# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d2e3428f-1023-47f0-befd-5dede95b092d/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 AlTlBr4 / P2/c (13) / materials id 567878](https://mdr.nims.go.jp/datasets/d09b27b3-50f2-4fd3-8c9a-ff53273be43c) ## 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/c" number: 13 Hall_symbol: "-P 2yc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.541044050000000, 0.000000000000000, -0.108608890000000 ] # a - [ 0.000000000000000, 7.435383330000000, 0.000000000000000 ] # b - [ -3.334295460000000, 0.000000000000000, 12.679777959999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.288647730000000, 0.215542980000000, 0.049323730000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.711352270000000, 0.784457020000000, 0.950676270000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.711352270000000, 0.215542980000000, 0.450676270000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.288647730000000, 0.784457020000000, 0.549323730000000 ] mass: 26.981539 - symbol: Tl # 5 coordinates: [ 0.000000000000000, 0.903951660000000, 0.750000000000000 ] mass: 204.383300 - symbol: Tl # 6 coordinates: [ 0.500000000000000, 0.622431930000000, 0.250000000000000 ] mass: 204.383300 - symbol: Tl # 7 coordinates: [ 0.500000000000000, 0.377568070000000, 0.750000000000000 ] mass: 204.383300 - symbol: Tl # 8 coordinates: [ 0.000000000000000, 0.096048340000000, 0.250000000000000 ] mass: 204.383300 - symbol: Br # 9 coordinates: [ 0.848861600000000, 0.423389020000000, 0.374440470000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.436482210000000, 0.727899650000000, 0.892490150000000 ] mass: 79.904000 - symbol: Br # 11 coordinates: [ 0.220910200000000, 0.070274790000000, 0.593304290000000 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.220910200000000, 0.929725210000000, 0.093304290000000 ] mass: 79.904000 - symbol: Br # 13 coordinates: [ 0.563517790000000, 0.727899650000000, 0.607509850000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.151138400000000, 0.576610980000000, 0.625559530000000 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.151138400000000, 0.423389020000000, 0.125559530000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.794666740000000, 0.749355070000000, 0.133485870000000 ] mass: 79.904000 - symbol: Br # 17 coordinates: [ 0.779089800000000, 0.929725210000000, 0.406695710000000 ] mass: 79.904000 - symbol: Br # 18 coordinates: [ 0.794666740000000, 0.250644930000000, 0.633485870000000 ] mass: 79.904000 - symbol: Br # 19 coordinates: [ 0.848861600000000, 0.576610980000000, 0.874440470000000 ] mass: 79.904000 - symbol: Br # 20 coordinates: [ 0.205333260000000, 0.250644930000000, 0.866514130000000 ] mass: 79.904000 - symbol: Br # 21 coordinates: [ 0.436482210000000, 0.272100350000000, 0.392490150000000 ] mass: 79.904000 - symbol: Br # 22 coordinates: [ 0.205333260000000, 0.749355070000000, 0.366514130000000 ] mass: 79.904000 - symbol: Br # 23 coordinates: [ 0.779089800000000, 0.070274790000000, 0.906695710000000 ] mass: 79.904000 - symbol: Br # 24 coordinates: [ 0.563517790000000, 0.272100350000000, 0.107509850000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.117474522251289, 0.000000000000000, 0.030891295371559 ] # a* - [ 0.000000000000000, 0.134492057183553, 0.000000000000000 ] # b* - [ 0.001006230353973, 0.000000000000000, 0.079130334337571 ] # c*unit_cell: lattice: - [ 8.541044050000000, 0.000000000000000, -0.108608890000000 ] # a - [ 0.000000000000000, 7.435383330000000, 0.000000000000000 ] # b - [ -3.334295460000000, 0.000000000000000, 12.679777959999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.288647730000000, 0.215542980000000, 0.049323730000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.711352270000000, 0.784457020000000, 0.950676270000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.711352270000000, 0.215542980000000, 0.450676270000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.288647730000000, 0.784457020000000, 0.549323730000000 ] mass: 26.981539 reduced_to: 4 - symbol: Tl # 5 coordinates: [ 0.000000000000000, 0.903951660000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 5 - symbol: Tl # 6 coordinates: [ 0.500000000000000, 0.622431930000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 6 - symbol: Tl # 7 coordinates: [ 