# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/aa7604ec-ca0c-4922-bc41-def85d5cbcd0/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 ErCuS2 / Pnma (62) / materials id 12454](https://mdr.nims.go.jp/datasets/67e1f8ec-4309-4ba5-9730-ed221f88d9fd) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 13.111441620000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.864786720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.135965840000000 ] # c points: - symbol: S # 1 coordinates: [ 0.294964600000000, 0.750000000000000, 0.255604480000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.705035400000000, 0.250000000000000, 0.744395520000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.205035400000000, 0.250000000000000, 0.755604480000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.794964600000000, 0.750000000000000, 0.244395520000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.457601650000000, 0.750000000000000, 0.747798730000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.957601650000000, 0.750000000000000, 0.752201270000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.042398350000000, 0.250000000000000, 0.247798730000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.542398350000000, 0.250000000000000, 0.252201270000000 ] mass: 32.065000 - symbol: Cu # 9 coordinates: [ 0.457739860000000, 0.750000000000000, 0.128839820000000 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.042260140000000, 0.250000000000000, 0.628839820000000 ] mass: 63.546000 - symbol: Cu # 11 coordinates: [ 0.542260140000000, 0.250000000000000, 0.871160180000000 ] mass: 63.546000 - symbol: Cu # 12 coordinates: [ 0.957739860000000, 0.750000000000000, 0.371160180000000 ] mass: 63.546000 - symbol: Er # 13 coordinates: [ 0.632357690000000, 0.750000000000000, 0.504647560000000 ] mass: 167.259000 - symbol: Er # 14 coordinates: [ 0.367642310000000, 0.250000000000000, 0.495352440000000 ] mass: 167.259000 - symbol: Er # 15 coordinates: [ 0.867642310000000, 0.250000000000000, 0.004647560000000 ] mass: 167.259000 - symbol: Er # 16 coordinates: [ 0.132357690000000, 0.750000000000000, 0.995352440000000 ] mass: 167.259000 reciprocal_lattice: # without 2pi - [ 0.076269263821807, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.258746490414353, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.162973527896955 ] # c*unit_cell: lattice: - [ 13.111441620000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.864786720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.135965840000000 ] # c points: - symbol: S # 1 coordinates: [ 0.294964600000000, 0.750000000000000, 0.255604480000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.705035400000000, 0.250000000000000, 0.744395520000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.205035400000000, 0.250000000000000, 0.755604480000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.794964600000000, 0.750000000000000, 0.244395520000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.457601650000000, 0.750000000000000, 0.747798730000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.957601650000000, 0.750000000000000, 0.752201270000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.042398350000000, 0.250000000000000, 0.247798730000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.542398350000000, 0.250000000000000, 0.252201270000000 ] mass: 32.065000 reduced_to: 8 - symbol: Cu # 9 coordinates: [ 0.457739860000000, 0.750000000000000, 0.128839820000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.042260140000000, 0.250000000000000, 0.628839820000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.542260140000000, 0.250000000000000, 0.871160180000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 12 coordinates: [ 0.957739860000000, 0.750000000000000, 0.371160180000000 ] mass: 63.546000 reduced_to: 12 - symbol: Er # 13 coordinates: [ 0.632357690000000, 0.750000000000000, 0.504647560000000 ] mass: 167.259000 reduced_to: 13 - symbol: Er # 14 coordinates: [ 0.367642310000000, 0.250000000000000, 0.495352440000000 ] mass: 167.259000 reduced_to: 14 - symbol: Er # 15 coordinates: [ 0.867642310000000, 0.250000000000000, 0.004647560000000 ] mass: 167.259000 reduced_to: 15 - symbol: Er # 16 coordinates: [ 0.132357690000000, 0.750000000000000, 0.995352440000000 ] mass: 167.259000 reduced_to: 16supercell: lattice: - [ 13.111441620000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.459146880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.271931680000000 ] # c points: - symbol: S # 1 coordinates: [ 0.294964600000000, 0.187500000000000, 0.127802240000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.294964600000000, 0.437500000000000, 0.127802240000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.294964600000000, 0.687500000000000, 0.127802240000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.294964600000000, 0.937500000000000, 0.127802240000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.294964600000000, 0.187500000000000, 0.627802240000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.294964600000000, 0.437500000000000, 0.627802240000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 7 coordinates: [ 0.294964600000000, 0.687500000000000, 0.627802240000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 8 coordinates: [ 0.294964600000000, 