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CIF file

# This CIF file was created by the TO_anneal program

data_191_2_38p_bgbmin.cif
# energy = 0.028145
#FD = 17.00 T-atoms/1000 Angstroms^3

_cell_length_a           17.6060
_cell_length_b           17.6060
_cell_length_c           5.2585
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M   'P 6/m m m'
_symmetry_Int_Tables_number 191

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.37135 0.09857 0.00000
O O_11_1 0.28736 0.00000 0.00000
O O_11_2 0.33758 0.16879 0.00000
O O_12_1 0.42955 0.11138 0.25018
Si Si2 0.48793 0.15688 0.50000
O O_22_1 0.57052 0.14104 0.50000
O O_22_2 0.52222 0.26111 0.50000

_iza_sc_Energy_eV_TO2 = 0.028145

_iza_sc_FrameworkDensity = 17.001993

_iza_sc_avgTD10 = 785.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 35 51 72 97 127 162 202 247 289 333 385 440 
1 4 10 20 33 50 73 102 134 165 196 232 277 333 399 464

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12
4.6.4.6.6.6

#MMJT_TO_anneal_parms 13 17.606001664 5.258468718 0.371350265 0.098573813 0.487925567 0.156878144 0.287357851 0.168789330 0.429553998 0.111379316 0.250179071 0.141036363 0.261111016 0.028144951
# Graph Descriptor
# 191
# 2
# 14 15
# 5
# 0 11 0
# 0 23 0
# 0 0 1
# 1 22 1
# 1 24 1

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191_2_38p Dupes Run TOTOPOL

CIF file