# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7645e6e5-9228-4ccf-a887-c67e6e8e634d/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 Ho3SiCuS7 / P6_3 (173) / materials id 17486](https://mdr.nims.go.jp/datasets/f5dd8acd-5ab6-44af-b42d-9fac727538c6) ## 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: - [ 9.714155860000000, -0.000000070000000, 0.000000000000000 ] # a - [ -4.857077870000000, 8.412705780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.579330290000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.326653220000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.826653220000000 ] mass: 28.085500 - symbol: S # 3 coordinates: [ 0.417799230000000, 0.520715780000000, 0.478570670000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.582200770000000, 0.479284220000000, 0.978570670000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.520715780000000, 0.102916550000000, 0.978570670000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.102916550000000, 0.582200770000000, 0.478570670000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.094561910000000, 0.259555370000000, 0.218767570000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.835006550000000, 0.094561910000000, 0.718767570000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.897083450000000, 0.417799230000000, 0.978570670000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.479284220000000, 0.897083450000000, 0.478570670000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.950238640000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.450238640000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.905438090000000, 0.740444630000000, 0.718767570000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.164993450000000, 0.905438090000000, 0.218767570000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.740444630000000, 0.835006550000000, 0.218767570000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.259555370000000, 0.164993450000000, 0.718767570000000 ] mass: 32.065000 - symbol: Cu # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.203060500000000 ] mass: 63.546000 - symbol: Cu # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.703060500000000 ] mass: 63.546000 - symbol: Ho # 19 coordinates: [ 0.357130480000000, 0.228574510000000, 0.239577650000000 ] mass: 164.930320 - symbol: Ho # 20 coordinates: [ 0.128555970000000, 0.357130480000000, 0.739577650000000 ] mass: 164.930320 - symbol: Ho # 21 coordinates: [ 0.228574510000000, 0.871444030000000, 0.739577650000000 ] mass: 164.930320 - symbol: Ho # 22 coordinates: [ 0.771425490000000, 0.128555970000000, 0.239577650000000 ] mass: 164.930320 - symbol: Ho # 23 coordinates: [ 0.871444030000000, 0.642869520000000, 0.239577650000000 ] mass: 164.930320 - symbol: Ho # 24 coordinates: [ 0.642869520000000, 0.771425490000000, 0.739577650000000 ] mass: 164.930320 reciprocal_lattice: # without 2pi - [ 0.102942552968300, 0.059433909728819, 0.000000000000000 ] # a* - [ 0.000000000856559, 0.118867820926025, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.179232981025040 ] # c*unit_cell: lattice: - [ 9.714155860000000, -0.000000070000000, 0.000000000000000 ] # a - [ -4.857077870000000, 8.412705780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.579330290000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.326653220000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.826653220000000 ] mass: 28.085500 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.417799230000000, 0.520715780000000, 0.478570670000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.582200770000000, 0.479284220000000, 0.978570670000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.520715780000000, 0.102916550000000, 0.978570670000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.102916550000000, 0.582200770000000, 0.478570670000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.094561910000000, 0.259555370000000, 0.218767570000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.835006550000000, 0.094561910000000, 0.718767570000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.897083450000000, 0.417799230000000, 0.978570670000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.479284220000000, 