# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a9852a60-aeff-4312-8980-3abec17e59d5/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 NaSbO2 / C2/c (15) / materials id 754368](https://mdr.nims.go.jp/datasets/4d9a6571-8e76-46a8-967a-c20c0e9b9776) ## 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/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.728647545000000, -3.710161040000000, 0.007913415000000 ] # a - [ 3.728647545000000, 3.710161040000000, 0.007913415000000 ] # b - [ -3.473182400000000, 0.000000000000000, 4.359745360000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.622560160000000, 0.377439840000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.377439840000000, 0.622560160000000, 0.250000000000000 ] mass: 22.989769 - symbol: Sb # 3 coordinates: [ 0.113595380000000, 0.886404620000000, 0.750000000000000 ] mass: 121.760000 - symbol: Sb # 4 coordinates: [ 0.886404620000000, 0.113595380000000, 0.250000000000000 ] mass: 121.760000 - symbol: O # 5 coordinates: [ 0.141410040000000, 0.261310780000000, 0.744007500000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.261310780000000, 0.141410040000000, 0.244007500000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.738689220000000, 0.858589960000000, 0.755992500000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.858589960000000, 0.738689220000000, 0.255992500000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.133870537909944, -0.134765039740701, 0.106647695623065 ] # a* - [ 0.133870537909944, 0.134765039740701, 0.106647695623065 ] # b* - [ -0.000485979356718, 0.000000000000000, 0.228984039804444 ] # c*unit_cell: lattice: - [ 7.457295090000000, 0.000000000000000, 0.015826830000000 ] # a - [ 0.000000000000000, 7.420322080000000, 0.000000000000000 ] # b - [ -3.473182400000000, 0.000000000000000, 4.359745360000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.377439840000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.622560160000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.877439840000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.122560160000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Sb # 5 coordinates: [ 0.000000000000000, 0.886404620000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 5 - symbol: Sb # 6 coordinates: [ 0.000000000000000, 0.113595380000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 6 - symbol: Sb # 7 coordinates: [ 0.500000000000000, 0.386404620000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 5 - symbol: Sb # 8 coordinates: [ 0.500000000000000, 0.613595380000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 6 - symbol: O # 9 coordinates: [ 0.701360410000000, 0.559950370000000, 0.744007500000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.701360410000000, 0.440049630000000, 0.244007500000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.298639590000000, 0.559950370000000, 0.755992500000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.298639590000000, 0.440049630000000, 0.255992500000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.201360410000000, 0.059950370000000, 0.744007500000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 14 coordinates: [ 0.201360410000000, 0.940049630000000, 0.244007500000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 15 coordinates: [ 0.798639590000000, 0.059950370000000, 0.755992500000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 16 coordinates: [ 0.798639590000000, 0.940049630000000, 0.255992500000000 ] mass: 15.999400 reduced_to: 12supercell: lattice: - [ 14.914590179999999, 0.000000000000000, 0.031653660000000 ] # a - [ 0.000000000000000, 14.840644160000000, 0.000000000000000 ] # b - [ -6.946364800000000, 0.000000000000000, 8.719490720000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.188719920000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.188719920000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.688719920000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.688719920000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.188719920000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.188719920000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.688719920000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.688719920000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.311280080000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.311280080000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.811280080000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.811280080000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.311280080000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 14 coordinates: [ 0.500000000000000, 0.311280080000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.811280080000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 16 coordinates: [ 0.500000000000000, 0.811280080000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 17 coordinates: [ 0.250000000000000, 0.438719920000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.750000000000000, 0.438719920000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 19 coordinates: [ 0.250000000000000, 0.938719920000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 20 coordinates: [ 0.750000000000000, 0.938719920000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 21 coordinates: [ 0.250000000000000, 0.438719920000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 22 coordinates: [ 0.750000000000000, 0.438719920000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 23 coordinates: [ 0.250000000000000, 0.938719920000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 24 coordinates: [ 0.750000000000000, 0.938719920000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 25 coordinates: [ 0.250000000000000, 0.061280080000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 26 coordinates: [ 