# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/085cbff8-a0c1-4507-be48-fe7720b3d5b9/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 Ca3TeO6 / P2_1/c (14) / materials id 5279](https://mdr.nims.go.jp/datasets/23c546b4-0680-4cff-a755-91e380b04d1f) ## 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, 1 ]primitive_cell: lattice: - [ 5.549351230000000, 0.000000000000000, 0.003906280000000 ] # a - [ 0.000000000000000, 5.797965850000000, 0.000000000000000 ] # b - [ -5.509431980000000, 0.000000000000000, 8.000127150000001 ] # c points: - symbol: O # 1 coordinates: [ 0.243062850000000, 0.775841390000000, 0.571653210000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.756937150000000, 0.275841390000000, 0.928346790000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.756937150000000, 0.224158610000000, 0.428346790000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.243062850000000, 0.724158610000000, 0.071653210000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.665926170000000, 0.679541840000000, 0.449772480000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.334073830000000, 0.179541840000000, 0.050227520000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.334073830000000, 0.320458160000000, 0.550227520000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.665926170000000, 0.820458160000000, 0.949772480000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.889411200000000, 0.943708750000000, 0.773883860000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.110588800000000, 0.443708750000000, 0.726116140000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.110588800000000, 0.056291250000000, 0.226116140000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.889411200000000, 0.556291250000000, 0.273883860000000 ] mass: 15.999400 - symbol: Ca # 13 coordinates: [ 0.272016360000000, 0.445045070000000, 0.255452420000000 ] mass: 40.078000 - symbol: Ca # 14 coordinates: [ 0.727983640000000, 0.945045070000000, 0.244547580000000 ] mass: 40.078000 - symbol: Ca # 15 coordinates: [ 0.727983640000000, 0.554954930000000, 0.744547580000000 ] mass: 40.078000 - symbol: Ca # 16 coordinates: [ 0.272016360000000, 0.054954930000000, 0.755452420000000 ] mass: 40.078000 - symbol: Ca # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Te # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 - symbol: Te # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.180113931996558, 0.000000000000000, 0.124038710682915 ] # a* - [ 0.000000000000000, 0.172474282510650, 0.000000000000000 ] # b* - [ -0.000087945533501, 0.000000000000000, 0.124937448033590 ] # c*unit_cell: lattice: - [ 5.549351230000000, 0.000000000000000, 0.003906280000000 ] # a - [ 0.000000000000000, 5.797965850000000, 0.000000000000000 ] # b - [ -5.509431980000000, 0.000000000000000, 8.000127150000001 ] # c points: - symbol: O # 1 coordinates: [ 0.243062850000000, 0.775841390000000, 0.571653210000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.756937150000000, 0.275841390000000, 0.928346790000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.756937150000000, 0.224158610000000, 0.428346790000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.243062850000000, 0.724158610000000, 0.071653210000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.665926170000000, 0.679541840000000, 0.449772480000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.334073830000000, 0.179541840000000, 0.050227520000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.334073830000000, 0.320458160000000, 0.550227520000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.665926170000000, 0.820458160000000, 0.949772480000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.889411200000000, 0.943708750000000, 0.773883860000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.110588800000000, 0.443708750000000, 0.726116140000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.110588800000000, 0.056291250000000, 0.226116140000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.889411200000000, 0.556291250000000, 0.273883860000000 ] mass: 15.999400 reduced_to: 12 - symbol: Ca # 13 coordinates: [ 0.272016360000000, 0.445045070000000, 0.255452420000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.727983640000000, 0.945045070000000, 0.244547580000000 ] mass: 40.078000 reduced_to: 14 - symbol: Ca # 15 coordinates: [ 0.727983640000000, 0.554954930000000, 0.744547580000000 ] mass: 40.078000 reduced_to: 15 - symbol: Ca # 16 coordinates: [ 0.272016360000000, 0.054954930000000, 0.755452420000000 ] mass: 40.078000 reduced_to: 16 - symbol: Ca # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 18 - symbol: Te # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 20supercell: lattice: - [ 11.098702460000000, 0.000000000000000, 0.007812560000000 ] # a - [ 0.000000000000000, 11.595931700000000, 0.000000000000000 ] # b - [ -5.509431980000000, 0.000000000000000, 8.000127150000001 ] # c points: - symbol: O # 1 coordinates: [ 0.121531425000000, 0.387920695000000, 0.571653210000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.621531425000000, 0.387920695000000, 0.571653210000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.121531425000000, 0.887920695000000, 0.571653210000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.621531425000000, 0.887920695000000, 0.571653210000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.378468575000000, 0.137920695000000, 0.928346790000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.878468575000000, 0.137920695000000, 