# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ded700a2-52d4-4010-93ea-51cf31e36add/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 LiGaBr4 / P2_1/c (14) / materials id 28326](https://mdr.nims.go.jp/datasets/f362a3be-f6de-49fe-a1c7-e93a08487e81) ## 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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.358035100000000, 0.000000000000000, -0.025862410000000 ] # a - [ 0.000000000000000, 6.932426200000000, 0.000000000000000 ] # b - [ -0.657830400000000, 0.000000000000000, 13.532344320000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.648084220000000, 0.488284780000000, 0.876195980000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.351915780000000, 0.511715220000000, 0.123804020000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.351915780000000, 0.988284780000000, 0.623804020000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.648084220000000, 0.011715220000000, 0.376195980000000 ] mass: 6.941000 - symbol: Ga # 5 coordinates: [ 0.797698320000000, 0.328728890000000, 0.102105140000000 ] mass: 69.723000 - symbol: Ga # 6 coordinates: [ 0.797698320000000, 0.171271110000000, 0.602105140000000 ] mass: 69.723000 - symbol: Ga # 7 coordinates: [ 0.202301680000000, 0.828728890000000, 0.397894860000000 ] mass: 69.723000 - symbol: Ga # 8 coordinates: [ 0.202301680000000, 0.671271110000000, 0.897894860000000 ] mass: 69.723000 - symbol: Br # 9 coordinates: [ 0.189212450000000, 0.678900060000000, 0.551162460000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.687553730000000, 0.856683840000000, 0.566556390000000 ] mass: 79.904000 - symbol: Br # 11 coordinates: [ 0.687553730000000, 0.643316160000000, 0.066556390000000 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.312446270000000, 0.143316160000000, 0.433443610000000 ] mass: 79.904000 - symbol: Br # 13 coordinates: [ 0.312446270000000, 0.356683840000000, 0.933443610000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.562001540000000, 0.310325910000000, 0.690664670000000 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.562001540000000, 0.189674090000000, 0.190664670000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.437998460000000, 0.689674090000000, 0.309335330000000 ] mass: 79.904000 - symbol: Br # 17 coordinates: [ 0.929713490000000, 0.677088810000000, 0.803856930000000 ] mass: 79.904000 - symbol: Br # 18 coordinates: [ 0.070286510000000, 0.177088810000000, 0.696143070000000 ] mass: 79.904000 - symbol: Br # 19 coordinates: [ 0.070286510000000, 0.322911190000000, 0.196143070000000 ] mass: 79.904000 - symbol: Br # 20 coordinates: [ 0.929713490000000, 0.822911190000000, 0.303856930000000 ] mass: 79.904000 - symbol: Br # 21 coordinates: [ 0.810787550000000, 0.178900060000000, 0.948837540000000 ] mass: 79.904000 - symbol: Br # 22 coordinates: [ 0.810787550000000, 0.321099940000000, 0.448837540000000 ] mass: 79.904000 - symbol: Br # 23 coordinates: [ 0.189212450000000, 0.821099940000000, 0.051162460000000 ] mass: 79.904000 - symbol: Br # 24 coordinates: [ 0.437998460000000, 0.810325910000000, 0.809335330000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.135929073266170, 0.000000000000000, 0.006607744713247 ] # a* - [ 0.000000000000000, 0.144249642354649, 0.000000000000000 ] # b* - [ 0.000259781553041, 0.000000000000000, 0.073909654421426 ] # c*unit_cell: lattice: - [ 7.358035100000000, 0.000000000000000, -0.025862410000000 ] # a - [ 0.000000000000000, 6.932426200000000, 0.000000000000000 ] # b - [ -0.657830400000000, 0.000000000000000, 13.532344320000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.648084220000000, 0.488284780000000, 0.876195980000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.351915780000000, 0.511715220000000, 0.123804020000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.351915780000000, 0.988284780000000, 0.623804020000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.648084220000000, 0.011715220000000, 0.376195980000000 ] mass: 6.941000 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.797698320000000, 0.328728890000000, 0.102105140000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.797698320000000, 