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CIF file

# This CIF file was created by TO_anneal version 1.014

data_53_3_228721_bgbmin.cif
# energy = 0.032851
#FD = 19.76 T-atoms/1000 Angstroms^3

_cell_length_a           8.9022
_cell_length_b           15.0805
_cell_length_c           9.0481
_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 0.16847 0.09087 0.09394
O O_11_1 0.25000 0.07051 0.25000
O O_11_2 0.15872 1.00000 0.00000
O O_11_3 0.00000 0.12877 0.12235
O O_12_1 0.26645 0.16231 0.00311
Si Si2 0.31940 0.75026 0.08511
O O_22_1 0.25000 0.75073 0.25000
O O_22_2 0.50000 0.75035 0.09732
O O_23_1 0.26663 0.33769 0.00175
Si Si3 0.16871 0.40884 0.09333
O O_33_1 0.25000 0.42845 0.25000
O O_33_2 0.15939 0.50000 0.00000
O O_33_3 0.00000 0.37102 0.12088

_iza_sc_Energy_eV_TO2 = 0.032851

_iza_sc_FrameworkDensity = 19.757753

_iza_sc_avgTD10 = 992.333

loop_
_iza_sc_CoordinationSequence
1 4 11 24 42 65 93 126 164 207 255 308 366 429 499 573 
1 4 12 25 42 65 92 126 164 206 256 309 368 431 498 572 
1 4 11 24 42 65 93 126 164 207 255 308 366 429 499 573

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6_{2}
6.6_{2}.6.6_{2}.6_{2}.6_{2}
4.6_{2}.6.6.6.6_{2}

#MMJT_TO_anneal_parms 29 8.902240419 15.080489565 9.048132107 0.168467674 0.090872986 0.093938741 0.319396122 0.750258208 0.085113028 0.168705436 0.408839149 0.093333458 0.070514602 0.158722793 0.128773611 0.122349850 0.266453429 0.162313579 0.003106937 0.750733959 0.750347008 0.097316125 0.266629669 0.337688318 0.001746701 0.428447575 0.159389391 0.371017474 0.120876071 0.032850997
# Graph Descriptor
# 53
# 3
# 0 0 0 
# 10
# 0 3 0
# 0 6 0
# 0 21 0
# 0 7 1
# 1 3 1
# 1 24 1
# 1 7 2
# 2 3 2
# 2 7 2
# 2 21 2

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53_3_228721 Dupes Run TOTOPOL

CIF file