# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/906b26fc-3e46-42b9-a6f4-dd4ca988d273/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 Er3CuGeS7 / P6_3 (173) / materials id 555081](https://mdr.nims.go.jp/datasets/e54c390b-bfea-44f1-8373-b458dfe88377) ## 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: - [ 9.666546810000000, -0.000000040000000, 0.000000000000000 ] # a - [ -4.833273360000000, 8.371475119999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.663579060000000 ] # c points: - symbol: Er # 1 coordinates: [ 0.866950120000000, 0.224286630000000, 0.747735680000000 ] mass: 167.259000 - symbol: Er # 2 coordinates: [ 0.133049880000000, 0.775713370000000, 0.247735680000000 ] mass: 167.259000 - symbol: Er # 3 coordinates: [ 0.642663500000000, 0.866950120000000, 0.247735680000000 ] mass: 167.259000 - symbol: Er # 4 coordinates: [ 0.357336500000000, 0.133049880000000, 0.747735680000000 ] mass: 167.259000 - symbol: Er # 5 coordinates: [ 0.775713370000000, 0.642663500000000, 0.747735680000000 ] mass: 167.259000 - symbol: Er # 6 coordinates: [ 0.224286630000000, 0.357336500000000, 0.247735680000000 ] mass: 167.259000 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.697947660000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.197947660000000 ] mass: 63.546000 - symbol: Ge # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.828603530000000 ] mass: 72.640000 - symbol: Ge # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.328603530000000 ] mass: 72.640000 - symbol: S # 11 coordinates: [ 0.094322930000000, 0.517407690000000, 0.993405640000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.838615860000000, 0.738527110000000, 0.217055910000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.482592310000000, 0.576915260000000, 0.993405640000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.576915260000000, 0.094322930000000, 0.493405640000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.100088750000000, 0.838615860000000, 0.717055910000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.261472890000000, 0.100088750000000, 0.217055910000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.738527110000000, 0.899911250000000, 0.717055910000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.943357140000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.423084740000000, 0.905677070000000, 0.993405640000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.443357140000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.161384140000000, 0.261472890000000, 0.717055910000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.905677070000000, 0.482592310000000, 0.493405640000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.899911250000000, 0.161384140000000, 0.217055910000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.517407690000000, 0.423084740000000, 0.493405640000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.103449558776726, 0.059726629939420, 0.000000000000000 ] # a* - [ 0.000000000494295, 0.119453260991005, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.176566794496200 ] # c*unit_cell: lattice: - [ 9.666546810000000, -0.000000040000000, 0.000000000000000 ] # a - [ -4.833273360000000, 8.371475119999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.663579060000000 ] # c points: - symbol: Er # 1 coordinates: [ 0.866950120000000, 0.224286630000000, 0.747735680000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 2 coordinates: [ 0.133049880000000, 0.775713370000000, 0.247735680000000 ] mass: 167.259000 reduced_to: 2 - symbol: Er # 3 coordinates: [ 0.642663500000000, 0.866950120000000, 0.247735680000000 ] mass: 167.259000 reduced_to: 3 - symbol: Er # 4 coordinates: [ 0.357336500000000, 0.133049880000000, 0.747735680000000 ] mass: 167.259000 reduced_to: 4 - symbol: Er # 5 coordinates: [ 0.775713370000000, 0.642663500000000, 0.747735680000000 ] mass: 167.259000 reduced_to: 5 - symbol: Er # 6 coordinates: [ 0.224286630000000, 0.357336500000000, 0.247735680000000 ] mass: 167.259000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.697947660000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.197947660000000 ] mass: 63.546000 reduced_to: 8 - symbol: Ge # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.828603530000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.328603530000000 ] mass: 72.640000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.094322930000000, 0.517407690000000, 0.993405640000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.838615860000000, 0.738527110000000, 0.217055910000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.482592310000000, 0.576915260000000, 0.993405640000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.576915260000000, 0.094322930000000, 0.493405640000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.100088750000000, 0.838615860000000, 0.717055910000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.261472890000000, 0.100088750000000, 0.217055910000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.738527110000000, 0.899911250000000, 0.717055910000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.943357140000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.423084740000000, 0.905677070000000, 0.993405640000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.443357140000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.161384140000000, 0.261472890000000, 0.717055910000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.905677070000000, 0.482592310000000, 0.493405640000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.899911250000000, 0.161384140000000, 0.217055910000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.517407690000000, 0.423084740000000, 0.493405640000000 ] mass: 32.065000 reduced_to: 24supercell: lattice: - [ 9.666546810000000, -0.000000040000000, 0.000000000000000 ] # a - [ -4.833273360000000, 8.371475119999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.327158120000000 ] # c points: - symbol: Er # 1 coordinates: [ 0.866950120000000, 0.224286630000000, 0.373867840000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 2 coordinates: [ 0.866950120000000, 0.224286630000000, 0.873867840000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 3 coordinates: [ 0.133049880000000, 0.775713370000000, 0.123867840000000 ] mass: 167.259000 reduced_to: 3 - symbol: Er # 4 coordinates: [ 0.133049880000000, 0.775713370000000, 0.623867840000000 ] mass: 167.259000 reduced_to: 3 - symbol: Er # 5 coordinates: [ 0.642663500000000, 0.866950120000000, 0.123867840000000 ] mass: 167.259000 reduced_to: 5 - symbol: Er # 6 coordinates: [ 0.642663500000000, 0.866950120000000, 0.623867840000000 ] mass: 167.259000 reduced_to: 5 - symbol: Er # 7 coordinates: [ 0.357336500000000, 0.133049880000000, 0.373867840000000 ] mass: 167.259000 reduced_to: 7 - symbol: Er # 8 coordinates: [ 0.357336500000000, 0.133049880000000, 0.873867840000000 ] mass: 167.259000 reduced_to: 7 - symbol: Er # 9 coordinates: [ 0.775713370000000, 0.642663500000000, 0.373867840000000 ] mass: 167.259000 reduced_to: 9 - symbol: Er # 10 coordinates: [ 0.775713370000000, 0.642663500000000, 0.873867840000000 ] mass: 167.259000 reduced_to: 9 - symbol: Er # 11 coordinates: [ 0.224286630000000, 0.357336500000000, 0.123867840000000 ] mass: 167.259000 reduced_to: 11 - symbol: Er # 12 coordinates: [ 0.224286630000000, 0.357336500000000, 0.623867840000000 ] mass: 167.259000 reduced_to: 11 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.348973830000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.848973830000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.098973830000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.598973830000000 ] mass: 63.546000 reduced_to: 15 - symbol: Ge # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.414301765000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.914301765000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.164301765000000 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.664301765000000 ] mass: 72.640000 reduced_to: 19 - symbol: S # 21 coordinates: [ 0.094322930000000, 0.517407690000000, 0.496702820000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.094322930000000, 0.517407690000000, 0.996702820000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.838615860000000, 0.738527110000000, 0.108527955000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.838615860000000, 0.738527110000000, 0.608527955000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 