# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ea8a5b0d-802b-468f-bf8a-214b844e7571/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 Dy3CuGeSe7 / P6_3 (173) / materials id 505558](https://mdr.nims.go.jp/datasets/c794acd3-9d3a-46fe-8b29-712da4a4ae04) ## 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: - [ 10.183217259999999, -0.000000070000000, 0.000000000000000 ] # a - [ -5.091608570000000, 8.818924870000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.952856760000000 ] # c points: - symbol: Dy # 1 coordinates: [ 0.222005060000000, 0.355499880000000, 0.423022880000000 ] mass: 162.500000 - symbol: Dy # 2 coordinates: [ 0.866505170000000, 0.222005060000000, 0.923022880000000 ] mass: 162.500000 - symbol: Dy # 3 coordinates: [ 0.355499880000000, 0.133494830000000, 0.923022880000000 ] mass: 162.500000 - symbol: Dy # 4 coordinates: [ 0.644500120000000, 0.866505170000000, 0.423022880000000 ] mass: 162.500000 - symbol: Dy # 5 coordinates: [ 0.133494830000000, 0.777994940000000, 0.423022880000000 ] mass: 162.500000 - symbol: Dy # 6 coordinates: [ 0.777994940000000, 0.644500120000000, 0.923022880000000 ] mass: 162.500000 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.464533360000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.964533360000000 ] mass: 63.546000 - symbol: Ge # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.340611730000000 ] mass: 72.640000 - symbol: Ge # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.840611730000000 ] mass: 72.640000 - symbol: Se # 11 coordinates: [ 0.263048260000000, 0.100945880000000, 0.448782160000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.162102360000000, 0.263048260000000, 0.948782160000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.100945880000000, 0.837897640000000, 0.948782160000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.899054120000000, 0.162102360000000, 0.448782160000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.837897640000000, 0.736951740000000, 0.448782160000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.736951740000000, 0.899054120000000, 0.948782160000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.515736120000000, 0.425013780000000, 0.172916160000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.090722330000000, 0.515736120000000, 0.672916160000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.425013780000000, 0.909277670000000, 0.672916160000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.574986220000000, 0.090722330000000, 0.172916160000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.909277670000000, 0.484263880000000, 0.172916160000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.484263880000000, 0.574986220000000, 0.672916160000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.232011270000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.732011270000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.098200792385798, 0.056696253053840, 0.000000000000000 ] # a* - [ 0.000000000779466, 0.113392507443908, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.167986571879146 ] # c*unit_cell: lattice: - [ 10.183217259999999, -0.000000070000000, 0.000000000000000 ] # a - [ -5.091608570000000, 8.818924870000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.952856760000000 ] # c points: - symbol: Dy # 1 coordinates: [ 0.222005060000000, 0.355499880000000, 0.423022880000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 2 coordinates: [ 0.866505170000000, 0.222005060000000, 0.923022880000000 ] mass: 162.500000 reduced_to: 2 - symbol: Dy # 3 coordinates: [ 0.355499880000000, 0.133494830000000, 0.923022880000000 ] mass: 162.500000 reduced_to: 3 - symbol: Dy # 4 coordinates: [ 0.644500120000000, 0.866505170000000, 0.423022880000000 ] mass: 162.500000 reduced_to: 4 - symbol: Dy # 5 coordinates: [ 0.133494830000000, 0.777994940000000, 0.423022880000000 ] mass: 162.500000 reduced_to: 5 - symbol: Dy # 6 coordinates: [ 0.777994940000000, 0.644500120000000, 0.923022880000000 ] mass: 162.500000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.464533360000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.964533360000000 ] mass: 63.546000 reduced_to: 8 - symbol: Ge # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.340611730000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.840611730000000 ] mass: 72.640000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.263048260000000, 0.100945880000000, 0.448782160000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.162102360000000, 0.263048260000000, 0.948782160000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.100945880000000, 0.837897640000000, 0.948782160000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.899054120000000, 0.162102360000000, 0.448782160000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.837897640000000, 0.736951740000000, 0.448782160000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.736951740000000, 0.899054120000000, 0.948782160000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.515736120000000, 0.425013780000000, 0.172916160000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.090722330000000, 0.515736120000000, 0.672916160000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.425013780000000, 0.909277670000000, 0.672916160000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.574986220000000, 0.090722330000000, 0.172916160000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.909277670000000, 0.484263880000000, 0.172916160000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.484263880000000, 0.574986220000000, 0.672916160000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.232011270000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.732011270000000 ] mass: 78.960000 reduced_to: 24supercell: lattice: - [ 10.183217259999999, -0.000000070000000, 0.000000000000000 ] # a - [ -5.091608570000000, 8.818924870000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.905713520000001 ] # c points: - symbol: Dy # 1 coordinates: [ 0.222005060000000, 0.355499880000000, 0.211511440000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 2 coordinates: [ 0.222005060000000, 0.355499880000000, 0.711511440000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 3 coordinates: [ 0.866505170000000, 0.222005060000000, 0.461511440000000 ] mass: 162.500000 reduced_to: 3 - symbol: Dy # 4 coordinates: [ 0.866505170000000, 0.222005060000000, 0.961511440000000 ] mass: 162.500000 reduced_to: 3 - symbol: Dy # 5 coordinates: [ 0.355499880000000, 0.133494830000000, 0.461511440000000 ] mass: 162.500000 reduced_to: 5 - symbol: Dy # 6 coordinates: [ 0.355499880000000, 0.133494830000000, 0.961511440000000 ] mass: 162.500000 reduced_to: 5 - symbol: Dy # 7 coordinates: [ 0.644500120000000, 0.866505170000000, 0.211511440000000 ] mass: 162.500000 reduced_to: 7 - symbol: Dy # 8 coordinates: [ 0.644500120000000, 0.866505170000000, 0.711511440000000 ] mass: 162.500000 reduced_to: 7 - symbol: Dy # 9 coordinates: [ 0.133494830000000, 0.777994940000000, 0.211511440000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 10 coordinates: [ 0.133494830000000, 0.777994940000000, 0.711511440000000 ] mass: 162.500000 reduced_to: 9 - symbol: Dy # 11 coordinates: [ 0.777994940000000, 0.644500120000000, 0.461511440000000 ] mass: 162.500000 reduced_to: 11 - symbol: Dy # 12 coordinates: [ 0.777994940000000, 0.644500120000000, 0.961511440000000 ] mass: 162.500000 reduced_to: 11 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.232266680000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.732266680000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.482266680000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.982266680000000 ] mass: 63.546000 reduced_to: 15 - symbol: Ge # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.170305865000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.670305865000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.420305865000000 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.920305865000000 ] mass: 72.640000 reduced_to: 19 - symbol: Se # 21 coordinates: [ 0.263048260000000, 0.100945880000000, 0.224391080000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.263048260000000, 0.100945880000000, 0.724391080000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.162102360000000, 0.263048260000000, 0.474391080000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.162102360000000, 0.263048260000000, 0.974391080000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 25 coordinates: [ 0.100945880000000, 0.837897640000000, 