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CIF file

# This CIF file was created by TO_anneal version 1.009

data_118_2_94764_bgbmin.cif
# energy = 0.016874
#FD = 17.47 T-atoms/1000 Angstroms^3

_cell_length_a           7.1647
_cell_length_b           7.1647
_cell_length_c           17.8376
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 n 2'
_symmetry_Int_Tables_number 118

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22276 0.50001 0.03661
O O_11_1 0.00000 0.50000 0.02070
O O_11_2 0.31473 0.68528 0.00000
O O_12_1 0.26005 0.50000 0.12563
Si Si2 0.28163 0.50000 0.21547
O O_22_1 0.50000 0.50000 0.23781
O O_22_2 0.18456 0.68456 0.25000
O O_22_3 0.18456 0.31544 0.25000

_iza_sc_Energy_eV_TO2 = 0.016874

_iza_sc_FrameworkDensity = 17.473806

_iza_sc_avgTD10 = 1033.000

loop_
_iza_sc_CoordinationSequence
1 4 11 23 44 67 95 134 168 215 271 320 380 454 520 599 
1 4 11 23 44 67 95 134 168 215 271 320 380 454 520 599

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.8_{2}.5.8_{2}
4.5_{2}.5.8_{2}.5.8_{2}

#MMJT_TO_anneal_parms 18 7.164707672 17.837562790 0.222762739 0.500010929 0.036610908 0.281630799 0.500002565 0.215469760 0.020703514 0.314726875 0.685284256 0.000000633 0.260049674 0.500004978 0.125625566 0.237809633 0.684562090 0.315442253 0.016874207
# Graph Descriptor
# 118
# 2
# 0 0 
# 6
# 0 4 0
# 0 10 0
# 0 0 1
# 1 7 1
# 1 19 1
# 1 21 1

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118_2_94764 Dupes Run TOTOPOL

CIF file