# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0b4c976d-5750-476c-9953-1c699fc85a02/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 Ca(LaTe2)2 / I-42d (122) / materials id 36031](https://mdr.nims.go.jp/datasets/7b432616-f30f-47d1-a614-e0e0f3a013ce) ## 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: "I-42d" number: 122 Hall_symbol: "I -4 2bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -4.736769050000000, 4.736769050000000, 4.791761945000000 ] # a - [ 4.736769050000000, -4.736769050000000, 4.791761945000000 ] # b - [ 4.736769050000000, 4.736769050000000, -4.791761945000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: La # 3 coordinates: [ 0.749334920000000, 0.125000000000000, 0.124334920000000 ] mass: 138.905470 - symbol: La # 4 coordinates: [ 0.875000000000000, 0.999334920000000, 0.624334920000000 ] mass: 138.905470 - symbol: La # 5 coordinates: [ 0.000665080000000, 0.625000000000000, 0.875665080000000 ] mass: 138.905470 - symbol: La # 6 coordinates: [ 0.375000000000000, 0.250665080000000, 0.375665080000000 ] mass: 138.905470 - symbol: Te # 7 coordinates: [ 0.773945260000000, 0.526616000000000, 0.398817300000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.976054740000000, 0.874872040000000, 0.252670740000000 ] mass: 127.600000 - symbol: Te # 9 coordinates: [ 0.276616000000000, 0.023945260000000, 0.898817300000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.125127960000000, 0.377798700000000, 0.101182700000000 ] mass: 127.600000 - symbol: Te # 11 coordinates: [ 0.127798700000000, 0.375127960000000, 0.601182700000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.624872040000000, 0.226054740000000, 0.752670740000000 ] mass: 127.600000 - symbol: Te # 13 coordinates: [ 0.473384000000000, 0.872201300000000, 0.247329260000000 ] mass: 127.600000 - symbol: Te # 14 coordinates: [ 0.622201300000000, 0.723384000000000, 0.747329260000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.105557183540540, 0.104345751257891 ] # a* - [ 0.105557183540540, 0.000000000000000, 0.104345751257891 ] # b* - [ 0.105557183540540, 0.105557183540540, 0.000000000000000 ] # c*unit_cell: lattice: - [ 9.473538100000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.473538100000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.583523890000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: La # 5 coordinates: [ 0.750000000000000, 0.374334920000000, 0.375000000000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 6 coordinates: [ 0.374334920000000, 0.250000000000000, 0.625000000000000 ] mass: 138.905470 reduced_to: 6 - symbol: La # 7 coordinates: [ 0.250000000000000, 0.625665080000000, 0.375000000000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 8 coordinates: [ 0.125665080000000, 0.250000000000000, 0.125000000000000 ] mass: 138.905470 reduced_to: 8 - symbol: La # 9 coordinates: [ 0.250000000000000, 0.874334920000000, 0.875000000000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 10 coordinates: [ 0.874334920000000, 0.750000000000000, 0.125000000000000 ] mass: 138.905470 reduced_to: 6 - symbol: La # 11 coordinates: [ 0.750000000000000, 0.125665080000000, 0.875000000000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 12 coordinates: [ 0.625665080000000, 0.750000000000000, 0.625000000000000 ] mass: 138.905470 reduced_to: 8 - symbol: Te # 13 coordinates: [ 0.075744020000000, 0.323073280000000, 0.450871980000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.075744020000000, 0.176926720000000, 0.799128020000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 15 coordinates: [ 0.323073280000000, 0.575744020000000, 0.700871980000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.176926720000000, 0.924255980000000, 0.200871980000000 ] mass: 127.600000 reduced_to: 16 - symbol: Te # 17 coordinates: [ 0.424255980000000, 0.176926720000000, 0.950871980000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.676926720000000, 0.075744020000000, 0.549128020000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 19 coordinates: [ 0.323073280000000, 0.924255980000000, 0.549128020000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 20 coordinates: [ 0.924255980000000, 0.823073280000000, 0.799128020000000 ] mass: 127.600000 reduced_to: 20 - symbol: Te # 21 coordinates: [ 0.575744020000000, 0.823073280000000, 0.950871980000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 22 coordinates: [ 0.575744020000000, 0.676926720000000, 0.299128020000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 23 coordinates: [ 0.823073280000000, 0.075744020000000, 0.200871980000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 24 coordinates: [ 0.676926720000000, 0.424255980000000, 0.700871980000000 ] mass: 127.600000 reduced_to: 16 - symbol: Te # 25 coordinates: [ 0.924255980000000, 0.676926720000000, 0.450871980000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 26 coordinates: [ 0.176926720000000, 0.575744020000000, 0.049128020000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 27 coordinates: [ 0.823073280000000, 0.424255980000000, 