# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c6068fba-1b12-4e52-bff5-fe7a37dc3d78/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 Y3SiCuS7 / P6_3 (173) / materials id 561173](https://mdr.nims.go.jp/datasets/e7854ef0-df2f-4686-80fd-7eb7803aa163) ## 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: - [ 9.769892240000001, 0.000000020000000, 0.000000000000000 ] # a - [ -4.884946140000000, 8.460974869999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.598391920000000 ] # c points: - symbol: Y # 1 coordinates: [ 0.770743280000000, 0.127784590000000, 0.741837860000000 ] mass: 88.905850 - symbol: Y # 2 coordinates: [ 0.229256720000000, 0.872215410000000, 0.241837860000000 ] mass: 88.905850 - symbol: Y # 3 coordinates: [ 0.357041300000000, 0.229256720000000, 0.741837860000000 ] mass: 88.905850 - symbol: Y # 4 coordinates: [ 0.127784590000000, 0.357041300000000, 0.241837860000000 ] mass: 88.905850 - symbol: Y # 5 coordinates: [ 0.642958700000000, 0.770743280000000, 0.241837860000000 ] mass: 88.905850 - symbol: Y # 6 coordinates: [ 0.872215410000000, 0.642958700000000, 0.741837860000000 ] mass: 88.905850 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.708439530000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.208439530000000 ] mass: 63.546000 - symbol: Si # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.828651700000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.328651700000000 ] mass: 28.085500 - symbol: S # 11 coordinates: [ 0.093179240000000, 0.258293740000000, 0.722664840000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.895857170000000, 0.416951240000000, 0.479677400000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.953468450000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.258293740000000, 0.165114500000000, 0.222664840000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.583048760000000, 0.478905940000000, 0.479677400000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.104142830000000, 0.583048760000000, 0.979677400000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.416951240000000, 0.521094060000000, 0.979677400000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.741706260000000, 0.834885500000000, 0.722664840000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.165114500000000, 0.906820760000000, 0.722664840000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.453468450000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.478905940000000, 0.895857170000000, 0.979677400000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.834885500000000, 0.093179240000000, 0.222664840000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.521094060000000, 0.104142830000000, 0.479677400000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.906820760000000, 0.741706260000000, 0.222664840000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.102355274168111, 0.059094845350387, 0.000000000000000 ] # a* - [ -0.000000000241947, 0.118189690216880, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.178622721361744 ] # c*unit_cell: lattice: - [ 9.769892240000001, 0.000000020000000, 0.000000000000000 ] # a - [ -4.884946140000000, 8.460974869999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.598391920000000 ] # c points: - symbol: Y # 1 coordinates: [ 0.770743280000000, 0.127784590000000, 0.741837860000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 2 coordinates: [ 0.229256720000000, 0.872215410000000, 0.241837860000000 ] mass: 88.905850 reduced_to: 2 - symbol: Y # 3 coordinates: [ 0.357041300000000, 0.229256720000000, 0.741837860000000 ] mass: 88.905850 reduced_to: 3 - symbol: Y # 4 coordinates: [ 0.127784590000000, 0.357041300000000, 0.241837860000000 ] mass: 88.905850 reduced_to: 4 - symbol: Y # 5 coordinates: [ 0.642958700000000, 0.770743280000000, 0.241837860000000 ] mass: 88.905850 reduced_to: 5 - symbol: Y # 6 coordinates: [ 0.872215410000000, 0.642958700000000, 0.741837860000000 ] mass: 88.905850 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.708439530000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.208439530000000 ] mass: 63.546000 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.828651700000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.328651700000000 ] mass: 28.085500 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.093179240000000, 0.258293740000000, 0.722664840000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.895857170000000, 0.416951240000000, 0.479677400000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.953468450000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.258293740000000, 0.165114500000000, 0.222664840000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.583048760000000, 0.478905940000000, 0.479677400000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.104142830000000, 0.583048760000000, 0.979677400000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.416951240000000, 0.521094060000000, 0.979677400000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.741706260000000, 0.834885500000000, 0.722664840000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.165114500000000, 0.906820760000000, 0.722664840000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.453468450000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.478905940000000, 0.895857170000000, 0.979677400000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.834885500000000, 0.093179240000000, 0.222664840000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.521094060000000, 0.104142830000000, 0.479677400000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.906820760000000, 0.741706260000000, 0.222664840000000 ] mass: 32.065000 reduced_to: 24supercell: lattice: - [ 9.769892240000001, 0.000000020000000, 0.000000000000000 ] # a - [ -4.884946140000000, 8.460974869999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.196783840000000 ] # c points: - symbol: Y # 1 coordinates: [ 0.770743280000000, 0.127784590000000, 0.370918930000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 2 coordinates: [ 0.770743280000000, 0.127784590000000, 0.870918930000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 3 coordinates: [ 0.229256720000000, 0.872215410000000, 0.120918930000000 ] mass: 88.905850 reduced_to: 3 - symbol: Y # 4 coordinates: [ 0.229256720000000, 0.872215410000000, 0.620918930000000 ] mass: 88.905850 reduced_to: 3 - symbol: Y # 5 coordinates: [ 0.357041300000000, 0.229256720000000, 0.370918930000000 ] mass: 88.905850 reduced_to: 5 - symbol: Y # 6 coordinates: [ 0.357041300000000, 0.229256720000000, 0.870918930000000 ] mass: 88.905850 reduced_to: 5 - symbol: Y # 7 coordinates: [ 0.127784590000000, 0.357041300000000, 0.120918930000000 ] mass: 88.905850 reduced_to: 7 - symbol: Y # 8 coordinates: [ 0.127784590000000, 0.357041300000000, 0.620918930000000 ] mass: 88.905850 reduced_to: 7 - symbol: Y # 9 coordinates: [ 0.642958700000000, 0.770743280000000, 0.120918930000000 ] mass: 88.905850 reduced_to: 9 - symbol: Y # 10 coordinates: [ 0.642958700000000, 0.770743280000000, 0.620918930000000 ] mass: 88.905850 reduced_to: 9 - symbol: Y # 11 coordinates: [ 0.872215410000000, 0.642958700000000, 0.370918930000000 ] mass: 88.905850 reduced_to: 11 - symbol: Y # 12 coordinates: [ 0.872215410000000, 0.642958700000000, 0.870918930000000 ] mass: 88.905850 reduced_to: 11 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.354219765000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.854219765000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.104219765000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.604219765000000 ] mass: 63.546000 reduced_to: 15 - symbol: Si # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.414325850000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.914325850000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.164325850000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.664325850000000 ] mass: 28.085500 reduced_to: 19 - symbol: S # 21 coordinates: [ 0.093179240000000, 0.258293740000000, 0.361332420000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.093179240000000, 0.258293740000000, 0.861332420000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.895857170000000, 0.416951240000000, 0.239838700000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.895857170000000, 0.416951240000000, 