# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7fb43e48-c540-47c4-8652-b849036d42e8/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 Pb7(BrF6)2 / P-6 (174) / materials id 29927](https://mdr.nims.go.jp/datasets/2c20df44-2cdc-46ec-9012-846ecf9558a8) ## 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: - [ 10.271367950000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.135683980000000, 8.895265569999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.965013010000000 ] # c points: - symbol: F # 1 coordinates: [ 0.385999150000000, 0.958905280000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.041094720000000, 0.427093870000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.572906130000000, 0.614000850000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.918284180000000, 0.792107780000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.207892220000000, 0.126176410000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.873823590000000, 0.081715820000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.619080460000000, 0.052369880000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.433289410000000, 0.380919540000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.947630120000000, 0.566710590000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.159480290000000, 0.883439260000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.116560740000000, 0.276041030000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.723958970000000, 0.840519710000000, 0.000000000000000 ] mass: 18.998403 - symbol: Br # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 79.904000 - symbol: Pb # 15 coordinates: [ 0.896531480000000, 0.306219460000000, 0.000000000000000 ] mass: 207.200000 - symbol: Pb # 16 coordinates: [ 0.604085880000000, 0.892281690000000, 0.500000000000000 ] mass: 207.200000 - symbol: Pb # 17 coordinates: [ 0.288195810000000, 0.395914120000000, 0.500000000000000 ] mass: 207.200000 - symbol: Pb # 18 coordinates: [ 0.107718310000000, 0.711804190000000, 0.500000000000000 ] mass: 207.200000 - symbol: Pb # 19 coordinates: [ 0.693780540000000, 0.590312000000000, 0.000000000000000 ] mass: 207.200000 - symbol: Pb # 20 coordinates: [ 0.409688000000000, 0.103468520000000, 0.000000000000000 ] mass: 207.200000 - symbol: Pb # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.097358015491987, 0.056209676546710, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.112419352983972, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.252205982042919 ] # c*unit_cell: lattice: - [ 10.271367950000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.135683980000000, 8.895265569999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.965013010000000 ] # c points: - symbol: F # 1 coordinates: [ 0.385999150000000, 0.958905280000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.041094720000000, 0.427093870000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.572906130000000, 0.614000850000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.918284180000000, 0.792107780000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.207892220000000, 0.126176410000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.873823590000000, 0.081715820000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.619080460000000, 0.052369880000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.433289410000000, 0.380919540000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.947630120000000, 0.566710590000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.159480290000000, 0.883439260000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.116560740000000, 0.276041030000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.723958970000000, 0.840519710000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 14 - symbol: Pb # 15 coordinates: [ 0.896531480000000, 0.306219460000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 16 coordinates: [ 0.604085880000000, 0.892281690000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 16 - symbol: Pb # 17 coordinates: [ 0.288195810000000, 0.395914120000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.107718310000000, 0.711804190000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 18 - symbol: Pb # 19 coordinates: [ 0.693780540000000, 0.590312000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 20 coordinates: [ 0.409688000000000, 0.103468520000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 20 - symbol: Pb # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 21supercell: lattice: - [ 10.271367950000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.135683980000000, 8.895265569999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.895039030000000 ] # c points: - symbol: F # 1 coordinates: [ 0.385999150000000, 0.958905280000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.385999150000000, 0.958905280000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.385999150000000, 0.958905280000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.041094720000000, 0.427093870000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.041094720000000, 0.427093870000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 6 coordinates: [ 0.041094720000000, 0.427093870000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 4 - symbol: F # 7 coordinates: [ 0.572906130000000, 0.614000850000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.572906130000000, 