0.049128020000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 28 coordinates: [ 0.424255980000000, 0.323073280000000, 0.299128020000000 ] mass: 127.600000 reduced_to: 20supercell: lattice: - [ 18.947076200000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 18.947076200000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.583523890000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: La # 17 coordinates: [ 0.375000000000000, 0.187167460000000, 0.375000000000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 18 coordinates: [ 0.875000000000000, 0.187167460000000, 0.375000000000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 19 coordinates: [ 0.375000000000000, 0.687167460000000, 0.375000000000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 20 coordinates: [ 0.875000000000000, 0.687167460000000, 0.375000000000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 21 coordinates: [ 0.187167460000000, 0.125000000000000, 0.625000000000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 22 coordinates: [ 0.687167460000000, 0.125000000000000, 0.625000000000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 23 coordinates: [ 0.187167460000000, 0.625000000000000, 0.625000000000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 24 coordinates: [ 0.687167460000000, 0.625000000000000, 0.625000000000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 25 coordinates: [ 0.125000000000000, 0.312832540000000, 0.375000000000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 26 coordinates: [ 0.625000000000000, 0.312832540000000, 0.375000000000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 27 coordinates: [ 0.125000000000000, 0.812832540000000, 0.375000000000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 28 coordinates: [ 0.625000000000000, 0.812832540000000, 0.375000000000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 29 coordinates: [ 0.062832540000000, 0.125000000000000, 0.125000000000000 ] mass: 138.905470 reduced_to: 29 - symbol: La # 30 coordinates: [ 0.562832540000000, 0.125000000000000, 0.125000000000000 ] mass: 138.905470 reduced_to: 29 - symbol: La # 31 coordinates: [ 0.062832540000000, 0.625000000000000, 0.125000000000000 ] mass: 138.905470 reduced_to: 29 - symbol: La # 32 coordinates: [ 0.562832540000000, 0.625000000000000, 0.125000000000000 ] mass: 138.905470 reduced_to: 29 - symbol: La # 33 coordinates: [ 0.125000000000000, 0.437167460000000, 0.875000000000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 34 coordinates: [ 0.625000000000000, 0.437167460000000, 0.875000000000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 35 coordinates: [ 0.125000000000000, 0.937167460000000, 0.875000000000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 36 coordinates: [ 0.625000000000000, 0.937167460000000, 0.875000000000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 37 coordinates: [ 0.437167460000000, 0.375000000000000, 0.125000000000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 38 coordinates: [ 0.937167460000000, 0.375000000000000, 0.125000000000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 39 coordinates: [ 0.437167460000000, 0.875000000000000, 0.125000000000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 40 coordinates: [ 0.937167460000000, 0.875000000000000, 0.125000000000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 41 coordinates: [ 0.375000000000000, 0.062832540000000, 0.875000000000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 42 coordinates: [ 0.875000000000000, 0.062832540000000, 0.875000000000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 43 coordinates: [ 0.375000000000000, 0.562832540000000, 0.875000000000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 44 coordinates: [ 0.875000000000000, 0.562832540000000, 0.875000000000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 45 coordinates: [ 0.312832540000000, 0.375000000000000, 0.625000000000000 ] mass: 138.905470 reduced_to: 29 - symbol: La # 46 coordinates: [ 0.812832540000000, 0.375000000000000, 0.625000000000000 ] mass: 138.905470 reduced_to: 29 - symbol: La # 47 coordinates: [ 0.312832540000000, 0.875000000000000, 0.625000000000000 ] mass: 138.905470 reduced_to: 29 - symbol: La # 48 coordinates: [ 0.812832540000000, 0.875000000000000, 0.625000000000000 ] mass: 138.905470 reduced_to: 29 - symbol: Te # 49 coordinates: [ 0.037872010000000, 0.161536640000000, 0.450871980000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.537872010000000, 0.161536640000000, 0.450871980000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.037872010000000, 0.661536640000000, 0.450871980000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.537872010000000, 0.661536640000000, 0.450871980000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 53 coordinates: [ 0.037872010000000, 0.088463360000000, 0.799128020000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 54 coordinates: [ 0.537872010000000, 0.088463360000000, 0.799128020000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 55 coordinates: [ 0.037872010000000, 0.588463360000000, 