# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/30e8fffc-b3f1-4f6e-bf1e-37664bf80e81/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 LiDyO2 / Pnma (62) / materials id 976726](https://mdr.nims.go.jp/datasets/594bb57d-db19-40f7-8312-577b9dbcddc5) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 11.082043990000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.347688600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.253304040000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.068035740000000, 0.250000000000000, 0.096828610000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.568035740000000, 0.250000000000000, 0.403171390000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.431964260000000, 0.750000000000000, 0.596828610000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.931964260000000, 0.750000000000000, 0.903171390000000 ] mass: 6.941000 - symbol: Dy # 5 coordinates: [ 0.360107070000000, 0.250000000000000, 0.048028070000000 ] mass: 162.500000 - symbol: Dy # 6 coordinates: [ 0.860107070000000, 0.250000000000000, 0.451971930000000 ] mass: 162.500000 - symbol: Dy # 7 coordinates: [ 0.139892930000000, 0.750000000000000, 0.548028070000000 ] mass: 162.500000 - symbol: Dy # 8 coordinates: [ 0.639892930000000, 0.750000000000000, 0.951971930000000 ] mass: 162.500000 - symbol: O # 9 coordinates: [ 0.706399070000000, 0.250000000000000, 0.189181450000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.474505800000000, 0.750000000000000, 0.241532640000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.974505800000000, 0.750000000000000, 0.258467360000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.206399070000000, 0.250000000000000, 0.310818550000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.793600930000000, 0.750000000000000, 0.689181450000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.025494200000000, 0.250000000000000, 0.741532640000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.525494200000000, 0.250000000000000, 0.758467360000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.293600930000000, 0.750000000000000, 0.810818550000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.090236061226824, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.298713566130374, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.190356391403533 ] # c*unit_cell: lattice: - [ 11.082043990000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.347688600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.253304040000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.068035740000000, 0.250000000000000, 0.096828610000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.568035740000000, 0.250000000000000, 0.403171390000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.431964260000000, 0.750000000000000, 0.596828610000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.931964260000000, 0.750000000000000, 0.903171390000000 ] mass: 6.941000 reduced_to: 4 - symbol: Dy # 5 coordinates: [ 0.360107070000000, 0.250000000000000, 0.048028070000000 ] mass: 162.500000 reduced_to: 5 - symbol: Dy # 6 coordinates: [ 0.860107070000000, 0.250000000000000, 0.451971930000000 ] mass: 162.500000 reduced_to: 6 - symbol: Dy # 7 coordinates: [ 0.139892930000000, 0.750000000000000, 0.548028070000000 ] mass: 162.500000 reduced_to: 7 - symbol: Dy # 8 coordinates: [ 0.639892930000000, 0.750000000000000, 0.951971930000000 ] mass: 162.500000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.706399070000000, 0.250000000000000, 0.189181450000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.474505800000000, 0.750000000000000, 0.241532640000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.974505800000000, 0.750000000000000, 0.258467360000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.206399070000000, 0.250000000000000, 0.310818550000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.793600930000000, 0.750000000000000, 0.689181450000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.025494200000000, 0.250000000000000, 0.741532640000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.525494200000000, 0.250000000000000, 0.758467360000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.293600930000000, 0.750000000000000, 0.810818550000000 ] mass: 15.999400 reduced_to: 16supercell: lattice: - [ 11.082043990000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.390754400000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.506608079999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.068035740000000, 0.062500000000000, 0.048414305000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.068035740000000, 0.312500000000000, 0.048414305000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.068035740000000, 0.562500000000000, 0.048414305000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.068035740000000, 0.812500000000000, 0.048414305000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.068035740000000, 0.062500000000000, 0.548414305000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.068035740000000, 0.312500000000000, 0.548414305000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.068035740000000, 0.562500000000000, 0.548414305000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.068035740000000, 0.812500000000000, 0.548414305000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.568035740000000, 0.062500000000000, 0.201585695000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.568035740000000, 0.312500000000000, 0.201585695000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.568035740000000, 0.562500000000000, 0.201585695000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.568035740000000, 0.812500000000000, 0.201585695000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.568035740000000, 0.062500000000000, 0.701585695000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.568035740000000, 0.312500000000000, 0.701585695000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 15 coordinates: [ 0.568035740000000, 0.562500000000000, 0.701585695000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.568035740000000, 0.812500000000000, 0.701585695000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 