# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e150b66f-7399-485f-a42a-325eec526c59/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 Tb2BaTe4 / Pnma (62) / materials id 17153](https://mdr.nims.go.jp/datasets/d3a3e255-4be2-4833-8e73-9348796fd6f2) ## 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, 1 ]primitive_cell: lattice: - [ 13.608921949999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.429284230000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.070079480000000 ] # c points: - symbol: Te # 1 coordinates: [ 0.975824210000000, 0.250000000000000, 0.283358390000000 ] mass: 127.600000 - symbol: Te # 2 coordinates: [ 0.024175790000000, 0.750000000000000, 0.716641610000000 ] mass: 127.600000 - symbol: Te # 3 coordinates: [ 0.475824210000000, 0.250000000000000, 0.216641610000000 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.524175790000000, 0.750000000000000, 0.783358390000000 ] mass: 127.600000 - symbol: Te # 5 coordinates: [ 0.869372600000000, 0.250000000000000, 0.527118360000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.130627400000000, 0.750000000000000, 0.472881640000000 ] mass: 127.600000 - symbol: Te # 7 coordinates: [ 0.369372600000000, 0.250000000000000, 0.972881640000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.630627400000000, 0.750000000000000, 0.027118360000000 ] mass: 127.600000 - symbol: Te # 9 coordinates: [ 0.792262720000000, 0.250000000000000, 0.835907960000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.207737280000000, 0.750000000000000, 0.164092040000000 ] mass: 127.600000 - symbol: Te # 11 coordinates: [ 0.292262720000000, 0.250000000000000, 0.664092040000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.707737280000000, 0.750000000000000, 0.335907960000000 ] mass: 127.600000 - symbol: Te # 13 coordinates: [ 0.911995310000000, 0.750000000000000, 0.078726030000000 ] mass: 127.600000 - symbol: Te # 14 coordinates: [ 0.088004690000000, 0.250000000000000, 0.921273970000000 ] mass: 127.600000 - symbol: Te # 15 coordinates: [ 0.411995310000000, 0.750000000000000, 0.421273970000000 ] mass: 127.600000 - symbol: Te # 16 coordinates: [ 0.588004690000000, 0.250000000000000, 0.578726030000000 ] mass: 127.600000 - symbol: Ba # 17 coordinates: [ 0.758492510000000, 0.750000000000000, 0.668159450000000 ] mass: 137.327000 - symbol: Ba # 18 coordinates: [ 0.241507490000000, 0.250000000000000, 0.331840550000000 ] mass: 137.327000 - symbol: Ba # 19 coordinates: [ 0.258492510000000, 0.750000000000000, 0.831840550000000 ] mass: 137.327000 - symbol: Ba # 20 coordinates: [ 0.741507490000000, 0.250000000000000, 0.168159450000000 ] mass: 137.327000 - symbol: Tb # 21 coordinates: [ 0.578335060000000, 0.250000000000000, 0.903273300000000 ] mass: 158.925350 - symbol: Tb # 22 coordinates: [ 0.421664940000000, 0.750000000000000, 0.096726700000000 ] mass: 158.925350 - symbol: Tb # 23 coordinates: [ 0.078335060000000, 0.250000000000000, 0.596726700000000 ] mass: 158.925350 - symbol: Tb # 24 coordinates: [ 0.921664940000000, 0.750000000000000, 0.403273300000000 ] mass: 158.925350 - symbol: Tb # 25 coordinates: [ 0.436264690000000, 0.750000000000000, 0.608650130000000 ] mass: 158.925350 - symbol: Tb # 26 coordinates: [ 0.563735310000000, 0.250000000000000, 0.391349870000000 ] mass: 158.925350 - symbol: Tb # 27 coordinates: [ 0.936264690000000, 0.750000000000000, 0.891349870000000 ] mass: 158.925350 - symbol: Tb # 28 coordinates: [ 0.063735310000000, 0.250000000000000, 0.108650130000000 ] mass: 158.925350 reciprocal_lattice: # without 2pi - [ 0.073481206202377, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.225770112747991, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.062227445809745 ] # c*unit_cell: lattice: - [ 13.608921949999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.429284230000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.070079480000000 ] # c points: - symbol: Te # 1 coordinates: [ 0.975824210000000, 0.250000000000000, 