# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c13eb19a-e24b-40f1-89d6-15a178c538ae/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 CuTe2I / P2_1/c (14) / materials id 31037](https://mdr.nims.go.jp/datasets/d8aca5d6-9c45-422d-bf84-eb7d2318f597) ## 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, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.598110940000000, 0.000000000000000, 0.034519800000000 ] # a - [ 0.000000000000000, 4.881164400000000, 0.000000000000000 ] # b - [ -5.575850610000000, 0.000000000000000, 11.370788760000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.806610290000000, 0.868800320000000, 0.248317520000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.193389710000000, 0.368800320000000, 0.251682480000000 ] mass: 63.546000 - symbol: Cu # 3 coordinates: [ 0.193389710000000, 0.131199680000000, 0.751682480000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.806610290000000, 0.631199680000000, 0.748317520000000 ] mass: 63.546000 - symbol: Te # 5 coordinates: [ 0.722336350000000, 0.509813730000000, 0.357346040000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.277663650000000, 0.009813730000000, 0.142653960000000 ] mass: 127.600000 - symbol: Te # 7 coordinates: [ 0.277663650000000, 0.490186270000000, 0.642653960000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.722336350000000, 0.990186270000000, 0.857346040000000 ] mass: 127.600000 - symbol: Te # 9 coordinates: [ 0.422498730000000, 0.722803480000000, 0.359151290000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.577501270000000, 0.222803480000000, 0.140848710000000 ] mass: 127.600000 - symbol: Te # 11 coordinates: [ 0.577501270000000, 0.277196520000000, 0.640848710000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.422498730000000, 0.777196520000000, 0.859151290000000 ] mass: 127.600000 - symbol: I # 13 coordinates: [ 0.092873560000000, 0.115703100000000, 0.390461210000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.907126440000000, 0.615703100000000, 0.109538790000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.907126440000000, 0.884296900000000, 0.609538790000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.092873560000000, 0.384296900000000, 0.890461210000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.116076094741019, 0.000000000000000, 0.056919794864620 ] # a* - [ 0.000000000000000, 0.204869149664371, 0.000000000000000 ] # b* - [ -0.000352387478109, 0.000000000000000, 0.087771847769796 ] # c*unit_cell: lattice: - [ 8.598110940000000, 0.000000000000000, 0.034519800000000 ] # a - [ 0.000000000000000, 4.881164400000000, 0.000000000000000 ] # b - [ -5.575850610000000, 0.000000000000000, 11.370788760000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.806610290000000, 0.868800320000000, 0.248317520000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.193389710000000, 0.368800320000000, 0.251682480000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.193389710000000, 0.131199680000000, 0.751682480000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.806610290000000, 0.631199680000000, 0.748317520000000 ] mass: 63.546000 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.722336350000000, 0.509813730000000, 0.357346040000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.277663650000000, 0.009813730000000, 0.142653960000000 ] mass: 127.600000 reduced_to: 6 - symbol: Te # 7 coordinates: [ 0.277663650000000, 0.490186270000000, 0.642653960000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.722336350000000, 0.990186270000000, 0.857346040000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.422498730000000, 0.722803480000000, 0.359151290000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.577501270000000, 0.222803480000000, 0.140848710000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 11 coordinates: [ 0.577501270000000, 0.277196520000000, 0.640848710000000 ] mass: 127.600000 reduced_to: 11 - symbol: Te # 12 coordinates: [ 0.422498730000000, 0.777196520000000, 0.859151290000000 ] mass: 127.600000 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.092873560000000, 0.115703100000000, 0.390461210000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.907126440000000, 0.615703100000000, 0.109538790000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.907126440000000, 0.884296900000000, 0.609538790000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.092873560000000, 0.384296900000000, 0.890461210000000 ] mass: 126.904470 reduced_to: 16supercell: lattice: - [ 17.196221880000000, 0.000000000000000, 0.069039600000000 ] # a - [ 0.000000000000000, 14.643493200000002, 0.000000000000000 ] # b - [ -5.575850610000000, 0.000000000000000, 11.370788760000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.403305145000000, 0.289600106666667, 0.248317520000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.903305145000000, 0.289600106666667, 0.248317520000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.403305145000000, 0.622933440000000, 0.248317520000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.903305145000000, 0.622933440000000, 