# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/081cac7d-c386-431f-ac29-b6d9b8541b6c/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 NaLi3GeO4 / I4_1/a (88) / materials id 561254](https://mdr.nims.go.jp/datasets/e8e2c3b3-1f18-4b96-872c-930d0260392b) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "I4_1/a" number: 88 Hall_symbol: "I 4bw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -5.517196365000000, 5.517196385000000, 6.366776930000000 ] # a - [ 5.517196365000000, -5.517196385000000, 6.366776930000000 ] # b - [ 5.517196385000000, 5.517196365000000, -6.366776930000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.556612880000000, 0.023345720000000, 0.010640780000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.193387120000000, 0.226654280000000, 0.489359220000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.976654280000000, 0.987295060000000, 0.533267160000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.012704940000000, 0.545972100000000, 0.989359220000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.737295060000000, 0.704027900000000, 0.510640780000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.295972100000000, 0.806612880000000, 0.033267160000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.773345720000000, 0.262704940000000, 0.966732840000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.454027900000000, 0.443387120000000, 0.466732840000000 ] mass: 22.989769 - symbol: Li # 9 coordinates: [ 0.409530850000000, 0.588382890000000, 0.135016940000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.451463320000000, 0.315609520000000, 0.154037140000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.223868620000000, 0.090061750000000, 0.191188770000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.851127020000000, 0.217320150000000, 0.691188770000000 ] mass: 6.941000 - symbol: Li # 13 coordinates: [ 0.684390480000000, 0.838427620000000, 0.135853800000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.909938250000000, 0.101127020000000, 0.133806870000000 ] mass: 6.941000 - symbol: Li # 15 coordinates: [ 0.298536680000000, 0.934390480000000, 0.345962860000000 ] mass: 6.941000 - symbol: Li # 16 coordinates: [ 0.725486090000000, 0.590469150000000, 0.178852040000000 ] mass: 6.941000 - symbol: Li # 17 coordinates: [ 0.065609520000000, 0.411572380000000, 0.364146200000000 ] mass: 6.941000 - symbol: Li # 18 coordinates: [ 0.340469150000000, 0.661617110000000, 0.364983060000000 ] mass: 6.941000 - symbol: Li # 19 coordinates: [ 0.411617110000000, 0.546634050000000, 0.821147960000000 ] mass: 6.941000 - symbol: Li # 20 coordinates: [ 0.967320150000000, 0.776131380000000, 0.866193130000000 ] mass: 6.941000 - symbol: Li # 21 coordinates: [ 0.702573820000000, 0.548536680000000, 0.864146200000000 ] mass: 6.941000 - symbol: Li # 22 coordinates: [ 0.453365950000000, 0.274513910000000, 0.864983060000000 ] mass: 6.941000 - symbol: Li # 23 coordinates: [ 0.898872980000000, 0.032679850000000, 0.808811230000000 ] mass: 6.941000 - symbol: Li # 24 coordinates: [ 0.047426180000000, 0.701463320000000, 0.635853800000000 ] mass: 6.941000 - symbol: Li # 25 coordinates: [ 0.296634050000000, 0.975486090000000, 0.635016940000000 ] mass: 6.941000 - symbol: Li # 26 coordinates: [ 0.161572380000000, 0.297426180000000, 0.845962860000000 ] mass: 6.941000 - symbol: Li # 27 coordinates: [ 0.526131380000000, 0.159938250000000, 0.308811230000000 ] mass: 6.941000 - symbol: Li # 28 coordinates: [ 0.024513910000000, 0.659530850000000, 0.321147960000000 ] mass: 6.941000 - symbol: Li # 29 coordinates: [ 0.840061750000000, 0.148872980000000, 0.366193130000000 ] mass: 6.941000 - symbol: Li # 30 coordinates: [ 0.338382890000000, 0.703365950000000, 0.678852040000000 ] mass: 6.941000 - symbol: Li # 31 coordinates: [ 0.588427620000000, 0.952573820000000, 0.654037140000000 ] mass: 6.941000 - symbol: Li # 32 coordinates: [ 0.782679850000000, 0.473868620000000, 0.633806870000000 ] mass: 6.941000 - symbol: Ge # 33 coordinates: [ 0.215480840000000, 0.006813150000000, 0.857925890000000 ] mass: 72.640000 - symbol: Ge # 34 coordinates: [ 0.756813150000000, 0.398887260000000, 0.291332310000000 ] mass: 72.640000 - symbol: Ge # 35 coordinates: [ 0.148887260000000, 0.357554950000000, 0.142074110000000 ] mass: 72.640000 - symbol: Ge # 36 coordinates: [ 0.534519160000000, 0.243186850000000, 0.642074110000000 ] mass: 72.640000 - symbol: Ge # 37 coordinates: [ 0.601112740000000, 0.892445050000000, 0.357925890000000 ] mass: 72.640000 - symbol: Ge # 38 coordinates: [ 0.993186850000000, 0.851112740000000, 0.208667690000000 ] mass: 72.640000 - symbol: Ge # 39 coordinates: [ 0.107554950000000, 0.465480840000000, 0.708667690000000 ] mass: 72.640000 - symbol: Ge # 40 coordinates: [ 0.642445050000000, 0.784519160000000, 0.791332310000000 ] mass: 72.640000 - symbol: O # 41 coordinates: [ 0.480917080000000, 0.727101990000000, 0.589536670000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.737740570000000, 0.658212650000000, 0.749404000000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.506423290000000, 0.105784040000000, 0.705929590000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.648898200000000, 0.381203300000000, 0.389879340000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.758676040000000, 0.990981140000000, 0.889879340000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.009018860000000, 0.898898200000000, 0.767694900000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.012259430000000, 0.591787350000000, 0.750596000000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.991323960000000, 0.259018860000000, 0.610120660000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.272898010000000, 0.862434680000000, 0.753815090000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.740981140000000, 0.351101800000000, 0.732305100000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.269082920000000, 0.522898010000000, 0.910463330000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.841191350000000, 0.261663430000000, 0.249404000000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.199506300000000, 0.493576710000000, 0.599360750000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.399854450000000, 0.800493700000000, 0.294070410000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.108619590000000, 0.519082920000000, 0.246184910000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.618796700000000, 0.008676040000000, 0.267694900000000 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.101101800000000, 0.868796700000000, 0.110120660000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.243576710000000, 0.144215960000000, 0.794070410000000 ] mass: 15.999400 - symbol: O # 59 coordinates: [ 0.350145550000000, 0.449506300000000, 0.205929590000000 ] mass: 15.999400 - symbol: O # 60 coordinates: [ 0.341787350000000, 0.091191350000000, 0.079527920000000 ] mass: 15.999400 - symbol: O # 61 coordinates: [ 0.550493700000000, 0.756423290000000, 0.900639250000000 ] mass: 15.999400 - symbol: O # 62 coordinates: [ 0.612434680000000, 0.358619590000000, 0.089536670000000 ] mass: 15.999400 - symbol: O # 63 coordinates: [ 0.894215960000000, 0.600145550000000, 0.400639250000000 ] mass: 15.999400 - symbol: O # 64 coordinates: [ 0.641380410000000, 0.730917080000000, 0.253815090000000 ] mass: 15.999400 - symbol: O # 65 coordinates: [ 0.408212650000000, 0.158808650000000, 0.420472080000000 ] mass: 15.999400 - symbol: O # 66 coordinates: [ 0.131203300000000, 0.241323960000000, 0.232305100000000 ] mass: 15.999400 - symbol: O # 67 coordinates: [ 0.477101990000000, 0.387565320000000, 0.746184910000000 ] mass: 15.999400 - symbol: O # 68 coordinates: [ 0.011663430000000, 0.262259430000000, 0.920472080000000 ] mass: 15.999400 - symbol: O # 69 coordinates: [ 0.137565320000000, 0.891380410000000, 0.410463330000000 ] mass: 15.999400 - symbol: O # 70 coordinates: [ 0.738336570000000, 0.987740570000000, 0.579527920000000 ] mass: 15.999400 - symbol: O # 71 coordinates: [ 0.855784040000000, 0.649854450000000, 0.099360750000000 ] mass: 15.999400 - symbol: O # 72 coordinates: [ 0.908808650000000, 0.988336570000000, 0.250596000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.000000000164260, 0.090625739236987, 0.078532671318202 ] # a* - [ 0.090625739236987, -0.000000000164260, 0.078532671318202 ] # b* - [ 0.090625739401248, 0.090625739072727, 0.000000000000000 ] # c*unit_cell: lattice: - [ 11.034392750000000, -0.000000020000000, 0.000000000000000 ] # a - [ 0.000000020000000, 11.034392750000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.733553860000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.238686810000000, 0.771953970000000, 0.784658910000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.761313190000000, 0.728046030000000, 0.465341090000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.771953970000000, 0.761313190000000, 0.215341090000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.761313190000000, 0.228046030000000, 0.784658910000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.238686810000000, 0.271953970000000, 0.465341090000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.271953970000000, 0.761313190000000, 0.534658910000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.228046030000000, 0.738686810000000, 0.034658910000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.728046030000000, 0.738686810000000, 0.715341090000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.738686810000000, 0.271953970000000, 0.284658910000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.261313190000000, 0.228046030000000, 0.965341090000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 11 coordinates: [ 0.271953970000000, 0.261313190000000, 0.715341090000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 12 coordinates: [ 0.261313190000000, 0.728046030000000, 0.284658910000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 13 coordinates: [ 0.738686810000000, 0.771953970000000, 0.965341090000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 14 coordinates: [ 0.771953970000000, 0.261313190000000, 0.034658910000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 15 coordinates: [ 0.728046030000000, 0.238686810000000, 0.534658910000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 16 coordinates: [ 0.228046030000000, 0.238686810000000, 0.215341090000000 ] mass: 22.989769 reduced_to: 8 - symbol: Li # 17 coordinates: [ 0.156934490000000, 0.978082450000000, 0.431448400000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.009091670000000, 0.144945470000000, 0.306517850000000 ] mass: 6.941000 reduced_to: 18 - symbol: Li # 19 coordinates: [ 0.528690950000000, 0.662497820000000, 0.561370800000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.528690950000000, 0.162497820000000, 0.688629200000000 ] mass: 6.941000 reduced_to: 20 - symbol: Li # 21 coordinates: [ 0.144945470000000, 0.990908330000000, 0.693482150000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.662497820000000, 0.471309050000000, 0.438629200000000 ] mass: 6.941000 reduced_to: 22 - symbol: Li # 23 coordinates: [ 0.990908330000000, 0.355054530000000, 0.943482150000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.021917550000000, 0.156934490000000, 0.568551600000000 ] mass: 6.941000 reduced_to: 24 - symbol: Li # 25 coordinates: [ 0.855054530000000, 0.509091670000000, 0.556517850000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.843065510000000, 0.521917550000000, 0.818551600000000 ] mass: 6.941000 reduced_to: 26 - symbol: Li # 27 coordinates: [ 0.978082450000000, 0.843065510000000, 