# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c7dc0f82-770d-4562-93f6-cea18409efa5/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 LiSiBO4 / I-4 (82) / materials id 8874](https://mdr.nims.go.jp/datasets/6c76da04-51e5-4fa4-bd35-1743ba73abaa) ## 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: "I-4" number: 82 Hall_symbol: "I -4"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -2.200331310000000, 2.200331310000000, 3.415390865000000 ] # a - [ 2.200331310000000, -2.200331310000000, 3.415390865000000 ] # b - [ 2.200331310000000, 2.200331310000000, -3.415390865000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: B # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 10.811000 - symbol: O # 3 coordinates: [ 0.285226420000000, 0.401030120000000, 0.429677520000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.971352600000000, 0.855548900000000, 0.570322480000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.144451100000000, 0.714773580000000, 0.115803700000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.598969880000000, 0.028647400000000, 0.884196300000000 ] mass: 15.999400 - symbol: Si # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.227238506186598, 0.146396128514562 ] # a* - [ 0.227238506186598, 0.000000000000000, 0.146396128514562 ] # b* - [ 0.227238506186598, 0.227238506186598, 0.000000000000000 ] # c*unit_cell: lattice: - [ 4.400662620000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.400662620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.830781730000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: B # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 10.811000 reduced_to: 3 - symbol: O # 5 coordinates: [ 0.772740610000000, 0.656936910000000, 0.628289510000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.227259390000000, 0.343063090000000, 0.628289510000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.843063090000000, 0.272740610000000, 0.871710490000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.156936910000000, 0.727259390000000, 0.871710490000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.272740610000000, 0.156936910000000, 0.128289510000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 10 coordinates: [ 0.727259390000000, 0.843063090000000, 0.128289510000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 11 coordinates: [ 0.343063090000000, 0.772740610000000, 0.371710490000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 12 coordinates: [ 0.656936910000000, 0.227259390000000, 0.371710490000000 ] mass: 15.999400 reduced_to: 8 - symbol: Si # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 13supercell: lattice: - [ 8.801325240000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.801325240000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.661563460000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: B # 17 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 19 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 25 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 26 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 27 coordinates: [ 0.250000000000000, 0.500000000000000, 0.125000000000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.125000000000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 30 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625000000000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 31 coordinates: [ 0.250000000000000, 0.500000000000000, 0.625000000000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.625000000000000 ] mass: 10.811000 reduced_to: 17 - symbol: O # 33 coordinates: [ 0.386370305000000, 0.328468455000000, 0.314144755000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.886370305000000, 0.328468455000000, 0.314144755000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.386370305000000, 0.828468455000000, 0.314144755000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.886370305000000, 0.828468455000000, 0.314144755000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.386370305000000, 0.328468455000000, 0.814144755000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 38 coordinates: [ 0.886370305000000, 0.328468455000000, 0.814144755000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 39 coordinates: [ 0.386370305000000, 0.828468455000000, 0.814144755000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 40 coordinates: [ 0.886370305000000, 0.828468455000000, 0.814144755000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 41 coordinates: [ 0.113629695000000, 0.171531545000000, 0.314144755000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.613629695000000, 0.171531545000000, 0.314144755000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.113629695000000, 0.671531545000000, 0.314144755000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.613629695000000, 0.671531545000000, 0.314144755000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.113629695000000, 0.171531545000000, 0.814144755000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 46 coordinates: [ 0.613629695000000, 0.171531545000000, 0.814144755000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 47 coordinates: [ 0.113629695000000, 0.671531545000000, 0.814144755000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 48 coordinates: [ 0.613629695000000, 0.671531545000000, 0.814144755000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.421531545000000, 0.136370305000000, 0.435855245000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.921531545000000, 0.136370305000000, 0.435855245000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.421531545000000, 0.636370305000000, 0.435855245000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.921531545000000, 0.636370305000000, 0.435855245000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.421531545000000, 0.136370305000000, 0.935855245000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.921531545000000, 0.136370305000000, 0.935855245000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.421531545000000, 0.636370305000000, 0.935855245000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.921531545000000, 0.636370305000000, 0.935855245000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.078468455000000, 0.363629695000000, 0.435855245000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.578468455000000, 0.363629695000000, 0.435855245000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.078468455000000, 0.863629695000000, 0.435855245000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.578468455000000, 0.863629695000000, 0.435855245000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.078468455000000, 0.363629695000000, 0.935855245000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 62 coordinates: [ 0.578468455000000, 0.363629695000000, 0.935855245000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.078468455000000, 0.863629695000000, 