# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a2cd4a30-e2c3-436a-ac96-153cf11db788/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 AlCl3 / C2/m (12) / materials id 25469](https://mdr.nims.go.jp/datasets/99a18521-9d87-4782-9d26-d27de2191a2f) ## 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, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 2.964628005000000, -5.134227845000000, 0.004986800000000 ] # a - [ 2.964628005000000, 5.134227845000000, 0.004986800000000 ] # b - [ -1.915535350000000, 0.000000000000000, 6.228426530000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.833373490000000, 0.166626510000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.166626510000000, 0.833373490000000, 0.000000000000000 ] mass: 26.981539 - symbol: Cl # 3 coordinates: [ 0.790787470000000, 0.790787470000000, 0.786619330000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.209212530000000, 0.209212530000000, 0.213380670000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.568450830000000, 0.927489230000000, 0.213048840000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.072510770000000, 0.431549170000000, 0.786951160000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.431549170000000, 0.072510770000000, 0.786951160000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.927489230000000, 0.568450830000000, 0.213048840000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.168568019441040, -0.097385627419501, 0.051842628080065 ] # a* - [ 0.168568019441040, 0.097385627419501, 0.051842628080065 ] # b* - [ -0.000269928526988, 0.000000000000000, 0.160471178001450 ] # c*unit_cell: lattice: - [ 5.929256010000000, 0.000000000000000, 0.009973600000000 ] # a - [ 0.000000000000000, 10.268455690000000, 0.000000000000000 ] # b - [ -1.915535350000000, 0.000000000000000, 6.228426530000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.166626510000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.000000000000000, 0.833373490000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.500000000000000, 0.666626510000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.500000000000000, 0.333373490000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Cl # 5 coordinates: [ 0.290787470000000, 0.500000000000000, 0.786619330000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.709212530000000, 0.500000000000000, 0.213380670000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.247970030000000, 0.679519200000000, 0.213048840000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.752029970000000, 0.679519200000000, 0.786951160000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.752029970000000, 0.320480800000000, 0.786951160000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.247970030000000, 0.320480800000000, 0.213048840000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.790787470000000, 0.000000000000000, 0.786619330000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 12 coordinates: [ 0.209212530000000, 0.000000000000000, 0.213380670000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 13 coordinates: [ 0.747970030000000, 0.179519200000000, 0.213048840000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 14 coordinates: [ 0.252029970000000, 0.179519200000000, 0.786951160000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 15 coordinates: [ 0.252029970000000, 0.820480800000000, 0.786951160000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 16 coordinates: [ 0.747970030000000, 0.820480800000000, 0.213048840000000 ] mass: 35.453000 reduced_to: 10supercell: lattice: - [ 11.858512019999999, 0.000000000000000, 0.019947200000000 ] # a - [ 0.000000000000000, 20.536911379999999, 0.000000000000000 ] # b - [ -3.831070700000000, 0.000000000000000, 12.456853060000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.083313255000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.500000000000000, 0.083313255000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.000000000000000, 0.583313255000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.500000000000000, 0.583313255000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.000000000000000, 0.083313255000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.500000000000000, 0.083313255000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.000000000000000, 0.583313255000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 8 coordinates: [ 0.500000000000000, 0.583313255000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 9 coordinates: [ 0.000000000000000, 0.416686745000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.500000000000000, 0.416686745000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 11 coordinates: [ 0.000000000000000, 0.916686745000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 12 coordinates: [ 0.500000000000000, 0.916686745000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 13 coordinates: [ 0.000000000000000, 0.416686745000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 14 coordinates: [ 0.500000000000000, 0.416686745000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 15 coordinates: [ 0.000000000000000, 0.916686745000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 16 coordinates: [ 0.500000000000000, 0.916686745000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 17 coordinates: [ 0.250000000000000, 0.333313255000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 18 coordinates: [ 0.750000000000000, 0.333313255000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 19 coordinates: [ 0.250000000000000, 0.833313255000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 20 coordinates: [ 0.750000000000000, 0.833313255000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 21 coordinates: [ 0.250000000000000, 0.333313255000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 22 coordinates: [ 0.750000000000000, 0.333313255000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 23 coordinates: [ 0.250000000000000, 0.833313255000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 24 coordinates: [ 0.750000000000000, 0.833313255000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 25 coordinates: [ 0.250000000000000, 0.166686745000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 26 coordinates: [ 