0.500000000000000, 0.377568070000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 7 - symbol: Tl # 8 coordinates: [ 0.000000000000000, 0.096048340000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.848861600000000, 0.423389020000000, 0.374440470000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.436482210000000, 0.727899650000000, 0.892490150000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.220910200000000, 0.070274790000000, 0.593304290000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.220910200000000, 0.929725210000000, 0.093304290000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.563517790000000, 0.727899650000000, 0.607509850000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.151138400000000, 0.576610980000000, 0.625559530000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.151138400000000, 0.423389020000000, 0.125559530000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.794666740000000, 0.749355070000000, 0.133485870000000 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 17 coordinates: [ 0.779089800000000, 0.929725210000000, 0.406695710000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.794666740000000, 0.250644930000000, 0.633485870000000 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 19 coordinates: [ 0.848861600000000, 0.576610980000000, 0.874440470000000 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 20 coordinates: [ 0.205333260000000, 0.250644930000000, 0.866514130000000 ] mass: 79.904000 reduced_to: 20 - symbol: Br # 21 coordinates: [ 0.436482210000000, 0.272100350000000, 0.392490150000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 22 coordinates: [ 0.205333260000000, 0.749355070000000, 0.366514130000000 ] mass: 79.904000 reduced_to: 22 - symbol: Br # 23 coordinates: [ 0.779089800000000, 0.070274790000000, 0.906695710000000 ] mass: 79.904000 reduced_to: 23 - symbol: Br # 24 coordinates: [ 0.563517790000000, 0.272100350000000, 0.107509850000000 ] mass: 79.904000 reduced_to: 24supercell: lattice: - [ 17.082088100000000, 0.000000000000000, -0.217217780000000 ] # a - [ 0.000000000000000, 14.870766659999999, 0.000000000000000 ] # b - [ -3.334295460000000, 0.000000000000000, 12.679777959999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.144323865000000, 0.107771490000000, 0.049323730000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.644323865000000, 0.107771490000000, 0.049323730000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.144323865000000, 0.607771490000000, 0.049323730000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.644323865000000, 0.607771490000000, 0.049323730000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.355676135000000, 0.392228510000000, 0.950676270000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.855676135000000, 0.392228510000000, 0.950676270000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 7 coordinates: [ 0.355676135000000, 0.892228510000000, 0.950676270000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 8 coordinates: [ 0.855676135000000, 0.892228510000000, 0.950676270000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 9 coordinates: [ 0.355676135000000, 0.107771490000000, 0.450676270000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.855676135000000, 0.107771490000000, 0.450676270000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 11 coordinates: [ 0.355676135000000, 0.607771490000000, 0.450676270000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 12 coordinates: [ 0.855676135000000, 0.607771490000000, 0.450676270000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 13 coordinates: [ 0.144323865000000, 0.392228510000000, 0.549323730000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.644323865000000, 0.392228510000000, 0.549323730000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 15 coordinates: [ 0.144323865000000, 0.892228510000000, 0.549323730000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 16 coordinates: [ 0.644323865000000, 0.892228510000000, 0.549323730000000 ] mass: 26.981539 reduced_to: 13 - symbol: Tl # 17 coordinates: [ 0.000000000000000, 0.451975830000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 17 - symbol: Tl # 18 coordinates: [ 0.500000000000000, 0.451975830000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 17 - symbol: Tl # 19 