# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b61e4a25-6c31-434a-8bb6-0bb5ad803edd/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 LaCuS2 / P2_1/c (14) / materials id 4841](https://mdr.nims.go.jp/datasets/46588f0d-1a56-4443-b61e-813f4e826f40) ## 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, 2 ]primitive_cell: lattice: - [ 6.476747630000000, 0.000000000000000, 0.002543650000000 ] # a - [ 0.000000000000000, 7.219393780000000, 0.000000000000000 ] # b - 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symbol: Cu # 10 coordinates: [ 0.430404480000000, 0.663722860000000, 0.450213360000000 ] mass: 63.546000 - symbol: Cu # 11 coordinates: [ 0.430404480000000, 0.836277140000000, 0.950213360000000 ] mass: 63.546000 - symbol: Cu # 12 coordinates: [ 0.569595520000000, 0.163722860000000, 0.049786640000000 ] mass: 63.546000 - symbol: La # 13 coordinates: [ 0.188990460000000, 0.053173870000000, 0.300816170000000 ] mass: 138.905470 - symbol: La # 14 coordinates: [ 0.811009540000000, 0.553173870000000, 0.199183830000000 ] mass: 138.905470 - symbol: La # 15 coordinates: [ 0.811009540000000, 0.946826130000000, 0.699183830000000 ] mass: 138.905470 - symbol: La # 16 coordinates: [ 0.188990460000000, 0.446826130000000, 0.800816170000000 ] mass: 138.905470 reciprocal_lattice: # without 2pi - [ 0.154390106023449, 0.000000000000000, 0.021326329165017 ] # a* - [ 0.000000000000000, 0.138515785462530, 0.000000000000000 ] # b* - [ -0.000058172747011, 0.000000000000000, 0.148121872638097 ] # c*unit_cell: lattice: - [ 6.476747630000000, 0.000000000000000, 0.002543650000000 ] # a - [ 0.000000000000000, 7.219393780000000, 0.000000000000000 ] # b - [ -0.932510840000000, 0.000000000000000, 6.750831160000000 ] # c points: - symbol: S # 1 coordinates: [ 0.905898760000000, 0.274531960000000, 0.499659630000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.094101240000000, 0.774531960000000, 0.000340370000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.094101240000000, 0.725468040000000, 0.500340370000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.905898760000000, 0.225468040000000, 0.999659630000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.590681420000000, 0.887061660000000, 0.275904330000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.590681420000000, 0.612938340000000, 0.775904330000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.409318580000000, 0.112938340000000, 0.724095670000000 ] mass: 32.065000 reduced_to: 7 - 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[ 12.953495260000000, 0.000000000000000, 0.005087300000000 ] # a - [ 0.000000000000000, 14.438787560000000, 0.000000000000000 ] # b - [ -1.865021680000000, 0.000000000000000, 13.501662319999999 ] # c points: - symbol: S # 1 coordinates: [ 0.452949380000000, 0.137265980000000, 0.249829815000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.952949380000000, 0.137265980000000, 0.249829815000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.452949380000000, 0.637265980000000, 0.249829815000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.952949380000000, 0.637265980000000, 0.249829815000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.452949380000000, 0.137265980000000, 0.749829815000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.952949380000000, 0.137265980000000, 0.749829815000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 7 coordinates: [ 0.452949380000000, 0.637265980000000, 0.749829815000000 ] mass: 32.065000 reduced_to: 1 - 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symbol: S # 62 coordinates: [ 0.704659290000000, 0.193530830000000, 0.612047835000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 63 coordinates: [ 0.204659290000000, 0.693530830000000, 0.612047835000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 64 coordinates: [ 0.704659290000000, 0.693530830000000, 0.612047835000000 ] mass: 32.065000 reduced_to: 57 - symbol: Cu # 65 coordinates: [ 0.284797760000000, 0.168138570000000, 0.274893320000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 66 coordinates: [ 0.784797760000000, 0.168138570000000, 0.274893320000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 67 coordinates: [ 0.284797760000000, 0.668138570000000, 0.274893320000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 68 coordinates: [ 0.784797760000000, 0.668138570000000, 0.274893320000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 69 coordinates: [ 0.284797760000000, 0.168138570000000, 0.774893320000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 70 coordinates: [ 0.784797760000000, 0.168138570000000, 0.774893320000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 71 coordinates: [ 0.284797760000000, 0.668138570000000, 0.774893320000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 72 coordinates: [ 0.784797760000000, 0.668138570000000, 0.774893320000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 73 coordinates: [ 0.215202240000000, 0.331861430000000, 0.225106680000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 74 coordinates: [ 0.715202240000000, 