# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d8b4e22c-c3c5-469a-ab17-34015d8402e2/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 Li3InO3 / P-31c (163) / materials id 27417](https://mdr.nims.go.jp/datasets/4951cca9-8056-4fee-a1fe-da86dbe771fc) ## 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: "P-31c" number: 163 Hall_symbol: "-P 3 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.629983790000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.814991900000000, 4.875708990000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.267331710000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.054641440000000, 0.371656650000000, 0.070600550000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.317015220000000, 0.945358560000000, 0.070600550000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.628343350000000, 0.682984780000000, 0.070600550000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.628343350000000, 0.945358560000000, 0.429399450000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.054641440000000, 0.682984780000000, 0.429399450000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.317015220000000, 0.371656650000000, 0.429399450000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.945358560000000, 0.628343350000000, 0.929399450000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.682984780000000, 0.054641440000000, 0.929399450000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.371656650000000, 0.317015220000000, 0.929399450000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.371656650000000, 0.054641440000000, 0.570600550000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.945358560000000, 0.317015220000000, 0.570600550000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.682984780000000, 0.628343350000000, 0.570600550000000 ] mass: 6.941000 - symbol: O # 13 coordinates: [ 0.958906300000000, 0.296775880000000, 0.377857100000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.337869570000000, 0.041093700000000, 0.377857100000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.703224120000000, 0.662130430000000, 0.377857100000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.703224120000000, 0.041093700000000, 0.122142900000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.958906300000000, 0.662130430000000, 0.122142900000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.337869570000000, 0.296775880000000, 0.122142900000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.041093700000000, 0.703224120000000, 0.622142900000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.662130430000000, 0.958906300000000, 0.622142900000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.296775880000000, 0.337869570000000, 0.622142900000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.296775880000000, 0.958906300000000, 0.877857100000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.041093700000000, 0.337869570000000, 0.877857100000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.662130430000000, 0.703224120000000, 0.877857100000000 ] mass: 15.999400 - symbol: In # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 114.818000 - symbol: In # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 114.818000 - symbol: In # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 114.818000 - symbol: In # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 114.818000 reciprocal_lattice: # without 2pi - [ 0.177620404836015, 0.102549188623356, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.205098376882415, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.097396288368285 ] # c*unit_cell: lattice: - [ 5.629983790000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.814991900000000, 4.875708990000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.267331710000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.054641440000000, 0.371656650000000, 0.070600550000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.317015220000000, 0.945358560000000, 0.070600550000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.628343350000000, 0.682984780000000, 0.070600550000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.628343350000000, 0.945358560000000, 0.429399450000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.054641440000000, 0.682984780000000, 0.429399450000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.317015220000000, 0.371656650000000, 0.429399450000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.945358560000000, 0.628343350000000, 0.929399450000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.682984780000000, 0.054641440000000, 0.929399450000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.371656650000000, 0.317015220000000, 0.929399450000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.371656650000000, 0.054641440000000, 0.570600550000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.945358560000000, 0.317015220000000, 0.570600550000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.682984780000000, 0.628343350000000, 0.570600550000000 ] mass: 6.941000 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.958906300000000, 0.296775880000000, 0.377857100000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.337869570000000, 0.041093700000000, 0.377857100000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.703224120000000, 0.662130430000000, 0.377857100000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.703224120000000, 0.041093700000000, 0.122142900000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.958906300000000, 0.662130430000000, 0.122142900000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.337869570000000, 0.296775880000000, 0.122142900000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.041093700000000, 0.703224120000000, 0.622142900000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.662130430000000, 0.958906300000000, 0.622142900000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.296775880000000, 0.337869570000000, 0.622142900000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.296775880000000, 0.958906300000000, 0.877857100000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.041093700000000, 0.337869570000000, 0.877857100000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.662130430000000, 0.703224120000000, 0.877857100000000 ] mass: 15.999400 reduced_to: 24 - symbol: In # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 26 - symbol: In # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 