# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e62719a9-10f1-41cc-a579-da6fc1ab8c37/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 Li2BeSiO4 / Pc (7) / materials id 8070](https://mdr.nims.go.jp/datasets/03a9de3c-0ca8-4451-9d72-dbc35806d5ea) ## 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: "Pc" number: 7 Hall_symbol: "P -2yc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.695647430000000, 0.000000000000000, 0.000072420000000 ] # a - [ 0.000000000000000, 4.938159580000000, 0.000000000000000 ] # b - [ -4.695257940000000, 0.000000000000000, 6.089525240000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.498846560000000, 0.823679900000000, 0.500396070000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.498846560000000, 0.176320100000000, 0.000396070000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.751235550000000, 0.665503950000000, 0.252980080000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.751235550000000, 0.334496050000000, 0.752980080000000 ] mass: 6.941000 - symbol: Be # 5 coordinates: [ 0.260044290000000, 0.679123780000000, 0.751553880000000 ] mass: 9.012182 - symbol: Be # 6 coordinates: [ 0.260044290000000, 0.320876220000000, 0.251553880000000 ] mass: 9.012182 - symbol: O # 7 coordinates: [ 0.328726190000000, 0.800850430000000, 0.972467790000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.637615150000000, 0.300741180000000, 0.282129600000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.950446860000000, 0.140585830000000, 0.033042010000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.328726190000000, 0.199149570000000, 0.472467790000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.950446860000000, 0.859414170000000, 0.533042010000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.136684720000000, 0.642029030000000, 0.219682740000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.136684720000000, 0.357970970000000, 0.719682740000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.637615150000000, 0.699258820000000, 0.782129600000000 ] mass: 15.999400 - symbol: Si # 15 coordinates: [ 0.011400700000000, 0.821027910000000, 0.002747830000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.011400700000000, 0.178972090000000, 0.502747830000000 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ 0.212960645679297, 0.000000000000000, 0.164200840480176 ] # a* - [ 0.000000000000000, 0.202504593826836, 0.000000000000000 ] # b* - [ -0.000002532645708, 0.000000000000000, 0.164214461581759 ] # c*unit_cell: lattice: - [ 4.695647430000000, 0.000000000000000, 0.000072420000000 ] # a - [ 0.000000000000000, 4.938159580000000, 0.000000000000000 ] # b - [ -4.695257940000000, 0.000000000000000, 6.089525240000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.498846560000000, 0.823679900000000, 0.500396070000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.498846560000000, 0.176320100000000, 0.000396070000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.751235550000000, 0.665503950000000, 0.252980080000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.751235550000000, 0.334496050000000, 0.752980080000000 ] mass: 6.941000 reduced_to: 4 - symbol: Be # 5 coordinates: [ 0.260044290000000, 0.679123780000000, 0.751553880000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 6 coordinates: [ 0.260044290000000, 0.320876220000000, 0.251553880000000 ] mass: 9.012182 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.328726190000000, 0.800850430000000, 0.972467790000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.637615150000000, 0.300741180000000, 0.282129600000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.950446860000000, 0.140585830000000, 0.033042010000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.328726190000000, 0.199149570000000, 0.472467790000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.950446860000000, 0.859414170000000, 0.533042010000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.136684720000000, 0.642029030000000, 0.219682740000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.136684720000000, 0.357970970000000, 0.719682740000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.637615150000000, 0.699258820000000, 0.782129600000000 ] mass: 15.999400 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.011400700000000, 0.821027910000000, 0.002747830000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.011400700000000, 0.178972090000000, 0.502747830000000 ] mass: 28.085500 reduced_to: 16supercell: lattice: - [ 9.391294860000000, 0.000000000000000, 0.000144840000000 ] # a - [ 0.000000000000000, 9.876319160000000, 0.000000000000000 ] # b - [ -9.390515880000001, 0.000000000000000, 12.179050480000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.249423280000000, 0.411839950000000, 0.250198035000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.749423280000000, 0.411839950000000, 0.250198035000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.249423280000000, 0.911839950000000, 0.250198035000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.749423280000000, 0.911839950000000, 0.250198035000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.249423280000000, 0.411839950000000, 0.750198035000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.749423280000000, 0.411839950000000, 0.750198035000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.249423280000000, 0.911839950000000, 0.750198035000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.749423280000000, 0.911839950000000, 0.750198035000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.249423280000000, 0.088160050000000, 0.000198035000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.749423280000000, 