# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f9e7cd4c-a9ca-4f8d-b885-f51b90504692/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 Li6Hf2O7 / P2_1/c (14) / materials id 770805](https://mdr.nims.go.jp/datasets/3cc08817-4986-419a-8d8f-dc4d6a2a7bd0) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.268590060000000, 0.000000000000000, 0.008791690000000 ] # a - [ 0.000000000000000, 5.979643850000000, 0.000000000000000 ] # b - 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symbol: O # 117 coordinates: [ 0.247214890000000, 0.383063785000000, 0.998145830000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 118 coordinates: [ 0.747214890000000, 0.383063785000000, 0.998145830000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 119 coordinates: [ 0.247214890000000, 0.883063785000000, 0.998145830000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 120 coordinates: [ 0.747214890000000, 0.883063785000000, 0.998145830000000 ] mass: 15.999400 reduced_to: 117born_effective_charge:- # 1 (Li) - [ 1.013297880000000, -0.113084780000000, -0.052195780000000 ] - [ -0.035333350000000, 0.907676400000000, 0.197066500000000 ] - [ -0.063400870000000, 0.225579730000000, 0.931536420000000 ]- # 2 (Li) - [ 1.019725040000000, 0.114786770000000, -0.041777390000000 ] - [ 0.036159640000000, 0.918067480000000, -0.196874400000000 ] - [ -0.065459880000000, -0.233229560000000, 0.928968990000000 ]- # 3 (Li) - [ 0.965291060000000, 0.017631980000000, 0.005871850000000 ] - [ 0.007520210000000, 1.282032940000000, 0.008341800000000 ] - [ 0.003535490000000, 0.005281700000000, 1.043434710000000 ]- # 4 (Li) - [ 0.965291060000000, -0.017631980000000, 0.005871850000000 ] - [ -0.007520210000000, 1.282032940000000, -0.008341800000000 ] - [ 0.003535490000000, -0.005281700000000, 1.043434710000000 ]- # 5 (Li) - [ 1.019725040000000, -0.114786770000000, -0.041777390000000 ] - [ -0.036159640000000, 0.918067480000000, 0.196874400000000 ] - [ -0.065459880000000, 0.233229560000000, 0.928968990000000 ]- # 6 (Li) - [ 1.013297880000000, 0.113084780000000, -0.052195780000000 ] - [ 0.035333350000000, 0.907676400000000, -0.197066500000000 ] - [ -0.063400870000000, -0.225579730000000, 0.931536420000000 ]- # 7 (Li) - [ 1.013297880000000, 0.113084780000000, -0.052195780000000 ] - [ 0.035333350000000, 0.907676400000000, -0.197066500000000 ] - [ -0.063400870000000, -0.225579730000000, 0.931536420000000 ]- # 8 (Li) - [ 1.019725040000000, -0.114786770000000, -0.041777390000000 ] - [ -0.036159640000000, 0.918067480000000, 0.196874400000000 ] - [ -0.065459880000000, 0.233229560000000, 0.928968990000000 ]- # 9 (Li) - [ 0.965291060000000, -0.017631980000000, 0.005871850000000 ] - [ -0.007520210000000, 1.282032940000000, -0.008341800000000 ] - [ 0.003535490000000, -0.005281700000000, 1.043434710000000 ]- # 10 (Li) - [ 0.965291060000000, 0.017631980000000, 0.005871850000000 ] - [ 0.007520210000000, 1.282032940000000, 0.008341800000000 ] - [ 0.003535490000000, 0.005281700000000, 1.043434710000000 ]- # 11 (Li) - [ 1.019725040000000, 0.114786770000000, -0.041777390000000 ] - [ 0.036159640000000, 0.918067480000000, -0.196874400000000 ] - [ -0.065459880000000, -0.233229560000000, 0.928968990000000 ]- # 12 (Li) - [ 1.013297880000000, -0.113084780000000, -0.052195780000000 ] - [ -0.035333350000000, 0.907676400000000, 0.197066500000000 ] - [ -0.063400870000000, 0.225579730000000, 