0.283358390000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 2 coordinates: [ 0.024175790000000, 0.750000000000000, 0.716641610000000 ] mass: 127.600000 reduced_to: 2 - symbol: Te # 3 coordinates: [ 0.475824210000000, 0.250000000000000, 0.216641610000000 ] mass: 127.600000 reduced_to: 3 - symbol: Te # 4 coordinates: [ 0.524175790000000, 0.750000000000000, 0.783358390000000 ] mass: 127.600000 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.869372600000000, 0.250000000000000, 0.527118360000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.130627400000000, 0.750000000000000, 0.472881640000000 ] mass: 127.600000 reduced_to: 6 - symbol: Te # 7 coordinates: [ 0.369372600000000, 0.250000000000000, 0.972881640000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.630627400000000, 0.750000000000000, 0.027118360000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.792262720000000, 0.250000000000000, 0.835907960000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.207737280000000, 0.750000000000000, 0.164092040000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 11 coordinates: [ 0.292262720000000, 0.250000000000000, 0.664092040000000 ] mass: 127.600000 reduced_to: 11 - symbol: Te # 12 coordinates: [ 0.707737280000000, 0.750000000000000, 0.335907960000000 ] mass: 127.600000 reduced_to: 12 - symbol: Te # 13 coordinates: [ 0.911995310000000, 0.750000000000000, 0.078726030000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.088004690000000, 0.250000000000000, 0.921273970000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 15 coordinates: [ 0.411995310000000, 0.750000000000000, 0.421273970000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.588004690000000, 0.250000000000000, 0.578726030000000 ] mass: 127.600000 reduced_to: 16 - symbol: Ba # 17 coordinates: [ 0.758492510000000, 0.750000000000000, 0.668159450000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.241507490000000, 0.250000000000000, 0.331840550000000 ] mass: 137.327000 reduced_to: 18 - symbol: Ba # 19 coordinates: [ 0.258492510000000, 0.750000000000000, 0.831840550000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 20 coordinates: [ 0.741507490000000, 0.250000000000000, 0.168159450000000 ] mass: 137.327000 reduced_to: 20 - symbol: Tb # 21 coordinates: [ 0.578335060000000, 0.250000000000000, 0.903273300000000 ] mass: 158.925350 reduced_to: 21 - symbol: Tb # 22 coordinates: [ 0.421664940000000, 0.750000000000000, 0.096726700000000 ] mass: 158.925350 reduced_to: 22 - symbol: Tb # 23 coordinates: [ 0.078335060000000, 0.250000000000000, 0.596726700000000 ] mass: 158.925350 reduced_to: 23 - symbol: Tb # 24 coordinates: [ 0.921664940000000, 0.750000000000000, 0.403273300000000 ] mass: 158.925350 reduced_to: 24 - symbol: Tb # 25 coordinates: [ 0.436264690000000, 0.750000000000000, 0.608650130000000 ] mass: 158.925350 reduced_to: 25 - symbol: Tb # 26 coordinates: [ 0.563735310000000, 0.250000000000000, 0.391349870000000 ] mass: 158.925350 reduced_to: 26 - symbol: Tb # 27 coordinates: [ 0.936264690000000, 0.750000000000000, 0.891349870000000 ] mass: 158.925350 reduced_to: 27 - symbol: Tb # 28 coordinates: [ 0.063735310000000, 0.250000000000000, 0.108650130000000 ] mass: 158.925350 reduced_to: 28supercell: lattice: - [ 13.608921949999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.717136920000002, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.070079480000000 ] # c points: - symbol: Te # 1 coordinates: [ 0.975824210000000, 0.062500000000000, 0.283358390000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 2 coordinates: [ 0.975824210000000, 0.312500000000000, 0.283358390000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 3 coordinates: [ 0.975824210000000, 0.562500000000000, 0.283358390000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 4 coordinates: [ 0.975824210000000, 0.812500000000000, 0.283358390000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 5 coordinates: [ 0.024175790000000, 0.187500000000000, 