# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/00b569b7-7d22-4f9d-a6a1-37664e240423/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 BaBeSiO4 / Cm (8) / materials id 550751](https://mdr.nims.go.jp/datasets/ebfa4539-e2fd-438f-ac23-5fe248d19162) ## 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: "Cm" number: 8 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, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.400165570000000, -2.624233000000000, 0.019063630000000 ] # a - [ 4.400165570000000, 2.624233000000000, 0.019063630000000 ] # b - [ -2.849652730000000, 0.000000000000000, 4.131216870000000 ] # c points: - symbol: O # 1 coordinates: [ 0.879472240000000, 0.376339420000000, 0.552392110000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.322112080000000, 0.322112080000000, 0.112256910000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.376339420000000, 0.879472240000000, 0.552392110000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.436384870000000, 0.436384870000000, 0.733099280000000 ] mass: 15.999400 - symbol: Be # 5 coordinates: [ 0.252984690000000, 0.252984690000000, 0.736881540000000 ] mass: 9.012182 - symbol: Si # 6 coordinates: [ 0.501451110000000, 0.501451110000000, 0.485582670000000 ] mass: 28.085500 - symbol: Ba # 7 coordinates: [ 0.980256510000000, 0.980256510000000, 0.966693740000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.113293512182814, -0.190531862071699, 0.078148200988307 ] # a* - [ 0.113293512182814, 0.190531862071699, 0.078148200988307 ] # b* - [ -0.001045592940587, 0.000000000000000, 0.241338195160494 ] # c*unit_cell: lattice: - [ 8.800331140000001, 0.000000000000000, 0.038127260000000 ] # a - [ 0.000000000000000, 5.248466000000000, 0.000000000000000 ] # b - [ -2.849652730000000, 0.000000000000000, 4.131216870000000 ] # c points: - symbol: O # 1 coordinates: [ 0.127905830000000, 0.248433590000000, 0.552392110000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.822112080000000, 0.500000000000000, 0.112256910000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.127905830000000, 0.751566410000000, 0.552392110000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.936384870000000, 0.500000000000000, 0.733099280000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.627905830000000, 0.748433590000000, 0.552392110000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.322112080000000, 0.000000000000000, 0.112256910000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 7 coordinates: [ 0.627905830000000, 0.251566410000000, 0.552392110000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 8 coordinates: [ 0.436384870000000, 0.000000000000000, 0.733099280000000 ] mass: 15.999400 reduced_to: 4 - symbol: Be # 9 coordinates: [ 0.752984690000000, 0.500000000000000, 0.736881540000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 10 coordinates: [ 0.252984690000000, 0.000000000000000, 0.736881540000000 ] mass: 9.012182 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.001451110000000, 0.500000000000000, 0.485582670000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.501451110000000, 0.000000000000000, 0.485582670000000 ] mass: 28.085500 reduced_to: 11 - symbol: Ba # 13 coordinates: [ 0.480256510000000, 0.500000000000000, 0.966693740000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.980256510000000, 0.000000000000000, 0.966693740000000 ] mass: 137.327000 reduced_to: 13supercell: lattice: - [ 17.600662280000002, 0.000000000000000, 0.076254520000000 ] # a - [ 0.000000000000000, 10.496931999999999, 0.000000000000000 ] # b - [ -5.699305460000000, 0.000000000000000, 8.262433740000001 ] # c points: - symbol: O # 1 coordinates: [ 0.063952915000000, 0.124216795000000, 0.276196055000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.563952915000000, 0.124216795000000, 0.276196055000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.063952915000000, 0.624216795000000, 0.276196055000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.563952915000000, 0.624216795000000, 0.276196055000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.063952915000000, 0.124216795000000, 0.776196055000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.563952915000000, 0.124216795000000, 0.776196055000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.063952915000000, 0.624216795000000, 0.776196055000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.563952915000000, 0.624216795000000, 0.776196055000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.411056040000000, 0.250000000000000, 0.056128455000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.911056040000000, 0.250000000000000, 0.056128455000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.411056040000000, 0.750000000000000, 0.056128455000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.911056040000000, 0.750000000000000, 