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CIF file

# This CIF file was created by TO_anneal version 1.014

data_51_3_55591_bgbmin.cif
# energy = 0.381394
#FD = 20.39 T-atoms/1000 Angstroms^3

_cell_length_a           15.6622
_cell_length_b           9.8455
_cell_length_c           6.3596
_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 0.08548 0.15609 0.36561
O O_11_1 0.00000 0.21195 0.50000
O O_11_2 0.12005 0.00000 0.43068
O O_12_1 0.15245 0.26536 0.24354
O O_13_1 0.03914 0.13158 0.15874
Si Si2 0.16278 0.33827 1.00000
O O_22_1 0.16870 0.50000 1.04004
O O_22_2 0.25000 0.28610 0.88124
O O_23_1 0.07462 0.32002 0.87889
Si Si3 0.00000 0.23761 1.00000

_iza_sc_Energy_eV_TO2 = 0.381394

_iza_sc_FrameworkDensity = 20.394249

_iza_sc_avgTD10 = 785.400

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 51 73 98 128 165 203 244 292 340 392 456 
1 4 9 18 32 51 75 101 130 166 203 244 294 342 395 459 
1 4 8 18 32 52 72 98 134 158 206 248 284 342 402 446

loop_
_iza_sc_VertexSymbols
3.4.6.8.8.10
3.4.6.8.8.10
3.3.6.6.10.10

#MMJT_TO_anneal_parms 26 15.662201777 9.845488403 6.359635193 0.085475435 0.156091208 0.365605065 0.162779685 0.338269551 0.999999775 0.237610574 0.211949463 0.120051235 0.430678834 0.152454102 0.265356623 0.243537274 0.039139067 0.131575323 0.158742086 0.168703830 1.040040396 0.286101961 0.881241999 0.074620451 0.320018019 0.878892056 0.381393869
# Graph Descriptor
# 51
# 3
# 0 0 5 
# 7
# 0 10 0
# 0 18 0
# 0 2 1
# 0 2 2
# 1 21 1
# 1 24 1
# 1 0 2

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51_3_55591 Dupes Run TOTOPOL

CIF file