# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8035338d-722d-4a93-9823-005b0d413557/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 La3CuSnS7 / P6_3 (173) / materials id 510566](https://mdr.nims.go.jp/datasets/095ad20e-d975-46bc-bfb5-1d96da99ddda) ## 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: - [ 10.226302880000000, -0.000000080000000, 0.000000000000000 ] # a - [ -5.113151370000000, 8.856238120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.960413290000000 ] # c points: - symbol: La # 1 coordinates: [ 0.223228290000000, 0.866877120000000, 0.245462090000000 ] mass: 138.905470 - symbol: La # 2 coordinates: [ 0.866877120000000, 0.643648830000000, 0.745462090000000 ] mass: 138.905470 - symbol: La # 3 coordinates: [ 0.356351170000000, 0.223228290000000, 0.745462090000000 ] mass: 138.905470 - symbol: La # 4 coordinates: [ 0.643648830000000, 0.776771710000000, 0.245462090000000 ] mass: 138.905470 - symbol: La # 5 coordinates: [ 0.133122880000000, 0.356351170000000, 0.245462090000000 ] mass: 138.905470 - symbol: La # 6 coordinates: [ 0.776771710000000, 0.133122880000000, 0.745462090000000 ] mass: 138.905470 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.275582750000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.775582750000000 ] mass: 63.546000 - symbol: Sn # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.668904550000000 ] mass: 118.710000 - symbol: Sn # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.168904550000000 ] mass: 118.710000 - symbol: S # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.063781920000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.563781920000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.905361150000000, 0.749739690000000, 0.264653620000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.749739690000000, 0.844378550000000, 0.764653620000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.155621450000000, 0.905361150000000, 0.764653620000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.844378550000000, 0.094638850000000, 0.264653620000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.250260310000000, 0.155621450000000, 0.264653620000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.094638850000000, 0.250260310000000, 0.764653620000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.425875690000000, 0.514121960000000, 0.502127900000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.514121960000000, 0.088246290000000, 0.002127900000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.911753710000000, 0.425875690000000, 0.002127900000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.088246290000000, 0.574124310000000, 0.502127900000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.485878040000000, 0.911753710000000, 0.502127900000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.574124310000000, 0.485878040000000, 0.002127900000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.097787051317669, 0.056457379379181, 0.000000000000000 ] # a* - [ 0.000000000883328, 0.112914760304185, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.167773600813510 ] # c*unit_cell: lattice: - [ 10.226302880000000, -0.000000080000000, 0.000000000000000 ] # a - [ -5.113151370000000, 8.856238120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.960413290000000 ] # c points: - symbol: La # 1 coordinates: [ 0.223228290000000, 0.866877120000000, 0.245462090000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.866877120000000, 0.643648830000000, 0.745462090000000 ] mass: 138.905470 reduced_to: 2 - symbol: La # 3 coordinates: [ 0.356351170000000, 0.223228290000000, 0.745462090000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 4 coordinates: [ 0.643648830000000, 0.776771710000000, 0.245462090000000 ] mass: 138.905470 reduced_to: 4 - symbol: La # 5 coordinates: [ 0.133122880000000, 0.356351170000000, 0.245462090000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 6 coordinates: [ 0.776771710000000, 0.133122880000000, 0.745462090000000 ] mass: 138.905470 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.275582750000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.775582750000000 ] mass: 63.546000 reduced_to: 8 - symbol: Sn # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.668904550000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.168904550000000 ] mass: 118.710000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.063781920000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.563781920000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.905361150000000, 0.749739690000000, 0.264653620000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.749739690000000, 0.844378550000000, 0.764653620000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.155621450000000, 0.905361150000000, 0.764653620000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.844378550000000, 0.094638850000000, 0.264653620000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.250260310000000, 0.155621450000000, 0.264653620000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.094638850000000, 0.250260310000000, 0.764653620000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.425875690000000, 0.514121960000000, 0.502127900000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.514121960000000, 0.088246290000000, 0.002127900000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.911753710000000, 0.425875690000000, 0.002127900000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.088246290000000, 0.574124310000000, 0.502127900000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.485878040000000, 0.911753710000000, 