0.248317520000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.403305145000000, 0.956266773333333, 0.248317520000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 6 coordinates: [ 0.903305145000000, 0.956266773333333, 0.248317520000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 7 coordinates: [ 0.096694855000000, 0.122933440000000, 0.251682480000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.596694855000000, 0.122933440000000, 0.251682480000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 9 coordinates: [ 0.096694855000000, 0.456266773333333, 0.251682480000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 10 coordinates: [ 0.596694855000000, 0.456266773333333, 0.251682480000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 11 coordinates: [ 0.096694855000000, 0.789600106666667, 0.251682480000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 12 coordinates: [ 0.596694855000000, 0.789600106666667, 0.251682480000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 13 coordinates: [ 0.096694855000000, 0.043733226666667, 0.751682480000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.596694855000000, 0.043733226666667, 0.751682480000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.096694855000000, 0.377066560000000, 0.751682480000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 16 coordinates: [ 0.596694855000000, 0.377066560000000, 0.751682480000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 17 coordinates: [ 0.096694855000000, 0.710399893333333, 0.751682480000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 18 coordinates: [ 0.596694855000000, 0.710399893333333, 0.751682480000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 19 coordinates: [ 0.403305145000000, 0.210399893333333, 0.748317520000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 20 coordinates: [ 0.903305145000000, 0.210399893333333, 0.748317520000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 21 coordinates: [ 0.403305145000000, 0.543733226666667, 0.748317520000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 22 coordinates: [ 0.903305145000000, 0.543733226666667, 0.748317520000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 23 coordinates: [ 0.403305145000000, 0.877066560000000, 0.748317520000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 24 coordinates: [ 0.903305145000000, 0.877066560000000, 0.748317520000000 ] mass: 63.546000 reduced_to: 19 - symbol: Te # 25 coordinates: [ 0.361168175000000, 0.169937910000000, 0.357346040000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 26 coordinates: [ 0.861168175000000, 0.169937910000000, 0.357346040000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 27 coordinates: [ 0.361168175000000, 0.503271243333333, 0.357346040000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 28 coordinates: [ 0.861168175000000, 0.503271243333333, 0.357346040000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 29 coordinates: [ 0.361168175000000, 0.836604576666667, 0.357346040000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 30 coordinates: [ 0.861168175000000, 0.836604576666667, 0.357346040000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 31 coordinates: [ 0.138831825000000, 0.003271243333333, 0.142653960000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 32 coordinates: [ 0.638831825000000, 0.003271243333333, 0.142653960000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 33 coordinates: [ 0.138831825000000, 0.336604576666667, 0.142653960000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 34 coordinates: [ 0.638831825000000, 0.336604576666667, 0.142653960000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 35 coordinates: [ 0.138831825000000, 0.669937910000000, 0.142653960000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 36 coordinates: [ 0.638831825000000, 0.669937910000000, 0.142653960000000 ] mass: 127.600000 reduced_to: 31 - symbol: Te # 37 coordinates: [ 0.138831825000000, 0.163395423333333, 0.642653960000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 38 coordinates: [ 0.638831825000000, 0.163395423333333, 0.642653960000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 39 coordinates: [ 0.138831825000000, 0.496728756666667, 0.642653960000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 40 coordinates: [ 0.638831825000000, 0.496728756666667, 0.642653960000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 41 coordinates: [ 0.138831825000000, 0.830062090000000, 0.642653960000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 42 coordinates: [ 0.638831825000000, 0.830062090000000, 0.642653960000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 43 coordinates: [ 0.361168175000000, 0.330062090000000, 0.857346040000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 44 coordinates: [ 0.861168175000000, 0.330062090000000, 0.857346040000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 45 coordinates: [ 0.361168175000000, 0.663395423333333, 0.857346040000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 46 coordinates: [ 0.861168175000000, 0.663395423333333, 0.857346040000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 