# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/551fbc66-acd9-469b-a2cc-6fece6e880ba/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 La3AgGeS7 / P6_3 (173) / materials id 617632](https://mdr.nims.go.jp/datasets/e8699213-df0e-4c9f-967d-b3c745ea1773) ## 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: - [ 10.318488029999999, -0.000000030000000, 0.000000000000000 ] # a - [ -5.159244000000000, 8.936072780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.800925310000000 ] # c points: - symbol: La # 1 coordinates: [ 0.874826120000000, 0.641038150000000, 0.955429220000000 ] mass: 138.905470 - symbol: La # 2 coordinates: [ 0.233787970000000, 0.874826120000000, 0.455429220000000 ] mass: 138.905470 - symbol: La # 3 coordinates: [ 0.641038150000000, 0.766212030000000, 0.455429220000000 ] mass: 138.905470 - symbol: La # 4 coordinates: [ 0.766212030000000, 0.125173880000000, 0.955429220000000 ] mass: 138.905470 - symbol: La # 5 coordinates: [ 0.358961850000000, 0.233787970000000, 0.955429220000000 ] mass: 138.905470 - symbol: La # 6 coordinates: [ 0.125173880000000, 0.358961850000000, 0.455429220000000 ] mass: 138.905470 - symbol: Ag # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.410985650000000 ] mass: 107.868200 - symbol: Ag # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.910985650000000 ] mass: 107.868200 - symbol: Ge # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.538469340000000 ] mass: 72.640000 - symbol: Ge # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.038469340000000 ] mass: 72.640000 - symbol: S # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.661181010000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.161181010000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.266722550000000, 0.174002700000000, 0.442087920000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.520387060000000, 0.107110610000000, 0.691437520000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.586723550000000, 0.479612940000000, 0.691437520000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.479612940000000, 0.892889390000000, 0.191437520000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.733277450000000, 0.825997300000000, 0.942087920000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.092719850000000, 0.266722550000000, 0.942087920000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.892889390000000, 0.413276450000000, 0.691437520000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.174002700000000, 0.907280150000000, 0.942087920000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.413276450000000, 0.520387060000000, 0.191437520000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.907280150000000, 0.733277450000000, 0.442087920000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.825997300000000, 0.092719850000000, 0.442087920000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.107110610000000, 0.586723550000000, 0.191437520000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.096913423630593, 0.055952990949744, 0.000000000000000 ] # a* - [ 0.000000000325356, 0.111905982224844, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.172386291248422 ] # c*unit_cell: lattice: - [ 10.318488029999999, -0.000000030000000, 0.000000000000000 ] # a - [ -5.159244000000000, 8.936072780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.800925310000000 ] # c points: - symbol: La # 1 coordinates: [ 0.874826120000000, 0.641038150000000, 0.955429220000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.233787970000000, 0.874826120000000, 0.455429220000000 ] mass: 138.905470 reduced_to: 2 - symbol: La # 3 coordinates: [ 0.641038150000000, 0.766212030000000, 0.455429220000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 4 coordinates: [ 0.766212030000000, 0.125173880000000, 0.955429220000000 ] mass: 138.905470 reduced_to: 4 - symbol: La # 5 coordinates: [ 0.358961850000000, 0.233787970000000, 0.955429220000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 6 coordinates: [ 0.125173880000000, 0.358961850000000, 0.455429220000000 ] mass: 138.905470 reduced_to: 6 - symbol: Ag # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.410985650000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.910985650000000 ] mass: 107.868200 reduced_to: 8 - symbol: Ge # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.538469340000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.038469340000000 ] mass: 72.640000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.661181010000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.161181010000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.266722550000000, 0.174002700000000, 0.442087920000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.520387060000000, 0.107110610000000, 0.691437520000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.586723550000000, 0.479612940000000, 0.691437520000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.479612940000000, 0.892889390000000, 0.191437520000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.733277450000000, 0.825997300000000, 0.942087920000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.092719850000000, 0.266722550000000, 0.942087920000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.892889390000000, 0.413276450000000, 0.691437520000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.174002700000000, 0.907280150000000, 0.942087920000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.413276450000000, 0.520387060000000, 0.191437520000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.907280150000000, 0.733277450000000, 0.442087920000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.825997300000000, 