# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e89cfee5-a2cd-4e38-851c-173d89fe35a3/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 Y3CuGeS7 / P6_3 (173) / materials id 556781](https://mdr.nims.go.jp/datasets/d3143a0d-bedd-44c4-8a66-bf8fd374b8e7) ## 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: - [ 9.764703530000000, 0.000000060000000, 0.000000000000000 ] # a - [ -4.882351820000000, 8.456481289999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.679046930000000 ] # c points: - symbol: Y # 1 coordinates: [ 0.130905920000000, 0.774005910000000, 0.747213330000000 ] mass: 88.905850 - symbol: Y # 2 coordinates: [ 0.774005910000000, 0.643099990000000, 0.247213330000000 ] mass: 88.905850 - symbol: Y # 3 coordinates: [ 0.356900010000000, 0.130905920000000, 0.247213330000000 ] mass: 88.905850 - symbol: Y # 4 coordinates: [ 0.643099990000000, 0.869094080000000, 0.747213330000000 ] mass: 88.905850 - symbol: Y # 5 coordinates: [ 0.869094080000000, 0.225994090000000, 0.247213330000000 ] mass: 88.905850 - symbol: Y # 6 coordinates: [ 0.225994090000000, 0.356900010000000, 0.747213330000000 ] mass: 88.905850 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.206662390000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.706662390000000 ] mass: 63.546000 - symbol: Ge # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.828317370000000 ] mass: 72.640000 - symbol: Ge # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.328317370000000 ] mass: 72.640000 - symbol: S # 11 coordinates: [ 0.482432440000000, 0.578776970000000, 0.491259650000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.903655470000000, 0.482432440000000, 0.991259650000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.903028780000000, 0.162252640000000, 0.722314480000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.096971220000000, 0.837747360000000, 0.222314480000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.096344530000000, 0.517567560000000, 0.491259650000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.944257870000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.740776150000000, 0.903028780000000, 0.222314480000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.444257870000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.578776970000000, 0.096344530000000, 0.991259650000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.259223850000000, 0.096971220000000, 0.722314480000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.162252640000000, 0.259223850000000, 0.222314480000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.421223030000000, 0.903655470000000, 0.491259650000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.837747360000000, 0.740776150000000, 0.722314480000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.517567560000000, 0.421223030000000, 0.991259650000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.102409662861769, 0.059126247278523, 0.000000000000000 ] # a* - [ -0.000000000726612, 0.118252493224924, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.176085884185500 ] # c*unit_cell: lattice: - [ 9.764703530000000, 0.000000060000000, 0.000000000000000 ] # a - [ -4.882351820000000, 8.456481289999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.679046930000000 ] # c points: - symbol: Y # 1 coordinates: [ 0.130905920000000, 0.774005910000000, 0.747213330000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 2 coordinates: [ 0.774005910000000, 0.643099990000000, 0.247213330000000 ] mass: 88.905850 reduced_to: 2 - symbol: Y # 3 coordinates: [ 0.356900010000000, 0.130905920000000, 0.247213330000000 ] mass: 88.905850 reduced_to: 3 - symbol: Y # 4 coordinates: [ 0.643099990000000, 0.869094080000000, 0.747213330000000 ] mass: 88.905850 reduced_to: 4 - symbol: Y # 5 coordinates: [ 0.869094080000000, 0.225994090000000, 0.247213330000000 ] mass: 88.905850 reduced_to: 5 - symbol: Y # 6 coordinates: [ 0.225994090000000, 0.356900010000000, 0.747213330000000 ] mass: 88.905850 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.206662390000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.706662390000000 ] mass: 63.546000 reduced_to: 8 - symbol: Ge # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.828317370000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.328317370000000 ] mass: 72.640000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.482432440000000, 0.578776970000000, 0.491259650000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.903655470000000, 0.482432440000000, 0.991259650000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.903028780000000, 0.162252640000000, 0.722314480000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.096971220000000, 0.837747360000000, 0.222314480000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.096344530000000, 0.517567560000000, 0.491259650000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.944257870000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.740776150000000, 0.903028780000000, 0.222314480000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.444257870000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.578776970000000, 0.096344530000000, 0.991259650000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.259223850000000, 0.096971220000000, 0.722314480000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.162252640000000, 0.259223850000000, 0.222314480000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.421223030000000, 0.903655470000000, 0.491259650000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.837747360000000, 0.740776150000000, 0.722314480000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.517567560000000, 0.421223030000000, 0.991259650000000 ] mass: 32.065000 reduced_to: 24supercell: lattice: - [ 9.764703530000000, 0.000000060000000, 0.000000000000000 ] # a - [ -4.882351820000000, 8.456481289999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.358093860000000 ] # c points: - symbol: Y # 1 coordinates: [ 0.130905920000000, 0.774005910000000, 0.373606665000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 2 coordinates: [ 0.130905920000000, 0.774005910000000, 0.873606665000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 3 coordinates: [ 0.774005910000000, 0.643099990000000, 0.123606665000000 ] mass: 88.905850 reduced_to: 3 - symbol: Y # 4 coordinates: [ 0.774005910000000, 0.643099990000000, 0.623606665000000 ] mass: 88.905850 reduced_to: 3 - symbol: Y # 5 coordinates: [ 0.356900010000000, 0.130905920000000, 0.123606665000000 ] mass: 88.905850 reduced_to: 5 - symbol: Y # 6 coordinates: [ 0.356900010000000, 0.130905920000000, 0.623606665000000 ] mass: 88.905850 reduced_to: 5 - symbol: Y # 7 coordinates: [ 0.643099990000000, 0.869094080000000, 0.373606665000000 ] mass: 88.905850 reduced_to: 7 - symbol: Y # 8 coordinates: [ 0.643099990000000, 0.869094080000000, 0.873606665000000 ] mass: 88.905850 reduced_to: 7 - symbol: Y # 9 coordinates: [ 0.869094080000000, 0.225994090000000, 0.123606665000000 ] mass: 88.905850 reduced_to: 9 - symbol: Y # 10 coordinates: [ 0.869094080000000, 0.225994090000000, 0.623606665000000 ] mass: 88.905850 reduced_to: 9 - symbol: Y # 11 coordinates: [ 0.225994090000000, 0.356900010000000, 0.373606665000000 ] mass: 88.905850 reduced_to: 11 - symbol: Y # 12 coordinates: [ 0.225994090000000, 0.356900010000000, 0.873606665000000 ] mass: 88.905850 reduced_to: 11 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.103331195000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.603331195000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.353331195000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.853331195000000 ] mass: 63.546000 reduced_to: 15 - symbol: Ge # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.414158685000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.914158685000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.164158685000000 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.664158685000000 ] mass: 72.640000 reduced_to: 19 - symbol: S # 21 coordinates: [ 0.482432440000000, 0.578776970000000, 0.245629825000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.482432440000000, 0.578776970000000, 0.745629825000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.903655470000000, 0.482432440000000, 0.495629825000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.903655470000000, 0.482432440000000, 0.995629825000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 