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CIF file

# This CIF file was created by TO_anneal version 1.009

data_122_2_72427_bgbmin.cif
# energy = 0.538683
#FD = 27.29 T-atoms/1000 Angstroms^3

_cell_length_a           8.4273
_cell_length_b           8.4273
_cell_length_c           16.5135
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 2 d'
_symmetry_Int_Tables_number 122

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.50000 0.25117 0.02977
O O_11_1 0.35385 0.34973 0.00000
O O_11_2 0.49958 0.25000 0.12500
O O_12_1 0.10323 0.39634 0.01098
Si Si2 0.00000 0.76738 0.03376
O O_22_1 0.15127 0.10862 0.03781
O O_22_2 0.08122 0.75000 0.12500

_iza_sc_Energy_eV_TO2 = 0.538683

_iza_sc_FrameworkDensity = 27.285401

_iza_sc_avgTD10 = 1088.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 43 68 102 139 183 230 283 343 410 479 555 638 
1 4 11 24 43 68 102 139 183 230 283 343 410 479 555 638

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

#MMJT_TO_anneal_parms 19 8.427327976 16.513527465 0.499998908 0.251170171 0.029774986 0.000004282 0.767375979 0.033761340 0.353853300 0.349731025 0.000003633 0.499583115 0.103232148 0.396336913 0.010975567 0.151271577 0.108618109 0.037808906 0.081219929 0.538682773
# Graph Descriptor
# 122
# 2
# 0 0 
# 5
# 0 10 0
# 0 21 0
# 0 9 1
# 1 12 1
# 1 22 1

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122_2_72427 Dupes Run TOTOPOL

CIF file