# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6e932dab-11e2-4071-884c-d0663e566f36/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 Mg3P2 / Ia-3 (206) / materials id 2514](https://mdr.nims.go.jp/datasets/7bd5d3c7-fd8b-499d-a66a-9ac7758dd128) ## 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: "Ia-3" number: 206 Hall_symbol: "-I 2b 2c 3"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: - [ -5.992396445000000, 5.992396445000000, 5.992396445000000 ] # a - [ 5.992396445000000, -5.992396445000000, 5.992396445000000 ] # b - [ 5.992396445000000, 5.992396445000000, -5.992396445000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.993028110000000, 0.966397790000000, 0.733036120000000 ] mass: 24.305000 - symbol: Mg # 2 coordinates: [ 0.259991990000000, 0.766963880000000, 0.733361670000000 ] mass: 24.305000 - symbol: Mg # 3 coordinates: [ 0.526630320000000, 0.766638330000000, 0.533602210000000 ] mass: 24.305000 - symbol: Mg # 4 coordinates: [ 0.533602210000000, 0.526630320000000, 0.766638330000000 ] mass: 24.305000 - symbol: Mg # 5 coordinates: [ 0.973369680000000, 0.506971890000000, 0.240008010000000 ] mass: 24.305000 - symbol: Mg # 6 coordinates: [ 0.966397790000000, 0.733036120000000, 0.993028110000000 ] mass: 24.305000 - symbol: Mg # 7 coordinates: [ 0.733036120000000, 0.993028110000000, 0.966397790000000 ] mass: 24.305000 - symbol: Mg # 8 coordinates: [ 0.766963880000000, 0.733361670000000, 0.259991990000000 ] mass: 24.305000 - symbol: Mg # 9 coordinates: [ 0.240008010000000, 0.973369680000000, 0.506971890000000 ] mass: 24.305000 - symbol: Mg # 10 coordinates: [ 0.766638330000000, 0.533602210000000, 0.526630320000000 ] mass: 24.305000 - symbol: Mg # 11 coordinates: [ 0.506971890000000, 0.240008010000000, 0.973369680000000 ] mass: 24.305000 - symbol: Mg # 12 coordinates: [ 0.733361670000000, 0.259991990000000, 0.766963880000000 ] mass: 24.305000 - symbol: Mg # 13 coordinates: [ 0.006971890000000, 0.033602210000000, 0.266963880000000 ] mass: 24.305000 - symbol: Mg # 14 coordinates: [ 0.740008010000000, 0.233036120000000, 0.266638330000000 ] mass: 24.305000 - symbol: Mg # 15 coordinates: [ 0.473369680000000, 0.233361670000000, 0.466397790000000 ] mass: 24.305000 - symbol: Mg # 16 coordinates: [ 0.466397790000000, 0.473369680000000, 0.233361670000000 ] mass: 24.305000 - symbol: Mg # 17 coordinates: [ 0.026630320000000, 0.493028110000000, 0.759991990000000 ] mass: 24.305000 - symbol: Mg # 18 coordinates: [ 0.033602210000000, 0.266963880000000, 0.006971890000000 ] mass: 24.305000 - symbol: Mg # 19 coordinates: [ 0.266963880000000, 0.006971890000000, 0.033602210000000 ] mass: 24.305000 - symbol: Mg # 20 coordinates: [ 0.233036120000000, 0.266638330000000, 0.740008010000000 ] mass: 24.305000 - symbol: Mg # 21 coordinates: [ 0.759991990000000, 0.026630320000000, 0.493028110000000 ] mass: 24.305000 - symbol: Mg # 22 coordinates: [ 0.233361670000000, 0.466397790000000, 0.473369680000000 ] mass: 24.305000 - symbol: Mg # 23 coordinates: [ 0.493028110000000, 0.759991990000000, 0.026630320000000 ] mass: 24.305000 - symbol: Mg # 24 coordinates: [ 0.266638330000000, 0.740008010000000, 0.233036120000000 ] mass: 24.305000 - symbol: P # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 30.973762 - symbol: P # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 30.973762 - symbol: P # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 30.973762 - symbol: P # 28 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 30.973762 - symbol: P # 29 coordinates: [ 0.274484820000000, 0.524484820000000, 0.750000000000000 ] mass: 30.973762 - symbol: P # 30 coordinates: [ 0.524484820000000, 0.750000000000000, 0.274484820000000 ] mass: 