0.056128455000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.411056040000000, 0.250000000000000, 0.556128455000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 14 coordinates: [ 0.911056040000000, 0.250000000000000, 0.556128455000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 15 coordinates: [ 0.411056040000000, 0.750000000000000, 0.556128455000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 16 coordinates: [ 0.911056040000000, 0.750000000000000, 0.556128455000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 17 coordinates: [ 0.063952915000000, 0.375783205000000, 0.276196055000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.563952915000000, 0.375783205000000, 0.276196055000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.063952915000000, 0.875783205000000, 0.276196055000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.563952915000000, 0.875783205000000, 0.276196055000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.063952915000000, 0.375783205000000, 0.776196055000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 22 coordinates: [ 0.563952915000000, 0.375783205000000, 0.776196055000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 23 coordinates: [ 0.063952915000000, 0.875783205000000, 0.776196055000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.563952915000000, 0.875783205000000, 0.776196055000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 25 coordinates: [ 0.468192435000000, 0.250000000000000, 0.366549640000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.968192435000000, 0.250000000000000, 0.366549640000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.468192435000000, 0.750000000000000, 0.366549640000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.968192435000000, 0.750000000000000, 0.366549640000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.468192435000000, 0.250000000000000, 0.866549640000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 30 coordinates: [ 0.968192435000000, 0.250000000000000, 0.866549640000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 31 coordinates: [ 0.468192435000000, 0.750000000000000, 0.866549640000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 32 coordinates: [ 0.968192435000000, 0.750000000000000, 0.866549640000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 33 coordinates: [ 0.313952915000000, 0.374216795000000, 0.276196055000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 34 coordinates: [ 0.813952915000000, 0.374216795000000, 0.276196055000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 35 coordinates: [ 0.313952915000000, 0.874216795000000, 0.276196055000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 36 coordinates: [ 0.813952915000000, 0.874216795000000, 0.276196055000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 37 coordinates: [ 0.313952915000000, 0.374216795000000, 0.776196055000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 38 coordinates: [ 0.813952915000000, 0.374216795000000, 0.776196055000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 39 coordinates: [ 0.313952915000000, 0.874216795000000, 0.776196055000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 40 coordinates: [ 0.813952915000000, 0.874216795000000, 0.776196055000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 41 coordinates: [ 0.161056040000000, 0.000000000000000, 0.056128455000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 42 coordinates: [ 0.661056040000000, 0.000000000000000, 0.056128455000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 43 coordinates: [ 0.161056040000000, 0.500000000000000, 0.056128455000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 44 coordinates: [ 0.661056040000000, 0.500000000000000, 0.056128455000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 45 coordinates: [ 0.161056040000000, 0.000000000000000, 0.556128455000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 46 coordinates: [ 0.661056040000000, 0.000000000000000, 0.556128455000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 47 coordinates: [ 0.161056040000000, 0.500000000000000, 0.556128455000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 48 coordinates: [ 0.661056040000000, 0.500000000000000, 0.556128455000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 49 coordinates: [ 0.313952915000000, 0.125783205000000, 0.276196055000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 50 coordinates: [ 0.813952915000000, 0.125783205000000, 0.276196055000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 51 coordinates: [ 0.313952915000000, 0.625783205000000, 0.276196055000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 52 coordinates: [ 0.813952915000000, 0.625783205000000, 0.276196055000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 53 coordinates: [ 0.313952915000000, 0.125783205000000, 0.776196055000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 