0.750000000000000, 0.061280080000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 27 coordinates: [ 0.250000000000000, 0.561280080000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 28 coordinates: [ 0.750000000000000, 0.561280080000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 29 coordinates: [ 0.250000000000000, 0.061280080000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 30 coordinates: [ 0.750000000000000, 0.061280080000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 31 coordinates: [ 0.250000000000000, 0.561280080000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 32 coordinates: [ 0.750000000000000, 0.561280080000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Sb # 33 coordinates: [ 0.000000000000000, 0.443202310000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 34 coordinates: [ 0.500000000000000, 0.443202310000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 35 coordinates: [ 0.000000000000000, 0.943202310000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 36 coordinates: [ 0.500000000000000, 0.943202310000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 37 coordinates: [ 0.000000000000000, 0.443202310000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 38 coordinates: [ 0.500000000000000, 0.443202310000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 39 coordinates: [ 0.000000000000000, 0.943202310000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 40 coordinates: [ 0.500000000000000, 0.943202310000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 41 coordinates: [ 0.000000000000000, 0.056797690000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 42 coordinates: [ 0.500000000000000, 0.056797690000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 43 coordinates: [ 0.000000000000000, 0.556797690000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 44 coordinates: [ 0.500000000000000, 0.556797690000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 45 coordinates: [ 0.000000000000000, 0.056797690000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 46 coordinates: [ 0.500000000000000, 0.056797690000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 47 coordinates: [ 0.000000000000000, 0.556797690000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 48 coordinates: [ 0.500000000000000, 0.556797690000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 49 coordinates: [ 0.250000000000000, 0.193202310000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 50 coordinates: [ 0.750000000000000, 0.193202310000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 51 coordinates: [ 0.250000000000000, 0.693202310000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 52 coordinates: [ 0.750000000000000, 0.693202310000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 53 coordinates: [ 0.250000000000000, 0.193202310000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 54 coordinates: [ 0.750000000000000, 0.193202310000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 55 coordinates: [ 0.250000000000000, 0.693202310000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 56 coordinates: [ 0.750000000000000, 0.693202310000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 57 coordinates: [ 0.250000000000000, 0.306797690000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 58 coordinates: [ 0.750000000000000, 0.306797690000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 59 coordinates: [ 0.250000000000000, 0.806797690000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 60 coordinates: [ 0.750000000000000, 0.806797690000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 61 coordinates: [ 0.250000000000000, 0.306797690000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 62 coordinates: [ 0.750000000000000, 0.306797690000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 63 coordinates: [ 0.250000000000000, 0.806797690000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: Sb # 64 coordinates: [ 0.750000000000000, 0.806797690000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 41 - symbol: O # 65 coordinates: [ 0.350680205000000, 0.279975185000000, 0.372003750000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.850680205000000, 0.279975185000000, 0.372003750000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.350680205000000, 0.779975185000000, 0.372003750000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.850680205000000, 0.779975185000000, 0.372003750000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.350680205000000, 0.279975185000000, 0.872003750000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.850680205000000, 0.279975185000000, 0.872003750000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.350680205000000, 0.779975185000000, 0.872003750000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.850680205000000, 0.779975185000000, 0.872003750000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.350680205000000, 0.220024815000000, 0.122003750000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.850680205000000, 0.220024815000000, 0.122003750000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.350680205000000, 0.720024815000000, 0.122003750000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.850680205000000, 0.720024815000000, 0.122003750000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.350680205000000, 0.220024815000000, 0.622003750000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.850680205000000, 0.220024815000000, 0.622003750000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.350680205000000, 0.720024815000000, 0.622003750000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.850680205000000, 0.720024815000000, 0.622003750000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.149319795000000, 0.279975185000000, 0.377996250000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.649319795000000, 