0.897083450000000, 0.478570670000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.950238640000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.450238640000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.905438090000000, 0.740444630000000, 0.718767570000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.164993450000000, 0.905438090000000, 0.218767570000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.740444630000000, 0.835006550000000, 0.218767570000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.259555370000000, 0.164993450000000, 0.718767570000000 ] mass: 32.065000 reduced_to: 16 - symbol: Cu # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.203060500000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.703060500000000 ] mass: 63.546000 reduced_to: 18 - symbol: Ho # 19 coordinates: [ 0.357130480000000, 0.228574510000000, 0.239577650000000 ] mass: 164.930320 reduced_to: 19 - symbol: Ho # 20 coordinates: [ 0.128555970000000, 0.357130480000000, 0.739577650000000 ] mass: 164.930320 reduced_to: 20 - symbol: Ho # 21 coordinates: [ 0.228574510000000, 0.871444030000000, 0.739577650000000 ] mass: 164.930320 reduced_to: 21 - symbol: Ho # 22 coordinates: [ 0.771425490000000, 0.128555970000000, 0.239577650000000 ] mass: 164.930320 reduced_to: 22 - symbol: Ho # 23 coordinates: [ 0.871444030000000, 0.642869520000000, 0.239577650000000 ] mass: 164.930320 reduced_to: 23 - symbol: Ho # 24 coordinates: [ 0.642869520000000, 0.771425490000000, 0.739577650000000 ] mass: 164.930320 reduced_to: 24supercell: lattice: - [ 9.714155860000000, -0.000000070000000, 0.000000000000000 ] # a - [ -4.857077870000000, 8.412705780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.158660579999999 ] # c points: - symbol: Si # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.163326610000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.663326610000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.413326610000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.913326610000000 ] mass: 28.085500 reduced_to: 3 - symbol: S # 5 coordinates: [ 0.417799230000000, 0.520715780000000, 0.239285335000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.417799230000000, 0.520715780000000, 0.739285335000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 7 coordinates: [ 0.582200770000000, 0.479284220000000, 0.489285335000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.582200770000000, 0.479284220000000, 0.989285335000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 9 coordinates: [ 0.520715780000000, 0.102916550000000, 0.489285335000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.520715780000000, 0.102916550000000, 0.989285335000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 11 coordinates: [ 0.102916550000000, 0.582200770000000, 0.239285335000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.102916550000000, 0.582200770000000, 0.739285335000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 13 coordinates: [ 0.094561910000000, 0.259555370000000, 0.109383785000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.094561910000000, 0.259555370000000, 0.609383785000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 15 coordinates: [ 0.835006550000000, 0.094561910000000, 0.359383785000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.835006550000000, 0.094561910000000, 0.859383785000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 17 coordinates: [ 0.897083450000000, 0.417799230000000, 0.489285335000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.897083450000000, 0.417799230000000, 0.989285335000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.479284220000000, 0.897083450000000, 0.239285335000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.479284220000000, 0.897083450000000, 0.739285335000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.475119320000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.975119320000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.225119320000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.725119320000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 25 coordinates: [ 0.905438090000000, 0.740444630000000, 0.359383785000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.905438090000000, 