coordinates: [ 0.000000000000000, 0.951975830000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 17 - symbol: Tl # 20 coordinates: [ 0.500000000000000, 0.951975830000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 17 - symbol: Tl # 21 coordinates: [ 0.250000000000000, 0.311215965000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 21 - symbol: Tl # 22 coordinates: [ 0.750000000000000, 0.311215965000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 21 - symbol: Tl # 23 coordinates: [ 0.250000000000000, 0.811215965000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 21 - symbol: Tl # 24 coordinates: [ 0.750000000000000, 0.811215965000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 21 - symbol: Tl # 25 coordinates: [ 0.250000000000000, 0.188784035000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 25 - symbol: Tl # 26 coordinates: [ 0.750000000000000, 0.188784035000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 25 - symbol: Tl # 27 coordinates: [ 0.250000000000000, 0.688784035000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 25 - symbol: Tl # 28 coordinates: [ 0.750000000000000, 0.688784035000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 25 - symbol: Tl # 29 coordinates: [ 0.000000000000000, 0.048024170000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 29 - symbol: Tl # 30 coordinates: [ 0.500000000000000, 0.048024170000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 29 - symbol: Tl # 31 coordinates: [ 0.000000000000000, 0.548024170000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 29 - symbol: Tl # 32 coordinates: [ 0.500000000000000, 0.548024170000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 29 - symbol: Br # 33 coordinates: [ 0.424430800000000, 0.211694510000000, 0.374440470000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.924430800000000, 0.211694510000000, 0.374440470000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 35 coordinates: [ 0.424430800000000, 0.711694510000000, 0.374440470000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 36 coordinates: [ 0.924430800000000, 0.711694510000000, 0.374440470000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 37 coordinates: [ 0.218241105000000, 0.363949825000000, 0.892490150000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 38 coordinates: [ 0.718241105000000, 0.363949825000000, 0.892490150000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 39 coordinates: [ 0.218241105000000, 0.863949825000000, 0.892490150000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 40 coordinates: [ 0.718241105000000, 0.863949825000000, 0.892490150000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 41 coordinates: [ 0.110455100000000, 0.035137395000000, 0.593304290000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 42 coordinates: [ 0.610455100000000, 0.035137395000000, 0.593304290000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 43 coordinates: [ 0.110455100000000, 0.535137395000000, 0.593304290000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 44 coordinates: [ 0.610455100000000, 0.535137395000000, 0.593304290000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 45 coordinates: [ 0.110455100000000, 0.464862605000000, 0.093304290000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 46 coordinates: [ 0.610455100000000, 0.464862605000000, 0.093304290000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 47 coordinates: [ 0.110455100000000, 0.964862605000000, 0.093304290000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 48 coordinates: [ 0.610455100000000, 0.964862605000000, 0.093304290000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 49 coordinates: [ 0.281758895000000, 0.363949825000000, 0.607509850000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.781758895000000, 0.363949825000000, 0.607509850000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.281758895000000, 0.863949825000000, 0.607509850000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.781758895000000, 0.863949825000000, 0.607509850000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.075569200000000, 0.288305490000000, 0.625559530000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 54 coordinates: [ 0.575569200000000, 0.288305490000000, 0.625559530000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 