0.750000000000000, 0.166686745000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 27 coordinates: [ 0.250000000000000, 0.666686745000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 28 coordinates: [ 0.750000000000000, 0.666686745000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 29 coordinates: [ 0.250000000000000, 0.166686745000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 30 coordinates: [ 0.750000000000000, 0.166686745000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 31 coordinates: [ 0.250000000000000, 0.666686745000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 32 coordinates: [ 0.750000000000000, 0.666686745000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Cl # 33 coordinates: [ 0.145393735000000, 0.250000000000000, 0.393309665000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.645393735000000, 0.250000000000000, 0.393309665000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.145393735000000, 0.750000000000000, 0.393309665000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.645393735000000, 0.750000000000000, 0.393309665000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.145393735000000, 0.250000000000000, 0.893309665000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 38 coordinates: [ 0.645393735000000, 0.250000000000000, 0.893309665000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 39 coordinates: [ 0.145393735000000, 0.750000000000000, 0.893309665000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 40 coordinates: [ 0.645393735000000, 0.750000000000000, 0.893309665000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 41 coordinates: [ 0.354606265000000, 0.250000000000000, 0.106690335000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.854606265000000, 0.250000000000000, 0.106690335000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.354606265000000, 0.750000000000000, 0.106690335000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.854606265000000, 0.750000000000000, 0.106690335000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.354606265000000, 0.250000000000000, 0.606690335000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 46 coordinates: [ 0.854606265000000, 0.250000000000000, 0.606690335000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 47 coordinates: [ 0.354606265000000, 0.750000000000000, 0.606690335000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 48 coordinates: [ 0.854606265000000, 0.750000000000000, 0.606690335000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 49 coordinates: [ 0.123985015000000, 0.339759600000000, 0.106524420000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.623985015000000, 0.339759600000000, 0.106524420000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.123985015000000, 0.839759600000000, 0.106524420000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.623985015000000, 0.839759600000000, 0.106524420000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.123985015000000, 0.339759600000000, 0.606524420000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 54 coordinates: [ 0.623985015000000, 0.339759600000000, 0.606524420000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 55 coordinates: [ 0.123985015000000, 0.839759600000000, 0.606524420000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 56 coordinates: [ 0.623985015000000, 0.839759600000000, 0.606524420000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 57 coordinates: [ 0.376014985000000, 0.339759600000000, 0.393475580000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.876014985000000, 0.339759600000000, 0.393475580000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.376014985000000, 0.839759600000000, 0.393475580000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.876014985000000, 0.839759600000000, 0.393475580000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.376014985000000, 0.339759600000000, 0.893475580000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 62 coordinates: [ 0.876014985000000, 0.339759600000000, 0.893475580000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 63 coordinates: [ 0.376014985000000, 0.839759600000000, 0.893475580000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 64 coordinates: [ 0.876014985000000, 0.839759600000000, 0.893475580000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 65 coordinates: [ 0.376014985000000, 0.160240400000000, 0.393475580000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.876014985000000, 0.160240400000000, 0.393475580000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 67 coordinates: [ 0.376014985000000, 0.660240400000000, 0.393475580000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 68 coordinates: [ 0.876014985000000, 0.660240400000000, 0.393475580000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 69 coordinates: [ 0.376014985000000, 0.160240400000000, 0.893475580000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 70 coordinates: [ 0.876014985000000, 0.160240400000000, 0.893475580000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 71 coordinates: [ 0.376014985000000, 0.660240400000000, 0.893475580000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 72 coordinates: [ 0.876014985000000, 0.660240400000000, 0.893475580000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 73 coordinates: [ 0.123985015000000, 0.160240400000000, 0.106524420000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.623985015000000, 0.160240400000000, 0.106524420000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.123985015000000, 0.660240400000000, 0.106524420000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.623985015000000, 0.660240400000000, 0.106524420000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.123985015000000, 0.160240400000000, 0.606524420000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 78 coordinates: [ 0.623985015000000, 0.160240400000000, 0.606524420000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 79 coordinates: [ 0.123985015000000, 0.660240400000000, 0.606524420000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 80 coordinates: [ 0.623985015000000, 0.660240400000000, 0.606524420000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 81 coordinates: [ 0.395393735000000, 