30.973762 - symbol: P # 31 coordinates: [ 0.250000000000000, 0.225515180000000, 0.975515180000000 ] mass: 30.973762 - symbol: P # 32 coordinates: [ 0.975515180000000, 0.250000000000000, 0.225515180000000 ] mass: 30.973762 - symbol: P # 33 coordinates: [ 0.750000000000000, 0.274484820000000, 0.524484820000000 ] mass: 30.973762 - symbol: P # 34 coordinates: [ 0.225515180000000, 0.975515180000000, 0.250000000000000 ] mass: 30.973762 - symbol: P # 35 coordinates: [ 0.725515180000000, 0.475515180000000, 0.250000000000000 ] mass: 30.973762 - symbol: P # 36 coordinates: [ 0.475515180000000, 0.250000000000000, 0.725515180000000 ] mass: 30.973762 - symbol: P # 37 coordinates: [ 0.750000000000000, 0.774484820000000, 0.024484820000000 ] mass: 30.973762 - symbol: P # 38 coordinates: [ 0.024484820000000, 0.750000000000000, 0.774484820000000 ] mass: 30.973762 - symbol: P # 39 coordinates: [ 0.250000000000000, 0.725515180000000, 0.475515180000000 ] mass: 30.973762 - symbol: P # 40 coordinates: [ 0.774484820000000, 0.024484820000000, 0.750000000000000 ] mass: 30.973762 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.083439072262516, 0.083439072262516 ] # a* - [ 0.083439072262516, 0.000000000000000, 0.083439072262516 ] # b* - [ 0.083439072262516, 0.083439072262516, 0.000000000000000 ] # c*unit_cell: lattice: - [ 11.984792890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.984792890000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.984792890000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.853202900000000, 0.879833220000000, 0.113194890000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.120166780000000, 0.613194890000000, 0.646797100000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 3 coordinates: [ 0.886805110000000, 0.646797100000000, 0.879833220000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 4 coordinates: [ 0.879833220000000, 0.886805110000000, 0.646797100000000 ] mass: 24.305000 reduced_to: 4 - symbol: Mg # 5 coordinates: [ 0.886805110000000, 0.353202900000000, 0.620166780000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.879833220000000, 0.113194890000000, 0.853202900000000 ] mass: 24.305000 reduced_to: 6 - symbol: Mg # 7 coordinates: [ 0.113194890000000, 0.853202900000000, 0.879833220000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 8 coordinates: [ 0.113194890000000, 0.146797100000000, 0.620166780000000 ] mass: 24.305000 reduced_to: 8 - symbol: Mg # 9 coordinates: [ 0.120166780000000, 0.386805110000000, 0.853202900000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.646797100000000, 0.879833220000000, 0.886805110000000 ] mass: 24.305000 reduced_to: 10 - symbol: Mg # 11 coordinates: [ 0.353202900000000, 0.620166780000000, 0.886805110000000 ] mass: 24.305000 reduced_to: 11 - symbol: Mg # 12 coordinates: [ 0.146797100000000, 0.620166780000000, 0.113194890000000 ] mass: 24.305000 reduced_to: 12 - symbol: Mg # 13 coordinates: [ 0.646797100000000, 0.620166780000000, 0.386805110000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 14 coordinates: [ 0.379833220000000, 0.886805110000000, 0.853202900000000 ] mass: 24.305000 reduced_to: 14 - symbol: Mg # 15 coordinates: [ 0.613194890000000, 0.853202900000000, 0.620166780000000 ] mass: 24.305000 reduced_to: 15 - symbol: Mg # 16 coordinates: [ 0.620166780000000, 0.613194890000000, 0.853202900000000 ] mass: 24.305000 reduced_to: 16 - symbol: Mg # 17 coordinates: [ 0.613194890000000, 0.146797100000000, 0.879833220000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 18 coordinates: [ 0.620166780000000, 0.386805110000000, 0.646797100000000 ] mass: 24.305000 reduced_to: 18 - symbol: Mg # 19 coordinates: [ 0.386805110000000, 0.646797100000000, 