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trial1.gout
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********************************************************************************
* GENERAL UTILITY LATTICE PROGRAM *
* Julian Gale *
* Curtin Institute for Computation *
* School of Molecular and Life Sciences *
* Curtin University, Western Australia *
********************************************************************************
* Version = 5.2.0 * Last modified = 18th May 2020 *
********************************************************************************
* optimise - perform optimisation run *
* conp - constant pressure calculation *
* property - calculate properties for final geometry *
* defect - perform defect calculation after bulk run *
********************************************************************************
Job Started at 17:48.28 1st July 2020
Number of CPUs = 1
Total number of configurations input = 1
********************************************************************************
* Input for Configuration = 1 *
********************************************************************************
Formula = Mg4O4
Number of irreducible atoms/shells = 8
Total number atoms/shells = 8
Dimensionality = 3 : Bulk
Cartesian lattice vectors (Angstroms) :
4.212000 0.000000 0.000000
0.000000 4.212000 0.000000
0.000000 0.000000 4.212000
Cell parameters (Angstroms/Degrees):
a = 4.2120 alpha = 90.0000
b = 4.2120 beta = 90.0000
c = 4.2120 gamma = 90.0000
Initial cell volume = 74.724856 Angs**3
Temperature of configuration = 0.00 K
Pressure of configuration = 0.000 GPa
Fractional coordinates of asymmetric unit :
--------------------------------------------------------------------------------
No. Atomic x y z Charge Occupancy
Label (Frac) (Frac) (Frac) (e) (Frac)
--------------------------------------------------------------------------------
1 Mg c 0.000000 0.000000 0.000000 2.00000 1.000000
2 Mg c 0.000000 * 0.500000 * 0.500000 * 2.00000 1.000000
3 Mg1 c 0.500000 * 0.000000 * 0.500000 * 2.00000 1.000000
4 Mg c 0.500000 * 0.500000 * 0.000000 * 2.00000 1.000000
5 O c 0.500000 * 0.500000 * 0.500000 * -2.00000 1.000000
6 O c 0.500000 * 0.000000 * 0.000000 * -2.00000 1.000000
7 O c 0.000000 * 0.500000 * 0.000000 * -2.00000 1.000000
8 O c 0.000000 * 0.000000 * 0.500000 * -2.00000 1.000000
--------------------------------------------------------------------------------
********************************************************************************
* General input information *
********************************************************************************
Species output for all configurations :
--------------------------------------------------------------------------------
Species Type Atomic Atomic Charge Radii (Angs) Library
Number Mass (e) Cova Ionic VDW Symbol
--------------------------------------------------------------------------------
Mg Core 12 24.31 2.000000 1.100 0.000 1.640
O Core 8 16.00 -2.000000 0.730 0.000 1.360
Li Core 3 6.94 1.000000 0.680 0.000 0.000
--------------------------------------------------------------------------------
Lattice summation method = Ewald (3-D)
= Parry (2-D)
= Saunders et al (1-D)
Accuracy factor for lattice sums = 12.000
Analytic derivatives to be used
Time limit = Infinity
********************************************************************************
* Output for configuration 1 *
********************************************************************************
Components of energy :
--------------------------------------------------------------------------------
Interatomic potentials = 0.00000000 eV
Monopole - monopole (real) = -61.55806110 eV
Monopole - monopole (recip)= -129.62528516 eV
Monopole - monopole (total)= -191.18334626 eV
--------------------------------------------------------------------------------
Total lattice energy = -191.18334626 eV
--------------------------------------------------------------------------------
Total lattice energy = -18446.2704 kJ/(mole unit cells)
--------------------------------------------------------------------------------
Number of variables = 27
Maximum number of calculations = 1000
Maximum Hessian update interval = 10
Maximum step size = 1.000000000
Maximum parameter tolerance = 0.000010000
Maximum function tolerance = 0.000010000
Maximum gradient tolerance = 0.001000000
Maximum gradient component = 0.010000000
Symmetry not applied to optimisation
Cell parameters to be optimised using strains
Newton-Raphson optimiser to be used
BFGS hessian update to be used
Lower half triangular hessian to be used
Start of bulk optimisation :
Cycle: 0 Energy: -191.183346 Gnorm: 4.088139 CPU: 0.016
** Hessian calculated **
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! ERROR : Cell parameter has fallen below allowed limit
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
Cycle: 1 Energy: -834.985794 Gnorm: 17.854788 CPU: 0.016
** Hessian calculated **
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! ERROR : Cell parameter has fallen below allowed limit
