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CIF file

# This CIF file was created by TO_anneal version 1.014

data_51_3_34753_bgbmin.cif
# energy = 0.007938
#FD = 17.05 T-atoms/1000 Angstroms^3

_cell_length_a           10.0965
_cell_length_b           14.8722
_cell_length_c           9.3727
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m m a'
_symmetry_Int_Tables_number 51

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.09725 0.10522 0.12396
O O_11_1 0.00000 0.14290 1.00000
O O_11_2 0.06585 0.00000 0.15212
O O_11_3 0.25000 0.11708 0.07438
O O_12_1 0.07165 0.16089 0.26945
Si Si2 0.09835 0.24987 0.36414
O O_22_1 0.00000 0.24986 0.50000
O O_22_2 0.25000 0.24987 0.42002
O O_23_1 0.07159 0.33883 0.26942
Si Si3 0.09725 0.39482 0.12421
O O_33_1 0.00000 0.35748 1.00000
O O_33_2 0.06602 0.50000 0.15294
O O_33_3 0.25000 0.38295 0.07458

_iza_sc_Energy_eV_TO2 = 0.007938

_iza_sc_FrameworkDensity = 17.053027

_iza_sc_avgTD10 = 767.667

loop_
_iza_sc_CoordinationSequence
1 4 9 18 33 52 73 96 123 158 199 239 280 329 383 438 
1 4 10 21 34 48 70 100 130 159 194 236 282 332 384 439 
1 4 9 18 33 52 73 96 123 158 199 239 280 329 383 438

loop_
_iza_sc_VertexSymbols
4.4.4.6.8.8
4.8_{2}.4.8_{2}.6.8_{2}
4.4.4.6.8.8

#MMJT_TO_anneal_parms 31 10.096502565 14.872151877 9.372705760 0.097247704 0.105220798 0.123962308 0.098349658 0.249868656 0.364143574 0.097254335 0.394815630 0.124206626 0.142895668 0.065850169 0.152115947 0.117080715 0.074379157 0.071648170 0.160891648 0.269453934 0.249857307 0.249870038 0.420024025 0.071587893 0.338833926 0.269420414 0.357482480 0.066019917 0.152938471 0.382949573 0.074581856 0.007938347
# Graph Descriptor
# 51
# 3
# 0 0 0 
# 10
# 0 9 0
# 0 18 0
# 0 24 0
# 0 0 1
# 1 10 1
# 1 24 1
# 1 0 2
# 2 9 2
# 2 21 2
# 2 24 2

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51_3_34753 Dupes Run TOTOPOL

CIF file