# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/20d95ef4-ab4d-4d1c-a123-f7e9041bc083/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 LiMgPO4 / Pnma (62) / materials id 9625](https://mdr.nims.go.jp/datasets/58990852-60dd-4fe1-bbf2-97411df4d98b) ## 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, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.131905880000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.889680960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.678145260000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: O # 5 coordinates: [ 0.665928510000000, 0.542498510000000, 0.779143560000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.334071490000000, 0.457501490000000, 0.220856440000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.165928510000000, 0.542498510000000, 0.720856440000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.665928510000000, 0.957501490000000, 0.779143560000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.834071490000000, 0.042498510000000, 0.279143560000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.900278550000000, 0.250000000000000, 0.744718170000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.834071490000000, 0.457501490000000, 0.279143560000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.334071490000000, 0.042498510000000, 0.220856440000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.099721450000000, 0.750000000000000, 0.255281830000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.400278550000000, 0.250000000000000, 0.755281830000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.451651470000000, 0.750000000000000, 0.797923190000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.599721450000000, 0.750000000000000, 0.244718170000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.951651470000000, 0.750000000000000, 0.702076810000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.048348530000000, 0.250000000000000, 0.297923190000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.548348530000000, 0.250000000000000, 0.202076810000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.165928510000000, 0.957501490000000, 0.720856440000000 ] mass: 15.999400 - symbol: Mg # 21 coordinates: [ 0.277224220000000, 0.750000000000000, 0.017252290000000 ] mass: 24.305000 - symbol: Mg # 22 coordinates: [ 0.722775780000000, 0.250000000000000, 0.982747710000000 ] mass: 24.305000 - symbol: Mg # 23 coordinates: [ 0.777224220000000, 0.750000000000000, 0.482747710000000 ] mass: 24.305000 - symbol: Mg # 24 coordinates: [ 0.222775780000000, 0.250000000000000, 0.517252290000000 ] mass: 24.305000 - symbol: P # 25 coordinates: [ 0.406042320000000, 0.250000000000000, 0.082482580000000 ] mass: 30.973762 - symbol: P # 26 coordinates: [ 0.906042320000000, 0.250000000000000, 0.417517420000000 ] mass: 30.973762 - symbol: P # 27 coordinates: [ 0.593957680000000, 0.750000000000000, 0.917517420000000 ] mass: 30.973762 - symbol: P # 28 coordinates: [ 0.093957680000000, 0.750000000000000, 0.582482580000000 ] mass: 30.973762 reciprocal_lattice: # without 2pi - [ 0.098698113843908, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.169788483755154, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.213759929293004 ] # c*unit_cell: lattice: - [ 10.131905880000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.889680960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.678145260000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.665928510000000, 0.542498510000000, 0.779143560000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.334071490000000, 0.457501490000000, 0.220856440000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.165928510000000, 0.542498510000000, 0.720856440000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.665928510000000, 0.957501490000000, 0.779143560000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.834071490000000, 0.042498510000000, 0.279143560000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.900278550000000, 0.250000000000000, 0.744718170000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.834071490000000, 0.457501490000000, 0.279143560000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.334071490000000, 0.042498510000000, 0.220856440000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.099721450000000, 0.750000000000000, 0.255281830000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.400278550000000, 0.250000000000000, 0.755281830000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.451651470000000, 0.750000000000000, 0.797923190000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.599721450000000, 0.750000000000000, 0.244718170000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.951651470000000, 