# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9a32d1b7-ffe0-4018-9d8a-9aa6e6b14da1/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 KNa2AuO2 / Pnnm (58) / materials id 559067](https://mdr.nims.go.jp/datasets/ce13ba0a-077d-47b4-8065-59eef2893bb0) ## 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: "Pnnm" number: 58 Hall_symbol: "-P 2 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 5.476922320000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.100628130000000, 0.000000000000000 ] # b - 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symbol: O # 10 coordinates: [ 0.244679330000000, 0.852708710000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.755320670000000, 0.147291290000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.255320670000000, 0.352708710000000, 0.500000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.182584294896481, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.099003743839444, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.254530105176879 ] # c*unit_cell: lattice: - [ 5.476922320000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.100628130000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.928808340000000 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.916001850000000, 0.229312270000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.083998150000000, 0.770687730000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.416001850000000, 0.270687730000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.583998150000000, 0.729312270000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Au # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 7 - symbol: Au # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.744679330000000, 0.647291290000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.244679330000000, 0.852708710000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.755320670000000, 0.147291290000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.255320670000000, 0.352708710000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 12supercell: lattice: - [ 10.953844640000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 20.201256260000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.786425019999999 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 1 - symbol: K # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 1 - symbol: K # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 1 - symbol: K # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 1 - symbol: K # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 1 - symbol: K # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 1 - symbol: K # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 13 - symbol: K # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 13 - symbol: K # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 13 - symbol: K # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 13 - symbol: K # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 13 - symbol: K # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 13 - symbol: K # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 13 - symbol: Na # 25 coordinates: [ 0.458000925000000, 0.114656135000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.958000925000000, 0.114656135000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.458000925000000, 0.614656135000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.958000925000000, 0.614656135000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.458000925000000, 0.114656135000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 30 coordinates: [ 0.958000925000000, 0.114656135000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 31 coordinates: [ 0.458000925000000, 0.614656135000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 32 coordinates: [ 0.958000925000000, 0.614656135000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 33 coordinates: [ 0.458000925000000, 0.114656135000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 34 coordinates: [ 0.958000925000000, 0.114656135000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 35 coordinates: [ 0.458000925000000, 0.614656135000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 36 coordinates: [ 0.958000925000000, 0.614656135000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 37 coordinates: [ 0.041999075000000, 0.385343865000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.541999075000000, 0.385343865000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 39 coordinates: [ 0.041999075000000, 0.885343865000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 40 coordinates: [ 0.541999075000000, 0.885343865000000, 0.166666666666667 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 41 coordinates: [ 0.041999075000000, 0.385343865000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 42 coordinates: [ 0.541999075000000, 0.385343865000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 43 coordinates: [ 0.041999075000000, 0.885343865000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 44 coordinates: [ 0.541999075000000, 0.885343865000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 45 coordinates: [ 0.041999075000000, 0.385343865000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 46 coordinates: [ 0.541999075000000, 0.385343865000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 47 coordinates: [ 0.041999075000000, 0.885343865000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 48 coordinates: [ 0.541999075000000, 0.885343865000000, 0.833333333333333 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 49 coordinates: [ 0.208000925000000, 0.135343865000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 50 coordinates: [ 0.708000925000000, 0.135343865000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 51 coordinates: [ 0.208000925000000, 0.635343865000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 52 coordinates: [ 0.708000925000000, 0.635343865000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 53 coordinates: [ 0.208000925000000, 0.135343865000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 54 coordinates: [ 0.708000925000000, 0.135343865000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 55 coordinates: [ 0.208000925000000, 0.635343865000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 56 coordinates: [ 0.708000925000000, 0.635343865000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 57 coordinates: [ 0.208000925000000, 0.135343865000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 58 coordinates: [ 0.708000925000000, 0.135343865000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 59 coordinates: [ 0.208000925000000, 