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CIF file

# This CIF file was created by TO_anneal version 1.006

data_188_2_11928_bgbmin.cif
# energy = 0.009751
#FD = 16.73 T-atoms/1000 Angstroms^3

_cell_length_a           13.7514
_cell_length_b           13.7514
_cell_length_c           8.7620
_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 0.12799 0.46072 0.06579
O O_11_1 0.13445 0.46484 0.25000
O O_11_2 0.20664 0.41328 0.00000
O O_11_3 0.17227 0.58613 0.00000
O O_12_1 0.37967 0.00067 0.01194
Si Si2 0.46153 0.12903 0.06588
O O_22_1 0.46600 0.13609 0.25000
O O_22_2 0.58682 0.41318 0.00000
O O_22_3 0.41353 0.20676 0.00000

_iza_sc_Energy_eV_TO2 = 0.009751

_iza_sc_FrameworkDensity = 16.725520

_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 13.751432155 8.762037778 0.127985840 0.460724744 0.065788534 0.461526816 0.129028404 0.065875389 0.134447309 0.464842401 0.413281388 0.586134562 0.379674227 0.000672080 0.011939040 0.466004619 0.136092479 0.413179998 0.206764487 0.009750829
# Graph Descriptor
# 188
# 2
# 0 0 
# 7
# 0 7 0
# 0 18 0
# 0 21 0
# 0 1 1
# 1 7 1
# 1 19 1
# 1 20 1

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188_2_11928 Dupes Run TOTOPOL

CIF file