0.171271110000000, 0.602105140000000 ] mass: 69.723000 reduced_to: 6 - symbol: Ga # 7 coordinates: [ 0.202301680000000, 0.828728890000000, 0.397894860000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 8 coordinates: [ 0.202301680000000, 0.671271110000000, 0.897894860000000 ] mass: 69.723000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.189212450000000, 0.678900060000000, 0.551162460000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.687553730000000, 0.856683840000000, 0.566556390000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.687553730000000, 0.643316160000000, 0.066556390000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.312446270000000, 0.143316160000000, 0.433443610000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.312446270000000, 0.356683840000000, 0.933443610000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.562001540000000, 0.310325910000000, 0.690664670000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.562001540000000, 0.189674090000000, 0.190664670000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.437998460000000, 0.689674090000000, 0.309335330000000 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 17 coordinates: [ 0.929713490000000, 0.677088810000000, 0.803856930000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.070286510000000, 0.177088810000000, 0.696143070000000 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 19 coordinates: [ 0.070286510000000, 0.322911190000000, 0.196143070000000 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 20 coordinates: [ 0.929713490000000, 0.822911190000000, 0.303856930000000 ] mass: 79.904000 reduced_to: 20 - symbol: Br # 21 coordinates: [ 0.810787550000000, 0.178900060000000, 0.948837540000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 22 coordinates: [ 0.810787550000000, 0.321099940000000, 0.448837540000000 ] mass: 79.904000 reduced_to: 22 - symbol: Br # 23 coordinates: [ 0.189212450000000, 0.821099940000000, 0.051162460000000 ] mass: 79.904000 reduced_to: 23 - symbol: Br # 24 coordinates: [ 0.437998460000000, 0.810325910000000, 0.809335330000000 ] mass: 79.904000 reduced_to: 24supercell: lattice: - [ 14.716070200000001, 0.000000000000000, -0.051724820000000 ] # a - [ 0.000000000000000, 13.864852400000000, 0.000000000000000 ] # b - [ -0.657830400000000, 0.000000000000000, 13.532344320000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.324042110000000, 0.244142390000000, 0.876195980000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.824042110000000, 0.244142390000000, 0.876195980000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.324042110000000, 0.744142390000000, 0.876195980000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.824042110000000, 0.744142390000000, 0.876195980000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.175957890000000, 0.255857610000000, 0.123804020000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.675957890000000, 0.255857610000000, 0.123804020000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.175957890000000, 0.755857610000000, 0.123804020000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.675957890000000, 0.755857610000000, 0.123804020000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.175957890000000, 0.494142390000000, 0.623804020000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.675957890000000, 0.494142390000000, 0.623804020000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.175957890000000, 0.994142390000000, 0.623804020000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.675957890000000, 0.994142390000000, 0.623804020000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.324042110000000, 0.005857610000000, 0.376195980000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.824042110000000, 0.005857610000000, 0.376195980000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.324042110000000, 0.505857610000000, 0.376195980000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.824042110000000, 0.505857610000000, 0.376195980000000 ] mass: 6.941000 reduced_to: 13 - symbol: Ga # 17 coordinates: [ 0.398849160000000, 