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CIF file

# This CIF file was created by the TO_anneal program

data_191_2_33p_bgbmin.cif
# energy = 0.051481
#FD = 19.14 T-atoms/1000 Angstroms^3

_cell_length_a           11.7284
_cell_length_b           11.7284
_cell_length_c           5.2630
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M   'P 6/m m m'
_symmetry_Int_Tables_number 191

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.49827 0.24913 0.00000
O O_11_1 0.59172 0.18343 0.00000
O O_12_1 0.40698 0.20349 0.25004
Si Si2 0.31563 0.15781 0.50000
O O_22_1 0.22329 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.051481

_iza_sc_FrameworkDensity = 19.139648

_iza_sc_avgTD10 = 1011.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 44 64 100 122 164 214 264 322 362 432 512 600 
1 4 12 25 42 66 94 131 170 208 258 312 382 447 502 578

loop_
_iza_sc_VertexSymbols
3.6_{2}.6.6.6.6
6.6.6.6.6.6_{2}

#MMJT_TO_anneal_parms 8 11.728436676 5.263036992 0.249133265 0.157814056 0.183432720 0.203489724 0.250042171 0.223288810 0.051480953
# Graph Descriptor
# 191
# 2
# 8 9
# 3
# 0 2 0
# 0 0 1
# 1 7 1

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191_2_33p Dupes Run TOTOPOL

CIF file