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CIF file

# This CIF file was created by TO_anneal version 1.009

data_188_2_501_bgbmin.cif
# energy = 0.371378
#FD = 20.79 T-atoms/1000 Angstroms^3

_cell_length_a           8.8571
_cell_length_b           8.8571
_cell_length_c           16.9923
_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 0.00216 0.19419 0.16338
O O_11_1 0.17226 0.17044 0.15505
O O_11_2 0.00331 0.27213 0.25000
O O_12_1 0.00223 0.32520 0.09573
Si Si2 0.33212 0.33273 0.00000
O O_22_1 0.54239 0.08477 0.00000
O O_22_2 0.21039 0.42078 0.00000
O O_22_3 0.24633 0.12317 0.00000

_iza_sc_Energy_eV_TO2 = 0.371378

_iza_sc_FrameworkDensity = 20.789572

_iza_sc_avgTD10 = 947.000

loop_
_iza_sc_CoordinationSequence
1 4 8 15 33 62 86 109 157 208 251 305 351 408 500 577 
1 4 12 22 38 59 89 124 158 202 251 307 360 427 493 558

loop_
_iza_sc_VertexSymbols
3.10_{4}.4.5.4.5
5.6.5.6.5.10_{2}

#MMJT_TO_anneal_parms 19 8.857110237 16.992252534 0.002161818 0.194188055 0.163375129 0.332116137 0.332730281 0.000001485 0.172259247 0.170440883 0.155051443 0.003312477 0.272134960 0.002231340 0.325196483 0.095731237 0.084774411 0.420783293 0.123165389 0.371378165
# Graph Descriptor
# 188
# 2
# 0 0 
# 6
# 0 1 0
# 0 7 0
# 0 18 1
# 1 17 1
# 1 18 1
# 1 20 1

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188_2_501 Dupes Run TOTOPOL

CIF file