# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7bfaa53b-1a07-4db8-a135-3799cab3ae42/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 La3AgSnSe7 / P6_3 (173) / materials id 17155](https://mdr.nims.go.jp/datasets/9f1690f1-7d75-4ffb-8990-e185d977f807) ## 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: - [ 10.740787620000001, -0.000000010000000, 0.000000000000000 ] # a - [ -5.370393810000000, 9.301794940000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.176181950000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.792195030000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.292195030000000 ] mass: 78.960000 - symbol: Se # 3 coordinates: [ 0.897511230000000, 0.167632950000000, 0.598536910000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.729878280000000, 0.897511230000000, 0.098536910000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.167632950000000, 0.270121720000000, 0.098536910000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.832367050000000, 0.729878280000000, 0.598536910000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.270121720000000, 0.102488770000000, 0.598536910000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.102488770000000, 0.832367050000000, 0.098536910000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.487727270000000, 0.573358390000000, 0.367453040000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.914368890000000, 0.487727270000000, 0.867453040000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.512272730000000, 0.426641610000000, 0.867453040000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.085631110000000, 0.512272730000000, 0.367453040000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.426641610000000, 0.914368890000000, 0.367453040000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.573358390000000, 0.085631110000000, 0.867453040000000 ] mass: 78.960000 - symbol: Ag # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.567570010000000 ] mass: 107.868200 - symbol: Ag # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.067570010000000 ] mass: 107.868200 - symbol: Sn # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.196209850000000 ] mass: 118.710000 - symbol: Sn # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.696209850000000 ] mass: 118.710000 - symbol: La # 19 coordinates: [ 0.643224860000000, 0.866938930000000, 0.614771750000000 ] mass: 138.905470 - symbol: La # 20 coordinates: [ 0.776285930000000, 0.643224860000000, 0.114771750000000 ] mass: 138.905470 - symbol: La # 21 coordinates: [ 0.866938930000000, 0.223714070000000, 0.114771750000000 ] mass: 138.905470 - symbol: La # 22 coordinates: [ 0.133061070000000, 0.776285930000000, 0.614771750000000 ] mass: 138.905470 - symbol: La # 23 coordinates: [ 0.223714070000000, 0.356775140000000, 0.614771750000000 ] mass: 138.905470 - symbol: La # 24 coordinates: [ 0.356775140000000, 0.133061070000000, 0.114771750000000 ] mass: 138.905470 reciprocal_lattice: # without 2pi - [ 0.093103041966445, 0.053753066316120, 0.000000000000000 ] # a* - [ 0.000000000100091, 0.107506132632239, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.161912328376271 ] # c*unit_cell: lattice: - [ 10.740787620000001, -0.000000010000000, 0.000000000000000 ] # a - [ -5.370393810000000, 9.301794940000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.176181950000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.792195030000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.292195030000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.897511230000000, 0.167632950000000, 0.598536910000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.729878280000000, 0.897511230000000, 0.098536910000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.167632950000000, 0.270121720000000, 0.098536910000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.832367050000000, 0.729878280000000, 0.598536910000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.270121720000000, 0.102488770000000, 0.598536910000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.102488770000000, 0.832367050000000, 0.098536910000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.487727270000000, 0.573358390000000, 0.367453040000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.914368890000000, 0.487727270000000, 