0.614000850000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 9 coordinates: [ 0.572906130000000, 0.614000850000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 7 - symbol: F # 10 coordinates: [ 0.918284180000000, 0.792107780000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.918284180000000, 0.792107780000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 12 coordinates: [ 0.918284180000000, 0.792107780000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 10 - symbol: F # 13 coordinates: [ 0.207892220000000, 0.126176410000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.207892220000000, 0.126176410000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 15 coordinates: [ 0.207892220000000, 0.126176410000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 13 - symbol: F # 16 coordinates: [ 0.873823590000000, 0.081715820000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.873823590000000, 0.081715820000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 18 coordinates: [ 0.873823590000000, 0.081715820000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 16 - symbol: F # 19 coordinates: [ 0.619080460000000, 0.052369880000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.619080460000000, 0.052369880000000, 0.333333333333333 ] mass: 18.998403 reduced_to: 19 - symbol: F # 21 coordinates: [ 0.619080460000000, 0.052369880000000, 0.666666666666667 ] mass: 18.998403 reduced_to: 19 - symbol: F # 22 coordinates: [ 0.433289410000000, 0.380919540000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.433289410000000, 0.380919540000000, 0.333333333333333 ] mass: 18.998403 reduced_to: 22 - symbol: F # 24 coordinates: [ 0.433289410000000, 0.380919540000000, 0.666666666666667 ] mass: 18.998403 reduced_to: 22 - symbol: F # 25 coordinates: [ 0.947630120000000, 0.566710590000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.947630120000000, 0.566710590000000, 0.333333333333333 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.947630120000000, 0.566710590000000, 0.666666666666667 ] mass: 18.998403 reduced_to: 25 - symbol: F # 28 coordinates: [ 0.159480290000000, 0.883439260000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 29 coordinates: [ 0.159480290000000, 0.883439260000000, 0.333333333333333 ] mass: 18.998403 reduced_to: 28 - symbol: F # 30 coordinates: [ 0.159480290000000, 0.883439260000000, 0.666666666666667 ] mass: 18.998403 reduced_to: 28 - symbol: F # 31 coordinates: [ 0.116560740000000, 0.276041030000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 32 coordinates: [ 0.116560740000000, 0.276041030000000, 0.333333333333333 ] mass: 18.998403 reduced_to: 31 - symbol: F # 33 coordinates: [ 0.116560740000000, 0.276041030000000, 0.666666666666667 ] mass: 18.998403 reduced_to: 31 - symbol: F # 34 coordinates: [ 0.723958970000000, 0.840519710000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 34 - symbol: F # 35 coordinates: [ 0.723958970000000, 0.840519710000000, 0.333333333333333 ] mass: 18.998403 reduced_to: 34 - symbol: F # 36 coordinates: [ 0.723958970000000, 0.840519710000000, 0.666666666666667 ] mass: 18.998403 reduced_to: 34 - symbol: Br # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.333333333333333 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 39 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666666666667 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 40 coordinates: [ 0.666666670000000, 0.333333330000000, 0.166666666666667 ] mass: 79.904000 reduced_to: 40 - symbol: Br # 41 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 40 - symbol: Br # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333333333333 ] mass: 79.904000 reduced_to: 40 - symbol: Pb # 43 coordinates: [ 0.896531480000000, 0.306219460000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 44 coordinates: [ 0.896531480000000, 0.306219460000000, 0.333333333333333 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 45 coordinates: [ 0.896531480000000, 0.306219460000000, 0.666666666666667 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 46 coordinates: [ 0.604085880000000, 0.892281690000000, 0.166666666666667 ] mass: 207.200000 reduced_to: 46 - symbol: Pb # 47 coordinates: [ 0.604085880000000, 0.892281690000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 46 - symbol: Pb # 48 coordinates: [ 0.604085880000000, 0.892281690000000, 0.833333333333333 ] mass: 207.200000 reduced_to: 46 - symbol: Pb # 49 coordinates: [ 0.288195810000000, 0.395914120000000, 0.166666666666667 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 50 coordinates: [ 0.288195810000000, 0.395914120000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 51 coordinates: [ 0.288195810000000, 0.395914120000000, 0.833333333333333 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 52 coordinates: [ 0.107718310000000, 0.711804190000000, 0.166666666666667 ] mass: 207.200000 reduced_to: 52 - symbol: Pb # 53 coordinates: [ 0.107718310000000, 0.711804190000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 52 - symbol: Pb # 54 coordinates: [ 0.107718310000000, 0.711804190000000, 0.833333333333333 ] mass: 207.200000 reduced_to: 52 - symbol: Pb # 55 coordinates: [ 0.693780540000000, 0.590312000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 56 coordinates: [ 0.693780540000000, 0.590312000000000, 0.333333333333333 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 