0.799128020000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 56 coordinates: [ 0.537872010000000, 0.588463360000000, 0.799128020000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 57 coordinates: [ 0.161536640000000, 0.287872010000000, 0.700871980000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 58 coordinates: [ 0.661536640000000, 0.287872010000000, 0.700871980000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 59 coordinates: [ 0.161536640000000, 0.787872010000000, 0.700871980000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 60 coordinates: [ 0.661536640000000, 0.787872010000000, 0.700871980000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 61 coordinates: [ 0.088463360000000, 0.462127990000000, 0.200871980000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 62 coordinates: [ 0.588463360000000, 0.462127990000000, 0.200871980000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 63 coordinates: [ 0.088463360000000, 0.962127990000000, 0.200871980000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 64 coordinates: [ 0.588463360000000, 0.962127990000000, 0.200871980000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 65 coordinates: [ 0.212127990000000, 0.088463360000000, 0.950871980000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 66 coordinates: [ 0.712127990000000, 0.088463360000000, 0.950871980000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 67 coordinates: [ 0.212127990000000, 0.588463360000000, 0.950871980000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 68 coordinates: [ 0.712127990000000, 0.588463360000000, 0.950871980000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 69 coordinates: [ 0.338463360000000, 0.037872010000000, 0.549128020000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 70 coordinates: [ 0.838463360000000, 0.037872010000000, 0.549128020000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 71 coordinates: [ 0.338463360000000, 0.537872010000000, 0.549128020000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 72 coordinates: [ 0.838463360000000, 0.537872010000000, 0.549128020000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 73 coordinates: [ 0.161536640000000, 0.462127990000000, 0.549128020000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.661536640000000, 0.462127990000000, 0.549128020000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 75 coordinates: [ 0.161536640000000, 0.962127990000000, 0.549128020000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 76 coordinates: [ 0.661536640000000, 0.962127990000000, 0.549128020000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 77 coordinates: [ 0.462127990000000, 0.411536640000000, 0.799128020000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 78 coordinates: [ 0.962127990000000, 0.411536640000000, 0.799128020000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 79 coordinates: [ 0.462127990000000, 0.911536640000000, 0.799128020000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 80 coordinates: [ 0.962127990000000, 0.911536640000000, 0.799128020000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 81 coordinates: [ 0.287872010000000, 0.411536640000000, 0.950871980000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 82 coordinates: [ 0.787872010000000, 0.411536640000000, 0.950871980000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 83 coordinates: [ 0.287872010000000, 0.911536640000000, 0.950871980000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 84 coordinates: [ 0.787872010000000, 0.911536640000000, 0.950871980000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 85 coordinates: [ 0.287872010000000, 0.338463360000000, 0.299128020000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 86 coordinates: [ 0.787872010000000, 0.338463360000000, 0.299128020000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 87 coordinates: [ 0.287872010000000, 0.838463360000000, 0.299128020000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 88 coordinates: [ 0.787872010000000, 0.838463360000000, 0.299128020000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 89 coordinates: [ 0.411536640000000, 0.037872010000000, 0.200871980000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 90 coordinates: [ 0.911536640000000, 0.037872010000000, 0.200871980000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 91 coordinates: [ 0.411536640000000, 0.537872010000000, 0.200871980000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 92 coordinates: [ 0.911536640000000, 0.537872010000000, 0.200871980000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 93 coordinates: [ 0.338463360000000, 0.212127990000000, 0.700871980000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 94 coordinates: [ 0.838463360000000, 0.212127990000000, 0.700871980000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 95 coordinates: [ 0.338463360000000, 0.712127990000000, 0.700871980000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 96 coordinates: [ 0.838463360000000, 0.712127990000000, 