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CIF file

# This CIF file was created by TO_anneal version 1.006

data_134_2_10502_bgbmin.cif
# energy = 0.040047
#FD = 17.60 T-atoms/1000 Angstroms^3

_cell_length_a           9.8207
_cell_length_b           9.8207
_cell_length_c           11.7852
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P 42/n n m:1'
_symmetry_Int_Tables_number 134

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00028 0.20951 0.13661
O O_11_1 0.00000 0.19521 0.00000
O O_11_2 0.13441 0.86559 0.18684
O O_11_3 0.13621 0.13621 0.18588
O O_12_1 0.00049 0.36680 0.16920
Si Si2 0.00000 0.50000 0.25000

_iza_sc_Energy_eV_TO2 = 0.040047

_iza_sc_FrameworkDensity = 17.595770

_iza_sc_avgTD10 = 742.200

loop_
_iza_sc_CoordinationSequence
1 4 9 19 34 48 66 96 127 151 183 232 281 316 357 427 
1 4 12 18 28 52 78 88 112 162 204 220 254 328 396 414

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.6
6.6.6.6.6.6

#MMJT_TO_anneal_parms 13 9.820699766 11.785196929 0.000275995 0.209511825 0.136613590 0.195207476 0.865587545 0.186840638 0.136207752 0.185879408 0.000488558 0.366797027 0.169201938 0.040047027
# Graph Descriptor
# 134
# 2
# 0 17 
# 4
# 0 7 0
# 0 34 0
# 0 38 0
# 0 0 1

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134_2_10502 Dupes Run TOTOPOL

CIF file