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CIF file

# This CIF file was created by TO_anneal version 1.009

data_152_2_89362_bgbmin.cif
# energy = 0.160765
#FD = 29.67 T-atoms/1000 Angstroms^3

_cell_length_a           7.6784
_cell_length_b           7.6784
_cell_length_c           7.9204
_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 0.37740 0.24954 0.67207
O O_11_1 0.35417 0.35417 0.50000
O O_12_1 0.60762 0.36045 0.74656
O O_12_2 0.31448 0.27088 0.19003
O O_12_3 0.27390 0.00000 0.00944
Si Si2 0.41162 0.13201 0.16119
O O_22_1 0.38738 0.00000 0.33333

_iza_sc_Energy_eV_TO2 = 0.160765

_iza_sc_FrameworkDensity = 29.672926

_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 7.678411674 7.920406154 0.377399641 0.249535205 0.672072554 0.411619833 0.132010262 0.161189720 0.354168512 0.607624238 0.360453594 0.746558614 0.314481967 0.270880539 0.190034650 0.273903320 0.000001459 0.009443875 0.387381935 0.160764669
# Graph Descriptor
# 152
# 2
# 0 0 
# 5
# 0 12 0
# 0 9 1
# 0 12 1
# 0 14 1
# 1 14 1

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152_2_89362 Dupes Run TOTOPOL

CIF file