0.088160050000000, 0.000198035000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.249423280000000, 0.588160050000000, 0.000198035000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.749423280000000, 0.588160050000000, 0.000198035000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.249423280000000, 0.088160050000000, 0.500198035000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.749423280000000, 0.088160050000000, 0.500198035000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 15 coordinates: [ 0.249423280000000, 0.588160050000000, 0.500198035000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.749423280000000, 0.588160050000000, 0.500198035000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 17 coordinates: [ 0.375617775000000, 0.332751975000000, 0.126490040000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.875617775000000, 0.332751975000000, 0.126490040000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.375617775000000, 0.832751975000000, 0.126490040000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.875617775000000, 0.832751975000000, 0.126490040000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.375617775000000, 0.332751975000000, 0.626490040000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 22 coordinates: [ 0.875617775000000, 0.332751975000000, 0.626490040000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 23 coordinates: [ 0.375617775000000, 0.832751975000000, 0.626490040000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 24 coordinates: [ 0.875617775000000, 0.832751975000000, 0.626490040000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 25 coordinates: [ 0.375617775000000, 0.167248025000000, 0.376490040000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.875617775000000, 0.167248025000000, 0.376490040000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.375617775000000, 0.667248025000000, 0.376490040000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.875617775000000, 0.667248025000000, 0.376490040000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.375617775000000, 0.167248025000000, 0.876490040000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 30 coordinates: [ 0.875617775000000, 0.167248025000000, 0.876490040000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 31 coordinates: [ 0.375617775000000, 0.667248025000000, 0.876490040000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 32 coordinates: [ 0.875617775000000, 0.667248025000000, 0.876490040000000 ] mass: 6.941000 reduced_to: 25 - symbol: Be # 33 coordinates: [ 0.130022145000000, 0.339561890000000, 0.375776940000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 34 coordinates: [ 0.630022145000000, 0.339561890000000, 0.375776940000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 35 coordinates: [ 0.130022145000000, 0.839561890000000, 0.375776940000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 36 coordinates: [ 0.630022145000000, 0.839561890000000, 0.375776940000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 37 coordinates: [ 0.130022145000000, 0.339561890000000, 0.875776940000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 38 coordinates: [ 0.630022145000000, 0.339561890000000, 0.875776940000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 39 coordinates: [ 0.130022145000000, 0.839561890000000, 0.875776940000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 40 coordinates: [ 0.630022145000000, 0.839561890000000, 0.875776940000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 41 coordinates: [ 0.130022145000000, 0.160438110000000, 0.125776940000000 ] mass: 9.012182 reduced_to: 41 - symbol: Be # 42 coordinates: [ 0.630022145000000, 0.160438110000000, 0.125776940000000 ] mass: 9.012182 reduced_to: 41 - symbol: Be # 43 coordinates: [ 0.130022145000000, 0.660438110000000, 0.125776940000000 ] mass: 9.012182 reduced_to: 41 - symbol: Be # 44 coordinates: [ 0.630022145000000, 0.660438110000000, 0.125776940000000 ] mass: 9.012182 reduced_to: 41 - symbol: Be # 45 coordinates: [ 0.130022145000000, 0.160438110000000, 0.625776940000000 ] mass: 9.012182 reduced_to: 41 - symbol: Be # 46 coordinates: [ 0.630022145000000, 0.160438110000000, 0.625776940000000 ] mass: 9.012182 reduced_to: 41 - symbol: Be # 47 coordinates: [ 0.130022145000000, 0.660438110000000, 0.625776940000000 ] mass: 9.012182 reduced_to: 41 - symbol: Be # 48 coordinates: [ 0.630022145000000, 0.660438110000000, 0.625776940000000 ] mass: 9.012182 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.164363095000000, 0.400425215000000, 0.486233895000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.664363095000000, 0.400425215000000, 0.486233895000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.164363095000000, 0.900425215000000, 0.486233895000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.664363095000000, 0.900425215000000, 0.486233895000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.164363095000000, 0.400425215000000, 0.986233895000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.664363095000000, 0.400425215000000, 0.986233895000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.164363095000000, 0.900425215000000, 0.986233895000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.664363095000000, 0.900425215000000, 0.986233895000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.318807575000000, 0.150370590000000, 0.141064800000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.818807575000000, 0.150370590000000, 0.141064800000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.318807575000000, 0.650370590000000, 0.141064800000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.818807575000000, 