# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/53913782-8a69-4eee-aa06-77aed7be0148/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 LiAgF2 / C2 (5) / materials id 752767](https://mdr.nims.go.jp/datasets/f40e7ed4-195a-4c8c-ad6a-a5a9b509b37a) ## 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" number: 5 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, 4, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 2.552188370000000, -1.473565040000000, 0.015492890000000 ] # a - [ 2.552188370000000, 1.473565040000000, 0.015492890000000 ] # b - [ -1.605840230000000, 0.000000000000000, 6.201441220000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.493283300000000, 0.506716700000000, 0.500000000000000 ] mass: 6.941000 - symbol: Ag # 2 coordinates: [ 0.993363160000000, 0.006636840000000, 0.000000000000000 ] mass: 107.868200 - symbol: F # 3 coordinates: [ 0.878790100000000, 0.892222900000000, 0.670355040000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.107777100000000, 0.121209900000000, 0.329644960000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.195602832943367, -0.339313153086205, 0.050650628958542 ] # a* - [ 0.195602832943367, 0.339313153086205, 0.050650628958542 ] # b* - [ -0.000977338353126, 0.000000000000000, 0.160999760432177 ] # c*unit_cell: lattice: - [ 5.104376740000000, 0.000000000000000, 0.030985780000000 ] # a - [ 0.000000000000000, 2.947130080000000, 0.000000000000000 ] # b - [ -1.605840230000000, 0.000000000000000, 6.201441220000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.006716700000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.506716700000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.500000000000000, 0.506636840000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 4 coordinates: [ 0.000000000000000, 0.006636840000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 3 - symbol: F # 5 coordinates: [ 0.885506500000000, 0.006716400000000, 0.670355040000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.114493500000000, 0.006716400000000, 0.329644960000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.385506500000000, 0.506716400000000, 0.670355040000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 8 coordinates: [ 0.614493500000000, 0.506716400000000, 0.329644960000000 ] mass: 18.998403 reduced_to: 6supercell: lattice: - [ 10.208753480000000, 0.000000000000000, 0.061971560000000 ] # a - [ 0.000000000000000, 11.788520320000000, 0.000000000000000 ] # b - [ -3.211680460000000, 0.000000000000000, 12.402882440000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.250000000000000, 0.001679175000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.750000000000000, 0.001679175000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.250000000000000, 0.251679175000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.750000000000000, 0.251679175000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.250000000000000, 0.501679175000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.750000000000000, 0.501679175000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.250000000000000, 0.751679175000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.750000000000000, 0.751679175000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.250000000000000, 0.001679175000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.750000000000000, 0.001679175000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.250000000000000, 0.251679175000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.750000000000000, 0.251679175000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.250000000000000, 0.501679175000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.750000000000000, 0.501679175000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.250000000000000, 0.751679175000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 16 coordinates: [ 0.750000000000000, 0.751679175000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 17 coordinates: [ 0.000000000000000, 0.126679175000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.500000000000000, 0.126679175000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.000000000000000, 0.376679175000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 20 coordinates: [ 0.500000000000000, 0.376679175000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 21 coordinates: [ 0.000000000000000, 0.626679175000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 22 coordinates: [ 0.500000000000000, 0.626679175000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 23 coordinates: [ 0.000000000000000, 0.876679175000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 24 coordinates: [ 0.500000000000000, 0.876679175000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 25 coordinates: [ 0.000000000000000, 0.126679175000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 26 coordinates: [ 0.500000000000000, 0.126679175000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 27 coordinates: [ 0.000000000000000, 0.376679175000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 28 coordinates: [ 0.500000000000000, 0.376679175000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 29 coordinates: [ 0.000000000000000, 0.626679175000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 30 coordinates: [ 0.500000000000000, 0.626679175000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 31 coordinates: [ 0.000000000000000, 0.876679175000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 32 coordinates: [ 0.500000000000000, 0.876679175000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Ag # 33 coordinates: [ 0.250000000000000, 0.126659210000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 34 coordinates: [ 0.750000000000000, 0.126659210000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 35 coordinates: [ 0.250000000000000, 0.376659210000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 36 coordinates: [ 0.750000000000000, 0.376659210000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 37 coordinates: [ 0.250000000000000, 0.626659210000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 38 coordinates: [ 0.750000000000000, 