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CIF file

# This CIF file was created by TO_anneal version 1.007

data_48_1_25_bgbmin.cif
# energy = 0.240913
#FD = 21.75 T-atoms/1000 Angstroms^3

_cell_length_a           9.1000
_cell_length_b           4.4408
_cell_length_c           9.1023
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P n n n:1'
_symmetry_Int_Tables_number 48

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15104 0.19885 0.10401
O O_11_1 0.00000 0.00000 0.14153
O O_11_2 0.25000 0.00000 1.00000
O O_11_3 0.13523 0.50000 1.00000
O O_11_4 0.25000 0.25000 0.25000

_iza_sc_Energy_eV_TO2 = 0.240913

_iza_sc_FrameworkDensity = 21.748791

_iza_sc_avgTD10 = 1102.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 45 70 102 141 183 232 289 347 414 488 563 649

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.8

#MMJT_TO_anneal_parms 9 9.100024419 4.440812908 9.102272656 0.151043014 0.198852357 0.104005023 0.141528698 0.249999994 0.135231035 0.240913311
# Graph Descriptor
# 48
# 1
# 0 
# 4
# 0 3 0
# 0 12 0
# 0 15 0
# 0 18 0

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48_1_25 Dupes Run TOTOPOL

CIF file