# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/abfbf76f-862c-4d59-9c87-ccec88d08331/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 Er3SiCuS7 / P6_3 (173) / materials id 558980](https://mdr.nims.go.jp/datasets/ce34eec3-3131-45fd-9ae1-5cbf08587b78) ## 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: - [ 9.678869629999999, -0.000000040000000, 0.000000000000000 ] # a - [ -4.839434770000000, 8.382147000000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.570094090000000 ] # c points: - symbol: Er # 1 coordinates: [ 0.771934470000000, 0.129182280000000, 0.741298490000000 ] mass: 167.259000 - symbol: Er # 2 coordinates: [ 0.642752200000000, 0.771934470000000, 0.241298490000000 ] mass: 167.259000 - symbol: Er # 3 coordinates: [ 0.228065530000000, 0.870817720000000, 0.241298490000000 ] mass: 167.259000 - symbol: Er # 4 coordinates: [ 0.129182280000000, 0.357247800000000, 0.241298490000000 ] mass: 167.259000 - symbol: Er # 5 coordinates: [ 0.357247800000000, 0.228065530000000, 0.741298490000000 ] mass: 167.259000 - symbol: Er # 6 coordinates: [ 0.870817720000000, 0.642752200000000, 0.741298490000000 ] mass: 167.259000 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.202182550000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.702182550000000 ] mass: 63.546000 - symbol: Si # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.828573990000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.328573990000000 ] mass: 28.085500 - symbol: S # 11 coordinates: [ 0.897797400000000, 0.418363620000000, 0.481290270000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.095576850000000, 0.260359560000000, 0.718847250000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.581636380000000, 0.479433780000000, 0.481290270000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.520566220000000, 0.102202600000000, 0.481290270000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.102202600000000, 0.581636380000000, 0.981290270000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.904423150000000, 0.739640440000000, 0.218847250000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.164782710000000, 0.904423150000000, 0.718847250000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.418363620000000, 0.520566220000000, 0.981290270000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.739640440000000, 0.835217290000000, 0.718847250000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.260359560000000, 0.164782710000000, 0.218847250000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.835217290000000, 0.095576850000000, 0.218847250000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.479433780000000, 0.897797400000000, 0.981290270000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.451510960000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.951510960000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.103317850184332, 0.059650587915448, 0.000000000000000 ] # a* - [ 0.000000000493038, 0.119301176940231, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.179530180970426 ] # c*unit_cell: lattice: - [ 9.678869629999999, -0.000000040000000, 0.000000000000000 ] # a - [ -4.839434770000000, 8.382147000000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.570094090000000 ] # c points: - symbol: Er # 1 coordinates: [ 0.771934470000000, 0.129182280000000, 0.741298490000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 2 coordinates: [ 0.642752200000000, 0.771934470000000, 0.241298490000000 ] mass: 167.259000 reduced_to: 2 - symbol: Er # 3 coordinates: [ 0.228065530000000, 0.870817720000000, 0.241298490000000 ] mass: 167.259000 reduced_to: 3 - symbol: Er # 4 coordinates: [ 0.129182280000000, 0.357247800000000, 0.241298490000000 ] mass: 167.259000 reduced_to: 4 - symbol: Er # 5 coordinates: [ 0.357247800000000, 0.228065530000000, 0.741298490000000 ] mass: 167.259000 reduced_to: 5 - symbol: Er # 6 coordinates: [ 0.870817720000000, 0.642752200000000, 0.741298490000000 ] mass: 167.259000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.202182550000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.702182550000000 ] mass: 63.546000 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.828573990000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.328573990000000 ] mass: 28.085500 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.897797400000000, 0.418363620000000, 0.481290270000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.095576850000000, 0.260359560000000, 0.718847250000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.581636380000000, 0.479433780000000, 0.481290270000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.520566220000000, 0.102202600000000, 0.481290270000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.102202600000000, 0.581636380000000, 0.981290270000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.904423150000000, 0.739640440000000, 0.218847250000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.164782710000000, 0.904423150000000, 0.718847250000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.418363620000000, 0.520566220000000, 0.981290270000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.739640440000000, 0.835217290000000, 0.718847250000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.260359560000000, 0.164782710000000, 0.218847250000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.835217290000000, 0.095576850000000, 0.218847250000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.479433780000000, 0.897797400000000, 0.981290270000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.451510960000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.951510960000000 ] mass: 32.065000 reduced_to: 24supercell: lattice: - [ 9.678869629999999, -0.000000040000000, 0.000000000000000 ] # a - [ -4.839434770000000, 8.382147000000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.140188180000001 ] # c points: - symbol: Er # 1 coordinates: [ 0.771934470000000, 0.129182280000000, 0.370649245000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 2 coordinates: [ 0.771934470000000, 0.129182280000000, 0.870649245000000 ] mass: 167.259000 reduced_to: 1 - symbol: Er # 3 coordinates: [ 0.642752200000000, 0.771934470000000, 0.120649245000000 ] mass: 167.259000 reduced_to: 3 - symbol: Er # 4 coordinates: [ 0.642752200000000, 0.771934470000000, 0.620649245000000 ] mass: 167.259000 reduced_to: 3 - symbol: Er # 5 coordinates: [ 0.228065530000000, 0.870817720000000, 0.120649245000000 ] mass: 167.259000 reduced_to: 5 - symbol: Er # 6 coordinates: [ 0.228065530000000, 0.870817720000000, 0.620649245000000 ] mass: 167.259000 reduced_to: 5 - symbol: Er # 7 coordinates: [ 0.129182280000000, 0.357247800000000, 0.120649245000000 ] mass: 167.259000 reduced_to: 7 - symbol: Er # 8 coordinates: [ 0.129182280000000, 0.357247800000000, 0.620649245000000 ] mass: 167.259000 reduced_to: 7 - symbol: Er # 9 coordinates: [ 0.357247800000000, 0.228065530000000, 0.370649245000000 ] mass: 167.259000 reduced_to: 9 - symbol: Er # 10 coordinates: [ 0.357247800000000, 0.228065530000000, 0.870649245000000 ] mass: 167.259000 reduced_to: 9 - symbol: Er # 11 coordinates: [ 0.870817720000000, 0.642752200000000, 0.370649245000000 ] mass: 167.259000 reduced_to: 11 - symbol: Er # 12 coordinates: [ 0.870817720000000, 0.642752200000000, 0.870649245000000 ] mass: 167.259000 reduced_to: 11 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.101091275000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.601091275000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.351091275000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.851091275000000 ] mass: 63.546000 reduced_to: 15 - symbol: Si # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.414286995000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.914286995000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.164286995000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.664286995000000 ] mass: 28.085500 reduced_to: 19 - symbol: S # 21 coordinates: [ 0.897797400000000, 0.418363620000000, 0.240645135000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.897797400000000, 0.418363620000000, 0.740645135000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.095576850000000, 0.260359560000000, 0.359423625000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.095576850000000, 0.260359560000000, 0.859423625000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 25 coordinates: [ 0.581636380000000, 0.479433780000000, 