# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3c14689b-7666-4b43-bd11-fc5c786568f5/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 Pr3SiAgS7 / P6_3 (173) / materials id 867322](https://mdr.nims.go.jp/datasets/b2efa74a-d301-4117-b1de-e2d4d0c38d9f) ## 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: - [ 10.228927629999999, 0.000000000000000, 0.000000000000000 ] # a - [ -5.114463810000000, 8.858511170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.719043380000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.763953830000000, 0.123496840000000, 0.250019580000000 ] mass: 140.907650 - symbol: Pr # 2 coordinates: [ 0.236046170000000, 0.876503160000000, 0.750019580000000 ] mass: 140.907650 - symbol: Pr # 3 coordinates: [ 0.876503160000000, 0.640456990000000, 0.250019580000000 ] mass: 140.907650 - symbol: Pr # 4 coordinates: [ 0.359543010000000, 0.236046170000000, 0.250019580000000 ] mass: 140.907650 - symbol: Pr # 5 coordinates: [ 0.640456990000000, 0.763953830000000, 0.750019580000000 ] mass: 140.907650 - symbol: Pr # 6 coordinates: [ 0.123496840000000, 0.359543010000000, 0.750019580000000 ] mass: 140.907650 - symbol: Si # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.664583060000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.164583060000000 ] mass: 28.085500 - symbol: Ag # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.286414900000000 ] mass: 107.868200 - symbol: Ag # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.786414900000000 ] mass: 107.868200 - symbol: S # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.033143390000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.533143390000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.886285760000000, 0.409958170000000, 0.519220220000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.113714240000000, 0.590041830000000, 0.019220220000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.590041830000000, 0.476327590000000, 0.519220220000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.523672410000000, 0.113714240000000, 0.519220220000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.476327590000000, 0.886285760000000, 0.019220220000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.409958170000000, 0.523672410000000, 0.019220220000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.822735400000000, 0.090778170000000, 0.761401900000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.177264600000000, 0.909221830000000, 0.261401900000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.909221830000000, 0.731957230000000, 0.761401900000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.268042770000000, 0.177264600000000, 0.761401900000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.731957230000000, 0.822735400000000, 0.261401900000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.090778170000000, 0.268042770000000, 0.261401900000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.097761958650205, 0.056442893158444, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.112885786427247, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.174854417698087 ] # c*unit_cell: lattice: - [ 10.228927629999999, 0.000000000000000, 0.000000000000000 ] # a - [ -5.114463810000000, 8.858511170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.719043380000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.763953830000000, 0.123496840000000, 0.250019580000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.236046170000000, 0.876503160000000, 0.750019580000000 ] mass: 140.907650 reduced_to: 2 - symbol: Pr # 3 coordinates: [ 0.876503160000000, 0.640456990000000, 0.250019580000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 4 coordinates: [ 0.359543010000000, 0.236046170000000, 0.250019580000000 ] mass: 140.907650 reduced_to: 4 - symbol: Pr # 5 coordinates: [ 0.640456990000000, 0.763953830000000, 0.750019580000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 6 coordinates: [ 0.123496840000000, 0.359543010000000, 0.750019580000000 ] mass: 140.907650 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.664583060000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.164583060000000 ] mass: 28.085500 reduced_to: 8 - symbol: Ag # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.286414900000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.786414900000000 ] mass: 107.868200 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.033143390000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.533143390000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.886285760000000, 0.409958170000000, 0.519220220000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.113714240000000, 0.590041830000000, 0.019220220000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.590041830000000, 0.476327590000000, 0.519220220000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.523672410000000, 0.113714240000000, 0.519220220000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.476327590000000, 0.886285760000000, 0.019220220000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.409958170000000, 0.523672410000000, 0.019220220000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.822735400000000, 0.090778170000000, 0.761401900000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.177264600000000, 0.909221830000000, 0.261401900000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.909221830000000, 0.731957230000000, 0.761401900000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.268042770000000, 0.177264600000000, 0.761401900000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.731957230000000, 