54 coordinates: [ 0.813952915000000, 0.125783205000000, 0.776196055000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 55 coordinates: [ 0.313952915000000, 0.625783205000000, 0.776196055000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 56 coordinates: [ 0.813952915000000, 0.625783205000000, 0.776196055000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 57 coordinates: [ 0.218192435000000, 0.000000000000000, 0.366549640000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 58 coordinates: [ 0.718192435000000, 0.000000000000000, 0.366549640000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 59 coordinates: [ 0.218192435000000, 0.500000000000000, 0.366549640000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 60 coordinates: [ 0.718192435000000, 0.500000000000000, 0.366549640000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 61 coordinates: [ 0.218192435000000, 0.000000000000000, 0.866549640000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 62 coordinates: [ 0.718192435000000, 0.000000000000000, 0.866549640000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 63 coordinates: [ 0.218192435000000, 0.500000000000000, 0.866549640000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 64 coordinates: [ 0.718192435000000, 0.500000000000000, 0.866549640000000 ] mass: 15.999400 reduced_to: 25 - symbol: Be # 65 coordinates: [ 0.376492345000000, 0.250000000000000, 0.368440770000000 ] mass: 9.012182 reduced_to: 65 - symbol: Be # 66 coordinates: [ 0.876492345000000, 0.250000000000000, 0.368440770000000 ] mass: 9.012182 reduced_to: 65 - symbol: Be # 67 coordinates: [ 0.376492345000000, 0.750000000000000, 0.368440770000000 ] mass: 9.012182 reduced_to: 65 - symbol: Be # 68 coordinates: [ 0.876492345000000, 0.750000000000000, 0.368440770000000 ] mass: 9.012182 reduced_to: 65 - symbol: Be # 69 coordinates: [ 0.376492345000000, 0.250000000000000, 0.868440770000000 ] mass: 9.012182 reduced_to: 65 - symbol: Be # 70 coordinates: [ 0.876492345000000, 0.250000000000000, 0.868440770000000 ] mass: 9.012182 reduced_to: 65 - symbol: Be # 71 coordinates: [ 0.376492345000000, 0.750000000000000, 0.868440770000000 ] mass: 9.012182 reduced_to: 65 - symbol: Be # 72 coordinates: [ 0.876492345000000, 0.750000000000000, 0.868440770000000 ] mass: 9.012182 reduced_to: 65 - symbol: Be # 73 coordinates: [ 0.126492345000000, 0.000000000000000, 0.368440770000000 ] mass: 9.012182 reduced_to: 65 - symbol: Be # 74 coordinates: [ 0.626492345000000, 0.000000000000000, 0.368440770000000 ] mass: 9.012182 reduced_to: 65 - symbol: Be # 75 coordinates: [ 0.126492345000000, 0.500000000000000, 0.368440770000000 ] mass: 9.012182 reduced_to: 65 - symbol: Be # 76 coordinates: [ 0.626492345000000, 0.500000000000000, 0.368440770000000 ] mass: 9.012182 reduced_to: 65 - symbol: Be # 77 coordinates: [ 0.126492345000000, 0.000000000000000, 0.868440770000000 ] mass: 9.012182 reduced_to: 65 - symbol: Be # 78 coordinates: [ 0.626492345000000, 0.000000000000000, 0.868440770000000 ] mass: 9.012182 reduced_to: 65 - symbol: Be # 79 coordinates: [ 0.126492345000000, 0.500000000000000, 0.868440770000000 ] mass: 9.012182 reduced_to: 65 - symbol: Be # 80 coordinates: [ 0.626492345000000, 0.500000000000000, 0.868440770000000 ] mass: 9.012182 reduced_to: 65 - symbol: Si # 81 coordinates: [ 0.000725555000000, 0.250000000000000, 0.242791335000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 82 coordinates: [ 0.500725555000000, 0.250000000000000, 0.242791335000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 83 coordinates: [ 0.000725555000000, 0.750000000000000, 0.242791335000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 84 coordinates: [ 0.500725555000000, 0.750000000000000, 0.242791335000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 85 coordinates: [ 0.000725555000000, 0.250000000000000, 0.742791335000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 86 coordinates: [ 0.500725555000000, 0.250000000000000, 0.742791335000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 87 coordinates: [ 0.000725555000000, 0.750000000000000, 0.742791335000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 88 coordinates: [ 0.500725555000000, 0.750000000000000, 0.742791335000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 89 coordinates: [ 0.250725555000000, 0.000000000000000, 0.242791335000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 90 coordinates: [ 0.750725555000000, 0.000000000000000, 0.242791335000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 91 coordinates: [ 0.250725555000000, 0.500000000000000, 0.242791335000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 92 coordinates: [ 0.750725555000000, 0.500000000000000, 0.242791335000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 93 coordinates: [ 0.250725555000000, 0.000000000000000, 0.742791335000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 