0.928346790000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.378468575000000, 0.637920695000000, 0.928346790000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.878468575000000, 0.637920695000000, 0.928346790000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.378468575000000, 0.112079305000000, 0.428346790000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.878468575000000, 0.112079305000000, 0.428346790000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.378468575000000, 0.612079305000000, 0.428346790000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.878468575000000, 0.612079305000000, 0.428346790000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.121531425000000, 0.362079305000000, 0.071653210000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.621531425000000, 0.362079305000000, 0.071653210000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.121531425000000, 0.862079305000000, 0.071653210000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.621531425000000, 0.862079305000000, 0.071653210000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.332963085000000, 0.339770920000000, 0.449772480000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.832963085000000, 0.339770920000000, 0.449772480000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.332963085000000, 0.839770920000000, 0.449772480000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.832963085000000, 0.839770920000000, 0.449772480000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.167036915000000, 0.089770920000000, 0.050227520000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.667036915000000, 0.089770920000000, 0.050227520000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.167036915000000, 0.589770920000000, 0.050227520000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.667036915000000, 0.589770920000000, 0.050227520000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.167036915000000, 0.160229080000000, 0.550227520000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.667036915000000, 0.160229080000000, 0.550227520000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.167036915000000, 0.660229080000000, 0.550227520000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.667036915000000, 0.660229080000000, 0.550227520000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.332963085000000, 0.410229080000000, 0.949772480000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.832963085000000, 0.410229080000000, 0.949772480000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.332963085000000, 0.910229080000000, 0.949772480000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.832963085000000, 0.910229080000000, 0.949772480000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.444705600000000, 0.471854375000000, 0.773883860000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.944705600000000, 0.471854375000000, 0.773883860000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.444705600000000, 0.971854375000000, 0.773883860000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.944705600000000, 0.971854375000000, 0.773883860000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.055294400000000, 0.221854375000000, 0.726116140000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.555294400000000, 0.221854375000000, 0.726116140000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.055294400000000, 0.721854375000000, 0.726116140000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.555294400000000, 0.721854375000000, 0.726116140000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.055294400000000, 0.028145625000000, 0.226116140000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.555294400000000, 0.028145625000000, 0.226116140000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.055294400000000, 0.528145625000000, 0.226116140000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.555294400000000, 0.528145625000000, 0.226116140000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.444705600000000, 0.278145625000000, 0.273883860000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.944705600000000, 0.278145625000000, 0.273883860000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.444705600000000, 0.778145625000000, 0.273883860000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.944705600000000, 0.778145625000000, 0.273883860000000 ] mass: 15.999400 reduced_to: 45 - symbol: Ca # 49 coordinates: [ 0.136008180000000, 0.222522535000000, 0.255452420000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 50 coordinates: [ 0.636008180000000, 0.222522535000000, 0.255452420000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 51 coordinates: [ 0.136008180000000, 0.722522535000000, 0.255452420000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 52 coordinates: [ 0.636008180000000, 0.722522535000000, 0.255452420000000 ] mass: 40.078000 reduced_to: 49 - symbol: Ca # 53 coordinates: [ 0.363991820000000, 0.472522535000000, 0.244547580000000 ] mass: 40.078000 reduced_to: 53 - symbol: Ca # 54 coordinates: [ 0.863991820000000, 0.472522535000000, 0.244547580000000 ] mass: 40.078000 reduced_to: 53 - symbol: Ca # 55 coordinates: [ 0.363991820000000, 0.972522535000000, 0.244547580000000 ] mass: 40.078000 reduced_to: 53 - symbol: Ca # 56 coordinates: [ 0.863991820000000, 0.972522535000000, 0.244547580000000 ] mass: 40.078000 reduced_to: 53 - symbol: Ca # 57 coordinates: [ 0.363991820000000, 0.277477465000000, 0.744547580000000 ] mass: 40.078000 reduced_to: 57 - symbol: Ca # 58 coordinates: [ 0.863991820000000, 0.277477465000000, 