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
Cycle: 2 Energy: -1072.387917 Gnorm: 22.931239 CPU: 0.031
** Hessian calculated **
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! ERROR : Cell parameter has fallen below allowed limit
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
Cycle: 3 Energy: -1377.287916 Gnorm: 29.451020 CPU: 0.031
** Hessian calculated **
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! ERROR : Cell parameter has fallen below allowed limit
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
Cycle: 4 Energy: -1487.018531 Gnorm: 31.797428 CPU: 0.031
** Hessian calculated **
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! ERROR : Cell parameter has fallen below allowed limit
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
Cycle: 5 Energy: -1605.491550 Gnorm: 34.330777 CPU: 0.031
** Hessian calculated **
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! ERROR : Cell parameter has fallen below allowed limit
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! ERROR : Cell parameter has fallen below allowed limit
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
Cycle: 6 Energy: -1603.642691 Gnorm: 34.291242 CPU: 0.047
** Hessian calculated **
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! ERROR : Cell parameter has fallen below allowed limit
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!! ERROR : Cell parameter has fallen below allowed limit
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
**** Conditions for a minimum have not been satisfied. However ****
**** no lower point can be found - treat results with caution ****
**** unless gradient norm is small (less than 0.1) ****
Final energy = -1601.79596032 eV
Final Gnorm = 34.25175292
Components of energy :
--------------------------------------------------------------------------------
Interatomic potentials = 0.00000000 eV
Monopole - monopole (real) = -515.75336202 eV
Monopole - monopole (recip)= -1086.04259830 eV
Monopole - monopole (total)= -1601.79596032 eV
--------------------------------------------------------------------------------
Total lattice energy = -1601.79596032 eV
--------------------------------------------------------------------------------
Total lattice energy = -154548.8245 kJ/(mole unit cells)
--------------------------------------------------------------------------------
Final fractional coordinates of atoms :
--------------------------------------------------------------------------------
No. Atomic x y z Radius
Label (Frac) (Frac) (Frac) (Angs)
--------------------------------------------------------------------------------
1 Mg c 0.000000 0.000000 0.000000 0.000000
2 Mg c 1.000000 0.500000 0.500000 0.000000
3 Mg1 c 0.500000 1.000000 0.500000 0.000000
4 Mg c 0.500000 0.500000 1.000000 0.000000
5 O c 0.500000 0.500000 0.500000 0.000000
6 O c 0.500000 1.000000 0.000000 0.000000
7 O c 1.000000 0.500000 0.000000 0.000000
8 O c 1.000000 0.000000 0.500000 0.000000
--------------------------------------------------------------------------------
Final Cartesian lattice vectors (Angstroms) :
0.502726 -0.000000 0.000000
-0.000000 0.502726 -0.000000
0.000000 -0.000000 0.502726
Final cell parameters and derivatives :
--------------------------------------------------------------------------------
a 0.502726 Angstrom dE/de1(xx) 533.931987 eV/strain
b 0.502726 Angstrom dE/de2(yy) 533.931987 eV/strain
c 0.502726 Angstrom dE/de3(zz) 533.931987 eV/strain
alpha 90.000000 Degrees dE/de4(yz) -0.000000 eV/strain
beta 90.000000 Degrees dE/de5(xz) 0.000000 eV/strain
gamma 90.000000 Degrees dE/de6(xy) -0.000000 eV/strain
--------------------------------------------------------------------------------
Primitive cell volume = 0.127056 Angs**3
Density of cell = 2107.342430 g/cm**3
Non-primitive cell volume = 0.127056 Angs**3
Final internal derivatives :
--------------------------------------------------------------------------------
No. Atomic a b c Radius
Label (eV) (eV) (eV) (eV/Angs)
--------------------------------------------------------------------------------
1 Mg c 0.000000 0.000000 0.000000 0.000000
2 Mg c 0.000000 0.000000 0.000000 0.000000
3 Mg1 c -0.000000 -0.000000 -0.000000 0.000000
4 Mg c -0.000000 0.000000 0.000000 0.000000
5 O c -0.000000 0.000000 -0.000000 0.000000
6 O c -0.000000 -0.000000 0.000000 0.000000
7 O c 0.000000 -0.000000 0.000000 0.000000
8 O c 0.000000 0.000000 -0.000000 0.000000
--------------------------------------------------------------------------------
Maximum abs 0.000000 0.000000 0.000000 0.000000
--------------------------------------------------------------------------------
Born effective charge tensors :
-------------------------------------------------------------------------------
Atom x y z
-------------------------------------------------------------------------------
1 Mg x 2.0000 0.0000 0.0000
y 0.0000 2.0000 0.0000
z 0.0000 0.0000 2.0000
-------------------------------------------------------------------------------
2 Mg x 2.0000 0.0000 0.0000
y 0.0000 2.0000 0.0000
z 0.0000 0.0000 2.0000
