# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ffb97e83-c558-44b6-8846-1f73205240f3/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 ZnTe / P6_3mc (186) / materials id 8884](https://mdr.nims.go.jp/datasets/22a49583-1f48-4de6-85ec-038ab46b0542) ## 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: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.281478400000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.140739200000000, 3.707869060000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.035007950000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000644890000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500644890000000 ] mass: 65.380000 - symbol: Te # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.374355110000000 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.874355110000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.233564181942387, 0.134848343323105, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.269696686646211, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.142146250168772 ] # c*unit_cell: lattice: - [ 4.281478400000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.140739200000000, 3.707869060000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.035007950000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000644890000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500644890000000 ] mass: 65.380000 reduced_to: 2 - symbol: Te # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.374355110000000 ] mass: 127.600000 reduced_to: 3 - symbol: Te # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.874355110000000 ] mass: 127.600000 reduced_to: 4supercell: lattice: - [ 17.125913600000001, 0.000000000000000, 0.000000000000000 ] # a - [ -8.562956800000000, 14.831476240000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.070015900000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.083333332500000, 0.166666667500000, 0.000322445000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.333333332500000, 0.166666667500000, 0.000322445000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.583333332500000, 0.166666667500000, 0.000322445000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.833333332500000, 0.166666667500000, 0.000322445000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.083333332500000, 0.416666667500000, 0.000322445000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 6 coordinates: [ 0.333333332500000, 0.416666667500000, 0.000322445000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 7 coordinates: [ 0.583333332500000, 0.416666667500000, 0.000322445000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 8 coordinates: [ 0.833333332500000, 0.416666667500000, 0.000322445000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 9 coordinates: [ 0.083333332500000, 0.666666667500000, 0.000322445000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 10 coordinates: [ 0.333333332500000, 0.666666667500000, 0.000322445000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 11 coordinates: [ 0.583333332500000, 0.666666667500000, 0.000322445000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 12 coordinates: [ 0.833333332500000, 0.666666667500000, 0.000322445000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 13 coordinates: [ 0.083333332500000, 0.916666667500000, 0.000322445000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 14 coordinates: [ 0.333333332500000, 0.916666667500000, 0.000322445000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 15 coordinates: [ 0.583333332500000, 0.916666667500000, 0.000322445000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 16 coordinates: [ 0.833333332500000, 0.916666667500000, 0.000322445000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 17 coordinates: [ 0.083333332500000, 0.166666667500000, 0.500322445000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 18 coordinates: [ 0.333333332500000, 0.166666667500000, 0.500322445000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 19 coordinates: [ 0.583333332500000, 0.166666667500000, 0.500322445000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 20 coordinates: [ 0.833333332500000, 0.166666667500000, 0.500322445000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 21 coordinates: [ 0.083333332500000, 0.416666667500000, 0.500322445000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 22 coordinates: [ 0.333333332500000, 0.416666667500000, 0.500322445000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 23 coordinates: [ 0.583333332500000, 0.416666667500000, 0.500322445000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 24 coordinates: [ 0.833333332500000, 0.416666667500000, 0.500322445000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 25 coordinates: [ 0.083333332500000, 0.666666667500000, 0.500322445000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 26 coordinates: [ 0.333333332500000, 0.666666667500000, 0.500322445000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 27 coordinates: [ 0.583333332500000, 0.666666667500000, 0.500322445000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 28 coordinates: [ 0.833333332500000, 0.666666667500000, 0.500322445000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 29 coordinates: [ 0.083333332500000, 0.916666667500000, 0.500322445000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 30 coordinates: [ 0.333333332500000, 0.916666667500000, 0.500322445000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 31 coordinates: [ 0.583333332500000, 0.916666667500000, 0.500322445000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 32 coordinates: [ 0.833333332500000, 0.916666667500000, 0.500322445000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 33 coordinates: [ 0.166666667500000, 0.083333332500000, 0.250322445000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 34 coordinates: [ 0.416666667500000, 0.083333332500000, 0.250322445000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 35 coordinates: [ 0.666666667500000, 0.083333332500000, 0.250322445000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 36 coordinates: [ 0.916666667500000, 0.083333332500000, 0.250322445000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 37 coordinates: [ 0.166666667500000, 0.333333332500000, 0.250322445000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 38 coordinates: [ 0.416666667500000, 0.333333332500000, 0.250322445000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 39 coordinates: [ 0.666666667500000, 0.333333332500000, 