0.164364445000000, 0.102105140000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 18 coordinates: [ 0.898849160000000, 0.164364445000000, 0.102105140000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 19 coordinates: [ 0.398849160000000, 0.664364445000000, 0.102105140000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 20 coordinates: [ 0.898849160000000, 0.664364445000000, 0.102105140000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 21 coordinates: [ 0.398849160000000, 0.085635555000000, 0.602105140000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 22 coordinates: [ 0.898849160000000, 0.085635555000000, 0.602105140000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 23 coordinates: [ 0.398849160000000, 0.585635555000000, 0.602105140000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 24 coordinates: [ 0.898849160000000, 0.585635555000000, 0.602105140000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 25 coordinates: [ 0.101150840000000, 0.414364445000000, 0.397894860000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 26 coordinates: [ 0.601150840000000, 0.414364445000000, 0.397894860000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 27 coordinates: [ 0.101150840000000, 0.914364445000000, 0.397894860000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 28 coordinates: [ 0.601150840000000, 0.914364445000000, 0.397894860000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 29 coordinates: [ 0.101150840000000, 0.335635555000000, 0.897894860000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 30 coordinates: [ 0.601150840000000, 0.335635555000000, 0.897894860000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 31 coordinates: [ 0.101150840000000, 0.835635555000000, 0.897894860000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 32 coordinates: [ 0.601150840000000, 0.835635555000000, 0.897894860000000 ] mass: 69.723000 reduced_to: 29 - symbol: Br # 33 coordinates: [ 0.094606225000000, 0.339450030000000, 0.551162460000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.594606225000000, 0.339450030000000, 0.551162460000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 35 coordinates: [ 0.094606225000000, 0.839450030000000, 0.551162460000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 36 coordinates: [ 0.594606225000000, 0.839450030000000, 0.551162460000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 37 coordinates: [ 0.343776865000000, 0.428341920000000, 0.566556390000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 38 coordinates: [ 0.843776865000000, 0.428341920000000, 0.566556390000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 39 coordinates: [ 0.343776865000000, 0.928341920000000, 0.566556390000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 40 coordinates: [ 0.843776865000000, 0.928341920000000, 0.566556390000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 41 coordinates: [ 0.343776865000000, 0.321658080000000, 0.066556390000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 42 coordinates: [ 0.843776865000000, 0.321658080000000, 0.066556390000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 43 coordinates: [ 0.343776865000000, 0.821658080000000, 0.066556390000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 44 coordinates: [ 0.843776865000000, 0.821658080000000, 0.066556390000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 45 coordinates: [ 0.156223135000000, 0.071658080000000, 0.433443610000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 46 coordinates: [ 0.656223135000000, 0.071658080000000, 0.433443610000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 47 coordinates: [ 0.156223135000000, 0.571658080000000, 0.433443610000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 48 coordinates: [ 0.656223135000000, 0.571658080000000, 0.433443610000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 49 coordinates: [ 0.156223135000000, 0.178341920000000, 0.933443610000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.656223135000000, 0.178341920000000, 0.933443610000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.156223135000000, 