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CIF file

# This CIF file was created by TO_anneal version 1.011

data_53_3_776195_bgbmin.cif
# energy = 0.908539
#FD = 25.97 T-atoms/1000 Angstroms^3

_cell_length_a           7.1629
_cell_length_b           6.4387
_cell_length_c           13.3570
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m n a'
_symmetry_Int_Tables_number 53

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22155 0.82770 0.14124
O O_11_1 0.25000 0.71769 0.25000
O O_11_2 0.00000 0.85236 0.12130
O O_12_1 0.31150 0.06243 0.14708
O O_13_1 0.30685 0.32130 -0.05187
Si Si2 0.50000 0.18749 0.11669
O O_23_1 0.50000 0.18397 0.00924
O O_23_2 0.50000 0.44697 0.10986
Si Si3 0.50000 0.40889 0.00000

_iza_sc_Energy_eV_TO2 = 0.908539

_iza_sc_FrameworkDensity = 25.973159

_iza_sc_avgTD10 = 932.000

loop_
_iza_sc_CoordinationSequence
1 4 11 21 39 60 89 118 153 195 240 293 341 403 474 539 
1 4 10 23 41 60 87 121 154 192 240 292 348 407 465 536 
1 4 10 23 41 60 87 121 154 192 240 292 348 407 465 536

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.8_{3}.5.8_{3}
4.4.6_{2}.8_{2}.6_{2}.8_{2}
4.4.6_{2}.8_{2}.6_{2}.8_{2}

#MMJT_TO_anneal_parms 23 7.162920177 6.438690189 13.356958425 0.221551447 0.827699262 0.141244603 0.187489423 0.116692190 0.408886252 0.000001030 0.717694600 0.852355069 0.121295904 0.311501539 0.062432560 0.147076467 0.306853099 0.321296199 -0.051874808 0.183970802 0.009241709 0.446971900 0.109855842 0.908538611
# Graph Descriptor
# 53
# 3
# 0 12 12 
# 6
# 0 3 0
# 0 21 0
# 0 1 1
# 0 7 2
# 1 0 2
# 1 7 2

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53_3_776195 Dupes Run TOTOPOL

CIF file