0.250322445000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 40 coordinates: [ 0.916666667500000, 0.333333332500000, 0.250322445000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 41 coordinates: [ 0.166666667500000, 0.583333332500000, 0.250322445000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 42 coordinates: [ 0.416666667500000, 0.583333332500000, 0.250322445000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 43 coordinates: [ 0.666666667500000, 0.583333332500000, 0.250322445000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 44 coordinates: [ 0.916666667500000, 0.583333332500000, 0.250322445000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 45 coordinates: [ 0.166666667500000, 0.833333332500000, 0.250322445000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 46 coordinates: [ 0.416666667500000, 0.833333332500000, 0.250322445000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 47 coordinates: [ 0.666666667500000, 0.833333332500000, 0.250322445000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 48 coordinates: [ 0.916666667500000, 0.833333332500000, 0.250322445000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 49 coordinates: [ 0.166666667500000, 0.083333332500000, 0.750322445000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 50 coordinates: [ 0.416666667500000, 0.083333332500000, 0.750322445000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 51 coordinates: [ 0.666666667500000, 0.083333332500000, 0.750322445000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 52 coordinates: [ 0.916666667500000, 0.083333332500000, 0.750322445000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 53 coordinates: [ 0.166666667500000, 0.333333332500000, 0.750322445000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 54 coordinates: [ 0.416666667500000, 0.333333332500000, 0.750322445000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 55 coordinates: [ 0.666666667500000, 0.333333332500000, 0.750322445000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 56 coordinates: [ 0.916666667500000, 0.333333332500000, 0.750322445000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 57 coordinates: [ 0.166666667500000, 0.583333332500000, 0.750322445000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 58 coordinates: [ 0.416666667500000, 0.583333332500000, 0.750322445000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 59 coordinates: [ 0.666666667500000, 0.583333332500000, 0.750322445000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 60 coordinates: [ 0.916666667500000, 0.583333332500000, 0.750322445000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 61 coordinates: [ 0.166666667500000, 0.833333332500000, 0.750322445000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 62 coordinates: [ 0.416666667500000, 0.833333332500000, 0.750322445000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 63 coordinates: [ 0.666666667500000, 0.833333332500000, 0.750322445000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 64 coordinates: [ 0.916666667500000, 0.833333332500000, 0.750322445000000 ] mass: 65.380000 reduced_to: 33 - symbol: Te # 65 coordinates: [ 0.083333332500000, 0.166666667500000, 0.187177555000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 66 coordinates: [ 0.333333332500000, 0.166666667500000, 0.187177555000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 67 coordinates: [ 0.583333332500000, 0.166666667500000, 0.187177555000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 68 coordinates: [ 0.833333332500000, 0.166666667500000, 0.187177555000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 69 coordinates: [ 0.083333332500000, 0.416666667500000, 0.187177555000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 70 coordinates: [ 0.333333332500000, 0.416666667500000, 0.187177555000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 71 coordinates: [ 0.583333332500000, 0.416666667500000, 0.187177555000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 72 coordinates: [ 0.833333332500000, 0.416666667500000, 0.187177555000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 73 coordinates: [ 0.083333332500000, 0.666666667500000, 0.187177555000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 74 coordinates: [ 0.333333332500000, 0.666666667500000, 0.187177555000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 75 coordinates: [ 0.583333332500000, 0.666666667500000, 0.187177555000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 76 coordinates: [ 0.833333332500000, 0.666666667500000, 0.187177555000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 77 coordinates: [ 0.083333332500000, 0.916666667500000, 0.187177555000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 78 coordinates: [ 0.333333332500000, 0.916666667500000, 0.187177555000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 79 coordinates: [ 0.583333332500000, 0.916666667500000, 0.187177555000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 80 coordinates: [ 0.833333332500000, 0.916666667500000, 0.187177555000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 81 coordinates: [ 0.083333332500000, 0.166666667500000, 0.687177555000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 82 coordinates: [ 0.333333332500000, 0.166666667500000, 0.687177555000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 83 coordinates: [ 0.583333332500000, 0.166666667500000, 0.687177555000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 84 coordinates: [ 0.833333332500000, 0.166666667500000, 0.687177555000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 85 coordinates: [ 0.083333332500000, 0.416666667500000, 0.687177555000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 86 coordinates: [ 0.333333332500000, 0.416666667500000, 0.687177555000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 87 coordinates: [ 0.583333332500000, 0.416666667500000, 0.687177555000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 88 coordinates: [ 0.833333332500000, 0.416666667500000, 0.687177555000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 89 coordinates: [ 0.083333332500000, 0.666666667500000, 0.687177555000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 90 coordinates: [ 0.333333332500000, 0.666666667500000, 0.687177555000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 91 coordinates: [ 0.583333332500000, 0.666666667500000, 0.687177555000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 92 coordinates: [ 0.833333332500000, 0.666666667500000, 0.687177555000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 