# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f68a900d-9311-42ff-a74a-e2cfc495d4f0/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 Te3Cl2 / P2_1/c (14) / materials id 27628](https://mdr.nims.go.jp/datasets/3bbd7803-47ad-4934-b717-e721c776190a) ## 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: - [ 7.052049220000000, 0.000000000000000, 0.195782060000000 ] # a - [ 0.000000000000000, 8.538293480000000, 0.000000000000000 ] # b - [ -5.519649940000000, 0.000000000000000, 9.781768260000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.217657640000000, 0.490405880000000, 0.667324120000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.782342360000000, 0.990405880000000, 0.832675880000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.782342360000000, 0.509594120000000, 0.332675880000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.217657640000000, 0.009594120000000, 0.167324120000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.758088130000000, 0.002191900000000, 0.512113370000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.241911870000000, 0.502191900000000, 0.987886630000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.241911870000000, 0.997808100000000, 0.487886630000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.758088130000000, 0.497808100000000, 0.012113370000000 ] mass: 35.453000 - symbol: Te # 9 coordinates: [ 0.305724940000000, 0.334826550000000, 0.362112610000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.694275060000000, 0.834826550000000, 0.137887390000000 ] mass: 127.600000 - symbol: Te # 11 coordinates: [ 0.694275060000000, 0.665173450000000, 0.637887390000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.305724940000000, 0.165173450000000, 0.862112610000000 ] mass: 127.600000 - symbol: Te # 13 coordinates: [ 0.688040160000000, 0.351705810000000, 0.666715930000000 ] mass: 127.600000 - symbol: Te # 14 coordinates: [ 0.311959840000000, 0.851705810000000, 0.833284070000000 ] mass: 127.600000 - symbol: Te # 15 coordinates: [ 0.311959840000000, 0.648294190000000, 0.333284070000000 ] mass: 127.600000 - symbol: Te # 16 coordinates: [ 0.688040160000000, 0.148294190000000, 0.166715930000000 ] mass: 127.600000 - symbol: Te # 17 coordinates: [ 0.993975350000000, 0.244186940000000, 0.584796740000000 ] mass: 127.600000 - symbol: Te # 18 coordinates: [ 0.006024650000000, 0.744186940000000, 0.915203260000000 ] mass: 127.600000 - symbol: Te # 19 coordinates: [ 0.006024650000000, 0.755813060000000, 0.415203260000000 ] mass: 127.600000 - symbol: Te # 20 coordinates: [ 0.993975350000000, 0.255813060000000, 0.084796740000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.139615568616879, 0.000000000000000, 0.078782183799069 ] # a* - [ 0.000000000000000, 0.117119422322785, 0.000000000000000 ] # b* - [ -0.002794405153070, 0.000000000000000, 0.100654179857305 ] # c*unit_cell: lattice: - [ 7.052049220000000, 0.000000000000000, 0.195782060000000 ] # a - [ 0.000000000000000, 8.538293480000000, 0.000000000000000 ] # b - [ -5.519649940000000, 0.000000000000000, 9.781768260000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.217657640000000, 0.490405880000000, 0.667324120000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.782342360000000, 0.990405880000000, 0.832675880000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.782342360000000, 0.509594120000000, 0.332675880000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.217657640000000, 0.009594120000000, 0.167324120000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.758088130000000, 0.002191900000000, 0.512113370000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.241911870000000, 0.502191900000000, 0.987886630000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.241911870000000, 0.997808100000000, 0.487886630000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.758088130000000, 0.497808100000000, 0.012113370000000 ] mass: 35.453000 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.305724940000000, 0.334826550000000, 0.362112610000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.694275060000000, 0.834826550000000, 0.137887390000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 11 coordinates: [ 0.694275060000000, 0.665173450000000, 0.637887390000000 ] mass: 127.600000 reduced_to: 11 - symbol: Te # 12 coordinates: [ 0.305724940000000, 0.165173450000000, 0.862112610000000 ] mass: 127.600000 reduced_to: 12 - symbol: Te # 13 coordinates: [ 0.688040160000000, 0.351705810000000, 0.666715930000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.311959840000000, 0.851705810000000, 0.833284070000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 15 coordinates: [ 0.311959840000000, 0.648294190000000, 0.333284070000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.688040160000000, 0.148294190000000, 