# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/36436d3d-6f6f-4580-832f-a2f3d2a97baa/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 NaMgF3 / Pnma (62) / materials id 2955](https://mdr.nims.go.jp/datasets/2c173394-9eb2-42d0-a9ba-5491504161bf) ## 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:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.505067720000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.666155040000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.354223370000000 ] # c points: - symbol: F # 1 coordinates: [ 0.295475690000000, 0.450985900000000, 0.701838860000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.204524310000000, 0.549014100000000, 0.201838860000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.795475690000000, 0.049014100000000, 0.798161140000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.704524310000000, 0.950985900000000, 0.298161140000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.704524310000000, 0.549014100000000, 0.298161140000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.795475690000000, 0.450985900000000, 0.798161140000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.204524310000000, 0.950985900000000, 0.201838860000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.295475690000000, 0.049014100000000, 0.701838860000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.469164400000000, 0.250000000000000, 0.093493850000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.030835600000000, 0.750000000000000, 0.593493850000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.969164400000000, 0.250000000000000, 0.406506150000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.530835600000000, 0.750000000000000, 0.906506150000000 ] mass: 18.998403 - symbol: Na # 13 coordinates: [ 0.950889350000000, 0.750000000000000, 0.012725060000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.549110650000000, 0.250000000000000, 0.512725060000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.450889350000000, 0.750000000000000, 0.487274940000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.049110650000000, 0.250000000000000, 0.987274940000000 ] mass: 22.989769 - symbol: Mg # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 - symbol: Mg # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 - symbol: Mg # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reciprocal_lattice: # without 2pi - [ 0.181650808103047, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.130443487613055, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.186768450043204 ] # c*unit_cell: lattice: - [ 5.505067720000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.666155040000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.354223370000000 ] # c points: - symbol: F # 1 coordinates: [ 0.295475690000000, 0.450985900000000, 0.701838860000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.204524310000000, 0.549014100000000, 0.201838860000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.795475690000000, 0.049014100000000, 0.798161140000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.704524310000000, 0.950985900000000, 0.298161140000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.704524310000000, 0.549014100000000, 0.298161140000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.795475690000000, 0.450985900000000, 0.798161140000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.204524310000000, 0.950985900000000, 0.201838860000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.295475690000000, 0.049014100000000, 0.701838860000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.469164400000000, 0.250000000000000, 0.093493850000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.030835600000000, 0.750000000000000, 0.593493850000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.969164400000000, 0.250000000000000, 0.406506150000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.530835600000000, 0.750000000000000, 0.906506150000000 ] mass: 18.998403 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.950889350000000, 0.750000000000000, 0.012725060000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.549110650000000, 0.250000000000000, 0.512725060000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.450889350000000, 0.750000000000000, 0.487274940000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.049110650000000, 0.250000000000000, 0.987274940000000 ] mass: 22.989769 reduced_to: 16 - symbol: Mg # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 18 - symbol: Mg # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 20supercell: lattice: - [ 11.010135440000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.666155040000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.708446739999999 ] # c points: - symbol: F # 1 coordinates: [ 0.147737845000000, 0.450985900000000, 0.350919430000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.647737845000000, 0.450985900000000, 0.350919430000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.147737845000000, 0.450985900000000, 0.850919430000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.647737845000000, 0.450985900000000, 0.850919430000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.102262155000000, 0.549014100000000, 0.100919430000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.602262155000000, 0.549014100000000, 0.100919430000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 7 coordinates: [ 0.102262155000000, 0.549014100000000, 0.600919430000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 8 coordinates: [ 0.602262155000000, 0.549014100000000, 0.600919430000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 9 coordinates: [ 0.397737845000000, 0.049014100000000, 0.399080570000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.897737845000000, 