# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/df6947f7-6822-448a-9c29-ec8ade4ea8c2/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 Nd3U(ClO2)3 / P6_3/m (176) / materials id 558533](https://mdr.nims.go.jp/datasets/73b3494d-8573-498f-a46c-c0c23e9583f9) ## 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/m" number: 176 Hall_symbol: "-P 6c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.300870820000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.650435410000000, 8.054790410000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.505931060000000 ] # c points: - symbol: Nd # 1 coordinates: [ 0.595763030000000, 0.907808640000000, 0.750000000000000 ] mass: 144.242000 - symbol: Nd # 2 coordinates: [ 0.404236970000000, 0.092191360000000, 0.250000000000000 ] mass: 144.242000 - symbol: Nd # 3 coordinates: [ 0.092191360000000, 0.687954390000000, 0.750000000000000 ] mass: 144.242000 - symbol: Nd # 4 coordinates: [ 0.312045610000000, 0.404236970000000, 0.750000000000000 ] mass: 144.242000 - symbol: Nd # 5 coordinates: [ 0.687954390000000, 0.595763030000000, 0.250000000000000 ] mass: 144.242000 - symbol: Nd # 6 coordinates: [ 0.907808640000000, 0.312045610000000, 0.250000000000000 ] mass: 144.242000 - symbol: U # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 238.028910 - symbol: U # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 238.028910 - symbol: Cl # 9 coordinates: [ 0.188212790000000, 0.248034180000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.940178620000000, 0.188212790000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.248034180000000, 0.059821380000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.059821380000000, 0.811787210000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.751965820000000, 0.940178620000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.811787210000000, 0.751965820000000, 0.750000000000000 ] mass: 35.453000 - symbol: O # 15 coordinates: [ 0.635541260000000, 0.150004040000000, 0.504009750000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.150004040000000, 0.514462780000000, 0.004009750000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.514462780000000, 0.364458740000000, 0.995990250000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.849995960000000, 0.485537220000000, 0.995990250000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.364458740000000, 0.849995960000000, 0.004009750000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.485537220000000, 0.635541260000000, 0.495990250000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.364458740000000, 0.849995960000000, 0.495990250000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.485537220000000, 0.635541260000000, 0.004009750000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.849995960000000, 0.485537220000000, 0.504009750000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.150004040000000, 0.514462780000000, 0.495990250000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.514462780000000, 0.364458740000000, 0.504009750000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.635541260000000, 0.150004040000000, 0.995990250000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.107516814215897, 0.062074861610210, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.124149723220421, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.181622324926095 ] # c*unit_cell: lattice: - [ 9.300870820000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.650435410000000, 8.054790410000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.505931060000000 ] # c points: - symbol: Nd # 1 coordinates: [ 0.595763030000000, 0.907808640000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 2 coordinates: [ 0.404236970000000, 0.092191360000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 2 - symbol: Nd # 3 coordinates: [ 0.092191360000000, 0.687954390000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 3 - symbol: Nd # 4 coordinates: [ 0.312045610000000, 0.404236970000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 4 - symbol: Nd # 5 coordinates: [ 0.687954390000000, 0.595763030000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 6 coordinates: [ 0.907808640000000, 0.312045610000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 6 - symbol: U # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 238.028910 reduced_to: 7 - symbol: U # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 238.028910 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.188212790000000, 0.248034180000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.940178620000000, 0.188212790000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.248034180000000, 0.059821380000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.059821380000000, 0.811787210000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.751965820000000, 0.940178620000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.811787210000000, 0.751965820000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.635541260000000, 0.150004040000000, 0.504009750000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.150004040000000, 0.514462780000000, 0.004009750000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.514462780000000, 0.364458740000000, 0.995990250000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.849995960000000, 0.485537220000000, 0.995990250000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.364458740000000, 0.849995960000000, 0.004009750000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.485537220000000, 0.635541260000000, 0.495990250000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.364458740000000, 0.849995960000000, 