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CIF file

# This CIF file was created by TO_anneal version 1.009

data_63_3_95258_bgbmin.cif
# energy = 0.988624
#FD = 24.32 T-atoms/1000 Angstroms^3

_cell_length_a           10.9179
_cell_length_b           14.4144
_cell_length_c           12.5423
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m c m'
_symmetry_Int_Tables_number 63

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12854 0.30114 0.13592
O O_11_1 0.11186 0.26070 0.25000
O O_11_2 0.00000 0.27842 0.07568
O O_12_1 0.23678 0.23722 0.09817
O O_13_1 0.16613 0.41029 0.14801
Si Si2 0.30557 0.13810 0.12075
O O_22_1 0.36795 0.13414 0.25000
O O_23_1 0.22208 0.05456 0.11822
O O_23_2 0.14522 0.40737 0.00053
Si Si3 0.35845 0.00026 0.07978
O O_33_1 0.50000 0.02237 0.13041

_iza_sc_Energy_eV_TO2 = 0.988624

_iza_sc_FrameworkDensity = 24.317939

_iza_sc_avgTD10 = 774.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 33 52 72 96 128 162 195 236 288 339 384 439 
1 4 10 19 31 50 74 98 125 161 202 240 281 333 391 444 
1 4 10 20 33 50 73 100 128 160 198 240 286 333 385 445

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.10_{4}
4.4.6.6.8_{2}.10_{2}
4.4.6.6_{2}.6.6_{2}

#MMJT_TO_anneal_parms 32 10.917933233 14.414391219 12.542315743 0.128541414 0.301138878 0.135916325 0.305568820 0.138095388 0.120751712 0.358450684 0.000257696 0.079779604 0.111864991 0.260696134 0.278418593 0.075679920 0.236775586 0.237216754 0.098168715 0.166131915 0.410288220 0.148012242 0.367952811 0.134144781 0.222076446 0.054564909 0.118224675 0.145221130 0.407368542 0.000528223 0.022367514 0.130407955 0.988624450
# Graph Descriptor
# 63
# 3
# 0 0 0 
# 8
# 0 18 0
# 0 23 0
# 0 0 1
# 0 25 2
# 1 18 1
# 1 0 2
# 1 9 2
# 2 24 2

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63_3_95258 Dupes Run TOTOPOL

CIF file