0.049014100000000, 0.399080570000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.397737845000000, 0.049014100000000, 0.899080570000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 12 coordinates: [ 0.897737845000000, 0.049014100000000, 0.899080570000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 13 coordinates: [ 0.352262155000000, 0.950985900000000, 0.149080570000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.852262155000000, 0.950985900000000, 0.149080570000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 15 coordinates: [ 0.352262155000000, 0.950985900000000, 0.649080570000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 16 coordinates: [ 0.852262155000000, 0.950985900000000, 0.649080570000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 17 coordinates: [ 0.352262155000000, 0.549014100000000, 0.149080570000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.852262155000000, 0.549014100000000, 0.149080570000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 19 coordinates: [ 0.352262155000000, 0.549014100000000, 0.649080570000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 20 coordinates: [ 0.852262155000000, 0.549014100000000, 0.649080570000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 21 coordinates: [ 0.397737845000000, 0.450985900000000, 0.399080570000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.897737845000000, 0.450985900000000, 0.399080570000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 23 coordinates: [ 0.397737845000000, 0.450985900000000, 0.899080570000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 24 coordinates: [ 0.897737845000000, 0.450985900000000, 0.899080570000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 25 coordinates: [ 0.102262155000000, 0.950985900000000, 0.100919430000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.602262155000000, 0.950985900000000, 0.100919430000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.102262155000000, 0.950985900000000, 0.600919430000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 28 coordinates: [ 0.602262155000000, 0.950985900000000, 0.600919430000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 29 coordinates: [ 0.147737845000000, 0.049014100000000, 0.350919430000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.647737845000000, 0.049014100000000, 0.350919430000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 31 coordinates: [ 0.147737845000000, 0.049014100000000, 0.850919430000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 32 coordinates: [ 0.647737845000000, 0.049014100000000, 0.850919430000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 33 coordinates: [ 0.234582200000000, 0.250000000000000, 0.046746925000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.734582200000000, 0.250000000000000, 0.046746925000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.234582200000000, 0.250000000000000, 0.546746925000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 36 coordinates: [ 0.734582200000000, 0.250000000000000, 0.546746925000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 37 coordinates: [ 0.015417800000000, 0.750000000000000, 0.296746925000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.515417800000000, 0.750000000000000, 0.296746925000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.015417800000000, 0.750000000000000, 0.796746925000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 40 coordinates: [ 0.515417800000000, 0.750000000000000, 0.796746925000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 41 coordinates: [ 0.484582200000000, 0.250000000000000, 0.203253075000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.984582200000000, 0.250000000000000, 0.203253075000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.484582200000000, 0.250000000000000, 0.703253075000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 44 coordinates: [ 0.984582200000000, 0.250000000000000, 0.703253075000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 45 coordinates: [ 0.265417800000000, 0.750000000000000, 0.453253075000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.765417800000000, 0.750000000000000, 0.453253075000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 47 coordinates: [ 0.265417800000000, 0.750000000000000, 0.953253075000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 48 coordinates: [ 0.765417800000000, 0.750000000000000, 0.953253075000000 ] mass: 18.998403 reduced_to: 45 - symbol: Na # 49 coordinates: [ 0.475444675000000, 0.750000000000000, 0.006362530000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 50 coordinates: [ 0.975444675000000, 0.750000000000000, 0.006362530000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 51 coordinates: [ 0.475444675000000, 0.750000000000000, 0.506362530000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 52 coordinates: [ 0.975444675000000, 0.750000000000000, 0.506362530000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 53 coordinates: [ 0.274555325000000, 0.250000000000000, 0.256362530000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 54 coordinates: [ 0.774555325000000, 0.250000000000000, 0.256362530000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 55 coordinates: [ 0.274555325000000, 0.250000000000000, 0.756362530000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 56 coordinates: [ 0.774555325000000, 0.250000000000000, 0.756362530000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 57 coordinates: [ 0.225444675000000, 0.750000000000000, 0.243637470000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 58 coordinates: [ 0.725444675000000, 0.750000000000000, 0.243637470000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 59 coordinates: [ 0.225444675000000, 0.750000000000000, 