# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dd08235d-f9a5-4f2f-9768-3d5c44b3e7ce/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 Te2Pb3(ClO3)2 / C2/m (12) / materials id 554952](https://mdr.nims.go.jp/datasets/9aa441a4-3dca-450f-8cd2-5644da246fd1) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.165055730000001, -2.801616660000000, 0.086865645000000 ] # a - [ 8.165055730000001, 2.801616660000000, 0.086865645000000 ] # b - [ -2.484728960000000, 0.000000000000000, 10.513672079999999 ] # c points: - symbol: Te # 1 coordinates: [ 0.604273430000000, 0.604273430000000, 0.549531740000000 ] mass: 127.600000 - symbol: Te # 2 coordinates: [ 0.127146250000000, 0.127146250000000, 0.098282260000000 ] mass: 127.600000 - symbol: Te # 3 coordinates: [ 0.872853750000000, 0.872853750000000, 0.901717740000000 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.395726570000000, 0.395726570000000, 0.450468260000000 ] mass: 127.600000 - symbol: Pb # 5 coordinates: [ 0.339030810000000, 0.339030810000000, 0.104320100000000 ] mass: 207.200000 - symbol: Pb # 6 coordinates: [ 0.260552160000000, 0.260552160000000, 0.700291820000000 ] mass: 207.200000 - symbol: Pb # 7 coordinates: [ 0.660969190000000, 0.660969190000000, 0.895679900000000 ] mass: 207.200000 - symbol: Pb # 8 coordinates: [ 0.020117080000000, 0.020117080000000, 0.699991170000000 ] mass: 207.200000 - symbol: Pb # 9 coordinates: [ 0.979882920000000, 0.979882920000000, 0.300008830000000 ] mass: 207.200000 - symbol: Pb # 10 coordinates: [ 0.739447840000000, 0.739447840000000, 0.299708180000000 ] mass: 207.200000 - symbol: Cl # 11 coordinates: [ 0.816447790000000, 0.816447790000000, 0.598907050000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.456826570000000, 0.456826570000000, 0.795282030000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.543173430000000, 0.543173430000000, 0.204717970000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.183552210000000, 0.183552210000000, 0.401092950000000 ] mass: 35.453000 - symbol: O # 15 coordinates: [ 0.968799850000000, 0.452609890000000, 0.114762520000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.100938930000000, 0.100938930000000, 0.920119640000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.131114560000000, 0.602511380000000, 0.315164250000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.031200150000000, 0.547390110000000, 0.885237480000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.397488620000000, 0.868885440000000, 0.684835750000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.452609890000000, 0.968799850000000, 0.114762520000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.602511380000000, 0.131114560000000, 0.315164250000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.868885440000000, 0.397488620000000, 0.684835750000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.282374160000000, 0.717625840000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.899061070000000, 0.899061070000000, 0.079880360000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.547390110000000, 0.031200150000000, 0.885237480000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.717625840000000, 0.282374160000000, 0.500000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.061082989486125, -0.178468384750396, 0.014435933685650 ] # a* - [ 0.061082989486125, 0.178468384750396, 0.014435933685650 ] # b* - [ -0.001009354912321, 0.000000000000000, 0.094875702706759 ] # c*unit_cell: lattice: - [ 16.330111460000001, 0.000000000000000, 0.173731290000000 ] # a - [ 0.000000000000000, 5.603233320000000, 0.000000000000000 ] # b - [ -2.484728960000000, 0.000000000000000, 10.513672079999999 ] # c points: - symbol: Te # 1 coordinates: [ 0.104273430000000, 0.500000000000000, 0.549531740000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 2 coordinates: [ 0.127146250000000, 0.000000000000000, 0.098282260000000 ] mass: 127.600000 reduced_to: 2 - symbol: Te # 3 coordinates: [ 0.372853750000000, 0.500000000000000, 0.901717740000000 ] mass: 127.600000 reduced_to: 3 - symbol: Te # 4 coordinates: [ 0.395726570000000, 0.000000000000000, 0.450468260000000 ] mass: 127.600000 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.604273430000000, 0.000000000000000, 0.549531740000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 6 coordinates: [ 0.627146250000000, 0.500000000000000, 0.098282260000000 ] mass: 127.600000 reduced_to: 2 - symbol: Te # 7 coordinates: [ 0.872853750000000, 0.000000000000000, 0.901717740000000 ] mass: 127.600000 reduced_to: 3 - symbol: Te # 8 coordinates: [ 0.895726570000000, 0.500000000000000, 0.450468260000000 ] mass: 127.600000 reduced_to: 4 - symbol: Pb # 9 coordinates: [ 0.339030810000000, 0.000000000000000, 0.104320100000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.260552160000000, 0.000000000000000, 0.700291820000000 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 11 coordinates: [ 0.160969190000000, 0.500000000000000, 0.895679900000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 12 coordinates: [ 0.020117080000000, 0.000000000000000, 0.699991170000000 ] mass: 207.200000 reduced_to: 12 - symbol: Pb # 13 coordinates: [ 0.479882920000000, 0.500000000000000, 0.300008830000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.239447840000000, 0.500000000000000, 0.299708180000000 ] mass: 207.200000 reduced_to: 14 - symbol: Pb # 15 coordinates: [ 0.839030810000000, 0.500000000000000, 0.104320100000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 16 coordinates: [ 0.760552160000000, 0.500000000000000, 0.700291820000000 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 17 coordinates: [ 0.660969190000000, 0.000000000000000, 