0.635343865000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 60 coordinates: [ 0.708000925000000, 0.635343865000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 61 coordinates: [ 0.291999075000000, 0.364656135000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 62 coordinates: [ 0.791999075000000, 0.364656135000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 63 coordinates: [ 0.291999075000000, 0.864656135000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 64 coordinates: [ 0.791999075000000, 0.864656135000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 65 coordinates: [ 0.291999075000000, 0.364656135000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 66 coordinates: [ 0.791999075000000, 0.364656135000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 67 coordinates: [ 0.291999075000000, 0.864656135000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 68 coordinates: [ 0.791999075000000, 0.864656135000000, 0.333333333333333 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 69 coordinates: [ 0.291999075000000, 0.364656135000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 70 coordinates: [ 0.791999075000000, 0.364656135000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 71 coordinates: [ 0.291999075000000, 0.864656135000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 72 coordinates: [ 0.791999075000000, 0.864656135000000, 0.666666666666667 ] mass: 22.989769 reduced_to: 61 - symbol: Au # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 196.966569 reduced_to: 73 - symbol: Au # 85 coordinates: [ 0.250000000000000, 0.250000000000000, 0.166666666666667 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 86 coordinates: [ 0.750000000000000, 0.250000000000000, 0.166666666666667 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 87 coordinates: [ 0.250000000000000, 0.750000000000000, 0.166666666666667 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 88 coordinates: [ 0.750000000000000, 0.750000000000000, 0.166666666666667 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 89 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 90 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 91 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 92 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 93 coordinates: [ 0.250000000000000, 0.250000000000000, 0.833333333333333 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 94 coordinates: [ 0.750000000000000, 0.250000000000000, 0.833333333333333 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 95 coordinates: [ 0.250000000000000, 0.750000000000000, 0.833333333333333 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 96 coordinates: [ 0.750000000000000, 0.750000000000000, 0.833333333333333 ] mass: 196.966569 reduced_to: 85 - symbol: O # 97 coordinates: [ 0.372339665000000, 0.323645645000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.872339665000000, 0.323645645000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.372339665000000, 0.823645645000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.872339665000000, 0.823645645000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.372339665000000, 0.323645645000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.872339665000000, 0.323645645000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.372339665000000, 0.823645645000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.872339665000000, 0.823645645000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.372339665000000, 0.323645645000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 97 - symbol: O # 106 coordinates: [ 0.872339665000000, 0.323645645000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 97 - symbol: O # 107 coordinates: [ 0.372339665000000, 0.823645645000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 97 - symbol: O # 108 coordinates: [ 0.872339665000000, 0.823645645000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 97 - symbol: O # 109 coordinates: [ 0.122339665000000, 0.426354355000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.622339665000000, 0.426354355000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.122339665000000, 0.926354355000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.622339665000000, 0.926354355000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.122339665000000, 0.426354355000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 109 - symbol: O # 114 coordinates: [ 0.622339665000000, 0.426354355000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 109 - symbol: O # 115 coordinates: [ 0.122339665000000, 0.926354355000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 109 - symbol: O # 116 coordinates: [ 0.622339665000000, 0.926354355000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 109 - symbol: O # 117 coordinates: [ 0.122339665000000, 0.426354355000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 109 - symbol: O # 118 coordinates: [ 0.622339665000000, 0.426354355000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 109 - symbol: O # 119 coordinates: [ 0.122339665000000, 0.926354355000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 109 - symbol: O # 120 coordinates: [ 0.622339665000000, 0.926354355000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 109 - symbol: O # 121 coordinates: [ 0.377660335000000, 0.073645645000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 122 coordinates: [ 0.877660335000000, 0.073645645000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 123 coordinates: [ 0.377660335000000, 0.573645645000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 124 coordinates: [ 0.877660335000000, 0.573645645000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 125 coordinates: [ 0.377660335000000, 0.073645645000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 121 - symbol: O # 126 coordinates: [ 0.877660335000000, 0.073645645000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 121 - symbol: O # 127 coordinates: [ 0.377660335000000, 0.573645645000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 121 - symbol: O # 128 coordinates: [ 0.877660335000000, 0.573645645000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 121 - symbol: O # 129 coordinates: [ 0.377660335000000, 0.073645645000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 121 - symbol: O # 130 coordinates: [ 0.877660335000000, 0.073645645000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 121 - symbol: O # 131 coordinates: [ 0.377660335000000, 0.573645645000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 121 - symbol: O # 132 coordinates: [ 0.877660335000000, 0.573645645000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 121 - 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