0.331861430000000, 0.225106680000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 75 coordinates: [ 0.215202240000000, 0.831861430000000, 0.225106680000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 76 coordinates: [ 0.715202240000000, 0.831861430000000, 0.225106680000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 77 coordinates: [ 0.215202240000000, 0.331861430000000, 0.725106680000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 78 coordinates: [ 0.715202240000000, 0.331861430000000, 0.725106680000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 79 coordinates: [ 0.215202240000000, 0.831861430000000, 0.725106680000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 80 coordinates: [ 0.715202240000000, 0.831861430000000, 0.725106680000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 81 coordinates: [ 0.215202240000000, 0.418138570000000, 0.475106680000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 82 coordinates: [ 0.715202240000000, 0.418138570000000, 0.475106680000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 83 coordinates: [ 0.215202240000000, 0.918138570000000, 0.475106680000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 84 coordinates: [ 0.715202240000000, 0.918138570000000, 0.475106680000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 85 coordinates: [ 0.215202240000000, 0.418138570000000, 0.975106680000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 86 coordinates: [ 0.715202240000000, 0.418138570000000, 0.975106680000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 87 coordinates: [ 0.215202240000000, 0.918138570000000, 0.975106680000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 88 coordinates: [ 0.715202240000000, 0.918138570000000, 0.975106680000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 89 coordinates: [ 0.284797760000000, 0.081861430000000, 0.024893320000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 90 coordinates: [ 0.784797760000000, 0.081861430000000, 0.024893320000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 91 coordinates: [ 0.284797760000000, 0.581861430000000, 0.024893320000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 92 coordinates: [ 0.784797760000000, 0.581861430000000, 0.024893320000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 93 coordinates: [ 0.284797760000000, 0.081861430000000, 0.524893320000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 94 coordinates: [ 0.784797760000000, 0.081861430000000, 0.524893320000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 95 coordinates: [ 0.284797760000000, 0.581861430000000, 0.524893320000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 96 coordinates: [ 0.784797760000000, 0.581861430000000, 0.524893320000000 ] mass: 63.546000 reduced_to: 89 - symbol: La # 97 coordinates: [ 0.094495230000000, 0.026586935000000, 0.150408085000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 98 coordinates: [ 0.594495230000000, 0.026586935000000, 0.150408085000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 99 coordinates: [ 0.094495230000000, 0.526586935000000, 0.150408085000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 100 coordinates: [ 0.594495230000000, 0.526586935000000, 0.150408085000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 101 coordinates: [ 0.094495230000000, 0.026586935000000, 0.650408085000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 102 coordinates: [ 0.594495230000000, 0.026586935000000, 0.650408085000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 103 coordinates: [ 0.094495230000000, 0.526586935000000, 0.650408085000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 104 coordinates: [ 0.594495230000000, 0.526586935000000, 0.650408085000000 ] mass: 138.905470 reduced_to: 97 - symbol: La # 105 coordinates: [ 0.405504770000000, 0.276586935000000, 0.099591915000000 ] mass: 138.905470 reduced_to: 105 - symbol: La # 106 coordinates: [ 0.905504770000000, 0.276586935000000, 0.099591915000000 ] mass: 138.905470 reduced_to: 105 - symbol: La # 107 coordinates: [ 0.405504770000000, 0.776586935000000, 0.099591915000000 ] mass: 138.905470 reduced_to: 105 - symbol: La # 108 coordinates: [ 0.905504770000000, 0.776586935000000, 0.099591915000000 ] mass: 138.905470 reduced_to: 105 - symbol: La # 109 coordinates: [ 0.405504770000000, 0.276586935000000, 0.599591915000000 ] mass: 138.905470 reduced_to: 105 - symbol: La # 110 coordinates: [ 0.905504770000000, 0.276586935000000, 0.599591915000000 ] mass: 138.905470 reduced_to: 105 - symbol: La # 111 coordinates: [ 0.405504770000000, 0.776586935000000, 0.599591915000000 ] mass: 138.905470 reduced_to: 105 - symbol: La # 112 coordinates: [ 0.905504770000000, 0.776586935000000, 0.599591915000000 ] mass: 138.905470 reduced_to: 105 - symbol: La # 113 coordinates: [ 0.405504770000000, 0.473413065000000, 0.349591915000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 114 coordinates: [ 0.905504770000000, 0.473413065000000, 0.349591915000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 115 coordinates: [ 0.405504770000000, 0.973413065000000, 