-------------------------------------------------------------------------------
3 Mg1 x 2.0000 0.0000 0.0000
y 0.0000 2.0000 0.0000
z 0.0000 0.0000 2.0000
-------------------------------------------------------------------------------
4 Mg x 2.0000 0.0000 0.0000
y 0.0000 2.0000 0.0000
z 0.0000 0.0000 2.0000
-------------------------------------------------------------------------------
5 O x -2.0000 0.0000 0.0000
y 0.0000 -2.0000 0.0000
z 0.0000 0.0000 -2.0000
-------------------------------------------------------------------------------
6 O x -2.0000 0.0000 0.0000
y 0.0000 -2.0000 0.0000
z 0.0000 0.0000 -2.0000
-------------------------------------------------------------------------------
7 O x -2.0000 0.0000 0.0000
y 0.0000 -2.0000 0.0000
z 0.0000 0.0000 -2.0000
-------------------------------------------------------------------------------
8 O x -2.0000 0.0000 0.0000
y 0.0000 -2.0000 0.0000
z 0.0000 0.0000 -2.0000
-------------------------------------------------------------------------------
Elastic Constant Matrix: (Units=GPa)
-------------------------------------------------------------------------------
Indices 1 2 3 4 5 6
-------------------------------------------------------------------------------
1 ****************************** -0.0000 -0.0000 0.0000
2 ****************************** 0.0000 0.0000 0.0000
3 ****************************** 0.0000 -0.0000 -0.0000
4 -0.0000 0.0000 0.0000********** -0.0000 0.0000
5 -0.0000 0.0000 -0.0000 -0.0000********** -0.0000
6 0.0000 0.0000 -0.0000 0.0000 -0.0000**********
-------------------------------------------------------------------------------
Elastic Compliance Matrix: (Units=1/GPa)
-------------------------------------------------------------------------------
Indices 1 2 3 4 5 6
-------------------------------------------------------------------------------
1 -0.000001 -0.000000 -0.000000 0.000000 -0.000000 0.000000
2 -0.000000 -0.000001 -0.000000 0.000000 0.000000 0.000000
3 -0.000000 -0.000000 -0.000001 0.000000 -0.000000 -0.000000
4 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000000
5 -0.000000 0.000000 -0.000000 0.000000 0.000001 0.000000
6 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000001
-------------------------------------------------------------------------------
Mechanical properties :
-------------------------------------------------------------------------------
Convention : Reuss Voigt Hill
-------------------------------------------------------------------------------
Bulk Modulus (GPa) = -224432.36216 -224432.36216 -224432.36216
Shear Modulus (GPa) = 6809409.23612 269318.83473 3539364.03542
-------------------------------------------------------------------------------
Velocity S-wave (km/s) = 56.84433 11.30488 40.98218
Velocity P-wave (km/s) = 64.82184 7.99375 46.18317
-------------------------------------------------------------------------------
Compressibility (1/GPa) = -0.00000446
-------------------------------------------------------------------------------
Stress axis : x y z
-------------------------------------------------------------------------------
Youngs Moduli (GPa) = ************* ************* *************
-------------------------------------------------------------------------------
Poissons Ratio (x) = -0.54420 -0.54420
Poissons Ratio (y) = -0.54420 -0.54420
Poissons Ratio (z) = -0.54420 -0.54420
-------------------------------------------------------------------------------
Piezoelectric Strain Matrix: (Units=C/m**2)
-------------------------------------------------------------------------------
Indices 1 2 3 4 5 6
-------------------------------------------------------------------------------
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
y -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000
z 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000
-------------------------------------------------------------------------------
Piezoelectric Stress Matrix: (Units=10**-11 C/N)
-------------------------------------------------------------------------------
Indices 1 2 3 4 5 6
-------------------------------------------------------------------------------
x -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000
y 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
z 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000
-------------------------------------------------------------------------------
Static dielectric constant tensor :
-------------------------------------------------------------------------------
x y z
-------------------------------------------------------------------------------
x -2.00000 -0.00000 0.00000
y -0.00000 -2.00000 -0.00000
z 0.00000 -0.00000 -2.00000
--------------------------------------------------------------------------------
Static refractive indices :
-------------------------------------------------------------------------------
1 = -1.41421 2 = -1.41421 3 = -1.41421
-------------------------------------------------------------------------------
Time to end of optimisation = 0.0625 seconds
