# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/184e1bf3-7105-4a3f-a388-62c57e62b0a5/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 Sr7(H6Cl)2 / P-6 (174) / materials id 23827](https://mdr.nims.go.jp/datasets/2f76812b-963f-4120-9683-95908ce10b21) ## 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: "P-6" number: 174 Hall_symbol: "P -6"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 9.792231599999999, -0.000000010000000, 0.000000000000000 ] # a - [ -4.896115800000000, 8.480321340000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.879341779999999 ] # c points: - symbol: H # 1 coordinates: [ 0.882750050000000, 0.443090010000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 2 coordinates: [ 0.556909990000000, 0.439660040000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 3 coordinates: [ 0.560339960000000, 0.117249950000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.226977960000000, 0.943207530000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.056792470000000, 0.283770430000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.716229570000000, 0.773022040000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.786867960000000, 0.610536680000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.389463320000000, 0.176331290000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.823668710000000, 0.213132040000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.607663710000000, 0.908950820000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.301287110000000, 0.392336290000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.091049180000000, 0.698712890000000, 0.000000000000000 ] mass: 1.007940 - symbol: Cl # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 35.453000 - symbol: Sr # 15 coordinates: [ 0.784193570000000, 0.050726540000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 16 coordinates: [ 0.362808270000000, 0.921149850000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 17 coordinates: [ 0.078850150000000, 0.441658430000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 18 coordinates: [ 0.558341570000000, 0.637191730000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 20 coordinates: [ 0.266532960000000, 0.215806430000000, 0.500000000000000 ] mass: 87.620000 - symbol: Sr # 21 coordinates: [ 0.949273460000000, 0.733467040000000, 0.500000000000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.102121767686704, 0.058960029962119, 0.000000000000000 ] # a* - [ 0.000000000120422, 0.117920059924239, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.257775688946902 ] # c*unit_cell: lattice: - [ 9.792231599999999, -0.000000010000000, 0.000000000000000 ] # a - [ -4.896115800000000, 8.480321340000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.879341780000000 ] # c points: - symbol: H # 1 coordinates: [ 0.882750050000000, 0.443090010000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.556909990000000, 0.439660040000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.560339960000000, 0.117249950000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.226977960000000, 0.943207530000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.056792470000000, 0.283770430000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.716229570000000, 0.773022040000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.786867960000000, 0.610536680000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.389463320000000, 0.176331290000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.823668710000000, 0.213132040000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.607663710000000, 0.908950820000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.301287110000000, 0.392336290000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.091049180000000, 0.698712890000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 14 - symbol: Sr # 15 coordinates: [ 0.784193570000000, 0.050726540000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 16 coordinates: [ 0.362808270000000, 0.921149850000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 16 - symbol: Sr # 17 coordinates: [ 0.078850150000000, 0.441658430000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.558341570000000, 0.637191730000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 18 - symbol: Sr # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 20 coordinates: [ 0.266532960000000, 0.215806430000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 20 - symbol: Sr # 21 coordinates: [ 0.949273460000000, 0.733467040000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 21supercell: lattice: - [ 9.792231599999999, -0.000000010000000, 0.000000000000000 ] # a - [ -4.896115800000000, 8.480321340000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.638025339999999 ] # c points: - symbol: H # 1 coordinates: [ 0.882750050000000, 0.443090010000000, 0.166666666666667 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.882750050000000, 0.443090010000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 3 coordinates: [ 0.882750050000000, 0.443090010000000, 0.833333333333333 ] mass: 1.007940 reduced_to: 1 - symbol: H # 4 coordinates: [ 0.556909990000000, 0.439660040000000, 0.166666666666667 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.556909990000000, 0.439660040000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 6 coordinates: [ 0.556909990000000, 0.439660040000000, 0.833333333333333 ] mass: 