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CIF file

# This CIF file was created by TO_anneal version 1.009

data_188_2_9448_bgbmin.cif
# energy = 0.009845
#FD = 16.56 T-atoms/1000 Angstroms^3

_cell_length_a           13.5216
_cell_length_b           13.5216
_cell_length_c           9.1547
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -6 c 2'
_symmetry_Int_Tables_number 188

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33792 0.46674 0.08245
O O_11_1 0.34985 0.50988 0.25000
O O_11_2 0.08105 0.54053 0.00000
O O_11_3 0.24229 0.48459 0.00000
O O_12_1 0.30158 0.33333 0.07977
Si Si2 0.20451 0.19993 0.08245
O O_22_1 0.17330 0.15679 0.25000
O O_22_2 0.09104 0.18208 0.00000
O O_22_3 0.25228 0.12614 0.00000

_iza_sc_Energy_eV_TO2 = 0.009845

_iza_sc_FrameworkDensity = 16.556795

_iza_sc_avgTD10 = 772.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 33 50 72 98 128 160 196 238 283 332 384 440 
1 4 10 20 33 50 72 98 128 160 196 238 283 332 384 440

loop_
_iza_sc_VertexSymbols
4.6.4.6_{2}.6.8_{2}
4.6.4.6_{2}.6.8_{2}

#MMJT_TO_anneal_parms 19 13.521640539 9.154730442 0.337915493 0.466736110 0.082450018 0.204514003 0.199930533 0.082451172 0.349846384 0.509877637 0.540525360 0.484589731 0.301578922 0.333331999 0.079767572 0.173302737 0.156786995 0.182077399 0.126141316 0.009844804
# Graph Descriptor
# 188
# 2
# 0 0 
# 7
# 0 7 0
# 0 17 0
# 0 18 0
# 0 0 1
# 1 7 1
# 1 18 1
# 1 20 1

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188_2_9448 Dupes Run TOTOPOL

CIF file