********************************************************************************
* Defect calculation for configuration 1 : *
********************************************************************************
Total number of defects = 1
Total charge on defect = -1.00
Defect centre is at 0.5000 0.0000 0.5000 Frac
Region 1 radius = 6.0000 Number of ions = 57051
Number of symmetry inequivalent region 1 ions = 1476
Region 2 radius = 12.0000 Number of ions = 398812
Number of symmetry inequivalent region 2a ions = 9137
Region 2a mode = 4 : screened electrostatics due to region 1
neglect correction to region 1 forces from 2a
region 2a displacements based on defects only
Region 2a ions will only interact with defects in region 1
Impurities:
--------------------------------------------------------------------------------
Specification type Symbol/Number x y z
--------------------------------------------------------------------------------
Frac/Symbol Li 0.500000 0.000000 0.500000
--------------------------------------------------------------------------------
Symmetry reduced region 1 (Relative to defect centre) :
--------------------------------------------------------------------------------
No. Atomic x y z Radius Multiplicity
Label (Angs) (Angs) (Angs) (Angs)
--------------------------------------------------------------------------------
1 Li c 0.0000 0.0000 0.0000 0.0000 1 Defect
2 O c 0.0000 -0.0000 -0.2514 * 0.0000 6
3 Mg c 0.0000 -0.2514 * 0.2514 0.0000 12
4 O c 0.2514 * -0.2514 0.2514 0.0000 8
5 Mg1 c 0.0000 -0.0000 0.5027 * 0.0000 6
6 O c 0.0000 -0.2514 * 0.5027 * 0.0000 24
7 Mg c 0.2514 * -0.2514 0.5027 * 0.0000 24
8 Mg1 c 0.0000 0.5027 * 0.5027 0.0000 12
9 O c 0.0000 -0.0000 0.7541 * 0.0000 6
10 O c 0.2514 * 0.5027 * 0.5027 0.0000 24
11 Mg c 0.0000 -0.2514 * 0.7541 * 0.0000 24
12 O c 0.2514 * -0.2514 0.7541 * 0.0000 24
13 Mg1 c -0.5027 * 0.5027 0.5027 0.0000 8
14 O c 0.0000 0.5027 * 0.7541 * 0.0000 24
15 Mg c 0.2514 * 0.5027 * 0.7541 * 0.0000 48
16 Mg1 c 0.0000 -0.0000 1.0055 * 0.0000 6
17 O c 0.0000 -0.2514 * 1.0055 * 0.0000 24
18 O c -0.5027 * 0.5027 0.7541 * 0.0000 24
19 Mg c 0.0000 0.7541 * 0.7541 0.0000 12
20 Mg c 0.2514 * -0.2514 1.0055 * 0.0000 24
21 O c 0.2514 * -0.7541 * 0.7541 0.0000 24
22 Mg1 c 0.0000 0.5027 * 1.0055 * 0.0000 24
23 O c 0.2514 * 0.5027 * 1.0055 * 0.0000 48
24 Mg c -0.5027 * 0.7541 * 0.7541 0.0000 24
25 Mg1 c -0.5027 * 0.5027 1.0055 * 0.0000 24
26 O c 0.0000 -0.0000 1.2568 * 0.0000 6
27 O c 0.0000 0.7541 * 1.0055 * 0.0000 24
28 Mg c 0.0000 -0.2514 * 1.2568 * 0.0000 24
29 Mg c 0.2514 * 0.7541 * 1.0055 * 0.0000 48
30 O c 0.2514 * -0.2514 1.2568 * 0.0000 24
31 O c 0.7541 * -0.7541 0.7541 0.0000 8
32 O c 0.0000 0.5027 * 1.2568 * 0.0000 24
33 O c -0.5027 * 0.7541 * 1.0055 * 0.0000 48
34 Mg c 0.2514 * 0.5027 * 1.2568 * 0.0000 48
35 Mg1 c 0.0000 1.0055 * 1.0055 0.0000 12
36 O c 0.2514 * 1.0055 * 1.0055 0.0000 24
37 O c -0.5027 * 0.5027 1.2568 * 0.0000 24
38 Mg c 0.0000 0.7541 * 1.2568 * 0.0000 24
39 Mg c 0.7541 * 0.7541 1.0055 * 0.0000 24
40 O c 0.2514 * -0.7541 * 1.2568 * 0.0000 48
41 Mg1 c 0.0000 -0.0000 1.5082 * 0.0000 6
42 Mg1 c -0.5027 * 1.0055 * 1.0055 0.0000 24
43 O c 0.0000 -0.2514 * 1.5082 * 0.0000 24
44 Mg c 0.2514 * -0.2514 1.5082 * 0.0000 24
45 Mg c -0.5027 * 0.7541 * 1.2568 * 0.0000 48
46 Mg1 c 0.0000 0.5027 * 1.5082 * 0.0000 24
47 O c 0.0000 1.0055 * 1.2568 * 0.0000 24
48 O c 0.2514 * 0.5027 * 1.5082 * 0.0000 48
49 O c 0.7541 * 1.0055 * 1.0055 0.0000 24
50 Mg c 0.2514 * 1.0055 * 1.2568 * 0.0000 48
51 O c 0.7541 * -0.7541 1.2568 * 0.0000 24
52 Mg1 c -0.5027 * 0.5027 1.5082 * 0.0000 24
53 O c 0.0000 0.7541 * 1.5082 * 0.0000 24
54 O c -0.5027 * 1.0055 * 1.2568 * 0.0000 48
55 Mg c 0.2514 * 0.7541 * 1.5082 * 0.0000 48
56 Mg1 c -1.0055 * 1.0055 1.0055 0.0000 8
57 O c 0.0000 -0.0000 1.7595 * 0.0000 6
58 O c -0.5027 * 0.7541 * 1.5082 * 0.0000 48
59 Mg c 0.0000 -0.2514 * 1.7595 * 0.0000 24
60 Mg c 0.0000 1.2568 * 1.2568 0.0000 12
61 Mg c 0.7541 * 1.0055 * 1.2568 * 0.0000 48
62 O c 0.2514 * -0.2514 1.7595 * 0.0000 24
63 O c 0.2514 * -1.2568 * 1.2568 0.0000 24
64 Mg1 c 0.0000 1.0055 * 1.5082 * 0.0000 24
65 O c 0.0000 0.5027 * 1.7595 * 0.0000 24
66 O c 0.2514 * 1.0055 * 1.5082 * 0.0000 48
67 Mg c 0.2514 * 0.5027 * 1.7595 * 0.0000 48
68 Mg c -0.5027 * 1.2568 * 1.2568 0.0000 24
69 Mg c 0.7541 * 0.7541 1.5082 * 0.0000 24
70 Mg1 c -0.5027 * 1.0055 * 1.5082 * 0.0000 48
71 O c -0.5027 * 0.5027 1.7595 * 0.0000 24
72 O c -1.0055 * 1.0055 1.2568 * 0.0000 24
73 Mg c 0.0000 0.7541 * 1.7595 * 0.0000 24
74 O c 0.2514 * -0.7541 * 1.7595 * 0.0000 48
75 O c 0.7541 * -1.2568 * 1.2568 0.0000 24
76 O c 0.0000 1.2568 * 1.5082 * 0.0000 24
77 O c 0.7541 * 1.0055 * 1.5082 * 0.0000 48
78 Mg c 0.2514 * 1.2568 * 1.5082 * 0.0000 48
79 Mg c -0.5027 * 0.7541 * 1.7595 * 0.0000 48
80 Mg1 c 0.0000 -0.0000 2.0109 * 0.0000 6
81 O c 0.0000 -0.2514 * 2.0109 * 0.0000 24
82 O c 0.0000 1.0055 * 1.7595 * 0.0000 24
83 O c -0.5027 * 1.2568 * 1.5082 * 0.0000 48
84 Mg c 0.2514 * -0.2514 2.0109 * 0.0000 24
85 Mg c 0.2514 * 1.0055 * 1.7595 * 0.0000 48
86 Mg c -1.0055 * 1.2568 * 1.2568 0.0000 24
87 O c 0.7541 * -0.7541 1.7595 * 0.0000 24
88 Mg1 c 0.0000 0.5027 * 2.0109 * 0.0000 24