0.474391080000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.100945880000000, 0.837897640000000, 0.974391080000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.899054120000000, 0.162102360000000, 0.224391080000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.899054120000000, 0.162102360000000, 0.724391080000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 29 coordinates: [ 0.837897640000000, 0.736951740000000, 0.224391080000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.837897640000000, 0.736951740000000, 0.724391080000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.736951740000000, 0.899054120000000, 0.474391080000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.736951740000000, 0.899054120000000, 0.974391080000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 33 coordinates: [ 0.515736120000000, 0.425013780000000, 0.086458080000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.515736120000000, 0.425013780000000, 0.586458080000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.090722330000000, 0.515736120000000, 0.336458080000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 36 coordinates: [ 0.090722330000000, 0.515736120000000, 0.836458080000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 37 coordinates: [ 0.425013780000000, 0.909277670000000, 0.336458080000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.425013780000000, 0.909277670000000, 0.836458080000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.574986220000000, 0.090722330000000, 0.086458080000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 40 coordinates: [ 0.574986220000000, 0.090722330000000, 0.586458080000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 41 coordinates: [ 0.909277670000000, 0.484263880000000, 0.086458080000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.909277670000000, 0.484263880000000, 0.586458080000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.484263880000000, 0.574986220000000, 0.336458080000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.484263880000000, 0.574986220000000, 0.836458080000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 45 coordinates: [ 0.333333330000000, 0.666666670000000, 0.116005635000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.333333330000000, 0.666666670000000, 0.616005635000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.666666670000000, 0.333333330000000, 0.366005635000000 ] mass: 78.960000 reduced_to: 47 - symbol: Se # 48 coordinates: [ 0.666666670000000, 0.333333330000000, 0.866005635000000 ] mass: 78.960000 reduced_to: 47born_effective_charge:- # 1 (Dy) - [ 3.468546240000000, 0.131175280000000, -0.391991320000000 ] - [ -0.036723110000000, 4.900326100000000, 0.566956410000000 ] - [ -0.209388720000000, -0.052394230000000, 3.737120860000000 ]- # 2 (Dy) - [ 4.501482145623432, -0.559642712978289, -0.686994313676488 ] - [ -0.727541103524502, 3.867390194376568, -0.055996236387608 ] - [ -0.059319625772768, -0.207533065698300, 3.737120860000000 ]- # 3 (Dy) - [ 4.583280124358811, 0.680315017771699, 0.295002993676488 ] - [ 0.512416628478862, 3.785592215641189, 0.622952646387608 ] - [ -0.150069094227232, 0.155138835698300, 3.737120860000000 ]- # 4 (Dy) - [ 4.583280124358811, 0.680315017771699, -0.295002993676488 ] - [ 0.512416628478862, 3.785592215641189, -0.622952646387608 ] - [ 0.150069094227232, -0.155138835698300, 3.737120860000000 ]- # 5 (Dy) - [ 4.501482145623432, -0.559642712978289, 0.686994313676488 ] - [ -0.727541103524502, 3.867390194376568, 0.055996236387608 ] - [ 0.059319625772768, 0.207533065698300, 3.737120860000000 ]- # 6 (Dy) - [ 3.468546240000000, 0.131175280000000, 0.391991320000000 ] - [ -0.036723110000000, 4.900326100000000, -0.566956410000000 ] - [ 0.209388720000000, 0.052394230000000, 3.737120860000000 ]- # 7 (Cu) - [ 0.328613990000000, 0.039388050000000, 0.000000000000000 ] - [ -0.039388050000000, 0.328613990000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.293324880000000 ]- # 8 (Cu) - [ 0.328613990012916, 0.039388049968009, 0.000000000000000 ] - [ -0.039388050031991, 0.328613989987084, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.293324880000000 ]- # 9 (Ge) - [ 2.549610160000000, -0.177449520000000, 0.000000000000000 ] - [ 0.177449520000000, 