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CIF file

# This CIF file was created by TO_anneal version 1.009

data_88_2_35424_bgbmin.cif
# energy = 0.010575
#FD = 25.07 T-atoms/1000 Angstroms^3

_cell_length_a           8.9003
_cell_length_b           8.9003
_cell_length_c           16.1118
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41/a'
_symmetry_Int_Tables_number 88

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22944 0.04994 0.52395
O O_11_1 0.09509 0.17301 0.52900
O O_12_1 0.12386 0.12780 0.72841
O O_12_2 0.00032 0.21428 0.86578
Si Si2 0.05676 0.21266 0.96125
O O_22_1 0.18331 0.08365 0.97610

_iza_sc_Energy_eV_TO2 = 0.010575

_iza_sc_FrameworkDensity = 25.072238

_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 20 8.900349049 16.111753182 0.229443387 0.049939319 0.523945140 0.056758033 0.212663430 0.961250577 0.095094668 0.173006247 0.528999037 0.123864790 0.127801739 0.728411539 0.000322886 0.214283883 0.865782445 0.183314597 0.083645307 0.976101610 0.010575388
# Graph Descriptor
# 88
# 2
# 0 0 
# 4
# 0 17 0
# 0 4 1
# 0 9 1
# 1 18 1

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88_2_35424 Dupes Run TOTOPOL

CIF file