0.620166780000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 20 coordinates: [ 0.386805110000000, 0.353202900000000, 0.879833220000000 ] mass: 24.305000 reduced_to: 20 - symbol: Mg # 21 coordinates: [ 0.379833220000000, 0.113194890000000, 0.646797100000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 22 coordinates: [ 0.853202900000000, 0.620166780000000, 0.613194890000000 ] mass: 24.305000 reduced_to: 22 - symbol: Mg # 23 coordinates: [ 0.146797100000000, 0.879833220000000, 0.613194890000000 ] mass: 24.305000 reduced_to: 23 - symbol: Mg # 24 coordinates: [ 0.353202900000000, 0.879833220000000, 0.386805110000000 ] mass: 24.305000 reduced_to: 24 - symbol: Mg # 25 coordinates: [ 0.353202900000000, 0.379833220000000, 0.613194890000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 26 coordinates: [ 0.620166780000000, 0.113194890000000, 0.146797100000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 27 coordinates: [ 0.386805110000000, 0.146797100000000, 0.379833220000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 28 coordinates: [ 0.379833220000000, 0.386805110000000, 0.146797100000000 ] mass: 24.305000 reduced_to: 4 - symbol: Mg # 29 coordinates: [ 0.386805110000000, 0.853202900000000, 0.120166780000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 30 coordinates: [ 0.379833220000000, 0.613194890000000, 0.353202900000000 ] mass: 24.305000 reduced_to: 6 - symbol: Mg # 31 coordinates: [ 0.613194890000000, 0.353202900000000, 0.379833220000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 32 coordinates: [ 0.613194890000000, 0.646797100000000, 0.120166780000000 ] mass: 24.305000 reduced_to: 8 - symbol: Mg # 33 coordinates: [ 0.620166780000000, 0.886805110000000, 0.353202900000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 34 coordinates: [ 0.146797100000000, 0.379833220000000, 0.386805110000000 ] mass: 24.305000 reduced_to: 10 - symbol: Mg # 35 coordinates: [ 0.853202900000000, 0.120166780000000, 0.386805110000000 ] mass: 24.305000 reduced_to: 11 - symbol: Mg # 36 coordinates: [ 0.646797100000000, 0.120166780000000, 0.613194890000000 ] mass: 24.305000 reduced_to: 12 - symbol: Mg # 37 coordinates: [ 0.146797100000000, 0.120166780000000, 0.886805110000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 38 coordinates: [ 0.879833220000000, 0.386805110000000, 0.353202900000000 ] mass: 24.305000 reduced_to: 14 - symbol: Mg # 39 coordinates: [ 0.113194890000000, 0.353202900000000, 0.120166780000000 ] mass: 24.305000 reduced_to: 15 - symbol: Mg # 40 coordinates: [ 0.120166780000000, 0.113194890000000, 0.353202900000000 ] mass: 24.305000 reduced_to: 16 - symbol: Mg # 41 coordinates: [ 0.113194890000000, 0.646797100000000, 0.379833220000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 42 coordinates: [ 0.120166780000000, 0.886805110000000, 0.146797100000000 ] mass: 24.305000 reduced_to: 18 - symbol: Mg # 43 coordinates: [ 0.886805110000000, 0.146797100000000, 0.120166780000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 44 coordinates: [ 0.886805110000000, 0.853202900000000, 0.379833220000000 ] mass: 24.305000 reduced_to: 20 - symbol: Mg # 45 coordinates: [ 0.879833220000000, 0.613194890000000, 0.146797100000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 46 coordinates: [ 0.353202900000000, 0.120166780000000, 0.113194890000000 ] mass: 24.305000 reduced_to: 22 - symbol: Mg # 47 coordinates: [ 0.646797100000000, 0.379833220000000, 0.113194890000000 ] mass: 24.305000 reduced_to: 23 - symbol: Mg # 48 coordinates: [ 0.853202900000000, 0.379833220000000, 0.886805110000000 ] mass: 24.305000 reduced_to: 24 - symbol: P # 49 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 50 