# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fd81d6a8-1c5b-4b24-abaa-8ca452799ea5/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 K3SiTe3 / C2/m (12) / materials id 7657](https://mdr.nims.go.jp/datasets/63a0e905-7dfc-4349-b5c7-cdeafbaff223) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.800791675000000, -6.842046975000000, 0.026745155000000 ] # a - [ 4.800791675000000, 6.842046975000000, 0.026745155000000 ] # b - [ -4.002476280000000, 0.000000000000000, 7.821053770000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.891768260000000, 0.891768260000000, 0.860879830000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.108231740000000, 0.108231740000000, 0.139120170000000 ] mass: 28.085500 - symbol: K # 3 coordinates: [ 0.794698080000000, 0.794698080000000, 0.326356760000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: K # 5 coordinates: [ 0.657001780000000, 0.342998220000000, 0.500000000000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.342998220000000, 0.657001780000000, 0.500000000000000 ] mass: 39.098300 - symbol: K # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: K # 8 coordinates: [ 0.205301920000000, 0.205301920000000, 0.673643240000000 ] mass: 39.098300 - symbol: Te # 9 coordinates: [ 0.362670200000000, 0.362670200000000, 0.118027540000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.637329800000000, 0.637329800000000, 0.881972460000000 ] mass: 127.600000 - symbol: Te # 11 coordinates: [ 0.948005820000000, 0.249380580000000, 0.299097610000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.750619420000000, 0.051994180000000, 0.700902390000000 ] mass: 127.600000 - symbol: Te # 13 coordinates: [ 0.051994180000000, 0.750619420000000, 0.700902390000000 ] mass: 127.600000 - symbol: Te # 14 coordinates: [ 0.249380580000000, 0.948005820000000, 0.299097610000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.103853403995835, -0.073077545627345, 0.053147670162430 ] # a* - [ 0.103853403995835, 0.073077545627345, 0.053147670162430 ] # b* - [ -0.000710281624146, 0.000000000000000, 0.127496516961964 ] # c*unit_cell: lattice: - [ 9.601583350000000, 0.000000000000000, 0.053490310000000 ] # a - [ 0.000000000000000, 13.684093949999999, 0.000000000000000 ] # b - [ -4.002476280000000, 0.000000000000000, 7.821053770000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.891768260000000, 0.000000000000000, 0.860879830000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.108231740000000, 0.000000000000000, 0.139120170000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.391768260000000, 0.500000000000000, 0.860879830000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.608231740000000, 0.500000000000000, 0.139120170000000 ] mass: 28.085500 reduced_to: 2 - symbol: K # 5 coordinates: [ 0.794698080000000, 0.000000000000000, 0.326356760000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 7 coordinates: [ 0.500000000000000, 0.842998220000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.500000000000000, 0.157001780000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 8 - symbol: K # 9 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.205301920000000, 0.000000000000000, 0.673643240000000 ] mass: 39.098300 reduced_to: 10 - symbol: K # 11 coordinates: [ 0.294698080000000, 0.500000000000000, 0.326356760000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 12 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 13 coordinates: [ 0.000000000000000, 0.342998220000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 14 coordinates: [ 0.000000000000000, 0.657001780000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 8 - symbol: K # 15 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 16 coordinates: [ 0.705301920000000, 0.500000000000000, 0.673643240000000 ] mass: 39.098300 reduced_to: 10 - symbol: Te # 17 coordinates: [ 0.362670200000000, 0.000000000000000, 0.118027540000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.637329800000000, 0.000000000000000, 0.881972460000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 19 coordinates: [ 0.598693200000000, 0.650687380000000, 0.299097610000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 20 coordinates: [ 0.401306800000000, 0.650687380000000, 0.700902390000000 ] mass: 127.600000 reduced_to: 20 - symbol: Te # 21 coordinates: [ 0.401306800000000, 0.349312620000000, 0.700902390000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.598693200000000, 0.349312620000000, 0.299097610000000 ] mass: 127.600000 reduced_to: 22 - symbol: Te # 23 coordinates: [ 0.862670200000000, 0.500000000000000, 0.118027540000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 24 coordinates: [ 0.137329800000000, 0.500000000000000, 0.881972460000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 25 coordinates: [ 0.098693200000000, 0.150687380000000, 0.299097610000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 26 coordinates: [ 0.901306800000000, 0.150687380000000, 0.700902390000000 ] mass: 127.600000 reduced_to: 20 - symbol: Te # 27 coordinates: [ 0.901306800000000, 0.849312620000000, 0.700902390000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 28 coordinates: [ 0.098693200000000, 0.849312620000000, 0.299097610000000 ] mass: 127.600000 reduced_to: 22supercell: lattice: - [ 19.203166700000001, 0.000000000000000, 0.106980620000000 ] # a - [ 0.000000000000000, 13.684093949999999, 0.000000000000000 ] # b - [ -8.004952560000000, 0.000000000000000, 15.642107540000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.445884130000000, 0.000000000000000, 0.430439915000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.945884130000000, 0.000000000000000, 0.430439915000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.445884130000000, 0.000000000000000, 0.930439915000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.945884130000000, 0.000000000000000, 0.930439915000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.054115870000000, 0.000000000000000, 0.069560085000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.554115870000000, 0.000000000000000, 0.069560085000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 7 coordinates: [ 0.054115870000000, 0.000000000000000, 0.569560085000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 8 coordinates: [ 0.554115870000000, 0.000000000000000, 0.569560085000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 9 coordinates: [ 0.195884130000000, 0.500000000000000, 0.430439915000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 10 coordinates: [ 0.695884130000000, 0.500000000000000, 0.430439915000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 11 coordinates: [ 0.195884130000000, 0.500000000000000, 0.930439915000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 12 coordinates: [ 0.695884130000000, 0.500000000000000, 0.930439915000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 13 coordinates: [ 0.304115870000000, 0.500000000000000, 0.069560085000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 14 coordinates: [ 0.804115870000000, 0.500000000000000, 0.069560085000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 15 coordinates: [ 0.304115870000000, 0.500000000000000, 0.569560085000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 16 coordinates: [ 0.804115870000000, 0.500000000000000, 0.569560085000000 ] mass: 28.085500 reduced_to: 5 - symbol: K # 17 coordinates: [ 0.397349040000000, 0.000000000000000, 0.163178380000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.897349040000000, 0.000000000000000, 0.163178380000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 19 coordinates: [ 0.397349040000000, 0.000000000000000, 0.663178380000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 20 coordinates: [ 0.897349040000000, 0.000000000000000, 0.663178380000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 21 coordinates: [ 0.375000000000000, 0.250000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 22 coordinates: [ 0.875000000000000, 0.250000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 23 coordinates: [ 0.375000000000000, 0.250000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 24 coordinates: [ 0.875000000000000, 0.250000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 25 coordinates: [ 0.250000000000000, 0.842998220000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 26 coordinates: [ 0.750000000000000, 0.842998220000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 27 coordinates: [ 0.250000000000000, 0.842998220000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 28 coordinates: [ 0.750000000000000, 0.842998220000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 29 coordinates: [ 0.250000000000000, 0.157001780000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 30 coordinates: [ 0.750000000000000, 0.157001780000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 31 coordinates: [ 0.250000000000000, 0.157001780000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 32 coordinates: [ 0.750000000000000, 0.157001780000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 33 coordinates: [ 0.375000000000000, 0.750000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 34 coordinates: [ 0.875000000000000, 0.750000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 35 coordinates: [ 0.375000000000000, 0.750000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 36 coordinates: [ 0.875000000000000, 0.750000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 37 coordinates: [ 0.102650960000000, 0.000000000000000, 0.336821620000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 38 coordinates: [ 0.602650960000000, 0.000000000000000, 0.336821620000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 39 coordinates: [ 0.102650960000000, 0.000000000000000, 0.836821620000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 