# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/04358144-4491-4050-bdae-2f6afb27ecc2/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 CdI2 / P3m1 (156) / materials id 569611](https://mdr.nims.go.jp/datasets/a688630d-217a-493e-9506-5ef87e97f9ec) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P3m1" number: 156 Hall_symbol: "P 3 -2\""supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.221730140000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110865070000000, 3.656125550000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 116.443151909999997 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.602955610000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.720569630000000 ] mass: 112.411000 - symbol: Cd # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.367663030000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.485282230000000 ] mass: 112.411000 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.955868490000000 ] mass: 112.411000 - symbol: Cd # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.544140600000000 ] mass: 112.411000 - symbol: Cd # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.897044170000000 ] mass: 112.411000 - symbol: Cd # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.308818140000000 ] mass: 112.411000 - symbol: Cd # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250005610000000 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.838220720000000 ] mass: 112.411000 - symbol: Cd # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.426464090000000 ] mass: 112.411000 - symbol: Cd # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.661770160000000 ] mass: 112.411000 - symbol: Cd # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.014712880000000 ] mass: 112.411000 - symbol: Cd # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.132356480000000 ] mass: 112.411000 - symbol: Cd # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.073526840000000 ] mass: 112.411000 - symbol: Cd # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.779406360000000 ] mass: 112.411000 - symbol: Cd # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.191177040000000 ] mass: 112.411000 - symbol: I # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.323463970000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.441107130000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.558782720000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.470642490000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.588316760000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.882404870000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.147001840000000 ] mass: 126.904470 - symbol: I # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.176534840000000 ] mass: 126.904470 - symbol: I # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.647131770000000 ] mass: 126.904470 - symbol: I # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.235364800000000 ] mass: 126.904470 - symbol: I # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.205822420000000 ] mass: 126.904470 - symbol: I # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.676410850000000 ] mass: 126.904470 - symbol: I # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.117714970000000 ] mass: 126.904470 - symbol: I # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.382307450000000 ] mass: 126.904470 - symbol: I # 32 coordinates: [ 0.666666670000000, 0.333333330000000, 0.411821970000000 ] mass: 126.904470 - symbol: I # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.058884980000000 ] mass: 126.904470 - symbol: I # 34 coordinates: [ 0.666666670000000, 0.333333330000000, 0.941229160000000 ] mass: 126.904470 - symbol: I # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.029358350000000 ] mass: 126.904470 - symbol: I # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000071160000000 ] mass: 126.904470 - symbol: I # 37 coordinates: [ 0.666666670000000, 0.333333330000000, 0.529500050000000 ] mass: 126.904470 - symbol: I # 38 coordinates: [ 0.000000000000000, 0.000000000000000, 0.353021960000000 ] mass: 126.904470 - symbol: I # 39 coordinates: [ 0.333333330000000, 0.666666670000000, 0.617597700000000 ] mass: 126.904470 - symbol: I # 40 coordinates: [ 0.666666670000000, 0.333333330000000, 0.705931640000000 ] mass: 126.904470 - symbol: I # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.911687090000000 ] mass: 126.904470 - symbol: I # 42 coordinates: [ 0.333333330000000, 0.666666670000000, 0.088171550000000 ] mass: 126.904470 - symbol: I # 43 coordinates: [ 0.333333330000000, 0.666666670000000, 0.794047450000000 ] mass: 126.904470 - symbol: I # 44 coordinates: [ 0.666666670000000, 0.333333330000000, 0.294176130000000 ] mass: 126.904470 - symbol: I # 45 coordinates: [ 0.666666670000000, 0.333333330000000, 0.823582010000000 ] mass: 126.904470 - symbol: I # 46 coordinates: [ 0.333333330000000, 0.666666670000000, 0.970513350000000 ] mass: 126.904470 - symbol: I # 47 coordinates: [ 0.666666670000000, 0.333333330000000, 0.764768000000000 ] mass: 126.904470 - symbol: I # 48 coordinates: [ 0.333333330000000, 0.666666670000000, 0.735211110000000 ] mass: 126.904470 - symbol: I # 49 coordinates: [ 0.333333330000000, 0.666666670000000, 0.264650120000000 ] mass: 126.904470 - symbol: I # 50 coordinates: [ 0.333333330000000, 0.666666670000000, 0.852862260000000 ] mass: 126.904470 - symbol: I # 51 coordinates: [ 0.333333330000000, 