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 50 - symbol: P # 51 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 51 - symbol: P # 52 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 52 - symbol: P # 53 coordinates: [ 0.000000000000000, 0.750000000000000, 0.524484820000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 54 coordinates: [ 0.250000000000000, 0.024484820000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 54 - symbol: P # 55 coordinates: [ 0.475515180000000, 0.500000000000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 56 coordinates: [ 0.250000000000000, 0.975515180000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 56 - symbol: P # 57 coordinates: [ 0.024484820000000, 0.500000000000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 57 - 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symbol: P # 76 coordinates: [ 0.750000000000000, 0.975515180000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 60 - symbol: P # 77 coordinates: [ 0.524484820000000, 0.500000000000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 61 - symbol: P # 78 coordinates: [ 0.750000000000000, 0.024484820000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 62 - symbol: P # 79 coordinates: [ 0.975515180000000, 0.500000000000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 63 - symbol: P # 80 coordinates: [ 0.500000000000000, 0.250000000000000, 0.524484820000000 ] mass: 30.973762 reduced_to: 64supercell: lattice: - [ 11.984792890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.984792890000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.984792890000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.853202900000000, 0.879833220000000, 0.113194890000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.120166780000000, 0.613194890000000, 0.646797100000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 3 coordinates: [ 0.886805110000000, 0.646797100000000, 0.879833220000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 4 coordinates: [ 0.879833220000000, 0.886805110000000, 0.646797100000000 ] mass: 24.305000 reduced_to: 4 - symbol: Mg # 5 coordinates: [ 0.886805110000000, 0.353202900000000, 0.620166780000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.879833220000000, 0.113194890000000, 0.853202900000000 ] mass: 24.305000 reduced_to: 6 - symbol: Mg # 7 coordinates: [ 0.113194890000000, 0.853202900000000, 0.879833220000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 8 coordinates: [ 0.113194890000000, 0.146797100000000, 0.620166780000000 ] mass: 24.305000 reduced_to: 8 - symbol: Mg # 9 coordinates: [ 0.120166780000000, 0.386805110000000, 0.853202900000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.646797100000000, 0.879833220000000, 0.886805110000000 ] mass: 24.305000 reduced_to: 10 - symbol: Mg # 11 coordinates: [ 0.353202900000000, 0.620166780000000, 0.886805110000000 ] mass: 24.305000 reduced_to: 11 - symbol: Mg # 12 coordinates: [ 0.146797100000000, 0.620166780000000, 0.113194890000000 ] mass: 24.305000 reduced_to: 12 - symbol: Mg # 13 coordinates: [ 0.646797100000000, 0.620166780000000, 0.386805110000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 14 coordinates: [ 0.379833220000000, 0.886805110000000, 0.853202900000000 ] mass: 24.305000 reduced_to: 14 - symbol: Mg # 15 coordinates: [ 0.613194890000000, 0.853202900000000, 0.620166780000000 ] mass: 24.305000 reduced_to: 15 - symbol: Mg # 16 coordinates: [ 0.620166780000000, 0.613194890000000, 0.853202900000000 ] mass: 24.305000 reduced_to: 16 - symbol: Mg # 17 coordinates: [ 0.613194890000000, 0.146797100000000, 0.879833220000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 18 coordinates: [ 