89 Mg1 c -1.0055 * 1.0055 1.5082 * 0.0000 24
90 O c 0.2514 * 0.5027 * 2.0109 * 0.0000 48
91 O c 0.5027 * 1.0055 * 1.7595 * 0.0000 48
92 Mg c 0.7541 * 1.2568 * 1.5082 * 0.0000 48
93 Mg1 c 0.0000 1.5082 * 1.5082 0.0000 12
94 Mg1 c -0.5027 * 0.5027 2.0109 * 0.0000 24
95 O c 0.0000 0.7541 * 2.0109 * 0.0000 24
96 O c -0.2514 * 1.5082 * 1.5082 0.0000 24
97 Mg c 0.0000 1.2568 * 1.7595 * 0.0000 24
98 Mg c -0.2514 * 0.7541 * 2.0109 * 0.0000 48
99 Mg c 0.7541 * 1.0055 * 1.7595 * 0.0000 48
100 O c -0.2514 * -1.2568 * 1.7595 * 0.0000 48
101 O c 1.2568 * -1.2568 1.2568 0.0000 8
102 Mg1 c 0.5027 * 1.5082 * 1.5082 0.0000 24
103 O c -0.5027 * 0.7541 * 2.0109 * 0.0000 48
104 O c -1.0055 * 1.2568 * 1.5082 * 0.0000 48
105 Mg c -0.5027 * 1.2568 * 1.7595 * 0.0000 48
106 Mg1 c 0.0000 1.0055 * 2.0109 * 0.0000 24
107 O c 0.0000 -0.0000 2.2623 * 0.0000 6
108 O c 0.2514 * 1.0055 * 2.0109 * 0.0000 48
109 O c 0.7541 * 1.5082 * 1.5082 0.0000 24
110 O c -1.0055 * 1.0055 1.7595 * 0.0000 24
111 Mg c 0.0000 -0.2514 * 2.2623 * 0.0000 24
112 Mg c 0.7541 * 0.7541 2.0109 * 0.0000 24
113 O c 0.2514 * -0.2514 2.2623 * 0.0000 24
114 O c 0.7541 * 1.2568 * 1.7595 * 0.0000 48
115 Mg1 c -0.5027 * 1.0055 * 2.0109 * 0.0000 48
116 O c 0.0000 0.5027 * 2.2623 * 0.0000 24
117 O c 0.0000 1.7595 * 1.5082 * 0.0000 24
118 Mg c 0.2514 * 0.5027 * 2.2623 * 0.0000 48
119 Mg c 0.2514 * 1.5082 * 1.7595 * 0.0000 48
120 Mg c 1.2568 * 1.2568 1.5082 * 0.0000 24
121 Mg1 c -1.0055 * 1.5082 * 1.5082 0.0000 24
122 O c 0.0000 1.2568 * 2.0109 * 0.0000 24
123 O c -0.5027 * 0.5027 2.2623 * 0.0000 24
124 O c -0.5027 * 1.7595 * 1.5082 * 0.0000 48
125 O c 0.7541 * 1.0055 * 2.0109 * 0.0000 48
126 Mg c 0.0000 0.7541 * 2.2623 * 0.0000 24
127 Mg c -0.2514 * 1.2568 * 2.0109 * 0.0000 48
128 Mg c -1.0055 * 1.2568 * 1.7595 * 0.0000 48
129 O c 0.2514 * -0.7541 * 2.2623 * 0.0000 48
130 O c -0.5027 * 1.2568 * 2.0109 * 0.0000 48
131 Mg c -0.5027 * 0.7541 * 2.2623 * 0.0000 48
132 Mg c 0.7541 * 1.5082 * 1.7595 * 0.0000 48
133 Mg1 c -1.0055 * 1.0055 2.0109 * 0.0000 24
134 O c 0.0000 1.0055 * 2.2623 * 0.0000 24
135 O c 1.2568 * 1.5082 * 1.5082 0.0000 24
136 Mg c 0.0000 1.7595 * 1.7595 0.0000 12
137 Mg c 0.2514 * 1.0055 * 2.2623 * 0.0000 48
138 Mg c 0.7541 * 1.2568 * 2.0109 * 0.0000 48
139 O c 0.2514 * -1.7595 * 1.7595 0.0000 24
140 O c 0.7541 * -0.7541 2.2623 * 0.0000 24
141 O c 1.2568 * -1.2568 1.7595 * 0.0000 24
142 Mg1 c 0.0000 -0.0000 2.5136 * 0.0000 6
143 Mg1 c 0.0000 1.5082 * 2.0109 * 0.0000 24
144 O c 0.0000 -0.2514 * 2.5136 * 0.0000 24
145 O c 0.2514 * 1.5082 * 2.0109 * 0.0000 48
146 O c 0.5027 * 1.0055 * 2.2623 * 0.0000 48
147 O c -1.0055 * 1.5082 * 1.7595 * 0.0000 48
148 Mg c 0.2514 * -0.2514 2.5136 * 0.0000 24
149 Mg c -0.5027 * 1.7595 * 1.7595 0.0000 24
150 Mg1 c 0.0000 0.5027 * 2.5136 * 0.0000 24
151 Mg1 c -0.5027 * 1.5082 * 2.0109 * 0.0000 48
152 O c 0.2514 * 0.5027 * 2.5136 * 0.0000 48
153 O c -1.0055 * 1.2568 * 2.0109 * 0.0000 48
154 Mg c 0.0000 1.2568 * 2.2623 * 0.0000 24
155 Mg c 0.7541 * 1.0055 * 2.2623 * 0.0000 48
156 O c -0.2514 * -1.2568 * 2.2623 * 0.0000 48
157 O c 0.7541 * -1.7595 * 1.7595 0.0000 24
158 Mg1 c -0.5027 * 0.5027 2.5136 * 0.0000 24
159 Mg1 c -1.5082 * 1.5082 1.5082 0.0000 8
160 O c 0.0000 0.7541 * 2.5136 * 0.0000 24
161 O c 0.7541 * 1.5082 * 2.0109 * 0.0000 48
162 Mg c -0.2514 * 0.7541 * 2.5136 * 0.0000 48
163 Mg c -0.5027 * 1.2568 * 2.2623 * 0.0000 48
164 Mg c 1.2568 * 1.7595 * 1.5082 * 0.0000 48
165 O c 0.0000 1.7595 * 2.0109 * 0.0000 24
166 O c -0.5027 * 0.7541 * 2.5136 * 0.0000 48
167 O c -1.0055 * 1.0055 2.2623 * 0.0000 24
168 Mg c -0.2514 * 1.7595 * 2.0109 * 0.0000 48
169 Mg c -1.0055 * 1.7595 * 1.7595 0.0000 24
170 Mg c 1.2568 * 1.2568 2.0109 * 0.0000 24
171 O c 0.7541 * 1.2568 * 2.2623 * 0.0000 48
172 Mg1 c 0.0000 1.0055 * 2.5136 * 0.0000 24
173 Mg1 c -1.0055 * 1.5082 * 2.0109 * 0.0000 48
174 O c 0.0000 1.5082 * 2.2623 * 0.0000 24
175 O c 0.2514 * 1.0055 * 2.5136 * 0.0000 48
176 O c 0.5027 * 1.7595 * 2.0109 * 0.0000 48
177 Mg c 0.2514 * 1.5082 * 2.2623 * 0.0000 48
178 Mg c 0.7541 * 0.7541 2.5136 * 0.0000 24
179 Mg1 c -0.5027 * 1.0055 * 2.5136 * 0.0000 48
180 O c 0.0000 -0.0000 2.7650 * 0.0000 6
181 O c 0.5027 * 1.5082 * 2.2623 * 0.0000 48
182 O c -1.5082 * 1.7595 * 1.5082 0.0000 24
183 Mg c 0.0000 -0.2514 * 2.7650 * 0.0000 24
184 Mg c 0.7541 * 1.7595 * 2.0109 * 0.0000 48
185 Mg c -1.0055 * 1.2568 * 2.2623 * 0.0000 48
186 O c 0.2514 * -0.2514 2.7650 * 0.0000 24
187 O c 1.2568 * -1.7595 * 1.7595 0.0000 24
188 O c 0.0000 0.5027 * 2.7650 * 0.0000 24
189 O c 0.0000 1.2568 * 2.5136 * 0.0000 24
190 O c 0.7541 * 1.0055 * 2.5136 * 0.0000 48
191 O c 1.2568 * 1.5082 * 2.0109 * 0.0000 48
192 Mg c 0.2514 * 0.5027 * 2.7650 * 0.0000 48
193 Mg c -0.2514 * 1.2568 * 2.5136 * 0.0000 48
194 Mg c 0.7541 * 1.5082 * 2.2623 * 0.0000 48
195 Mg1 c 0.0000 2.0109 * 2.0109 0.0000 12
196 O c -0.2514 * 2.0109 * 2.0109 0.0000 24
197 O c 0.5027 * 1.2568 * 2.5136 * 0.0000 48
198 O c 0.5027 * 0.5027 2.7650 * 0.0000 24
199 O c -1.0055 * 1.7595 * 2.0109 * 0.0000 48
200 Mg c 0.0000 0.7541 * 2.7650 * 0.0000 24
201 Mg c 0.0000 1.7595 * 2.2623 * 0.0000 24