0.931536420000000 ]- # 13 (Hf) - [ 5.298679740000000, -0.038838130000000, 0.179486640000000 ] - [ 0.027429910000000, 4.529679140000000, 0.058727720000000 ] - [ 0.180073930000000, -0.082655930000000, 5.322927610000000 ]- # 14 (Hf) - [ 5.298679740000000, 0.038838130000000, 0.179486640000000 ] - [ -0.027429910000000, 4.529679140000000, -0.058727720000000 ] - [ 0.180073930000000, 0.082655930000000, 5.322927610000000 ]- # 15 (Hf) - [ 5.298679740000000, 0.038838130000000, 0.179486640000000 ] - [ -0.027429910000000, 4.529679140000000, -0.058727720000000 ] - [ 0.180073930000000, 0.082655930000000, 5.322927610000000 ]- # 16 (Hf) - [ 5.298679740000000, -0.038838130000000, 0.179486640000000 ] - [ 0.027429910000000, 4.529679140000000, 0.058727720000000 ] - [ 0.180073930000000, -0.082655930000000, 5.322927610000000 ]- # 17 (O) - [ -3.314360290000000, -0.012220350000000, 1.069541490000000 ] - [ -0.008404380000000, -1.291920430000000, -0.008835900000000 ] - [ 1.162438720000000, 0.039247420000000, -2.581670880000000 ]- # 18 (O) - [ -2.006403390000000, 0.016061900000000, -0.613660160000000 ] - [ 0.018389280000000, -2.284322880000000, 0.028630710000000 ] - [ -0.617050290000000, 0.027134450000000, -2.578363100000000 ]- # 19 (O) - [ -2.518230000000000, -0.009325500000000, 0.681532780000000 ] - [ 0.010077370000000, -1.703494550000000, 0.001133110000000 ] - [ 0.646723470000000, -0.006808830000000, -2.021024880000000 ]- # 20 (O) - [ -2.115180190000000, 0.733334550000000, -0.694028700000000 ] - [ 0.781046640000000, -3.003678300000000, 1.336310130000000 ] - [ -0.665641220000000, 1.373693690000000, -2.336644320000000 ]- # 21 (O) - [ -2.115180190000000, -0.733334550000000, -0.694028700000000 ] - [ -0.781046640000000, -3.003678300000000, -1.336310130000000 ] - [ -0.665641220000000, -1.373693690000000, -2.336644320000000 ]- # 22 (O) - [ -2.518230000000000, 0.009325500000000, 0.681532780000000 ] - [ -0.010077370000000, -1.703494550000000, -0.001133110000000 ] - [ 0.646723470000000, 0.006808830000000, -2.021024880000000 ]- # 23 (O) - [ -2.006403390000000, -0.016061900000000, -0.613660160000000 ] - [ -0.018389280000000, -2.284322880000000, -0.028630710000000 ] - [ -0.617050290000000, -0.027134450000000, -2.578363100000000 ]- # 24 (O) - [ -3.314360290000000, 0.012220350000000, 1.069541490000000 ] - [ 0.008404380000000, -1.291920430000000, 0.008835900000000 ] - [ 1.162438720000000, -0.039247420000000, -2.581670880000000 ]- # 25 (O) - [ -2.006403390000000, -0.016061900000000, -0.613660160000000 ] - [ -0.018389280000000, -2.284322880000000, -0.028630710000000 ] - [ -0.617050290000000, -0.027134450000000, -2.578363100000000 ]- # 26 (O) - [ -2.518230000000000, 0.009325500000000, 0.681532780000000 ] - [ -0.010077370000000, -1.703494550000000, -0.001133110000000 ] - [ 0.646723470000000, 0.006808830000000, -2.021024880000000 ]- # 27 (O) - [ -2.115180190000000, -0.733334550000000, -0.694028700000000 ] - [ -0.781046640000000, -3.003678300000000, -1.336310130000000 ] - [ -0.665641220000000, -1.373693690000000, -2.336644320000000 ]- # 28 (O) - [ -2.115180190000000, 0.733334550000000, -0.694028700000000 ] - [ 0.781046640000000, -3.003678300000000, 1.336310130000000 ] - [ -0.665641220000000, 1.373693690000000, -2.336644320000000 ]- # 29 (O) - [ -2.518230000000000, -0.009325500000000, 0.681532780000000 ] - 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