0.240645135000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.581636380000000, 0.479433780000000, 0.740645135000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.520566220000000, 0.102202600000000, 0.240645135000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.520566220000000, 0.102202600000000, 0.740645135000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 29 coordinates: [ 0.102202600000000, 0.581636380000000, 0.490645135000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.102202600000000, 0.581636380000000, 0.990645135000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.904423150000000, 0.739640440000000, 0.109423625000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.904423150000000, 0.739640440000000, 0.609423625000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 33 coordinates: [ 0.164782710000000, 0.904423150000000, 0.359423625000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.164782710000000, 0.904423150000000, 0.859423625000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.418363620000000, 0.520566220000000, 0.490645135000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.418363620000000, 0.520566220000000, 0.990645135000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 37 coordinates: [ 0.739640440000000, 0.835217290000000, 0.359423625000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.739640440000000, 0.835217290000000, 0.859423625000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.260359560000000, 0.164782710000000, 0.109423625000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.260359560000000, 0.164782710000000, 0.609423625000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 41 coordinates: [ 0.835217290000000, 0.095576850000000, 0.109423625000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.835217290000000, 0.095576850000000, 0.609423625000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.479433780000000, 0.897797400000000, 0.490645135000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.479433780000000, 0.897797400000000, 0.990645135000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 45 coordinates: [ 0.333333330000000, 0.666666670000000, 0.225755480000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.333333330000000, 0.666666670000000, 0.725755480000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.666666670000000, 0.333333330000000, 0.475755480000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.666666670000000, 0.333333330000000, 0.975755480000000 ] mass: 32.065000 reduced_to: 47born_effective_charge:- # 1 (Er) - [ 4.487264850000000, -0.609334250000000, 0.267793110000000 ] - [ -0.490130030000000, 3.599711240000000, -0.533961630000000 ] - [ -0.021602620000000, -0.235328940000000, 3.661669870000000 ]- # 2 (Er) - [ 4.297681640903202, 0.599585946636877, 0.596320890967248 ] - [ 0.718790166960574, 3.789294449096798, -0.035065179366939 ] - [ 0.192999530250330, -0.136372887457558, 3.661669870000000 ]- # 3 (Er) - [ 4.487264850000000, -0.609334250000000, -0.267793110000000 ] - [ -0.490130030000000, 3.599711240000000, 0.533961630000000 ] - [ 0.021602620000000, 0.235328940000000, 3.661669870000000 ]- # 4 (Er) - [ 3.345517643875822, -0.169058028194072, -0.328527780967248 ] - [ -0.049853805424809, 4.741458446124178, -0.498896450633061 ] - [ -0.214602150250330, -0.098956052542442, 3.661669870000000 ]- # 5 (Er) - [ 4.297681640903202, 0.599585946636877, -0.596320890967248 ] - [ 0.718790166960574, 3.789294449096798, 0.035065179366939 ] - [ -0.192999530250330, 0.136372887457558, 3.661669870000000 ]- # 6 (Er) - [ 3.345517643875822, -0.169058028194072, 0.328527780967248 ] - [ -0.049853805424809, 4.741458446124178, 0.498896450633061 ] - [ 0.214602150250330, 0.098956052542442, 3.661669870000000 ]- # 7 (Cu) - [ 0.139877450000000, -0.030686660000000, 0.000000000000000 ] - [ 0.030686660000000, 0.139877450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.542318640000000 ]- # 8 (Cu) - [ 0.139877449944707, -0.030686660035601, 0.000000000000000 ] - [ 0.030686659964399, 0.139877450055293, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.542318640000000 ]- # 9 (Si) - [ 2.800420870000000, 0.194556750000000, 0.000000000000000 ] - [ -0.194556750000000, 