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CIF file

# This CIF file was created by TO_anneal version 1.007

data_133_1_9_bgbmin.cif
# energy = 1.286058
#FD = 29.04 T-atoms/1000 Angstroms^3

_cell_length_a           7.5235
_cell_length_b           7.5235
_cell_length_c           9.7353
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P 42/n b c:1'
_symmetry_Int_Tables_number 133

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10357 0.30541 0.14183
O O_11_1 0.50000 0.00000 0.12903
O O_11_2 0.50000 0.32918 0.25000
O O_11_3 0.22338 0.27662 0.00000
O O_11_4 0.25000 0.25000 0.25000

_iza_sc_Energy_eV_TO2 = 1.286058

_iza_sc_FrameworkDensity = 29.035997

_iza_sc_avgTD10 = 1242.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 44 78 111 158 209 269 334 407 481 570 661 762

loop_
_iza_sc_VertexSymbols
4.7_{3}.4.7_{4}.7.7_{3}

#MMJT_TO_anneal_parms 8 7.523451257 9.735292711 0.103570845 0.305409227 0.141829064 0.129027200 0.329175036 0.276616623 1.286058169
# Graph Descriptor
# 133
# 1
# 0 
# 4
# 0 2 0
# 0 5 0
# 0 13 0
# 0 14 0

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133_1_9 Dupes Run TOTOPOL

CIF file