17 coordinates: [ 0.431964260000000, 0.187500000000000, 0.298414305000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.431964260000000, 0.437500000000000, 0.298414305000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.431964260000000, 0.687500000000000, 0.298414305000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.431964260000000, 0.937500000000000, 0.298414305000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.431964260000000, 0.187500000000000, 0.798414305000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 22 coordinates: [ 0.431964260000000, 0.437500000000000, 0.798414305000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 23 coordinates: [ 0.431964260000000, 0.687500000000000, 0.798414305000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 24 coordinates: [ 0.431964260000000, 0.937500000000000, 0.798414305000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 25 coordinates: [ 0.931964260000000, 0.187500000000000, 0.451585695000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.931964260000000, 0.437500000000000, 0.451585695000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.931964260000000, 0.687500000000000, 0.451585695000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.931964260000000, 0.937500000000000, 0.451585695000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.931964260000000, 0.187500000000000, 0.951585695000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 30 coordinates: [ 0.931964260000000, 0.437500000000000, 0.951585695000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 31 coordinates: [ 0.931964260000000, 0.687500000000000, 0.951585695000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 32 coordinates: [ 0.931964260000000, 0.937500000000000, 0.951585695000000 ] mass: 6.941000 reduced_to: 25 - symbol: Dy # 33 coordinates: [ 0.360107070000000, 0.062500000000000, 0.024014035000000 ] mass: 162.500000 reduced_to: 33 - symbol: Dy # 34 coordinates: [ 0.360107070000000, 0.312500000000000, 0.024014035000000 ] mass: 162.500000 reduced_to: 33 - symbol: Dy # 35 coordinates: [ 0.360107070000000, 0.562500000000000, 0.024014035000000 ] mass: 162.500000 reduced_to: 33 - symbol: Dy # 36 coordinates: [ 0.360107070000000, 0.812500000000000, 0.024014035000000 ] mass: 162.500000 reduced_to: 33 - symbol: Dy # 37 coordinates: [ 0.360107070000000, 0.062500000000000, 0.524014035000000 ] mass: 162.500000 reduced_to: 33 - symbol: Dy # 38 coordinates: [ 0.360107070000000, 0.312500000000000, 0.524014035000000 ] mass: 162.500000 reduced_to: 33 - symbol: Dy # 39 coordinates: [ 0.360107070000000, 0.562500000000000, 0.524014035000000 ] mass: 162.500000 reduced_to: 33 - symbol: Dy # 40 coordinates: [ 0.360107070000000, 0.812500000000000, 0.524014035000000 ] mass: 162.500000 reduced_to: 33 - symbol: Dy # 41 coordinates: [ 0.860107070000000, 0.062500000000000, 0.225985965000000 ] mass: 162.500000 reduced_to: 41 - symbol: Dy # 42 coordinates: [ 0.860107070000000, 0.312500000000000, 0.225985965000000 ] mass: 162.500000 reduced_to: 41 - symbol: Dy # 43 coordinates: [ 0.860107070000000, 0.562500000000000, 0.225985965000000 ] mass: 162.500000 reduced_to: 41 - symbol: Dy # 44 coordinates: [ 0.860107070000000, 0.812500000000000, 0.225985965000000 ] mass: 162.500000 reduced_to: 41 - symbol: Dy # 45 coordinates: [ 0.860107070000000, 0.062500000000000, 0.725985965000000 ] mass: 162.500000 reduced_to: 41 - symbol: Dy # 46 coordinates: [ 0.860107070000000, 0.312500000000000, 0.725985965000000 ] mass: 162.500000 reduced_to: 41 - symbol: Dy # 47 coordinates: [ 0.860107070000000, 0.562500000000000, 0.725985965000000 ] mass: 162.500000 reduced_to: 41 - symbol: Dy # 48 coordinates: [ 0.860107070000000, 0.812500000000000, 0.725985965000000 ] mass: 162.500000 reduced_to: 41 - symbol: Dy # 49 coordinates: [ 0.139892930000000, 0.187500000000000, 0.274014035000000 ] mass: 162.500000 reduced_to: 49 - symbol: Dy # 50 coordinates: [ 0.139892930000000, 0.437500000000000, 0.274014035000000 ] mass: 162.500000 reduced_to: 49 - symbol: Dy # 51 coordinates: [ 0.139892930000000, 0.687500000000000, 0.274014035000000 ] mass: 162.500000 reduced_to: 49 - symbol: Dy # 52 coordinates: [ 0.139892930000000, 0.937500000000000, 0.274014035000000 ] mass: 162.500000 reduced_to: 49 - symbol: Dy # 53 coordinates: [ 0.139892930000000, 0.187500000000000, 0.774014035000000 ] mass: 162.500000 reduced_to: 49 - symbol: Dy # 54 coordinates: [ 0.139892930000000, 0.437500000000000, 0.774014035000000 ] mass: 162.500000 reduced_to: 49 - symbol: Dy # 55 coordinates: [ 0.139892930000000, 0.687500000000000, 0.774014035000000 ] mass: 162.500000 reduced_to: 49 - symbol: Dy # 56 coordinates: [ 0.139892930000000, 0.937500000000000, 0.774014035000000 ] mass: 162.500000 reduced_to: 49 - symbol: Dy # 57 coordinates: [ 0.639892930000000, 0.187500000000000, 0.475985965000000 ] mass: 162.500000 reduced_to: 57 - symbol: Dy # 58 coordinates: [ 0.639892930000000, 0.437500000000000, 0.475985965000000 ] mass: 162.500000 reduced_to: 57 - symbol: Dy # 59 coordinates: [ 0.639892930000000, 0.687500000000000, 0.475985965000000 ] mass: 162.500000 reduced_to: 57 - symbol: Dy # 60 coordinates: [ 0.639892930000000, 0.937500000000000, 0.475985965000000 ] mass: 162.500000 reduced_to: 57 - symbol: Dy # 61 coordinates: [ 0.639892930000000, 0.187500000000000, 0.975985965000000 ] mass: 162.500000 reduced_to: 57 - symbol: Dy # 62 coordinates: [ 0.639892930000000, 0.437500000000000, 0.975985965000000 ] mass: 162.500000 reduced_to: 57 - symbol: Dy # 63 coordinates: [ 0.639892930000000, 0.687500000000000, 0.975985965000000 ] mass: 162.500000 reduced_to: 57 - symbol: Dy # 64 coordinates: [ 0.639892930000000, 0.937500000000000, 0.975985965000000 ] mass: 162.500000 reduced_to: 57 - symbol: O # 65 coordinates: [ 0.706399070000000, 0.062500000000000, 0.094590725000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.706399070000000, 0.312500000000000, 0.094590725000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.706399070000000, 0.562500000000000, 0.094590725000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.706399070000000, 0.812500000000000, 0.094590725000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.706399070000000, 