# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5c833d00-20bf-4b53-a494-d3c1a2cc1179/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 K2LiBO3 / C2 (5) / materials id 557632](https://mdr.nims.go.jp/datasets/cb0e381f-05ab-4bbf-9c39-b15b487b7f9d) ## 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: "C2" number: 5 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:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.373980240000000, -3.044771600000000, -0.011047440000000 ] # a - [ 4.373980240000000, 3.044771600000000, -0.011047440000000 ] # b - [ -1.606247000000000, 0.000000000000000, 7.193536260000000 ] # c points: - symbol: K # 1 coordinates: [ 0.507964560000000, 0.840607400000000, 0.177036530000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.835762680000000, 0.164237320000000, 0.000000000000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.002462320000000, 0.997537680000000, 0.500000000000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.159392600000000, 0.492035440000000, 0.822963470000000 ] mass: 39.098300 - symbol: Li # 5 coordinates: [ 0.458930350000000, 0.270560750000000, 0.531887120000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.729439250000000, 0.541069650000000, 0.468112880000000 ] mass: 6.941000 - symbol: B # 7 coordinates: [ 0.213766350000000, 0.490375790000000, 0.283914380000000 ] mass: 10.811000 - symbol: B # 8 coordinates: [ 0.509624210000000, 0.786233650000000, 0.716085620000000 ] mass: 10.811000 - symbol: O # 9 coordinates: [ 0.495816710000000, 0.370522670000000, 0.289044380000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.629477330000000, 0.504183290000000, 0.710955620000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.062072740000000, 0.675311340000000, 0.164673890000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.575642410000000, 0.906240150000000, 0.584692090000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.093759850000000, 0.424357590000000, 0.415307910000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.324688660000000, 0.937927260000000, 0.835326110000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.114376864055479, -0.164215930022469, 0.025539246362056 ] # a* - [ 0.114376864055479, 0.164215930022469, 0.025539246362056 ] # b* - [ 0.000351307478651, 0.000000000000000, 0.139092130826857 ] # c*unit_cell: lattice: - [ 8.747960480000000, 0.000000000000000, -0.022094880000000 ] # a - [ 0.000000000000000, 6.089543200000000, 0.000000000000000 ] # b - 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symbol: Li # 9 coordinates: [ 0.364745550000000, 0.905815200000000, 0.531887120000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.635254450000000, 0.905815200000000, 0.468112880000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.864745550000000, 0.405815200000000, 0.531887120000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.135254450000000, 0.405815200000000, 0.468112880000000 ] mass: 6.941000 reduced_to: 10 - symbol: B # 13 coordinates: [ 0.352071070000000, 0.138304720000000, 0.283914380000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 14 coordinates: [ 0.647928930000000, 0.138304720000000, 0.716085620000000 ] mass: 10.811000 reduced_to: 14 - symbol: B # 15 coordinates: [ 0.852071070000000, 0.638304720000000, 0.283914380000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 16 coordinates: [ 0.147928930000000, 0.638304720000000, 0.716085620000000 ] mass: 10.811000 reduced_to: 14 - symbol: O # 17 coordinates: [ 0.433169690000000, 0.937352980000000, 0.289044380000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.566830310000000, 0.937352980000000, 0.710955620000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.368692040000000, 0.306619300000000, 0.164673890000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.740941280000000, 0.165298870000000, 0.584692090000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.259058720000000, 0.165298870000000, 0.415307910000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.631307960000000, 0.306619300000000, 0.835326110000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.933169690000000, 0.437352980000000, 0.289044380000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.066830310000000, 0.437352980000000, 0.710955620000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 25 coordinates: [ 0.868692040000000, 0.806619300000000, 0.164673890000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 26 coordinates: [ 0.240941280000000, 0.665298870000000, 0.584692090000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 27 coordinates: [ 0.759058720000000, 0.665298870000000, 0.415307910000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 28 coordinates: [ 0.131307960000000, 0.806619300000000, 