0.700871980000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 97 coordinates: [ 0.462127990000000, 0.338463360000000, 0.450871980000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 98 coordinates: [ 0.962127990000000, 0.338463360000000, 0.450871980000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 99 coordinates: [ 0.462127990000000, 0.838463360000000, 0.450871980000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 100 coordinates: [ 0.962127990000000, 0.838463360000000, 0.450871980000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 101 coordinates: [ 0.088463360000000, 0.287872010000000, 0.049128020000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 102 coordinates: [ 0.588463360000000, 0.287872010000000, 0.049128020000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 103 coordinates: [ 0.088463360000000, 0.787872010000000, 0.049128020000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 104 coordinates: [ 0.588463360000000, 0.787872010000000, 0.049128020000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 105 coordinates: [ 0.411536640000000, 0.212127990000000, 0.049128020000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 106 coordinates: [ 0.911536640000000, 0.212127990000000, 0.049128020000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 107 coordinates: [ 0.411536640000000, 0.712127990000000, 0.049128020000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 108 coordinates: [ 0.911536640000000, 0.712127990000000, 0.049128020000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 109 coordinates: [ 0.212127990000000, 0.161536640000000, 0.299128020000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 110 coordinates: [ 0.712127990000000, 0.161536640000000, 0.299128020000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 111 coordinates: [ 0.212127990000000, 0.661536640000000, 0.299128020000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 112 coordinates: [ 0.712127990000000, 0.661536640000000, 0.299128020000000 ] mass: 127.600000 reduced_to: 77born_effective_charge:- # 1 (Ca) - [ 2.540908170000000, -0.086627800000000, -0.000000000000000 ] - [ 0.086627800000000, 2.540908170000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.025761230000000 ]- # 2 (Ca) - [ 2.540908170000000, 0.086627800000000, 0.000000000000000 ] - [ -0.086627800000000, 2.540908170000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.025761230000000 ]- # 3 (La) - [ 4.347260420000000, 0.000000000000000, -0.425223090000000 ] - [ -0.000000000000000, 4.163745540000000, 0.000000000000000 ] - [ 0.048866510000000, 0.000000000000000, 3.893403510000000 ]- # 4 (La) - [ 4.163745540000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 4.347260420000000, -0.425223090000000 ] - [ -0.000000000000000, 0.048866510000000, 3.893403510000000 ]- # 5 (La) - [ 4.347260420000000, 0.000000000000000, 0.425223090000000 ] - [ -0.000000000000000, 4.163745540000000, -0.000000000000000 ] - [ -0.048866510000000, -0.000000000000000, 3.893403510000000 ]- # 6 (La) - [ 4.163745540000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 4.347260420000000, 0.425223090000000 ] - [ 0.000000000000000, -0.048866510000000, 3.893403510000000 ]- # 7 (Te) - [ -3.146099050000000, -0.081109940000000, -0.128379940000000 ] - [ -0.135709270000000, -2.379858010000000, -0.154940390000000 ] - [ -0.414417250000000, 0.001794340000000, -2.703142060000000 ]- # 8 (Te) - [ -3.146099050000000, 0.081109940000000, 0.128379940000000 ] - [ 0.135709270000000, -2.379858010000000, -0.154940390000000 ] - [ 0.414417250000000, 0.001794340000000, -2.703142060000000 ]- # 9 (Te) - [ -2.379858010000000, -0.135709270000000, -0.154940390000000 ] - [ -0.081109940000000, -3.146099050000000, -0.128379940000000 ] - [ 0.001794340000000, -0.414417250000000, -2.703142060000000 ]- # 10 (Te) - [ -2.379858010000000, -0.135709270000000, 0.154940390000000 ] - [ -0.081109940000000, -3.146099050000000, 0.128379940000000 ] - [ -0.001794340000000, 0.414417250000000, -2.703142060000000 ]- # 11 (Te) - [ -3.146099050000000, -0.081109940000000, 0.128379940000000 ] - [ -0.135709270000000, -2.379858010000000, 0.154940390000000 ] - [ 0.414417250000000, -0.001794340000000, -2.703142060000000 ]- # 12 (Te) - [ -2.379858010000000, 0.135709270000000, -0.154940390000000 ] - [ 0.081109940000000, -3.146099050000000, 0.128379940000000 ] - [ 0.001794340000000, 0.414417250000000, -2.703142060000000 ]- # 13 (Te) - [ -2.379858010000000, 0.135709270000000, 0.154940390000000 ] - [ 0.081109940000000, -3.146099050000000, -0.128379940000000 ] - [ -0.001794340000000, -0.414417250000000, -2.703142060000000 ]- # 14 (Te) - [ -3.146099050000000, 0.081109940000000, -0.128379940000000 ] - [ 0.135709270000000, -2.379858010000000, 0.154940390000000 ] - [ -0.414417250000000, -0.001794340000000, -2.703142060000000 ]dielectric_constant: - [ 12.446761739999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 12.446761739999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 12.401264550000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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