0.895679900000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 18 coordinates: [ 0.520117080000000, 0.500000000000000, 0.699991170000000 ] mass: 207.200000 reduced_to: 12 - symbol: Pb # 19 coordinates: [ 0.979882920000000, 0.000000000000000, 0.300008830000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 20 coordinates: [ 0.739447840000000, 0.000000000000000, 0.299708180000000 ] mass: 207.200000 reduced_to: 14 - symbol: Cl # 21 coordinates: [ 0.316447790000000, 0.500000000000000, 0.598907050000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.456826570000000, 0.000000000000000, 0.795282030000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.043173430000000, 0.500000000000000, 0.204717970000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.183552210000000, 0.000000000000000, 0.401092950000000 ] mass: 35.453000 reduced_to: 24 - symbol: Cl # 25 coordinates: [ 0.816447790000000, 0.000000000000000, 0.598907050000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 26 coordinates: [ 0.956826570000000, 0.500000000000000, 0.795282030000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 27 coordinates: [ 0.543173430000000, 0.000000000000000, 0.204717970000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 28 coordinates: [ 0.683552210000000, 0.500000000000000, 0.401092950000000 ] mass: 35.453000 reduced_to: 24 - symbol: O # 29 coordinates: [ 0.210704870000000, 0.241905020000000, 0.114762520000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.100938930000000, 0.000000000000000, 0.920119640000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.366812970000000, 0.235698410000000, 0.315164250000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.289295130000000, 0.258094980000000, 0.885237480000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.133187030000000, 0.735698410000000, 0.684835750000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.210704870000000, 0.758094980000000, 0.114762520000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.366812970000000, 0.764301590000000, 0.315164250000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.133187030000000, 0.264301590000000, 0.684835750000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.000000000000000, 0.717625840000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.399061070000000, 0.500000000000000, 0.079880360000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.289295130000000, 0.741905020000000, 0.885237480000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.000000000000000, 0.282374160000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.710704870000000, 0.741905020000000, 0.114762520000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 42 coordinates: [ 0.600938930000000, 0.500000000000000, 0.920119640000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 43 coordinates: [ 0.866812970000000, 0.735698410000000, 0.315164250000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 44 coordinates: [ 0.789295130000000, 0.758094980000000, 0.885237480000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 45 coordinates: [ 0.633187030000000, 0.235698410000000, 0.684835750000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 46 coordinates: [ 0.710704870000000, 0.258094980000000, 0.114762520000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 47 coordinates: [ 0.866812970000000, 0.264301590000000, 0.315164250000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 48 coordinates: [ 0.633187030000000, 0.764301590000000, 0.684835750000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 49 coordinates: [ 0.500000000000000, 0.217625840000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 50 coordinates: [ 0.899061070000000, 0.000000000000000, 0.079880360000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 51 coordinates: [ 0.789295130000000, 0.241905020000000, 0.885237480000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 52 coordinates: [ 0.500000000000000, 0.782374160000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 40supercell: lattice: - [ 16.330111460000001, 0.000000000000000, 0.173731290000000 ] # a - [ 0.000000000000000, 11.206466640000000, 0.000000000000000 ] # b - [ -2.484728960000000, 0.000000000000000, 10.513672079999999 ] # c points: - symbol: Te # 1 coordinates: [ 0.104273430000000, 0.250000000000000, 0.549531740000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 2 coordinates: [ 0.104273430000000, 0.750000000000000, 0.549531740000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 3 coordinates: [ 0.127146250000000, 0.000000000000000, 0.098282260000000 ] mass: 127.600000 reduced_to: 3 - symbol: Te # 4 coordinates: [ 0.127146250000000, 0.500000000000000, 0.098282260000000 ] mass: 127.600000 reduced_to: 3 - symbol: Te # 5 coordinates: [ 0.372853750000000, 0.250000000000000, 0.901717740000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.372853750000000, 0.750000000000000, 0.901717740000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 7 coordinates: [ 0.395726570000000, 0.000000000000000, 0.450468260000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.395726570000000, 0.500000000000000, 0.450468260000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 9 coordinates: [ 0.604273430000000, 0.000000000000000, 0.549531740000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 10 coordinates: [ 0.604273430000000, 0.500000000000000, 0.549531740000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 11 coordinates: [ 0.627146250000000, 0.250000000000000, 0.098282260000000 ] mass: 127.600000 reduced_to: 3 - symbol: Te # 12 coordinates: [ 0.627146250000000, 0.750000000000000, 0.098282260000000 ] mass: 127.600000 reduced_to: 3 - symbol: Te # 13 coordinates: [ 0.872853750000000, 0.000000000000000, 