0.937500000000000, 0.627802240000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 9 coordinates: [ 0.705035400000000, 0.062500000000000, 0.372197760000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.705035400000000, 0.312500000000000, 0.372197760000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 11 coordinates: [ 0.705035400000000, 0.562500000000000, 0.372197760000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 12 coordinates: [ 0.705035400000000, 0.812500000000000, 0.372197760000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 13 coordinates: [ 0.705035400000000, 0.062500000000000, 0.872197760000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 14 coordinates: [ 0.705035400000000, 0.312500000000000, 0.872197760000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 15 coordinates: [ 0.705035400000000, 0.562500000000000, 0.872197760000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 16 coordinates: [ 0.705035400000000, 0.812500000000000, 0.872197760000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 17 coordinates: [ 0.205035400000000, 0.062500000000000, 0.377802240000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.205035400000000, 0.312500000000000, 0.377802240000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.205035400000000, 0.562500000000000, 0.377802240000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 20 coordinates: [ 0.205035400000000, 0.812500000000000, 0.377802240000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 21 coordinates: [ 0.205035400000000, 0.062500000000000, 0.877802240000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 22 coordinates: [ 0.205035400000000, 0.312500000000000, 0.877802240000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 23 coordinates: [ 0.205035400000000, 0.562500000000000, 0.877802240000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 24 coordinates: [ 0.205035400000000, 0.812500000000000, 0.877802240000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 25 coordinates: [ 0.794964600000000, 0.187500000000000, 0.122197760000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.794964600000000, 0.437500000000000, 0.122197760000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.794964600000000, 0.687500000000000, 0.122197760000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 28 coordinates: [ 0.794964600000000, 0.937500000000000, 0.122197760000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 29 coordinates: [ 0.794964600000000, 0.187500000000000, 0.622197760000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 30 coordinates: [ 0.794964600000000, 0.437500000000000, 0.622197760000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 31 coordinates: [ 0.794964600000000, 0.687500000000000, 0.622197760000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 32 coordinates: [ 0.794964600000000, 0.937500000000000, 0.622197760000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 33 coordinates: [ 0.457601650000000, 0.187500000000000, 0.373899365000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.457601650000000, 0.437500000000000, 0.373899365000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.457601650000000, 0.687500000000000, 0.373899365000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.457601650000000, 0.937500000000000, 0.373899365000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.457601650000000, 0.187500000000000, 0.873899365000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 38 coordinates: [ 0.457601650000000, 0.437500000000000, 0.873899365000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 39 coordinates: [ 0.457601650000000, 0.687500000000000, 0.873899365000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 40 coordinates: [ 0.457601650000000, 0.937500000000000, 0.873899365000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 41 coordinates: [ 0.957601650000000, 0.187500000000000, 0.376100635000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.957601650000000, 0.437500000000000, 0.376100635000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.957601650000000, 0.687500000000000, 0.376100635000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.957601650000000, 0.937500000000000, 0.376100635000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.957601650000000, 0.187500000000000, 0.876100635000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 46 coordinates: [ 0.957601650000000, 0.437500000000000, 0.876100635000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 47 coordinates: [ 0.957601650000000, 0.687500000000000, 0.876100635000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 48 coordinates: [ 0.957601650000000, 0.937500000000000, 0.876100635000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 49 coordinates: [ 0.042398350000000, 0.062500000000000, 0.123899365000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.042398350000000, 0.312500000000000, 0.123899365000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.042398350000000, 0.562500000000000, 0.123899365000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.042398350000000, 0.812500000000000, 0.123899365000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.042398350000000, 0.062500000000000, 0.623899365000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 54 coordinates: [ 0.042398350000000, 0.312500000000000, 0.623899365000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 55 coordinates: [ 0.042398350000000, 0.562500000000000, 0.623899365000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 56 coordinates: [ 0.042398350000000, 0.812500000000000, 0.623899365000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 57 coordinates: [ 0.542398350000000, 0.062500000000000, 0.126100635000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.542398350000000, 0.312500000000000, 0.126100635000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.542398350000000, 0.562500000000000, 0.126100635000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.542398350000000, 0.812500000000000, 0.126100635000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.542398350000000, 0.062500000000000, 0.626100635000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 62 coordinates: [ 0.542398350000000, 0.312500000000000, 0.626100635000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 63 coordinates: [ 0.542398350000000, 0.562500000000000, 0.626100635000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 64 coordinates: [ 0.542398350000000, 0.812500000000000, 0.626100635000000 ] mass: 32.065000 reduced_to: 57 - symbol: Cu # 65 coordinates: [ 0.457739860000000, 0.187500000000000, 0.064419910000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 66 coordinates: [ 0.457739860000000, 0.437500000000000, 0.064419910000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 67 coordinates: [ 0.457739860000000, 0.687500000000000, 0.064419910000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 68 coordinates: [ 0.457739860000000, 0.937500000000000, 0.064419910000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 69 coordinates: [ 0.457739860000000, 0.187500000000000, 0.564419910000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 70 coordinates: [ 0.457739860000000, 0.437500000000000, 0.564419910000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 71 coordinates: [ 0.457739860000000, 0.687500000000000, 0.564419910000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 72 coordinates: [ 0.457739860000000, 0.937500000000000, 0.564419910000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 73 coordinates: [ 0.042260140000000, 0.062500000000000, 0.314419910000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 74 coordinates: [ 0.042260140000000, 0.312500000000000, 0.314419910000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 75 coordinates: [ 0.042260140000000, 0.562500000000000, 0.314419910000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 76 coordinates: [ 0.042260140000000, 0.812500000000000, 0.314419910000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 77 coordinates: [ 0.042260140000000, 0.062500000000000, 0.814419910000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 78 coordinates: [ 0.042260140000000, 0.312500000000000, 0.814419910000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 79 coordinates: [ 0.042260140000000, 0.562500000000000, 0.814419910000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 80 coordinates: [ 0.042260140000000, 0.812500000000000, 0.814419910000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 81 coordinates: [ 0.542260140000000, 0.062500000000000, 0.435580090000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 82 coordinates: [ 0.542260140000000, 0.312500000000000, 0.435580090000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 83 coordinates: [ 0.542260140000000, 0.562500000000000, 0.435580090000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 84 coordinates: [ 0.542260140000000, 0.812500000000000, 0.435580090000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 85 coordinates: [ 0.542260140000000, 0.062500000000000, 0.935580090000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 86 coordinates: [ 0.542260140000000, 0.312500000000000, 0.935580090000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 87 coordinates: [ 0.542260140000000, 0.562500000000000, 0.935580090000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 88 coordinates: [ 0.542260140000000, 0.812500000000000, 0.935580090000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 89 coordinates: [ 0.957739860000000, 0.187500000000000, 0.185580090000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 90 coordinates: [ 0.957739860000000, 0.437500000000000, 0.185580090000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 91 coordinates: [ 0.957739860000000, 0.687500000000000, 0.185580090000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 92 coordinates: [ 0.957739860000000, 0.937500000000000, 0.185580090000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 93 coordinates: [ 0.957739860000000, 0.187500000000000, 0.685580090000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 94 coordinates: [ 0.957739860000000, 0.437500000000000, 0.685580090000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 95 coordinates: [ 0.957739860000000, 0.687500000000000, 0.685580090000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 96 coordinates: [ 0.957739860000000, 0.937500000000000, 0.685580090000000 ] mass: 63.546000 reduced_to: 89 - symbol: Er # 97 coordinates: [ 0.632357690000000, 0.187500000000000, 0.252323780000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 