55 coordinates: [ 0.075569200000000, 0.788305490000000, 0.625559530000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 56 coordinates: [ 0.575569200000000, 0.788305490000000, 0.625559530000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 57 coordinates: [ 0.075569200000000, 0.211694510000000, 0.125559530000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.575569200000000, 0.211694510000000, 0.125559530000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 59 coordinates: [ 0.075569200000000, 0.711694510000000, 0.125559530000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 60 coordinates: [ 0.575569200000000, 0.711694510000000, 0.125559530000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 61 coordinates: [ 0.397333370000000, 0.374677535000000, 0.133485870000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.897333370000000, 0.374677535000000, 0.133485870000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 63 coordinates: [ 0.397333370000000, 0.874677535000000, 0.133485870000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 64 coordinates: [ 0.897333370000000, 0.874677535000000, 0.133485870000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 65 coordinates: [ 0.389544900000000, 0.464862605000000, 0.406695710000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 66 coordinates: [ 0.889544900000000, 0.464862605000000, 0.406695710000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 67 coordinates: [ 0.389544900000000, 0.964862605000000, 0.406695710000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 68 coordinates: [ 0.889544900000000, 0.964862605000000, 0.406695710000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 69 coordinates: [ 0.397333370000000, 0.125322465000000, 0.633485870000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 70 coordinates: [ 0.897333370000000, 0.125322465000000, 0.633485870000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 71 coordinates: [ 0.397333370000000, 0.625322465000000, 0.633485870000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 72 coordinates: [ 0.897333370000000, 0.625322465000000, 0.633485870000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 73 coordinates: [ 0.424430800000000, 0.288305490000000, 0.874440470000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 74 coordinates: [ 0.924430800000000, 0.288305490000000, 0.874440470000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 75 coordinates: [ 0.424430800000000, 0.788305490000000, 0.874440470000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 76 coordinates: [ 0.924430800000000, 0.788305490000000, 0.874440470000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 77 coordinates: [ 0.102666630000000, 0.125322465000000, 0.866514130000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 78 coordinates: [ 0.602666630000000, 0.125322465000000, 0.866514130000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 79 coordinates: [ 0.102666630000000, 0.625322465000000, 0.866514130000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 80 coordinates: [ 0.602666630000000, 0.625322465000000, 0.866514130000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 81 coordinates: [ 0.218241105000000, 0.136050175000000, 0.392490150000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 82 coordinates: [ 0.718241105000000, 0.136050175000000, 0.392490150000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 83 coordinates: [ 0.218241105000000, 0.636050175000000, 0.392490150000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 84 coordinates: [ 0.718241105000000, 0.636050175000000, 0.392490150000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 85 coordinates: [ 0.102666630000000, 0.374677535000000, 0.366514130000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 86 coordinates: [ 0.602666630000000, 0.374677535000000, 0.366514130000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 87 coordinates: [ 0.102666630000000, 0.874677535000000, 0.366514130000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 88 coordinates: [ 0.602666630000000, 0.874677535000000, 0.366514130000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 89 coordinates: [ 0.389544900000000, 0.035137395000000, 0.906695710000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 90 coordinates: [ 