0.835326110000000 ] mass: 15.999400 reduced_to: 22supercell: lattice: - [ 8.747960480000000, 0.000000000000000, -0.022094880000000 ] # a - [ 0.000000000000000, 12.179086399999999, 0.000000000000000 ] # b - [ -3.212494000000000, 0.000000000000000, 14.387072520000000 ] # c points: - symbol: K # 1 coordinates: [ 0.674285980000000, 0.083160710000000, 0.088518265000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.674285980000000, 0.583160710000000, 0.088518265000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.674285980000000, 0.083160710000000, 0.588518265000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.674285980000000, 0.583160710000000, 0.588518265000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.500000000000000, 0.332118660000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.500000000000000, 0.832118660000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.500000000000000, 0.332118660000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 8 coordinates: [ 0.500000000000000, 0.832118660000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 9 coordinates: [ 0.500000000000000, 0.248768840000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.500000000000000, 0.748768840000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.500000000000000, 0.248768840000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.500000000000000, 0.748768840000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.325714020000000, 0.083160710000000, 0.411481735000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.325714020000000, 0.583160710000000, 0.411481735000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 15 coordinates: [ 0.325714020000000, 0.083160710000000, 0.911481735000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 16 coordinates: [ 0.325714020000000, 0.583160710000000, 0.911481735000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 17 coordinates: [ 0.174285980000000, 0.333160710000000, 0.088518265000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 18 coordinates: [ 0.174285980000000, 0.833160710000000, 0.088518265000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 19 coordinates: [ 0.174285980000000, 0.333160710000000, 0.588518265000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 20 coordinates: [ 0.174285980000000, 0.833160710000000, 0.588518265000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 21 coordinates: [ 0.000000000000000, 0.082118660000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 22 coordinates: [ 0.000000000000000, 0.582118660000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 23 coordinates: [ 0.000000000000000, 0.082118660000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 24 coordinates: [ 0.000000000000000, 0.582118660000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 25 coordinates: [ 0.000000000000000, 0.498768840000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 26 coordinates: [ 0.000000000000000, 0.998768840000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 27 coordinates: [ 0.000000000000000, 0.498768840000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 28 coordinates: [ 0.000000000000000, 0.998768840000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 29 coordinates: [ 0.825714020000000, 0.333160710000000, 0.411481735000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 30 coordinates: [ 0.825714020000000, 0.833160710000000, 0.411481735000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 31 coordinates: [ 0.825714020000000, 0.333160710000000, 0.911481735000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 32 coordinates: [ 0.825714020000000, 0.833160710000000, 0.911481735000000 ] mass: 39.098300 reduced_to: 13 - symbol: Li # 33 coordinates: [ 0.364745550000000, 0.452907600000000, 0.265943560000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.364745550000000, 0.952907600000000, 0.265943560000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 35 coordinates: [ 0.364745550000000, 0.452907600000000, 0.765943560000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 36 coordinates: [ 0.364745550000000, 0.952907600000000, 0.765943560000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 37 coordinates: [ 0.635254450000000, 0.452907600000000, 0.234056440000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.635254450000000, 0.952907600000000, 0.234056440000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.635254450000000, 0.452907600000000, 0.734056440000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 40 coordinates: [ 0.635254450000000, 0.952907600000000, 0.734056440000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 41 coordinates: [ 0.864745550000000, 0.202907600000000, 