40 coordinates: [ 0.602650960000000, 0.000000000000000, 0.836821620000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 41 coordinates: [ 0.147349040000000, 0.500000000000000, 0.163178380000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 42 coordinates: [ 0.647349040000000, 0.500000000000000, 0.163178380000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 43 coordinates: [ 0.147349040000000, 0.500000000000000, 0.663178380000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 44 coordinates: [ 0.647349040000000, 0.500000000000000, 0.663178380000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 45 coordinates: [ 0.125000000000000, 0.750000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 46 coordinates: [ 0.625000000000000, 0.750000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 47 coordinates: [ 0.125000000000000, 0.750000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 48 coordinates: [ 0.625000000000000, 0.750000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 49 coordinates: [ 0.000000000000000, 0.342998220000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 50 coordinates: [ 0.500000000000000, 0.342998220000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 51 coordinates: [ 0.000000000000000, 0.342998220000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 52 coordinates: [ 0.500000000000000, 0.342998220000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 53 coordinates: [ 0.000000000000000, 0.657001780000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 54 coordinates: [ 0.500000000000000, 0.657001780000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 55 coordinates: [ 0.000000000000000, 0.657001780000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 56 coordinates: [ 0.500000000000000, 0.657001780000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 29 - symbol: K # 57 coordinates: [ 0.125000000000000, 0.250000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 58 coordinates: [ 0.625000000000000, 0.250000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 59 coordinates: [ 0.125000000000000, 0.250000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 60 coordinates: [ 0.625000000000000, 0.250000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 61 coordinates: [ 0.352650960000000, 0.500000000000000, 0.336821620000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 62 coordinates: [ 0.852650960000000, 0.500000000000000, 0.336821620000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 63 coordinates: [ 0.352650960000000, 0.500000000000000, 0.836821620000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 64 coordinates: [ 0.852650960000000, 0.500000000000000, 0.836821620000000 ] mass: 39.098300 reduced_to: 37 - symbol: Te # 65 coordinates: [ 0.181335100000000, 0.000000000000000, 0.059013770000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 66 coordinates: [ 0.681335100000000, 0.000000000000000, 0.059013770000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 67 coordinates: [ 0.181335100000000, 0.000000000000000, 0.559013770000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 68 coordinates: [ 0.681335100000000, 0.000000000000000, 0.559013770000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 69 coordinates: [ 0.318664900000000, 0.000000000000000, 0.440986230000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 70 coordinates: [ 0.818664900000000, 0.000000000000000, 0.440986230000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 71 coordinates: [ 0.318664900000000, 0.000000000000000, 0.940986230000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 72 coordinates: [ 0.818664900000000, 0.000000000000000, 0.940986230000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 73 coordinates: [ 0.299346600000000, 0.650687380000000, 0.149548805000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.799346600000000, 0.650687380000000, 0.149548805000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 75 coordinates: [ 0.299346600000000, 0.650687380000000, 0.649548805000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 76 coordinates: [ 0.799346600000000, 0.650687380000000, 0.649548805000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 77 coordinates: [ 0.200653400000000, 0.650687380000000, 0.350451195000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 78 coordinates: [ 0.700653400000000, 0.650687380000000, 0.350451195000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 79 coordinates: [ 0.200653400000000, 0.650687380000000, 0.850451195000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 80 coordinates: [ 0.700653400000000, 0.650687380000000, 0.850451195000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 81 coordinates: [ 0.200653400000000, 0.349312620000000, 0.350451195000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 82 coordinates: [ 0.700653400000000, 0.349312620000000, 