0.626659210000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 39 coordinates: [ 0.250000000000000, 0.876659210000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 40 coordinates: [ 0.750000000000000, 0.876659210000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 41 coordinates: [ 0.250000000000000, 0.126659210000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 42 coordinates: [ 0.750000000000000, 0.126659210000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 43 coordinates: [ 0.250000000000000, 0.376659210000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 44 coordinates: [ 0.750000000000000, 0.376659210000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 45 coordinates: [ 0.250000000000000, 0.626659210000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 46 coordinates: [ 0.750000000000000, 0.626659210000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 47 coordinates: [ 0.250000000000000, 0.876659210000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 48 coordinates: [ 0.750000000000000, 0.876659210000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 49 coordinates: [ 0.000000000000000, 0.001659210000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 50 coordinates: [ 0.500000000000000, 0.001659210000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 51 coordinates: [ 0.000000000000000, 0.251659210000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 52 coordinates: [ 0.500000000000000, 0.251659210000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 53 coordinates: [ 0.000000000000000, 0.501659210000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 54 coordinates: [ 0.500000000000000, 0.501659210000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 55 coordinates: [ 0.000000000000000, 0.751659210000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 56 coordinates: [ 0.500000000000000, 0.751659210000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 57 coordinates: [ 0.000000000000000, 0.001659210000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 58 coordinates: [ 0.500000000000000, 0.001659210000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 59 coordinates: [ 0.000000000000000, 0.251659210000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 60 coordinates: [ 0.500000000000000, 0.251659210000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 61 coordinates: [ 0.000000000000000, 0.501659210000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 62 coordinates: [ 0.500000000000000, 0.501659210000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 63 coordinates: [ 0.000000000000000, 0.751659210000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 33 - symbol: Ag # 64 coordinates: [ 0.500000000000000, 0.751659210000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 33 - symbol: F # 65 coordinates: [ 0.442753250000000, 0.001679100000000, 0.335177520000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 66 coordinates: [ 0.942753250000000, 0.001679100000000, 0.335177520000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 67 coordinates: [ 0.442753250000000, 0.251679100000000, 0.335177520000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 68 coordinates: [ 0.942753250000000, 0.251679100000000, 0.335177520000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 69 coordinates: [ 0.442753250000000, 0.501679100000000, 0.335177520000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 70 coordinates: [ 0.942753250000000, 0.501679100000000, 0.335177520000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 71 coordinates: [ 0.442753250000000, 0.751679100000000, 0.335177520000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 72 coordinates: [ 0.942753250000000, 0.751679100000000, 0.335177520000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 73 coordinates: [ 0.442753250000000, 0.001679100000000, 0.835177520000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 74 coordinates: [ 0.942753250000000, 0.001679100000000, 0.835177520000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 75 coordinates: [ 0.442753250000000, 0.251679100000000, 0.835177520000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 76 coordinates: [ 0.942753250000000, 0.251679100000000, 0.835177520000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 77 coordinates: [ 0.442753250000000, 0.501679100000000, 0.835177520000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 78 coordinates: [ 0.942753250000000, 0.501679100000000, 0.835177520000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 79 coordinates: [ 0.442753250000000, 0.751679100000000, 0.835177520000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 80 coordinates: [ 0.942753250000000, 0.751679100000000, 0.835177520000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 81 coordinates: [ 0.057246750000000, 0.001679100000000, 0.164822480000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 82 coordinates: [ 0.557246750000000, 0.001679100000000, 0.164822480000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 83 coordinates: [ 0.057246750000000, 0.251679100000000, 0.164822480000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 84 coordinates: [ 0.557246750000000, 0.251679100000000, 0.164822480000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 85 coordinates: [ 0.057246750000000, 0.501679100000000, 0.164822480000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 86 coordinates: [ 0.557246750000000, 0.501679100000000, 0.164822480000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 87 coordinates: [ 0.057246750000000, 0.751679100000000, 0.164822480000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 88 coordinates: [ 0.557246750000000, 0.751679100000000, 0.164822480000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 89 coordinates: [ 0.057246750000000, 0.001679100000000, 0.664822480000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 90 coordinates: [ 0.557246750000000, 0.001679100000000, 0.664822480000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 91 coordinates: [ 0.057246750000000, 0.251679100000000, 0.664822480000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 92 coordinates: [ 0.557246750000000, 0.251679100000000, 