2.549610160000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.005436090000000 ]- # 10 (Ge) - [ 2.549610159941811, -0.177449519855876, 0.000000000000000 ] - [ 0.177449520144124, 2.549610160058188, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.005436090000000 ]- # 11 (Se) - [ -1.816006570000000, 0.431023350000000, -0.208003180000000 ] - [ 0.625026960000000, -2.774435650000000, -0.034033390000000 ] - [ -0.155524890000000, -0.131959030000000, -2.514850790000000 ]- # 12 (Se) - [ -2.992111578014890, 0.053997583341534, -0.074527809710557 ] - [ 0.248001192798092, -1.598330641985110, -0.197152733036074 ] - [ 0.036517427305476, -0.200668020601391, -2.514850790000000 ]- # 13 (Se) - [ -2.077545181964592, -0.776026347301208, -0.133475370289444 ] - [ -0.582022738546971, -2.512897038035408, 0.163119343036074 ] - [ -0.192042317305476, 0.068708990601391, -2.514850790000000 ]- # 14 (Se) - [ -2.077545181964592, -0.776026347301208, 0.133475370289444 ] - [ -0.582022738546971, -2.512897038035408, -0.163119343036074 ] - [ 0.192042317305476, -0.068708990601391, -2.514850790000000 ]- # 15 (Se) - [ -2.992111578014890, 0.053997583341534, 0.074527809710557 ] - [ 0.248001192798092, -1.598330641985110, 0.197152733036074 ] - [ -0.036517427305476, 0.200668020601391, -2.514850790000000 ]- # 16 (Se) - [ -1.816006570000000, 0.431023350000000, 0.208003180000000 ] - [ 0.625026960000000, -2.774435650000000, 0.034033390000000 ] - [ 0.155524890000000, 0.131959030000000, -2.514850790000000 ]- # 17 (Se) - [ -2.383992390000000, -0.056162050000000, 0.465081670000000 ] - [ -0.092452780000000, -2.022364690000000, -0.015178540000000 ] - [ 0.529930840000000, -0.028463370000000, -1.639605850000000 ]- # 18 (Se) - [ -2.048419505930235, -0.101290314969652, 0.245685836254173 ] - [ -0.137581044967530, -2.357937574069765, 0.395183271257110 ] - [ 0.289615421477302, 0.444701884457273, -1.639605850000000 ]- # 19 (Se) - [ -2.177123724073602, 0.211888459792517, 0.219395833745827 ] - [ 0.175597730090145, -2.229233355926397, -0.410361811257110 ] - [ 0.240315418522697, -0.473165254457273, -1.639605850000000 ]- # 20 (Se) - [ -2.177123724073602, 0.211888459792517, -0.219395833745827 ] - [ 0.175597730090145, -2.229233355926397, 0.410361811257110 ] - [ -0.240315418522697, 0.473165254457273, -1.639605850000000 ]- # 21 (Se) - [ -2.048419505930235, -0.101290314969652, -0.245685836254173 ] - [ -0.137581044967530, -2.357937574069765, -0.395183271257110 ] - [ -0.289615421477302, -0.444701884457273, -1.639605850000000 ]- # 22 (Se) - [ -2.383992390000000, -0.056162050000000, -0.465081670000000 ] - [ -0.092452780000000, -2.022364690000000, 0.015178540000000 ] - [ -0.529930840000000, 0.028463370000000, -1.639605850000000 ]- # 23 (Se) - [ -1.936333700000000, 0.122783190000000, 0.000000000000000 ] - [ -0.122783180000000, -1.936333700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.046753630000000 ]- # 24 (Se) - [ -1.936333695629611, 0.122783182400276, 0.000000000000000 ] - [ -0.122783187599724, -1.936333704370389, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.046753630000000 ]dielectric_constant: - [ 10.938961400000000, -0.000146300000000, 0.000000000000000 ] - [ 0.000146300000000, 10.938961409999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 10.798555609999999 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000687406, 0.0000000000000000 ] forces: - [ -0.0631132500000000, -0.0009564900000000, 0.0046309700000000 ] - [ -0.0011080000000000, -0.0008681900000000, 0.0038864500000000 ] - [ 0.0006088800000000, -0.0019203600000000, -0.0007791200000000 ] - [ 0.0010023700000000, -0.0017818300000000, 0.0075845100000000 ] - [ -0.0008101000000000, 0.0007244000000000, 0.0078587700000000 ] - [ -0.0025825700000000, 0.0000789300000000, 0.0001812000000000 ] - [ 0.0031598400000000, 0.0034032500000000, 0.0024785800000000 ] - [ 0.0013668400000000, -0.0018444800000000, 0.0038854300000000 ] - [ 0.0018889700000000, -0.0026608600000000, 0.0046848400000000 ] - [ 0.0004728900000000, 0.0023656400000000, 0.0033314100000000 ] - [ 0.0029485900000000, 0.0009141400000000, 0.0036149300000000 ] - [ 0.0029620400000000, 0.0030105300000000, 0.0026689900000000 ] - [ -0.0027077600000000, 0.0018638300000000, -0.0000520400000000 ] - 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