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CIF file

# This CIF file was created by TO_anneal version 1.011

data_141_3_9699_bgbmin.cif
# energy = 0.112985
#FD = 16.60 T-atoms/1000 Angstroms^3

_cell_length_a           10.8515
_cell_length_b           10.8515
_cell_length_c           49.1251
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'I 41/a m d:1'
_symmetry_Int_Tables_number 141

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.13766 0.12732 0.12500
O O_11_1 0.22289 0.25000 0.12500
O O_11_2 0.20368 0.00000 0.11445
O O_11_3 0.00000 0.14461 0.11152
O O_12_1 0.12443 0.37877 0.09243
Si Si2 0.12651 0.36366 0.05982
O O_22_1 0.12574 0.50000 0.04644
O O_22_2 0.00000 0.29296 0.05059
O O_23_1 0.25320 0.29227 0.05002
Si Si3 0.36582 0.35397 0.03195
O O_33_1 0.33505 0.33505 0.00000
O O_33_2 0.37287 0.50000 0.03847
O O_33_3 0.50000 0.29267 0.03891

_iza_sc_Energy_eV_TO2 = 0.112985

_iza_sc_FrameworkDensity = 16.595342

_iza_sc_avgTD10 = 556.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 21 34 52 71 90 115 147 178 207 243 287 331 
1 4 8 13 21 34 52 71 90 115 147 178 207 243 287 331 
1 4 8 13 21 34 52 71 90 115 147 178 207 243 287 331

loop_
_iza_sc_VertexSymbols
4.4.4.12.4.12_{2}
4.4.4.12.4.12_{2}
4.4.4.12.4.12_{2}

#MMJT_TO_anneal_parms 31 10.851526438 49.125089295 0.137658251 0.127321961 0.124999998 0.126514726 0.363659577 0.059821577 0.365816292 0.353967321 0.031954315 0.222894580 0.203684923 0.114454703 0.144613854 0.111524221 0.124432688 0.378773266 0.092432295 0.125742343 0.046438207 0.292955680 0.050593755 0.253204852 0.292274381 0.050023665 0.335046743 0.372866011 0.038472627 0.292669902 0.038911601 0.112984610
# Graph Descriptor
# 141
# 3
# 0 0 0 
# 10
# 0 9 0
# 0 23 0
# 0 25 0
# 0 9 1
# 1 24 1
# 1 25 1
# 1 0 2
# 2 10 2
# 2 24 2
# 2 26 2

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141_3_9699 Dupes Run TOTOPOL

CIF file