0.502127900000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.574124310000000, 0.485878040000000, 0.002127900000000 ] mass: 32.065000 reduced_to: 24supercell: lattice: - [ 10.226302880000000, -0.000000080000000, 0.000000000000000 ] # a - [ -5.113151370000000, 8.856238120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.920826580000000 ] # c points: - symbol: La # 1 coordinates: [ 0.223228290000000, 0.866877120000000, 0.122731045000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.223228290000000, 0.866877120000000, 0.622731045000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 3 coordinates: [ 0.866877120000000, 0.643648830000000, 0.372731045000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 4 coordinates: [ 0.866877120000000, 0.643648830000000, 0.872731045000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 5 coordinates: [ 0.356351170000000, 0.223228290000000, 0.372731045000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 6 coordinates: [ 0.356351170000000, 0.223228290000000, 0.872731045000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 7 coordinates: [ 0.643648830000000, 0.776771710000000, 0.122731045000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 8 coordinates: [ 0.643648830000000, 0.776771710000000, 0.622731045000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 9 coordinates: [ 0.133122880000000, 0.356351170000000, 0.122731045000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 10 coordinates: [ 0.133122880000000, 0.356351170000000, 0.622731045000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 11 coordinates: [ 0.776771710000000, 0.133122880000000, 0.372731045000000 ] mass: 138.905470 reduced_to: 11 - symbol: La # 12 coordinates: [ 0.776771710000000, 0.133122880000000, 0.872731045000000 ] mass: 138.905470 reduced_to: 11 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.137791375000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.637791375000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.387791375000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.887791375000000 ] mass: 63.546000 reduced_to: 15 - symbol: Sn # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.334452275000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.834452275000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.084452275000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.584452275000000 ] mass: 118.710000 reduced_to: 19 - symbol: S # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.031890960000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.531890960000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.281890960000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.781890960000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 25 coordinates: [ 0.905361150000000, 0.749739690000000, 0.132326810000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.905361150000000, 0.749739690000000, 0.632326810000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.749739690000000, 0.844378550000000, 0.382326810000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.749739690000000, 0.844378550000000, 0.882326810000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 29 coordinates: [ 0.155621450000000, 0.905361150000000, 0.382326810000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.155621450000000, 0.905361150000000, 0.882326810000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.844378550000000, 0.094638850000000, 0.132326810000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.844378550000000, 0.094638850000000, 0.632326810000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 33 coordinates: [ 0.250260310000000, 0.155621450000000, 0.132326810000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.250260310000000, 0.155621450000000, 0.632326810000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.094638850000000, 0.250260310000000, 0.382326810000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.094638850000000, 0.250260310000000, 0.882326810000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 37 coordinates: [ 0.425875690000000, 0.514121960000000, 0.251063950000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.425875690000000, 0.514121960000000, 0.751063950000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.514121960000000, 0.088246290000000, 0.001063950000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.514121960000000, 0.088246290000000, 0.501063950000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 41 coordinates: [ 0.911753710000000, 0.425875690000000, 0.001063950000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.911753710000000, 0.425875690000000, 0.501063950000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.088246290000000, 0.574124310000000, 0.251063950000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.088246290000000, 0.574124310000000, 0.751063950000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 45 coordinates: [ 0.485878040000000, 0.911753710000000, 0.251063950000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.485878040000000, 0.911753710000000, 0.751063950000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.574124310000000, 0.485878040000000, 0.001063950000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.574124310000000, 0.485878040000000, 0.501063950000000 ] mass: 32.065000 reduced_to: 47born_effective_charge:- # 1 (La) - [ 4.951489960000000, -0.662038930000000, 0.262760740000000 ] - [ -0.532924010000000, 3.915076600000000, -0.617142790000000 ] - [ -0.152548180000000, -0.167263760000000, 3.686901220000000 ]- # 2 (La) - [ 3.656745808676162, -0.214596874434889, -0.403080963831215 ] - [ -0.085481954136650, 5.209820751323837, -0.536128870936326 ] - [ -0.221128755296088, 0.048478719156301, 3.686901220000000 ]- # 3 (La) - [ 4.691614071308137, 0.682963424151084, 0.665841703831215 ] - [ 0.812078344458680, 4.174952488691864, -0.081013919063674 ] - [ 0.068580575296088, -0.215742479156301, 3.686901220000000 ]- # 4 (La) - [ 4.691614071308137, 0.682963424151084, -0.665841703831215 ] - [ 0.812078344458680, 4.174952488691864, 0.081013919063674 ] - [ -0.068580575296088, 0.215742479156301, 3.686901220000000 ]- # 5 (La) - [ 3.656745808676162, -0.214596874434889, 0.403080963831215 ] - [ -0.085481954136650, 5.209820751323837, 0.536128870936326 ] - [ 0.221128755296088, -0.048478719156301, 3.686901220000000 ]- # 6 (La) - [ 4.951489960000000, -0.662038930000000, -0.262760740000000 ] - [ -0.532924010000000, 3.915076600000000, 0.617142790000000 ] - [ 0.152548180000000, 0.167263760000000, 3.686901220000000 ]- # 7 (Cu) - [ 0.133299230000000, -0.019280340000000, 0.000000000000000 ] - [ 0.019280340000000, 0.133299230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.456152090000000 ]- # 8 (Cu) - [ 0.133299229996008, -0.019280339998500, 0.000000000000000 ] - [ 0.019280340001500, 0.133299230003992, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.456152090000000 ]- # 9 (Sn) - [ 3.104152420000000, 0.147718800000000, 0.000000000000000 ] - [ -0.147718800000000, 3.104152420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.532367830000000 ]- # 10 (Sn) - [ 3.104152420030588, 0.147718799988505, 0.000000000000000 ] - [ -0.147718800011495, 3.104152419969412, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.532367830000000 ]- # 11 (S) - [ -2.099167390000000, -0.037421560000000, 0.000000000000000 ] - [ 0.037421560000000, -2.099167390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.541952300000000 ]- # 12 (S) - [ -2.099167390007749, -0.037421559997088, 0.000000000000000 ] - [ 0.037421560002912, -2.099167389992251, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.541952300000000 ]- # 13 (S) - [ -2.993357970000000, -0.128284030000000, -0.071082070000000 ] - [ -0.276552160000000, -1.624414800000000, 0.119393740000000 ] - [ 0.021666370000000, 0.115628670000000, -2.390762600000000 ]- # 14 (S) - [ -2.141949804940301, 0.768112893253394, 0.067856976877640 ] - [ 0.619844763292268, -2.475822965059699, 0.121255748371276 ] - [ 0.110970550634168, 0.039050708182177, -2.390762600000000 ]- # 15 (S) - [ -1.791351380041669, -0.417426668168799, -0.138939046877640 ] - [ -0.565694798420758, -2.826421389958331, -0.001862008371276 ] - [ -0.089304180634168, 0.076577961817823, -2.390762600000000 ]- # 16 (S) - [ -1.791351380041669, -0.417426668168799, 0.138939046877640 ] - [ -0.565694798420758, -2.826421389958331, 0.001862008371276 ] - [ 0.089304180634168, -0.076577961817823, -2.390762600000000 ]- # 17 (S) - [ -2.141949804940301, 0.768112893253394, -0.067856976877640 ] - [ 0.619844763292268, -2.475822965059699, -0.121255748371276 ] - [ -0.110970550634168, -0.039050708182177, -2.390762600000000 ]- # 18 (S) - [ -2.993357970000000, -0.128284030000000, 0.071082070000000 ] - [ -0.276552160000000, -1.624414800000000, -0.119393740000000 ] - [ -0.021666370000000, -0.115628670000000, -2.390762600000000 ]- # 19 (S) - [ -2.220151920000000, -0.050111870000000, -0.009987450000000 ] - [ 0.029719290000000, -2.787498050000000, 0.351233300000000 ] - [ -0.156353670000000, 0.394452960000000, -1.778327820000000 ]- # 20 (S) - [ -2.654491763672619, -0.280485515668766, 0.299183235424322 ] - [ -0.200654355643811, -2.353158206327381, 0.184266035395221 ] - [ 0.263429449002655, 0.332632730209260, -1.778327820000000 ]- # 21 (S) - [ -2.636831271337090, 0.210850645608573, -0.309170685424322 ] - [ 0.290681805727637, -2.370818698662911, 0.166967264604779 ] - [ -0.419783119002655, 0.061820229790740, -1.778327820000000 ]- # 22 (S) - [ -2.636831271337090, 0.210850645608573, 0.309170685424322 ] - [ 0.290681805727637, -2.370818698662911, -0.166967264604779 ] - [ 0.419783119002655, -0.061820229790740, -1.778327820000000 ]- # 23 (S) - [ -2.654491763672619, -0.280485515668766, -0.299183235424322 ] - [ -0.200654355643811, -2.353158206327381, -0.184266035395221 ] - [ -0.263429449002655, -0.332632730209260, -1.778327820000000 ]- # 24 (S) - [ -2.220151920000000, -0.050111870000000, 0.009987450000000 ] - [ 0.029719290000000, -2.787498050000000, -0.351233300000000 ] - [ 0.156353670000000, -0.394452960000000, -1.778327820000000 ]dielectric_constant: - [ 8.147766550000000, 0.000896840000000, 0.000000000000000 ] - [ -0.000896840000000, 8.147766550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.879077310000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000782296, 0.0000000000000000 ] forces: - [ -0.0905474100000000, 0.0087097900000000, -0.0031366200000000 ] - [ -0.0038493900000000, 0.0013481600000000, 0.0009014900000000 ] - [ -0.0007571200000000, 0.0059539500000000, -0.0059253700000000 ] - [ 0.0007227200000000, 0.0057488100000000, 0.0059520500000000 ] - [ -0.0033229200000000, -0.0032841100000000, -0.0018120200000000 ] - [ -0.0046754300000000, -0.0038633600000000, 0.0018511200000000 ] - [ 0.0162070700000000, 0.0018144300000000, -0.0005097400000000 ] - [ 0.0027452800000000, 0.0022790300000000, 0.0004858400000000 ] - [ 0.0029756500000000, -0.0094598800000000, 0.0010575100000000 ] - [ 0.0005844500000000, -0.0035663900000000, 0.0002772700000000 ] - [ 0.0056718000000000, 0.0015663800000000, 0.0008492800000000 ] - [ 0.0057881400000000, -0.0006424600000000, -0.0002766500000000 ] - [ 0.0084797700000000, -0.0046517300000000, -0.0000114600000000 ] - 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