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CIF file

# This CIF file was created by TO_anneal version 1.009

data_154_2_31754_bgbmin.cif
# energy = 0.951230
#FD = 31.92 T-atoms/1000 Angstroms^3

_cell_length_a           5.7436
_cell_length_b           5.7436
_cell_length_c           13.1578
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 32 2 1'
_symmetry_Int_Tables_number 154

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 1.00000 0.23864 0.07429
O O_11_1 0.99997 0.99997 0.00000
O O_12_1 0.73495 0.17704 0.09173
O O_12_2 0.21616 0.49158 0.01006
O O_12_3 0.74757 0.59100 0.15238
Si Si2 0.55142 0.26656 0.10737
O O_22_1 0.30273 1.00000 0.16667

_iza_sc_Energy_eV_TO2 = 0.951230

_iza_sc_FrameworkDensity = 31.922413

_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 
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}
5.5.5.5.5.8_{4}

#MMJT_TO_anneal_parms 19 5.743611679 13.157845047 0.999999969 0.238635699 0.074288026 0.551418645 0.266555753 0.107370100 0.999968447 0.734954591 0.177042925 0.091731104 0.216156857 0.491579284 0.010058179 0.747570007 0.591004584 0.152377008 0.302731367 0.951229805
# Graph Descriptor
# 154
# 2
# 0 0 
# 5
# 0 14 0
# 0 0 1
# 0 12 1
# 0 22 1
# 1 18 1

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154_2_31754 Dupes Run TOTOPOL

CIF file