0.664822480000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 93 coordinates: [ 0.057246750000000, 0.501679100000000, 0.664822480000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 94 coordinates: [ 0.557246750000000, 0.501679100000000, 0.664822480000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 95 coordinates: [ 0.057246750000000, 0.751679100000000, 0.664822480000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 96 coordinates: [ 0.557246750000000, 0.751679100000000, 0.664822480000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 97 coordinates: [ 0.192753250000000, 0.126679100000000, 0.335177520000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 98 coordinates: [ 0.692753250000000, 0.126679100000000, 0.335177520000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 99 coordinates: [ 0.192753250000000, 0.376679100000000, 0.335177520000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 100 coordinates: [ 0.692753250000000, 0.376679100000000, 0.335177520000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 101 coordinates: [ 0.192753250000000, 0.626679100000000, 0.335177520000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 102 coordinates: [ 0.692753250000000, 0.626679100000000, 0.335177520000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 103 coordinates: [ 0.192753250000000, 0.876679100000000, 0.335177520000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 104 coordinates: [ 0.692753250000000, 0.876679100000000, 0.335177520000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 105 coordinates: [ 0.192753250000000, 0.126679100000000, 0.835177520000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 106 coordinates: [ 0.692753250000000, 0.126679100000000, 0.835177520000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 107 coordinates: [ 0.192753250000000, 0.376679100000000, 0.835177520000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 108 coordinates: [ 0.692753250000000, 0.376679100000000, 0.835177520000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 109 coordinates: [ 0.192753250000000, 0.626679100000000, 0.835177520000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 110 coordinates: [ 0.692753250000000, 0.626679100000000, 0.835177520000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 111 coordinates: [ 0.192753250000000, 0.876679100000000, 0.835177520000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 112 coordinates: [ 0.692753250000000, 0.876679100000000, 0.835177520000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 113 coordinates: [ 0.307246750000000, 0.126679100000000, 0.164822480000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 114 coordinates: [ 0.807246750000000, 0.126679100000000, 0.164822480000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 115 coordinates: [ 0.307246750000000, 0.376679100000000, 0.164822480000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 116 coordinates: [ 0.807246750000000, 0.376679100000000, 0.164822480000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 117 coordinates: [ 0.307246750000000, 0.626679100000000, 0.164822480000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 118 coordinates: [ 0.807246750000000, 0.626679100000000, 0.164822480000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 119 coordinates: [ 0.307246750000000, 0.876679100000000, 0.164822480000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 120 coordinates: [ 0.807246750000000, 0.876679100000000, 0.164822480000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 121 coordinates: [ 0.307246750000000, 0.126679100000000, 0.664822480000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 122 coordinates: [ 0.807246750000000, 0.126679100000000, 0.664822480000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 123 coordinates: [ 0.307246750000000, 0.376679100000000, 0.664822480000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 124 coordinates: [ 0.807246750000000, 0.376679100000000, 0.664822480000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 125 coordinates: [ 0.307246750000000, 0.626679100000000, 0.664822480000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 126 coordinates: [ 0.807246750000000, 0.626679100000000, 0.664822480000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 127 coordinates: [ 0.307246750000000, 0.876679100000000, 0.664822480000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 128 coordinates: [ 0.807246750000000, 0.876679100000000, 0.664822480000000 ] mass: 18.998403 reduced_to: 81born_effective_charge:- # 1 (Li) - [ 1.086133170000000, -0.000000000000000, -0.005352500000000 ] - [ -0.000000000000000, 1.086759380000000, -0.000000000000000 ] - [ -0.000586760000000, 0.000000000000000, 1.449242170000000 ]- # 2 (Ag) - [ 0.791513100000000, -0.000000000000000, -0.005552670000000 ] - [ 0.000000000000000, 0.788814560000000, 0.000000000000000 ] - [ 0.019771670000000, 0.000000000000000, 1.547161060000000 ]- # 3 (F) - [ -0.938823130000000, -0.000017870000000, 0.005452580000000 ] - [ -0.000033440000000, -0.937786970000000, -0.000680320000000 ] - [ -0.009592460000000, 0.000131430000000, -1.498201610000000 ]- # 4 (F) - [ -0.938823130000000, 0.000017870000000, 0.005452580000000 ] - [ 0.000033440000000, -0.937786970000000, 0.000680320000000 ] - [ -0.009592460000000, -0.000131430000000, -1.498201610000000 ]dielectric_constant: - [ 4.540204260000000, 0.000000000000000, 0.004023500000000 ] - [ 0.000000000000000, 4.566411140000000, 0.000000000000000 ] - [ 0.004023300000000, 0.000000000000000, 3.292052950000000 ]displacements:- atom: 1 displacement: [ 0.0099998157542725, 0.0000000000000000, 0.0000607032174123 ] forces: - [ -0.0358061100000000, 0.0001036600000000, -0.0001889800000000 ] - [ 0.0013459800000000, 0.0000978600000000, 0.0000208800000000 ] - [ -0.0019478100000000, 0.0000842900000000, 0.0006573000000000 ] - [ 0.0005171500000000, 0.0000968300000000, -0.0000692300000000 ] - [ -0.0002801800000000, 0.0000952000000000, 0.0001364500000000 ] - [ 0.0001660400000000, 0.0000957600000000, -0.0000149500000000 ] - [ -0.0019449300000000, 0.0001098900000000, 0.0006574400000000 ] - 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