0.495990250000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.485537220000000, 0.635541260000000, 0.004009750000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.849995960000000, 0.485537220000000, 0.504009750000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.150004040000000, 0.514462780000000, 0.495990250000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.514462780000000, 0.364458740000000, 0.504009750000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.635541260000000, 0.150004040000000, 0.995990250000000 ] mass: 15.999400 reduced_to: 26supercell: lattice: - [ 9.300870820000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.650435410000000, 8.054790410000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.011862120000000 ] # c points: - symbol: Nd # 1 coordinates: [ 0.595763030000000, 0.907808640000000, 0.375000000000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 2 coordinates: [ 0.595763030000000, 0.907808640000000, 0.875000000000000 ] mass: 144.242000 reduced_to: 1 - symbol: Nd # 3 coordinates: [ 0.404236970000000, 0.092191360000000, 0.125000000000000 ] mass: 144.242000 reduced_to: 3 - symbol: Nd # 4 coordinates: [ 0.404236970000000, 0.092191360000000, 0.625000000000000 ] mass: 144.242000 reduced_to: 3 - symbol: Nd # 5 coordinates: [ 0.092191360000000, 0.687954390000000, 0.375000000000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 6 coordinates: [ 0.092191360000000, 0.687954390000000, 0.875000000000000 ] mass: 144.242000 reduced_to: 5 - symbol: Nd # 7 coordinates: [ 0.312045610000000, 0.404236970000000, 0.375000000000000 ] mass: 144.242000 reduced_to: 7 - symbol: Nd # 8 coordinates: [ 0.312045610000000, 0.404236970000000, 0.875000000000000 ] mass: 144.242000 reduced_to: 7 - symbol: Nd # 9 coordinates: [ 0.687954390000000, 0.595763030000000, 0.125000000000000 ] mass: 144.242000 reduced_to: 9 - symbol: Nd # 10 coordinates: [ 0.687954390000000, 0.595763030000000, 0.625000000000000 ] mass: 144.242000 reduced_to: 9 - symbol: Nd # 11 coordinates: [ 0.907808640000000, 0.312045610000000, 0.125000000000000 ] mass: 144.242000 reduced_to: 11 - symbol: Nd # 12 coordinates: [ 0.907808640000000, 0.312045610000000, 0.625000000000000 ] mass: 144.242000 reduced_to: 11 - symbol: U # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.375000000000000 ] mass: 238.028910 reduced_to: 13 - symbol: U # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.875000000000000 ] mass: 238.028910 reduced_to: 13 - symbol: U # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.125000000000000 ] mass: 238.028910 reduced_to: 15 - symbol: U # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.625000000000000 ] mass: 238.028910 reduced_to: 15 - symbol: Cl # 17 coordinates: [ 0.188212790000000, 0.248034180000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.188212790000000, 0.248034180000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 19 coordinates: [ 0.940178620000000, 0.188212790000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.940178620000000, 0.188212790000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 21 coordinates: [ 0.248034180000000, 0.059821380000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.248034180000000, 0.059821380000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 23 coordinates: [ 0.059821380000000, 0.811787210000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.059821380000000, 0.811787210000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 25 coordinates: [ 0.751965820000000, 0.940178620000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.751965820000000, 0.940178620000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.811787210000000, 0.751965820000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 28 coordinates: [ 0.811787210000000, 0.751965820000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.635541260000000, 0.150004040000000, 0.252004875000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.635541260000000, 0.150004040000000, 0.752004875000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.150004040000000, 0.514462780000000, 0.002004875000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.150004040000000, 0.514462780000000, 0.502004875000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.514462780000000, 0.364458740000000, 0.497995125000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.514462780000000, 0.364458740000000, 0.997995125000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.849995960000000, 0.485537220000000, 0.497995125000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.849995960000000, 0.485537220000000, 0.997995125000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.364458740000000, 0.849995960000000, 0.002004875000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.364458740000000, 0.849995960000000, 0.502004875000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.485537220000000, 0.635541260000000, 0.247995125000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.485537220000000, 0.635541260000000, 0.747995125000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.364458740000000, 0.849995960000000, 0.247995125000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.364458740000000, 0.849995960000000, 0.747995125000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.485537220000000, 0.635541260000000, 0.002004875000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.485537220000000, 0.635541260000000, 0.502004875000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.849995960000000, 0.485537220000000, 0.252004875000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.849995960000000, 0.485537220000000, 