# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a638e35e-8594-462e-85f6-3b78eb93294d/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 AlTeI7 / Pc (7) / materials id 29407](https://mdr.nims.go.jp/datasets/af371ae9-20c4-45ba-a625-bf82fb1e092c) ## 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: "Pc" number: 7 Hall_symbol: "P -2yc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.159512490000000, 0.000000000000000, 0.155456000000000 ] # a - [ 0.000000000000000, 7.003857550000000, 0.000000000000000 ] # b - [ -3.597640350000000, 0.000000000000000, 16.173548419999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.270933460000000, 0.014584070000000, 0.656098420000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.270933460000000, 0.985415930000000, 0.156098420000000 ] mass: 26.981539 - symbol: Te # 3 coordinates: [ 0.010826320000000, 0.426683160000000, 0.501127950000000 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.010826320000000, 0.573316840000000, 0.001127950000000 ] mass: 127.600000 - symbol: I # 5 coordinates: [ 0.171769510000000, 0.635048590000000, 0.391331010000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.714836540000000, 0.662575180000000, 0.519222420000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.792985380000000, 0.818238310000000, 0.889491390000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.792985380000000, 0.181761690000000, 0.389491390000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.937636420000000, 0.854809890000000, 0.154742860000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.714836540000000, 0.337424820000000, 0.019222420000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.377162790000000, 0.863929980000000, 0.025865350000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.377162790000000, 0.136070020000000, 0.525865350000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.292601310000000, 0.347214250000000, 0.163867700000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.292601310000000, 0.652785750000000, 0.663867700000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.493348330000000, 0.848591360000000, 0.282772860000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.493348330000000, 0.151408640000000, 0.782772860000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.171769510000000, 0.364951410000000, 0.891331010000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.937636420000000, 0.145190110000000, 0.654742860000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.139002946859311, 0.000000000000000, 0.030919783179526 ] # a* - [ 0.000000000000000, 0.142778460706986, 0.000000000000000 ] # b* - [ -0.001336060680428, 0.000000000000000, 0.061532157838375 ] # c*unit_cell: lattice: - [ 7.159512490000000, 0.000000000000000, 0.155456000000000 ] # a - [ 0.000000000000000, 7.003857550000000, 0.000000000000000 ] # b - [ -3.597640350000000, 0.000000000000000, 16.173548419999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.270933460000000, 0.014584070000000, 0.656098420000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.270933460000000, 0.985415930000000, 0.156098420000000 ] mass: 26.981539 reduced_to: 2 - symbol: Te # 3 coordinates: [ 0.010826320000000, 0.426683160000000, 0.501127950000000 ] mass: 127.600000 reduced_to: 3 - symbol: Te # 4 coordinates: [ 0.010826320000000, 0.573316840000000, 0.001127950000000 ] mass: 127.600000 reduced_to: 4 - symbol: I # 5 coordinates: [ 0.171769510000000, 0.635048590000000, 0.391331010000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.714836540000000, 0.662575180000000, 0.519222420000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.792985380000000, 0.818238310000000, 0.889491390000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.792985380000000, 0.181761690000000, 0.389491390000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.937636420000000, 0.854809890000000, 0.154742860000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.714836540000000, 0.337424820000000, 0.019222420000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.377162790000000, 0.863929980000000, 0.025865350000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.377162790000000, 0.136070020000000, 0.525865350000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.292601310000000, 0.347214250000000, 0.163867700000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.292601310000000, 0.652785750000000, 0.663867700000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.493348330000000, 0.848591360000000, 0.282772860000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.493348330000000, 0.151408640000000, 0.782772860000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.171769510000000, 0.364951410000000, 0.891331010000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.937636420000000, 0.145190110000000, 0.654742860000000 ] mass: 126.904470 reduced_to: 18supercell: lattice: - [ 14.319024980000000, 0.000000000000000, 0.310912000000000 ] # a - [ 0.000000000000000, 21.011572650000002, 0.000000000000000 ] # b - [ -3.597640350000000, 0.000000000000000, 16.173548419999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.135466730000000, 