57 coordinates: [ 0.693780540000000, 0.590312000000000, 0.666666666666667 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 58 coordinates: [ 0.409688000000000, 0.103468520000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 58 - symbol: Pb # 59 coordinates: [ 0.409688000000000, 0.103468520000000, 0.333333333333333 ] mass: 207.200000 reduced_to: 58 - symbol: Pb # 60 coordinates: [ 0.409688000000000, 0.103468520000000, 0.666666666666667 ] mass: 207.200000 reduced_to: 58 - symbol: Pb # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 62 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 207.200000 reduced_to: 61 - symbol: Pb # 63 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 207.200000 reduced_to: 61born_effective_charge:- # 1 (F) - [ -1.284534270000000, 0.037730910000000, 0.000000000000000 ] - [ 0.215263100000000, -1.798897020000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.056531950000000 ]- # 2 (F) - [ -1.560756712647105, -0.374740201044246, 0.000000000000000 ] - [ -0.197208011940636, -1.522674577352895, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.056531950000000 ]- # 3 (F) - [ -1.779855952203210, 0.070711006936559, 0.000000000000000 ] - [ 0.248243196426566, -1.303575337796790, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.056531950000000 ]- # 4 (F) - [ -1.851799520000000, 0.254507700000000, 0.000000000000000 ] - [ 0.108539060000000, -1.701093530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.656144320000000 ]- # 5 (F) - [ -1.581566169055832, 0.047480237803096, 0.000000000000000 ] - [ -0.098488402187166, -1.971326880944168, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.656144320000000 ]- # 6 (F) - [ -1.895973886067241, -0.083034977698914, 0.000000000000000 ] - [ -0.229003618228011, -1.656919163932759, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.656144320000000 ]- # 7 (F) - [ -1.614292020000000, 0.195920130000000, 0.000000000000000 ] - [ 0.328363580000000, -1.822226270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.729432160000000 ]- # 8 (F) - [ -1.997264213228613, -0.107254480622682, 0.000000000000000 ] - [ 0.025188968516163, -1.439254076771387, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.729432160000000 ]- # 9 (F) - [ -1.543221201659718, -0.287330823502402, 0.000000000000000 ] - [ -0.154887374108901, -1.893297088340282, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.729432160000000 ]- # 10 (F) - [ -1.789695310000000, 0.094496150000000, 0.000000000000000 ] - [ -0.000157710000000, -2.053122990000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.498677700000000 ]- # 11 (F) - [ -1.946416327214098, -0.090325211324104, 0.000000000000000 ] - [ -0.184979071762803, -1.896401972785902, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.498677700000000 ]- # 12 (F) - [ -2.028115812865708, 0.137809851545875, 0.000000000000000 ] - [ 0.043155991339366, -1.814702487134292, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.498677700000000 ]- # 13 (Br) - [ -1.455845970000000, -0.015277140000000, 0.000000000000000 ] - [ 0.015277140000000, -1.455845970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.920922830000000 ]- # 14 (Br) - [ -1.430546380000000, 0.060076770000000, 0.000000000000000 ] - [ -0.060076770000000, -1.430546380000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.962654520000000 ]- # 15 (Pb) - [ 3.646768210000000, 0.202975300000000, 0.000000000000000 ] - [ 0.055259550000000, 3.083174900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.476527520000000 ]- # 16 (Pb) - [ 3.383316800000000, 0.060785390000000, 0.000000000000000 ] - [ 0.021220960000000, 3.299720440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.717403940000001 ]- # 17 (Pb) - [ 3.285109738785335, 0.035478913273685, 0.000000000000000 ] - [ -0.004085516872663, 3.397927501214665, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.717403940000001 ]- # 18 (Pb) - [ 3.356129321181307, -0.036917658157988, 0.000000000000000 ] - [ -0.076482088327327, 3.326907918818693, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.717403940000001 ]- # 19 (Pb) - [ 3.335892197604384, -0.234743899060507, 0.000000000000000 ] - [ -0.382459650031716, 3.394050912395615, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.476527520000001 ]- # 20 (Pb) - [ 3.112254257271069, 0.253342224653432, 0.000000000000000 ] - [ 0.105626474124074, 3.617688852728931, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.476527520000001 ]- # 21 (Pb) - [ 3.640413190000000, -0.221690210000000, 0.000000000000000 ] - [ 0.221690210000000, 3.640413200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.124141370000000 ]dielectric_constant: - [ 4.182558960000000, 0.000000710000000, 0.000000000000000 ] - [ -0.000000700000000, 4.182558950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.466415820000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0279668500000000, 0.0040524200000000, 0.0000000000000000 ] - [ -0.0007573000000000, 0.0011662400000000, -0.0009325800000000 ] - [ -0.0007573000000000, 0.0011662400000000, 0.0009325800000000 ] - [ -0.0007478200000000, 0.0021145100000000, 0.0000000000000000 ] - [ -0.0002313200000000, 0.0000172200000000, 0.0003269400000000 ] - [ -0.0002313200000000, 0.0000172200000000, -0.0003269400000000 ] - [ 0.0014329100000000, -0.0034001600000000, 0.0000000000000000 ] - 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