25 coordinates: [ 0.482592310000000, 0.576915260000000, 0.496702820000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.482592310000000, 0.576915260000000, 0.996702820000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.576915260000000, 0.094322930000000, 0.246702820000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.576915260000000, 0.094322930000000, 0.746702820000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 29 coordinates: [ 0.100088750000000, 0.838615860000000, 0.358527955000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.100088750000000, 0.838615860000000, 0.858527955000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.261472890000000, 0.100088750000000, 0.108527955000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.261472890000000, 0.100088750000000, 0.608527955000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 33 coordinates: [ 0.738527110000000, 0.899911250000000, 0.358527955000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.738527110000000, 0.899911250000000, 0.858527955000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.666666670000000, 0.333333330000000, 0.471678570000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.971678570000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 37 coordinates: [ 0.423084740000000, 0.905677070000000, 0.496702820000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.423084740000000, 0.905677070000000, 0.996702820000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.333333330000000, 0.666666670000000, 0.221678570000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.333333330000000, 0.666666670000000, 0.721678570000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 41 coordinates: [ 0.161384140000000, 0.261472890000000, 0.358527955000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.161384140000000, 0.261472890000000, 0.858527955000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.905677070000000, 0.482592310000000, 0.246702820000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.905677070000000, 0.482592310000000, 0.746702820000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 45 coordinates: [ 0.899911250000000, 0.161384140000000, 0.108527955000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.899911250000000, 0.161384140000000, 0.608527955000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.517407690000000, 0.423084740000000, 0.246702820000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.517407690000000, 0.423084740000000, 0.746702820000000 ] mass: 32.065000 reduced_to: 47born_effective_charge:- # 1 (Er) - [ 4.367143920000000, -0.568166340000000, 0.612406620000000 ] - [ -0.701756330000000, 3.799959980000000, 0.040453010000000 ] - [ 0.081366360000000, 0.164709710000000, 3.646150810000000 ]- # 2 (Er) - [ 4.367143920000000, -0.568166340000000, -0.612406620000000 ] - [ -0.701756330000000, 3.799959980000000, -0.040453010000000 ] - [ -0.081366360000000, -0.164709710000000, 3.646150810000000 ]- # 3 (Er) - [ 4.491648611624931, 0.629873512240049, 0.271169975042306 ] - [ 0.496283523171661, 3.675455288375069, 0.550586195683524 ] - [ -0.101959613096577, 0.152820189560503, 3.646150810000000 ]- # 4 (Er) - [ 4.491648611624931, 0.629873512240049, -0.271169975042306 ] - [ 0.496283523171661, 3.675455288375069, -0.550586195683524 ] - [ 0.101959613096577, -0.152820189560503, 3.646150810000000 ]- # 5 (Er) - [ 3.391863318623028, 0.138677810617915, -0.341236644957694 ] - [ 0.005087823763015, 4.775240581376972, 0.510133185683524 ] - [ -0.183325973096577, -0.011889520439497, 3.646150810000000 ]- # 6 (Er) - [ 3.391863318623028, 0.138677810617915, 0.341236644957694 ] - [ 0.005087823763015, 4.775240581376972, -0.510133185683524 ] - [ 0.183325973096577, 0.011889520439497, 3.646150810000000 ]- # 7 (Cu) - [ 0.169007100000000, 0.035883820000000, 0.000000000000000 ] - [ -0.035883820000000, 0.169007100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.481471880000000 ]- # 8 (Cu) - [ 0.169007100082684, 0.035883820010605, 0.000000000000000 ] - [ -0.035883819989395, 0.169007099917316, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.481471880000000 ]- # 9 (Ge) - [ 2.818470070000000, -0.166188010000000, 0.000000000000000 ] - [ 0.166188010000000, 