0.739838700000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.476734225000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.976734225000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.258293740000000, 0.165114500000000, 0.111332420000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.258293740000000, 0.165114500000000, 0.611332420000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 29 coordinates: [ 0.583048760000000, 0.478905940000000, 0.239838700000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.583048760000000, 0.478905940000000, 0.739838700000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.104142830000000, 0.583048760000000, 0.489838700000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.104142830000000, 0.583048760000000, 0.989838700000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 33 coordinates: [ 0.416951240000000, 0.521094060000000, 0.489838700000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.416951240000000, 0.521094060000000, 0.989838700000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.741706260000000, 0.834885500000000, 0.361332420000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.741706260000000, 0.834885500000000, 0.861332420000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 37 coordinates: [ 0.165114500000000, 0.906820760000000, 0.361332420000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.165114500000000, 0.906820760000000, 0.861332420000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.333333330000000, 0.666666670000000, 0.226734225000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.333333330000000, 0.666666670000000, 0.726734225000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 41 coordinates: [ 0.478905940000000, 0.895857170000000, 0.489838700000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.478905940000000, 0.895857170000000, 0.989838700000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.834885500000000, 0.093179240000000, 0.111332420000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.834885500000000, 0.093179240000000, 0.611332420000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 45 coordinates: [ 0.521094060000000, 0.104142830000000, 0.239838700000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.521094060000000, 0.104142830000000, 0.739838700000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.906820760000000, 0.741706260000000, 0.111332420000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.906820760000000, 0.741706260000000, 0.611332420000000 ] mass: 32.065000 reduced_to: 47born_effective_charge:- # 1 (Y) - [ 4.504307770000000, -0.610330170000000, 0.262354600000000 ] - [ -0.500788170000000, 3.554143590000000, -0.534726560000000 ] - [ -0.025827140000000, -0.236106880000000, 3.643436850000000 ]- # 2 (Y) - [ 4.504307770000000, -0.610330170000000, -0.262354600000000 ] - [ -0.500788170000000, 3.554143590000000, 0.534726560000000 ] - [ 0.025827140000000, 0.236106880000000, 3.643436850000000 ]- # 3 (Y) - [ 4.272812989506995, 0.634441744970063, -0.594264085543889 ] - [ 0.743983742492028, 3.785638370493004, 0.040157531666415 ] - [ -0.191560985903881, 0.140420399432798, 3.643436850000000 ]- # 4 (Y) - [ 3.310556280545041, -0.188424573111768, -0.331909485543889 ] - [ -0.078882574658076, 4.747895079454960, -0.494569028333585 ] - [ -0.217388125903881, -0.095686480567202, 3.643436850000000 ]- # 5 (Y) - [ 4.272812989506995, 0.634441744970063, 0.594264085543889 ] - [ 0.743983742492028, 3.785638370493004, -0.040157531666415 ] - [ 0.191560985903881, -0.140420399432798, 3.643436850000000 ]- # 6 (Y) - [ 3.310556280545041, -0.188424573111768, 0.331909485543889 ] - [ -0.078882574658076, 4.747895079454960, 0.494569028333585 ] - [ 0.217388125903881, 0.095686480567202, 3.643436850000000 ]- # 7 (Cu) - [ 0.117525310000000, -0.027051340000000, 0.000000000000000 ] - [ 0.027051340000000, 0.117525310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.529746390000000 ]- # 8 (Cu) - [ 0.117525310034789, -0.027051340030580, 0.000000000000000 ] - [ 0.027051339969419, 0.117525309965211, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.529746390000000 ]- # 9 (Si) - [ 2.777735340000000, 0.213916630000000, 0.000000000000000 ] - [ -0.213916630000000, 2.777735340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.311539280000000 ]- # 10 (Si) - [ 2.777735339724893, 0.213916630241825, 0.000000000000000 ] - [ -0.213916629758175, 2.777735340275107, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.311539280000000 ]- # 11 (S) - [ -2.651206520000000, -0.152334580000000, -0.071514820000000 ] - [ -0.274241270000000, -1.486222100000000, 0.098017220000000 ] - [ 0.059579580000000, 0.143969210000000, -2.501925140000000 ]- # 12 (S) - [ -2.523308980000000, 0.139065460000000, 0.060364690000000 ] - [ 0.228540930000000, -2.096399990000000, -0.208841560000000 ] - [ 0.165731800000000, -0.144225500000000, -1.597495570000000 ]- # 13 (S) - [ -1.847231300000000, -0.071199110000000, 0.000000000000000 ] - [ 0.071199110000000, -1.847231300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.473334090000000 ]- # 14 (S) - [ -1.962180966448859, 0.672050359489260, 0.049127992627435 ] - [ 0.550143668381631, -2.175247653551141, 0.110942260835954 ] - [ 0.154470783122355, 0.020387175085388, -2.501925140000000 ]- # 15 (S) - [ -2.043949001275720, 0.048217682434519, 0.150679751511902 ] - [ 0.137693152908289, -2.575759968724280, 0.156698135039893 ] - [ 0.042037046711090, 0.215640699109778, -1.597495570000000 ]- # 16 (S) - [ -2.523308980000000, 0.139065460000000, -0.060364690000000 ] - [ 0.228540930000000, -2.096399990000000, 0.208841560000000 ] - [ -0.165731800000000, 0.144225500000000, -1.597495570000000 ]- # 17 (S) - [ -2.043949001275720, 0.048217682434519, -0.150679751511902 ] - [ 0.137693152908289, -2.575759968724280, -0.156698135039893 ] - [ -0.042037046711090, -0.215640699109778, -1.597495570000000 ]- # 18 (S) - [ -1.962180966448859, 0.672050359489260, -0.049127992627435 ] - [ 0.550143668381631, -2.175247653551141, -0.110942260835954 ] - [ -0.154470783122355, -0.020387175085388, -2.501925140000000 ]- # 19 (S) - [ -1.592755443609050, -0.336855744272200, 0.120642812627435 ] - [ -0.458762433256201, -2.544673176390950, 0.012925040835954 ] - [ 0.094891203122355, -0.123582034914612, -2.501925140000000 ]- # 20 (S) - [ -1.847231299908434, -0.071199110080488, 0.000000000000000 ] - [ 0.071199109919512, -1.847231300091566, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.473334090000000 ]- # 21 (S) - [ -2.362305473681776, -0.321496348279388, 0.211044441511902 ] - [ -0.232020877314797, -2.257403496318223, -0.052143424960107 ] - [ 0.207768846711090, 0.071415199109778, -1.597495570000000 ]- # 22 (S) - [ -1.592755443609050, -0.336855744272200, -0.120642812627435 ] - [ -0.458762433256201, -2.544673176390950, -0.012925040835954 ] - [ -0.094891203122355, 0.123582034914612, -2.501925140000000 ]- # 23 (S) - [ -2.362305473681776, -0.321496348279388, -0.211044441511902 ] - [ -0.232020877314797, -2.257403496318223, 0.052143424960107 ] - [ -0.207768846711090, -0.071415199109778, -1.597495570000000 ]- # 24 (S) - [ -2.651206520000000, -0.152334580000000, 0.071514820000000 ] - [ -0.274241270000000, -1.486222100000000, -0.098017220000000 ] - [ -0.059579580000000, -0.143969210000000, -2.501925140000000 ]dielectric_constant: - [ 8.186298109999999, -0.000005190000000, 0.000000000000000 ] - [ 0.000005190000000, 8.186298109999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.785774970000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000204711, 0.0000000000000000 ] forces: - [ -0.0874884800000000, 0.0053620500000000, -0.0096212400000000 ] - [ -0.0016321000000000, 0.0008986000000000, 0.0008464000000000 ] - [ 0.0035722100000000, 0.0024711300000000, 0.0005721100000000 ] - [ 0.0035895400000000, -0.0003151600000000, -0.0008326000000000 ] - [ 0.0134560800000000, 0.0006794100000000, -0.0004703800000000 ] - [ 0.0010504800000000, 0.0008917900000000, 0.0000389000000000 ] - [ -0.0011659000000000, 0.0032876900000000, -0.0058263000000000 ] - [ 0.0008526200000000, 0.0029806300000000, 0.0052093700000000 ] - [ -0.0014002000000000, -0.0016601800000000, -0.0018220100000000 ] - [ -0.0029326400000000, -0.0022413700000000, 0.0013668500000000 ] - [ 0.0024330700000000, -0.0070388300000000, 0.0012017800000000 ] - [ -0.0000063100000000, -0.0014977200000000, -0.0001599100000000 ] - [ 0.0091591800000000, -0.0046540400000000, -0.0002927500000000 ] - 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