47 coordinates: [ 0.361168175000000, 0.996728756666667, 0.857346040000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 48 coordinates: [ 0.861168175000000, 0.996728756666667, 0.857346040000000 ] mass: 127.600000 reduced_to: 43 - symbol: Te # 49 coordinates: [ 0.211249365000000, 0.240934493333333, 0.359151290000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.711249365000000, 0.240934493333333, 0.359151290000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.211249365000000, 0.574267826666667, 0.359151290000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.711249365000000, 0.574267826666667, 0.359151290000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 53 coordinates: [ 0.211249365000000, 0.907601160000000, 0.359151290000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 54 coordinates: [ 0.711249365000000, 0.907601160000000, 0.359151290000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 55 coordinates: [ 0.288750635000000, 0.074267826666667, 0.140848710000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 56 coordinates: [ 0.788750635000000, 0.074267826666667, 0.140848710000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 57 coordinates: [ 0.288750635000000, 0.407601160000000, 0.140848710000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 58 coordinates: [ 0.788750635000000, 0.407601160000000, 0.140848710000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 59 coordinates: [ 0.288750635000000, 0.740934493333333, 0.140848710000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 60 coordinates: [ 0.788750635000000, 0.740934493333333, 0.140848710000000 ] mass: 127.600000 reduced_to: 55 - symbol: Te # 61 coordinates: [ 0.288750635000000, 0.092398840000000, 0.640848710000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 62 coordinates: [ 0.788750635000000, 0.092398840000000, 0.640848710000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 63 coordinates: [ 0.288750635000000, 0.425732173333333, 0.640848710000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 64 coordinates: [ 0.788750635000000, 0.425732173333333, 0.640848710000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 65 coordinates: [ 0.288750635000000, 0.759065506666667, 0.640848710000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 66 coordinates: [ 0.788750635000000, 0.759065506666667, 0.640848710000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 67 coordinates: [ 0.211249365000000, 0.259065506666667, 0.859151290000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 68 coordinates: [ 0.711249365000000, 0.259065506666667, 0.859151290000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 69 coordinates: [ 0.211249365000000, 0.592398840000000, 0.859151290000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 70 coordinates: [ 0.711249365000000, 0.592398840000000, 0.859151290000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 71 coordinates: [ 0.211249365000000, 0.925732173333333, 0.859151290000000 ] mass: 127.600000 reduced_to: 67 - symbol: Te # 72 coordinates: [ 0.711249365000000, 0.925732173333333, 0.859151290000000 ] mass: 127.600000 reduced_to: 67 - symbol: I # 73 coordinates: [ 0.046436780000000, 0.038567700000000, 0.390461210000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.546436780000000, 0.038567700000000, 0.390461210000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.046436780000000, 0.371901033333333, 0.390461210000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.546436780000000, 0.371901033333333, 0.390461210000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.046436780000000, 0.705234366666667, 0.390461210000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 78 coordinates: [ 0.546436780000000, 0.705234366666667, 0.390461210000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 79 coordinates: [ 0.453563220000000, 0.205234366666667, 0.109538790000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 80 coordinates: [ 0.953563220000000, 0.205234366666667, 0.109538790000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 81 coordinates: [ 0.453563220000000, 0.538567700000000, 0.109538790000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 82 coordinates: [ 0.953563220000000, 0.538567700000000, 0.109538790000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 83 coordinates: [ 0.453563220000000, 0.871901033333333, 0.109538790000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 84 coordinates: [ 0.953563220000000, 0.871901033333333, 0.109538790000000 ] mass: 126.904470 reduced_to: 79 - symbol: I # 85 coordinates: [ 0.453563220000000, 0.294765633333333, 0.609538790000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 86 coordinates: [ 0.953563220000000, 0.294765633333333, 0.609538790000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 87 coordinates: [ 0.453563220000000, 0.628098966666667, 0.609538790000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 88 coordinates: [ 0.953563220000000, 0.628098966666667, 0.609538790000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 89 coordinates: [ 0.453563220000000, 