0.650370590000000, 0.141064800000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.318807575000000, 0.150370590000000, 0.641064800000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 62 coordinates: [ 0.818807575000000, 0.150370590000000, 0.641064800000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.318807575000000, 0.650370590000000, 0.641064800000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.818807575000000, 0.650370590000000, 0.641064800000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 65 coordinates: [ 0.475223430000000, 0.070292915000000, 0.016521005000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.975223430000000, 0.070292915000000, 0.016521005000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.475223430000000, 0.570292915000000, 0.016521005000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.975223430000000, 0.570292915000000, 0.016521005000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.475223430000000, 0.070292915000000, 0.516521005000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.975223430000000, 0.070292915000000, 0.516521005000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.475223430000000, 0.570292915000000, 0.516521005000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.975223430000000, 0.570292915000000, 0.516521005000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.164363095000000, 0.099574785000000, 0.236233895000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.664363095000000, 0.099574785000000, 0.236233895000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.164363095000000, 0.599574785000000, 0.236233895000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.664363095000000, 0.599574785000000, 0.236233895000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.164363095000000, 0.099574785000000, 0.736233895000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.664363095000000, 0.099574785000000, 0.736233895000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.164363095000000, 0.599574785000000, 0.736233895000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.664363095000000, 0.599574785000000, 0.736233895000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.475223430000000, 0.429707085000000, 0.266521005000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.975223430000000, 0.429707085000000, 0.266521005000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.475223430000000, 0.929707085000000, 0.266521005000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.975223430000000, 0.929707085000000, 0.266521005000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.475223430000000, 0.429707085000000, 0.766521005000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.975223430000000, 0.429707085000000, 0.766521005000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.475223430000000, 0.929707085000000, 0.766521005000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.975223430000000, 0.929707085000000, 0.766521005000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.068342360000000, 0.321014515000000, 0.109841370000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.568342360000000, 0.321014515000000, 0.109841370000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.068342360000000, 0.821014515000000, 0.109841370000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.568342360000000, 0.821014515000000, 0.109841370000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.068342360000000, 0.321014515000000, 0.609841370000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.568342360000000, 0.321014515000000, 0.609841370000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.068342360000000, 0.821014515000000, 0.609841370000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.568342360000000, 0.821014515000000, 0.609841370000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.068342360000000, 0.178985485000000, 0.359841370000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.568342360000000, 0.178985485000000, 0.359841370000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.068342360000000, 0.678985485000000, 0.359841370000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.568342360000000, 0.678985485000000, 0.359841370000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.068342360000000, 0.178985485000000, 0.859841370000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.568342360000000, 0.178985485000000, 0.859841370000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.068342360000000, 0.678985485000000, 0.859841370000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.568342360000000, 0.678985485000000, 0.859841370000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.318807575000000, 0.349629410000000, 0.391064800000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.818807575000000, 0.349629410000000, 0.391064800000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.318807575000000, 0.849629410000000, 0.391064800000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.818807575000000, 0.849629410000000, 0.391064800000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.318807575000000, 0.349629410000000, 0.891064800000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.818807575000000, 0.349629410000000, 0.891064800000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.318807575000000, 0.849629410000000, 0.891064800000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.818807575000000, 0.849629410000000, 0.891064800000000 ] mass: 15.999400 reduced_to: 105 - symbol: Si # 113 coordinates: [ 0.005700350000000, 0.410513955000000, 0.001373915000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 