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CIF file

# This CIF file was created by TO_anneal version 1.014

data_51_3_50732_bgbmin.cif
# energy = 0.499482
#FD = 24.02 T-atoms/1000 Angstroms^3

_cell_length_a           16.1540
_cell_length_b           9.8913
_cell_length_c           5.2116
_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 0.08101 0.15788 0.00004
O O_11_1 0.00000 0.24976 1.00000
O O_11_2 0.09219 0.00000 0.11168
O O_12_1 0.16103 0.24313 -0.09699
O O_13_1 0.04204 0.13259 0.71934
Si Si2 0.16046 0.34694 0.65269
O O_22_1 0.15036 0.50000 0.75981
O O_22_2 0.25000 0.33524 0.51099
O O_23_1 0.08200 0.31766 0.43800
Si Si3 0.00000 0.22653 0.50000

_iza_sc_Energy_eV_TO2 = 0.499482

_iza_sc_FrameworkDensity = 24.017458

_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 16.153951962 9.891288687 5.211602663 0.081012538 0.157881893 0.000035223 0.160463887 0.346938536 0.652689691 0.226526893 0.249764825 0.092189486 0.111676940 0.161032793 0.243134696 -0.096990746 0.042042176 0.132589893 0.719338565 0.150356761 0.759805617 0.335237414 0.510988255 0.082000594 0.317662847 0.437999963 0.499481781
# Graph Descriptor
# 51
# 3
# 0 0 4 
# 7
# 0 9 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_50732 Dupes Run TOTOPOL

CIF file