0.716641610000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.024175790000000, 0.437500000000000, 0.716641610000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 7 coordinates: [ 0.024175790000000, 0.687500000000000, 0.716641610000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 8 coordinates: [ 0.024175790000000, 0.937500000000000, 0.716641610000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 9 coordinates: [ 0.475824210000000, 0.062500000000000, 0.216641610000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.475824210000000, 0.312500000000000, 0.216641610000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 11 coordinates: [ 0.475824210000000, 0.562500000000000, 0.216641610000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 12 coordinates: [ 0.475824210000000, 0.812500000000000, 0.216641610000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 13 coordinates: [ 0.524175790000000, 0.187500000000000, 0.783358390000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.524175790000000, 0.437500000000000, 0.783358390000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 15 coordinates: [ 0.524175790000000, 0.687500000000000, 0.783358390000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 16 coordinates: [ 0.524175790000000, 0.937500000000000, 0.783358390000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 17 coordinates: [ 0.869372600000000, 0.062500000000000, 0.527118360000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.869372600000000, 0.312500000000000, 0.527118360000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 19 coordinates: [ 0.869372600000000, 0.562500000000000, 0.527118360000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 20 coordinates: [ 0.869372600000000, 0.812500000000000, 0.527118360000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 21 coordinates: [ 0.130627400000000, 0.187500000000000, 0.472881640000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.130627400000000, 0.437500000000000, 0.472881640000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 23 coordinates: [ 0.130627400000000, 0.687500000000000, 0.472881640000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 24 coordinates: [ 0.130627400000000, 0.937500000000000, 0.472881640000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 25 coordinates: [ 0.369372600000000, 0.062500000000000, 0.972881640000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 26 coordinates: [ 0.369372600000000, 0.312500000000000, 0.972881640000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 27 coordinates: [ 0.369372600000000, 0.562500000000000, 0.972881640000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 28 coordinates: [ 0.369372600000000, 0.812500000000000, 0.972881640000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 29 coordinates: [ 0.630627400000000, 0.187500000000000, 0.027118360000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 30 coordinates: [ 0.630627400000000, 0.437500000000000, 0.027118360000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 31 coordinates: [ 0.630627400000000, 0.687500000000000, 0.027118360000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 32 coordinates: [ 0.630627400000000, 0.937500000000000, 0.027118360000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 33 coordinates: [ 0.792262720000000, 0.062500000000000, 0.835907960000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 34 coordinates: [ 0.792262720000000, 0.312500000000000, 0.835907960000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 35 coordinates: [ 0.792262720000000, 0.562500000000000, 0.835907960000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 36 coordinates: [ 0.792262720000000, 0.812500000000000, 0.835907960000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 37 coordinates: [ 0.207737280000000, 0.187500000000000, 0.164092040000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 38 coordinates: [ 0.207737280000000, 0.437500000000000, 