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CIF file

# This CIF file was created by TO_anneal version 1.009

data_152_2_85039_bgbmin.cif
# energy = 0.482905
#FD = 26.25 T-atoms/1000 Angstroms^3

_cell_length_a           8.7009
_cell_length_b           8.7009
_cell_length_c           6.9723
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 31 2 1'
_symmetry_Int_Tables_number 152

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.31516 0.31516 0.30031
O O_11_1 0.22969 0.22969 0.50000
O O_12_1 0.33399 0.20192 0.11661
O O_12_2 0.32741 0.13339 0.70699
O O_12_3 0.52450 0.46372 0.68925
Si Si2 0.34828 0.02424 0.10360
O O_22_1 0.35477 0.00000 0.33333

_iza_sc_Energy_eV_TO2 = 0.482905

_iza_sc_FrameworkDensity = 26.250938

_iza_sc_avgTD10 = 1163.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 46 78 111 149 193 245 302 368 436 513 593 680 
1 4 10 24 46 78 111 149 193 245 302 368 436 513 593 680

loop_
_iza_sc_VertexSymbols
4.7_{2}.4.7_{3}.7.10_{15}
4.7_{2}.4.7_{3}.7.10_{15}

#MMJT_TO_anneal_parms 19 8.700899035 6.972323538 0.315164630 0.315162566 0.300305237 0.348280999 0.024239469 0.103596989 0.229689809 0.333990962 0.201922945 0.116605523 0.327406851 0.133386702 0.706993906 0.524495252 0.463722428 0.689252932 0.354767825 0.482904905
# Graph Descriptor
# 152
# 2
# 0 0 
# 5
# 0 12 0
# 0 0 1
# 0 3 1
# 0 20 1
# 1 14 1

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152_2_85039 Dupes Run TOTOPOL

CIF file