0.867453040000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.512272730000000, 0.426641610000000, 0.867453040000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.085631110000000, 0.512272730000000, 0.367453040000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.426641610000000, 0.914368890000000, 0.367453040000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.573358390000000, 0.085631110000000, 0.867453040000000 ] mass: 78.960000 reduced_to: 14 - symbol: Ag # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.567570010000000 ] mass: 107.868200 reduced_to: 15 - symbol: Ag # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.067570010000000 ] mass: 107.868200 reduced_to: 16 - symbol: Sn # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.196209850000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.696209850000000 ] mass: 118.710000 reduced_to: 18 - symbol: La # 19 coordinates: [ 0.643224860000000, 0.866938930000000, 0.614771750000000 ] mass: 138.905470 reduced_to: 19 - symbol: La # 20 coordinates: [ 0.776285930000000, 0.643224860000000, 0.114771750000000 ] mass: 138.905470 reduced_to: 20 - symbol: La # 21 coordinates: [ 0.866938930000000, 0.223714070000000, 0.114771750000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 22 coordinates: [ 0.133061070000000, 0.776285930000000, 0.614771750000000 ] mass: 138.905470 reduced_to: 22 - symbol: La # 23 coordinates: [ 0.223714070000000, 0.356775140000000, 0.614771750000000 ] mass: 138.905470 reduced_to: 23 - symbol: La # 24 coordinates: [ 0.356775140000000, 0.133061070000000, 0.114771750000000 ] mass: 138.905470 reduced_to: 24supercell: lattice: - [ 10.740787620000001, -0.000000010000000, 0.000000000000000 ] # a - [ -5.370393810000000, 9.301794940000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.352363900000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.396097515000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.896097515000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.146097515000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.646097515000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 5 coordinates: [ 0.897511230000000, 0.167632950000000, 0.299268455000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.897511230000000, 0.167632950000000, 0.799268455000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 7 coordinates: [ 0.729878280000000, 0.897511230000000, 0.049268455000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.729878280000000, 0.897511230000000, 0.549268455000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 9 coordinates: [ 0.167632950000000, 0.270121720000000, 0.049268455000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.167632950000000, 0.270121720000000, 0.549268455000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 11 coordinates: [ 0.832367050000000, 0.729878280000000, 0.299268455000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.832367050000000, 0.729878280000000, 0.799268455000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 13 coordinates: [ 0.270121720000000, 0.102488770000000, 0.299268455000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.270121720000000, 0.102488770000000, 0.799268455000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 15 coordinates: [ 0.102488770000000, 0.832367050000000, 0.049268455000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.102488770000000, 0.832367050000000, 0.549268455000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 17 coordinates: [ 0.487727270000000, 0.573358390000000, 0.183726520000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.487727270000000, 0.573358390000000, 0.683726520000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.914368890000000, 0.487727270000000, 0.433726520000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.914368890000000, 0.487727270000000, 0.933726520000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 21 coordinates: [ 0.512272730000000, 0.426641610000000, 0.433726520000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.512272730000000, 0.426641610000000, 0.933726520000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.085631110000000, 0.512272730000000, 0.183726520000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.085631110000000, 0.512272730000000, 0.683726520000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 