0.740444630000000, 0.859383785000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.164993450000000, 0.905438090000000, 0.109383785000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.164993450000000, 0.905438090000000, 0.609383785000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 29 coordinates: [ 0.740444630000000, 0.835006550000000, 0.109383785000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.740444630000000, 0.835006550000000, 0.609383785000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.259555370000000, 0.164993450000000, 0.359383785000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.259555370000000, 0.164993450000000, 0.859383785000000 ] mass: 32.065000 reduced_to: 31 - symbol: Cu # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.101530250000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.601530250000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.351530250000000 ] mass: 63.546000 reduced_to: 35 - symbol: Cu # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.851530250000000 ] mass: 63.546000 reduced_to: 35 - symbol: Ho # 37 coordinates: [ 0.357130480000000, 0.228574510000000, 0.119788825000000 ] mass: 164.930320 reduced_to: 37 - symbol: Ho # 38 coordinates: [ 0.357130480000000, 0.228574510000000, 0.619788825000000 ] mass: 164.930320 reduced_to: 37 - symbol: Ho # 39 coordinates: [ 0.128555970000000, 0.357130480000000, 0.369788825000000 ] mass: 164.930320 reduced_to: 39 - symbol: Ho # 40 coordinates: [ 0.128555970000000, 0.357130480000000, 0.869788825000000 ] mass: 164.930320 reduced_to: 39 - symbol: Ho # 41 coordinates: [ 0.228574510000000, 0.871444030000000, 0.369788825000000 ] mass: 164.930320 reduced_to: 41 - symbol: Ho # 42 coordinates: [ 0.228574510000000, 0.871444030000000, 0.869788825000000 ] mass: 164.930320 reduced_to: 41 - symbol: Ho # 43 coordinates: [ 0.771425490000000, 0.128555970000000, 0.119788825000000 ] mass: 164.930320 reduced_to: 43 - symbol: Ho # 44 coordinates: [ 0.771425490000000, 0.128555970000000, 0.619788825000000 ] mass: 164.930320 reduced_to: 43 - symbol: Ho # 45 coordinates: [ 0.871444030000000, 0.642869520000000, 0.119788825000000 ] mass: 164.930320 reduced_to: 45 - symbol: Ho # 46 coordinates: [ 0.871444030000000, 0.642869520000000, 0.619788825000000 ] mass: 164.930320 reduced_to: 45 - symbol: Ho # 47 coordinates: [ 0.642869520000000, 0.771425490000000, 0.369788825000000 ] mass: 164.930320 reduced_to: 47 - symbol: Ho # 48 coordinates: [ 0.642869520000000, 0.771425490000000, 0.869788825000000 ] mass: 164.930320 reduced_to: 47born_effective_charge:- # 1 (Si) - [ 2.790363750000000, 0.201679410000000, 0.000000000000000 ] - [ -0.201679410000000, 2.790363750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.305849400000000 ]- # 2 (Si) - [ 2.790363750103901, 0.201679409768403, 0.000000000000000 ] - [ -0.201679410231598, 2.790363749896099, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.305849400000000 ]- # 3 (S) - [ -2.058376660000000, 0.053927940000000, -0.130357250000000 ] - [ 0.123753260000000, -2.575255370000000, -0.157583000000000 ] - [ -0.034566420000000, -0.225509140000000, -1.601766110000000 ]- # 4 (S) - [ -2.058376660000000, 0.053927940000000, 0.130357250000000 ] - [ 0.123753260000000, -2.575255370000000, 0.157583000000000 ] - [ 0.034566420000000, 0.225509140000000, -1.601766110000000 ]- # 5 (S) - [ -2.369097476030534, -0.303148006446481, -0.201649506097566 ] - [ -0.233322687008665, -2.264534553969466, 0.034101190139002 ] - [ -0.212579854168972, -0.082819172169323, -1.601766110000000 ]- # 6 (S) - [ -2.522973908961724, 0.144482086772164, -0.071292256097566 ] - [ 0.214307406834410, -2.110658121038275, 0.191684190139002 ] - [ -0.178013434168972, 0.142689967830677, -1.601766110000000 ]- # 7 (S) - [ -2.698567360000000, -0.153805970000000, -0.073273470000000 ] - [ -0.276263240000000, -1.486051370000000, 0.118601450000000 ] - [ 0.059819030000000, 0.157940850000000, -2.522062480000000 ]- # 8 (S) - [ -1.602954936922367, -0.356288887414496, -0.139348603556110 ] - [ -0.478746157545290, -2.581663793077633, -0.004155961496901 ] - [ -0.106871273498014, 0.130775224582404, -2.522062480000000 ]- # 9 (S) - [ -2.522973908961724, 0.144482086772164, 