0.822735400000000, 0.261401900000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.090778170000000, 0.268042770000000, 0.261401900000000 ] mass: 32.065000 reduced_to: 24supercell: lattice: - [ 10.228927629999999, 0.000000000000000, 0.000000000000000 ] # a - [ -5.114463810000000, 8.858511170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.438086759999999 ] # c points: - symbol: Pr # 1 coordinates: [ 0.763953830000000, 0.123496840000000, 0.125009790000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.763953830000000, 0.123496840000000, 0.625009790000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 3 coordinates: [ 0.236046170000000, 0.876503160000000, 0.375009790000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 4 coordinates: [ 0.236046170000000, 0.876503160000000, 0.875009790000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 5 coordinates: [ 0.876503160000000, 0.640456990000000, 0.125009790000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 6 coordinates: [ 0.876503160000000, 0.640456990000000, 0.625009790000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 7 coordinates: [ 0.359543010000000, 0.236046170000000, 0.125009790000000 ] mass: 140.907650 reduced_to: 7 - symbol: Pr # 8 coordinates: [ 0.359543010000000, 0.236046170000000, 0.625009790000000 ] mass: 140.907650 reduced_to: 7 - symbol: Pr # 9 coordinates: [ 0.640456990000000, 0.763953830000000, 0.375009790000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 10 coordinates: [ 0.640456990000000, 0.763953830000000, 0.875009790000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 11 coordinates: [ 0.123496840000000, 0.359543010000000, 0.375009790000000 ] mass: 140.907650 reduced_to: 11 - symbol: Pr # 12 coordinates: [ 0.123496840000000, 0.359543010000000, 0.875009790000000 ] mass: 140.907650 reduced_to: 11 - symbol: Si # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.332291530000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.832291530000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.082291530000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.582291530000000 ] mass: 28.085500 reduced_to: 15 - symbol: Ag # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.143207450000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.643207450000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.393207450000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.893207450000000 ] mass: 107.868200 reduced_to: 19 - symbol: S # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.016571695000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.516571695000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.266571695000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.766571695000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 25 coordinates: [ 0.886285760000000, 0.409958170000000, 0.259610110000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.886285760000000, 0.409958170000000, 0.759610110000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.113714240000000, 0.590041830000000, 0.009610110000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.113714240000000, 0.590041830000000, 0.509610110000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 29 coordinates: [ 0.590041830000000, 0.476327590000000, 0.259610110000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.590041830000000, 0.476327590000000, 0.759610110000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.523672410000000, 0.113714240000000, 0.259610110000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.523672410000000, 0.113714240000000, 0.759610110000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 33 coordinates: [ 0.476327590000000, 0.886285760000000, 0.009610110000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.476327590000000, 0.886285760000000, 0.509610110000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.409958170000000, 0.523672410000000, 0.009610110000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.409958170000000, 0.523672410000000, 0.509610110000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 37 coordinates: [ 0.822735400000000, 0.090778170000000, 0.380700950000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.822735400000000, 0.090778170000000, 0.880700950000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.177264600000000, 0.909221830000000, 0.130700950000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.177264600000000, 0.909221830000000, 0.630700950000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 41 coordinates: [ 0.909221830000000, 0.731957230000000, 0.380700950000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.909221830000000, 0.731957230000000, 0.880700950000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.268042770000000, 0.177264600000000, 0.380700950000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.268042770000000, 0.177264600000000, 0.880700950000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 45 coordinates: [ 0.731957230000000, 0.822735400000000, 0.130700950000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.731957230000000, 0.822735400000000, 0.630700950000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.090778170000000, 0.268042770000000, 0.130700950000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.090778170000000, 0.268042770000000, 0.630700950000000 ] mass: 32.065000 reduced_to: 47born_effective_charge:- # 1 (Pr) - [ 4.505027960000000, -0.547857570000000, -0.311683590000000 ] - [ -0.458806400000000, 3.714666080000000, 0.579733970000000 ] - [ -0.022111170000000, 0.273224440000000, 3.958261040000000 ]- # 2 (Pr) - [ 