25 coordinates: [ 0.426641610000000, 0.914368890000000, 0.183726520000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.426641610000000, 0.914368890000000, 0.683726520000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.573358390000000, 0.085631110000000, 0.433726520000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.573358390000000, 0.085631110000000, 0.933726520000000 ] mass: 78.960000 reduced_to: 27 - symbol: Ag # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.283785005000000 ] mass: 107.868200 reduced_to: 29 - symbol: Ag # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.783785005000000 ] mass: 107.868200 reduced_to: 29 - symbol: Ag # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.033785005000000 ] mass: 107.868200 reduced_to: 31 - symbol: Ag # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.533785005000000 ] mass: 107.868200 reduced_to: 31 - symbol: Sn # 33 coordinates: [ 0.333333330000000, 0.666666670000000, 0.098104925000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.598104925000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 35 coordinates: [ 0.666666670000000, 0.333333330000000, 0.348104925000000 ] mass: 118.710000 reduced_to: 35 - symbol: Sn # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.848104925000000 ] mass: 118.710000 reduced_to: 35 - symbol: La # 37 coordinates: [ 0.643224860000000, 0.866938930000000, 0.307385875000000 ] mass: 138.905470 reduced_to: 37 - symbol: La # 38 coordinates: [ 0.643224860000000, 0.866938930000000, 0.807385875000000 ] mass: 138.905470 reduced_to: 37 - symbol: La # 39 coordinates: [ 0.776285930000000, 0.643224860000000, 0.057385875000000 ] mass: 138.905470 reduced_to: 39 - symbol: La # 40 coordinates: [ 0.776285930000000, 0.643224860000000, 0.557385875000000 ] mass: 138.905470 reduced_to: 39 - symbol: La # 41 coordinates: [ 0.866938930000000, 0.223714070000000, 0.057385875000000 ] mass: 138.905470 reduced_to: 41 - symbol: La # 42 coordinates: [ 0.866938930000000, 0.223714070000000, 0.557385875000000 ] mass: 138.905470 reduced_to: 41 - symbol: La # 43 coordinates: [ 0.133061070000000, 0.776285930000000, 0.307385875000000 ] mass: 138.905470 reduced_to: 43 - symbol: La # 44 coordinates: [ 0.133061070000000, 0.776285930000000, 0.807385875000000 ] mass: 138.905470 reduced_to: 43 - symbol: La # 45 coordinates: [ 0.223714070000000, 0.356775140000000, 0.307385875000000 ] mass: 138.905470 reduced_to: 45 - symbol: La # 46 coordinates: [ 0.223714070000000, 0.356775140000000, 0.807385875000000 ] mass: 138.905470 reduced_to: 45 - symbol: La # 47 coordinates: [ 0.356775140000000, 0.133061070000000, 0.057385875000000 ] mass: 138.905470 reduced_to: 47 - symbol: La # 48 coordinates: [ 0.356775140000000, 0.133061070000000, 0.557385875000000 ] mass: 138.905470 reduced_to: 47born_effective_charge:- # 1 (Se) - [ -2.032840620000000, 0.095098080000000, 0.000000000000000 ] - [ -0.095098080000000, -2.032840620000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.396251070000000 ]- # 2 (Se) - [ -2.032840620127732, 0.095098079914529, 0.000000000000000 ] - [ -0.095098080085471, -2.032840619872268, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.396251070000000 ]- # 3 (Se) - [ -2.160316890000000, -0.766794060000000, -0.080667760000000 ] - [ -0.566969230000000, -2.595575440000000, 0.165417810000000 ] - [ -0.180826590000000, 0.037688950000000, -2.687978220000000 ]- # 4 (Se) - [ -1.909224356467578, 0.422000887878812, -0.183589905754599 ] - [ 0.621825718492926, -2.846667973532422, 0.012848575435932 ] - [ -0.123052882998174, -0.137755945579671, -2.687978220000000 ]- # 5 (Se) - [ -3.064297248253358, 0.045055927624195, 0.102922145754599 ] - [ 0.244880756041020, -1.691595081746643, 0.152569234564068 ] - [ -0.057773707001826, 0.175444895579671, -2.687978220000000 ]- # 6 (Se) - [ -3.064297248253358, 0.045055927624195, -0.102922145754599 ] - [ 0.244880756041020, -1.691595081746643, -0.152569234564068 ] - [ 0.057773707001826, -0.175444895579671, -2.687978220000000 ]- # 7 (Se) - [ -1.909224356467578, 0.422000887878812, 0.183589905754599 ] - [ 0.621825718492926, -2.846667973532422, -0.012848575435932 ] - [ 0.123052882998174, 0.137755945579671, -2.687978220000000 ]- # 8 (Se) - [ -2.160316890000000, -0.766794060000000, 0.080667760000000 ] - [ -0.566969230000000, -2.595575440000000, -0.165417810000000 ] - [ 0.180826590000000, -0.037688950000000, -2.687978220000000 ]- # 9 (Se) - [ -2.504946400000000, -0.118809450000000, 0.559919320000000 ] - [ -0.160598740000000, -2.302369750000000, 0.019758090000000 ] - [ 0.661666740000000, -0.040979920000000, -1.767822610000000 ]- # 10 (Se) - [ -2.232026617247581, 0.003028429696533, 0.262848652582256 ] - [ -0.038760859780252, -2.575289532752419, 0.494783400203669 ] - [ 0.366323021233742, 0.552530245610868, -1.767822610000000 ]- # 11 (Se) - [ -2.504946400000000, -0.118809450000000, -0.559919320000000 ] - [ -0.160598740000000, -2.302369750000000, -0.019758090000000 ] - [ -0.661666740000000, 0.040979920000000, -1.767822610000000 ]- # 12 (Se) - [ -2.232026617247581, 0.003028429696533, -0.262848652582256 ] - [ -0.038760859780252, -2.575289532752419, -0.494783400203669 ] - [ -0.366323021233742, -0.552530245610868, -1.767822610000000 ]- # 13 (Se) - [ -2.474001207810780, 0.178464954990859, -0.297070667417744 ] - [ 0.136675665085131, -2.333314942189221, 0.475025310203669 ] - [ -0.295343718766257, 0.593510165610868, -1.767822610000000 ]- # 14 (Se) - [ -2.474001207810780, 0.178464954990859, 0.297070667417744 ] - [ 0.136675665085131, -2.333314942189221, -0.475025310203669 ] - [ 0.295343718766257, -0.593510165610868, -1.767822610000000 ]- # 15 (Ag) - [ 0.547941910000000, 0.043765010000000, 0.000000000000000 ] - [ -0.043765010000000, 0.547941910000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.606364300000000 ]- # 16 (Ag) - [ 0.547941909941217, 0.043765009960666, 0.000000000000000 ] - [ -0.043765010039334, 0.547941910058783, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.606364300000000 ]- # 17 (Sn) - [ 2.986963810000000, -0.132199280000000, 0.000000000000000 ] - [ 0.132199280000000, 2.986963810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.377152010000000 ]- # 18 (Sn) - [ 2.986963810177565, -0.132199279881184, 0.000000000000000 ] - [ 0.132199280118816, 2.986963809822436, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.377152010000000 ]- # 19 (La) - [ 4.557304900000000, 0.560556520000000, 0.297605270000000 ] - [ 0.406963530000000, 4.004526860000000, 0.710340230000000 ] - [ -0.194548130000000, 0.180553830000000, 3.926712410000000 ]- # 20 (La) - [ 3.723772898903255, 0.074276396007925, -0.466370049232201 ] - [ -0.079316595604115, 4.838058861096745, 0.612903838563270 ] - [ -0.253638268383352, -0.078206707682792, 3.926712410000000 ]- # 21 (La) - [ 4.561669840882245, -0.404443430160685, 0.763975319232201 ] - [ -0.558036420271529, 4.000161919117756, 0.097436391436730 ] - [ 0.059090138383352, 0.258760537682792, 3.926712410000000 ]- # 22 (La) - [ 4.561669840882245, -0.404443430160685, -0.763975319232201 ] - [ -0.558036420271529, 4.000161919117756, -0.097436391436730 ] - [ -0.059090138383352, -0.258760537682792, 3.926712410000000 ]- # 23 (La) - [ 3.723772898903255, 0.074276396007925, 0.466370049232201 ] - [ -0.079316595604115, 4.838058861096745, -0.612903838563270 ] - [ 0.253638268383352, 0.078206707682792, 3.926712410000000 ]- # 24 (La) - [ 4.557304900000000, 0.560556520000000, -0.297605270000000 ] - [ 0.406963530000000, 4.004526860000000, -0.710340230000000 ] - [ 0.194548130000000, -0.180553830000000, 3.926712410000000 ]dielectric_constant: - [ 9.934037249999999, -0.000749920000000, 0.000000000000000 ] - [ 0.000749920000000, 9.934037249999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 10.286004999999999 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000093103, 0.0000000000000000 ] forces: - [ -0.0340306600000000, -0.0003500800000000, -0.0093073100000000 ] - [ -0.0000632400000000, -0.0000019700000000, -0.0096470300000000 ] - [ 0.0002017000000000, 0.0000526200000000, -0.0096497700000000 ] - [ 0.0002010000000000, -0.0000489700000000, -0.0096488300000000 ] - [ 0.0011186900000000, 0.0026404800000000, 0.0015633100000000 ] - [ 0.0004579900000000, 0.0016084500000000, 0.0014040900000000 ] - [ -0.0006025500000000, 0.0008550700000000, 0.0008721000000000 ] - [ 0.0007359500000000, 0.0018046800000000, 0.0023783400000000 ] - [ 0.0012280000000000, 0.0001619200000000, 0.0012822800000000 ] - [ 0.0012145000000000, 0.0001633600000000, 0.0014669700000000 ] - [ 0.0015415900000000, -0.0002468900000000, 0.0011536100000000 ] - 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