25 coordinates: [ 0.903028780000000, 0.162252640000000, 0.361157240000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.903028780000000, 0.162252640000000, 0.861157240000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.096971220000000, 0.837747360000000, 0.111157240000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.096971220000000, 0.837747360000000, 0.611157240000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 29 coordinates: [ 0.096344530000000, 0.517567560000000, 0.245629825000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.096344530000000, 0.517567560000000, 0.745629825000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.472128935000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.972128935000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 33 coordinates: [ 0.740776150000000, 0.903028780000000, 0.111157240000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.740776150000000, 0.903028780000000, 0.611157240000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.666666670000000, 0.333333330000000, 0.222128935000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.722128935000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 37 coordinates: [ 0.578776970000000, 0.096344530000000, 0.495629825000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.578776970000000, 0.096344530000000, 0.995629825000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.259223850000000, 0.096971220000000, 0.361157240000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.259223850000000, 0.096971220000000, 0.861157240000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 41 coordinates: [ 0.162252640000000, 0.259223850000000, 0.111157240000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.162252640000000, 0.259223850000000, 0.611157240000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.421223030000000, 0.903655470000000, 0.245629825000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.421223030000000, 0.903655470000000, 0.745629825000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 45 coordinates: [ 0.837747360000000, 0.740776150000000, 0.361157240000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.837747360000000, 0.740776150000000, 0.861157240000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.517567560000000, 0.421223030000000, 0.495629825000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.517567560000000, 0.421223030000000, 0.995629825000000 ] mass: 32.065000 reduced_to: 47born_effective_charge:- # 1 (Y) - [ 4.340884350000000, -0.603321630000000, -0.610475660000000 ] - [ -0.727994860000000, 3.801976830000001, -0.057094620000000 ] - [ -0.091216100000000, -0.172981580000000, 3.623750710000000 ]- # 2 (Y) - [ 3.360226759541262, 0.161811936791355, -0.354683221164639 ] - [ 0.037138705616798, 4.782634420458739, 0.500140119771981 ] - [ -0.195414492649158, -0.007495330087778, 3.623750710000000 ]- # 3 (Y) - [ 4.513180660391543, 0.628519539169650, -0.255792438835361 ] - [ 0.503846308537033, 3.629680519608456, -0.557234739771981 ] - [ 0.104198392649158, -0.165486249912222, 3.623750710000000 ]- # 4 (Y) - [ 4.513180660391543, 0.628519539169650, 0.255792438835361 ] - [ 0.503846308537033, 3.629680519608456, 0.557234739771981 ] - [ -0.104198392649158, 0.165486249912222, 3.623750710000000 ]- # 5 (Y) - [ 4.340884350000000, -0.603321630000000, 0.610475660000000 ] - [ -0.727994860000000, 3.801976830000001, 0.057094620000000 ] - [ 0.091216100000000, 0.172981580000000, 3.623750710000000 ]- # 6 (Y) - [ 3.360226759541262, 0.161811936791355, 0.354683221164639 ] - [ 0.037138705616798, 4.782634420458739, -0.500140119771981 ] - [ 0.195414492649158, 0.007495330087778, 3.623750710000000 ]- # 7 (Cu) - [ 0.139434320000000, 0.031723620000000, 0.000000000000000 ] - [ -0.031723620000000, 0.139434320000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.481456560000000 ]- # 8 (Cu) - [ 0.139434319974467, 0.031723620004739, 0.000000000000000 ] - [ -0.031723619995261, 0.139434320025533, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.481456560000000 ]- # 9 (Ge) - [ 2.801637440000000, -0.185251010000000, 0.000000000000000 ] - [ 0.185251010000000, 