0.092719850000000, 0.442087920000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.107110610000000, 0.586723550000000, 0.191437520000000 ] mass: 32.065000 reduced_to: 24supercell: lattice: - [ 10.318488029999999, -0.000000030000000, 0.000000000000000 ] # a - [ -5.159244000000000, 8.936072780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.601850620000000 ] # c points: - symbol: La # 1 coordinates: [ 0.874826120000000, 0.641038150000000, 0.477714610000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.874826120000000, 0.641038150000000, 0.977714610000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 3 coordinates: [ 0.233787970000000, 0.874826120000000, 0.227714610000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 4 coordinates: [ 0.233787970000000, 0.874826120000000, 0.727714610000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 5 coordinates: [ 0.641038150000000, 0.766212030000000, 0.227714610000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 6 coordinates: [ 0.641038150000000, 0.766212030000000, 0.727714610000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 7 coordinates: [ 0.766212030000000, 0.125173880000000, 0.477714610000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 8 coordinates: [ 0.766212030000000, 0.125173880000000, 0.977714610000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 9 coordinates: [ 0.358961850000000, 0.233787970000000, 0.477714610000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 10 coordinates: [ 0.358961850000000, 0.233787970000000, 0.977714610000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 11 coordinates: [ 0.125173880000000, 0.358961850000000, 0.227714610000000 ] mass: 138.905470 reduced_to: 11 - symbol: La # 12 coordinates: [ 0.125173880000000, 0.358961850000000, 0.727714610000000 ] mass: 138.905470 reduced_to: 11 - symbol: Ag # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.205492825000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.705492825000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.455492825000000 ] mass: 107.868200 reduced_to: 15 - symbol: Ag # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.955492825000000 ] mass: 107.868200 reduced_to: 15 - symbol: Ge # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.269234670000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.769234670000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.019234670000000 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.519234670000000 ] mass: 72.640000 reduced_to: 19 - symbol: S # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.330590505000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.830590505000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.080590505000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.580590505000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 25 coordinates: [ 0.266722550000000, 0.174002700000000, 0.221043960000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.266722550000000, 0.174002700000000, 0.721043960000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.520387060000000, 0.107110610000000, 0.345718760000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.520387060000000, 0.107110610000000, 0.845718760000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 29 coordinates: [ 0.586723550000000, 0.479612940000000, 0.345718760000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.586723550000000, 0.479612940000000, 0.845718760000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.479612940000000, 0.892889390000000, 0.095718760000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.479612940000000, 0.892889390000000, 0.595718760000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 33 coordinates: [ 0.733277450000000, 0.825997300000000, 0.471043960000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.733277450000000, 0.825997300000000, 0.971043960000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.092719850000000, 0.266722550000000, 0.471043960000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.092719850000000, 0.266722550000000, 0.971043960000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 37 coordinates: [ 0.892889390000000, 0.413276450000000, 0.345718760000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.892889390000000, 0.413276450000000, 0.845718760000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.174002700000000, 0.907280150000000, 0.471043960000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.174002700000000, 0.907280150000000, 0.971043960000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 41 coordinates: [ 0.413276450000000, 0.520387060000000, 0.095718760000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.413276450000000, 0.520387060000000, 0.595718760000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.907280150000000, 0.733277450000000, 0.221043960000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.907280150000000, 0.733277450000000, 0.721043960000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 45 coordinates: [ 0.825997300000000, 0.092719850000000, 0.221043960000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.825997300000000, 0.092719850000000, 0.721043960000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.107110610000000, 0.586723550000000, 0.095718760000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.107110610000000, 0.586723550000000, 0.595718760000000 ] mass: 32.065000 reduced_to: 47born_effective_charge:- # 1 (La) - [ 3.587719200000000, -0.111808440000000, 0.444654190000000 ] - [ -0.017994320000000, 4.828212730000000, 0.603351830000000 ] - [ 0.251177760000000, 0.076740390000000, 4.056123480000000 ]- # 2 (La) - [ 