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CIF file

# This CIF file was created by TO_anneal version 1.009

data_72_2_918_bgbmin.cif
# energy = 0.004745
#FD = 22.40 T-atoms/1000 Angstroms^3

_cell_length_a           8.6286
_cell_length_b           10.3560
_cell_length_c           15.9837
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I b a m'
_symmetry_Int_Tables_number 72

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.06228 0.13994 0.34330
O O_11_1 0.00000 0.00000 0.37344
O O_11_2 0.00000 0.17095 0.25000
O O_12_1 0.00001 0.24997 0.09303
O O_12_2 0.24999 0.13985 0.34334
Si Si2 0.10439 0.38004 0.09396
O O_22_1 0.00000 0.50000 0.12663
O O_22_2 0.16633 0.40970 0.00000

_iza_sc_Energy_eV_TO2 = 0.004745

_iza_sc_FrameworkDensity = 22.404861

_iza_sc_avgTD10 = 1015.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 42 64 94 129 170 214 259 316 379 444 513 589 
1 4 11 24 42 67 97 129 167 212 264 319 378 443 513 591

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

#MMJT_TO_anneal_parms 20 8.628597393 10.355955573 15.983700932 0.062284194 0.139943141 0.343295555 0.104391036 0.380036018 0.093955436 0.373435717 0.170947489 0.000010125 0.249973952 0.093027431 0.249987352 0.139845093 0.343341049 0.126628758 0.166326411 0.409699137 0.004744752
# Graph Descriptor
# 72
# 2
# 0 0 
# 6
# 0 1 0
# 0 9 0
# 0 9 1
# 0 16 1
# 1 2 1
# 1 17 1

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72_2_918 Dupes Run TOTOPOL

CIF file