94 coordinates: [ 0.750725555000000, 0.000000000000000, 0.742791335000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 95 coordinates: [ 0.250725555000000, 0.500000000000000, 0.742791335000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 96 coordinates: [ 0.750725555000000, 0.500000000000000, 0.742791335000000 ] mass: 28.085500 reduced_to: 81 - symbol: Ba # 97 coordinates: [ 0.240128255000000, 0.250000000000000, 0.483346870000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 98 coordinates: [ 0.740128255000000, 0.250000000000000, 0.483346870000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 99 coordinates: [ 0.240128255000000, 0.750000000000000, 0.483346870000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 100 coordinates: [ 0.740128255000000, 0.750000000000000, 0.483346870000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 101 coordinates: [ 0.240128255000000, 0.250000000000000, 0.983346870000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 102 coordinates: [ 0.740128255000000, 0.250000000000000, 0.983346870000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 103 coordinates: [ 0.240128255000000, 0.750000000000000, 0.983346870000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 104 coordinates: [ 0.740128255000000, 0.750000000000000, 0.983346870000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 105 coordinates: [ 0.490128255000000, 0.000000000000000, 0.483346870000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 106 coordinates: [ 0.990128255000000, 0.000000000000000, 0.483346870000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 107 coordinates: [ 0.490128255000000, 0.500000000000000, 0.483346870000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 108 coordinates: [ 0.990128255000000, 0.500000000000000, 0.483346870000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 109 coordinates: [ 0.490128255000000, 0.000000000000000, 0.983346870000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 110 coordinates: [ 0.990128255000000, 0.000000000000000, 0.983346870000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 111 coordinates: [ 0.490128255000000, 0.500000000000000, 0.983346870000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 112 coordinates: [ 0.990128255000000, 0.500000000000000, 0.983346870000000 ] mass: 137.327000 reduced_to: 97born_effective_charge:- # 1 (O) - [ -1.700750900000000, 0.526140250000000, -0.278770810000000 ] - [ 0.561494800000000, -2.361090110000000, 0.167646760000000 ] - [ -0.232426740000000, 0.175736660000000, -1.707380870000000 ]- # 2 (O) - [ -1.787677830000000, 0.000000000000000, -0.222362230000000 ] - [ -0.000000000000000, -1.264011560000000, -0.000000000000000 ] - [ -0.193578440000000, 0.000000000000000, -2.634762820000000 ]- # 3 (O) - [ -1.700750900000000, -0.526140250000000, -0.278770810000000 ] - [ -0.561494800000000, -2.361090110000000, -0.167646760000000 ] - [ -0.232426740000000, -0.175736660000000, -1.707380870000000 ]- # 4 (O) - [ -2.364286100000000, 0.000000000000000, 0.508775590000000 ] - [ -0.000000000000000, -1.756597890000000, 0.000000000000000 ] - [ 0.512796190000000, -0.000000000000000, -1.530071620000000 ]- # 5 (Be) - [ 1.882726390000000, 0.000000000000000, 0.135058750000000 ] - [ -0.000000000000000, 1.935698880000000, 0.000000000000000 ] - [ -0.042000190000000, 0.000000000000000, 1.898894060000000 ]- # 6 (Si) - [ 3.079470400000000, -0.000000000000000, 0.010805690000000 ] - [ 0.000000000000000, 3.012402630000000, 0.000000000000000 ] - [ 0.025898320000000, -0.000000000000000, 3.059381860000000 ]- # 7 (Ba) - [ 2.591268950000000, 0.000000000000000, 0.125263820000000 ] - [ -0.000000000000000, 2.794688170000000, 0.000000000000000 ] - [ 0.161737600000000, -0.000000000000000, 2.621320260000000 ]dielectric_constant: - [ 2.984365700000000, 0.000000000000000, 0.048216400000000 ] - [ 0.000000000000000, 3.047427510000000, 0.000000000000000 ] - [ 0.048256730000000, 0.000000000000000, 2.986311380000000 ]displacements:- atom: 1 displacement: [ 0.0099999061493998, 0.0000000000000000, 0.0000433243949197 ] forces: - [ -0.1469114100000000, 0.1545330100000000, -0.0467251100000000 ] - [ 0.0009115800000000, -0.0001812900000000, 0.0004287900000000 ] - [ -0.0009904300000000, -0.0006418800000000, -0.0007091500000000 ] - [ 0.0007243600000000, -0.0003321900000000, 0.0003586800000000 ] - [ -0.0009444400000000, 0.0009183900000000, -0.0025403400000000 ] - [ 0.0012047000000000, -0.0002501000000000, 0.0011438300000000 ] - [ -0.0004996900000000, -0.0002263600000000, -0.0011315000000000 ] - [ 0.0007434500000000, -0.0003994400000000, 0.0006175100000000 ] - [ 0.0004855100000000, 0.0001000700000000, 0.0008052300000000 ] - [ 0.0041601200000000, -0.0116710300000000, 0.0157502900000000 ] - [ 0.0004328100000000, -0.0001210700000000, 0.0005301600000000 ] - 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