0.265943560000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 42 coordinates: [ 0.864745550000000, 0.702907600000000, 0.265943560000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 43 coordinates: [ 0.864745550000000, 0.202907600000000, 0.765943560000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 44 coordinates: [ 0.864745550000000, 0.702907600000000, 0.765943560000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 45 coordinates: [ 0.135254450000000, 0.202907600000000, 0.234056440000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 46 coordinates: [ 0.135254450000000, 0.702907600000000, 0.234056440000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 47 coordinates: [ 0.135254450000000, 0.202907600000000, 0.734056440000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 48 coordinates: [ 0.135254450000000, 0.702907600000000, 0.734056440000000 ] mass: 6.941000 reduced_to: 37 - symbol: B # 49 coordinates: [ 0.352071070000000, 0.069152360000000, 0.141957190000000 ] mass: 10.811000 reduced_to: 49 - symbol: B # 50 coordinates: [ 0.352071070000000, 0.569152360000000, 0.141957190000000 ] mass: 10.811000 reduced_to: 49 - symbol: B # 51 coordinates: [ 0.352071070000000, 0.069152360000000, 0.641957190000000 ] mass: 10.811000 reduced_to: 49 - symbol: B # 52 coordinates: [ 0.352071070000000, 0.569152360000000, 0.641957190000000 ] mass: 10.811000 reduced_to: 49 - symbol: B # 53 coordinates: [ 0.647928930000000, 0.069152360000000, 0.358042810000000 ] mass: 10.811000 reduced_to: 53 - symbol: B # 54 coordinates: [ 0.647928930000000, 0.569152360000000, 0.358042810000000 ] mass: 10.811000 reduced_to: 53 - symbol: B # 55 coordinates: [ 0.647928930000000, 0.069152360000000, 0.858042810000000 ] mass: 10.811000 reduced_to: 53 - symbol: B # 56 coordinates: [ 0.647928930000000, 0.569152360000000, 0.858042810000000 ] mass: 10.811000 reduced_to: 53 - symbol: B # 57 coordinates: [ 0.852071070000000, 0.319152360000000, 0.141957190000000 ] mass: 10.811000 reduced_to: 49 - symbol: B # 58 coordinates: [ 0.852071070000000, 0.819152360000000, 0.141957190000000 ] mass: 10.811000 reduced_to: 49 - symbol: B # 59 coordinates: [ 0.852071070000000, 0.319152360000000, 0.641957190000000 ] mass: 10.811000 reduced_to: 49 - symbol: B # 60 coordinates: [ 0.852071070000000, 0.819152360000000, 0.641957190000000 ] mass: 10.811000 reduced_to: 49 - symbol: B # 61 coordinates: [ 0.147928930000000, 0.319152360000000, 0.358042810000000 ] mass: 10.811000 reduced_to: 53 - symbol: B # 62 coordinates: [ 0.147928930000000, 0.819152360000000, 0.358042810000000 ] mass: 10.811000 reduced_to: 53 - symbol: B # 63 coordinates: [ 0.147928930000000, 0.319152360000000, 0.858042810000000 ] mass: 10.811000 reduced_to: 53 - symbol: B # 64 coordinates: [ 0.147928930000000, 0.819152360000000, 0.858042810000000 ] mass: 10.811000 reduced_to: 53 - symbol: O # 65 coordinates: [ 0.433169690000000, 0.468676490000000, 0.144522190000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.433169690000000, 0.968676490000000, 0.144522190000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.433169690000000, 0.468676490000000, 0.644522190000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.433169690000000, 0.968676490000000, 0.644522190000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.566830310000000, 0.468676490000000, 0.355477810000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.566830310000000, 0.968676490000000, 0.355477810000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.566830310000000, 0.468676490000000, 0.855477810000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.566830310000000, 0.968676490000000, 0.855477810000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.368692040000000, 0.153309650000000, 0.082336945000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.368692040000000, 0.653309650000000, 0.082336945000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.368692040000000, 0.153309650000000, 0.582336945000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.368692040000000, 0.653309650000000, 0.582336945000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.740941280000000, 0.082649435000000, 0.292346045000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.740941280000000, 0.582649435000000, 0.292346045000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.740941280000000, 0.082649435000000, 0.792346045000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.740941280000000, 0.582649435000000, 0.792346045000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.259058720000000, 0.082649435000000, 0.207653955000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.259058720000000, 0.582649435000000, 0.207653955000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.259058720000000, 