0.164092040000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 39 coordinates: [ 0.207737280000000, 0.687500000000000, 0.164092040000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 40 coordinates: [ 0.207737280000000, 0.937500000000000, 0.164092040000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 41 coordinates: [ 0.292262720000000, 0.062500000000000, 0.664092040000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 42 coordinates: [ 0.292262720000000, 0.312500000000000, 0.664092040000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 43 coordinates: [ 0.292262720000000, 0.562500000000000, 0.664092040000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 44 coordinates: [ 0.292262720000000, 0.812500000000000, 0.664092040000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 45 coordinates: [ 0.707737280000000, 0.187500000000000, 0.335907960000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 46 coordinates: [ 0.707737280000000, 0.437500000000000, 0.335907960000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 47 coordinates: [ 0.707737280000000, 0.687500000000000, 0.335907960000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 48 coordinates: [ 0.707737280000000, 0.937500000000000, 0.335907960000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 49 coordinates: [ 0.911995310000000, 0.187500000000000, 0.078726030000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.911995310000000, 0.437500000000000, 0.078726030000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.911995310000000, 0.687500000000000, 0.078726030000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.911995310000000, 0.937500000000000, 0.078726030000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 53 coordinates: [ 0.088004690000000, 0.062500000000000, 0.921273970000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 54 coordinates: [ 0.088004690000000, 0.312500000000000, 0.921273970000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 55 coordinates: [ 0.088004690000000, 0.562500000000000, 0.921273970000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 56 coordinates: [ 0.088004690000000, 0.812500000000000, 0.921273970000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 57 coordinates: [ 0.411995310000000, 0.187500000000000, 0.421273970000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 58 coordinates: [ 0.411995310000000, 0.437500000000000, 0.421273970000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 59 coordinates: [ 0.411995310000000, 0.687500000000000, 0.421273970000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 60 coordinates: [ 0.411995310000000, 0.937500000000000, 0.421273970000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 61 coordinates: [ 0.588004690000000, 0.062500000000000, 0.578726030000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 62 coordinates: [ 0.588004690000000, 0.312500000000000, 0.578726030000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 63 coordinates: [ 0.588004690000000, 0.562500000000000, 0.578726030000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 64 coordinates: [ 0.588004690000000, 0.812500000000000, 0.578726030000000 ] mass: 127.600000 reduced_to: 61 - symbol: Ba # 65 coordinates: [ 0.758492510000000, 0.187500000000000, 0.668159450000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 66 coordinates: [ 0.758492510000000, 0.437500000000000, 0.668159450000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 67 coordinates: [ 0.758492510000000, 0.687500000000000, 0.668159450000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 68 coordinates: [ 0.758492510000000, 0.937500000000000, 0.668159450000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 69 coordinates: [ 0.241507490000000, 0.062500000000000, 0.331840550000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 70 coordinates: [ 0.241507490000000, 0.312500000000000, 0.331840550000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 71 