0.889544900000000, 0.035137395000000, 0.906695710000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 91 coordinates: [ 0.389544900000000, 0.535137395000000, 0.906695710000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 92 coordinates: [ 0.889544900000000, 0.535137395000000, 0.906695710000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 93 coordinates: [ 0.281758895000000, 0.136050175000000, 0.107509850000000 ] mass: 79.904000 reduced_to: 93 - symbol: Br # 94 coordinates: [ 0.781758895000000, 0.136050175000000, 0.107509850000000 ] mass: 79.904000 reduced_to: 93 - symbol: Br # 95 coordinates: [ 0.281758895000000, 0.636050175000000, 0.107509850000000 ] mass: 79.904000 reduced_to: 93 - symbol: Br # 96 coordinates: [ 0.781758895000000, 0.636050175000000, 0.107509850000000 ] mass: 79.904000 reduced_to: 93born_effective_charge:- # 1 (Al) - [ 2.166598680000000, 0.222534970000000, -0.050185750000000 ] - [ 0.252330120000000, 2.221303350000000, 0.128788010000000 ] - [ -0.051398820000000, -0.047968250000000, 2.748077900000000 ]- # 2 (Al) - [ 2.166598680000000, 0.222534970000000, -0.050185750000000 ] - [ 0.252330120000000, 2.221303350000000, 0.128788010000000 ] - [ -0.051398820000000, -0.047968250000000, 2.748077900000000 ]- # 3 (Al) - [ 2.166598680000000, -0.222534970000000, -0.050185750000000 ] - [ -0.252330120000000, 2.221303350000000, -0.128788010000000 ] - [ -0.051398820000000, 0.047968250000000, 2.748077900000000 ]- # 4 (Al) - [ 2.166598680000000, -0.222534970000000, -0.050185750000000 ] - [ -0.252330120000000, 2.221303350000000, -0.128788010000000 ] - [ -0.051398820000000, 0.047968250000000, 2.748077900000000 ]- # 5 (Tl) - [ 2.027001410000000, 0.000000000000000, -0.436060440000000 ] - [ 0.000000000000000, 1.841275370000000, 0.000000000000000 ] - [ -0.286872520000000, 0.000000000000000, 1.619944270000000 ]- # 6 (Tl) - [ 1.948127670000000, 0.000000000000000, 0.039144160000000 ] - [ 0.000000000000000, 2.039805430000000, 0.000000000000000 ] - [ -0.109271650000000, 0.000000000000000, 1.574242500000000 ]- # 7 (Tl) - [ 1.948127670000000, 0.000000000000000, 0.039144160000000 ] - [ 0.000000000000000, 2.039805430000000, 0.000000000000000 ] - [ -0.109271650000000, 0.000000000000000, 1.574242500000000 ]- # 8 (Tl) - [ 2.027001410000000, 0.000000000000000, -0.436060440000000 ] - [ 0.000000000000000, 1.841275370000000, 0.000000000000000 ] - [ -0.286872520000000, 0.000000000000000, 1.619944270000000 ]- # 9 (Br) - [ -1.121269540000000, 0.100683800000000, 0.206813840000000 ] - [ 0.065455570000000, -1.173473080000000, 0.225631760000000 ] - [ 0.272507250000000, 0.277397460000000, -0.859695320000000 ]- # 10 (Br) - [ -1.353598790000000, -0.067611660000000, -0.250241590000000 ] - [ -0.116346120000000, -0.793908540000000, -0.292845810000000 ] - [ -0.273132760000000, -0.291452460000000, -0.796606120000000 ]- # 11 (Br) - [ -0.891603130000000, 0.110879030000000, 0.263081620000000 ] - [ 0.084829100000000, -1.435163070000000, -0.294459970000000 ] - [ 0.239746400000000, -0.326576930000000, -0.869775330000000 ]- # 12 (Br) - [ -0.891603130000000, -0.110879030000000, 0.263081620000000 ] - [ -0.084829100000000, -1.435163070000000, 0.294459970000000 ] - [ 0.239746400000000, 0.326576930000000, -0.869775330000000 ]- # 13 (Br) - [ -1.353598790000000, 0.067611660000000, -0.250241590000000 ] - [ 0.116346120000000, -0.793908540000000, 0.292845810000000 ] - [ -0.273132760000000, 0.291452460000000, -0.796606120000000 ]- # 14 (Br) - [ -1.121269540000000, 0.100683800000000, 0.206813840000000 ] - [ 0.065455570000000, -1.173473080000000, 0.225631760000000 ] - [ 0.272507250000000, 0.277397460000000, -0.859695320000000 ]- # 15 (Br) - [ -1.121269540000000, -0.100683800000000, 0.206813840000000 ] - [ -0.065455570000000, -1.173473080000000, -0.225631760000000 ] - [ 0.272507250000000, -0.277397460000000, -0.859695320000000 ]- # 16 (Br) - [ -0.787691770000000, -0.296567700000000, 0.028990010000000 ] - [ -0.319110380000000, -0.759299050000000, -0.049232380000000 ] - [ 0.010350010000000, -0.031720290000000, -1.819094510000000 ]- # 17 (Br) - [ -0.891603130000000, 0.110879030000000, 0.263081620000000 ] - [ 0.084829100000000, -1.435163070000000, -0.294459970000000 ] - [ 0.239746400000000, -0.326576930000000, -0.869775330000000 ]- # 18 (Br) - [ -0.787691770000000, 0.296567700000000, 0.028990010000000 ] - [ 0.319110380000000, -0.759299050000000, 0.049232380000000 ] - [ 0.010350010000000, 0.031720290000000, -1.819094510000000 ]- # 19 (Br) - [ -1.121269540000000, -0.100683800000000, 0.206813840000000 ] - [ -0.065455570000000, -1.173473080000000, -0.225631760000000 ] - [ 0.272507250000000, -0.277397460000000, -0.859695320000000 ]- # 20 (Br) - [ -0.787691770000000, -0.296567700000000, 0.028990010000000 ] - [ -0.319110380000000, -0.759299050000000, -0.049232380000000 ] - [ 0.010350010000000, -0.031720290000000, -1.819094510000000 ]- # 21 (Br) - [ -1.353598790000000, 0.067611660000000, -0.250241590000000 ] - [ 0.116346120000000, -0.793908540000000, 0.292845810000000 ] - [ -0.273132760000000, 0.291452460000000, -0.796606120000000 ]- # 22 (Br) - [ -0.787691770000000, 0.296567700000000, 0.028990010000000 ] - [ 0.319110380000000, -0.759299050000000, 0.049232380000000 ] - [ 0.010350010000000, 0.031720290000000, -1.819094510000000 ]- # 23 (Br) - [ -0.891603130000000, -0.110879030000000, 0.263081620000000 ] - [ -0.084829100000000, -1.435163070000000, 0.294459970000000 ] - [ 0.239746400000000, 0.326576930000000, -0.869775330000000 ]- # 24 (Br) - [ -1.353598790000000, -0.067611660000000, -0.250241590000000 ] - [ -0.116346120000000, -0.793908540000000, -0.292845810000000 ] - [ -0.273132760000000, -0.291452460000000, -0.796606120000000 ]dielectric_constant: - [ 3.613155470000000, 0.000000000000000, -0.077651190000000 ] - [ 0.000000000000000, 3.619801600000000, 0.000000000000000 ] - [ -0.077649650000000, 0.000000000000000, 3.572219600000000 ]displacements:- atom: 1 displacement: [ 0.0099991916002581, 0.0000000000000000, -0.0001271508605088 ] forces: - [ -0.1313644600000000, -0.0089059800000000, 0.0003291700000000 ] - [ 0.0014304400000000, -0.0019250200000000, 0.0008152600000000 ] - [ -0.0007576000000000, -0.0020917300000000, 0.0013032100000000 ] - [ 0.0006722800000000, -0.0019377000000000, 0.0008176600000000 ] - [ 0.0003949700000000, 0.0030172100000000, -0.0017867800000000 ] - [ 0.0007115700000000, 0.0013273000000000, -0.0005124100000000 ] - [ -0.0001321600000000, -0.0000844700000000, -0.0016738300000000 ] - [ 0.0006658800000000, 0.0033021900000000, -0.0006998400000000 ] - 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[ 0.0005272400000000, -0.0013603300000000, 0.0009157100000000 ] - [ 0.0066701000000000, 0.0038558700000000, -0.0039885200000000 ] - [ 0.0063981600000000, 0.0042711600000000, -0.0044774300000000 ] - [ 0.0067564500000000, 0.0044130300000000, -0.0040921900000000 ] - [ 0.0067681500000000, 0.0036584400000000, -0.0046528100000000 ] - [ 0.0054942300000000, -0.0009221200000000, 0.0018261900000000 ] - [ -0.0009128000000000, -0.0014598400000000, -0.0009447800000000 ] - [ -0.0003884900000000, -0.0013170800000000, -0.0011633000000000 ] - [ -0.0007553000000000, -0.0014416800000000, -0.0009701900000000 ] - [ 0.0009931800000000, 0.0002367000000000, -0.0008697200000000 ] - [ -0.0010181000000000, 0.0002525600000000, -0.0004564700000000 ] - [ -0.0002002400000000, -0.0000136500000000, -0.0001832000000000 ] - [ -0.0007464100000000, 0.0002317100000000, -0.0004441700000000 ] - [ 0.0001089800000000, 0.0011199600000000, -0.0007207300000000 ] - [ -0.0007682900000000, 0.0013912900000000, -0.0010866400000000 ] - [ -0.0001655300000000, 0.0010773000000000, -0.0001299000000000 ] - [ -0.0009469400000000, 0.0017949500000000, -0.0014220300000000 ] - [ -0.0078612900000000, -0.0049382900000000, 0.0050075800000000 ] - [ -0.0078670300000000, -0.0065291000000000, 0.0042647500000000 ] - [ -0.0075822900000000, -0.0061109900000000, 0.0046960600000000 ] - [ -0.0074529100000000, -0.0054624900000000, 0.0043560500000000 ] - [ 0.0784524000000000, 0.0114975600000000, 0.0219040000000000 ] - [ -0.0002549200000000, 0.0002003300000000, 0.0002199900000000 ] - [ 0.0010327900000000, 0.0001867200000000, 0.0003749100000000 ] - [ 0.0001704300000000, 0.0002075100000000, 0.0003283000000000 ]- atom: 1 displacement: [ -0.0099991916002581, 0.0000000000000000, 0.0001271508605088 ] forces: - [ 0.1287340600000000, 0.0033122000000000, -0.0010654900000000 ] - [ -0.0011310000000000, -0.0020310300000000, 0.0008098200000000 ] - [ 0.0010553100000000, -0.0018621000000000, 0.0003222500000000 ] - [ -0.0003707100000000, -0.0020193700000000, 0.0008066900000000 ] - 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