0.752004875000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.150004040000000, 0.514462780000000, 0.247995125000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.150004040000000, 0.514462780000000, 0.747995125000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.514462780000000, 0.364458740000000, 0.252004875000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.514462780000000, 0.364458740000000, 0.752004875000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.635541260000000, 0.150004040000000, 0.497995125000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.635541260000000, 0.150004040000000, 0.997995125000000 ] mass: 15.999400 reduced_to: 51born_effective_charge:- # 1 (Nd) - [ 3.516965150000000, 0.053184550000000, 0.000000000000000 ] - [ 0.269754170000000, 4.833898600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.484872320000000 ]- # 2 (Nd) - [ 3.516965150000000, 0.053184550000000, 0.000000000000000 ] - [ 0.269754170000000, 4.833898600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.484872320000000 ]- # 3 (Nd) - [ 4.644501805222649, 0.381229421449433, 0.000000000000000 ] - [ 0.597799041240700, 3.706361944777350, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.484872320000000 ]- # 4 (Nd) - [ 4.364828669777350, -0.759268401706896, 0.000000000000000 ] - [ -0.542698781189939, 3.986035080222650, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.484872320000000 ]- # 5 (Nd) - [ 4.364828669777350, -0.759268401706896, 0.000000000000000 ] - [ -0.542698781189939, 3.986035080222650, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.484872320000000 ]- # 6 (Nd) - [ 4.644501805222649, 0.381229421449433, 0.000000000000000 ] - [ 0.597799041240700, 3.706361944777350, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.484872320000000 ]- # 7 (U) - [ 6.032473000000000, 0.244837200000000, 0.000000000000000 ] - [ -0.244837200000000, 6.032473000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.898481940000001 ]- # 8 (U) - [ 6.032473000000000, 0.244837200000000, 0.000000000000000 ] - [ -0.244837200000000, 6.032473000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.898481940000002 ]- # 9 (Cl) - [ -1.742101950000000, 0.356508600000000, 0.000000000000000 ] - [ 0.385494410000000, -1.161258080000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.428695420000000 ]- # 10 (Cl) - [ -1.627765775676252, -0.451506431290216, 0.000000000000000 ] - [ -0.422520620776082, -1.275594254323747, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.428695420000000 ]- # 11 (Cl) - [ -0.985172319323747, 0.051519115922286, 0.000000000000000 ] - [ 0.080504926116348, -1.918187710676253, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.428695420000000 ]- # 12 (Cl) - [ -1.627765775676252, -0.451506431290216, 0.000000000000000 ] - [ -0.422520620776082, -1.275594254323747, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.428695420000000 ]- # 13 (Cl) - [ -0.985172319323747, 0.051519115922286, 0.000000000000000 ] - [ 0.080504926116348, -1.918187710676253, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.428695420000000 ]- # 14 (Cl) - [ -1.742101950000000, 0.356508600000000, 0.000000000000000 ] - [ 0.385494410000000, -1.161258080000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.428695420000000 ]- # 15 (O) - [ -1.964872360000000, 0.149042110000000, 0.104356840000000 ] - [ 0.107876800000000, -2.769703830000000, -0.830242620000000 ] - [ -0.028268410000000, -0.910592770000000, -2.677835440000000 ]- # 16 (O) - [ -2.457246811119367, -0.392149322054942, -0.666832780453301 ] - [ -0.433314631710586, -2.277329378880633, -0.505496984469916 ] - [ -0.802730676071552, -0.430815223807617, -2.677835440000000 ]- # 17 (O) - [ -2.679745113880633, 0.304855176951980, 0.771189620453301 ] - [ 0.263689866852838, -2.054831076119367, -0.324745635530085 ] - [ 0.774462266071552, -0.479777546192382, -2.677835440000000 ]- # 18 (O) - [ -2.457246811119367, -0.392149322054942, -0.666832780453301 ] - [ -0.433314631710586, -2.277329378880633, -0.505496984469916 ] - [ -0.802730676071552, -0.430815223807617, -2.677835440000000 ]- # 19 (O) - [ -1.964872360000000, 0.149042110000000, -0.104356840000000 ] - [ 0.107876800000000, -2.769703830000000, 0.830242620000000 ] - [ 0.028268410000000, 0.910592770000000, -2.677835440000000 ]- # 20 (O) - [ -2.679745113880633, 0.304855176951980, -0.771189620453301 ] - [ 0.263689866852838, -2.054831076119367, 0.324745635530085 ] - [ -0.774462266071552, 0.479777546192382, -2.677835440000000 ]- # 21 (O) - [ -1.964872360000000, 0.149042110000000, 0.104356840000000 ] - [ 0.107876800000000, -2.769703830000000, -0.830242620000000 ] - [ -0.028268410000000, -0.910592770000000, -2.677835440000000 ]- # 22 (O) - [ -2.679745113880633, 0.304855176951980, 0.771189620453301 ] - [ 0.263689866852838, -2.054831076119367, -0.324745635530085 ] - [ 0.774462266071552, -0.479777546192382, -2.677835440000000 ]- # 23 (O) - [ -2.457246811119367, -0.392149322054942, 0.666832780453301 ] - [ -0.433314631710586, -2.277329378880633, 0.505496984469916 ] - [ 0.802730676071552, 0.430815223807617, -2.677835440000000 ]- # 24 (O) - [ -2.457246811119367, -0.392149322054942, 0.666832780453301 ] - [ -0.433314631710586, -2.277329378880633, 0.505496984469916 ] - [ 0.802730676071552, 0.430815223807617, -2.677835440000000 ]- # 25 (O) - [ -2.679745113880633, 0.304855176951980, -0.771189620453301 ] - [ 0.263689866852838, -2.054831076119367, 0.324745635530085 ] - [ -0.774462266071552, 0.479777546192382, -2.677835440000000 ]- # 26 (O) - [ -1.964872360000000, 0.149042110000000, -0.104356840000000 ] - [ 0.107876800000000, -2.769703830000000, 0.830242620000000 ] - 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