1.007940 reduced_to: 4 - symbol: H # 7 coordinates: [ 0.560339960000000, 0.117249950000000, 0.166666666666667 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.560339960000000, 0.117249950000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 9 coordinates: [ 0.560339960000000, 0.117249950000000, 0.833333333333333 ] mass: 1.007940 reduced_to: 7 - symbol: H # 10 coordinates: [ 0.226977960000000, 0.943207530000000, 0.166666666666667 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.226977960000000, 0.943207530000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 12 coordinates: [ 0.226977960000000, 0.943207530000000, 0.833333333333333 ] mass: 1.007940 reduced_to: 10 - symbol: H # 13 coordinates: [ 0.056792470000000, 0.283770430000000, 0.166666666666667 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.056792470000000, 0.283770430000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 15 coordinates: [ 0.056792470000000, 0.283770430000000, 0.833333333333333 ] mass: 1.007940 reduced_to: 13 - symbol: H # 16 coordinates: [ 0.716229570000000, 0.773022040000000, 0.166666666666667 ] mass: 1.007940 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.716229570000000, 0.773022040000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 16 - symbol: H # 18 coordinates: [ 0.716229570000000, 0.773022040000000, 0.833333333333333 ] mass: 1.007940 reduced_to: 16 - symbol: H # 19 coordinates: [ 0.786867960000000, 0.610536680000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.786867960000000, 0.610536680000000, 0.333333333333333 ] mass: 1.007940 reduced_to: 19 - symbol: H # 21 coordinates: [ 0.786867960000000, 0.610536680000000, 0.666666666666667 ] mass: 1.007940 reduced_to: 19 - symbol: H # 22 coordinates: [ 0.389463320000000, 0.176331290000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.389463320000000, 0.176331290000000, 0.333333333333333 ] mass: 1.007940 reduced_to: 22 - symbol: H # 24 coordinates: [ 0.389463320000000, 0.176331290000000, 0.666666666666667 ] mass: 1.007940 reduced_to: 22 - symbol: H # 25 coordinates: [ 0.823668710000000, 0.213132040000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.823668710000000, 0.213132040000000, 0.333333333333333 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.823668710000000, 0.213132040000000, 0.666666666666667 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.607663710000000, 0.908950820000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 29 coordinates: [ 0.607663710000000, 0.908950820000000, 0.333333333333333 ] mass: 1.007940 reduced_to: 28 - symbol: H # 30 coordinates: [ 0.607663710000000, 0.908950820000000, 0.666666666666667 ] mass: 1.007940 reduced_to: 28 - symbol: H # 31 coordinates: [ 0.301287110000000, 0.392336290000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 32 coordinates: [ 0.301287110000000, 0.392336290000000, 0.333333333333333 ] mass: 1.007940 reduced_to: 31 - symbol: H # 33 coordinates: [ 0.301287110000000, 0.392336290000000, 0.666666666666667 ] mass: 1.007940 reduced_to: 31 - symbol: H # 34 coordinates: [ 0.091049180000000, 0.698712890000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 34 - symbol: H # 35 coordinates: [ 0.091049180000000, 0.698712890000000, 0.333333333333333 ] mass: 1.007940 reduced_to: 34 - symbol: H # 36 coordinates: [ 0.091049180000000, 0.698712890000000, 0.666666666666667 ] mass: 1.007940 reduced_to: 34 - symbol: Cl # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 40 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666666666667 ] mass: 35.453000 reduced_to: 40 - symbol: Cl # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 40 - symbol: Cl # 42 coordinates: [ 0.333333330000000, 0.666666670000000, 0.833333333333333 ] mass: 35.453000 reduced_to: 40 - symbol: Sr # 43 coordinates: [ 0.784193570000000, 0.050726540000000, 0.166666666666667 ] mass: 87.620000 reduced_to: 43 - symbol: Sr # 44 coordinates: [ 0.784193570000000, 0.050726540000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 43 - symbol: Sr # 45 coordinates: [ 0.784193570000000, 0.050726540000000, 0.833333333333333 ] mass: 87.620000 reduced_to: 43 - symbol: Sr # 46 coordinates: [ 0.362808270000000, 0.921149850000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 46 - symbol: Sr # 47 coordinates: [ 0.362808270000000, 0.921149850000000, 0.333333333333333 ] mass: 87.620000 reduced_to: 46 - symbol: Sr # 48 coordinates: [ 0.362808270000000, 0.921149850000000, 0.666666666666667 ] mass: 87.620000 reduced_to: 46 - symbol: Sr # 49 coordinates: [ 0.078850150000000, 0.441658430000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 50 coordinates: [ 0.078850150000000, 0.441658430000000, 0.333333333333333 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 51 coordinates: [ 0.078850150000000, 0.441658430000000, 0.666666666666667 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 52 coordinates: [ 0.558341570000000, 0.637191730000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 52 - symbol: Sr # 53 coordinates: [ 0.558341570000000, 0.637191730000000, 0.333333333333333 ] mass: 87.620000 reduced_to: 52 - symbol: Sr # 54 coordinates: [ 0.558341570000000, 0.637191730000000, 0.666666666666667 ] mass: 87.620000 reduced_to: 52 - symbol: Sr # 55 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 56 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333333333333 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 57 coordinates: [ 