2.800420880000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.298238210000000 ]- # 10 (Si) - [ 2.800420877850564, 0.194556754555844, 0.000000000000000 ] - [ -0.194556745444157, 2.800420872149436, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.298238210000000 ]- # 11 (S) - [ -2.509881030000000, 0.141154810000000, 0.073188310000000 ] - [ 0.202207060000000, -2.101161660000000, -0.179411750000000 ] - [ 0.183176680000000, -0.137084990000000, -1.606521930000000 ]- # 12 (S) - [ -2.691090630000000, -0.146305140000000, -0.077132560000000 ] - [ -0.269702780000000, -1.490834050000000, 0.127141890000000 ] - [ 0.056490070000000, 0.163319250000000, -2.518226580000000 ]- # 13 (S) - [ -2.054661451499538, 0.060614086741722, 0.118780978168403 ] - [ 0.121666335626219, -2.556381238500462, 0.153088810524234 ] - [ 0.027130744006469, 0.227178153417117, -1.606521930000000 ]- # 14 (S) - [ -2.352021553613637, -0.293347271020408, -0.191969288168403 ] - [ -0.232295021358510, -2.259021136386363, 0.026322939475766 ] - [ -0.210307424006469, -0.090093163417117, -1.606521930000000 ]- # 15 (S) - [ -2.509881030000000, 0.141154810000000, -0.073188310000000 ] - [ 0.202207060000000, -2.101161660000000, 0.179411750000000 ] - [ -0.183176680000000, 0.137084990000000, -1.606521930000000 ]- # 16 (S) - [ -2.691090630000000, -0.146305140000000, 0.077132560000000 ] - [ -0.269702780000000, -1.490834050000000, -0.127141890000000 ] - [ -0.056490070000000, -0.163319250000000, -2.518226580000000 ]- # 17 (S) - [ -1.610761481434661, -0.354025543407538, 0.148674386549213 ] - [ -0.477423186052868, -2.571163198565339, 0.003227811278849 ] - [ 0.113193584358086, -0.130581460509698, -2.518226580000000 ]- # 18 (S) - [ -2.054661451499538, 0.060614086741722, -0.118780978168403 ] - [ 0.121666335626219, -2.556381238500462, -0.153088810524234 ] - [ -0.027130744006469, -0.227178153417117, -1.606521930000000 ]- # 19 (S) - [ -1.971034908336589, 0.685427145681010, -0.071541826549213 ] - [ 0.562029503801580, -2.210889771663410, -0.130369701278849 ] - [ -0.169683654358086, -0.032737789490302, -2.518226580000000 ]- # 20 (S) - [ -1.971034908336589, 0.685427145681010, 0.071541826549213 ] - [ 0.562029503801580, -2.210889771663410, 0.130369701278849 ] - [ 0.169683654358086, 0.032737789490302, -2.518226580000000 ]- # 21 (S) - [ -1.610761481434661, -0.354025543407538, -0.148674386549213 ] - [ -0.477423186052868, -2.571163198565339, -0.003227811278849 ] - [ -0.113193584358086, 0.130581460509698, -2.518226580000000 ]- # 22 (S) - [ -2.352021553613637, -0.293347271020408, 0.191969288168403 ] - [ -0.232295021358510, -2.259021136386363, -0.026322939475766 ] - [ 0.210307424006469, 0.090093163417117, -1.606521930000000 ]- # 23 (S) - [ -1.881311410000000, -0.078581840000000, 0.000000000000000 ] - [ 0.078581840000000, -1.881311410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.451320960000000 ]- # 24 (S) - [ -1.881311410141594, -0.078581840091168, 0.000000000000000 ] - [ 0.078581839908833, -1.881311409858407, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.451320960000000 ]dielectric_constant: - [ 8.261595420000001, -0.000013980000000, 0.000000000000000 ] - [ 0.000013980000000, 8.261595420000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.879951830000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000413271, 0.0000000000000000 ] forces: - [ -0.0875479900000000, 0.0060867800000000, -0.0098685300000000 ] - [ -0.0014549800000000, 0.0008832800000000, 0.0011911600000000 ] - [ -0.0012954000000000, -0.0014910500000000, -0.0017563700000000 ] - [ -0.0028579200000000, -0.0021986300000000, 0.0015233700000000 ] - [ 0.0033667600000000, 0.0025424300000000, 0.0007614400000000 ] - [ 0.0033981000000000, -0.0003077700000000, -0.0007043800000000 ] - [ -0.0012247000000000, 0.0031543200000000, -0.0058659500000000 ] - [ 0.0009679500000000, 0.0028314700000000, 0.0053682100000000 ] - [ 0.0136548700000000, 0.0004339400000000, -0.0002173000000000 ] - [ 0.0008944500000000, 0.0007515200000000, 0.0001812300000000 ] - [ 0.0023390500000000, -0.0069620000000000, 0.0014545000000000 ] - [ -0.0000732000000000, -0.0013030400000000, -0.0000355300000000 ] - [ 0.0002663700000000, 0.0000794100000000, -0.0009767300000000 ] - 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