0.350451195000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 83 coordinates: [ 0.200653400000000, 0.349312620000000, 0.850451195000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 84 coordinates: [ 0.700653400000000, 0.349312620000000, 0.850451195000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 85 coordinates: [ 0.299346600000000, 0.349312620000000, 0.149548805000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 86 coordinates: [ 0.799346600000000, 0.349312620000000, 0.149548805000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 87 coordinates: [ 0.299346600000000, 0.349312620000000, 0.649548805000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 88 coordinates: [ 0.799346600000000, 0.349312620000000, 0.649548805000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 89 coordinates: [ 0.431335100000000, 0.500000000000000, 0.059013770000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 90 coordinates: [ 0.931335100000000, 0.500000000000000, 0.059013770000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 91 coordinates: [ 0.431335100000000, 0.500000000000000, 0.559013770000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 92 coordinates: [ 0.931335100000000, 0.500000000000000, 0.559013770000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 93 coordinates: [ 0.068664900000000, 0.500000000000000, 0.440986230000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 94 coordinates: [ 0.568664900000000, 0.500000000000000, 0.440986230000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 95 coordinates: [ 0.068664900000000, 0.500000000000000, 0.940986230000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 96 coordinates: [ 0.568664900000000, 0.500000000000000, 0.940986230000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 97 coordinates: [ 0.049346600000000, 0.150687380000000, 0.149548805000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 98 coordinates: [ 0.549346600000000, 0.150687380000000, 0.149548805000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 99 coordinates: [ 0.049346600000000, 0.150687380000000, 0.649548805000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 100 coordinates: [ 0.549346600000000, 0.150687380000000, 0.649548805000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 101 coordinates: [ 0.450653400000000, 0.150687380000000, 0.350451195000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 102 coordinates: [ 0.950653400000000, 0.150687380000000, 0.350451195000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 103 coordinates: [ 0.450653400000000, 0.150687380000000, 0.850451195000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 104 coordinates: [ 0.950653400000000, 0.150687380000000, 0.850451195000000 ] mass: 127.600000 reduced_to: 77 - symbol: Te # 105 coordinates: [ 0.450653400000000, 0.849312620000000, 0.350451195000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 106 coordinates: [ 0.950653400000000, 0.849312620000000, 0.350451195000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 107 coordinates: [ 0.450653400000000, 0.849312620000000, 0.850451195000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 108 coordinates: [ 0.950653400000000, 0.849312620000000, 0.850451195000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 109 coordinates: [ 0.049346600000000, 0.849312620000000, 0.149548805000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 110 coordinates: [ 0.549346600000000, 0.849312620000000, 0.149548805000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 111 coordinates: [ 0.049346600000000, 0.849312620000000, 0.649548805000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 112 coordinates: [ 0.549346600000000, 0.849312620000000, 0.649548805000000 ] mass: 127.600000 reduced_to: 85born_effective_charge:- # 1 (Si) - [ 1.870590520000000, 0.000000000000000, -0.153780930000000 ] - [ 0.000000000000000, 2.058801420000000, 0.000000000000000 ] - [ -0.364760720000000, 0.000000000000000, 1.285682730000000 ]- # 2 (Si) - [ 1.870590520000000, 0.000000000000000, -0.153780930000000 ] - [ 0.000000000000000, 2.058801420000000, 0.000000000000000 ] - [ -0.364760720000000, 0.000000000000000, 1.285682730000000 ]- # 3 (K) - [ 1.416371660000000, -0.000000000000000, -0.122130370000000 ] - [ -0.000000000000000, 0.889358210000000, 0.000000000000000 ] - [ -0.126364700000000, 0.000000000000000, 1.367199430000000 ]- # 4 (K) - [ 1.050607370000000, -0.388260060000000, 0.037442880000000 ] - [ -0.466069590000000, 1.429326610000000, 0.006587090000000 ] - [ -0.031307610000000, 0.123245630000000, 0.879096650000000 ]- # 5 (K) - [ 1.046026220000000, 0.000000000000000, 0.171625120000000 ] - [ 0.000000000000000, 1.385817330000000, -0.000000000000000 ] - [ 0.079769960000000, -0.000000000000000, 1.318048560000000 ]- # 6 (K) - [ 1.046026220000000, 0.000000000000000, 0.171625120000000 ] - 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