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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_355514_bgbmin.cif
# energy = 0.273964
#FD = 25.71 T-atoms/1000 Angstroms^3

_cell_length_a           6.7188
_cell_length_b           6.7188
_cell_length_c           27.5725
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.04614 0.31661 0.03462
O O_11_1 0.00000 0.50000 0.00000
O O_11_2 0.15939 0.15939 0.00000
O O_12_1 0.16981 0.40065 0.08576
O O_12_2 0.17688 0.75463 0.04773
Si Si2 0.31151 0.60308 0.07909
O O_22_1 0.50000 0.50000 0.05133
O O_22_2 0.37312 0.75000 0.12500

_iza_sc_Energy_eV_TO2 = 0.273964

_iza_sc_FrameworkDensity = 25.709223

_iza_sc_avgTD10 = 1212.000

loop_
_iza_sc_CoordinationSequence
1 4 8 20 41 74 105 156 203 277 330 413 490 573 671 779 
1 4 9 20 39 75 101 156 201 266 333 410 486 581 660 770

loop_
_iza_sc_VertexSymbols
3.8.3.10_{2}.8_{4}.10_{5}
3.8_{4}.8_{2}.8_{2}.8_{2}.8_{3}

#MMJT_TO_anneal_parms 18 6.718810620 27.572505011 0.046140787 0.316612721 0.034618134 0.311508790 0.603078835 0.079093443 0.000001427 0.159385361 0.169813031 0.400650560 0.085760737 0.176883287 0.754630203 0.047734457 0.051331213 0.373115793 0.273963721
# Graph Descriptor
# 98
# 2
# 0 0 
# 6
# 0 4 0
# 0 15 0
# 0 0 1
# 0 4 1
# 1 7 1
# 1 14 1

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98_2_355514 Dupes Run TOTOPOL

CIF file