27 - symbol: In # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 28supercell: lattice: - [ 11.259967580000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.629983800000000, 9.751417979999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.267331710000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.027320720000000, 0.185828325000000, 0.070600550000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.527320720000000, 0.185828325000000, 0.070600550000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.027320720000000, 0.685828325000000, 0.070600550000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.527320720000000, 0.685828325000000, 0.070600550000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.158507610000000, 0.472679280000000, 0.070600550000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.658507610000000, 0.472679280000000, 0.070600550000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.158507610000000, 0.972679280000000, 0.070600550000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.658507610000000, 0.972679280000000, 0.070600550000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.314171675000000, 0.341492390000000, 0.070600550000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.814171675000000, 0.341492390000000, 0.070600550000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.314171675000000, 0.841492390000000, 0.070600550000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.814171675000000, 0.841492390000000, 0.070600550000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.314171675000000, 0.472679280000000, 0.429399450000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.814171675000000, 0.472679280000000, 0.429399450000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.314171675000000, 0.972679280000000, 0.429399450000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.814171675000000, 0.972679280000000, 0.429399450000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.027320720000000, 0.341492390000000, 0.429399450000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.527320720000000, 0.341492390000000, 0.429399450000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.027320720000000, 0.841492390000000, 0.429399450000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.527320720000000, 0.841492390000000, 0.429399450000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.158507610000000, 0.185828325000000, 0.429399450000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.658507610000000, 0.185828325000000, 0.429399450000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.158507610000000, 0.685828325000000, 0.429399450000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 24 coordinates: [ 0.658507610000000, 0.685828325000000, 0.429399450000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 25 coordinates: [ 0.472679280000000, 0.314171675000000, 0.929399450000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.972679280000000, 0.314171675000000, 0.929399450000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.472679280000000, 0.814171675000000, 0.929399450000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.972679280000000, 0.814171675000000, 0.929399450000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.341492390000000, 0.027320720000000, 0.929399450000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.841492390000000, 0.027320720000000, 0.929399450000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 31 coordinates: [ 0.341492390000000, 0.527320720000000, 0.929399450000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 32 coordinates: [ 0.841492390000000, 0.527320720000000, 0.929399450000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 33 coordinates: [ 0.185828325000000, 0.158507610000000, 0.929399450000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.685828325000000, 0.158507610000000, 0.929399450000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 35 coordinates: [ 0.185828325000000, 0.658507610000000, 0.929399450000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 36 coordinates: [ 0.685828325000000, 0.658507610000000, 0.929399450000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 37 coordinates: [ 0.185828325000000, 0.027320720000000, 0.570600550000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.685828325000000, 0.027320720000000, 0.570600550000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.185828325000000, 0.527320720000000, 0.570600550000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 40 coordinates: [ 0.685828325000000, 0.527320720000000, 0.570600550000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 41 coordinates: [ 0.472679280000000, 0.158507610000000, 0.570600550000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 42 coordinates: [ 0.972679280000000, 0.158507610000000, 0.570600550000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 43 coordinates: [ 0.472679280000000, 0.658507610000000, 0.570600550000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 44 coordinates: [ 0.972679280000000, 0.658507610000000, 0.570600550000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 45 coordinates: [ 0.341492390000000, 0.314171675000000, 0.570600550000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 46 coordinates: [ 0.841492390000000, 0.314171675000000, 0.570600550000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 47 coordinates: [ 0.341492390000000, 0.814171675000000, 0.570600550000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 48 coordinates: [ 0.841492390000000, 0.814171675000000, 0.570600550000000 ] mass: 6.941000 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.479453150000000, 0.148387940000000, 0.377857100000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.979453150000000, 0.148387940000000, 0.377857100000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.479453150000000, 0.648387940000000, 0.377857100000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.979453150000000, 0.648387940000000, 0.377857100000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.168934785000000, 0.020546850000000, 0.377857100000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.668934785000000, 0.020546850000000, 0.377857100000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.168934785000000, 0.520546850000000, 0.377857100000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.668934785000000, 0.520546850000000, 0.377857100000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.351612060000000, 