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CIF file

# This CIF file was created by TO_anneal version 1.007

data_150_1_10_bgbmin.cif
# energy = 0.773388
#FD = 29.76 T-atoms/1000 Angstroms^3

_cell_length_a           6.6087
_cell_length_b           6.6087
_cell_length_c           5.3301
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 3 2 1'
_symmetry_Int_Tables_number 150

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15549 0.35829 0.24991
O O_11_1 0.09566 0.54783 0.24920
O O_11_2 0.00000 0.22222 0.00000
O O_11_3 0.00000 0.22214 0.50000

_iza_sc_Energy_eV_TO2 = 0.773388

_iza_sc_FrameworkDensity = 29.762109

_iza_sc_avgTD10 = 869.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 58 82 108 144 186 222 268 330 386 430 500

loop_
_iza_sc_VertexSymbols
3.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 10 6.608650869 5.330050125 0.155490517 0.358285449 0.249906379 0.095659961 0.547829919 0.249200415 0.222224416 0.222136759 0.773388079
# Graph Descriptor
# 150
# 1
# 0 
# 3
# 0 3 0
# 0 15 0
# 0 16 0

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150_1_10 Dupes Run TOTOPOL

CIF file