4.505027960000000, -0.547857570000000, 0.311683590000000 ] - [ -0.458806400000000, 3.714666080000000, -0.579733970000000 ] - [ 0.022111170000000, -0.273224440000000, 3.958261040000000 ]- # 3 (Pr) - [ 3.476358264366944, -0.135096326665452, -0.346222549678038 ] - [ -0.046045154474245, 4.743335775633057, -0.559792891936134 ] - [ -0.225563721280809, -0.155761055037060, 3.958261040000000 ]- # 4 (Pr) - [ 4.348154835557660, 0.549377139278971, 0.657906139678038 ] - [ 0.638428312194045, 3.871539204442338, -0.019941078063866 ] - [ 0.247674891280809, -0.117463384962940, 3.958261040000000 ]- # 5 (Pr) - [ 4.348154835557660, 0.549377139278971, -0.657906139678038 ] - [ 0.638428312194045, 3.871539204442338, 0.019941078063866 ] - [ -0.247674891280809, 0.117463384962940, 3.958261040000000 ]- # 6 (Pr) - [ 3.476358264366944, -0.135096326665452, 0.346222549678038 ] - [ -0.046045154474245, 4.743335775633057, 0.559792891936134 ] - [ 0.225563721280809, 0.155761055037060, 3.958261040000000 ]- # 7 (Si) - [ 2.752266070000000, 0.217338000000000, 0.000000000000000 ] - [ -0.217338000000000, 2.752266070000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.376783810000000 ]- # 8 (Si) - [ 2.752266070418845, 0.217337999699486, 0.000000000000000 ] - [ -0.217338000300514, 2.752266069581155, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.376783810000000 ]- # 9 (Ag) - [ 0.336168430000000, -0.016679170000000, 0.000000000000000 ] - [ 0.016679170000000, 0.336168430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.608845530000000 ]- # 10 (Ag) - [ 0.336168429967857, -0.016679169976938, 0.000000000000000 ] - [ 0.016679170023062, 0.336168430032143, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.608845530000000 ]- # 11 (S) - [ -1.823116630000000, -0.061571240000000, 0.000000000000000 ] - [ 0.061571240000000, -1.823116630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.574533690000000 ]- # 12 (S) - [ -1.823116630118657, -0.061571239914865, 0.000000000000000 ] - [ 0.061571240085135, -1.823116629881342, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.574533690000000 ]- # 13 (S) - [ -2.579634600000000, 0.108588430000000, -0.035025040000000 ] - [ 0.224690900000000, -2.184849420000000, 0.263146480000000 ] - [ -0.134949100000000, 0.181126730000000, -1.647824480000000 ]- # 14 (S) - [ -2.579634600000000, 0.108588430000000, 0.035025040000000 ] - [ 0.224690900000000, -2.184849420000000, -0.263146480000000 ] - [ 0.134949100000000, -0.181126730000000, -1.647824480000000 ]- # 15 (S) - [ -2.139231531943745, 0.029575930386232, -0.210379016294998 ] - [ 0.145678399691916, -2.625252488056254, -0.161905814317783 ] - [ -0.089385799746080, -0.207432713760568, -1.647824480000000 ]- # 16 (S) - [ -2.427859898154551, -0.312318064210966, 0.245404056294998 ] - [ -0.196215595432607, -2.336624121845448, -0.101240665682217 ] - [ 0.224334899746080, 0.026305983760568, -1.647824480000000 ]- # 17 (S) - [ -2.427859898154551, -0.312318064210966, -0.245404056294998 ] - [ -0.196215595432607, -2.336624121845448, 0.101240665682217 ] - [ -0.224334899746080, -0.026305983760568, -1.647824480000000 ]- # 18 (S) - [ -2.139231531943745, 0.029575930386232, 0.210379016294998 ] - [ 0.145678399691916, -2.625252488056254, 0.161905814317783 ] - [ 0.089385799746080, 0.207432713760568, -1.647824480000000 ]- # 19 (S) - [ -1.643033420000000, -0.315785580000000, 0.112005670000000 ] - [ -0.428214150000000, -2.655721850000000, -0.006076300000000 ] - [ 0.079539270000000, -0.127355330000000, -2.780801770000000 ]- # 20 (S) - [ -1.643033420000000, -0.315785580000000, -0.112005670000000 ] - [ -0.428214150000000, -2.655721850000000, 0.006076300000000 ] - [ -0.079539270000000, 0.127355330000000, -2.780801770000000 ]- # 21 (S) - [ -2.724711075686047, -0.196292736586635, -0.050740604900300 ] - [ -0.308721305067399, -1.574044194313952, 0.100037905705951 ] - [ 0.070523316263840, 0.132560693394778, -2.780801770000000 ]- # 22 (S) - [ -2.080388409218765, 0.680721169126432, -0.061265065099700 ] - [ 0.568292602106779, -2.218366860781235, -0.093961605705951 ] - [ -0.150062586263840, -0.005205363394778, -2.780801770000000 ]- # 23 (S) - [ -2.080388409218765, 0.680721169126432, 0.061265065099700 ] - [ 0.568292602106779, -2.218366860781235, 0.093961605705951 ] - [ 0.150062586263840, 0.005205363394778, -2.780801770000000 ]- # 24 (S) - [ -2.724711075686047, -0.196292736586635, 0.050740604900300 ] - [ -0.308721305067399, -1.574044194313952, -0.100037905705951 ] - [ -0.070523316263840, -0.132560693394778, -2.780801770000000 ]dielectric_constant: - [ 7.938804970000000, 0.000004780000000, 0.000000000000000 ] - [ -0.000004770000000, 7.938804970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.613068530000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0850435700000000, 0.0024393700000000, 0.0093212600000000 ] - [ -0.0001230300000000, -0.0003024400000000, -0.0004795600000000 ] - [ 0.0021547100000000, 0.0035727300000000, -0.0005986300000000 ] - [ 0.0021703900000000, 0.0010422900000000, 0.0011112900000000 ] - [ 0.0026782600000000, -0.0048277300000000, -0.0007676600000000 ] - [ 0.0002770100000000, 0.0001715300000000, 0.0002913000000000 ] - [ 0.0110292600000000, 0.0000102700000000, 0.0009588700000000 ] - [ -0.0003633700000000, 0.0002032500000000, 0.0001555200000000 ] - [ 0.0003594300000000, -0.0012445000000000, 0.0019808800000000 ] - [ -0.0011540100000000, -0.0018335800000000, -0.0013642700000000 ] - [ -0.0011411000000000, 0.0018676700000000, 0.0059848500000000 ] - [ 0.0007580700000000, 0.0014951700000000, -0.0053333900000000 ] - [ -0.0009575400000000, -0.0109992000000000, -0.0058104000000000 ] - 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