0.279975185000000, 0.377996250000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.149319795000000, 0.779975185000000, 0.377996250000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.649319795000000, 0.779975185000000, 0.377996250000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.149319795000000, 0.279975185000000, 0.877996250000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.649319795000000, 0.279975185000000, 0.877996250000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.149319795000000, 0.779975185000000, 0.877996250000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.649319795000000, 0.779975185000000, 0.877996250000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.149319795000000, 0.220024815000000, 0.127996250000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.649319795000000, 0.220024815000000, 0.127996250000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.149319795000000, 0.720024815000000, 0.127996250000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.649319795000000, 0.720024815000000, 0.127996250000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.149319795000000, 0.220024815000000, 0.627996250000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.649319795000000, 0.220024815000000, 0.627996250000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.149319795000000, 0.720024815000000, 0.627996250000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.649319795000000, 0.720024815000000, 0.627996250000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.100680205000000, 0.029975185000000, 0.372003750000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 98 coordinates: [ 0.600680205000000, 0.029975185000000, 0.372003750000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 99 coordinates: [ 0.100680205000000, 0.529975185000000, 0.372003750000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 100 coordinates: [ 0.600680205000000, 0.529975185000000, 0.372003750000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 101 coordinates: [ 0.100680205000000, 0.029975185000000, 0.872003750000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 102 coordinates: [ 0.600680205000000, 0.029975185000000, 0.872003750000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 103 coordinates: [ 0.100680205000000, 0.529975185000000, 0.872003750000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 104 coordinates: [ 0.600680205000000, 0.529975185000000, 0.872003750000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 105 coordinates: [ 0.100680205000000, 0.470024815000000, 0.122003750000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 106 coordinates: [ 0.600680205000000, 0.470024815000000, 0.122003750000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 107 coordinates: [ 0.100680205000000, 0.970024815000000, 0.122003750000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 108 coordinates: [ 0.600680205000000, 0.970024815000000, 0.122003750000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 109 coordinates: [ 0.100680205000000, 0.470024815000000, 0.622003750000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 110 coordinates: [ 0.600680205000000, 0.470024815000000, 0.622003750000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 111 coordinates: [ 0.100680205000000, 0.970024815000000, 0.622003750000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 112 coordinates: [ 0.600680205000000, 0.970024815000000, 0.622003750000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 113 coordinates: [ 0.399319795000000, 0.029975185000000, 0.377996250000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 114 coordinates: [ 0.899319795000000, 0.029975185000000, 0.377996250000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 115 coordinates: [ 0.399319795000000, 0.529975185000000, 0.377996250000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 116 coordinates: [ 0.899319795000000, 0.529975185000000, 0.377996250000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 117 coordinates: [ 0.399319795000000, 0.029975185000000, 0.877996250000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 118 coordinates: [ 0.899319795000000, 0.029975185000000, 0.877996250000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 119 coordinates: [ 0.399319795000000, 0.529975185000000, 0.877996250000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 120 coordinates: [ 0.899319795000000, 0.529975185000000, 0.877996250000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 121 coordinates: [ 0.399319795000000, 0.470024815000000, 0.127996250000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 122 coordinates: [ 0.899319795000000, 0.470024815000000, 0.127996250000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 123 coordinates: [ 0.399319795000000, 0.970024815000000, 0.127996250000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 124 coordinates: [ 0.899319795000000, 0.970024815000000, 0.127996250000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 125 coordinates: [ 0.399319795000000, 0.470024815000000, 0.627996250000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 126 coordinates: [ 0.899319795000000, 0.470024815000000, 0.627996250000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 127 coordinates: [ 0.399319795000000, 0.970024815000000, 0.627996250000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 128 coordinates: [ 0.899319795000000, 0.970024815000000, 0.627996250000000 ] mass: 15.999400 reduced_to: 89born_effective_charge:- # 1 (Na) - [ 1.191340180000000, -0.000000000000000, 0.043890130000000 ] - [ 0.000000000000000, 1.199398700000000, -0.000000000000000 ] - [ 0.064696630000000, -0.000000000000000, 1.198682640000000 ]- # 2 (Na) - [ 1.191340180000000, -0.000000000000000, 0.043890130000000 ] - 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