2.801637440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.283213960000000 ]- # 10 (Ge) - [ 2.801637440149101, -0.185251010027673, 0.000000000000000 ] - [ 0.185251009972327, 2.801637439850899, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.283213960000000 ]- # 11 (S) - [ -2.469410860000000, -0.098294050000000, 0.229065590000000 ] - [ -0.177813070000000, -2.088182300000000, 0.128074470000000 ] - [ 0.314645700000000, 0.092934910000000, -1.645780230000000 ]- # 12 (S) - [ -2.063931549967978, -0.056290518906192, 0.003617050440995 ] - [ -0.135809538640601, -2.493661610032022, 0.262413854972110 ] - [ 0.076838856968383, 0.318958624504119, -1.645780230000000 ]- # 13 (S) - [ -1.990938670000000, -0.684376920000000, -0.077899700000000 ] - [ -0.528178680000000, -2.281982860000000, 0.144963560000000 ] - [ -0.150869280000000, 0.056074830000000, -2.459352810000000 ]- # 14 (S) - [ -1.990938670000000, -0.684376920000000, 0.077899700000000 ] - [ -0.528178680000000, -2.281982860000000, -0.144963560000000 ] - [ 0.150869280000000, -0.056074830000000, -2.459352810000000 ]- # 15 (S) - [ -2.063931549967978, -0.056290518906192, -0.003617050440995 ] - [ -0.135809538640601, -2.493661610032022, -0.262413854972110 ] - [ -0.076838856968383, -0.318958624504119, -1.645780230000000 ]- # 16 (S) - [ -1.909591500000000, 0.081536380000000, 0.000000000000000 ] - [ -0.081536380000000, -1.909591500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.320523570000000 ]- # 17 (S) - [ -1.684169835928133, 0.351065611229352, -0.164491975645815 ] - [ 0.507263850813972, -2.588751694071867, 0.005018660828419 ] - [ -0.123996867231038, -0.102619214153335, -2.459352810000000 ]- # 18 (S) - [ -1.909591500065625, 0.081536380012180, 0.000000000000000 ] - [ -0.081536379987820, -1.909591499934375, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.320523570000000 ]- # 19 (S) - [ -2.303047330074880, 0.273863098864508, 0.225448539559005 ] - [ 0.194344078755531, -2.254545829925120, -0.134339384972110 ] - [ 0.237806843031617, -0.226023714504120, -1.645780230000000 ]- # 20 (S) - [ -1.684169835928133, 0.351065611229352, 0.164491975645815 ] - [ 0.507263850813972, -2.588751694071867, -0.005018660828419 ] - [ 0.123996867231038, 0.102619214153335, -2.459352810000000 ]- # 21 (S) - [ -2.734273788987682, 0.099013949414014, 0.086592275645815 ] - [ 0.255212188398789, -1.538647741012318, 0.139944899171581 ] - [ -0.026872412768962, 0.158694044153335, -2.459352810000000 ]- # 22 (S) - [ -2.303047330074880, 0.273863098864508, -0.225448539559005 ] - [ 0.194344078755531, -2.254545829925120, 0.134339384972110 ] - [ -0.237806843031617, 0.226023714504120, -1.645780230000000 ]- # 23 (S) - [ -2.734273788987682, 0.099013949414014, -0.086592275645815 ] - [ 0.255212188398789, -1.538647741012318, -0.139944899171581 ] - [ 0.026872412768962, -0.158694044153335, -2.459352810000000 ]- # 24 (S) - [ -2.469410860000000, -0.098294050000000, -0.229065590000000 ] - [ -0.177813070000000, -2.088182300000000, -0.128074470000000 ] - [ -0.314645700000000, -0.092934910000000, -1.645780230000000 ]dielectric_constant: - [ 8.534670269999999, 0.000020140000000, 0.000000000000000 ] - [ -0.000020150000000, 8.534670269999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.269624400000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000614458, 0.0000000000000000 ] forces: - [ -0.0813891000000000, 0.0100009600000000, 0.0083414300000000 ] - [ -0.0015136400000000, 0.0006817600000000, -0.0011016600000000 ] - [ 0.0014972200000000, 0.0024067000000000, 0.0066900200000000 ] - [ 0.0011545400000000, 0.0017321100000000, -0.0062513000000000 ] - [ -0.0026610300000000, 0.0004472200000000, -0.0002191800000000 ] - [ -0.0012917800000000, -0.0008061700000000, -0.0001528000000000 ] - [ 0.0130911700000000, 0.0010546500000000, -0.0004577100000000 ] - [ 0.0007896600000000, 0.0017821300000000, -0.0004661700000000 ] - [ 0.0004806900000000, -0.0017603700000000, -0.0006825000000000 ] - [ 0.0004708000000000, 0.0007921100000000, -0.0013513900000000 ] - [ 0.0028104600000000, -0.0070143800000000, -0.0015715900000000 ] - [ 0.0008634500000000, -0.0017474000000000, -0.0002165200000000 ] - [ 0.0002165900000000, -0.0000316500000000, 0.0009087800000000 ] - 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