0.750000000000000, 0.702076810000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.048348530000000, 0.250000000000000, 0.297923190000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.548348530000000, 0.250000000000000, 0.202076810000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.165928510000000, 0.957501490000000, 0.720856440000000 ] mass: 15.999400 reduced_to: 20 - symbol: Mg # 21 coordinates: [ 0.277224220000000, 0.750000000000000, 0.017252290000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 22 coordinates: [ 0.722775780000000, 0.250000000000000, 0.982747710000000 ] mass: 24.305000 reduced_to: 22 - symbol: Mg # 23 coordinates: [ 0.777224220000000, 0.750000000000000, 0.482747710000000 ] mass: 24.305000 reduced_to: 23 - symbol: Mg # 24 coordinates: [ 0.222775780000000, 0.250000000000000, 0.517252290000000 ] mass: 24.305000 reduced_to: 24 - symbol: P # 25 coordinates: [ 0.406042320000000, 0.250000000000000, 0.082482580000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.906042320000000, 0.250000000000000, 0.417517420000000 ] mass: 30.973762 reduced_to: 26 - symbol: P # 27 coordinates: [ 0.593957680000000, 0.750000000000000, 0.917517420000000 ] mass: 30.973762 reduced_to: 27 - symbol: P # 28 coordinates: [ 0.093957680000000, 0.750000000000000, 0.582482580000000 ] mass: 30.973762 reduced_to: 28supercell: lattice: - [ 10.131905880000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.779361919999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.356290520000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.665928510000000, 0.271249255000000, 0.389571780000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.665928510000000, 0.771249255000000, 0.389571780000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.665928510000000, 0.271249255000000, 0.889571780000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.665928510000000, 0.771249255000000, 0.889571780000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.334071490000000, 0.228750745000000, 0.110428220000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.334071490000000, 0.728750745000000, 0.110428220000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.334071490000000, 0.228750745000000, 0.610428220000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.334071490000000, 0.728750745000000, 0.610428220000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.165928510000000, 0.271249255000000, 0.360428220000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.165928510000000, 0.771249255000000, 0.360428220000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.165928510000000, 0.271249255000000, 0.860428220000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.165928510000000, 0.771249255000000, 0.860428220000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.665928510000000, 0.478750745000000, 0.389571780000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.665928510000000, 0.978750745000000, 0.389571780000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.665928510000000, 0.478750745000000, 0.889571780000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.665928510000000, 0.978750745000000, 0.889571780000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.834071490000000, 0.021249255000000, 0.139571780000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.834071490000000, 0.521249255000000, 0.139571780000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.834071490000000, 0.021249255000000, 0.639571780000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.834071490000000, 0.521249255000000, 0.639571780000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.900278550000000, 0.125000000000000, 0.372359085000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.900278550000000, 0.625000000000000, 0.372359085000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.900278550000000, 0.125000000000000, 0.872359085000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.900278550000000, 0.625000000000000, 0.872359085000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.834071490000000, 0.228750745000000, 0.139571780000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.834071490000000, 0.728750745000000, 0.139571780000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.834071490000000, 0.228750745000000, 0.639571780000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.834071490000000, 0.728750745000000, 0.639571780000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.334071490000000, 0.021249255000000, 0.110428220000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.334071490000000, 0.521249255000000, 0.110428220000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.334071490000000, 0.021249255000000, 