0.620166780000000, 0.386805110000000, 0.646797100000000 ] mass: 24.305000 reduced_to: 18 - symbol: Mg # 19 coordinates: [ 0.386805110000000, 0.646797100000000, 0.620166780000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 20 coordinates: [ 0.386805110000000, 0.353202900000000, 0.879833220000000 ] mass: 24.305000 reduced_to: 20 - symbol: Mg # 21 coordinates: [ 0.379833220000000, 0.113194890000000, 0.646797100000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 22 coordinates: [ 0.853202900000000, 0.620166780000000, 0.613194890000000 ] mass: 24.305000 reduced_to: 22 - symbol: Mg # 23 coordinates: [ 0.146797100000000, 0.879833220000000, 0.613194890000000 ] mass: 24.305000 reduced_to: 23 - symbol: Mg # 24 coordinates: [ 0.353202900000000, 0.879833220000000, 0.386805110000000 ] mass: 24.305000 reduced_to: 24 - symbol: Mg # 25 coordinates: [ 0.353202900000000, 0.379833220000000, 0.613194890000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 26 coordinates: [ 0.620166780000000, 0.113194890000000, 0.146797100000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 27 coordinates: [ 0.386805110000000, 0.146797100000000, 0.379833220000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 28 coordinates: [ 0.379833220000000, 0.386805110000000, 0.146797100000000 ] mass: 24.305000 reduced_to: 4 - symbol: Mg # 29 coordinates: [ 0.386805110000000, 0.853202900000000, 0.120166780000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 30 coordinates: [ 0.379833220000000, 0.613194890000000, 0.353202900000000 ] mass: 24.305000 reduced_to: 6 - symbol: Mg # 31 coordinates: [ 0.613194890000000, 0.353202900000000, 0.379833220000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 32 coordinates: [ 0.613194890000000, 0.646797100000000, 0.120166780000000 ] mass: 24.305000 reduced_to: 8 - symbol: Mg # 33 coordinates: [ 0.620166780000000, 0.886805110000000, 0.353202900000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 34 coordinates: [ 0.146797100000000, 0.379833220000000, 0.386805110000000 ] mass: 24.305000 reduced_to: 10 - symbol: Mg # 35 coordinates: [ 0.853202900000000, 0.120166780000000, 0.386805110000000 ] mass: 24.305000 reduced_to: 11 - symbol: Mg # 36 coordinates: [ 0.646797100000000, 0.120166780000000, 0.613194890000000 ] mass: 24.305000 reduced_to: 12 - symbol: Mg # 37 coordinates: [ 0.146797100000000, 0.120166780000000, 0.886805110000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 38 coordinates: [ 0.879833220000000, 0.386805110000000, 0.353202900000000 ] mass: 24.305000 reduced_to: 14 - symbol: Mg # 39 coordinates: [ 0.113194890000000, 0.353202900000000, 0.120166780000000 ] mass: 24.305000 reduced_to: 15 - symbol: Mg # 40 coordinates: [ 0.120166780000000, 0.113194890000000, 0.353202900000000 ] mass: 24.305000 reduced_to: 16 - symbol: Mg # 41 coordinates: [ 0.113194890000000, 0.646797100000000, 0.379833220000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 42 coordinates: [ 0.120166780000000, 0.886805110000000, 0.146797100000000 ] mass: 24.305000 reduced_to: 18 - symbol: Mg # 43 coordinates: [ 0.886805110000000, 0.146797100000000, 0.120166780000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 44 coordinates: [ 0.886805110000000, 0.853202900000000, 0.379833220000000 ] mass: 24.305000 reduced_to: 20 - symbol: Mg # 45 coordinates: [ 0.879833220000000, 0.613194890000000, 0.146797100000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 46 coordinates: [ 0.353202900000000, 0.120166780000000, 0.113194890000000 ] mass: 24.305000 reduced_to: 22 - symbol: Mg # 47 coordinates: [ 0.646797100000000, 0.379833220000000, 0.113194890000000 ] mass: 24.305000 reduced_to: 23 - 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