2.818470070000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.267670160000000 ]- # 10 (Ge) - [ 2.818470069617069, -0.166188010049113, 0.000000000000000 ] - [ 0.166188009950887, 2.818470070382932, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.267670160000000 ]- # 11 (S) - [ -2.076019940000000, -0.069072150000000, -0.035305220000000 ] - [ -0.120836610000000, -2.460508850000000, -0.253909520000000 ] - [ -0.100607350000000, -0.335964170000000, -1.660678510000000 ]- # 12 (S) - [ -2.780041930000000, 0.089136200000000, -0.094695780000000 ] - [ 0.245961770000000, -1.545148590000000, -0.186146520000000 ] - [ 0.013719090000000, -0.182527170000000, -2.466344440000000 ]- # 13 (S) - [ -2.446619527720963, -0.093129162205183, 0.237544704506774 ] - [ -0.144893621312907, -2.089909262279037, 0.096379542305884 ] - [ 0.341257181024080, 0.080853564497678, -1.660678510000000 ]- # 14 (S) - [ -2.282153717182956, 0.239848001303962, 0.202239484506774 ] - [ 0.188083542133780, -2.254375072817044, -0.157529977694116 ] - [ 0.240649831024080, -0.255110605502322, -1.660678510000000 ]- # 15 (S) - [ -1.998973602498706, -0.696911777684012, 0.113859725164138 ] - [ -0.540086210430430, -2.326216917501294, -0.175082211353095 ] - [ 0.164932711197370, -0.079382504353740, -2.466344440000000 ]- # 16 (S) - [ -1.708770247792381, 0.372537225357908, 0.208555505164138 ] - [ 0.529362792999960, -2.616420272207618, 0.011064308646905 ] - [ 0.151213621197370, 0.103144665646260, -2.466344440000000 ]- # 17 (S) - [ -1.708770247792381, 0.372537225357908, -0.208555505164138 ] - [ 0.529362792999960, -2.616420272207618, -0.011064308646905 ] - [ -0.151213621197370, -0.103144665646260, -2.466344440000000 ]- # 18 (S) - [ -1.945554070000000, 0.087510850000000, 0.000000000000000 ] - [ -0.087510850000000, -1.945554070000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.306525630000000 ]- # 19 (S) - [ -2.282153717182956, 0.239848001303962, -0.202239484506774 ] - [ 0.188083542133780, -2.254375072817044, 0.157529977694116 ] - [ -0.240649831024080, 0.255110605502322, -1.660678510000000 ]- # 20 (S) - [ -1.945554069798357, 0.087510850025862, 0.000000000000000 ] - [ -0.087510849974138, -1.945554070201643, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.306525630000000 ]- # 21 (S) - [ -2.780041930000000, 0.089136200000000, 0.094695780000000 ] - [ 0.245961770000000, -1.545148590000000, 0.186146520000000 ] - [ -0.013719090000000, 0.182527170000000, -2.466344440000000 ]- # 22 (S) - [ -2.076019940000000, -0.069072150000000, 0.035305220000000 ] - [ -0.120836610000000, -2.460508850000000, 0.253909520000000 ] - [ 0.100607350000000, 0.335964170000000, -1.660678510000000 ]- # 23 (S) - [ -1.998973602498706, -0.696911777684012, -0.113859725164138 ] - [ -0.540086210430430, -2.326216917501294, 0.175082211353095 ] - [ -0.164932711197370, 0.079382504353740, -2.466344440000000 ]- # 24 (S) - [ -2.446619527720963, -0.093129162205183, -0.237544704506774 ] - [ -0.144893621312907, -2.089909262279037, -0.096379542305884 ] - [ -0.341257181024080, -0.080853564497678, -1.660678510000000 ]dielectric_constant: - [ 8.619466230000000, 0.000022570000000, 0.000000000000000 ] - [ -0.000022570000000, 8.619466230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.388700010000001 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000413798, 0.0000000000000000 ] forces: - [ -0.0841376100000000, 0.0099924500000000, -0.0079999200000000 ] - [ -0.0008761700000000, 0.0013318600000000, 0.0009098000000000 ] - [ -0.0001112600000000, -0.0023737500000000, 0.0003571500000000 ] - [ -0.0001027000000000, 0.0002117400000000, 0.0009916900000000 ] - [ -0.0028840400000000, 0.0013828800000000, -0.0002168700000000 ] - [ -0.0015489600000000, -0.0001885800000000, -0.0001504500000000 ] - [ 0.0137210000000000, 0.0002609200000000, 0.0001776500000000 ] - [ 0.0010014500000000, 0.0009191500000000, 0.0000941000000000 ] - [ 0.0020532600000000, -0.0069731200000000, 0.0013486000000000 ] - [ -0.0000097100000000, -0.0014965100000000, -0.0001693600000000 ] - [ 0.0022022500000000, 0.0023664000000000, -0.0073382000000000 ] - [ 0.0020241500000000, 0.0014748600000000, 0.0060081300000000 ] - [ 0.0051623900000000, -0.0067437600000000, -0.0020772000000000 ] - 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