0.004861356666667, 0.656098420000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.635466730000000, 0.004861356666667, 0.656098420000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.135466730000000, 0.338194690000000, 0.656098420000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.635466730000000, 0.338194690000000, 0.656098420000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.135466730000000, 0.671528023333333, 0.656098420000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.635466730000000, 0.671528023333333, 0.656098420000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.135466730000000, 0.328471976666667, 0.156098420000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.635466730000000, 0.328471976666667, 0.156098420000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 9 coordinates: [ 0.135466730000000, 0.661805310000000, 0.156098420000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 10 coordinates: [ 0.635466730000000, 0.661805310000000, 0.156098420000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 11 coordinates: [ 0.135466730000000, 0.995138643333333, 0.156098420000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 12 coordinates: [ 0.635466730000000, 0.995138643333333, 0.156098420000000 ] mass: 26.981539 reduced_to: 7 - symbol: Te # 13 coordinates: [ 0.005413160000000, 0.142227720000000, 0.501127950000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.505413160000000, 0.142227720000000, 0.501127950000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 15 coordinates: [ 0.005413160000000, 0.475561053333333, 0.501127950000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 16 coordinates: [ 0.505413160000000, 0.475561053333333, 0.501127950000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 17 coordinates: [ 0.005413160000000, 0.808894386666667, 0.501127950000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 18 coordinates: [ 0.505413160000000, 0.808894386666667, 0.501127950000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 19 coordinates: [ 0.005413160000000, 0.191105613333333, 0.001127950000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 20 coordinates: [ 0.505413160000000, 0.191105613333333, 0.001127950000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 21 coordinates: [ 0.005413160000000, 0.524438946666667, 0.001127950000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 22 coordinates: [ 0.505413160000000, 0.524438946666667, 0.001127950000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 23 coordinates: [ 0.005413160000000, 0.857772280000000, 0.001127950000000 ] mass: 127.600000 reduced_to: 19 - symbol: Te # 24 coordinates: [ 0.505413160000000, 0.857772280000000, 0.001127950000000 ] mass: 127.600000 reduced_to: 19 - symbol: I # 25 coordinates: [ 0.085884755000000, 0.211682863333333, 0.391331010000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.585884755000000, 0.211682863333333, 0.391331010000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 27 coordinates: [ 0.085884755000000, 0.545016196666667, 0.391331010000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 28 coordinates: [ 0.585884755000000, 0.545016196666667, 0.391331010000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 29 coordinates: [ 0.085884755000000, 0.878349530000000, 0.391331010000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 30 coordinates: [ 0.585884755000000, 0.878349530000000, 0.391331010000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 31 coordinates: [ 0.357418270000000, 0.220858393333333, 0.519222420000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.857418270000000, 0.220858393333333, 0.519222420000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 33 coordinates: [ 0.357418270000000, 0.554191726666667, 0.519222420000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 34 coordinates: [ 0.857418270000000, 0.554191726666667, 0.519222420000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 35 coordinates: [ 0.357418270000000, 0.887525060000000, 0.519222420000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 36 coordinates: [ 0.857418270000000, 0.887525060000000, 0.519222420000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 37 coordinates: [ 0.396492690000000, 0.272746103333333, 0.889491390000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.896492690000000, 0.272746103333333, 0.889491390000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.396492690000000, 0.606079436666667, 0.889491390000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 40 coordinates: [ 0.896492690000000, 0.606079436666667, 0.889491390000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 41 coordinates: [ 0.396492690000000, 0.939412770000000, 0.889491390000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 42 coordinates: [ 0.896492690000000, 0.939412770000000, 0.889491390000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 43 coordinates: [ 0.396492690000000, 0.060587230000000, 0.389491390000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 44 coordinates: [ 0.896492690000000, 0.060587230000000, 