0.678341920000000, 0.933443610000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.656223135000000, 0.678341920000000, 0.933443610000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.281000770000000, 0.155162955000000, 0.690664670000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 54 coordinates: [ 0.781000770000000, 0.155162955000000, 0.690664670000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 55 coordinates: [ 0.281000770000000, 0.655162955000000, 0.690664670000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 56 coordinates: [ 0.781000770000000, 0.655162955000000, 0.690664670000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 57 coordinates: [ 0.281000770000000, 0.094837045000000, 0.190664670000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.781000770000000, 0.094837045000000, 0.190664670000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 59 coordinates: [ 0.281000770000000, 0.594837045000000, 0.190664670000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 60 coordinates: [ 0.781000770000000, 0.594837045000000, 0.190664670000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 61 coordinates: [ 0.218999230000000, 0.344837045000000, 0.309335330000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.718999230000000, 0.344837045000000, 0.309335330000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 63 coordinates: [ 0.218999230000000, 0.844837045000000, 0.309335330000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 64 coordinates: [ 0.718999230000000, 0.844837045000000, 0.309335330000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 65 coordinates: [ 0.464856745000000, 0.338544405000000, 0.803856930000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 66 coordinates: [ 0.964856745000000, 0.338544405000000, 0.803856930000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 67 coordinates: [ 0.464856745000000, 0.838544405000000, 0.803856930000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 68 coordinates: [ 0.964856745000000, 0.838544405000000, 0.803856930000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 69 coordinates: [ 0.035143255000000, 0.088544405000000, 0.696143070000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 70 coordinates: [ 0.535143255000000, 0.088544405000000, 0.696143070000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 71 coordinates: [ 0.035143255000000, 0.588544405000000, 0.696143070000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 72 coordinates: [ 0.535143255000000, 0.588544405000000, 0.696143070000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 73 coordinates: [ 0.035143255000000, 0.161455595000000, 0.196143070000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 74 coordinates: [ 0.535143255000000, 0.161455595000000, 0.196143070000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 75 coordinates: [ 0.035143255000000, 0.661455595000000, 0.196143070000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 76 coordinates: [ 0.535143255000000, 0.661455595000000, 0.196143070000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 77 coordinates: [ 0.464856745000000, 0.411455595000000, 0.303856930000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 78 coordinates: [ 0.964856745000000, 0.411455595000000, 0.303856930000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 79 coordinates: [ 0.464856745000000, 0.911455595000000, 0.303856930000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 80 coordinates: [ 0.964856745000000, 0.911455595000000, 0.303856930000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 81 coordinates: [ 0.405393775000000, 0.089450030000000, 0.948837540000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 82 coordinates: [ 0.905393775000000, 0.089450030000000, 0.948837540000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 83 coordinates: [ 0.405393775000000, 0.589450030000000, 0.948837540000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 84 coordinates: [ 0.905393775000000, 0.589450030000000, 0.948837540000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 85 coordinates: [ 0.405393775000000, 