202 O c -0.2514 * 0.7541 * 2.7650 * 0.0000 48
203 O c -0.2514 * -1.7595 * 2.2623 * 0.0000 48
204 O c 1.2568 * 1.2568 2.2623 * 0.0000 24
205 Mg1 c 0.5027 * 2.0109 * 2.0109 0.0000 24
206 Mg1 c -1.0055 * 1.0055 2.5136 * 0.0000 24
207 O c -1.0055 * 1.5082 * 2.2623 * 0.0000 48
208 Mg c -0.5027 * 0.7541 * 2.7650 * 0.0000 48
209 Mg c -0.5027 * 1.7595 * 2.2623 * 0.0000 48
210 Mg c 0.7541 * 1.2568 * 2.5136 * 0.0000 48
211 Mg c -1.5082 * 1.7595 * 1.7595 0.0000 24
212 Mg1 c 0.0000 1.5082 * 2.5136 * 0.0000 24
213 Mg1 c 1.5082 * 1.5082 2.0109 * 0.0000 24
214 O c 0.0000 1.0055 * 2.7650 * 0.0000 24
215 O c 0.2514 * 1.5082 * 2.5136 * 0.0000 48
216 O c 0.7541 * 2.0109 * 2.0109 0.0000 24
217 Mg c 0.2514 * 1.0055 * 2.7650 * 0.0000 48
218 Mg c 1.2568 * 1.7595 * 2.0109 * 0.0000 48
219 O c 0.7541 * -0.7541 2.7650 * 0.0000 24
220 O c 0.7541 * -1.7595 * 2.2623 * 0.0000 48
221 Mg1 c -0.5027 * 1.5082 * 2.5136 * 0.0000 48
222 O c 0.5027 * 1.0055 * 2.7650 * 0.0000 48
223 O c -1.0055 * 1.2568 * 2.5136 * 0.0000 48
224 Mg c 1.2568 * 1.5082 * 2.2623 * 0.0000 48
225 Mg1 c 0.0000 -0.0000 3.0164 * 0.0000 6
226 Mg1 c -1.0055 * 2.0109 * 2.0109 0.0000 24
227 O c 0.0000 -0.2514 * 3.0164 * 0.0000 24
228 O c 0.0000 2.2623 * 2.0109 * 0.0000 24
229 O c 0.7541 * 1.5082 * 2.5136 * 0.0000 48
230 Mg c 0.0000 1.2568 * 2.7650 * 0.0000 24
231 Mg c -0.2514 * -0.2514 3.0164 * 0.0000 24
232 Mg c 0.2514 * 2.0109 * 2.2623 * 0.0000 48
233 Mg c 0.7541 * 1.0055 * 2.7650 * 0.0000 48
234 Mg c -1.0055 * 1.7595 * 2.2623 * 0.0000 48
235 O c 0.2514 * -1.2568 * 2.7650 * 0.0000 48
236 O c 1.7595 * -1.7595 1.7595 0.0000 8
237 Mg1 c 0.0000 0.5027 * 3.0164 * 0.0000 24
238 O c 0.0000 1.7595 * 2.5136 * 0.0000 24
239 O c -0.2514 * 0.5027 * 3.0164 * 0.0000 48
240 O c -0.5027 * 2.2623 * 2.0109 * 0.0000 48
241 O c -1.5082 * 1.7595 * 2.0109 * 0.0000 48
242 Mg c -0.2514 * 1.7595 * 2.5136 * 0.0000 48
243 Mg c -0.5027 * 1.2568 * 2.7650 * 0.0000 48
244 Mg c 1.2568 * 1.2568 2.5136 * 0.0000 24
245 Mg1 c 0.5027 * 0.5027 3.0164 * 0.0000 24
246 Mg1 c -1.0055 * 1.5082 * 2.5136 * 0.0000 48
247 O c 0.0000 0.7541 * 3.0164 * 0.0000 24
248 O c 0.5027 * 1.7595 * 2.5136 * 0.0000 48
249 O c -1.0055 * 1.0055 2.7650 * 0.0000 24
250 O c 1.2568 * 2.0109 * 2.0109 0.0000 24
251 O c -1.5082 * 1.5082 2.2623 * 0.0000 24
252 Mg c -0.2514 * 0.7541 * 3.0164 * 0.0000 48
253 Mg c 0.7541 * 2.2623 * 2.0109 * 0.0000 48
254 O c 0.7541 * 1.2568 * 2.7650 * 0.0000 48
255 O c 1.2568 * 1.7595 * 2.2623 * 0.0000 48
256 O c 0.0000 1.5082 * 2.7650 * 0.0000 24
257 O c -0.5027 * 0.7541 * 3.0164 * 0.0000 48
258 Mg c 0.2514 * 1.5082 * 2.7650 * 0.0000 48
259 Mg c 0.7541 * 1.7595 * 2.5136 * 0.0000 48
260 Mg1 c 0.0000 1.0055 * 3.0164 * 0.0000 24
261 O c -0.2514 * 1.0055 * 3.0164 * 0.0000 48
262 O c 0.5027 * 1.5082 * 2.7650 * 0.0000 48
263 O c -1.0055 * 2.0109 * 2.2623 * 0.0000 48
264 O c 1.2568 * 1.5082 * 2.5136 * 0.0000 48
265 Mg c 0.0000 2.2623 * 2.2623 0.0000 12
266 Mg c 0.7541 * 0.7541 3.0164 * 0.0000 24
267 Mg c -1.0055 * 1.2568 * 2.7650 * 0.0000 48
268 Mg c 1.7595 * 1.7595 2.0109 * 0.0000 24
269 O c -0.2514 * -2.2623 * 2.2623 0.0000 24
270 Mg1 c 0.0000 2.0109 * 2.5136 * 0.0000 24
271 Mg1 c 0.5027 * 1.0055 * 3.0164 * 0.0000 48
272 Mg1 c -1.5082 * 2.0109 * 2.0109 0.0000 24
273 O c -0.2514 * 2.0109 * 2.5136 * 0.0000 48
274 O c -1.0055 * 1.7595 * 2.5136 * 0.0000 48
275 Mg c -0.5027 * 2.2623 * 2.2623 0.0000 24
276 Mg c 0.7541 * 1.5082 * 2.7650 * 0.0000 48
277 Mg c -1.5082 * 1.7595 * 2.2623 * 0.0000 48
278 Mg1 c 0.5027 * 2.0109 * 2.5136 * 0.0000 48
279 O c 0.0000 1.2568 * 3.0164 * 0.0000 24
280 O c 0.0000 -0.0000 3.2677 * 0.0000 6
281 O c 0.7541 * 1.0055 * 3.0164 * 0.0000 48
282 Mg c 0.0000 -0.2514 * 3.2677 * 0.0000 24
283 Mg c 0.2514 * 1.2568 * 3.0164 * 0.0000 48
284 Mg c 0.0000 1.7595 * 2.7650 * 0.0000 24
285 Mg c 1.2568 * 2.0109 * 2.2623 * 0.0000 48
286 O c -0.2514 * -0.2514 3.2677 * 0.0000 24
287 O c 0.2514 * -1.7595 * 2.7650 * 0.0000 48
288 O c 0.7541 * -2.2623 * 2.2623 0.0000 24
289 O c 1.2568 * -1.2568 2.7650 * 0.0000 24
290 Mg1 c 1.5082 * 1.5082 2.5136 * 0.0000 24
291 O c 0.0000 0.5027 * 3.2677 * 0.0000 24
292 O c 0.5027 * 1.2568 * 3.0164 * 0.0000 48
293 O c 0.7541 * 2.0109 * 2.5136 * 0.0000 48
294 O c 1.0055 * 1.5082 * 2.7650 * 0.0000 48
295 Mg c 0.2514 * 0.5027 * 3.2677 * 0.0000 48
296 Mg c -0.5027 * 1.7595 * 2.7650 * 0.0000 48
297 Mg c 1.2568 * 1.7595 * 2.5136 * 0.0000 48
298 Mg1 c -1.0055 * 1.0055 3.0164 * 0.0000 24
299 O c 0.5027 * 0.5027 3.2677 * 0.0000 24
300 O c 1.7595 * 2.0109 * 2.0109 0.0000 24
301 Mg c 0.0000 0.7541 * 3.2677 * 0.0000 24
302 Mg c 0.7541 * 1.2568 * 3.0164 * 0.0000 48
303 Mg c -1.0055 * 2.2623 * 2.2623 0.0000 24
304 O c -0.2514 * 0.7541 * 3.2677 * 0.0000 48
305 O c 0.7541 * 1.7595 * 2.7650 * 0.0000 48
306 O c 1.7595 * -1.7595 2.2623 * 0.0000 24
307 Mg1 c 0.0000 1.5082 * 3.0164 * 0.0000 24
308 Mg1 c -1.0055 * 2.0109 * 2.5136 * 0.0000 48
309 O c 0.0000 2.2623 * 2.5136 * 0.0000 24
310 O c -0.2514 * 1.5082 * 3.0164 * 0.0000 48
311 O c -1.5082 * 2.2623 * 2.0109 * 0.0000 48
312 Mg c 0.2514 * 2.2623 * 2.5136 * 0.0000 48
313 Mg c -0.5027 * 0.7541 * 3.2677 * 0.0000 48