0.961432300000000, 0.609538790000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 90 coordinates: [ 0.953563220000000, 0.961432300000000, 0.609538790000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 91 coordinates: [ 0.046436780000000, 0.128098966666667, 0.890461210000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 92 coordinates: [ 0.546436780000000, 0.128098966666667, 0.890461210000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 93 coordinates: [ 0.046436780000000, 0.461432300000000, 0.890461210000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 94 coordinates: [ 0.546436780000000, 0.461432300000000, 0.890461210000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 95 coordinates: [ 0.046436780000000, 0.794765633333333, 0.890461210000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 96 coordinates: [ 0.546436780000000, 0.794765633333333, 0.890461210000000 ] mass: 126.904470 reduced_to: 91born_effective_charge:- # 1 (Cu) - [ 0.635899570000000, 0.126906700000000, 0.135712230000000 ] - [ 0.036273830000000, 0.459144130000000, 0.612991210000000 ] - [ 0.050723200000000, 0.519249840000000, 0.738241560000000 ]- # 2 (Cu) - [ 0.635899570000000, -0.126906700000000, 0.135712230000000 ] - [ -0.036273830000000, 0.459144130000000, -0.612991210000000 ] - [ 0.050723200000000, -0.519249840000000, 0.738241560000000 ]- # 3 (Cu) - [ 0.635899570000000, 0.126906700000000, 0.135712230000000 ] - [ 0.036273830000000, 0.459144130000000, 0.612991210000000 ] - [ 0.050723200000000, 0.519249840000000, 0.738241560000000 ]- # 4 (Cu) - [ 0.635899570000000, -0.126906700000000, 0.135712230000000 ] - [ -0.036273830000000, 0.459144130000000, -0.612991210000000 ] - [ 0.050723200000000, -0.519249840000000, 0.738241560000000 ]- # 5 (Te) - [ 0.778330120000000, -0.256432270000000, 0.587324180000000 ] - [ -0.396331280000000, 1.376327760000000, 1.094430930000000 ] - [ 0.728488640000000, 1.525407610000000, 2.203409130000000 ]- # 6 (Te) - [ 0.778330120000000, 0.256432270000000, 0.587324180000000 ] - [ 0.396331280000000, 1.376327760000000, -1.094430930000000 ] - [ 0.728488640000000, -1.525407610000000, 2.203409130000000 ]- # 7 (Te) - [ 0.778330120000000, -0.256432270000000, 0.587324180000000 ] - [ -0.396331280000000, 1.376327760000000, 1.094430930000000 ] - [ 0.728488640000000, 1.525407610000000, 2.203409130000000 ]- # 8 (Te) - [ 0.778330120000000, 0.256432270000000, 0.587324180000000 ] - [ 0.396331280000000, 1.376327760000000, -1.094430930000000 ] - [ 0.728488640000000, -1.525407610000000, 2.203409130000000 ]- # 9 (Te) - [ 0.804912820000000, -0.277668940000000, -0.314253550000000 ] - [ -0.646660150000000, 0.059301440000000, 0.526789340000000 ] - [ -0.513369610000000, 0.725473120000000, -0.788248260000000 ]- # 10 (Te) - [ 0.804912820000000, 0.277668940000000, -0.314253550000000 ] - [ 0.646660150000000, 0.059301440000000, -0.526789340000000 ] - [ -0.513369610000000, -0.725473120000000, -0.788248260000000 ]- # 11 (Te) - [ 0.804912820000000, -0.277668940000000, -0.314253550000000 ] - [ -0.646660150000000, 0.059301440000000, 0.526789340000000 ] - [ -0.513369610000000, 0.725473120000000, -0.788248260000000 ]- # 12 (Te) - [ 0.804912820000000, 0.277668940000000, -0.314253550000000 ] - [ 0.646660150000000, 0.059301440000000, -0.526789340000000 ] - [ -0.513369610000000, -0.725473120000000, -0.788248260000000 ]- # 13 (I) - [ -2.219142510000000, 0.699262100000000, -0.408782860000000 ] - [ 0.226937120000000, -1.894773340000000, -0.457899010000000 ] - [ -0.265842230000000, -0.606281520000000, -2.153402430000000 ]- # 14 (I) - [ -2.219142510000000, -0.699262100000000, -0.408782860000000 ] - [ -0.226937120000000, -1.894773340000000, 0.457899010000000 ] - [ -0.265842230000000, 0.606281520000000, -2.153402430000000 ]- # 15 (I) - [ -2.219142510000000, 0.699262100000000, -0.408782860000000 ] - [ 0.226937120000000, -1.894773340000000, -0.457899010000000 ] - [ -0.265842230000000, -0.606281520000000, -2.153402430000000 ]- # 16 (I) - [ -2.219142510000000, -0.699262100000000, -0.408782860000000 ] - [ -0.226937120000000, -1.894773340000000, 0.457899010000000 ] - [ -0.265842230000000, 0.606281520000000, -2.153402430000000 ]dielectric_constant: - [ 14.493083499999999, 0.000000000000000, 0.680321570000000 ] - [ 0.000000000000000, 12.615205630000000, 0.000000000000000 ] - [ 0.680325680000000, 0.000000000000000, 14.752997510000000 ]displacements:- atom: 1 displacement: [ 0.0099999194073925, 0.0000000000000000, 0.0000401477976230 ] forces: - [ -0.0513782800000000, 0.0010959300000000, -0.0011730800000000 ] - [ -0.0050567500000000, -0.0012539300000000, -0.0034956400000000 ] - [ -0.0051391100000000, -0.0013918400000000, -0.0035857800000000 ] - [ -0.0049731100000000, -0.0012355800000000, -0.0034666200000000 ] - [ -0.0051388300000000, -0.0011019600000000, -0.0034467600000000 ] - [ -0.0049713300000000, -0.0012511100000000, -0.0035237200000000 ] - [ 0.0051757000000000, -0.0014216200000000, 0.0034846600000000 ] - [ 0.0056406300000000, -0.0016643100000000, 0.0039414400000000 ] - [ 0.0051737700000000, -0.0011236600000000, 0.0035857000000000 ] - 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