0.062500000000000, 0.594590725000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.706399070000000, 0.312500000000000, 0.594590725000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.706399070000000, 0.562500000000000, 0.594590725000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.706399070000000, 0.812500000000000, 0.594590725000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.474505800000000, 0.187500000000000, 0.120766320000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.474505800000000, 0.437500000000000, 0.120766320000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.474505800000000, 0.687500000000000, 0.120766320000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.474505800000000, 0.937500000000000, 0.120766320000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.474505800000000, 0.187500000000000, 0.620766320000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.474505800000000, 0.437500000000000, 0.620766320000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.474505800000000, 0.687500000000000, 0.620766320000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.474505800000000, 0.937500000000000, 0.620766320000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.974505800000000, 0.187500000000000, 0.129233680000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.974505800000000, 0.437500000000000, 0.129233680000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.974505800000000, 0.687500000000000, 0.129233680000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.974505800000000, 0.937500000000000, 0.129233680000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.974505800000000, 0.187500000000000, 0.629233680000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.974505800000000, 0.437500000000000, 0.629233680000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.974505800000000, 0.687500000000000, 0.629233680000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.974505800000000, 0.937500000000000, 0.629233680000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.206399070000000, 0.062500000000000, 0.155409275000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.206399070000000, 0.312500000000000, 0.155409275000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.206399070000000, 0.562500000000000, 0.155409275000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.206399070000000, 0.812500000000000, 0.155409275000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.206399070000000, 0.062500000000000, 0.655409275000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.206399070000000, 0.312500000000000, 0.655409275000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.206399070000000, 0.562500000000000, 0.655409275000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.206399070000000, 0.812500000000000, 0.655409275000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.793600930000000, 0.187500000000000, 0.344590725000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.793600930000000, 0.437500000000000, 0.344590725000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.793600930000000, 0.687500000000000, 0.344590725000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.793600930000000, 0.937500000000000, 0.344590725000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.793600930000000, 0.187500000000000, 0.844590725000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.793600930000000, 0.437500000000000, 0.844590725000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.793600930000000, 0.687500000000000, 0.844590725000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.793600930000000, 0.937500000000000, 0.844590725000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.025494200000000, 0.062500000000000, 0.370766320000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.025494200000000, 0.312500000000000, 0.370766320000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.025494200000000, 0.562500000000000, 0.370766320000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.025494200000000, 0.812500000000000, 0.370766320000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.025494200000000, 0.062500000000000, 0.870766320000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.025494200000000, 0.312500000000000, 0.870766320000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.025494200000000, 0.562500000000000, 0.870766320000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.025494200000000, 0.812500000000000, 0.870766320000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 113 coordinates: [ 0.525494200000000, 0.062500000000000, 0.379233680000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.525494200000000, 0.312500000000000, 0.379233680000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.525494200000000, 0.562500000000000, 0.379233680000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 116 coordinates: [ 0.525494200000000, 0.812500000000000, 0.379233680000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 117 coordinates: [ 0.525494200000000, 0.062500000000000, 0.879233680000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 118 coordinates: [ 0.525494200000000, 0.312500000000000, 0.879233680000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 119 coordinates: [ 0.525494200000000, 0.562500000000000, 0.879233680000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 120 coordinates: [ 0.525494200000000, 0.812500000000000, 0.879233680000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 121 coordinates: [ 0.293600930000000, 0.187500000000000, 0.405409275000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 122 coordinates: [ 0.293600930000000, 0.437500000000000, 0.405409275000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 123 coordinates: [ 0.293600930000000, 0.687500000000000, 0.405409275000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 124 coordinates: [ 0.293600930000000, 0.937500000000000, 0.405409275000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 125 coordinates: [ 0.293600930000000, 0.187500000000000, 0.905409275000000 ] mass: 15.999400 reduced_to: 121 - 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