# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f2b0fa2b-2ff2-4233-b5d4-c3a0efb933cb/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 Li8SiO6 / P6_3cm (185) / materials id 28549](https://mdr.nims.go.jp/datasets/c052b726-3a91-48d9-a370-b591d3c863b2) ## 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: "P6_3cm" number: 185 Hall_symbol: "P 6c -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.390019770000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.695009890000000, 4.667894050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.599766510000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.692926450000000, 0.729807770000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.692926450000000, 0.692926450000000, 0.229807770000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.588478770000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.088478770000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.088478770000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.588478770000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.395165320000000, 0.395165320000000, 0.371103920000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.395165320000000, 0.000000000000000, 0.871103920000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.395165320000000, 0.871103920000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.604834680000000, 0.371103920000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.604834680000000, 0.000000000000000, 0.371103920000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.604834680000000, 0.604834680000000, 0.871103920000000 ] mass: 6.941000 - symbol: Li # 13 coordinates: [ 0.307073550000000, 0.307073550000000, 0.729807770000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.692926450000000, 0.000000000000000, 0.729807770000000 ] mass: 6.941000 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.307073550000000, 0.229807770000000 ] mass: 6.941000 - symbol: Li # 16 coordinates: [ 0.307073550000000, 0.000000000000000, 0.229807770000000 ] mass: 6.941000 - symbol: O # 17 coordinates: [ 0.000000000000000, 0.709674460000000, 0.547062190000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.709674460000000, 0.000000000000000, 0.547062190000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.842274540000000 ] mass: 15.999400 - 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symbol: Si # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000351160000000 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ 0.185528076458243, 0.107114685031817, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.214229369666177, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.094341700739972 ] # c*unit_cell: lattice: - [ 5.390019770000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.695009890000000, 4.667894050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.599766510000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.692926450000000, 0.729807770000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.692926450000000, 0.692926450000000, 0.229807770000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.588478770000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.088478770000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.088478770000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.588478770000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.395165320000000, 0.395165320000000, 0.371103920000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.395165320000000, 0.000000000000000, 0.871103920000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.395165320000000, 0.871103920000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.604834680000000, 0.371103920000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.604834680000000, 0.000000000000000, 0.371103920000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.604834680000000, 0.604834680000000, 0.871103920000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.307073550000000, 0.307073550000000, 0.729807770000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.692926450000000, 0.000000000000000, 0.729807770000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.307073550000000, 0.229807770000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.307073550000000, 0.000000000000000, 0.229807770000000 ] mass: 6.941000 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.000000000000000, 0.709674460000000, 0.547062190000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.709674460000000, 0.000000000000000, 0.547062190000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.842274540000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.342274540000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.780097570000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.280097570000000 ] mass: 15.999400 reduced_to: 22 - 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[ -5.390019780000000, 