# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/61c9f47c-24ce-46e3-a96c-6323fb0b04a5/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 Er2S2O / P2_1/c (14) / materials id 8762](https://mdr.nims.go.jp/datasets/b3db7587-23d1-4d7b-a3d6-f0656df323dc) ## 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:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.085121440000000, 0.000000000000000, -0.029595690000000 ] # a - [ 0.000000000000000, 6.755694360000000, 0.000000000000000 ] # b - [ -1.124952830000000, 0.000000000000000, 6.638253750000000 ] # c points: - symbol: O # 1 coordinates: [ 0.616672070000000, 0.413003160000000, 0.149989640000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.383327930000000, 0.913003160000000, 0.350010360000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.383327930000000, 0.586996840000000, 0.850010360000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.616672070000000, 0.086996840000000, 0.649989640000000 ] mass: 15.999400 - symbol: S # 5 coordinates: [ 0.923662710000000, 0.221469100000000, 0.469875710000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.076337290000000, 0.721469100000000, 0.030124290000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.076337290000000, 0.778530900000000, 0.530124290000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.923662710000000, 0.278530900000000, 0.969875710000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.317879050000000, 0.131543440000000, 0.923076180000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.682120950000000, 0.631543440000000, 0.576923820000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.682120950000000, 0.868456560000000, 0.076923820000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.317879050000000, 0.368456560000000, 0.423076180000000 ] mass: 32.065000 - symbol: Er # 13 coordinates: [ 0.862669350000000, 0.946339360000000, 0.750779330000000 ] mass: 167.259000 - symbol: Er # 14 coordinates: [ 0.137330650000000, 0.446339360000000, 0.749220670000000 ] mass: 167.259000 - symbol: Er # 15 coordinates: [ 0.137330650000000, 0.053660640000000, 0.249220670000000 ] mass: 167.259000 - symbol: Er # 16 coordinates: [ 0.862669350000000, 0.553660640000000, 0.250779330000000 ] mass: 167.259000 - symbol: Er # 17 coordinates: [ 0.424678800000000, 0.854975120000000, 0.677693370000000 ] mass: 167.259000 - symbol: Er # 18 coordinates: [ 0.575321200000000, 0.354975120000000, 0.822306630000000 ] mass: 167.259000 - symbol: Er # 19 coordinates: [ 0.575321200000000, 0.145024880000000, 0.322306630000000 ] mass: 167.259000 - symbol: Er # 20 coordinates: [ 0.424678800000000, 0.645024880000000, 0.177693370000000 ] mass: 167.259000 reciprocal_lattice: # without 2pi - [ 0.123760752624748, 0.000000000000000, 0.020973137537585 ] # a* - [ 0.000000000000000, 0.148023274398103, 0.000000000000000 ] # b* - [ 0.000551769336755, 0.000000000000000, 0.150735532590463 ] # c*unit_cell: lattice: - [ 8.085121440000000, 0.000000000000000, -0.029595690000000 ] # a - [ 0.000000000000000, 6.755694360000000, 0.000000000000000 ] # b - [ -1.124952830000000, 0.000000000000000, 6.638253750000000 ] # c points: - symbol: O # 1 coordinates: [ 0.616672070000000, 0.413003160000000, 0.149989640000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.383327930000000, 0.913003160000000, 0.350010360000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.383327930000000, 0.586996840000000, 0.850010360000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.616672070000000, 0.086996840000000, 0.649989640000000 ] mass: 15.999400 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.923662710000000, 0.221469100000000, 0.469875710000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.076337290000000, 0.721469100000000, 0.030124290000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.076337290000000, 0.778530900000000, 0.530124290000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.923662710000000, 0.278530900000000, 0.969875710000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.317879050000000, 0.131543440000000, 0.923076180000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.682120950000000, 0.631543440000000, 0.576923820000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.682120950000000, 0.868456560000000, 0.076923820000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.317879050000000, 0.368456560000000, 0.423076180000000 ] mass: 32.065000 reduced_to: 12 - symbol: Er # 13 coordinates: [ 0.862669350000000, 