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CIF file

# This CIF file was created by TO_anneal version 1.007

data_134_1_23_bgbmin.cif
# energy = 4.378710
#FD = 32.46 T-atoms/1000 Angstroms^3

_cell_length_a           4.3658
_cell_length_b           4.3658
_cell_length_c           12.9312
_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 0.00000 0.50000 0.12507
O O_11_1 0.00000 0.50000 0.00000
O O_11_2 0.00000 0.50000 0.25000
O O_11_3 0.25016 0.74984 0.08701

_iza_sc_Energy_eV_TO2 = 4.378710

_iza_sc_FrameworkDensity = 32.458732

_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 5 4.365762128 12.931184050 0.125073836 0.749843773 0.087013447 4.378710066
# Graph Descriptor
# 134
# 1
# 2 
# 3
# 0 7 0
# 0 15 0
# 0 34 0

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134_1_23 Dupes Run TOTOPOL

CIF file