0.744547580000000 ] mass: 40.078000 reduced_to: 57 - symbol: Ca # 59 coordinates: [ 0.363991820000000, 0.777477465000000, 0.744547580000000 ] mass: 40.078000 reduced_to: 57 - symbol: Ca # 60 coordinates: [ 0.863991820000000, 0.777477465000000, 0.744547580000000 ] mass: 40.078000 reduced_to: 57 - symbol: Ca # 61 coordinates: [ 0.136008180000000, 0.027477465000000, 0.755452420000000 ] mass: 40.078000 reduced_to: 61 - symbol: Ca # 62 coordinates: [ 0.636008180000000, 0.027477465000000, 0.755452420000000 ] mass: 40.078000 reduced_to: 61 - symbol: Ca # 63 coordinates: [ 0.136008180000000, 0.527477465000000, 0.755452420000000 ] mass: 40.078000 reduced_to: 61 - symbol: Ca # 64 coordinates: [ 0.636008180000000, 0.527477465000000, 0.755452420000000 ] mass: 40.078000 reduced_to: 61 - symbol: Ca # 65 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 66 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 67 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 68 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 69 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 70 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 71 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 72 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 69 - symbol: Te # 73 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 75 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 76 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 77born_effective_charge:- # 1 (O) - [ -1.993945620000000, -0.407697670000000, -0.165623960000000 ] - [ -0.425654110000000, -2.456306240000000, -0.281624050000000 ] - [ -0.146043490000000, -0.278683870000000, -1.722460420000000 ]- # 2 (O) - [ -1.993945620000000, 0.407697670000000, -0.165623960000000 ] - [ 0.425654110000000, -2.456306240000000, 0.281624050000000 ] - [ -0.146043490000000, 0.278683870000000, -1.722460420000000 ]- # 3 (O) - [ -1.993945620000000, -0.407697670000000, -0.165623960000000 ] - [ -0.425654110000000, -2.456306240000000, -0.281624050000000 ] - [ -0.146043490000000, -0.278683870000000, -1.722460420000000 ]- # 4 (O) - [ -1.993945620000000, 0.407697670000000, -0.165623960000000 ] - [ 0.425654110000000, -2.456306240000000, 0.281624050000000 ] - [ -0.146043490000000, 0.278683870000000, -1.722460420000000 ]- # 5 (O) - [ -2.320472430000000, 0.449186350000000, -0.094891330000000 ] - [ 0.439262340000000, -2.141756140000000, 0.020828060000000 ] - [ -0.116600600000000, 0.021566160000000, -1.738033280000000 ]- # 6 (O) - [ -2.320472430000000, -0.449186350000000, -0.094891330000000 ] - [ -0.439262340000000, -2.141756140000000, -0.020828060000000 ] - [ -0.116600600000000, -0.021566160000000, -1.738033280000000 ]- # 7 (O) - [ -2.320472430000000, 0.449186350000000, -0.094891330000000 ] - [ 0.439262340000000, -2.141756140000000, 0.020828060000000 ] - [ -0.116600600000000, 0.021566160000000, -1.738033280000000 ]- # 8 (O) - [ -2.320472430000000, -0.449186350000000, -0.094891330000000 ] - [ -0.439262340000000, -2.141756140000000, -0.020828060000000 ] - [ -0.116600600000000, -0.021566160000000, -1.738033280000000 ]- # 9 (O) - [ -1.912194300000000, -0.126191410000000, 0.217931750000000 ] - [ -0.161757180000000, -1.689200100000000, -0.153049860000000 ] - [ 0.199951990000000, -0.119843540000000, -2.557435970000000 ]- # 10 (O) - [ -1.912194300000000, 0.126191410000000, 0.217931750000000 ] - [ 0.161757180000000, -1.689200100000000, 0.153049860000000 ] - [ 0.199951990000000, 0.119843540000000, -2.557435970000000 ]- # 11 (O) - [ -1.912194300000000, -0.126191410000000, 0.217931750000000 ] - [ -0.161757180000000, -1.689200100000000, -0.153049860000000 ] - [ 0.199951990000000, -0.119843540000000, -2.557435970000000 ]- # 12 (O) - [ -1.912194300000000, 0.126191410000000, 0.217931750000000 ] - [ 0.161757180000000, -1.689200100000000, 0.153049860000000 ] - [ 0.199951990000000, 0.119843540000000, -2.557435970000000 ]- # 13 (Ca) - [ 2.474865420000000, 0.076013890000000, 0.086634000000000 ] - [ 0.153237400000000, 2.460354550000000, 0.038455920000000 ] - [ -0.024525730000000, 0.138285090000000, 2.317525440000000 ]- # 14 (Ca) - [ 2.474865420000000, -0.076013890000000, 0.086634000000000 ] - [ -0.153237400000000, 2.460354550000000, -0.038455920000000 ] - [ -0.024525730000000, -0.138285090000000, 2.317525440000000 ]- # 15 (Ca) - [ 2.474865420000000, 0.076013890000000, 0.086634000000000 ] - [ 0.153237400000000, 2.460354550000000, 0.038455920000000 ] - [ -0.024525730000000, 0.138285090000000, 2.317525440000000 ]- # 16 (Ca) - [ 2.474865420000000, -0.076013890000000, 0.086634000000000 ] - [ -0.153237400000000, 2.460354550000000, -0.038455920000000 ] - [ -0.024525730000000, -0.138285090000000, 2.317525440000000 ]- # 17 (Ca) - [ 2.579162220000000, 0.227206790000000, -0.279973370000000 ] - [ -0.097133080000000, 2.761053710000000, 0.068070790000000 ] - [ 0.230513630000000, 0.186682220000000, 2.567207950000000 ]- # 18 (Ca) - [ 2.579162220000000, -0.227206790000000, -0.279973370000000 ] - [ 0.097133080000000, 2.761053710000000, -0.068070790000000 ] - [ 0.230513630000000, -0.186682220000000, 2.567207950000000 ]- # 19 (Te) - [ 4.924331610000000, 0.146723630000000, 0.191872440000000 ] - [ 0.043605290000000, 4.892762130000000, -0.026917340000000 ] - [ -0.056077970000000, -0.004615430000000, 4.833600520000000 ]- # 20 (Te) - [ 4.924331610000000, -0.146723630000000, 0.191872440000000 ] - [ -0.043605290000000, 4.892762130000000, 0.026917340000000 ] - [ -0.056077970000000, 0.004615430000000, 4.833600520000000 ]dielectric_constant: - 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