0.082649435000000, 0.707653955000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.259058720000000, 0.582649435000000, 0.707653955000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.631307960000000, 0.153309650000000, 0.417663055000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.631307960000000, 0.653309650000000, 0.417663055000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.631307960000000, 0.153309650000000, 0.917663055000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.631307960000000, 0.653309650000000, 0.917663055000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.933169690000000, 0.218676490000000, 0.144522190000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 90 coordinates: [ 0.933169690000000, 0.718676490000000, 0.144522190000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 91 coordinates: [ 0.933169690000000, 0.218676490000000, 0.644522190000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 92 coordinates: [ 0.933169690000000, 0.718676490000000, 0.644522190000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 93 coordinates: [ 0.066830310000000, 0.218676490000000, 0.355477810000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 94 coordinates: [ 0.066830310000000, 0.718676490000000, 0.355477810000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 95 coordinates: [ 0.066830310000000, 0.218676490000000, 0.855477810000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 96 coordinates: [ 0.066830310000000, 0.718676490000000, 0.855477810000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 97 coordinates: [ 0.868692040000000, 0.403309650000000, 0.082336945000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 98 coordinates: [ 0.868692040000000, 0.903309650000000, 0.082336945000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 99 coordinates: [ 0.868692040000000, 0.403309650000000, 0.582336945000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 100 coordinates: [ 0.868692040000000, 0.903309650000000, 0.582336945000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 101 coordinates: [ 0.240941280000000, 0.332649435000000, 0.292346045000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 102 coordinates: [ 0.240941280000000, 0.832649435000000, 0.292346045000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 103 coordinates: [ 0.240941280000000, 0.332649435000000, 0.792346045000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 104 coordinates: [ 0.240941280000000, 0.832649435000000, 0.792346045000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 105 coordinates: [ 0.759058720000000, 0.332649435000000, 0.207653955000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 106 coordinates: [ 0.759058720000000, 0.832649435000000, 0.207653955000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 107 coordinates: [ 0.759058720000000, 0.332649435000000, 0.707653955000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 108 coordinates: [ 0.759058720000000, 0.832649435000000, 0.707653955000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 109 coordinates: [ 0.131307960000000, 0.403309650000000, 0.417663055000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 110 coordinates: [ 0.131307960000000, 0.903309650000000, 0.417663055000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 111 coordinates: [ 0.131307960000000, 0.403309650000000, 0.917663055000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 112 coordinates: [ 0.131307960000000, 0.903309650000000, 0.917663055000000 ] mass: 15.999400 reduced_to: 85born_effective_charge:- # 1 (K) - 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[ -0.112366380000000, 0.899030960000000, 0.064327240000000 ] - [ -0.015544200000000, 0.117708800000000, 0.938275490000000 ]- # 7 (B) - [ 1.439436720000000, -0.510985730000000, -0.923646590000000 ] - [ -0.518364790000000, 2.150709860000000, -0.619462730000000 ] - [ -0.951863030000000, -0.629388830000000, 1.496863970000000 ]- # 8 (B) - [ 1.439436720000000, 0.510985730000000, -0.923646590000000 ] - [ 0.518364790000000, 2.150709860000000, 0.619462730000000 ] - [ -0.951863030000000, 0.629388830000000, 1.496863970000000 ]- # 9 (O) - [ -1.559952050000000, 0.430741500000000, 0.039310280000000 ] - [ 0.440290970000000, -2.069390150000000, 0.048911590000000 ] - [ 0.070302440000000, 0.077746240000000, -1.319089580000000 ]- # 10 (O) - [ -1.559952050000000, -0.430741500000000, 0.039310280000000 ] - [ -0.440290970000000, -2.069390150000000, -0.048911590000000 ] - [ 0.070302440000000, -0.077746240000000, -1.319089580000000 ]- # 11 (O) - [ -1.333916740000000, -0.102736760000000, 0.251819250000000 ] - [ -0.098794120000000, -1.867270190000000, 0.486552900000000 ] - 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