314 Mg c 1.2568 * 1.5082 * 2.7650 * 0.0000 48
315 Mg1 c 0.5027 * 1.5082 * 3.0164 * 0.0000 48
316 O c 0.0000 1.0055 * 3.2677 * 0.0000 24
317 O c 0.0000 2.0109 * 2.7650 * 0.0000 24
318 O c -0.5027 * 2.2623 * 2.5136 * 0.0000 48
319 O c -1.0055 * 1.2568 * 3.0164 * 0.0000 48
320 O c -1.5082 * 1.7595 * 2.5136 * 0.0000 48
321 Mg c 0.2514 * 1.0055 * 3.2677 * 0.0000 48
322 Mg c 0.2514 * 2.0109 * 2.7650 * 0.0000 48
323 Mg c -1.0055 * 1.7595 * 2.7650 * 0.0000 48
324 O c 0.7541 * -0.7541 3.2677 * 0.0000 24
325 O c 1.2568 * -2.2623 * 2.2623 0.0000 24
326 O c 0.5027 * 1.0055 * 3.2677 * 0.0000 48
327 O c 0.5027 * 2.0109 * 2.7650 * 0.0000 48
328 O c 0.7541 * 1.5082 * 3.0164 * 0.0000 48
329 O c 1.2568 * 2.0109 * 2.5136 * 0.0000 48
330 Mg c 0.7541 * 2.2623 * 2.5136 * 0.0000 48
331 Mg1 c -2.0109 * 2.0109 2.0109 0.0000 8
332 O c 0.0000 1.7595 * 3.0164 * 0.0000 24
333 O c -1.5082 * 1.5082 2.7650 * 0.0000 24
334 Mg c 0.0000 1.2568 * 3.2677 * 0.0000 24
335 Mg c 0.2514 * 1.7595 * 3.0164 * 0.0000 48
336 Mg c 0.7541 * 1.0055 * 3.2677 * 0.0000 48
337 Mg c 0.7541 * 2.0109 * 2.7650 * 0.0000 48
338 Mg c 1.2568 * 1.2568 3.0164 * 0.0000 24
339 Mg c 1.7595 * 2.2623 * 2.0109 * 0.0000 48
340 O c 0.2514 * -1.2568 * 3.2677 * 0.0000 48
341 O c 1.2568 * -1.7595 * 2.7650 * 0.0000 48
342 Mg1 c 0.0000 -0.0000 3.5191 * 0.0000 6
343 Mg1 c 1.0055 * 1.5082 * 3.0164 * 0.0000 48
344 O c 0.0000 -0.2514 * 3.5191 * 0.0000 24
345 O c -0.5027 * 1.7595 * 3.0164 * 0.0000 48
346 O c 1.0055 * 2.2623 * 2.5136 * 0.0000 48
347 Mg c -0.2514 * -0.2514 3.5191 * 0.0000 24
348 Mg c -0.5027 * 1.2568 * 3.2677 * 0.0000 48
349 Mg c -1.5082 * 2.2623 * 2.2623 0.0000 24
350 Mg c 1.7595 * 1.7595 2.5136 * 0.0000 24
351 Mg1 c 0.0000 0.5027 * 3.5191 * 0.0000 24
352 Mg1 c 0.0000 2.5136 * 2.5136 0.0000 12
353 Mg1 c -1.5082 * 2.0109 * 2.5136 * 0.0000 48
354 O c -0.2514 * 0.5027 * 3.5191 * 0.0000 48
355 O c -0.2514 * 2.5136 * 2.5136 0.0000 24
356 O c -1.0055 * 1.0055 3.2677 * 0.0000 24
357 O c -1.0055 * 2.0109 * 2.7650 * 0.0000 48
358 Mg c 0.0000 2.2623 * 2.7650 * 0.0000 24
359 Mg c 0.7541 * 1.7595 * 3.0164 * 0.0000 48
360 O c -0.2514 * -2.2623 * 2.7650 * 0.0000 48
361 O c 0.7541 * 1.2568 * 3.2677 * 0.0000 48
362 Mg1 c 0.5027 * 0.5027 3.5191 * 0.0000 24
363 Mg1 c -0.5027 * 2.5136 * 2.5136 0.0000 24
364 O c 0.0000 0.7541 * 3.5191 * 0.0000 24
365 O c 0.0000 1.5082 * 3.2677 * 0.0000 24
366 O c 1.2568 * 1.5082 * 3.0164 * 0.0000 48
367 Mg c -0.2514 * 0.7541 * 3.5191 * 0.0000 48
368 Mg c 0.2514 * 1.5082 * 3.2677 * 0.0000 48
369 Mg c 0.5027 * 2.2623 * 2.7650 * 0.0000 48
370 Mg c 1.2568 * 2.2623 * 2.5136 * 0.0000 48
371 Mg c -1.5082 * 1.7595 * 2.7650 * 0.0000 48
372 Mg1 c 0.0000 2.0109 * 3.0164 * 0.0000 24
373 O c -0.2514 * 2.0109 * 3.0164 * 0.0000 48
374 O c 0.5027 * 0.7541 * 3.5191 * 0.0000 48
375 O c 0.5027 * 1.5082 * 3.2677 * 0.0000 48
376 O c 0.7541 * 2.5136 * 2.5136 0.0000 24
377 O c -1.0055 * 1.7595 * 3.0164 * 0.0000 48
378 O c -2.0109 * 2.2623 * 2.0109 0.0000 24
379 Mg c -1.0055 * 1.2568 * 3.2677 * 0.0000 48
380 Mg c 1.2568 * 2.0109 * 2.7650 * 0.0000 48
381 O c 0.7541 * -2.2623 * 2.7650 * 0.0000 48
382 O c 1.7595 * -2.2623 * 2.2623 0.0000 24
383 Mg1 c 0.0000 1.0055 * 3.5191 * 0.0000 24
384 Mg1 c 0.5027 * 2.0109 * 3.0164 * 0.0000 48
385 O c -0.2514 * 1.0055 * 3.5191 * 0.0000 48
386 O c 1.7595 * 2.0109 * 2.5136 * 0.0000 48
387 Mg c 0.7541 * 0.7541 3.5191 * 0.0000 24
388 Mg c 0.7541 * 1.5082 * 3.2677 * 0.0000 48
389 Mg1 c 0.5027 * 1.0055 * 3.5191 * 0.0000 48
390 Mg1 c 1.0055 * 2.5136 * 2.5136 0.0000 24
391 Mg1 c -1.5082 * 1.5082 3.0164 * 0.0000 24
392 O c 0.7541 * 2.0109 * 3.0164 * 0.0000 48
393 O c -1.5082 * 2.2623 * 2.5136 * 0.0000 48
394 Mg c 0.0000 1.7595 * 3.2677 * 0.0000 24
395 Mg c -1.0055 * 2.2623 * 2.7650 * 0.0000 48
396 Mg c 1.2568 * 1.7595 * 3.0164 * 0.0000 48
397 O c 0.2514 * -1.7595 * 3.2677 * 0.0000 48
398 O c 1.2568 * -1.2568 3.2677 * 0.0000 24
399 O c 1.7595 * -1.7595 2.7650 * 0.0000 24
400 O c 0.0000 1.2568 * 3.5191 * 0.0000 24
401 O c 0.0000 2.5136 * 2.7650 * 0.0000 24
402 O c 0.7541 * 1.0055 * 3.5191 * 0.0000 48
403 O c 1.0055 * 1.5082 * 3.2677 * 0.0000 48
404 O c -1.5082 * 2.0109 * 2.7650 * 0.0000 48
405 Mg c 0.2514 * 1.2568 * 3.5191 * 0.0000 48
406 Mg c 0.2514 * 2.5136 * 2.7650 * 0.0000 48
407 Mg c -0.5027 * 1.7595 * 3.2677 * 0.0000 48
408 Mg1 c -1.0055 * 2.0109 * 3.0164 * 0.0000 48
409 O c 0.0000 -0.0000 3.7704 * 0.0000 6
410 O c 0.0000 2.2623 * 3.0164 * 0.0000 24
411 O c -0.5027 * 1.2568 * 3.5191 * 0.0000 48
412 O c -0.5027 * 2.5136 * 2.7650 * 0.0000 48
413 O c 1.2568 * 2.5136 * 2.5136 0.0000 24
414 Mg c 0.0000 -0.2514 * 3.7704 * 0.0000 24
415 Mg c -0.2514 * 2.2623 * 3.0164 * 0.0000 48
416 Mg c -2.0109 * 2.2623 * 2.2623 0.0000 24
417 O c -0.2514 * -0.2514 3.7704 * 0.0000 24
418 O c 0.7541 * 1.7595 * 3.2677 * 0.0000 48
419 O c 1.2568 * -2.2623 * 2.7650 * 0.0000 48
420 Mg1 c 1.0055 * 1.0055 3.5191 * 0.0000 24
421 Mg1 c -2.0109 * 2.0109 2.5136 * 0.0000 24
422 O c 0.0000 0.5027 * 3.7704 * 0.0000 24
423 O c 0.5027 * 2.2623 * 3.0164 * 0.0000 48
424 O c -1.5082 * 1.7595 * 3.0164 * 0.0000 48
425 Mg c 0.2514 * 0.5027 * 3.7704 * 0.0000 48
426 Mg c 0.7541 * 1.2568 * 3.5191 * 0.0000 48