0.389491390000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 45 coordinates: [ 0.396492690000000, 0.393920563333333, 0.389491390000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 46 coordinates: [ 0.896492690000000, 0.393920563333333, 0.389491390000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 47 coordinates: [ 0.396492690000000, 0.727253896666667, 0.389491390000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 48 coordinates: [ 0.896492690000000, 0.727253896666667, 0.389491390000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 49 coordinates: [ 0.468818210000000, 0.284936630000000, 0.154742860000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.968818210000000, 0.284936630000000, 0.154742860000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.468818210000000, 0.618269963333333, 0.154742860000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.968818210000000, 0.618269963333333, 0.154742860000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.468818210000000, 0.951603296666667, 0.154742860000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 54 coordinates: [ 0.968818210000000, 0.951603296666667, 0.154742860000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 55 coordinates: [ 0.357418270000000, 0.112474940000000, 0.019222420000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 56 coordinates: [ 0.857418270000000, 0.112474940000000, 0.019222420000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 57 coordinates: [ 0.357418270000000, 0.445808273333333, 0.019222420000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 58 coordinates: [ 0.857418270000000, 0.445808273333333, 0.019222420000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 59 coordinates: [ 0.357418270000000, 0.779141606666667, 0.019222420000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 60 coordinates: [ 0.857418270000000, 0.779141606666667, 0.019222420000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 61 coordinates: [ 0.188581395000000, 0.287976660000000, 0.025865350000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.688581395000000, 0.287976660000000, 0.025865350000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.188581395000000, 0.621309993333333, 0.025865350000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.688581395000000, 0.621309993333333, 0.025865350000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.188581395000000, 0.954643326666667, 0.025865350000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 66 coordinates: [ 0.688581395000000, 0.954643326666667, 0.025865350000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 67 coordinates: [ 0.188581395000000, 0.045356673333333, 0.525865350000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 68 coordinates: [ 0.688581395000000, 0.045356673333333, 0.525865350000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 69 coordinates: [ 0.188581395000000, 0.378690006666667, 0.525865350000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 70 coordinates: [ 0.688581395000000, 0.378690006666667, 0.525865350000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 71 coordinates: [ 0.188581395000000, 0.712023340000000, 0.525865350000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 72 coordinates: [ 0.688581395000000, 0.712023340000000, 0.525865350000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 73 coordinates: [ 0.146300655000000, 0.115738083333333, 0.163867700000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.646300655000000, 0.115738083333333, 0.163867700000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.146300655000000, 0.449071416666667, 0.163867700000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.646300655000000, 0.449071416666667, 0.163867700000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.146300655000000, 0.782404750000000, 0.163867700000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 78 coordinates: [ 0.646300655000000, 0.782404750000000, 0.163867700000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 79 coordinates: [ 0.146300655000000, 0.217595250000000, 0.663867700000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 80 coordinates: [ 0.646300655000000, 0.217595250000000, 0.663867700000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 81 coordinates: [ 0.146300655000000, 0.550928583333333, 0.663867700000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 82 coordinates: [ 0.646300655000000, 0.550928583333333, 0.663867700000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 83 coordinates: [ 0.146300655000000, 0.884261916666667, 0.663867700000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 84 coordinates: [ 0.646300655000000, 0.884261916666667, 0.663867700000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 85 coordinates: [ 0.246674165000000, 0.282863786666667, 0.282772860000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 86 coordinates: [ 0.746674165000000, 0.282863786666667, 0.282772860000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 87 coordinates: [ 0.246674165000000, 0.616197120000000, 0.282772860000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 