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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_557509_bgbmin.cif
# energy = 0.338043
#FD = 23.92 T-atoms/1000 Angstroms^3

_cell_length_a           5.2553
_cell_length_b           5.2553
_cell_length_c           36.3231
_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 0.33171 0.76298 0.03895
O O_11_1 0.50000 0.50000 0.04150
O O_11_2 0.50000 1.00000 0.03728
O O_11_3 0.19164 0.80836 0.00000
O O_12_1 0.18284 0.83634 0.07551
Si Si2 0.00000 1.00000 0.10226
O O_22_1 0.13040 0.25000 0.12500

_iza_sc_Energy_eV_TO2 = 0.338043

_iza_sc_FrameworkDensity = 23.924088

_iza_sc_avgTD10 = 1238.667

loop_
_iza_sc_CoordinationSequence
1 4 11 27 47 80 111 151 206 269 330 394 475 567 661 751 
1 4 12 27 46 78 112 166 204 260 332 410 488 557 652 760

loop_
_iza_sc_VertexSymbols
4.6.6.6.6.7_{5}
6.6.6.6.6.6_{2}

#MMJT_TO_anneal_parms 13 5.255290805 36.323053326 0.331711505 0.762982326 0.038954374 0.102255967 0.041498755 0.037276226 0.808359544 0.182838754 0.836336965 0.075505277 0.130397577 0.338043155
# Graph Descriptor
# 98
# 2
# 0 3 
# 5
# 0 7 0
# 0 8 0
# 0 22 0
# 0 0 1
# 1 9 1

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98_2_557509 Dupes Run TOTOPOL

CIF file