0.946339360000000, 0.750779330000000 ] mass: 167.259000 reduced_to: 13 - symbol: Er # 14 coordinates: [ 0.137330650000000, 0.446339360000000, 0.749220670000000 ] mass: 167.259000 reduced_to: 14 - symbol: Er # 15 coordinates: [ 0.137330650000000, 0.053660640000000, 0.249220670000000 ] mass: 167.259000 reduced_to: 15 - symbol: Er # 16 coordinates: [ 0.862669350000000, 0.553660640000000, 0.250779330000000 ] mass: 167.259000 reduced_to: 16 - symbol: Er # 17 coordinates: [ 0.424678800000000, 0.854975120000000, 0.677693370000000 ] mass: 167.259000 reduced_to: 17 - symbol: Er # 18 coordinates: [ 0.575321200000000, 0.354975120000000, 0.822306630000000 ] mass: 167.259000 reduced_to: 18 - symbol: Er # 19 coordinates: [ 0.575321200000000, 0.145024880000000, 0.322306630000000 ] mass: 167.259000 reduced_to: 19 - symbol: Er # 20 coordinates: [ 0.424678800000000, 0.645024880000000, 0.177693370000000 ] mass: 167.259000 reduced_to: 20supercell: lattice: - [ 8.085121440000000, 0.000000000000000, -0.029595690000000 ] # a - [ 0.000000000000000, 13.511388719999999, 0.000000000000000 ] # b - [ -2.249905660000000, 0.000000000000000, 13.276507499999999 ] # c points: - symbol: O # 1 coordinates: [ 0.616672070000000, 0.206501580000000, 0.074994820000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.616672070000000, 0.706501580000000, 0.074994820000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.616672070000000, 0.206501580000000, 0.574994820000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.616672070000000, 0.706501580000000, 0.574994820000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.383327930000000, 0.456501580000000, 0.175005180000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.383327930000000, 0.956501580000000, 0.175005180000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.383327930000000, 0.456501580000000, 0.675005180000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.383327930000000, 0.956501580000000, 0.675005180000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.383327930000000, 0.293498420000000, 0.425005180000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.383327930000000, 0.793498420000000, 0.425005180000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.383327930000000, 0.293498420000000, 0.925005180000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.383327930000000, 0.793498420000000, 0.925005180000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.616672070000000, 0.043498420000000, 0.324994820000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.616672070000000, 0.543498420000000, 0.324994820000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.616672070000000, 0.043498420000000, 0.824994820000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.616672070000000, 0.543498420000000, 0.824994820000000 ] mass: 15.999400 reduced_to: 13 - symbol: S # 17 coordinates: [ 0.923662710000000, 0.110734550000000, 0.234937855000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.923662710000000, 0.610734550000000, 0.234937855000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.923662710000000, 0.110734550000000, 0.734937855000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 20 coordinates: [ 0.923662710000000, 0.610734550000000, 0.734937855000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 21 coordinates: [ 0.076337290000000, 0.360734550000000, 0.015062145000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.076337290000000, 0.860734550000000, 0.015062145000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.076337290000000, 0.360734550000000, 0.515062145000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 24 coordinates: [ 0.076337290000000, 0.860734550000000, 0.515062145000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 25 coordinates: [ 0.076337290000000, 0.389265450000000, 0.265062145000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.076337290000000, 0.889265450000000, 0.265062145000000 ] mass: 32.065000 reduced_to: 25 - 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symbol: S # 36 coordinates: [ 0.317879050000000, 0.565771720000000, 0.961538090000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.682120950000000, 0.315771720000000, 0.288461910000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.682120950000000, 0.815771720000000, 0.288461910000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.682120950000000, 0.315771720000000, 0.788461910000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.682120950000000, 