coordinates: [ 0.241507490000000, 0.562500000000000, 0.331840550000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 72 coordinates: [ 0.241507490000000, 0.812500000000000, 0.331840550000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 73 coordinates: [ 0.258492510000000, 0.187500000000000, 0.831840550000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 74 coordinates: [ 0.258492510000000, 0.437500000000000, 0.831840550000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 75 coordinates: [ 0.258492510000000, 0.687500000000000, 0.831840550000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 76 coordinates: [ 0.258492510000000, 0.937500000000000, 0.831840550000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 77 coordinates: [ 0.741507490000000, 0.062500000000000, 0.168159450000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 78 coordinates: [ 0.741507490000000, 0.312500000000000, 0.168159450000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 79 coordinates: [ 0.741507490000000, 0.562500000000000, 0.168159450000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 80 coordinates: [ 0.741507490000000, 0.812500000000000, 0.168159450000000 ] mass: 137.327000 reduced_to: 77 - symbol: Tb # 81 coordinates: [ 0.578335060000000, 0.062500000000000, 0.903273300000000 ] mass: 158.925350 reduced_to: 81 - symbol: Tb # 82 coordinates: [ 0.578335060000000, 0.312500000000000, 0.903273300000000 ] mass: 158.925350 reduced_to: 81 - symbol: Tb # 83 coordinates: [ 0.578335060000000, 0.562500000000000, 0.903273300000000 ] mass: 158.925350 reduced_to: 81 - symbol: Tb # 84 coordinates: [ 0.578335060000000, 0.812500000000000, 0.903273300000000 ] mass: 158.925350 reduced_to: 81 - symbol: Tb # 85 coordinates: [ 0.421664940000000, 0.187500000000000, 0.096726700000000 ] mass: 158.925350 reduced_to: 85 - symbol: Tb # 86 coordinates: [ 0.421664940000000, 0.437500000000000, 0.096726700000000 ] mass: 158.925350 reduced_to: 85 - symbol: Tb # 87 coordinates: [ 0.421664940000000, 0.687500000000000, 0.096726700000000 ] mass: 158.925350 reduced_to: 85 - symbol: Tb # 88 coordinates: [ 0.421664940000000, 0.937500000000000, 0.096726700000000 ] mass: 158.925350 reduced_to: 85 - symbol: Tb # 89 coordinates: [ 0.078335060000000, 0.062500000000000, 0.596726700000000 ] mass: 158.925350 reduced_to: 89 - symbol: Tb # 90 coordinates: [ 0.078335060000000, 0.312500000000000, 0.596726700000000 ] mass: 158.925350 reduced_to: 89 - symbol: Tb # 91 coordinates: [ 0.078335060000000, 0.562500000000000, 0.596726700000000 ] mass: 158.925350 reduced_to: 89 - symbol: Tb # 92 coordinates: [ 0.078335060000000, 0.812500000000000, 0.596726700000000 ] mass: 158.925350 reduced_to: 89 - symbol: Tb # 93 coordinates: [ 0.921664940000000, 0.187500000000000, 0.403273300000000 ] mass: 158.925350 reduced_to: 93 - symbol: Tb # 94 coordinates: [ 0.921664940000000, 0.437500000000000, 0.403273300000000 ] mass: 158.925350 reduced_to: 93 - symbol: Tb # 95 coordinates: [ 0.921664940000000, 0.687500000000000, 0.403273300000000 ] mass: 158.925350 reduced_to: 93 - symbol: Tb # 96 coordinates: [ 0.921664940000000, 0.937500000000000, 0.403273300000000 ] mass: 158.925350 reduced_to: 93 - symbol: Tb # 97 coordinates: [ 0.436264690000000, 0.187500000000000, 0.608650130000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 98 coordinates: [ 0.436264690000000, 0.437500000000000, 0.608650130000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 99 coordinates: [ 0.436264690000000, 0.687500000000000, 0.608650130000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 100 coordinates: [ 0.436264690000000, 0.937500000000000, 0.608650130000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 101 coordinates: [ 0.563735310000000, 0.062500000000000, 0.391349870000000 ] mass: 158.925350 reduced_to: 101 - symbol: Tb # 102 coordinates: [ 0.563735310000000, 0.312500000000000, 0.391349870000000 ] mass: 158.925350 reduced_to: 101 - symbol: Tb # 103 coordinates: [ 0.563735310000000, 