# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/393837bb-5abe-495a-bb7f-d1a8b17c8390/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 Li2SnTeO6 / Pnn2 (34) / materials id 8673](https://mdr.nims.go.jp/datasets/f02a80e6-f8e0-4f84-9919-aaa33b464e66) ## 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: "Pnn2" number: 34 Hall_symbol: "P 2 -2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.929761950000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.223161120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.540488440000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.304039100000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.804039100000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.190845330000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.690845330000000 ] mass: 6.941000 - symbol: O # 5 coordinates: [ 0.792545220000000, 0.838907620000000, 0.074586210000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.707454780000000, 0.338907620000000, 0.574586210000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.292545220000000, 0.661092380000000, 0.574586210000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.734125740000000, 0.336499900000000, 0.251824810000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.765874260000000, 0.836499900000000, 0.751824810000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.234125740000000, 0.163500100000000, 0.751824810000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.791154490000000, 0.312361980000000, 0.910961980000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.265874260000000, 0.663500100000000, 0.251824810000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.291154490000000, 0.187638020000000, 0.410961980000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.208845510000000, 0.687638020000000, 0.910961980000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.708845510000000, 0.812361980000000, 0.410961980000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.207454780000000, 0.161092380000000, 0.074586210000000 ] mass: 15.999400 - symbol: Sn # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.595522030000000 ] mass: 118.710000 - symbol: Sn # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.095522030000000 ] mass: 118.710000 - symbol: Te # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.904747550000000 ] mass: 127.600000 - symbol: Te # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.404747550000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.202849551386553, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.191454940222101, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.117089321884264 ] # c*unit_cell: lattice: - [ 4.929761950000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.223161120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.540488440000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.304039100000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.804039100000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.190845330000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.690845330000000 ] mass: 6.941000 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.792545220000000, 0.838907620000000, 0.074586210000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.707454780000000, 0.338907620000000, 0.574586210000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.292545220000000, 0.661092380000000, 0.574586210000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.734125740000000, 0.336499900000000, 0.251824810000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.765874260000000, 0.836499900000000, 0.751824810000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.234125740000000, 0.163500100000000, 0.751824810000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.791154490000000, 0.312361980000000, 0.910961980000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.265874260000000, 0.663500100000000, 0.251824810000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.291154490000000, 0.187638020000000, 0.410961980000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.208845510000000, 0.687638020000000, 0.910961980000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.708845510000000, 0.812361980000000, 0.410961980000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.207454780000000, 0.161092380000000, 0.074586210000000 ] mass: 15.999400 reduced_to: 16 - symbol: Sn # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.595522030000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.095522030000000 ] mass: 118.710000 reduced_to: 18 - symbol: Te # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.904747550000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.404747550000000 ] mass: 127.600000 reduced_to: 20supercell: lattice: - [ 9.859523899999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.446322240000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.540488440000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.304039100000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.304039100000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.304039100000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.304039100000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.804039100000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.804039100000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.804039100000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.804039100000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.190845330000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.190845330000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.190845330000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.190845330000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.690845330000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.690845330000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.690845330000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.690845330000000 ] mass: 6.941000 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.396272610000000, 0.419453810000000, 0.074586210000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.896272610000000, 0.419453810000000, 0.074586210000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.396272610000000, 0.919453810000000, 0.074586210000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.896272610000000, 0.919453810000000, 0.074586210000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.353727390000000, 0.169453810000000, 0.574586210000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.853727390000000, 0.169453810000000, 0.574586210000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.353727390000000, 0.669453810000000, 0.574586210000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.853727390000000, 0.669453810000000, 0.574586210000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.146272610000000, 0.330546190000000, 0.574586210000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.646272610000000, 0.330546190000000, 0.574586210000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.146272610000000, 0.830546190000000, 0.574586210000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.646272610000000, 0.830546190000000, 0.574586210000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.367062870000000, 0.168249950000000, 0.251824810000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.867062870000000, 0.168249950000000, 0.251824810000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.367062870000000, 0.668249950000000, 0.251824810000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.867062870000000, 0.668249950000000, 0.251824810000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.382937130000000, 0.418249950000000, 0.751824810000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.882937130000000, 0.418249950000000, 0.751824810000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.382937130000000, 0.918249950000000, 0.751824810000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.882937130000000, 0.918249950000000, 0.751824810000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.117062870000000, 0.081750050000000, 0.751824810000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.617062870000000, 0.081750050000000, 0.751824810000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.117062870000000, 0.581750050000000, 0.751824810000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.617062870000000, 0.581750050000000, 0.751824810000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.395577245000000, 0.156180990000000, 0.910961980000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.895577245000000, 0.156180990000000, 0.910961980000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.395577245000000, 0.656180990000000, 0.910961980000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.895577245000000, 0.656180990000000, 0.910961980000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.132937130000000, 0.331750050000000, 0.251824810000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.632937130000000, 0.331750050000000, 0.251824810000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.132937130000000, 0.831750050000000, 0.251824810000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.632937130000000, 0.831750050000000, 0.251824810000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.145577245000000, 0.093819010000000, 0.410961980000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.645577245000000, 0.093819010000000, 0.410961980000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.145577245000000, 0.593819010000000, 0.410961980000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.645577245000000, 0.593819010000000, 0.410961980000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.104422755000000, 0.343819010000000, 0.910961980000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.604422755000000, 0.343819010000000, 0.910961980000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.104422755000000, 0.843819010000000, 0.910961980000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.604422755000000, 0.843819010000000, 0.910961980000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.354422755000000, 0.406180990000000, 0.410961980000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.854422755000000, 0.406180990000000, 0.410961980000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.354422755000000, 0.906180990000000, 0.410961980000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.854422755000000, 0.906180990000000, 0.410961980000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.103727390000000, 0.080546190000000, 0.074586210000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.603727390000000, 0.080546190000000, 0.074586210000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.103727390000000, 0.580546190000000, 0.074586210000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.603727390000000, 0.580546190000000, 0.074586210000000 ] mass: 15.999400 reduced_to: 61 - symbol: Sn # 65 coordinates: [ 0.250000000000000, 0.000000000000000, 0.595522030000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 66 coordinates: [ 