0.349591915000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 116 coordinates: [ 0.905504770000000, 0.973413065000000, 0.349591915000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 117 coordinates: [ 0.405504770000000, 0.473413065000000, 0.849591915000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 118 coordinates: [ 0.905504770000000, 0.473413065000000, 0.849591915000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 119 coordinates: [ 0.405504770000000, 0.973413065000000, 0.849591915000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 120 coordinates: [ 0.905504770000000, 0.973413065000000, 0.849591915000000 ] mass: 138.905470 reduced_to: 113 - symbol: La # 121 coordinates: [ 0.094495230000000, 0.223413065000000, 0.400408085000000 ] mass: 138.905470 reduced_to: 121 - symbol: La # 122 coordinates: [ 0.594495230000000, 0.223413065000000, 0.400408085000000 ] mass: 138.905470 reduced_to: 121 - symbol: La # 123 coordinates: [ 0.094495230000000, 0.723413065000000, 0.400408085000000 ] mass: 138.905470 reduced_to: 121 - symbol: La # 124 coordinates: [ 0.594495230000000, 0.723413065000000, 0.400408085000000 ] mass: 138.905470 reduced_to: 121 - symbol: La # 125 coordinates: [ 0.094495230000000, 0.223413065000000, 0.900408085000000 ] mass: 138.905470 reduced_to: 121 - symbol: La # 126 coordinates: [ 0.594495230000000, 0.223413065000000, 0.900408085000000 ] mass: 138.905470 reduced_to: 121 - symbol: La # 127 coordinates: [ 0.094495230000000, 0.723413065000000, 0.900408085000000 ] mass: 138.905470 reduced_to: 121 - symbol: La # 128 coordinates: [ 0.594495230000000, 0.723413065000000, 0.900408085000000 ] mass: 138.905470 reduced_to: 121born_effective_charge:- # 1 (S) - [ -2.406305990000000, 0.043808770000000, 0.081059120000000 ] - [ 0.000742610000000, -2.931183130000000, 0.222620870000000 ] - [ -0.000279120000000, 0.362618990000000, -2.513561730000000 ]- # 2 (S) - [ -2.406305990000000, -0.043808770000000, 0.081059120000000 ] - [ -0.000742610000000, -2.931183130000000, -0.222620870000000 ] - [ -0.000279120000000, -0.362618990000000, -2.513561730000000 ]- # 3 (S) - [ -2.406305990000000, 0.043808770000000, 0.081059120000000 ] - [ 0.000742610000000, -2.931183130000000, 0.222620870000000 ] - [ -0.000279120000000, 0.362618990000000, -2.513561730000000 ]- # 4 (S) - [ -2.406305990000000, -0.043808770000000, 0.081059120000000 ] - [ -0.000742610000000, -2.931183130000000, -0.222620870000000 ] - [ -0.000279120000000, -0.362618990000000, -2.513561730000000 ]- # 5 (S) - [ -2.255196910000000, 0.510840780000000, -0.194065460000000 ] - [ 0.647141700000000, -2.510790670000000, -0.060836190000000 ] - [ -0.127129640000000, -0.103509610000000, -2.571497210000000 ]- # 6 (S) - [ -2.255196910000000, -0.510840780000000, -0.194065460000000 ] - [ -0.647141700000000, -2.510790670000000, 0.060836190000000 ] - [ -0.127129640000000, 0.103509610000000, -2.571497210000000 ]- # 7 (S) - [ -2.255196910000000, 0.510840780000000, -0.194065460000000 ] - [ 0.647141700000000, -2.510790670000000, -0.060836190000000 ] - [ -0.127129640000000, -0.103509610000000, -2.571497210000000 ]- # 8 (S) - [ -2.255196910000000, -0.510840780000000, -0.194065460000000 ] - [ -0.647141700000000, -2.510790670000000, 0.060836190000000 ] - [ -0.127129640000000, 0.103509610000000, -2.571497210000000 ]- # 9 (Cu) - [ 0.381946880000000, 0.007638260000000, 0.028789160000000 ] - [ 0.039020640000000, 0.690279580000000, 0.250986000000000 ] - [ 0.006688970000000, 0.190842820000000, 0.966487100000000 ]- # 10 (Cu) - [ 0.381946880000000, 0.007638260000000, 0.028789160000000 ] - [ 0.039020640000000, 0.690279580000000, 0.250986000000000 ] - [ 0.006688970000000, 0.190842820000000, 0.966487100000000 ]- # 11 (Cu) - [ 0.381946880000000, -0.007638260000000, 0.028789160000000 ] - [ -0.039020640000000, 0.690279580000000, -0.250986000000000 ] - [ 0.006688970000000, -0.190842820000000, 0.966487100000000 ]- # 12 (Cu) - [ 0.381946880000000, -0.007638260000000, 0.028789160000000 ] - [ -0.039020640000000, 0.690279580000000, -0.250986000000000 ] - [ 0.006688970000000, -0.190842820000000, 0.966487100000000 ]- # 13 (La) - [ 4.279556020000000, -0.175353880000000, 0.084217180000000 ] - [ -0.198721570000000, 4.751694230000000, 0.028734770000000 ] - [ 0.120719800000000, 0.347448640000000, 4.118571830000000 ]- # 14 (La) - [ 4.279556020000000, 0.175353880000000, 0.084217180000000 ] - [ 0.198721570000000, 4.751694230000000, -0.028734770000000 ] - [ 0.120719800000000, -0.347448640000000, 4.118571830000000 ]- # 15 (La) - [ 4.279556020000000, -0.175353880000000, 0.084217180000000 ] - [ -0.198721570000000, 4.751694230000000, 0.028734770000000 ] - [ 0.120719800000000, 0.347448640000000, 4.118571830000000 ]- # 16 (La) - [ 4.279556020000000, 0.175353880000000, 0.084217180000000 ] - [ 0.198721570000000, 4.751694230000000, -0.028734770000000 ] - [ 0.120719800000000, -0.347448640000000, 4.118571830000000 ]dielectric_constant: - [ 9.186717700000001, 0.000000000000000, -0.070957020000000 ] - [ 0.000000000000000, 10.002931130000000, 0.000000000000000 ] - 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