0.071292256097566 ] - [ 0.214307406834410, -2.110658121038275, -0.191684190139002 ] - [ 0.178013434168972, -0.142689967830677, -1.601766110000000 ]- # 10 (S) - [ -2.369097476030534, -0.303148006446481, 0.201649506097566 ] - [ -0.233322687008665, -2.264534553969466, -0.034101190139002 ] - [ 0.212579854168972, 0.082819172169323, -1.601766110000000 ]- # 11 (S) - [ -1.876556210000000, -0.077534400000000, 0.000000000000000 ] - [ 0.077534400000000, -1.876556210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.457380930000000 ]- # 12 (S) - [ -1.876556210039944, -0.077534399910964, 0.000000000000000 ] - [ 0.077534400089036, -1.876556209960056, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.457380930000000 ]- # 13 (S) - [ -2.698567360000000, -0.153805970000000, 0.073273470000000 ] - [ -0.276263240000000, -1.486051370000000, -0.118601450000000 ] - [ -0.059819030000000, -0.157940850000000, -2.522062480000000 ]- # 14 (S) - [ -1.602954936922367, -0.356288887414496, 0.139348603556110 ] - [ -0.478746157545290, -2.581663793077633, 0.004155961496901 ] - [ 0.106871273498014, -0.130775224582404, -2.522062480000000 ]- # 15 (S) - [ -1.975405798091209, 0.693780761680946, -0.066075133556110 ] - [ 0.571323493013269, -2.209212931908792, -0.122757411496901 ] - [ -0.166690303498014, -0.027165625417596, -2.522062480000000 ]- # 16 (S) - [ -1.975405798091209, 0.693780761680946, 0.066075133556110 ] - [ 0.571323493013269, -2.209212931908792, 0.122757411496901 ] - [ 0.166690303498014, 0.027165625417596, -2.522062480000000 ]- # 17 (Cu) - [ 0.128135650000000, -0.029192850000000, 0.000000000000000 ] - [ 0.029192850000000, 0.128135650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.538696550000000 ]- # 18 (Cu) - [ 0.128135649984960, -0.029192849966477, 0.000000000000000 ] - [ 0.029192850033523, 0.128135650015040, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.538696550000000 ]- # 19 (Ho) - [ 4.315069080000000, 0.615589040000000, -0.601926990000000 ] - [ 0.731522430000000, 3.808552880000001, 0.034118520000000 ] - [ -0.195930040000000, 0.134415380000000, 3.661440260000000 ]- # 20 (Ho) - [ 3.351865552668017, -0.175416613483675, -0.330511000076696 ] - [ -0.059483224769676, 4.771756407331983, -0.504224804942517 ] - [ -0.214372153810947, -0.102472701873237, 3.661440260000000 ]- # 21 (Ho) - [ 4.518498307344837, -0.614072509873737, -0.271415989923304 ] - [ -0.498139121621490, 3.605123652655164, 0.538343324942517 ] - [ 0.018442113810947, 0.236888081873237, 3.661440260000000 ]- # 22 (Ho) - [ 4.518498307344837, -0.614072509873737, 0.271415989923304 ] - [ -0.498139121621490, 3.605123652655164, -0.538343324942517 ] - [ -0.018442113810947, -0.236888081873237, 3.661440260000000 ]- # 23 (Ho) - [ 3.351865552668017, -0.175416613483675, 0.330511000076696 ] - [ -0.059483224769676, 4.771756407331983, 0.504224804942517 ] - [ 0.214372153810947, 0.102472701873237, 3.661440260000000 ]- # 24 (Ho) - [ 4.315069080000000, 0.615589040000000, 0.601926990000000 ] - [ 0.731522430000000, 3.808552880000001, -0.034118520000000 ] - [ 0.195930040000000, -0.134415380000000, 3.661440260000000 ]dielectric_constant: - [ 8.251792350000001, -0.000025070000000, 0.000000000000000 ] - [ 0.000025070000000, 8.251792350000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.855929910000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000720598, 0.0000000000000000 ] forces: - [ -0.1679425400000000, 0.0018882300000000, -0.0015897600000000 ] - [ 0.0021083900000000, -0.0000025400000000, 0.0002115300000000 ] - [ 0.0023451200000000, 0.0004405500000000, 0.0001987200000000 ] - [ 0.0023427500000000, -0.0004482000000000, 0.0001985000000000 ] - [ 0.0628306800000000, -0.0390713000000000, 0.0257502600000000 ] - [ 0.0002781000000000, -0.0008972300000000, -0.0012846400000000 ] - [ -0.0011206800000000, 0.0003918900000000, -0.0006888000000000 ] - [ -0.0010518300000000, 0.0001749400000000, -0.0001142000000000 ] - [ -0.0000612600000000, -0.0003424000000000, -0.0010579500000000 ] - [ -0.0005438500000000, -0.0001138100000000, 0.0001095200000000 ] - [ 0.0797412000000000, 0.0283243800000000, -0.0271133000000000 ] - [ 0.0014279600000000, 0.0003557600000000, 0.0014212000000000 ] - 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