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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_575116_bgbmin.cif
# energy = 0.712930
#FD = 19.77 T-atoms/1000 Angstroms^3

_cell_length_a           6.6861
_cell_length_b           6.6861
_cell_length_c           27.1557
_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 0.02631 0.69394 0.00000
O O_11_1 0.00000 0.50000 0.03367
O O_11_2 0.13488 0.13488 0.00000
O O_11_3 0.25220 0.74780 0.00000
O O_12_1 0.33120 1.00000 0.05869
Si Si2 0.50000 1.00000 0.10027
O O_22_1 0.49996 0.25000 0.12500

_iza_sc_Energy_eV_TO2 = 0.712930

_iza_sc_FrameworkDensity = 19.769712

_iza_sc_avgTD10 = 1047.333

loop_
_iza_sc_CoordinationSequence
1 4 9 21 38 63 88 123 174 232 270 348 434 508 554 670 
1 4 10 24 38 67 100 136 180 232 304 367 412 506 608 684

loop_
_iza_sc_VertexSymbols
3.4.7.7.7.7
3.7_{2}.7.7.7.7

#MMJT_TO_anneal_parms 13 6.686136959 27.155660466 0.026305132 0.693938407 0.000001022 0.100271800 0.033671974 0.134875713 0.747804551 0.331200674 0.999999901 0.058685890 0.499961153 0.712929972
# Graph Descriptor
# 98
# 2
# 0 6 
# 5
# 0 4 0
# 0 18 0
# 0 22 0
# 0 17 1
# 1 11 1

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98_2_575116 Dupes Run TOTOPOL

CIF file