0.901717740000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 14 coordinates: [ 0.872853750000000, 0.500000000000000, 0.901717740000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 15 coordinates: [ 0.895726570000000, 0.250000000000000, 0.450468260000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 16 coordinates: [ 0.895726570000000, 0.750000000000000, 0.450468260000000 ] mass: 127.600000 reduced_to: 7 - symbol: Pb # 17 coordinates: [ 0.339030810000000, 0.000000000000000, 0.104320100000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.339030810000000, 0.500000000000000, 0.104320100000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 19 coordinates: [ 0.260552160000000, 0.000000000000000, 0.700291820000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 20 coordinates: [ 0.260552160000000, 0.500000000000000, 0.700291820000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 21 coordinates: [ 0.160969190000000, 0.250000000000000, 0.895679900000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 22 coordinates: [ 0.160969190000000, 0.750000000000000, 0.895679900000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 23 coordinates: [ 0.020117080000000, 0.000000000000000, 0.699991170000000 ] mass: 207.200000 reduced_to: 23 - symbol: Pb # 24 coordinates: [ 0.020117080000000, 0.500000000000000, 0.699991170000000 ] mass: 207.200000 reduced_to: 23 - symbol: Pb # 25 coordinates: [ 0.479882920000000, 0.250000000000000, 0.300008830000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.479882920000000, 0.750000000000000, 0.300008830000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 27 coordinates: [ 0.239447840000000, 0.250000000000000, 0.299708180000000 ] mass: 207.200000 reduced_to: 27 - symbol: Pb # 28 coordinates: [ 0.239447840000000, 0.750000000000000, 0.299708180000000 ] mass: 207.200000 reduced_to: 27 - symbol: Pb # 29 coordinates: [ 0.839030810000000, 0.250000000000000, 0.104320100000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 30 coordinates: [ 0.839030810000000, 0.750000000000000, 0.104320100000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 31 coordinates: [ 0.760552160000000, 0.250000000000000, 0.700291820000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 32 coordinates: [ 0.760552160000000, 0.750000000000000, 0.700291820000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 33 coordinates: [ 0.660969190000000, 0.000000000000000, 0.895679900000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 34 coordinates: [ 0.660969190000000, 0.500000000000000, 0.895679900000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 35 coordinates: [ 0.520117080000000, 0.250000000000000, 0.699991170000000 ] mass: 207.200000 reduced_to: 23 - symbol: Pb # 36 coordinates: [ 0.520117080000000, 0.750000000000000, 0.699991170000000 ] mass: 207.200000 reduced_to: 23 - symbol: Pb # 37 coordinates: [ 0.979882920000000, 0.000000000000000, 0.300008830000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 38 coordinates: [ 0.979882920000000, 0.500000000000000, 0.300008830000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 39 coordinates: [ 0.739447840000000, 0.000000000000000, 0.299708180000000 ] mass: 207.200000 reduced_to: 27 - symbol: Pb # 40 coordinates: [ 0.739447840000000, 0.500000000000000, 0.299708180000000 ] mass: 207.200000 reduced_to: 27 - symbol: Cl # 41 coordinates: [ 0.316447790000000, 0.250000000000000, 0.598907050000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.316447790000000, 0.750000000000000, 0.598907050000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.456826570000000, 0.000000000000000, 0.795282030000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 44 coordinates: [ 0.456826570000000, 0.500000000000000, 0.795282030000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 45 coordinates: [ 0.043173430000000, 0.250000000000000, 0.204717970000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.043173430000000, 0.750000000000000, 0.204717970000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 47 coordinates: [ 0.183552210000000, 0.000000000000000, 0.401092950000000 ] mass: 35.453000 reduced_to: 47 - symbol: Cl # 48 coordinates: [ 0.183552210000000, 0.500000000000000, 0.401092950000000 ] mass: 35.453000 reduced_to: 47 - symbol: Cl # 49 coordinates: [ 0.816447790000000, 0.000000000000000, 0.598907050000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 50 coordinates: [ 0.816447790000000, 0.500000000000000, 0.598907050000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 51 coordinates: [ 0.956826570000000, 0.250000000000000, 0.795282030000000 ] mass: 35.453000 reduced_to: 43 - 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symbol: O # 61 coordinates: [ 0.366812970000000, 0.117849205000000, 0.315164250000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.366812970000000, 0.617849205000000, 0.315164250000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.289295130000000, 0.129047490000000, 0.885237480000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.289295130000000, 0.629047490000000, 0.885237480000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 65 coordinates: [ 0.133187030000000, 0.367849205000000, 0.684835750000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.133187030000000, 0.867849205000000, 0.684835750000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.210704870000000, 0.379047490000000, 0.114762520000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.210704870000000, 0.879047490000000, 0.114762520000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.366812970000000, 0.382150795000000, 0.315164250000000 ] mass: 15.999400 reduced_to: 69 - 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