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CIF file

# This CIF file was created by TO_anneal version 1.007

data_133-2_1_45_bgbmin.cif
# energy = 2.289582
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           6.2718
_cell_length_b           6.2718
_cell_length_c           12.2027
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42/n b c'
_symmetry_Int_Tables_number 133
_space_group.IT_coordinate_system_code '2'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00095 0.09644 0.12573
O O_11_1 -0.00783 -0.00783 0.25000
O O_11_2 0.00000 0.00000 0.00000
O O_11_3 -0.25000 0.00272 0.12526

_iza_sc_Energy_eV_TO2 = 2.289582

_iza_sc_FrameworkDensity = 33.333331

_iza_sc_avgTD10 = 1425.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 50 86 130 182 242 310 386 470 562 662 770 886

loop_
_iza_sc_VertexSymbols
4.8_{3}.4.8_{3}.8_{2}.0

#MMJT_TO_anneal_parms 9 6.271810168 12.202686729 0.000948302 0.096439554 0.125729432 -0.007830237 -0.249999573 0.002718997 0.125261559 2.289581901
# Graph Descriptor
# 133-2
# 1
# 0 
# 3
# 0 9 0
# 0 14 0
# 0 23 0

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133-2_1_45 Dupes Run TOTOPOL

CIF file