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CIF file

# This CIF file was created by TO_anneal version 1.009

data_152_2_46139_bgbmin.cif
# energy = 0.259859
#FD = 21.46 T-atoms/1000 Angstroms^3

_cell_length_a           11.5894
_cell_length_b           11.5894
_cell_length_c           4.8073
_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 0.42921 0.33112 0.26878
O O_11_1 0.34703 0.34703 1.00000
O O_11_2 0.41880 0.41880 0.50000
O O_12_1 0.36521 0.18293 0.41692
O O_12_2 0.59164 0.18386 0.58360
Si Si2 0.42861 0.09817 0.56472
O O_22_1 0.41790 0.00000 0.33333
O O_22_2 0.34625 0.00000 0.83333

_iza_sc_Energy_eV_TO2 = 0.259859

_iza_sc_FrameworkDensity = 21.460037

_iza_sc_avgTD10 = 958.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 57 86 121 162 206 254 309 370 438 510 589 
1 4 10 21 36 57 86 121 162 206 254 309 370 438 510 589

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{7}
4.6.4.6.6.8_{7}

#MMJT_TO_anneal_parms 18 11.589414000 4.807255293 0.429210053 0.331117343 0.268775528 0.428607114 0.098165583 0.564716375 0.347033640 0.418799781 0.365209276 0.182928342 0.416917723 0.591638890 0.183857006 0.583600148 0.417896295 0.346247949 0.259858877
# Graph Descriptor
# 152
# 2
# 0 0 
# 6
# 0 11 0
# 0 12 0
# 0 0 1
# 0 10 1
# 1 14 1
# 1 15 1

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152_2_46139 Dupes Run TOTOPOL

CIF file