9.335788100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.599766510000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.346463225000000, 0.729807770000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.346463225000000, 0.729807770000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.846463225000000, 0.729807770000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.846463225000000, 0.729807770000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.346463225000000, 0.346463225000000, 0.229807770000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.846463225000000, 0.346463225000000, 0.229807770000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.346463225000000, 0.846463225000000, 0.229807770000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.846463225000000, 0.846463225000000, 0.229807770000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.588478770000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.588478770000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.588478770000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.588478770000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.088478770000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.088478770000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.088478770000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.088478770000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.166666665000000, 0.333333335000000, 0.088478770000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.666666665000000, 0.333333335000000, 0.088478770000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.166666665000000, 0.833333335000000, 0.088478770000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.666666665000000, 0.833333335000000, 0.088478770000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.333333335000000, 0.166666665000000, 0.588478770000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.833333335000000, 0.166666665000000, 0.588478770000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.333333335000000, 0.666666665000000, 0.588478770000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 24 coordinates: [ 0.833333335000000, 0.666666665000000, 0.588478770000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 25 coordinates: [ 0.197582660000000, 0.197582660000000, 0.371103920000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.697582660000000, 0.197582660000000, 0.371103920000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.197582660000000, 0.697582660000000, 0.371103920000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.697582660000000, 0.697582660000000, 0.371103920000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.197582660000000, 0.000000000000000, 0.871103920000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.697582660000000, 0.000000000000000, 0.871103920000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 31 coordinates: [ 0.197582660000000, 0.500000000000000, 0.871103920000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 32 coordinates: [ 0.697582660000000, 0.500000000000000, 0.871103920000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 33 coordinates: [ 0.000000000000000, 0.197582660000000, 0.871103920000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.500000000000000, 0.197582660000000, 0.871103920000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 35 coordinates: [ 0.000000000000000, 0.697582660000000, 0.871103920000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 36 coordinates: [ 0.500000000000000, 0.697582660000000, 0.871103920000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 37 coordinates: [ 0.000000000000000, 0.302417340000000, 0.371103920000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.500000000000000, 0.302417340000000, 0.371103920000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.000000000000000, 0.802417340000000, 0.371103920000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 40 coordinates: [ 0.500000000000000, 0.802417340000000, 0.371103920000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 41 coordinates: [ 0.302417340000000, 0.000000000000000, 0.371103920000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 42 coordinates: [ 0.802417340000000, 0.000000000000000, 0.371103920000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 43 coordinates: [ 0.302417340000000, 0.500000000000000, 0.371103920000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 44 coordinates: [ 0.802417340000000, 0.500000000000000, 0.371103920000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 45 coordinates: [ 0.302417340000000, 0.302417340000000, 0.871103920000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 46 coordinates: [ 0.802417340000000, 0.302417340000000, 0.871103920000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 47 coordinates: [ 0.302417340000000, 0.802417340000000, 0.871103920000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 48 coordinates: [ 0.802417340000000, 0.802417340000000, 