0.666666670000000, 0.499925000000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.236869711430679, 0.136756791626042, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.273513583252085, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.008587881585110 ] # c*unit_cell: lattice: - [ 4.221730140000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110865070000000, 3.656125550000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 116.443151909999997 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.602955610000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.720569630000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.367663030000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.485282230000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.955868490000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.544140600000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.897044170000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.308818140000000 ] mass: 112.411000 reduced_to: 8 - symbol: Cd # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250005610000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.838220720000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.426464090000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.661770160000000 ] mass: 112.411000 reduced_to: 12 - symbol: Cd # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.014712880000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.132356480000000 ] mass: 112.411000 reduced_to: 14 - symbol: Cd # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.073526840000000 ] mass: 112.411000 reduced_to: 15 - symbol: Cd # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.779406360000000 ] mass: 112.411000 reduced_to: 16 - symbol: Cd # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.191177040000000 ] mass: 112.411000 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.323463970000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.441107130000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.558782720000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.470642490000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.588316760000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.882404870000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.147001840000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.176534840000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.647131770000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.235364800000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.205822420000000 ] mass: 126.904470 reduced_to: 28 - symbol: I # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.676410850000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.117714970000000 ] mass: 126.904470 reduced_to: 30 - symbol: I # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.382307450000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.666666670000000, 0.333333330000000, 0.411821970000000 ] mass: 126.904470 reduced_to: 32 - symbol: I # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.058884980000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.666666670000000, 0.333333330000000, 0.941229160000000 ] mass: 126.904470 reduced_to: 34 - symbol: I # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.029358350000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000071160000000 ] mass: 126.904470 reduced_to: 36 - symbol: I # 37 coordinates: [ 0.666666670000000, 0.333333330000000, 0.529500050000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.000000000000000, 0.000000000000000, 0.353021960000000 ] mass: 126.904470 reduced_to: 38 - symbol: I # 39 coordinates: [ 0.333333330000000, 0.666666670000000, 0.617597700000000 ] mass: 126.904470 reduced_to: 39 - symbol: I # 40 coordinates: [ 0.666666670000000, 0.333333330000000, 0.705931640000000 ] mass: 126.904470 reduced_to: 40 - symbol: I # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.911687090000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.333333330000000, 0.666666670000000, 0.088171550000000 ] mass: 126.904470 reduced_to: 42 - symbol: I # 43 coordinates: [ 0.333333330000000, 0.666666670000000, 0.794047450000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 44 coordinates: [ 0.666666670000000, 0.333333330000000, 0.294176130000000 ] mass: 126.904470 reduced_to: 44 - symbol: I # 45 coordinates: [ 0.666666670000000, 0.333333330000000, 0.823582010000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.333333330000000, 0.666666670000000, 0.970513350000000 ] mass: 126.904470 reduced_to: 46 - symbol: I # 47 coordinates: [ 0.666666670000000, 0.333333330000000, 0.764768000000000 ] mass: 126.904470 reduced_to: 47 - symbol: I # 48 coordinates: [ 0.333333330000000, 0.666666670000000, 0.735211110000000 ] mass: 126.904470 reduced_to: 48 - symbol: I # 49 coordinates: [ 0.333333330000000, 0.666666670000000, 0.264650120000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.333333330000000, 0.666666670000000, 0.852862260000000 ] mass: 126.904470 reduced_to: 50 - symbol: I # 51 coordinates: [ 0.333333330000000, 0.666666670000000, 0.499925000000000 ] mass: 126.904470 reduced_to: 51supercell: lattice: - [ 4.221730140000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110865070000000, 3.656125550000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 116.443151909999997 