0.935855245000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.578468455000000, 0.863629695000000, 0.935855245000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 65 coordinates: [ 0.136370305000000, 0.078468455000000, 0.064144755000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 66 coordinates: [ 0.636370305000000, 0.078468455000000, 0.064144755000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 67 coordinates: [ 0.136370305000000, 0.578468455000000, 0.064144755000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 68 coordinates: [ 0.636370305000000, 0.578468455000000, 0.064144755000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 69 coordinates: [ 0.136370305000000, 0.078468455000000, 0.564144755000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 70 coordinates: [ 0.636370305000000, 0.078468455000000, 0.564144755000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 71 coordinates: [ 0.136370305000000, 0.578468455000000, 0.564144755000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 72 coordinates: [ 0.636370305000000, 0.578468455000000, 0.564144755000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 73 coordinates: [ 0.363629695000000, 0.421531545000000, 0.064144755000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 74 coordinates: [ 0.863629695000000, 0.421531545000000, 0.064144755000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 75 coordinates: [ 0.363629695000000, 0.921531545000000, 0.064144755000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 76 coordinates: [ 0.863629695000000, 0.921531545000000, 0.064144755000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 77 coordinates: [ 0.363629695000000, 0.421531545000000, 0.564144755000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 78 coordinates: [ 0.863629695000000, 0.421531545000000, 0.564144755000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 79 coordinates: [ 0.363629695000000, 0.921531545000000, 0.564144755000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 80 coordinates: [ 0.863629695000000, 0.921531545000000, 0.564144755000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 81 coordinates: [ 0.171531545000000, 0.386370305000000, 0.185855245000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 82 coordinates: [ 0.671531545000000, 0.386370305000000, 0.185855245000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 83 coordinates: [ 0.171531545000000, 0.886370305000000, 0.185855245000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 84 coordinates: [ 0.671531545000000, 0.886370305000000, 0.185855245000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 85 coordinates: [ 0.171531545000000, 0.386370305000000, 0.685855245000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 86 coordinates: [ 0.671531545000000, 0.386370305000000, 0.685855245000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 87 coordinates: [ 0.171531545000000, 0.886370305000000, 0.685855245000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 88 coordinates: [ 0.671531545000000, 0.886370305000000, 0.685855245000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 89 coordinates: [ 0.328468455000000, 0.113629695000000, 0.185855245000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 90 coordinates: [ 0.828468455000000, 0.113629695000000, 0.185855245000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 91 coordinates: [ 0.328468455000000, 0.613629695000000, 0.185855245000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 92 coordinates: [ 0.828468455000000, 0.613629695000000, 0.185855245000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 93 coordinates: [ 0.328468455000000, 0.113629695000000, 0.685855245000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 94 coordinates: [ 0.828468455000000, 0.113629695000000, 0.685855245000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 95 coordinates: [ 0.328468455000000, 0.613629695000000, 0.685855245000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 96 coordinates: [ 0.828468455000000, 0.613629695000000, 0.685855245000000 ] mass: 15.999400 reduced_to: 57 - symbol: Si # 97 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 98 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 99 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 100 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 101 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 102 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 103 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 104 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 97born_effective_charge:- # 1 (Li) - [ 1.115021320000000, 0.001216930000000, 0.000000000000000 ] - [ -0.001216930000000, 1.115021320000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.041470160000000 ]- # 2 (B) - [ 2.427066240000000, -0.354021040000000, -0.000000000000000 ] - [ 0.354021040000000, 2.427066240000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.553414040000000 ]- # 3 (O) - [ -2.025427070000000, 0.020388260000000, -0.689010660000000 ] - [ -0.010240300000000, -1.354054470000000, 0.114797820000000 ] - [ -0.692763020000000, 0.097420850000000, -1.701145860000000 ]- # 4 (O) - [ -2.025427070000000, 0.020388260000000, 0.689010660000000 ] - [ -0.010240300000000, -1.354054470000000, -0.114797820000000 ] - [ 0.692763020000000, -0.097420850000000, -1.701145860000000 ]- # 5 (O) - [ -1.354054470000000, 0.010240300000000, 0.114797820000000 ] - [ -0.020388260000000, -2.025427070000000, 0.689010660000000 ] - [ 0.097420850000000, 0.692763020000000, -1.701145860000000 ]- # 6 (O) - [ -1.354054470000000, 0.010240300000000, -0.114797820000000 ] - [ -0.020388260000000, -2.025427070000000, -0.689010660000000 ] - [ -0.097420850000000, -0.692763020000000, -1.701145860000000 ]- # 7 (Si) - [ 3.216875530000000, 0.291546980000000, 0.000000000000000 ] - [ -0.291546980000000, 3.216875530000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.209699250000000 ]dielectric_constant: - [ 2.737973890000000, -0.000000290000000, 0.000000000000000 ] - [ 0.000000290000000, 2.737973890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.775281410000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0435366800000000, 0.0000021300000000, 0.0002673800000000 ] - [ 0.0028379500000000, -0.0000905000000000, 0.0000018000000000 ] - [ -0.0013957900000000, 0.0000895500000000, -0.0000001100000000 ] - [ 0.0010739100000000, 0.0000000400000000, -0.0000005500000000 ] - [ -0.0001010400000000, -0.0000011000000000, -0.0000013200000000 ] - [ 0.0000829400000000, 0.0000004500000000, 0.0000005900000000 ] - [ -0.0000703400000000, -0.0000004400000000, -0.0000007300000000 ] - [ 0.0000656700000000, -0.0000016600000000, 0.0000002100000000 ] - [ 0.0001767400000000, 0.0004254000000000, -0.0006333800000000 ] - [ 0.0001429400000000, -0.0004266100000000, 0.0009990900000000 ] - [ 0.0001412400000000, -0.0004289700000000, -0.0009974300000000 ] - 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