0.871103920000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 49 coordinates: [ 0.153536775000000, 0.153536775000000, 0.729807770000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 50 coordinates: [ 0.653536775000000, 0.153536775000000, 0.729807770000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 51 coordinates: [ 0.153536775000000, 0.653536775000000, 0.729807770000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 52 coordinates: [ 0.653536775000000, 0.653536775000000, 0.729807770000000 ] mass: 6.941000 reduced_to: 49 - symbol: Li # 53 coordinates: [ 0.346463225000000, 0.000000000000000, 0.729807770000000 ] mass: 6.941000 reduced_to: 53 - symbol: Li # 54 coordinates: [ 0.846463225000000, 0.000000000000000, 0.729807770000000 ] mass: 6.941000 reduced_to: 53 - symbol: Li # 55 coordinates: [ 0.346463225000000, 0.500000000000000, 0.729807770000000 ] mass: 6.941000 reduced_to: 53 - symbol: Li # 56 coordinates: [ 0.846463225000000, 0.500000000000000, 0.729807770000000 ] mass: 6.941000 reduced_to: 53 - symbol: Li # 57 coordinates: [ 0.000000000000000, 0.153536775000000, 0.229807770000000 ] mass: 6.941000 reduced_to: 57 - symbol: Li # 58 coordinates: [ 0.500000000000000, 0.153536775000000, 0.229807770000000 ] mass: 6.941000 reduced_to: 57 - symbol: Li # 59 coordinates: [ 0.000000000000000, 0.653536775000000, 0.229807770000000 ] mass: 6.941000 reduced_to: 57 - symbol: Li # 60 coordinates: [ 0.500000000000000, 0.653536775000000, 0.229807770000000 ] mass: 6.941000 reduced_to: 57 - symbol: Li # 61 coordinates: [ 0.153536775000000, 0.000000000000000, 0.229807770000000 ] mass: 6.941000 reduced_to: 61 - symbol: Li # 62 coordinates: [ 0.653536775000000, 0.000000000000000, 0.229807770000000 ] mass: 6.941000 reduced_to: 61 - symbol: Li # 63 coordinates: [ 0.153536775000000, 0.500000000000000, 0.229807770000000 ] mass: 6.941000 reduced_to: 61 - symbol: Li # 64 coordinates: [ 0.653536775000000, 0.500000000000000, 0.229807770000000 ] mass: 6.941000 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.000000000000000, 0.354837230000000, 0.547062190000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.500000000000000, 0.354837230000000, 0.547062190000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.000000000000000, 0.854837230000000, 0.547062190000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.500000000000000, 0.854837230000000, 0.547062190000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.354837230000000, 0.000000000000000, 0.547062190000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.854837230000000, 0.000000000000000, 0.547062190000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.354837230000000, 0.500000000000000, 0.547062190000000 ] mass: 15.999400 reduced_to: 69 - 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symbol: O # 99 coordinates: [ 0.145162770000000, 0.645162770000000, 0.547062190000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.645162770000000, 0.645162770000000, 0.547062190000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.145162770000000, 0.000000000000000, 0.047062190000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.645162770000000, 0.000000000000000, 0.047062190000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.145162770000000, 0.500000000000000, 0.047062190000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.645162770000000, 0.500000000000000, 0.047062190000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.000000000000000, 0.145162770000000, 0.047062190000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.500000000000000, 0.145162770000000, 0.047062190000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.000000000000000, 0.645162770000000, 0.047062190000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.500000000000000, 0.645162770000000, 0.047062190000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.333333335000000, 0.166666665000000, 0.780097570000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.833333335000000, 0.166666665000000, 0.780097570000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.333333335000000, 0.666666665000000, 0.780097570000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.833333335000000, 0.666666665000000, 0.780097570000000 ] mass: 15.999400 reduced_to: 109 - symbol: Si # 113 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500351160000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 114 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500351160000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 115 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500351160000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 116 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500351160000000 ] mass: 28.085500 reduced_to: 113 - symbol: Si # 117 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000351160000000 ] mass: 28.085500 reduced_to: 117 - symbol: Si # 118 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000351160000000 ] mass: 28.085500 reduced_to: 117 - symbol: Si # 119 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000351160000000 ] mass: 28.085500 reduced_to: 117 - symbol: Si # 120 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000351160000000 ] mass: 28.085500 reduced_to: 117born_effective_charge:- # 1 (Li) - [ 0.929062780000000, 0.009004350000000, 0.020705910000000 ] - [ 0.009004350000000, 0.918665450000000, -0.035863690000000 ] - [ -0.011168500000000, 0.019344410000000, 0.978174610000000 ]- # 2 (Li) - [ 0.929062778344566, -0.009004350964560, -0.020705911647826 ] - [ -0.009004350946970, 0.918665451655434, -0.035863689092986 ] - [ 0.011168500462680, 0.019344409708945, 0.978174610000000 ]- # 3 (Li) - [ 1.010486300000000, 0.071230430000000, 0.000000000000000 ] - [ -0.071230430000000, 1.010486300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.056358410000000 ]- # 4 (Li) - [ 1.010486299855426, 0.071230429986104, 0.000000000000000 ] - [ -0.071230430013896, 1.010486300144573, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.056358410000000 ]- # 5 (Li) - [ 1.010486300008023, -0.071230429986104, 0.000000000000000 ] - [ 0.071230430013896, 1.010486299991977, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.056358410000000 ]- # 6 (Li) - [ 1.010486300068275, -0.071230430118256, 0.000000000000000 ] - [ 0.071230429881744, 1.010486299931725, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.056358410000000 ]- # 7 (Li) - [ 0.913426490000000, 0.060007990000000, -0.047675680000000 ] - [ 0.060007990000000, 0.982717750000000, -0.082576700000000 ] - [ -0.042806820000000, -0.074143590000000, 0.848173070000000 ]- # 8 (Li) - [ 1.017363378770042, 0.000000000569479, -0.095351359951385 ] - [ 0.000000000850754, 0.878780861229957, -0.000000000074068 ] - [ -0.085613642476129, -0.000000001337889, 0.848173070000000 ]- # 9 (Li) - [ 0.913426491229957, -0.060007990768728, 0.047675679951385 ] - [ -0.060007990651504, 0.982717748770043, -0.082576699925932 ] - [ 0.042806822476129, -0.074143588662111, 0.848173070000000 ]- # 10 (Li) - [ 0.913426491229957, -0.060007990768728, -0.047675679951385 ] - [ -0.060007990651504, 0.982717748770043, 0.082576699925932 ] - [ -0.042806822476129, 0.074143588662111, 0.848173070000000 ]- # 11 (Li) - [ 1.017363378770042, 0.000000000569479, 0.095351359951385 ] - [ 0.000000000850754, 0.878780861229957, 0.000000000074068 ] - [ 0.085613642476129, 0.000000001337889, 0.848173070000000 ]- # 12 (Li) - [ 0.913426490000000, 0.060007990000000, 0.047675680000000 ] - [ 0.060007990000000, 0.982717750000000, 0.082576700000000 ] - [ 0.042806820000000, 0.074143590000000, 0.848173070000000 ]- # 13 (Li) - [ 0.929062778344566, -0.009004350964560, 0.020705911647826 ] - [ -0.009004350946970, 0.918665451655434, 0.035863689092986 ] - [ -0.011168500462680, -0.019344409708945, 0.978174610000000 ]- # 14 (Li) - [ 0.913466786655433, 0.000000000968073, -0.041411821647826 ] - [ 0.000000000943457, 0.934261443344566, 0.000000000907014 ] - [ 0.022337000462680, -0.000000000291055, 0.978174610000000 ]- # 15 (Li) - [ 0.929062780000000, 0.009004350000000, -0.020705910000000 ] - [ 0.009004350000000, 0.918665450000000, 0.035863690000000 ] - [ 0.011168500000000, -0.019344410000000, 0.978174610000000 ]- # 16 (Li) - [ 0.913466786655433, 0.000000000968073, 0.041411821647826 ] - [ 0.000000000943457, 0.934261443344566, -0.000000000907014 ] - [ -0.022337000462680, 0.000000000291055, 0.978174610000000 ]- # 17 (O) - [ -1.546790770000000, 0.292398590000000, -0.110736060000000 ] - [ 0.292398590000000, -1.884423580000000, 0.191800480000000 ] - [ -0.127469560000000, 0.220783750000000, -1.622958290000000 ]- # 18 (O) - [ -2.053239984470750, 0.000000000705246, 0.221472118321892 ] - [ -0.000000000094122, -1.377974365529250, 0.000000001206085 ] - [ 0.254939116031169, 0.000000002018328, -1.622958290000000 ]- # 19 (O) - [ -1.556127410000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.556127410000000, 0.000000000000000 ] - 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[ 0.127469556031169, 0.220783752018329, -1.622958290000000 ]- # 25 (O) - [ -1.546790770529249, -0.292398590591158, -0.110736058321892 ] - [ -0.292398590019967, -1.884423579470751, -0.191800481206085 ] - [ -0.127469556031169, -0.220783752018329, -1.622958290000000 ]- # 26 (O) - [ -2.053239984470750, 0.000000000705246, -0.221472118321892 ] - [ -0.000000000094122, -1.377974365529250, -0.000000001206085 ] - [ -0.254939116031169, -0.000000002018328, -1.622958290000000 ]- # 27 (O) - [ -1.546790770000000, 0.292398590000000, 0.110736060000000 ] - [ 0.292398590000000, -1.884423580000000, -0.191800480000000 ] - [ 0.127469560000000, -0.220783750000000, -1.622958290000000 ]- # 28 (O) - [ -1.825089844356829, 0.027857897546249, 0.000000000000000 ] - [ -0.027857892453751, -1.825089835643171, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.665107740000000 ]- # 29 (Si) - [ 2.716347340000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.716347340000000, 0.000000000000000 ] - 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