0.568551600000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 28 coordinates: [ 0.337502180000000, 0.528690950000000, 0.438629200000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 29 coordinates: [ 0.855054530000000, 0.009091670000000, 0.693482150000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.843065510000000, 0.021917550000000, 0.431448400000000 ] mass: 6.941000 reduced_to: 30 - symbol: Li # 31 coordinates: [ 0.471309050000000, 0.337502180000000, 0.561370800000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 32 coordinates: [ 0.144945470000000, 0.490908330000000, 0.556517850000000 ] mass: 6.941000 reduced_to: 32 - symbol: Li # 33 coordinates: [ 0.156934490000000, 0.478082450000000, 0.818551600000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.990908330000000, 0.855054530000000, 0.306517850000000 ] mass: 6.941000 reduced_to: 34 - symbol: Li # 35 coordinates: [ 0.471309050000000, 0.837502180000000, 0.688629200000000 ] mass: 6.941000 reduced_to: 35 - symbol: Li # 36 coordinates: [ 0.978082450000000, 0.343065510000000, 0.681448400000000 ] mass: 6.941000 reduced_to: 36 - symbol: Li # 37 coordinates: [ 0.337502180000000, 0.028690950000000, 0.811370800000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.021917550000000, 0.656934490000000, 0.681448400000000 ] mass: 6.941000 reduced_to: 38 - symbol: Li # 39 coordinates: [ 0.009091670000000, 0.644945470000000, 0.943482150000000 ] mass: 6.941000 reduced_to: 39 - symbol: Li # 40 coordinates: [ 0.662497820000000, 0.971309050000000, 0.811370800000000 ] mass: 6.941000 reduced_to: 40 - symbol: Li # 41 coordinates: [ 0.656934490000000, 0.478082450000000, 0.931448400000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 42 coordinates: [ 0.509091670000000, 0.644945470000000, 0.806517850000000 ] mass: 6.941000 reduced_to: 18 - symbol: Li # 43 coordinates: [ 0.028690950000000, 0.162497820000000, 0.061370800000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 44 coordinates: [ 0.028690950000000, 0.662497820000000, 0.188629200000000 ] mass: 6.941000 reduced_to: 20 - symbol: Li # 45 coordinates: [ 0.644945470000000, 0.490908330000000, 0.193482150000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 46 coordinates: [ 0.162497820000000, 0.971309050000000, 0.938629200000000 ] mass: 6.941000 reduced_to: 22 - symbol: Li # 47 coordinates: [ 0.490908330000000, 0.855054530000000, 0.443482150000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 48 coordinates: [ 0.521917550000000, 0.656934490000000, 0.068551600000000 ] mass: 6.941000 reduced_to: 24 - symbol: Li # 49 coordinates: [ 0.355054530000000, 0.009091670000000, 0.056517850000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 50 coordinates: [ 0.343065510000000, 0.021917550000000, 0.318551600000000 ] mass: 6.941000 reduced_to: 26 - symbol: Li # 51 coordinates: [ 0.478082450000000, 0.343065510000000, 0.068551600000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 52 coordinates: [ 0.837502180000000, 0.028690950000000, 0.938629200000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 53 coordinates: [ 0.355054530000000, 0.509091670000000, 0.193482150000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 54 coordinates: [ 0.343065510000000, 0.521917550000000, 0.931448400000000 ] mass: 6.941000 reduced_to: 30 - symbol: Li # 55 coordinates: [ 0.971309050000000, 0.837502180000000, 0.061370800000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 56 coordinates: [ 0.644945470000000, 0.990908330000000, 0.056517850000000 ] mass: 6.941000 reduced_to: 32 - symbol: Li # 57 coordinates: [ 0.656934490000000, 0.978082450000000, 0.318551600000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 58 coordinates: [ 0.490908330000000, 0.355054530000000, 0.806517850000000 ] mass: 6.941000 reduced_to: 34 - symbol: Li # 59 coordinates: [ 0.971309050000000, 0.337502180000000, 0.188629200000000 ] mass: 6.941000 reduced_to: 35 - symbol: Li # 60 coordinates: [ 0.478082450000000, 0.843065510000000, 0.181448400000000 ] mass: 6.941000 reduced_to: 36 - symbol: Li # 61 coordinates: [ 0.837502180000000, 0.528690950000000, 0.311370800000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 62 coordinates: [ 0.521917550000000, 0.156934490000000, 0.181448400000000 ] mass: 6.941000 reduced_to: 38 - symbol: Li # 63 coordinates: [ 0.509091670000000, 0.144945470000000, 0.443482150000000 ] mass: 6.941000 reduced_to: 39 - symbol: Li # 64 coordinates: [ 0.162497820000000, 0.471309050000000, 0.311370800000000 ] mass: 6.941000 reduced_to: 40 - symbol: Ge # 65 coordinates: [ 0.824629100000000, 0.033296790000000, 0.182184050000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 66 coordinates: [ 0.466703210000000, 0.824629100000000, 0.932184050000000 ] mass: 72.640000 reduced_to: 66 - symbol: Ge # 67 coordinates: [ 0.675370900000000, 0.466703210000000, 0.682184050000000 ] mass: 72.640000 reduced_to: 67 - symbol: Ge # 68 coordinates: [ 0.175370900000000, 0.466703210000000, 0.067815950000000 ] mass: 72.640000 reduced_to: 68 - symbol: Ge # 69 coordinates: [ 0.324629100000000, 0.033296790000000, 0.567815950000000 ] mass: 72.640000 reduced_to: 69 - symbol: Ge # 70 coordinates: [ 0.533296790000000, 0.675370900000000, 0.317815950000000 ] mass: 72.640000 reduced_to: 70 - symbol: Ge # 71 coordinates: [ 0.033296790000000, 0.675370900000000, 0.432184050000000 ] mass: 72.640000 reduced_to: 71 - symbol: Ge # 72 coordinates: [ 0.966703210000000, 0.824629100000000, 0.817815950000000 ] mass: 72.640000 reduced_to: 72 - symbol: Ge # 73 coordinates: [ 0.324629100000000, 0.533296790000000, 0.682184050000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 74 coordinates: [ 0.966703210000000, 0.324629100000000, 0.432184050000000 ] mass: 72.640000 reduced_to: 66 - symbol: Ge # 75 coordinates: [ 0.175370900000000, 0.966703210000000, 0.182184050000000 ] mass: 72.640000 reduced_to: 67 - symbol: Ge # 76 coordinates: [ 0.675370900000000, 0.966703210000000, 0.567815950000000 ] mass: 72.640000 reduced_to: 68 - symbol: Ge # 77 coordinates: [ 0.824629100000000, 0.533296790000000, 0.067815950000000 ] mass: 72.640000 reduced_to: 69 - symbol: Ge # 78 coordinates: [ 0.033296790000000, 0.175370900000000, 0.817815950000000 ] mass: 72.640000 reduced_to: 70 - symbol: Ge # 79 coordinates: [ 0.533296790000000, 0.175370900000000, 0.932184050000000 ] mass: 72.640000 reduced_to: 71 - symbol: Ge # 80 coordinates: [ 0.466703210000000, 0.324629100000000, 0.317815950000000 ] mass: 72.640000 reduced_to: 72 - symbol: O # 81 coordinates: [ 0.917860790000000, 0.671675880000000, 0.809241200000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.834938040000000, 0.914465960000000, 0.823274610000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 83 coordinates: [ 0.152645170000000, 0.553284420000000, 0.953138870000000 ] mass: 15.999400 reduced_to: 83 - symbol: O # 84 coordinates: [ 0.561092220000000, 0.828787120000000, 0.820111080000000 ] mass: 15.999400 reduced_to: 84 - symbol: O # 85 coordinates: [ 0.061092220000000, 0.828787120000000, 0.929888920000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.828787120000000, 0.938907780000000, 0.070111080000000 ] mass: 15.999400 reduced_to: 86 - symbol: O # 87 coordinates: [ 0.165061960000000, 0.585534040000000, 0.426725390000000 ] mass: 15.999400 reduced_to: 87 - symbol: O # 88 coordinates: [ 0.938907780000000, 0.671212880000000, 0.320111080000000 ] mass: 15.999400 reduced_to: 88 - symbol: O # 89 coordinates: [ 0.171675880000000, 0.582139210000000, 0.690758800000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.171212880000000, 0.561092220000000, 0.179888920000000 ] mass: 15.999400 reduced_to: 90 - symbol: O # 91 coordinates: [ 0.082139210000000, 0.828324120000000, 0.440758800000000 ] mass: 15.999400 reduced_to: 91 - 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