0.331065215000000, 0.377857100000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.851612060000000, 0.331065215000000, 0.377857100000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.351612060000000, 0.831065215000000, 0.377857100000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.851612060000000, 0.831065215000000, 0.377857100000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.351612060000000, 0.020546850000000, 0.122142900000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.851612060000000, 0.020546850000000, 0.122142900000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.351612060000000, 0.520546850000000, 0.122142900000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.851612060000000, 0.520546850000000, 0.122142900000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.479453150000000, 0.331065215000000, 0.122142900000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.979453150000000, 0.331065215000000, 0.122142900000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.479453150000000, 0.831065215000000, 0.122142900000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.979453150000000, 0.831065215000000, 0.122142900000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.168934785000000, 0.148387940000000, 0.122142900000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.668934785000000, 0.148387940000000, 0.122142900000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.168934785000000, 0.648387940000000, 0.122142900000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.668934785000000, 0.648387940000000, 0.122142900000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.020546850000000, 0.351612060000000, 0.622142900000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.520546850000000, 0.351612060000000, 0.622142900000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.020546850000000, 0.851612060000000, 0.622142900000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.520546850000000, 0.851612060000000, 0.622142900000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.331065215000000, 0.479453150000000, 0.622142900000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.831065215000000, 0.479453150000000, 0.622142900000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.331065215000000, 0.979453150000000, 0.622142900000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.831065215000000, 0.979453150000000, 0.622142900000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.148387940000000, 0.168934785000000, 0.622142900000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.648387940000000, 0.168934785000000, 0.622142900000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.148387940000000, 0.668934785000000, 0.622142900000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.648387940000000, 0.668934785000000, 0.622142900000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.148387940000000, 0.479453150000000, 0.877857100000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.648387940000000, 0.479453150000000, 0.877857100000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.148387940000000, 0.979453150000000, 0.877857100000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.648387940000000, 0.979453150000000, 0.877857100000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.020546850000000, 0.168934785000000, 0.877857100000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.520546850000000, 0.168934785000000, 0.877857100000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.020546850000000, 0.668934785000000, 0.877857100000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.520546850000000, 0.668934785000000, 0.877857100000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.331065215000000, 0.351612060000000, 0.877857100000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.831065215000000, 0.351612060000000, 0.877857100000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.331065215000000, 0.851612060000000, 0.877857100000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.831065215000000, 0.851612060000000, 0.877857100000000 ] mass: 15.999400 reduced_to: 93 - symbol: In # 97 coordinates: [ 0.333333335000000, 0.166666665000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 98 coordinates: [ 0.833333335000000, 0.166666665000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 99 coordinates: [ 0.333333335000000, 0.666666665000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 100 coordinates: [ 0.833333335000000, 0.666666665000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 97 - symbol: In # 101 coordinates: [ 0.166666665000000, 0.333333335000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 101 - symbol: In # 102 coordinates: [ 0.666666665000000, 0.333333335000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 101 - symbol: In # 103 coordinates: [ 0.166666665000000, 0.833333335000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 101 - symbol: In # 104 coordinates: [ 0.666666665000000, 0.833333335000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 101 - symbol: In # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 105 - symbol: In # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 105 - symbol: In # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 105 - symbol: In # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 105 - symbol: In # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 109 - symbol: In # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 109 - symbol: In # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 109 - symbol: In # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 109born_effective_charge:- # 1 (Li) - [ 0.998046030000000, -0.104293410000000, -0.094251130000000 ] - [ -0.109103640000000, 0.891979430000000, -0.038996840000000 ] - [ -0.050102280000000, -0.039366170000000, 1.101203020000000 ]- # 2 (Li) - [ 1.010899713194751, 0.101682562748915, 0.013353310941994 ] - [ 0.096872332355747, 0.879125746805250, 0.101122292797631 ] - [ -0.009040963279473, 0.063072932346670, 1.101203020000000 ]- # 3 (Li) - [ 0.826092446797850, 0.009826192747573, 0.080897819058006 ] - [ 0.005015962162461, 1.063933013202150, -0.062125452797631 ] - [ 0.059143243279474, -0.023706762346670, 1.101203020000000 ]- # 4 (Li) - [ 1.010899713403300, -0.101682562748915, 0.013353310941994 ] - [ -0.096872332085481, 0.879125746596700, -0.101122292770244 ] - 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