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CIF file

# This CIF file was created by TO_anneal version 1.009

data_101_2_145_bgbmin.cif
# energy = 0.596432
#FD = 15.23 T-atoms/1000 Angstroms^3

_cell_length_a           14.3148
_cell_length_b           14.3148
_cell_length_c           5.1265
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42 c m'
_symmetry_Int_Tables_number 101

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10975 0.46877 0.00000
O O_11_1 0.00000 0.50000 0.00001
O O_11_2 0.14468 0.44965 0.30351
O O_12_1 0.16492 0.39671 0.80532
Si Si2 0.27610 0.43421 0.75604
O O_22_1 0.30366 0.50000 1.00000
O O_22_2 0.34352 0.34352 0.75687

_iza_sc_Energy_eV_TO2 = 0.596432

_iza_sc_FrameworkDensity = 15.231227

_iza_sc_avgTD10 = 598.500

loop_
_iza_sc_CoordinationSequence
1 4 8 14 25 39 52 66 88 123 157 188 220 249 289 339 
1 4 10 19 28 38 53 74 101 132 160 185 217 260 309 356

loop_
_iza_sc_VertexSymbols
4.4.4.4.20_{1152}.0
4.6.4.6.6.20_{1152}

#MMJT_TO_anneal_parms 19 14.314752556 5.126457855 0.109753533 0.468770099 0.276101244 0.434208858 0.756041498 0.000006626 0.144683634 0.449653108 0.303506687 0.164924676 0.396712660 0.805321500 0.303656729 0.499999095 0.999998518 0.343519067 0.756874742 0.596432037
# Graph Descriptor
# 101
# 2
# 0 0 
# 5
# 0 6 0
# 0 22 0
# 0 2 1
# 1 22 1
# 1 34 1

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101_2_145 Dupes Run TOTOPOL

CIF file