0.750000000000000, 0.000000000000000, 0.595522030000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 67 coordinates: [ 0.250000000000000, 0.500000000000000, 0.595522030000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 68 coordinates: [ 0.750000000000000, 0.500000000000000, 0.595522030000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 69 coordinates: [ 0.000000000000000, 0.250000000000000, 0.095522030000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 70 coordinates: [ 0.500000000000000, 0.250000000000000, 0.095522030000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 71 coordinates: [ 0.000000000000000, 0.750000000000000, 0.095522030000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 72 coordinates: [ 0.500000000000000, 0.750000000000000, 0.095522030000000 ] mass: 118.710000 reduced_to: 69 - symbol: Te # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.904747550000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.904747550000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.904747550000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.904747550000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 77 coordinates: [ 0.250000000000000, 0.250000000000000, 0.404747550000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 78 coordinates: [ 0.750000000000000, 0.250000000000000, 0.404747550000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 79 coordinates: [ 0.250000000000000, 0.750000000000000, 0.404747550000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.404747550000000 ] mass: 127.600000 reduced_to: 77born_effective_charge:- # 1 (Li) - [ 1.234789480000000, -0.018412970000000, 0.000000000000000 ] - [ 0.051722150000000, 1.248527360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.106087150000000 ]- # 2 (Li) - [ 1.234789480000000, 0.018412970000000, 0.000000000000000 ] - [ -0.051722150000000, 1.248527360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.106087150000000 ]- # 3 (Li) - [ 1.125366110000000, -0.036430920000000, 0.000000000000000 ] - [ 0.011466790000000, 1.186467660000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.122181180000000 ]- # 4 (Li) - [ 1.125366110000000, 0.036430920000000, 0.000000000000000 ] - [ -0.011466790000000, 1.186467660000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.122181180000000 ]- # 5 (O) - [ -1.449689390000000, 0.082989740000000, 0.223830930000000 ] - [ -0.024159460000000, -2.100143650000000, 0.460729880000000 ] - [ 0.244233760000000, 0.391100250000000, -1.932249980000000 ]- # 6 (O) - [ -1.449689390000000, -0.082989740000000, -0.223830930000000 ] - [ 0.024159460000000, -2.100143650000000, 0.460729880000000 ] - [ -0.244233760000000, 0.391100250000000, -1.932249980000000 ]- # 7 (O) - [ -1.449689390000000, -0.082989740000000, 0.223830930000000 ] - [ 0.024159460000000, -2.100143650000000, -0.460729880000000 ] - [ 0.244233760000000, -0.391100250000000, -1.932249980000000 ]- # 8 (O) - [ -2.085824700000000, 0.120790490000000, 0.930403270000000 ] - [ 0.052730970000000, -1.636424340000000, -0.082543820000000 ] - [ 0.900215190000000, -0.143609950000000, -2.177166190000000 ]- # 9 (O) - [ -2.085824700000000, -0.120790490000000, -0.930403270000000 ] - [ -0.052730970000000, -1.636424340000000, -0.082543820000000 ] - [ -0.900215190000000, -0.143609950000000, -2.177166190000000 ]- # 10 (O) - [ -2.085824700000000, -0.120790490000000, 0.930403270000000 ] - [ -0.052730970000000, -1.636424340000000, 0.082543820000000 ] - [ 0.900215190000000, 0.143609950000000, -2.177166190000000 ]- # 11 (O) - [ -1.502899090000000, 0.241838690000000, -0.163538350000000 ] - [ 0.199014170000000, -2.258931820000000, -0.295293060000000 ] - [ -0.127297540000000, -0.319438690000000, -1.798436750000000 ]- # 12 (O) - [ -2.085824700000000, 0.120790490000000, -0.930403270000000 ] - [ 0.052730970000000, -1.636424340000000, 0.082543820000000 ] - [ -0.900215190000000, 0.143609950000000, -2.177166190000000 ]- # 13 (O) - [ -1.502899090000000, -0.241838690000000, -0.163538350000000 ] - [ -0.199014170000000, -2.258931820000000, 0.295293060000000 ] - [ -0.127297540000000, 0.319438690000000, -1.798436750000000 ]- # 14 (O) - [ -1.502899090000000, 0.241838690000000, 0.163538350000000 ] - [ 0.199014170000000, -2.258931820000000, 0.295293060000000 ] - [ 0.127297540000000, 0.319438690000000, -1.798436750000000 ]- # 15 (O) - [ -1.502899090000000, -0.241838690000000, 0.163538350000000 ] - [ -0.199014170000000, -2.258931820000000, -0.295293060000000 ] - [ 0.127297540000000, -0.319438690000000, -1.798436750000000 ]- # 16 (O) - [ -1.449689390000000, 0.082989740000000, -0.223830930000000 ] - [ -0.024159460000000, -2.100143650000000, -0.460729880000000 ] - [ -0.244233760000000, -0.391100250000000, -1.932249980000000 ]- # 17 (Sn) - [ 3.448230380000000, -0.460031220000000, 0.000000000000000 ] - [ 0.026370000000000, 4.345054110000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.348380250000000 ]- # 18 (Sn) - [ 3.448230380000000, 0.460031220000000, 0.000000000000000 ] - [ -0.026370000000000, 4.345054110000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.348380250000000 ]- # 19 (Te) - [ 4.268440390000000, 0.526615760000000, 0.000000000000000 ] - [ -0.003495140000000, 5.210950470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.239057270000000 ]- # 20 (Te) - [ 4.268440390000000, -0.526615760000000, 0.000000000000000 ] - [ 0.003495140000000, 5.210950470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.239057270000000 ]dielectric_constant: - [ 3.500250570000000, 0.000000000000000, 0.000000000000000 ] - 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