0.610428220000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.334071490000000, 0.521249255000000, 0.610428220000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.099721450000000, 0.375000000000000, 0.127640915000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.099721450000000, 0.875000000000000, 0.127640915000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.099721450000000, 0.375000000000000, 0.627640915000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.099721450000000, 0.875000000000000, 0.627640915000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.400278550000000, 0.125000000000000, 0.377640915000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.400278550000000, 0.625000000000000, 0.377640915000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.400278550000000, 0.125000000000000, 0.877640915000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.400278550000000, 0.625000000000000, 0.877640915000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.451651470000000, 0.375000000000000, 0.398961595000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.451651470000000, 0.875000000000000, 0.398961595000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.451651470000000, 0.375000000000000, 0.898961595000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.451651470000000, 0.875000000000000, 0.898961595000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.599721450000000, 0.375000000000000, 0.122359085000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.599721450000000, 0.875000000000000, 0.122359085000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.599721450000000, 0.375000000000000, 0.622359085000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.599721450000000, 0.875000000000000, 0.622359085000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.951651470000000, 0.375000000000000, 0.351038405000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.951651470000000, 0.875000000000000, 0.351038405000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.951651470000000, 0.375000000000000, 0.851038405000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.951651470000000, 0.875000000000000, 0.851038405000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.048348530000000, 0.125000000000000, 0.148961595000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.048348530000000, 0.625000000000000, 0.148961595000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.048348530000000, 0.125000000000000, 0.648961595000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.048348530000000, 0.625000000000000, 0.648961595000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.548348530000000, 0.125000000000000, 0.101038405000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.548348530000000, 0.625000000000000, 0.101038405000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.548348530000000, 0.125000000000000, 0.601038405000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.548348530000000, 0.625000000000000, 0.601038405000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.165928510000000, 0.478750745000000, 0.360428220000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.165928510000000, 0.978750745000000, 0.360428220000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.165928510000000, 0.478750745000000, 0.860428220000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.165928510000000, 0.978750745000000, 0.860428220000000 ] mass: 15.999400 reduced_to: 77 - symbol: Mg # 81 coordinates: [ 0.277224220000000, 0.375000000000000, 0.008626145000000 ] mass: 24.305000 reduced_to: 81 - symbol: Mg # 82 coordinates: [ 0.277224220000000, 0.875000000000000, 0.008626145000000 ] mass: 24.305000 reduced_to: 81 - symbol: Mg # 83 coordinates: [ 0.277224220000000, 0.375000000000000, 0.508626145000000 ] mass: 24.305000 reduced_to: 81 - symbol: Mg # 84 coordinates: [ 0.277224220000000, 0.875000000000000, 0.508626145000000 ] mass: 24.305000 reduced_to: 81 - symbol: Mg # 85 coordinates: [ 0.722775780000000, 0.125000000000000, 0.491373855000000 ] mass: 24.305000 reduced_to: 85 - symbol: Mg # 86 coordinates: [ 0.722775780000000, 0.625000000000000, 0.491373855000000 ] mass: 24.305000 reduced_to: 85 - symbol: Mg # 87 coordinates: [ 0.722775780000000, 0.125000000000000, 0.991373855000000 ] mass: 24.305000 reduced_to: 85 - symbol: Mg # 88 coordinates: [ 0.722775780000000, 0.625000000000000, 0.991373855000000 ] mass: 24.305000 reduced_to: 85 - symbol: Mg # 89 coordinates: [ 0.777224220000000, 0.375000000000000, 0.241373855000000 ] mass: 24.305000 reduced_to: 89 - symbol: Mg # 90 coordinates: [ 0.777224220000000, 0.875000000000000, 0.241373855000000 ] mass: 24.305000 reduced_to: 89 - symbol: Mg # 91 coordinates: [ 0.777224220000000, 0.375000000000000, 0.741373855000000 ] mass: 24.305000 reduced_to: 89 - symbol: Mg # 92 coordinates: [ 0.777224220000000, 0.875000000000000, 0.741373855000000 ] mass: 24.305000 reduced_to: 89 - symbol: Mg # 93 coordinates: [ 0.222775780000000, 0.125000000000000, 0.258626145000000 ] mass: 24.305000 reduced_to: 93 - symbol: Mg # 94 coordinates: [ 0.222775780000000, 0.625000000000000, 0.258626145000000 ] mass: 24.305000 reduced_to: 93 - symbol: Mg # 95 coordinates: [ 0.222775780000000, 0.125000000000000, 0.758626145000000 ] mass: 24.305000 reduced_to: 93 - symbol: Mg # 96 coordinates: [ 0.222775780000000, 0.625000000000000, 0.758626145000000 ] mass: 24.305000 reduced_to: 93 - symbol: P # 97 coordinates: [ 0.406042320000000, 0.125000000000000, 0.041241290000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 98 coordinates: [ 0.406042320000000, 0.625000000000000, 0.041241290000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 99 coordinates: [ 0.406042320000000, 0.125000000000000, 0.541241290000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 100 coordinates: [ 0.406042320000000, 0.625000000000000, 0.541241290000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 101 coordinates: [ 0.906042320000000, 0.125000000000000, 0.208758710000000 ] mass: 30.973762 reduced_to: 101 - symbol: P # 102 coordinates: [ 0.906042320000000, 0.625000000000000, 0.208758710000000 ] mass: 30.973762 reduced_to: 101 - symbol: P # 103 coordinates: [ 0.906042320000000, 0.125000000000000, 0.708758710000000 ] mass: 30.973762 reduced_to: 101 - symbol: P # 104 coordinates: [ 0.906042320000000, 0.625000000000000, 0.708758710000000 ] mass: 30.973762 reduced_to: 101 - symbol: P # 105 coordinates: [ 0.593957680000000, 0.375000000000000, 0.458758710000000 ] mass: 30.973762 reduced_to: 105 - symbol: P # 106 coordinates: [ 0.593957680000000, 0.875000000000000, 0.458758710000000 ] mass: 30.973762 reduced_to: 105 - symbol: P # 107 coordinates: [ 0.593957680000000, 0.375000000000000, 0.958758710000000 ] mass: 30.973762 reduced_to: 105 - symbol: P # 108 coordinates: [ 0.593957680000000, 0.875000000000000, 0.958758710000000 ] mass: 30.973762 reduced_to: 105 - symbol: P # 109 coordinates: [ 0.093957680000000, 0.375000000000000, 0.291241290000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 110 coordinates: [ 0.093957680000000, 0.875000000000000, 0.291241290000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 111 coordinates: [ 0.093957680000000, 0.375000000000000, 0.791241290000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 112 coordinates: [ 0.093957680000000, 0.875000000000000, 0.791241290000000 ] mass: 30.973762 reduced_to: 109born_effective_charge:- # 1 (Li) - [ 0.912725570000000, -0.211177990000000, -0.062906280000000 ] - [ -0.172798890000000, 1.046122230000000, 0.114364850000000 ] - [ 0.021145390000000, -0.005929770000000, 1.297538900000000 ]- # 2 (Li) - [ 0.912725570000000, -0.211177990000000, 0.062906280000000 ] - [ -0.172798890000000, 1.046122230000000, -0.114364850000000 ] - [ -0.021145390000000, 0.005929770000000, 1.297538900000000 ]- # 3 (Li) - [ 0.912725570000000, 0.211177990000000, -0.062906280000000 ] - [ 0.172798890000000, 1.046122230000000, -0.114364850000000 ] - [ 0.021145390000000, 0.005929770000000, 1.297538900000000 ]- # 4 (Li) - [ 0.912725570000000, 0.211177990000000, 0.062906280000000 ] - [ 0.172798890000000, 1.046122230000000, 0.114364850000000 ] - [ -0.021145390000000, -0.005929770000000, 1.297538900000000 ]- # 5 (O) - [ -1.473145460000000, 0.308224580000000, 0.226744740000000 ] - 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[ -0.388684520000000, -1.922734940000000, -0.178886640000000 ] - [ -0.221389740000000, -0.115063440000000, -1.446747880000000 ]- # 21 (Mg) - [ 2.348805260000000, 0.000000000000000, 0.061805720000000 ] - [ 0.000000000000000, 2.121235730000000, 0.000000000000000 ] - [ -0.058014490000000, 0.000000000000000, 1.997327310000000 ]- # 22 (Mg) - [ 2.348805260000000, 0.000000000000000, 0.061805720000000 ] - [ 0.000000000000000, 2.121235730000000, 0.000000000000000 ] - [ -0.058014490000000, 0.000000000000000, 1.997327310000000 ]- # 23 (Mg) - [ 2.348805260000000, 0.000000000000000, -0.061805720000000 ] - [ 0.000000000000000, 2.121235730000000, 0.000000000000000 ] - [ 0.058014490000000, 0.000000000000000, 1.997327310000000 ]- # 24 (Mg) - [ 2.348805260000000, 0.000000000000000, -0.061805720000000 ] - [ 0.000000000000000, 2.121235730000000, 0.000000000000000 ] - [ 0.058014490000000, 0.000000000000000, 1.997327310000000 ]- # 25 (P) - [ 3.014930800000000, 0.000000000000000, -0.027851020000000 ] - [ 0.000000000000000, 3.171318370000000, 0.000000000000000 ] - 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