0.166715930000000 ] mass: 127.600000 reduced_to: 16 - symbol: Te # 17 coordinates: [ 0.993975350000000, 0.244186940000000, 0.584796740000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.006024650000000, 0.744186940000000, 0.915203260000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 19 coordinates: [ 0.006024650000000, 0.755813060000000, 0.415203260000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 20 coordinates: [ 0.993975350000000, 0.255813060000000, 0.084796740000000 ] mass: 127.600000 reduced_to: 20supercell: lattice: - [ 14.104098440000000, 0.000000000000000, 0.391564120000000 ] # a - [ 0.000000000000000, 17.076586960000000, 0.000000000000000 ] # b - [ -5.519649940000000, 0.000000000000000, 9.781768260000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.108828820000000, 0.245202940000000, 0.667324120000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.608828820000000, 0.245202940000000, 0.667324120000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.108828820000000, 0.745202940000000, 0.667324120000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.608828820000000, 0.745202940000000, 0.667324120000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.391171180000000, 0.495202940000000, 0.832675880000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.891171180000000, 0.495202940000000, 0.832675880000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 7 coordinates: [ 0.391171180000000, 0.995202940000000, 0.832675880000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 8 coordinates: [ 0.891171180000000, 0.995202940000000, 0.832675880000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 9 coordinates: [ 0.391171180000000, 0.254797060000000, 0.332675880000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.891171180000000, 0.254797060000000, 0.332675880000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 11 coordinates: [ 0.391171180000000, 0.754797060000000, 0.332675880000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 12 coordinates: [ 0.891171180000000, 0.754797060000000, 0.332675880000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 13 coordinates: [ 0.108828820000000, 0.004797060000000, 0.167324120000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.608828820000000, 0.004797060000000, 0.167324120000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 15 coordinates: [ 0.108828820000000, 0.504797060000000, 0.167324120000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 16 coordinates: [ 0.608828820000000, 0.504797060000000, 0.167324120000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 17 coordinates: [ 0.379044065000000, 0.001095950000000, 0.512113370000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.879044065000000, 0.001095950000000, 0.512113370000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 19 coordinates: [ 0.379044065000000, 0.501095950000000, 0.512113370000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 20 coordinates: [ 0.879044065000000, 0.501095950000000, 0.512113370000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 21 coordinates: [ 0.120955935000000, 0.251095950000000, 0.987886630000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.620955935000000, 0.251095950000000, 0.987886630000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 23 coordinates: [ 0.120955935000000, 0.751095950000000, 0.987886630000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 24 coordinates: [ 0.620955935000000, 0.751095950000000, 0.987886630000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 25 coordinates: [ 0.120955935000000, 0.498904050000000, 0.487886630000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.620955935000000, 0.498904050000000, 0.487886630000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.120955935000000, 0.998904050000000, 0.487886630000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 28 coordinates: [ 0.620955935000000, 0.998904050000000, 0.487886630000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 29 coordinates: [ 0.379044065000000, 0.248904050000000, 0.012113370000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.879044065000000, 0.248904050000000, 0.012113370000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 31 coordinates: [ 0.379044065000000, 0.748904050000000, 0.012113370000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 32 coordinates: [ 0.879044065000000, 0.748904050000000, 0.012113370000000 ] mass: 35.453000 reduced_to: 29 - symbol: Te # 33 coordinates: [ 0.152862470000000, 0.167413275000000, 0.362112610000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 34 coordinates: [ 0.652862470000000, 0.167413275000000, 0.362112610000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 35 coordinates: [ 0.152862470000000, 0.667413275000000, 