0.562500000000000, 0.391349870000000 ] mass: 158.925350 reduced_to: 101 - symbol: Tb # 104 coordinates: [ 0.563735310000000, 0.812500000000000, 0.391349870000000 ] mass: 158.925350 reduced_to: 101 - symbol: Tb # 105 coordinates: [ 0.936264690000000, 0.187500000000000, 0.891349870000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 106 coordinates: [ 0.936264690000000, 0.437500000000000, 0.891349870000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 107 coordinates: [ 0.936264690000000, 0.687500000000000, 0.891349870000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 108 coordinates: [ 0.936264690000000, 0.937500000000000, 0.891349870000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 109 coordinates: [ 0.063735310000000, 0.062500000000000, 0.108650130000000 ] mass: 158.925350 reduced_to: 109 - symbol: Tb # 110 coordinates: [ 0.063735310000000, 0.312500000000000, 0.108650130000000 ] mass: 158.925350 reduced_to: 109 - symbol: Tb # 111 coordinates: [ 0.063735310000000, 0.562500000000000, 0.108650130000000 ] mass: 158.925350 reduced_to: 109 - symbol: Tb # 112 coordinates: [ 0.063735310000000, 0.812500000000000, 0.108650130000000 ] mass: 158.925350 reduced_to: 109born_effective_charge:- # 1 (Te) - [ -1.967963710000000, 0.000000000000000, 0.556240580000000 ] - [ 0.000000000000000, -2.891323520000000, 0.000000000000000 ] - [ 0.786892370000000, 0.000000000000000, -3.781783890000000 ]- # 2 (Te) - [ -1.967963710000000, 0.000000000000000, 0.556240580000000 ] - [ 0.000000000000000, -2.891323520000000, 0.000000000000000 ] - [ 0.786892370000000, 0.000000000000000, -3.781783890000000 ]- # 3 (Te) - [ -1.967963710000000, 0.000000000000000, -0.556240580000000 ] - [ 0.000000000000000, -2.891323520000000, 0.000000000000000 ] - [ -0.786892370000000, 0.000000000000000, -3.781783890000000 ]- # 4 (Te) - [ -1.967963710000000, 0.000000000000000, -0.556240580000000 ] - [ 0.000000000000000, -2.891323520000000, 0.000000000000000 ] - [ -0.786892370000000, 0.000000000000000, -3.781783890000000 ]- # 5 (Te) - [ -2.440962780000000, 0.000000000000000, 0.131894760000000 ] - [ 0.000000000000000, -3.406632710000000, 0.000000000000000 ] - [ 0.148223500000000, 0.000000000000000, -2.985171050000000 ]- # 6 (Te) - [ -2.440962780000000, 0.000000000000000, 0.131894760000000 ] - [ 0.000000000000000, -3.406632710000000, 0.000000000000000 ] - [ 0.148223500000000, 0.000000000000000, -2.985171050000000 ]- # 7 (Te) - [ -2.440962780000000, 0.000000000000000, -0.131894760000000 ] - [ 0.000000000000000, -3.406632710000000, 0.000000000000000 ] - [ -0.148223500000000, 0.000000000000000, -2.985171050000000 ]- # 8 (Te) - [ -2.440962780000000, 0.000000000000000, -0.131894760000000 ] - [ 0.000000000000000, -3.406632710000000, 0.000000000000000 ] - [ -0.148223500000000, 0.000000000000000, -2.985171050000000 ]- # 9 (Te) - 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[ 0.000000000000000, 2.602757900000000, 0.000000000000000 ] - [ 0.207025940000000, 0.000000000000000, 2.988618970000000 ]- # 20 (Ba) - [ 3.132061790000000, 0.000000000000000, -0.043957660000000 ] - [ 0.000000000000000, 2.602757900000000, 0.000000000000000 ] - [ 0.207025940000000, 0.000000000000000, 2.988618970000000 ]- # 21 (Tb) - [ 3.890043870000000, 0.000000000000000, -0.444073620000000 ] - [ 0.000000000000000, 5.317620650000000, 0.000000000000000 ] - [ -0.260210680000000, 0.000000000000000, 3.964367770000000 ]- # 22 (Tb) - [ 3.890043870000000, 0.000000000000000, -0.444073620000000 ] - [ 0.000000000000000, 5.317620650000000, 0.000000000000000 ] - [ -0.260210680000000, 0.000000000000000, 3.964367770000000 ]- # 23 (Tb) - [ 3.890043870000000, 0.000000000000000, 0.444073620000000 ] - [ 0.000000000000000, 5.317620650000000, 0.000000000000000 ] - [ 0.260210680000000, 0.000000000000000, 3.964367770000000 ]- # 24 (Tb) - [ 3.890043870000000, 0.000000000000000, 0.444073620000000 ] - [ 0.000000000000000, 5.317620650000000, 0.000000000000000 ] - 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