4.574295591396333, -0.551605826502904, -0.300190916865472 ] - [ -0.457791703844556, 3.841636338603666, 0.686757738694798 ] - [ 0.059129752514034, 0.255896516165134, 4.056123480000000 ]- # 3 (La) - [ 4.461883103776586, 0.522693084230745, 0.744845106865472 ] - [ 0.616507206041933, 3.954048826223413, -0.083405908694798 ] - [ 0.192048007485966, -0.179156126165134, 4.056123480000000 ]- # 4 (La) - [ 4.574295591396333, -0.551605826502904, 0.300190916865472 ] - [ -0.457791703844556, 3.841636338603666, -0.686757738694798 ] - [ -0.059129752514034, -0.255896516165134, 4.056123480000000 ]- # 5 (La) - [ 4.461883103776586, 0.522693084230745, -0.744845106865472 ] - [ 0.616507206041933, 3.954048826223413, 0.083405908694798 ] - [ -0.192048007485966, 0.179156126165134, 4.056123480000000 ]- # 6 (La) - [ 3.587719200000000, -0.111808440000000, -0.444654190000000 ] - [ -0.017994320000000, 4.828212730000000, -0.603351830000000 ] - [ -0.251177760000000, -0.076740390000000, 4.056123480000000 ]- # 7 (Ag) - [ 0.380010000000000, -0.015880160000000, 0.000000000000000 ] - [ 0.015880170000000, 0.380010000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.635029330000000 ]- # 8 (Ag) - [ 0.380010004363052, -0.015880167489430, 0.000000000000000 ] - [ 0.015880162510570, 0.380009995636948, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.635029330000000 ]- # 9 (Ge) - [ 2.803533670000000, 0.178067620000000, 0.000000000000000 ] - [ -0.178067620000000, 2.803533670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.326349290000000 ]- # 10 (Ge) - [ 2.803533669630808, 0.178067619881473, 0.000000000000000 ] - [ -0.178067620118526, 2.803533670369193, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.326349290000000 ]- # 11 (S) - [ -1.912063430000000, -0.039569130000000, 0.000000000000000 ] - [ 0.039569130000000, -1.912063430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.509152120000000 ]- # 12 (S) - [ -1.912063429917960, -0.039569129973662, 0.000000000000000 ] - [ 0.039569130026338, -1.912063430082040, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.509152120000000 ]- # 13 (S) - [ -2.094637690000000, 0.695922880000000, 0.059447380000000 ] - [ 0.560773330000000, -2.330892160000000, 0.138104860000000 ] - [ 0.146858950000000, 0.034709090000000, -2.778874240000000 ]- # 14 (S) - [ -2.450629900000000, -0.279788840000000, -0.297599410000000 ] - [ -0.156707860000000, -2.387425670000000, -0.077373630000000 ] - [ -0.274464250000000, -0.157631610000000, -1.761324740000000 ]- # 15 (S) - [ -2.214218111966690, 0.020215450295871, 0.081792176135878 ] - [ 0.143296430717458, -2.623837458033309, 0.296415464060441 ] - [ 0.000719146044751, 0.316508818161548, -1.761324740000000 ]- # 16 (S) - [ -2.450629900000000, -0.279788840000000, 0.297599410000000 ] - [ -0.156707860000000, -2.387425670000000, 0.077373630000000 ] - [ 0.274464250000000, 0.157631610000000, -1.761324740000000 ]- # 17 (S) - [ -2.094637690000000, 0.695922880000000, -0.059447380000000 ] - [ 0.560773330000000, -2.330892160000000, -0.138104860000000 ] - [ -0.146858950000000, -0.034709090000000, -2.778874240000000 ]- # 18 (S) - [ -2.815993963958817, -0.144298090349180, -0.089878627114609 ] - [ -0.279447641675503, -1.609535886041182, 0.120535371107779 ] - [ 0.043370521169462, 0.144538126543839, -2.778874240000000 ]- # 19 (S) - [ -2.592235342806444, 0.074951919712543, 0.215807233864122 ] - [ 0.198032899176017, -2.245820227193556, -0.219041834060441 ] - [ 0.273745103955249, -0.158877208161548, -1.761324740000000 ]- # 20 (S) - [ -1.727663121290292, -0.348900464662351, 0.149326007114609 ] - [ -0.484050013205236, -2.697866728709708, 0.017569488892221 ] - [ 0.103488428830538, -0.109829036543839, -2.778874240000000 ]- # 21 (S) - [ -2.214218111966690, 0.020215450295871, -0.081792176135878 ] - [ 0.143296430717458, -2.623837458033309, -0.296415464060441 ] - [ -0.000719146044751, -0.316508818161548, -1.761324740000000 ]- # 22 (S) - [ -2.815993963958817, -0.144298090349180, 0.089878627114609 ] - [ -0.279447641675503, -1.609535886041182, -0.120535371107779 ] - [ -0.043370521169462, -0.144538126543839, -2.778874240000000 ]- # 23 (S) - [ -1.727663121290292, -0.348900464662351, -0.149326007114609 ] - [ -0.484050013205236, -2.697866728709708, -0.017569488892221 ] - [ -0.103488428830538, 0.109829036543839, -2.778874240000000 ]- # 24 (S) - [ -2.592235342806444, 0.074951919712543, -0.215807233864122 ] - [ 0.198032899176017, -2.245820227193556, 0.219041834060441 ] - [ -0.273745103955249, 0.158877208161548, -1.761324740000000 ]dielectric_constant: - [ 7.876231720000000, 0.000027900000000, 0.000000000000000 ] - [ -0.000027900000000, 7.876231720000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.785815330000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000290740, 0.0000000000000000 ] forces: - [ -0.0634957200000000, 0.0077099800000000, -0.0017691200000000 ] - [ -0.0001651600000000, 0.0007353200000000, 0.0000879600000000 ] - [ 0.0006942400000000, 0.0021412600000000, -0.0056735600000000 ] - [ -0.0009000000000000, 0.0029080600000000, 0.0051580700000000 ] - [ 0.0035359200000000, -0.0003263500000000, 0.0064401900000000 ] - [ 0.0038480300000000, -0.0003066900000000, -0.0061514000000000 ] - [ 0.0028920700000000, -0.0059159000000000, 0.0013527900000000 ] - [ 0.0005725000000000, 0.0002331500000000, 0.0000484300000000 ] - [ 0.0020056600000000, 0.0053999500000000, -0.0012730400000000 ] - [ -0.0001156700000000, -0.0006368900000000, 0.0004017000000000 ] - [ 0.0018122100000000, -0.0016338600000000, -0.0004114100000000 ] - [ 0.0018246600000000, -0.0040312300000000, 0.0020705800000000 ] - [ 0.0001480700000000, 0.0000550700000000, -0.0010693200000000 ] - 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