0.362112610000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 36 coordinates: [ 0.652862470000000, 0.667413275000000, 0.362112610000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 37 coordinates: [ 0.347137530000000, 0.417413275000000, 0.137887390000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 38 coordinates: [ 0.847137530000000, 0.417413275000000, 0.137887390000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 39 coordinates: [ 0.347137530000000, 0.917413275000000, 0.137887390000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 40 coordinates: [ 0.847137530000000, 0.917413275000000, 0.137887390000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 41 coordinates: [ 0.347137530000000, 0.332586725000000, 0.637887390000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 42 coordinates: [ 0.847137530000000, 0.332586725000000, 0.637887390000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 43 coordinates: [ 0.347137530000000, 0.832586725000000, 0.637887390000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 44 coordinates: [ 0.847137530000000, 0.832586725000000, 0.637887390000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 45 coordinates: [ 0.152862470000000, 0.082586725000000, 0.862112610000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 46 coordinates: [ 0.652862470000000, 0.082586725000000, 0.862112610000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 47 coordinates: [ 0.152862470000000, 0.582586725000000, 0.862112610000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 48 coordinates: [ 0.652862470000000, 0.582586725000000, 0.862112610000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 49 coordinates: [ 0.344020080000000, 0.175852905000000, 0.666715930000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.844020080000000, 0.175852905000000, 0.666715930000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.344020080000000, 0.675852905000000, 0.666715930000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.844020080000000, 0.675852905000000, 0.666715930000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 53 coordinates: [ 0.155979920000000, 0.425852905000000, 0.833284070000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 54 coordinates: [ 0.655979920000000, 0.425852905000000, 0.833284070000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 55 coordinates: [ 0.155979920000000, 0.925852905000000, 0.833284070000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 56 coordinates: [ 0.655979920000000, 0.925852905000000, 0.833284070000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 57 coordinates: [ 0.155979920000000, 0.324147095000000, 0.333284070000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 58 coordinates: [ 0.655979920000000, 0.324147095000000, 0.333284070000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 59 coordinates: [ 0.155979920000000, 0.824147095000000, 0.333284070000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 60 coordinates: [ 0.655979920000000, 0.824147095000000, 0.333284070000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 61 coordinates: [ 0.344020080000000, 0.074147095000000, 0.166715930000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 62 coordinates: [ 0.844020080000000, 0.074147095000000, 0.166715930000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 63 coordinates: [ 0.344020080000000, 0.574147095000000, 0.166715930000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 64 coordinates: [ 0.844020080000000, 0.574147095000000, 0.166715930000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 65 coordinates: [ 0.496987675000000, 0.122093470000000, 0.584796740000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 66 coordinates: [ 0.996987675000000, 0.122093470000000, 0.584796740000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 67 coordinates: [ 0.496987675000000, 0.622093470000000, 0.584796740000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 68 coordinates: [ 0.996987675000000, 0.622093470000000, 0.584796740000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 69 coordinates: [ 0.003012325000000, 0.372093470000000, 0.915203260000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 70 coordinates: [ 0.503012325000000, 0.372093470000000, 0.915203260000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 71 coordinates: [ 0.003012325000000, 0.872093470000000, 0.915203260000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 72 coordinates: [ 0.503012325000000, 0.872093470000000, 0.915203260000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 73 coordinates: [ 0.003012325000000, 0.377906530000000, 0.415203260000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.503012325000000, 0.377906530000000, 0.415203260000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 75 coordinates: [ 0.003012325000000, 