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.602955610000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.720569630000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.367663030000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.485282230000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.955868490000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.544140600000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.897044170000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.308818140000000 ] mass: 112.411000 reduced_to: 8 - symbol: Cd # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250005610000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.838220720000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.426464090000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.661770160000000 ] mass: 112.411000 reduced_to: 12 - symbol: Cd # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.014712880000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.132356480000000 ] mass: 112.411000 reduced_to: 14 - symbol: Cd # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.073526840000000 ] mass: 112.411000 reduced_to: 15 - symbol: Cd # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.779406360000000 ] mass: 112.411000 reduced_to: 16 - symbol: Cd # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.191177040000000 ] mass: 112.411000 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.323463970000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.441107130000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.558782720000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.470642490000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.588316760000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.882404870000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.147001840000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.176534840000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.647131770000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.235364800000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.205822420000000 ] mass: 126.904470 reduced_to: 28 - symbol: I # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.676410850000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.117714970000000 ] mass: 126.904470 reduced_to: 30 - symbol: I # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.382307450000000 ] mass: 126.904470 reduced_to: 31 - symbol: I # 32 coordinates: [ 0.666666670000000, 0.333333330000000, 0.411821970000000 ] mass: 126.904470 reduced_to: 32 - symbol: I # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.058884980000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.666666670000000, 0.333333330000000, 0.941229160000000 ] mass: 126.904470 reduced_to: 34 - symbol: I # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.029358350000000 ] mass: 126.904470 reduced_to: 35 - symbol: I # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000071160000000 ] mass: 126.904470 reduced_to: 36 - symbol: I # 37 coordinates: [ 0.666666670000000, 0.333333330000000, 0.529500050000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.000000000000000, 0.000000000000000, 0.353021960000000 ] mass: 126.904470 reduced_to: 38 - symbol: I # 39 coordinates: [ 0.333333330000000, 0.666666670000000, 0.617597700000000 ] mass: 126.904470 reduced_to: 39 - symbol: I # 40 coordinates: [ 0.666666670000000, 0.333333330000000, 0.705931640000000 ] mass: 126.904470 reduced_to: 40 - symbol: I # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.911687090000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.333333330000000, 0.666666670000000, 0.088171550000000 ] mass: 126.904470 reduced_to: 42 - symbol: I # 43 coordinates: [ 0.333333330000000, 0.666666670000000, 0.794047450000000 ] mass: 126.904470 reduced_to: 43 - symbol: I # 44 coordinates: [ 0.666666670000000, 0.333333330000000, 0.294176130000000 ] mass: 126.904470 reduced_to: 44 - symbol: I # 45 coordinates: [ 0.666666670000000, 0.333333330000000, 0.823582010000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.333333330000000, 0.666666670000000, 0.970513350000000 ] mass: 126.904470 reduced_to: 46 - symbol: I # 47 coordinates: [ 0.666666670000000, 0.333333330000000, 0.764768000000000 ] mass: 126.904470 reduced_to: 47 - symbol: I # 48 coordinates: [ 0.333333330000000, 0.666666670000000, 0.735211110000000 ] mass: 126.904470 reduced_to: 48 - symbol: I # 49 coordinates: [ 0.333333330000000, 0.666666670000000, 0.264650120000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.333333330000000, 0.666666670000000, 0.852862260000000 ] mass: 126.904470 reduced_to: 50 - symbol: I # 51 coordinates: [ 0.333333330000000, 0.666666670000000, 0.499925000000000 ] mass: 126.904470 reduced_to: 51displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0214678200000000, 0.0000001400000000, -0.0003850000000000 ] - [ -0.0000008700000000, -0.0000000500000000, 0.0001138400000000 ] - [ -0.0000045000000000, 0.0000004000000000, -0.0006208300000000 ] - [ -0.0000005300000000, -0.0000000100000000, 0.0000197800000000 ] - [ -0.0000010100000000, -0.0000001800000000, 0.0001329100000000 ] - [ 0.0000939100000000, 0.0000001200000000, -0.0003669600000000 ] - [ -0.0000004100000000, -0.0000001000000000, 0.0004969200000000 ] - [ -0.0000003100000000, -0.0000000400000000, 0.0001166200000000 ] - [ -0.0000039500000000, 0.0000004100000000, -0.0003125800000000 ] - [ -0.0000028200000000, -0.0000000700000000, -0.0001426700000000 ] - 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