0.666666670000000, 0.333333330000000, 0.666666666666667 ] mass: 87.620000 reduced_to: 55 - symbol: Sr # 58 coordinates: [ 0.266532960000000, 0.215806430000000, 0.166666666666667 ] mass: 87.620000 reduced_to: 58 - symbol: Sr # 59 coordinates: [ 0.266532960000000, 0.215806430000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 58 - symbol: Sr # 60 coordinates: [ 0.266532960000000, 0.215806430000000, 0.833333333333333 ] mass: 87.620000 reduced_to: 58 - symbol: Sr # 61 coordinates: [ 0.949273460000000, 0.733467040000000, 0.166666666666667 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 62 coordinates: [ 0.949273460000000, 0.733467040000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 63 coordinates: [ 0.949273460000000, 0.733467040000000, 0.833333333333333 ] mass: 87.620000 reduced_to: 61born_effective_charge:- # 1 (H) - [ -0.989815650000000, -0.027414020000000, 0.000000000000000 ] - [ 0.003330050000000, -0.916724900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.031025030000000 ]- # 2 (H) - [ -0.945426252383281, 0.022298180639452, 0.000000000000000 ] - [ 0.053042250616868, -0.961114297616720, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.031025030000000 ]- # 3 (H) - [ -0.924568922569625, -0.041000265762794, 0.000000000000000 ] - [ -0.010256195598581, -0.981971627430375, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.031025030000000 ]- # 4 (H) - [ -0.959568780000000, -0.019217520000000, 0.000000000000000 ] - [ -0.029276150000000, -0.937997890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.897601790000000 ]- # 5 (H) - [ -0.964388987584035, 0.026493201922253, 0.000000000000000 ] - [ 0.016434571808277, -0.933177682415965, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.897601790000000 ]- # 6 (H) - [ -0.922392237431373, 0.007812263144743, 0.000000000000000 ] - [ -0.002246366840901, -0.975174432568627, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.897601790000000 ]- # 7 (H) - [ -0.946940240000000, -0.050206690000000, 0.000000000000000 ] - [ -0.026640360000000, -0.947151980000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.888892980000000 ]- # 8 (H) - [ -0.980374793723274, 0.007336911480478, 0.000000000000000 ] - [ 0.030903241281103, -0.913717426276727, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.888892980000000 ]- # 9 (H) - [ -0.913823296240627, 0.007520283610878, 0.000000000000000 ] - [ 0.031086613547013, -0.980268923759373, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.888892980000000 ]- # 10 (H) - [ -0.968266960000000, 0.029928970000000, 0.000000000000000 ] - [ -0.001680490000000, -1.028648290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.890398440000000 ]- # 11 (H) - [ -1.025784908157768, 0.034888492952514, 0.000000000000000 ] - [ 0.003279032823739, -0.971130341842232, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.890398440000000 ]- # 12 (H) - [ -1.001321006890652, -0.017403272854278, 0.000000000000000 ] - [ -0.049012732813964, -0.995594243109348, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.890398440000000 ]- # 13 (Cl) - [ -1.316190520000000, -0.001710250000000, 0.000000000000000 ] - [ 0.001710250000000, -1.316190520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.430894800000000 ]- # 14 (Cl) - [ -1.289398300000000, 0.024578770000000, 0.000000000000000 ] - [ -0.024578770000000, -1.289398300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.421373900000000 ]- # 15 (Sr) - [ 2.019446340000000, -0.057440630000000, 0.000000000000000 ] - [ -0.054105530000000, 2.082797700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.053477950000000 ]- # 16 (Sr) - [ 1.977340760000000, -0.041516310000000, 0.000000000000000 ] - [ 0.043436270000000, 2.100521450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.990474580000000 ]- # 17 (Sr) - [ 2.070557644674091, 0.010382523326761, 0.000000000000000 ] - [ 0.095335103398923, 2.007304565325909, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.990474580000001 ]- # 18 (Sr) - [ 2.068894910456042, -0.096295083663877, 0.000000000000000 ] - [ -0.011342503352095, 2.008967299543958, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.990474580000001 ]- # 19 (Sr) - [ 1.878101460000000, 0.128526460000000, 0.000000000000000 ] - [ -0.128526460000000, 1.878101460000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.844165860000000 ]- # 20 (Sr) - [ 2.115260764128211, -0.001212953600273, 0.000000000000000 ] - [ 0.002122146467332, 1.986983275871789, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.053477950000000 ]- # 21 (Sr) - [ 2.018658955876897, 0.053650933688112, 0.000000000000000 ] - [ 0.056986033433433, 2.083585084123103, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.053477950000000 ]dielectric_constant: - [ 4.174633740000000, -0.000002830000000, 0.000000000000000 ] - [ 0.000002830000000, 4.174633750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.025105140000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000102122, 0.0000000000000000 ] forces: - [ -0.0162900300000000, 0.0013219800000000, 0.0000000000000000 ] - [ -0.0005884000000000, -0.0000487100000000, -0.0000111300000000 ] - [ -0.0005884000000000, -0.0000487100000000, 0.0000111300000000 ] - [ 0.0019446500000000, -0.0000781400000000, 0.0000000000000000 ] - [ 0.0002576400000000, -0.0001687400000000, -0.0003038300000000 ] - [ 0.0002576400000000, -0.0001687400000000, 0.0003038300000000 ] - 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