0.877906530000000, 0.415203260000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 76 coordinates: [ 0.503012325000000, 0.877906530000000, 0.415203260000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 77 coordinates: [ 0.496987675000000, 0.127906530000000, 0.084796740000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 78 coordinates: [ 0.996987675000000, 0.127906530000000, 0.084796740000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 79 coordinates: [ 0.496987675000000, 0.627906530000000, 0.084796740000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 80 coordinates: [ 0.996987675000000, 0.627906530000000, 0.084796740000000 ] mass: 127.600000 reduced_to: 77born_effective_charge:- # 1 (Cl) - [ -1.472071910000000, -0.498271820000000, -0.300342180000000 ] - [ -0.949661430000000, -3.091291900000000, -0.156057960000000 ] - [ -0.051214910000000, 0.595996940000000, -1.177922410000000 ]- # 2 (Cl) - [ -1.472071910000000, 0.498271820000000, -0.300342180000000 ] - [ 0.949661430000000, -3.091291900000000, 0.156057960000000 ] - [ -0.051214910000000, -0.595996940000000, -1.177922410000000 ]- # 3 (Cl) - [ -1.472071910000000, -0.498271820000000, -0.300342180000000 ] - [ -0.949661430000000, -3.091291900000000, -0.156057960000000 ] - [ -0.051214910000000, 0.595996940000000, -1.177922410000000 ]- # 4 (Cl) - [ -1.472071910000000, 0.498271820000000, -0.300342180000000 ] - [ 0.949661430000000, -3.091291900000000, 0.156057960000000 ] - [ -0.051214910000000, -0.595996940000000, -1.177922410000000 ]- # 5 (Cl) - [ -1.323321080000000, -0.164639810000000, -0.053611400000000 ] - [ -0.648604730000000, -3.359967810000000, -0.757589410000000 ] - [ -0.243005310000000, -0.921614300000000, -1.263441880000000 ]- # 6 (Cl) - [ -1.323321080000000, 0.164639810000000, -0.053611400000000 ] - [ 0.648604730000000, -3.359967810000000, 0.757589410000000 ] - [ -0.243005310000000, 0.921614300000000, -1.263441880000000 ]- # 7 (Cl) - [ -1.323321080000000, -0.164639810000000, -0.053611400000000 ] - [ -0.648604730000000, -3.359967810000000, -0.757589410000000 ] - [ -0.243005310000000, -0.921614300000000, -1.263441880000000 ]- # 8 (Cl) - [ -1.323321080000000, 0.164639810000000, -0.053611400000000 ] - [ 0.648604730000000, -3.359967810000000, 0.757589410000000 ] - [ -0.243005310000000, 0.921614300000000, -1.263441880000000 ]- # 9 (Te) - [ 0.411229020000000, 0.659700390000000, 1.962002530000000 ] - [ 0.753295920000000, 0.774107180000000, 0.790667450000000 ] - [ 1.276258080000000, 1.172080490000000, 3.801719060000000 ]- # 10 (Te) - [ 0.411229020000000, -0.659700390000000, 1.962002530000001 ] - [ -0.753295920000000, 0.774107180000000, -0.790667450000000 ] - [ 1.276258079999999, -1.172080490000000, 3.801719060000000 ]- # 11 (Te) - [ 0.411229020000000, 0.659700390000000, 1.962002530000001 ] - [ 0.753295920000000, 0.774107180000000, 0.790667450000000 ] - [ 1.276258079999999, 1.172080490000000, 3.801719060000000 ]- # 12 (Te) - [ 0.411229020000000, -0.659700390000000, 1.962002530000001 ] - [ -0.753295920000000, 0.774107180000000, -0.790667450000000 ] - [ 1.276258079999999, -1.172080490000000, 3.801719060000000 ]- # 13 (Te) - [ 0.644492180000000, -0.793604080000000, -0.820600760000000 ] - [ -0.541045500000000, 0.970799580000000, -0.555283980000000 ] - [ -0.568410550000000, -0.719415410000000, -1.315969240000000 ]- # 14 (Te) - [ 0.644492180000000, 0.793604080000000, -0.820600760000000 ] - [ 0.541045500000000, 0.970799580000000, 0.555283980000000 ] - [ -0.568410550000000, 0.719415410000000, -1.315969240000000 ]- # 15 (Te) - [ 0.644492180000000, -0.793604080000000, -0.820600760000000 ] - [ -0.541045500000000, 0.970799580000000, -0.555283980000000 ] - [ -0.568410550000000, -0.719415410000000, -1.315969240000000 ]- # 16 (Te) - [ 0.644492180000000, 0.793604080000000, -0.820600760000000 ] - [ 0.541045500000000, 0.970799580000000, 0.555283980000000 ] - [ -0.568410550000000, 0.719415410000000, -1.315969240000000 ]- # 17 (Te) - [ 1.739671800000000, 0.898580840000000, -0.787448210000000 ] - [ 1.868346169999999, 4.706352960000000, 1.231953780000000 ] - [ -0.413627320000000, 0.684424940000000, -0.044385530000000 ]- # 18 (Te) - [ 1.739671800000000, -0.898580840000000, -0.787448210000000 ] - [ -1.868346169999999, 4.706352960000000, -1.231953780000000 ] - [ -0.413627320000000, -0.684424940000000, -0.044385530000000 ]- # 19 (Te) - [ 1.739671800000000, 0.898580840000000, -0.787448210000000 ] - [ 1.868346169999999, 4.706352960000000, 1.231953780000000 ] - [ -0.413627320000000, 0.684424940000000, -0.044385530000000 ]- # 20 (Te) - [ 1.739671800000000, -0.898580840000000, -0.787448210000000 ] - [ -1.868346169999999, 4.706352960000000, -1.231953780000000 ] - [ -0.413627320000000, -0.684424940000000, -0.044385530000000 ]dielectric_constant: - 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