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CIF file

# This CIF file was created by TO_anneal version 1.007

data_169a_1_15_bgbmin.cif
# energy = 2.634153
#FD = 31.12 T-atoms/1000 Angstroms^3

_cell_length_a           5.2621
_cell_length_b           5.2621
_cell_length_c           8.0405
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 61'
_symmetry_Int_Tables_number 169

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33334 0.66666 0.00000
O O_11_1 0.47392 0.23696 0.67043
O O_11_2 0.51371 0.48629 0.04508

_iza_sc_Energy_eV_TO2 = 2.634153

_iza_sc_FrameworkDensity = 31.118248

_iza_sc_avgTD10 = 1089.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 44 72 104 138 178 228 282 340 402 472 550 632

loop_
_iza_sc_VertexSymbols
5.5.5.5.5.8_{4}

#MMJT_TO_anneal_parms 10 5.262131489 8.040482127 0.333337148 0.666662422 0.473916933 0.236958470 0.670426504 0.513707556 0.486292435 0.045084237 2.634153070
# Graph Descriptor
# 169
# 1
# 0 
# 2
# 0 7 0
# 0 22 0

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169a_1_15 Dupes Run TOTOPOL

CIF file