88 coordinates: [ 0.746674165000000, 0.616197120000000, 0.282772860000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 89 coordinates: [ 0.246674165000000, 0.949530453333333, 0.282772860000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 90 coordinates: [ 0.746674165000000, 0.949530453333333, 0.282772860000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 91 coordinates: [ 0.246674165000000, 0.050469546666667, 0.782772860000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 92 coordinates: [ 0.746674165000000, 0.050469546666667, 0.782772860000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 93 coordinates: [ 0.246674165000000, 0.383802880000000, 0.782772860000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 94 coordinates: [ 0.746674165000000, 0.383802880000000, 0.782772860000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 95 coordinates: [ 0.246674165000000, 0.717136213333333, 0.782772860000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 96 coordinates: [ 0.746674165000000, 0.717136213333333, 0.782772860000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 97 coordinates: [ 0.085884755000000, 0.121650470000000, 0.891331010000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 98 coordinates: [ 0.585884755000000, 0.121650470000000, 0.891331010000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 99 coordinates: [ 0.085884755000000, 0.454983803333333, 0.891331010000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 100 coordinates: [ 0.585884755000000, 0.454983803333333, 0.891331010000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 101 coordinates: [ 0.085884755000000, 0.788317136666667, 0.891331010000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 102 coordinates: [ 0.585884755000000, 0.788317136666667, 0.891331010000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 103 coordinates: [ 0.468818210000000, 0.048396703333333, 0.654742860000000 ] mass: 126.904470 reduced_to: 103 - symbol: I # 104 coordinates: [ 0.968818210000000, 0.048396703333333, 0.654742860000000 ] mass: 126.904470 reduced_to: 103 - symbol: I # 105 coordinates: [ 0.468818210000000, 0.381730036666667, 0.654742860000000 ] mass: 126.904470 reduced_to: 103 - symbol: I # 106 coordinates: [ 0.968818210000000, 0.381730036666667, 0.654742860000000 ] mass: 126.904470 reduced_to: 103 - symbol: I # 107 coordinates: [ 0.468818210000000, 0.715063370000000, 0.654742860000000 ] mass: 126.904470 reduced_to: 103 - symbol: I # 108 coordinates: [ 0.968818210000000, 0.715063370000000, 0.654742860000000 ] mass: 126.904470 reduced_to: 103born_effective_charge:- # 1 (Al) - [ 1.493148310000000, 0.270565580000000, 0.329045700000000 ] - [ -0.373731970000000, 3.157465960000000, -0.520601330000000 ] - [ 0.920982820000000, 0.919670470000000, 2.889215260000000 ]- # 2 (Al) - [ 1.493148310000000, -0.270565580000000, 0.329045700000000 ] - [ 0.373731970000000, 3.157465960000000, 0.520601330000000 ] - [ 0.920982820000000, -0.919670470000000, 2.889215260000000 ]- # 3 (Te) - [ 3.570535320000000, -0.504130220000000, 0.045155460000000 ] - [ -0.706564100000000, 3.915961800000000, -0.215501040000000 ] - [ 0.254491610000000, -0.662911350000000, 3.156697140000000 ]- # 4 (Te) - [ 3.570535320000000, 0.504130220000000, 0.045155460000000 ] - [ 0.706564100000000, 3.915961800000000, 0.215501040000000 ] - [ 0.254491610000000, 0.662911350000000, 3.156697140000000 ]- # 5 (I) - [ 0.116036890000000, -0.025773130000000, -0.010840660000000 ] - [ 0.344653490000000, -0.333827750000000, 0.132773950000000 ] - [ -0.203400120000000, 0.099868420000000, -0.329736010000000 ]- # 6 (I) - [ -1.067181100000000, 0.842735500000000, 0.050090650000000 ] - [ 0.930323820000000, -0.741988100000000, 0.067208690000000 ] - [ -0.042881560000000, 0.075105890000000, -0.161311820000000 ]- # 7 (I) - [ 0.155789280000000, -0.449544330000000, 0.330375110000000 ] - [ -0.334966440000000, 0.143095520000000, -0.073195830000000 ] - [ 0.395717930000000, -0.393079180000000, -0.133522760000000 ]- # 8 (I) - [ 0.155789280000000, 0.449544330000000, 0.330375110000000 ] - [ 0.334966440000000, 0.143095520000000, 0.073195830000000 ] - [ 0.395717930000000, 0.393079180000000, -0.133522760000000 ]- # 9 (I) - [ -1.031350090000000, 0.002813970000000, 0.235031960000000 ] - [ -0.405492190000000, -1.238162480000000, -0.759628300000000 ] - [ -0.257203030000000, -0.698868190000000, -1.191479900000000 ]- # 10 (I) - [ -1.067181100000000, -0.842735500000000, 0.050090650000000 ] - [ -0.930323820000000, -0.741988100000000, -0.067208690000000 ] - [ -0.042881560000000, -0.075105890000000, -0.161311820000000 ]- # 11 (I) - [ -1.139059490000000, -0.742250200000000, -0.099386620000000 ] - [ -0.684651550000000, -1.279416100000000, -0.611828230000000 ] - [ -0.030901590000000, -0.468759060000000, -1.104620230000000 ]- # 12 (I) - [ -1.139059490000000, 0.742250200000000, -0.099386620000000 ] - [ 0.684651550000000, -1.279416100000000, 0.611828230000000 ] - [ -0.030901590000000, 0.468759060000000, -1.104620230000000 ]- # 13 (I) - [ -0.562725480000000, 0.455241740000000, -0.383309680000000 ] - 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