427 Mg c 0.7541 * 2.5136 * 2.7650 * 0.0000 48
428 Mg c 1.2568 * 1.5082 * 3.2677 * 0.0000 48
429 Mg c 1.7595 * 2.2623 * 2.5136 * 0.0000 48
430 Mg1 c 0.0000 1.5082 * 3.5191 * 0.0000 24
431 O c 0.0000 2.0109 * 3.2677 * 0.0000 24
432 O c -0.2514 * 1.5082 * 3.5191 * 0.0000 48
433 O c 0.5027 * 0.5027 3.7704 * 0.0000 24
434 O c 1.2568 * 2.0109 * 3.0164 * 0.0000 48
435 Mg c 0.0000 0.7541 * 3.7704 * 0.0000 24
436 Mg c 0.2514 * 2.0109 * 3.2677 * 0.0000 48
437 Mg c 0.7541 * 2.2623 * 3.0164 * 0.0000 48
438 Mg c -1.0055 * 1.7595 * 3.2677 * 0.0000 48
439 Mg c 1.7595 * 2.0109 * 2.7650 * 0.0000 48
440 O c -0.2514 * 0.7541 * 3.7704 * 0.0000 48
441 Mg1 c 0.5027 * 1.5082 * 3.5191 * 0.0000 48
442 Mg1 c 1.5082 * 2.5136 * 2.5136 0.0000 24
443 O c 0.5027 * 2.0109 * 3.2677 * 0.0000 48
444 O c -1.0055 * 1.2568 * 3.5191 * 0.0000 48
445 O c -1.0055 * 2.5136 * 2.7650 * 0.0000 48
446 Mg c -0.5027 * 0.7541 * 3.7704 * 0.0000 48
447 Mg c -1.5082 * 2.2623 * 2.7650 * 0.0000 48
448 O c 0.0000 1.0055 * 3.7704 * 0.0000 24
449 O c 0.7541 * 1.5082 * 3.5191 * 0.0000 48
450 O c -1.0055 * 2.2623 * 3.0164 * 0.0000 48
451 O c -1.5082 * 1.5082 3.2677 * 0.0000 24
452 Mg c 0.2514 * 1.0055 * 3.7704 * 0.0000 48
453 Mg c 0.0000 2.7650 * 2.7650 0.0000 12
454 Mg c 0.7541 * 2.0109 * 3.2677 * 0.0000 48
455 Mg c 1.7595 * 1.7595 3.0164 * 0.0000 24
456 O c -0.2514 * 2.7650 * 2.7650 0.0000 24
457 O c 0.7541 * 0.7541 3.7704 * 0.0000 24
458 O c 1.2568 * -1.7595 * 3.2677 * 0.0000 48
459 O c 2.2623 * -2.2623 2.2623 0.0000 8
460 Mg1 c 0.0000 2.5136 * 3.0164 * 0.0000 24
461 Mg1 c -1.5082 * 2.0109 * 3.0164 * 0.0000 48
462 O c 0.0000 1.7595 * 3.5191 * 0.0000 24
463 O c -0.2514 * 2.5136 * 3.0164 * 0.0000 48
464 O c 0.5027 * 1.0055 * 3.7704 * 0.0000 48
465 O c -2.0109 * 2.2623 * 2.5136 * 0.0000 48
466 Mg c -0.2514 * 1.7595 * 3.5191 * 0.0000 48
467 Mg c 0.5027 * 2.7650 * 2.7650 0.0000 24
468 Mg c 1.2568 * 1.2568 3.5191 * 0.0000 24
469 Mg c 1.2568 * 2.5136 * 2.7650 * 0.0000 48
470 Mg1 c -0.5027 * 2.5136 * 3.0164 * 0.0000 48
471 Mg1 c -1.0055 * 1.5082 * 3.5191 * 0.0000 48
472 O c -0.5027 * 1.7595 * 3.5191 * 0.0000 48
473 O c -1.0055 * 2.0109 * 3.2677 * 0.0000 48
474 O c 1.7595 * 2.5136 * 2.5136 0.0000 24
475 O c -2.0109 * 2.0109 2.7650 * 0.0000 24
476 Mg c 0.0000 1.2568 * 3.7704 * 0.0000 24
477 Mg c 0.0000 2.2623 * 3.2677 * 0.0000 24
478 Mg c 0.7541 * 1.0055 * 3.7704 * 0.0000 48
479 Mg c 1.2568 * 2.2623 * 3.0164 * 0.0000 48
480 O c 0.2514 * -1.2568 * 3.7704 * 0.0000 48
481 O c -0.2514 * -2.2623 * 3.2677 * 0.0000 48
482 O c 0.7541 * 2.7650 * 2.7650 0.0000 24
483 O c 1.7595 * -2.2623 * 2.7650 * 0.0000 48
484 O c 0.7541 * 2.5136 * 3.0164 * 0.0000 48
485 Mg c -0.5027 * 1.2568 * 3.7704 * 0.0000 48
486 Mg c 0.5027 * 2.2623 * 3.2677 * 0.0000 48
487 Mg c 0.7541 * 1.7595 * 3.5191 * 0.0000 48
488 Mg c 1.5082 * 1.7595 * 3.2677 * 0.0000 48
489 Mg1 c 0.0000 -0.0000 4.0218 * 0.0000 6
490 O c 0.0000 -0.2514 * 4.0218 * 0.0000 24
491 O c 1.0055 * 1.0055 3.7704 * 0.0000 24
492 O c 1.2568 * 1.5082 * 3.5191 * 0.0000 48
493 O c -1.5082 * 2.7650 * 2.5136 * 0.0000 48
494 O c 1.7595 * 2.0109 * 3.0164 * 0.0000 48
495 Mg c -0.2514 * -0.2514 4.0218 * 0.0000 24
496 Mg c 1.0055 * 2.7650 * 2.7650 0.0000 24
497 Mg c 1.2568 * 2.0109 * 3.2677 * 0.0000 48
498 O c 0.7541 * -1.2568 * 3.7704 * 0.0000 48
499 O c 0.7541 * -2.2623 * 3.2677 * 0.0000 48
500 Mg1 c 0.0000 0.5027 * 4.0218 * 0.0000 24
501 Mg1 c 0.0000 2.0109 * 3.5191 * 0.0000 24
502 Mg1 c 1.0055 * 2.5136 * 3.0164 * 0.0000 48
503 O c 0.0000 1.5082 * 3.7704 * 0.0000 24
504 O c -0.2514 * 0.5027 * 4.0218 * 0.0000 48
505 O c -0.2514 * 2.0109 * 3.5191 * 0.0000 48
506 O c 1.0055 * 1.7595 * 3.5191 * 0.0000 48
507 O c -1.5082 * 2.2623 * 3.0164 * 0.0000 48
508 Mg c 0.2514 * 1.5082 * 3.7704 * 0.0000 48
509 Mg c 2.2623 * 2.2623 2.5136 * 0.0000 24
510 Mg1 c -0.5027 * 0.5027 4.0218 * 0.0000 24
511 Mg1 c 0.5027 * 2.0109 * 3.5191 * 0.0000 48
512 Mg1 c -2.0109 * 2.5136 * 2.5136 0.0000 24
513 O c 0.0000 0.7541 * 4.0218 * 0.0000 24
514 O c 0.0000 3.0164 * 2.7650 * 0.0000 24
515 O c 0.5027 * 1.5082 * 3.7704 * 0.0000 48
516 Mg c -0.2514 * 0.7541 * 4.0218 * 0.0000 48
517 Mg c 0.2514 * 3.0164 * 2.7650 * 0.0000 48
518 Mg c 1.0055 * 1.2568 * 3.7704 * 0.0000 48
519 Mg c -1.0055 * 2.2623 * 3.2677 * 0.0000 48
520 Mg c -2.0109 * 2.2623 * 2.7650 * 0.0000 48
521 O c 1.2568 * 2.7650 * 2.7650 0.0000 24
522 O c 1.7595 * -1.7595 3.2677 * 0.0000 24
523 Mg1 c 1.5082 * 1.5082 3.5191 * 0.0000 24
524 O c 0.0000 2.5136 * 3.2677 * 0.0000 24
525 O c 0.5027 * 0.7541 * 4.0218 * 0.0000 48
526 O c -0.5027 * 3.0164 * 2.7650 * 0.0000 48
527 O c 0.7541 * 2.0109 * 3.5191 * 0.0000 48
528 O c 1.2568 * 2.5136 * 3.0164 * 0.0000 48
529 O c -1.5082 * 2.0109 * 3.2677 * 0.0000 48
530 Mg c 0.2514 * 2.5136 * 3.2677 * 0.0000 48
531 Mg c 0.7541 * 1.5082 * 3.7704 * 0.0000 48
532 Mg c 1.2568 * 1.7595 * 3.5191 * 0.0000 48
533 Mg c 1.7595 * 2.5136 * 2.7650 * 0.0000 48
534 Mg1 c 0.0000 1.0055 * 4.0218 * 0.0000 24
535 Mg1 c -2.0109 * 2.0109 3.0164 * 0.0000 24
536 O c -0.2514 * 1.0055 * 4.0218 * 0.0000 48
537 O c -0.5027 * 2.5136 * 3.2677 * 0.0000 48
538 Mg c 0.0000 1.7595 * 3.7704 * 0.0000 24