.0000000000000000 ] forces: - [ -0.0492619700000000, 0.0000223700000000, -0.0001467700000000 ] - [ -0.0001631600000000, -0.0000008900000000, -0.0001309300000000 ] - [ -0.0019850600000000, 0.0000091300000000, -0.0001120200000000 ] - [ -0.0019848200000000, -0.0000076800000000, -0.0001504300000000 ] - [ -0.0001704300000000, 0.0000296200000000, 0.0003926800000000 ] - [ 0.0006988900000000, -0.0001631600000000, 0.0003945400000000 ] - [ 0.0005072600000000, -0.0000013600000000, 0.0003910000000000 ] - [ 0.0000260100000000, -0.0000167700000000, 0.0003947800000000 ] - [ 0.0070384700000000, 0.0048315200000000, -0.0049985400000000 ] - [ 0.0002628000000000, -0.0002443600000000, -0.0003438600000000 ] - [ 0.0096363800000000, -0.0030860900000000, 0.0056519700000000 ] - 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