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CIF file

# This CIF file was created by TO_anneal version 1.009

data_9_2_392_bgbmin.cif
# energy = 0.984930
#FD = 30.99 T-atoms/1000 Angstroms^3

_cell_length_a           5.1628
_cell_length_b           10.0376
_cell_length_c           9.1074
_cell_angle_alpha        90.0000
_cell_angle_beta         146.8430
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C c'
_symmetry_Int_Tables_number 9

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.04384 0.00000
O O_11_1 0.52647 0.00004 0.18218
O O_12_1 0.82318 0.04515 0.55559
O O_12_2 0.92282 0.20528 0.00003
Si Si2 0.57870 0.19388 0.44019
O O_22_1 0.99995 0.24284 0.73598

_iza_sc_Energy_eV_TO2 = 0.984930

_iza_sc_FrameworkDensity = 30.991650

_iza_sc_avgTD10 = 1127.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 44 72 104 144 188 240 296 360 428 504 584 672 
1 4 10 24 44 72 104 144 188 240 296 360 428 504 584 672

loop_
_iza_sc_VertexSymbols
4.4.8_{4}.8_{4}.8_{8}.8_{8}
4.4.8_{4}.8_{4}.8_{8}.8_{8}

#MMJT_TO_anneal_parms 20 5.162830679 10.037553231 9.107395592 2.562894502 0.043836497 0.578699866 0.193879046 0.440188161 0.526465515 0.000041182 0.182179508 0.823178901 0.045154167 0.555586317 0.922819039 0.205280613 0.000032043 0.999948486 0.242839668 0.735981469 0.984930063
# Graph Descriptor
# 9
# 2
# 0 0 
# 4
# 0 11 0
# 0 14 1
# 0 18 1
# 1 15 1

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9_2_392 Dupes Run TOTOPOL

CIF file