93 coordinates: [ 0.083333332500000, 0.916666667500000, 0.687177555000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 94 coordinates: [ 0.333333332500000, 0.916666667500000, 0.687177555000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 95 coordinates: [ 0.583333332500000, 0.916666667500000, 0.687177555000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 96 coordinates: [ 0.833333332500000, 0.916666667500000, 0.687177555000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 97 coordinates: [ 0.166666667500000, 0.083333332500000, 0.437177555000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 98 coordinates: [ 0.416666667500000, 0.083333332500000, 0.437177555000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 99 coordinates: [ 0.666666667500000, 0.083333332500000, 0.437177555000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 100 coordinates: [ 0.916666667500000, 0.083333332500000, 0.437177555000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 101 coordinates: [ 0.166666667500000, 0.333333332500000, 0.437177555000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 102 coordinates: [ 0.416666667500000, 0.333333332500000, 0.437177555000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 103 coordinates: [ 0.666666667500000, 0.333333332500000, 0.437177555000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 104 coordinates: [ 0.916666667500000, 0.333333332500000, 0.437177555000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 105 coordinates: [ 0.166666667500000, 0.583333332500000, 0.437177555000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 106 coordinates: [ 0.416666667500000, 0.583333332500000, 0.437177555000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 107 coordinates: [ 0.666666667500000, 0.583333332500000, 0.437177555000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 108 coordinates: [ 0.916666667500000, 0.583333332500000, 0.437177555000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 109 coordinates: [ 0.166666667500000, 0.833333332500000, 0.437177555000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 110 coordinates: [ 0.416666667500000, 0.833333332500000, 0.437177555000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 111 coordinates: [ 0.666666667500000, 0.833333332500000, 0.437177555000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 112 coordinates: [ 0.916666667500000, 0.833333332500000, 0.437177555000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 113 coordinates: [ 0.166666667500000, 0.083333332500000, 0.937177555000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 114 coordinates: [ 0.416666667500000, 0.083333332500000, 0.937177555000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 115 coordinates: [ 0.666666667500000, 0.083333332500000, 0.937177555000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 116 coordinates: [ 0.916666667500000, 0.083333332500000, 0.937177555000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 117 coordinates: [ 0.166666667500000, 0.333333332500000, 0.937177555000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 118 coordinates: [ 0.416666667500000, 0.333333332500000, 0.937177555000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 119 coordinates: [ 0.666666667500000, 0.333333332500000, 0.937177555000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 120 coordinates: [ 0.916666667500000, 0.333333332500000, 0.937177555000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 121 coordinates: [ 0.166666667500000, 0.583333332500000, 0.937177555000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 122 coordinates: [ 0.416666667500000, 0.583333332500000, 0.937177555000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 123 coordinates: [ 0.666666667500000, 0.583333332500000, 0.937177555000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 124 coordinates: [ 0.916666667500000, 0.583333332500000, 0.937177555000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 125 coordinates: [ 0.166666667500000, 0.833333332500000, 0.937177555000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 126 coordinates: [ 0.416666667500000, 0.833333332500000, 0.937177555000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 127 coordinates: [ 0.666666667500000, 0.833333332500000, 0.937177555000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 128 coordinates: [ 0.916666667500000, 0.833333332500000, 0.937177555000000 ] mass: 127.600000 reduced_to: 97born_effective_charge:- # 1 (Zn) - [ 2.168315730000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.168315720000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.121758460000000 ]- # 2 (Zn) - [ 2.168315722500000, -0.000000004330127, 0.000000000000000 ] - [ -0.000000004330127, 2.168315727500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.121758460000000 ]- # 3 (Te) - [ -2.168315730000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.168315730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.121758460000000 ]- # 4 (Te) - [ -2.168315730000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.168315730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.121758460000000 ]dielectric_constant: - [ 11.943473239999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 11.943473239999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 10.748418300000001 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0550160100000000, 0.0007292200000000, 0.0145806800000000 ] - [ 0.0028400700000000, 0.0014215500000000, 0.0150505300000000 ] - [ 0.0007560000000000, 0.0000001300000000, 0.0140929200000000 ] - [ 0.0028169400000000, -0.0014278700000000, 0.0131312800000000 ] - [ -0.0009549000000000, -0.0007590700000000, 0.0148919100000000 ] - [ -0.0009508400000000, 0.0007497400000000, 0.0133121200000000 ] - [ 0.0004418800000000, 0.0001022800000000, 0.0142272300000000 ] - [ 0.0004398400000000, -0.0001112400000000, 0.0139718200000000 ] - [ -0.0004120300000000, -0.0006769300000000, 0.0144746300000000 ] - [ 0.0002559500000000, -0.0000046100000000, 0.0140992200000000 ] - [ -0.0004116500000000, 0.0006640100000000, 0.0137243000000000 ] - [ 0.0002559400000000, -0.0000056400000000, 0.0140995100000000 ] - [ -0.0009490500000000, -0.0036135100000000, 0.0158509500000000 ] - [ 0.0004403300000000, -0.0001107300000000, 0.0142172200000000 ] - [ 0.0004414300000000, 0.0001028000000000, 0.0139799800000000 ] - [ -0.0009558300000000, 0.0035940000000000, 0.0123519100000000 ] - [ 0.0002535500000000, -0.0000049400000000, 0.0140988000000000 ] - 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