114 coordinates: [ 0.505700350000000, 0.410513955000000, 0.001373915000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 115 coordinates: [ 0.005700350000000, 0.910513955000000, 0.001373915000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 116 coordinates: [ 0.505700350000000, 0.910513955000000, 0.001373915000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 117 coordinates: [ 0.005700350000000, 0.410513955000000, 0.501373915000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 118 coordinates: [ 0.505700350000000, 0.410513955000000, 0.501373915000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 119 coordinates: [ 0.005700350000000, 0.910513955000000, 0.501373915000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 120 coordinates: [ 0.505700350000000, 0.910513955000000, 0.501373915000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 121 coordinates: [ 0.005700350000000, 0.089486045000000, 0.251373915000000 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 122 coordinates: [ 0.505700350000000, 0.089486045000000, 0.251373915000000 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 123 coordinates: [ 0.005700350000000, 0.589486045000000, 0.251373915000000 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 124 coordinates: [ 0.505700350000000, 0.589486045000000, 0.251373915000000 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 125 coordinates: [ 0.005700350000000, 0.089486045000000, 0.751373915000000 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 126 coordinates: [ 0.505700350000000, 0.089486045000000, 0.751373915000000 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 127 coordinates: [ 0.005700350000000, 0.589486045000000, 0.751373915000000 ] mass: 28.085500 reduced_to: 121 - symbol: Si # 128 coordinates: [ 0.505700350000000, 0.589486045000000, 0.751373915000000 ] mass: 28.085500 reduced_to: 121born_effective_charge:- # 1 (Li) - [ 1.059174150000000, -0.048338540000000, -0.001247940000000 ] - [ -0.005936490000000, 0.979043480000000, 0.004433500000000 ] - [ -0.005970330000000, -0.002676200000000, 1.068716520000000 ]- # 2 (Li) - [ 1.059174150000000, 0.048338540000000, -0.001247940000000 ] - [ 0.005936490000000, 0.979043480000000, -0.004433500000000 ] - [ -0.005970330000000, 0.002676200000000, 1.068716520000000 ]- # 3 (Li) - [ 1.047464630000000, -0.006785360000000, 0.034657140000000 ] - [ 0.015247090000000, 1.022363370000000, 0.024804450000000 ] - [ -0.021828680000000, -0.029482530000000, 1.003537480000000 ]- # 4 (Li) - [ 1.047464630000000, 0.006785360000000, 0.034657140000000 ] - [ -0.015247090000000, 1.022363370000000, -0.024804450000000 ] - [ -0.021828680000000, 0.029482530000000, 1.003537480000000 ]- # 5 (Be) - [ 1.855561810000000, -0.070597760000000, -0.144754310000000 ] - [ 0.033152210000000, 1.944226710000000, -0.109520490000000 ] - [ 0.147428280000000, 0.142107290000000, 1.788532550000000 ]- # 6 (Be) - [ 1.855561810000000, 0.070597760000000, -0.144754310000000 ] - [ -0.033152210000000, 1.944226710000000, 0.109520490000000 ] - [ 0.147428280000000, -0.142107290000000, 1.788532550000000 ]- # 7 (O) - [ -2.175950630000000, 0.110712600000000, 0.292242360000000 ] - [ 0.091976230000000, -1.352834940000000, -0.071279950000000 ] - [ 0.278838370000000, -0.153334460000000, -1.627642100000000 ]- # 8 (O) - [ -1.955799890000000, 0.124145250000000, -0.347474110000000 ] - [ 0.123583740000000, -1.413969380000000, 0.133608480000000 ] - [ -0.364582970000000, 0.230688570000000, -1.771545870000000 ]- # 9 (O) - [ -1.437475970000000, 0.071778580000000, -0.051490610000000 ] - [ 0.097677020000000, -2.106025220000000, -0.301942500000000 ] - [ -0.075951040000000, -0.295679090000000, -1.621161310000000 ]- # 10 (O) - [ -2.175950630000000, -0.110712600000000, 0.292242360000000 ] - [ -0.091976230000000, -1.352834940000000, 0.071279950000000 ] - [ 0.278838370000000, 0.153334460000000, -1.627642100000000 ]- # 11 (O) - [ -1.437475970000000, -0.071778580000000, -0.051490610000000 ] - [ -0.097677020000000, -2.106025220000000, 0.301942500000000 ] - [ -0.075951040000000, 0.295679090000000, -1.621161310000000 ]- # 12 (O) - [ -1.432906840000000, -0.006667950000000, 0.126780690000000 ] - [ 0.018705270000000, -2.002221850000000, 0.360905740000000 ] - [ 0.125632770000000, 0.407429290000000, -1.759389290000000 ]- # 13 (O) - [ -1.432906840000000, 0.006667950000000, 0.126780690000000 ] - [ -0.018705270000000, -2.002221850000000, -0.360905740000000 ] - [ 0.125632770000000, -0.407429290000000, -1.759389290000000 ]- # 14 (O) - [ -1.955799890000000, -0.124145250000000, -0.347474110000000 ] - [ -0.123583740000000, -1.413969380000000, -0.133608480000000 ] - [ -0.364582970000000, -0.230688570000000, -1.771545870000000 ]- # 15 (Si) - [ 3.039932720000000, 0.038013810000000, 0.091286770000000 ] - [ -0.012698010000000, 2.929417810000000, -0.079517150000000 ] - [ -0.083566400000000, 0.110498610000000, 2.918952040000000 ]- # 16 (Si) - [ 3.039932720000000, -0.038013810000000, 0.091286770000000 ] - [ 0.012698010000000, 2.929417810000000, 0.079517150000000 ] - [ -0.083566400000000, -0.110498610000000, 2.918952040000000 ]dielectric_constant: - [ 2.856639950000000, 0.000000000000000, 0.004918750000000 ] - [ 0.000000000000000, 2.834777410000000, 0.000000000000000 ] - [ 0.004916870000000, 0.000000000000000, 2.794583650000000 ]displacements:- atom: 1 displacement: [ 0.0099999999988107, 0.0000000000000000, 0.0000001542279336 ] forces: - [ -0.0443137900000000, -0.0007433500000000, 0.0020488600000000 ] - [ 0.0033520400000000, -0.0000077000000000, 0.0001433400000000 ] - [ -0.0006586100000000, -0.0000999400000000, 0.0000075400000000 ] - 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