0.160549970000000, 0.448837540000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 86 coordinates: [ 0.905393775000000, 0.160549970000000, 0.448837540000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 87 coordinates: [ 0.405393775000000, 0.660549970000000, 0.448837540000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 88 coordinates: [ 0.905393775000000, 0.660549970000000, 0.448837540000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 89 coordinates: [ 0.094606225000000, 0.410549970000000, 0.051162460000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 90 coordinates: [ 0.594606225000000, 0.410549970000000, 0.051162460000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 91 coordinates: [ 0.094606225000000, 0.910549970000000, 0.051162460000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 92 coordinates: [ 0.594606225000000, 0.910549970000000, 0.051162460000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 93 coordinates: [ 0.218999230000000, 0.405162955000000, 0.809335330000000 ] mass: 79.904000 reduced_to: 93 - symbol: Br # 94 coordinates: [ 0.718999230000000, 0.405162955000000, 0.809335330000000 ] mass: 79.904000 reduced_to: 93 - symbol: Br # 95 coordinates: [ 0.218999230000000, 0.905162955000000, 0.809335330000000 ] mass: 79.904000 reduced_to: 93 - symbol: Br # 96 coordinates: [ 0.718999230000000, 0.905162955000000, 0.809335330000000 ] mass: 79.904000 reduced_to: 93born_effective_charge:- # 1 (Li) - [ 1.318843730000000, 0.004714930000000, -0.093767260000000 ] - [ -0.051037030000000, 1.001325500000000, 0.009348690000000 ] - [ 0.138602980000000, -0.013771600000000, 1.302939310000000 ]- # 2 (Li) - [ 1.318843730000000, 0.004714930000000, -0.093767260000000 ] - [ -0.051037030000000, 1.001325500000000, 0.009348690000000 ] - [ 0.138602980000000, -0.013771600000000, 1.302939310000000 ]- # 3 (Li) - [ 1.318843730000000, -0.004714930000000, -0.093767260000000 ] - [ 0.051037030000000, 1.001325500000000, -0.009348690000000 ] - [ 0.138602980000000, 0.013771600000000, 1.302939310000000 ]- # 4 (Li) - [ 1.318843730000000, -0.004714930000000, -0.093767260000000 ] - [ 0.051037030000000, 1.001325500000000, -0.009348690000000 ] - [ 0.138602980000000, 0.013771600000000, 1.302939310000000 ]- # 5 (Ga) - [ 2.567188690000000, -0.051757030000000, 0.127545450000000 ] - [ -0.015729220000000, 2.072121340000000, -0.061363990000000 ] - [ -0.080467640000000, -0.047835640000000, 2.423605180000000 ]- # 6 (Ga) - [ 2.567188690000000, 0.051757030000000, 0.127545450000000 ] - [ 0.015729220000000, 2.072121340000000, 0.061363990000000 ] - [ -0.080467640000000, 0.047835640000000, 2.423605180000000 ]- # 7 (Ga) - [ 2.567188690000000, 0.051757030000000, 0.127545450000000 ] - [ 0.015729220000000, 2.072121340000000, 0.061363990000000 ] - [ -0.080467640000000, 0.047835640000000, 2.423605180000000 ]- # 8 (Ga) - [ 2.567188690000000, -0.051757030000000, 0.127545450000000 ] - [ -0.015729220000000, 2.072121340000000, -0.061363990000000 ] - [ -0.080467640000000, -0.047835640000000, 2.423605180000000 ]- # 9 (Br) - [ -0.511876620000000, -0.121199670000000, 0.051249050000000 ] - [ -0.120832820000000, -0.701590460000000, 0.248450220000000 ] - [ -0.027195690000000, 0.238043910000000, -1.220571260000000 ]- # 10 (Br) - [ -0.780726430000000, -0.202878360000000, -0.036153400000000 ] - [ -0.311331090000000, -1.107585250000000, -0.127672750000000 ] - [ -0.036146280000000, -0.085178270000000, -0.800895480000000 ]- # 11 (Br) - [ -0.780726430000000, 0.202878360000000, -0.036153400000000 ] - [ 0.311331090000000, -1.107585250000000, 0.127672750000000 ] - [ -0.036146280000000, 0.085178270000000, -0.800895480000000 ]- # 12 (Br) - [ -0.780726430000000, -0.202878360000000, -0.036153400000000 ] - [ -0.311331090000000, -1.107585250000000, -0.127672750000000 ] - [ -0.036146280000000, -0.085178270000000, -0.800895480000000 ]- # 13 (Br) - [ -0.780726430000000, 0.202878360000000, -0.036153400000000 ] - [ 0.311331090000000, -1.107585250000000, 0.127672750000000 ] - [ -0.036146280000000, 0.085178270000000, -0.800895480000000 ]- # 14 (Br) - [ -1.156640110000000, 0.109072150000000, 0.309773510000000 ] - [ 0.147241460000000, -0.812093860000000, -0.433598520000000 ] - [ 0.313667980000000, -0.416270130000000, -0.999842950000000 ]- # 15 (Br) - [ -1.156640110000000, -0.109072150000000, 0.309773510000000 ] - [ -0.147241460000000, -0.812093860000000, 0.433598520000000 ] - [ 0.313667980000000, 0.416270130000000, -0.999842950000000 ]- # 16 (Br) - [ -1.156640110000000, 0.109072150000000, 0.309773510000000 ] - [ 0.147241460000000, -0.812093860000000, -0.433598520000000 ] - [ 0.313667980000000, -0.416270130000000, -0.999842950000000 ]- # 17 (Br) - [ -1.436789260000000, -0.162119810000000, -0.358647350000000 ] - [ -0.133981570000000, -0.452177280000000, 0.030179260000000 ] - [ -0.308461360000000, 0.027604470000000, -0.705234810000000 ]- # 18 (Br) - [ -1.436789260000000, 0.162119810000000, -0.358647350000000 ] - [ 0.133981570000000, -0.452177280000000, -0.030179260000000 ] - [ -0.308461360000000, -0.027604470000000, -0.705234810000000 ]- # 19 (Br) - [ -1.436789260000000, -0.162119810000000, -0.358647350000000 ] - [ -0.133981570000000, -0.452177280000000, 0.030179260000000 ] - [ -0.308461360000000, 0.027604470000000, -0.705234810000000 ]- # 20 (Br) - [ -1.436789260000000, 0.162119810000000, -0.358647350000000 ] - [ 0.133981570000000, -0.452177280000000, -0.030179260000000 ] - [ -0.308461360000000, -0.027604470000000, -0.705234810000000 ]- # 21 (Br) - [ -0.511876620000000, 0.121199670000000, 0.051249050000000 ] - [ 0.120832820000000, -0.701590460000000, -0.248450220000000 ] - [ -0.027195690000000, -0.238043910000000, -1.220571260000000 ]- # 22 (Br) - [ -0.511876620000000, -0.121199670000000, 0.051249050000000 ] - [ -0.120832820000000, -0.701590460000000, 0.248450220000000 ] - [ -0.027195690000000, 0.238043910000000, -1.220571260000000 ]- # 23 (Br) - [ -0.511876620000000, 0.121199670000000, 0.051249050000000 ] - [ 0.120832820000000, -0.701590460000000, -0.248450220000000 ] - [ -0.027195690000000, -0.238043910000000, -1.220571260000000 ]- # 24 (Br) - [ -1.156640110000000, -0.109072150000000, 0.309773510000000 ] - [ -0.147241460000000, -0.812093860000000, 0.433598520000000 ] - [ 0.313667980000000, 0.416270130000000, -0.999842950000000 ]dielectric_constant: - [ 3.520021740000000, 0.000000000000000, 0.030034050000000 ] - [ 0.000000000000000, 3.200577570000000, 0.000000000000000 ] - [ 0.030035830000000, 0.000000000000000, 3.473212440000000 ]displacements:- atom: 1 displacement: [ 0.0099999382296226, 0.0000000000000000, -0.0000351483105142 ] forces: - [ -0.0122475800000000, 0.0003172000000000, -0.0000629300000000 ] - [ 0.0011768600000000, -0.0008376300000000, -0.0000849200000000 ] - [ 0.0000286100000000, -0.0008118900000000, -0.0001270500000000 ] - [ 0.0005015500000000, -0.0008220700000000, 0.0000000400000000 ] - [ -0.0009978600000000, 0.0004852200000000, -0.0014442000000000 ] - [ 0.0000861800000000, 0.0006971600000000, 0.0002863000000000 ] - [ -0.0005047800000000, 0.0008422900000000, -0.0000890000000000 ] - [ -0.0001820000000000, 0.0007593700000000, 0.0000776200000000 ] - 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[ -0.0006565700000000, 0.0001528100000000, 0.0020259800000000 ] - [ 0.0003108800000000, 0.0008965000000000, -0.0012293900000000 ] - [ 0.0001113100000000, -0.0000071400000000, -0.0029060900000000 ] - [ 0.0006092400000000, 0.0000558100000000, -0.0020974300000000 ] - [ 0.0005149300000000, 0.0002539400000000, -0.0020447100000000 ] - [ -0.0066108500000000, 0.0086533800000000, 0.0003995200000000 ] - [ -0.0080282900000000, 0.0080760900000000, 0.0011711800000000 ] - [ -0.0065944000000000, 0.0082827000000000, 0.0008846200000000 ] - [ -0.0068164900000000, 0.0083489800000000, 0.0009899800000000 ]- atom: 1 displacement: [ -0.0099999382296226, 0.0000000000000000, 0.0000351483105142 ] forces: - [ 0.0129392300000000, -0.0019619700000000, 0.0000789100000000 ] - [ -0.0005549900000000, -0.0007717700000000, 0.0000695500000000 ] - [ 0.0005938000000000, -0.0007983900000000, 0.0001130000000000 ] - [ 0.0001199700000000, -0.0007877400000000, -0.0000154900000000 ] - [ 0.0003820800000000, 0.0011274300000000, 0.0014662100000000 ] - 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