0.000000000000000, 0.393309665000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 82 coordinates: [ 0.895393735000000, 0.000000000000000, 0.393309665000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 83 coordinates: [ 0.395393735000000, 0.500000000000000, 0.393309665000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 84 coordinates: [ 0.895393735000000, 0.500000000000000, 0.393309665000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 85 coordinates: [ 0.395393735000000, 0.000000000000000, 0.893309665000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 86 coordinates: [ 0.895393735000000, 0.000000000000000, 0.893309665000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 87 coordinates: [ 0.395393735000000, 0.500000000000000, 0.893309665000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 88 coordinates: [ 0.895393735000000, 0.500000000000000, 0.893309665000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 89 coordinates: [ 0.104606265000000, 0.000000000000000, 0.106690335000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 90 coordinates: [ 0.604606265000000, 0.000000000000000, 0.106690335000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 91 coordinates: [ 0.104606265000000, 0.500000000000000, 0.106690335000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 92 coordinates: [ 0.604606265000000, 0.500000000000000, 0.106690335000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 93 coordinates: [ 0.104606265000000, 0.000000000000000, 0.606690335000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 94 coordinates: [ 0.604606265000000, 0.000000000000000, 0.606690335000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 95 coordinates: [ 0.104606265000000, 0.500000000000000, 0.606690335000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 96 coordinates: [ 0.604606265000000, 0.500000000000000, 0.606690335000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 97 coordinates: [ 0.373985015000000, 0.089759600000000, 0.106524420000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 98 coordinates: [ 0.873985015000000, 0.089759600000000, 0.106524420000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 99 coordinates: [ 0.373985015000000, 0.589759600000000, 0.106524420000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 100 coordinates: [ 0.873985015000000, 0.589759600000000, 0.106524420000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 101 coordinates: [ 0.373985015000000, 0.089759600000000, 0.606524420000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 102 coordinates: [ 0.873985015000000, 0.089759600000000, 0.606524420000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 103 coordinates: [ 0.373985015000000, 0.589759600000000, 0.606524420000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 104 coordinates: [ 0.873985015000000, 0.589759600000000, 0.606524420000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 105 coordinates: [ 0.126014985000000, 0.089759600000000, 0.393475580000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 106 coordinates: [ 0.626014985000000, 0.089759600000000, 0.393475580000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 107 coordinates: [ 0.126014985000000, 0.589759600000000, 0.393475580000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 108 coordinates: [ 0.626014985000000, 0.589759600000000, 0.393475580000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 109 coordinates: [ 0.126014985000000, 0.089759600000000, 0.893475580000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 110 coordinates: [ 0.626014985000000, 0.089759600000000, 0.893475580000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 111 coordinates: [ 0.126014985000000, 0.589759600000000, 0.893475580000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 112 coordinates: [ 0.626014985000000, 0.589759600000000, 0.893475580000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 113 coordinates: [ 0.126014985000000, 0.410240400000000, 0.393475580000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 114 coordinates: [ 0.626014985000000, 0.410240400000000, 0.393475580000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 115 coordinates: [ 0.126014985000000, 0.910240400000000, 0.393475580000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 116 coordinates: [ 0.626014985000000, 0.910240400000000, 0.393475580000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 117 coordinates: [ 0.126014985000000, 0.410240400000000, 0.893475580000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 118 coordinates: [ 0.626014985000000, 0.410240400000000, 0.893475580000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 119 coordinates: [ 0.126014985000000, 0.910240400000000, 0.893475580000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 120 coordinates: [ 0.626014985000000, 0.910240400000000, 0.893475580000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 121 coordinates: [ 0.373985015000000, 0.410240400000000, 0.106524420000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 122 coordinates: [ 0.873985015000000, 0.410240400000000, 0.106524420000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 123 coordinates: [ 0.373985015000000, 0.910240400000000, 0.106524420000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 124 coordinates: [ 0.873985015000000, 0.910240400000000, 0.106524420000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 125 coordinates: [ 0.373985015000000, 0.410240400000000, 0.606524420000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 126 coordinates: [ 0.873985015000000, 0.410240400000000, 0.606524420000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 127 coordinates: [ 0.373985015000000, 0.910240400000000, 0.606524420000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 128 coordinates: [ 0.873985015000000, 0.910240400000000, 0.606524420000000 ] mass: 35.453000 reduced_to: 73born_effective_charge:- # 1 (Al) - [ 3.203879280000000, 0.000000000000000, -0.001646670000000 ] - [ 0.000000000000000, 3.208067700000000, 0.000000000000000 ] - [ -0.005205940000000, 0.000000000000000, 1.904601560000000 ]- # 2 (Al) - [ 3.203879280000000, 0.000000000000000, -0.001646670000000 ] - 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