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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_34108_bgbmin.cif
# energy = 0.064340
#FD = 17.51 T-atoms/1000 Angstroms^3

_cell_length_a           9.5631
_cell_length_b           16.1994
_cell_length_c           8.0409
_cell_angle_alpha        90.0000
_cell_angle_beta         146.6296
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24820 0.17503 0.36580
O O_11_1 0.00000 0.18222 1.00000
O O_11_2 0.50000 0.18064 0.50000
O O_11_3 0.25000 0.25000 0.50000
O O_12_1 0.24501 0.08555 0.46365
Si Si2 0.24775 0.00000 0.36101
O O_22_1 0.00000 0.00000 1.00000
O O_22_2 0.50000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.064340

_iza_sc_FrameworkDensity = 17.513628

_iza_sc_avgTD10 = 756.333

loop_
_iza_sc_CoordinationSequence
1 4 10 19 33 51 72 96 126 160 196 235 281 331 382 436 
1 4 8 16 30 48 66 92 128 158 182 230 294 330 354 430

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.10_{2}
4.4.4.4.10_{2}.0

#MMJT_TO_anneal_parms 14 9.563086329 16.199430179 8.040908962 2.559168559 0.248199237 0.175025331 0.365801675 0.247746783 0.361007422 0.182219988 0.180635715 0.245005610 0.085546059 0.463650607 0.064339572
# Graph Descriptor
# 12
# 2
# 0 16 
# 6
# 0 3 0
# 0 7 0
# 0 16 0
# 0 0 1
# 1 3 1
# 1 7 1

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12_2_34108 Dupes Run TOTOPOL

CIF file