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CIF file

# This CIF file was created by TO_anneal version 1.009

data_137_2_149_bgbmin.cif
# energy = 0.002504
#FD = 18.17 T-atoms/1000 Angstroms^3

_cell_length_a           13.3271
_cell_length_b           13.3271
_cell_length_c           9.9175
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P 42/n m c:1'
_symmetry_Int_Tables_number 137

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.23965 0.11205 0.16726
O O_11_1 0.19446 0.00000 0.15247
O O_12_1 0.14741 0.19031 0.18545
O O_12_2 0.30335 0.13951 0.03305
O O_12_3 0.18690 0.38323 0.20238
Si Si2 0.11777 0.29998 0.12771
O O_22_1 0.00000 0.32260 0.15676

_iza_sc_Energy_eV_TO2 = 0.002504

_iza_sc_FrameworkDensity = 18.166869

_iza_sc_avgTD10 = 738.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 49 69 93 121 153 189 228 270 317 368 422 
1 4 9 18 32 49 69 93 121 153 189 228 270 317 368 422

loop_
_iza_sc_VertexSymbols
4.4.4.8_{2}.8.8
4.4.4.8_{2}.8.8

#MMJT_TO_anneal_parms 21 13.327069881 9.917461895 0.239652634 0.112052902 0.167256919 0.117769517 0.299978670 0.127707612 0.194457846 0.152473589 0.147408408 0.190307544 0.185447433 0.303352548 0.139507386 0.033049572 0.186903366 0.383227615 0.202379361 0.322602047 0.156755230 0.002504344
# Graph Descriptor
# 137
# 2
# 0 0 
# 5
# 0 23 0
# 0 0 1
# 0 9 1
# 0 14 1
# 1 25 1

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137_2_149 Dupes Run TOTOPOL

CIF file