0.743637470000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 60 coordinates: [ 0.725444675000000, 0.750000000000000, 0.743637470000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 61 coordinates: [ 0.024555325000000, 0.250000000000000, 0.493637470000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 62 coordinates: [ 0.524555325000000, 0.250000000000000, 0.493637470000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 63 coordinates: [ 0.024555325000000, 0.250000000000000, 0.993637470000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 64 coordinates: [ 0.524555325000000, 0.250000000000000, 0.993637470000000 ] mass: 22.989769 reduced_to: 61 - symbol: Mg # 65 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 66 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 67 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 68 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 69 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 69 - symbol: Mg # 70 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 69 - symbol: Mg # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 69 - symbol: Mg # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 69 - symbol: Mg # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 75 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 76 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 73 - symbol: Mg # 77 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 77 - symbol: Mg # 78 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 77 - symbol: Mg # 79 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 77 - symbol: Mg # 80 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 77born_effective_charge:- # 1 (F) - [ -1.078013330000000, 0.009694070000000, -0.172827850000000 ] - [ 0.005939260000000, -0.897967020000000, 0.013488300000000 ] - [ -0.171044450000000, 0.013292400000000, -1.060400880000000 ]- # 2 (F) - [ -1.078013330000000, 0.009694070000000, 0.172827850000000 ] - [ 0.005939260000000, -0.897967020000000, -0.013488300000000 ] - [ 0.171044450000000, -0.013292400000000, -1.060400880000000 ]- # 3 (F) - [ -1.078013330000000, -0.009694070000000, 0.172827850000000 ] - [ -0.005939260000000, -0.897967020000000, 0.013488300000000 ] - [ 0.171044450000000, 0.013292400000000, -1.060400880000000 ]- # 4 (F) - [ -1.078013330000000, -0.009694070000000, -0.172827850000000 ] - [ -0.005939260000000, -0.897967020000000, -0.013488300000000 ] - [ -0.171044450000000, -0.013292400000000, -1.060400880000000 ]- # 5 (F) - [ -1.078013330000000, 0.009694070000000, -0.172827850000000 ] - [ 0.005939260000000, -0.897967020000000, 0.013488300000000 ] - [ -0.171044450000000, 0.013292400000000, -1.060400880000000 ]- # 6 (F) - [ -1.078013330000000, 0.009694070000000, 0.172827850000000 ] - [ 0.005939260000000, -0.897967020000000, -0.013488300000000 ] - [ 0.171044450000000, -0.013292400000000, -1.060400880000000 ]- # 7 (F) - [ -1.078013330000000, -0.009694070000000, 0.172827850000000 ] - [ -0.005939260000000, -0.897967020000000, 0.013488300000000 ] - [ 0.171044450000000, 0.013292400000000, -1.060400880000000 ]- # 8 (F) - [ -1.078013330000000, -0.009694070000000, -0.172827850000000 ] - [ -0.005939260000000, -0.897967020000000, -0.013488300000000 ] - [ -0.171044450000000, -0.013292400000000, -1.060400880000000 ]- # 9 (F) - [ -0.874380480000000, 0.000000000000000, -0.014198640000000 ] - [ 0.000000000000000, -1.242021020000000, 0.000000000000000 ] - [ -0.005093390000000, 0.000000000000000, -0.907203120000000 ]- # 10 (F) - [ -0.874380480000000, 0.000000000000000, 0.014198640000000 ] - [ 0.000000000000000, -1.242021020000000, 0.000000000000000 ] - [ 0.005093390000000, 0.000000000000000, -0.907203120000000 ]- # 11 (F) - [ -0.874380480000000, 0.000000000000000, 0.014198640000000 ] - [ 0.000000000000000, -1.242021020000000, 0.000000000000000 ] - [ 0.005093390000000, 0.000000000000000, -0.907203120000000 ]- # 12 (F) - [ -0.874380480000000, 0.000000000000000, -0.014198640000000 ] - [ 0.000000000000000, -1.242021020000000, 0.000000000000000 ] - [ -0.005093390000000, 0.000000000000000, -0.907203120000000 ]- # 13 (Na) - [ 1.071225790000000, 0.000000000000000, 0.010067820000000 ] - [ 0.000000000000000, 1.080826870000000, 0.000000000000000 ] - [ 0.005595170000000, 0.000000000000000, 1.072672650000000 ]- # 14 (Na) - [ 1.071225790000000, 0.000000000000000, -0.010067820000000 ] - [ 0.000000000000000, 1.080826870000000, 0.000000000000000 ] - [ -0.005595170000000, 0.000000000000000, 1.072672650000000 ]- # 15 (Na) - [ 1.071225790000000, 0.000000000000000, -0.010067820000000 ] - [ 0.000000000000000, 1.080826870000000, 0.000000000000000 ] - [ -0.005595170000000, 0.000000000000000, 1.072672650000000 ]- # 16 (Na) - [ 1.071225790000000, 0.000000000000000, 0.010067820000000 ] - [ 0.000000000000000, 1.080826870000000, 0.000000000000000 ] - [ 0.005595170000000, 0.000000000000000, 1.072672650000000 ]- # 17 (Mg) - [ 1.959181350000000, 0.007498660000000, 0.016120520000000 ] - [ 0.019260520000000, 1.957128180000000, -0.019086430000000 ] - [ -0.021719330000000, 0.037611670000000, 1.955332220000000 ]- # 18 (Mg) - [ 1.959181350000000, 0.007498660000000, -0.016120520000000 ] - [ 0.019260520000000, 1.957128180000000, 0.019086430000000 ] - [ 0.021719330000000, -0.037611670000000, 1.955332220000000 ]- # 19 (Mg) - [ 1.959181350000000, -0.007498660000000, -0.016120520000000 ] - [ -0.019260520000000, 1.957128180000000, -0.019086430000000 ] - [ 0.021719330000000, 0.037611670000000, 1.955332220000000 ]- # 20 (Mg) - [ 1.959181350000000, -0.007498660000000, 0.016120520000000 ] - [ -0.019260520000000, 1.957128180000000, 0.019086430000000 ] - [ -0.021719330000000, -0.037611670000000, 1.955332220000000 ]dielectric_constant: - [ 1.975785820000000, 0.000000000000000, 0.000000000000000 ] - 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