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CIF file

# This CIF file was created by TO_anneal version 1.009

data_63_3_163827_bgbmin.cif
# energy = 0.578537
#FD = 26.44 T-atoms/1000 Angstroms^3

_cell_length_a           11.0662
_cell_length_b           12.5420
_cell_length_c           5.4499
_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 0.50000 0.05467 0.25000
O O_11_1 0.00000 0.50000 0.00000
O O_12_1 0.36685 0.00000 0.25000
Si Si2 0.21716 0.39001 0.25000
O O_23_1 0.12974 0.28722 0.25000
O O_23_2 0.30085 0.38237 0.00461
Si Si3 0.13697 0.15820 0.25000
O O_33_1 0.00000 0.11328 0.25000

_iza_sc_Energy_eV_TO2 = 0.578537

_iza_sc_FrameworkDensity = 26.440616

_iza_sc_avgTD10 = 908.600

loop_
_iza_sc_CoordinationSequence
1 4 12 24 40 60 82 122 158 194 232 270 354 426 468 506 
1 4 10 21 35 56 88 113 149 193 227 298 332 386 477 519 
1 4 10 19 35 60 85 118 140 182 256 287 337 371 443 586

loop_
_iza_sc_VertexSymbols
5.6_{2}.6.6.6.6
4.6.4.6.5.6
4.6.4.6.5.6

#MMJT_TO_anneal_parms 16 11.066243661 12.542014086 5.449929906 0.054665776 0.217164253 0.390005682 0.136968492 0.158197701 0.366847141 0.000001127 0.129743547 0.287222857 0.300846464 0.382372290 0.004608621 0.113278787 0.578537099
# Graph Descriptor
# 63
# 3
# 2 10 10 
# 5
# 0 9 0
# 0 2 1
# 1 0 2
# 1 17 2
# 2 5 2

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63_3_163827 Dupes Run TOTOPOL

CIF file