98 coordinates: [ 0.632357690000000, 0.437500000000000, 0.252323780000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 99 coordinates: [ 0.632357690000000, 0.687500000000000, 0.252323780000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 100 coordinates: [ 0.632357690000000, 0.937500000000000, 0.252323780000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 101 coordinates: [ 0.632357690000000, 0.187500000000000, 0.752323780000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 102 coordinates: [ 0.632357690000000, 0.437500000000000, 0.752323780000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 103 coordinates: [ 0.632357690000000, 0.687500000000000, 0.752323780000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 104 coordinates: [ 0.632357690000000, 0.937500000000000, 0.752323780000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 105 coordinates: [ 0.367642310000000, 0.062500000000000, 0.247676220000000 ] mass: 167.259000 reduced_to: 105 - symbol: Er # 106 coordinates: [ 0.367642310000000, 0.312500000000000, 0.247676220000000 ] mass: 167.259000 reduced_to: 105 - symbol: Er # 107 coordinates: [ 0.367642310000000, 0.562500000000000, 0.247676220000000 ] mass: 167.259000 reduced_to: 105 - symbol: Er # 108 coordinates: [ 0.367642310000000, 0.812500000000000, 0.247676220000000 ] mass: 167.259000 reduced_to: 105 - symbol: Er # 109 coordinates: [ 0.367642310000000, 0.062500000000000, 0.747676220000000 ] mass: 167.259000 reduced_to: 105 - symbol: Er # 110 coordinates: [ 0.367642310000000, 0.312500000000000, 0.747676220000000 ] mass: 167.259000 reduced_to: 105 - symbol: Er # 111 coordinates: [ 0.367642310000000, 0.562500000000000, 0.747676220000000 ] mass: 167.259000 reduced_to: 105 - symbol: Er # 112 coordinates: [ 0.367642310000000, 0.812500000000000, 0.747676220000000 ] mass: 167.259000 reduced_to: 105 - symbol: Er # 113 coordinates: [ 0.867642310000000, 0.062500000000000, 0.002323780000000 ] mass: 167.259000 reduced_to: 113 - symbol: Er # 114 coordinates: [ 0.867642310000000, 0.312500000000000, 0.002323780000000 ] mass: 167.259000 reduced_to: 113 - symbol: Er # 115 coordinates: [ 0.867642310000000, 0.562500000000000, 0.002323780000000 ] mass: 167.259000 reduced_to: 113 - symbol: Er # 116 coordinates: [ 0.867642310000000, 0.812500000000000, 0.002323780000000 ] mass: 167.259000 reduced_to: 113 - symbol: Er # 117 coordinates: [ 0.867642310000000, 0.062500000000000, 0.502323780000000 ] mass: 167.259000 reduced_to: 113 - symbol: Er # 118 coordinates: [ 0.867642310000000, 0.312500000000000, 0.502323780000000 ] mass: 167.259000 reduced_to: 113 - symbol: Er # 119 coordinates: [ 0.867642310000000, 0.562500000000000, 0.502323780000000 ] mass: 167.259000 reduced_to: 113 - symbol: Er # 120 coordinates: [ 0.867642310000000, 0.812500000000000, 0.502323780000000 ] mass: 167.259000 reduced_to: 113 - symbol: Er # 121 coordinates: [ 0.132357690000000, 0.187500000000000, 0.497676220000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 122 coordinates: [ 0.132357690000000, 0.437500000000000, 0.497676220000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 123 coordinates: [ 0.132357690000000, 0.687500000000000, 0.497676220000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 124 coordinates: [ 0.132357690000000, 0.937500000000000, 0.497676220000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 125 coordinates: [ 0.132357690000000, 0.187500000000000, 0.997676220000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 126 coordinates: [ 0.132357690000000, 0.437500000000000, 0.997676220000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 127 coordinates: [ 0.132357690000000, 0.687500000000000, 0.997676220000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 128 coordinates: [ 0.132357690000000, 0.937500000000000, 0.997676220000000 ] mass: 167.259000 reduced_to: 121born_effective_charge:- # 1 (S) - [ -2.604709890000000, 0.000000000000000, -1.091797900000000 ] - [ 0.000000000000000, -2.620172780000000, 0.000000000000000 ] - [ -1.040564340000000, 0.000000000000000, -2.336918250000000 ]- # 2 (S) - [ -2.604709890000000, 0.000000000000000, -1.091797900000000 ] - 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[ 0.057227920000000, 0.000000000000000, -2.288783850000000 ]- # 8 (S) - [ -1.950135730000000, 0.000000000000000, -0.302704730000000 ] - [ 0.000000000000000, -2.938284650000000, 0.000000000000000 ] - [ -0.057227920000000, 0.000000000000000, -2.288783850000000 ]- # 9 (Cu) - [ 0.498304280000000, 0.000000000000000, -0.036442930000000 ] - [ 0.000000000000000, 0.830700990000000, 0.000000000000000 ] - [ -0.104055980000000, 0.000000000000000, 0.661700050000000 ]- # 10 (Cu) - [ 0.498304280000000, 0.000000000000000, 0.036442930000000 ] - [ 0.000000000000000, 0.830700990000000, 0.000000000000000 ] - [ 0.104055980000000, 0.000000000000000, 0.661700050000000 ]- # 11 (Cu) - [ 0.498304280000000, 0.000000000000000, -0.036442930000000 ] - [ 0.000000000000000, 0.830700990000000, 0.000000000000000 ] - [ -0.104055980000000, 0.000000000000000, 0.661700050000000 ]- # 12 (Cu) - [ 0.498304280000000, 0.000000000000000, 0.036442930000000 ] - [ 0.000000000000000, 0.830700990000000, 0.000000000000000 ] - [ 0.104055980000000, 0.000000000000000, 0.661700050000000 ]- # 13 (Er) - 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