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CIF file

# This CIF file was created by TO_anneal version 1.006

data_188_2_9446_bgbmin.cif
# energy = 0.844113
#FD = 19.38 T-atoms/1000 Angstroms^3

_cell_length_a           12.5661
_cell_length_b           12.5661
_cell_length_c           9.0570
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -6 c 2'
_symmetry_Int_Tables_number 188

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.31495 0.46702 0.09070
O O_11_1 0.27667 0.49378 0.25000
O O_11_2 0.20592 0.60296 0.00000
O O_11_3 0.19500 0.39001 0.00000
O O_12_1 0.34363 0.34837 0.10374
Si Si2 0.47200 0.36488 0.08222
O O_22_1 0.53138 0.38877 0.25000
O O_22_2 0.00000 0.50000 0.00000
O O_22_3 0.47202 0.23601 0.00000

_iza_sc_Energy_eV_TO2 = 0.844113

_iza_sc_FrameworkDensity = 19.377393

_iza_sc_avgTD10 = 772.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 33 50 72 98 128 160 196 238 283 332 384 440 
1 4 10 20 33 50 72 98 128 160 196 238 283 332 384 440

loop_
_iza_sc_VertexSymbols
4.6.4.6_{2}.6.8_{2}
4.6.4.6_{2}.6.8_{2}

#MMJT_TO_anneal_parms 19 12.566070731 9.057039549 0.314948076 0.467022082 0.090703634 0.472000186 0.364884646 0.082223298 0.276669895 0.493777821 0.602962405 0.390005761 0.343626417 0.348374604 0.103740221 0.531378633 0.388766416 0.500000094 0.236010931 0.844113277
# Graph Descriptor
# 188
# 2
# 0 0 
# 7
# 0 7 0
# 0 17 0
# 0 18 0
# 0 0 1
# 1 7 1
# 1 17 1
# 1 20 1

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188_2_9446 Dupes Run TOTOPOL

CIF file