0.815771720000000, 0.788461910000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.682120950000000, 0.434228280000000, 0.038461910000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.682120950000000, 0.934228280000000, 0.038461910000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.682120950000000, 0.434228280000000, 0.538461910000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.682120950000000, 0.934228280000000, 0.538461910000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.317879050000000, 0.184228280000000, 0.211538090000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.317879050000000, 0.684228280000000, 0.211538090000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.317879050000000, 0.184228280000000, 0.711538090000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 48 coordinates: [ 0.317879050000000, 0.684228280000000, 0.711538090000000 ] mass: 32.065000 reduced_to: 45 - symbol: Er # 49 coordinates: [ 0.862669350000000, 0.473169680000000, 0.375389665000000 ] mass: 167.259000 reduced_to: 49 - symbol: Er # 50 coordinates: [ 0.862669350000000, 0.973169680000000, 0.375389665000000 ] mass: 167.259000 reduced_to: 49 - symbol: Er # 51 coordinates: [ 0.862669350000000, 0.473169680000000, 0.875389665000000 ] mass: 167.259000 reduced_to: 49 - symbol: Er # 52 coordinates: [ 0.862669350000000, 0.973169680000000, 0.875389665000000 ] mass: 167.259000 reduced_to: 49 - symbol: Er # 53 coordinates: [ 0.137330650000000, 0.223169680000000, 0.374610335000000 ] mass: 167.259000 reduced_to: 53 - symbol: Er # 54 coordinates: [ 0.137330650000000, 0.723169680000000, 0.374610335000000 ] mass: 167.259000 reduced_to: 53 - symbol: Er # 55 coordinates: [ 0.137330650000000, 0.223169680000000, 0.874610335000000 ] mass: 167.259000 reduced_to: 53 - symbol: Er # 56 coordinates: [ 0.137330650000000, 0.723169680000000, 0.874610335000000 ] mass: 167.259000 reduced_to: 53 - symbol: Er # 57 coordinates: [ 0.137330650000000, 0.026830320000000, 0.124610335000000 ] mass: 167.259000 reduced_to: 57 - symbol: Er # 58 coordinates: [ 0.137330650000000, 0.526830320000000, 0.124610335000000 ] mass: 167.259000 reduced_to: 57 - symbol: Er # 59 coordinates: [ 0.137330650000000, 0.026830320000000, 0.624610335000000 ] mass: 167.259000 reduced_to: 57 - symbol: Er # 60 coordinates: [ 0.137330650000000, 0.526830320000000, 0.624610335000000 ] mass: 167.259000 reduced_to: 57 - symbol: Er # 61 coordinates: [ 0.862669350000000, 0.276830320000000, 0.125389665000000 ] mass: 167.259000 reduced_to: 61 - symbol: Er # 62 coordinates: [ 0.862669350000000, 0.776830320000000, 0.125389665000000 ] mass: 167.259000 reduced_to: 61 - symbol: Er # 63 coordinates: [ 0.862669350000000, 0.276830320000000, 0.625389665000000 ] mass: 167.259000 reduced_to: 61 - symbol: Er # 64 coordinates: [ 0.862669350000000, 0.776830320000000, 0.625389665000000 ] mass: 167.259000 reduced_to: 61 - symbol: Er # 65 coordinates: [ 0.424678800000000, 0.427487560000000, 0.338846685000000 ] mass: 167.259000 reduced_to: 65 - symbol: Er # 66 coordinates: [ 0.424678800000000, 0.927487560000000, 0.338846685000000 ] mass: 167.259000 reduced_to: 65 - symbol: Er # 67 coordinates: [ 0.424678800000000, 0.427487560000000, 0.838846685000000 ] mass: 167.259000 reduced_to: 65 - symbol: Er # 68 coordinates: [ 0.424678800000000, 0.927487560000000, 0.838846685000000 ] mass: 167.259000 reduced_to: 65 - symbol: Er # 69 coordinates: [ 0.575321200000000, 0.177487560000000, 0.411153315000000 ] mass: 167.259000 reduced_to: 69 - symbol: Er # 70 coordinates: [ 0.575321200000000, 0.677487560000000, 0.411153315000000 ] mass: 167.259000 reduced_to: 69 - symbol: Er # 71 coordinates: [ 0.575321200000000, 0.177487560000000, 0.911153315000000 ] mass: 167.259000 reduced_to: 69 - symbol: Er # 72 coordinates: [ 0.575321200000000, 0.677487560000000, 0.911153315000000 ] mass: 167.259000 reduced_to: 69 - symbol: Er # 73 coordinates: [ 0.575321200000000, 0.072512440000000, 0.161153315000000 ] mass: 167.259000 reduced_to: 73 - symbol: Er # 74 coordinates: [ 0.575321200000000, 0.572512440000000, 0.161153315000000 ] mass: 167.259000 reduced_to: 73 - symbol: Er # 75 coordinates: [ 0.575321200000000, 0.072512440000000, 0.661153315000000 ] mass: 167.259000 reduced_to: 73 - symbol: Er # 76 coordinates: [ 0.575321200000000, 0.572512440000000, 0.661153315000000 ] mass: 167.259000 reduced_to: 73 - symbol: Er # 77 coordinates: [ 0.424678800000000, 0.322512440000000, 0.088846685000000 ] mass: 167.259000 reduced_to: 77 - symbol: Er # 78 coordinates: [ 0.424678800000000, 0.822512440000000, 0.088846685000000 ] mass: 167.259000 reduced_to: 77 - symbol: Er # 79 coordinates: [ 0.424678800000000, 0.322512440000000, 0.588846685000000 ] mass: 167.259000 reduced_to: 77 - symbol: Er # 80 coordinates: [ 0.424678800000000, 0.822512440000000, 0.588846685000000 ] mass: 167.259000 reduced_to: 77born_effective_charge:- # 1 (O) - [ -3.014852820000000, -0.186650060000000, 0.110712280000000 ] - [ -0.214242030000000, -2.966130960000000, -0.147703530000000 ] - [ -0.030867570000000, -0.119754080000000, -2.783664610000000 ]- # 2 (O) - [ -3.014852820000000, 0.186650060000000, 0.110712280000000 ] - [ 0.214242030000000, -2.966130960000000, 0.147703530000000 ] - [ -0.030867570000000, 0.119754080000000, -2.783664610000000 ]- # 3 (O) - [ -3.014852820000000, -0.186650060000000, 0.110712280000000 ] - [ -0.214242030000000, -2.966130960000000, -0.147703530000000 ] - [ -0.030867570000000, -0.119754080000000, -2.783664610000000 ]- # 4 (O) - [ -3.014852820000000, 0.186650060000000, 0.110712280000000 ] - [ 0.214242030000000, -2.966130960000000, 0.147703530000000 ] - [ -0.030867570000000, 0.119754080000000, -2.783664610000000 ]- # 5 (S) - [ -2.237814310000000, -0.248864110000000, -0.108197560000000 ] - [ -0.132720710000000, -2.641654870000000, 0.155715140000000 ] - [ -0.001846410000000, 0.371559420000000, -2.364425320000000 ]- # 6 (S) - [ -2.237814310000000, 0.248864110000000, -0.108197560000000 ] - [ 0.132720710000000, -2.641654870000000, -0.155715140000000 ] - [ -0.001846410000000, -0.371559420000000, -2.364425320000000 ]- # 7 (S) - [ -2.237814310000000, -0.248864110000000, -0.108197560000000 ] - [ -0.132720710000000, -2.641654870000000, 0.155715140000000 ] - [ -0.001846410000000, 0.371559420000000, -2.364425320000000 ]- # 8 (S) - [ -2.237814310000000, 0.248864110000000, -0.108197560000000 ] - [ 0.132720710000000, -2.641654870000000, -0.155715140000000 ] - [ -0.001846410000000, -0.371559420000000, -2.364425320000000 ]- # 9 (S) - [ -2.539686910000000, 0.175508950000000, 0.397516610000000 ] - [ 0.175212080000000, -2.417869710000000, 0.194211080000000 ] - [ 0.281459620000000, 0.177143670000000, -2.504513220000000 ]- # 10 (S) - [ -2.539686910000000, -0.175508950000000, 0.397516610000000 ] - [ -0.175212080000000, -2.417869710000000, -0.194211080000000 ] - [ 0.281459620000000, -0.177143670000000, -2.504513220000000 ]- # 11 (S) - [ -2.539686910000000, 0.175508950000000, 0.397516610000000 ] - [ 0.175212080000000, -2.417869710000000, 0.194211080000000 ] - [ 0.281459620000000, 0.177143670000000, -2.504513220000000 ]- # 12 (S) - [ -2.539686910000000, -0.175508950000000, 0.397516610000000 ] - [ -0.175212080000000, -2.417869710000000, -0.194211080000000 ] - [ 0.281459620000000, -0.177143670000000, -2.504513220000000 ]- # 13 (Er) - [ 3.757591860000000, 0.072626920000000, -0.092992120000000 ] - [ -0.136307730000000, 4.130366510000000, 0.019794590000000 ] - [ -0.115183830000000, 0.134779430000000, 3.645543410000000 ]- # 14 (Er) - [ 3.757591860000000, -0.072626920000000, -0.092992120000000 ] - [ 0.136307730000000, 4.130366510000000, -0.019794590000000 ] - [ -0.115183830000000, -0.134779430000000, 3.645543410000000 ]- # 15 (Er) - [ 3.757591860000000, 0.072626920000000, -0.092992120000000 ] - [ -0.136307730000000, 4.130366510000000, 0.019794590000000 ] - [ -0.115183830000000, 0.134779430000000, 3.645543410000000 ]- # 16 (Er) - [ 3.757591860000000, -0.072626920000000, -0.092992120000000 ] - [ 0.136307730000000, 4.130366510000000, -0.019794590000000 ] - [ -0.115183830000000, -0.134779430000000, 3.645543410000000 ]- # 17 (Er) - [ 4.034762190000000, 0.171417170000000, -0.307039200000000 ] - [ 0.111166980000000, 3.895289030000000, 0.009529230000000 ] - [ -0.133561820000000, 0.017504320000000, 4.007059740000000 ]- # 18 (Er) - [ 4.034762190000000, -0.171417170000000, -0.307039200000000 ] - [ -0.111166980000000, 3.895289030000000, -0.009529230000000 ] - [ -0.133561820000000, -0.017504320000000, 4.007059740000000 ]- # 19 (Er) - [ 4.034762190000000, 0.171417170000000, -0.307039200000000 ] - [ 0.111166980000000, 3.895289030000000, 0.009529230000000 ] - [ -0.133561820000000, 0.017504320000000, 4.007059740000000 ]- # 20 (Er) - [ 4.034762190000000, -0.171417170000000, -0.307039200000000 ] - [ -0.111166980000000, 3.895289030000000, -0.009529230000000 ] - [ -0.133561820000000, -0.017504320000000, 4.007059740000000 ]dielectric_constant: - 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