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CIF file

# This CIF file was created by TO_anneal version 1.009

data_176_2_444_bgbmin.cif
# energy = 0.410695
#FD = 18.11 T-atoms/1000 Angstroms^3

_cell_length_a           9.5796
_cell_length_b           9.5796
_cell_length_c           16.6748
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m'
_symmetry_Int_Tables_number 176

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00475 0.18082 0.15897
O O_11_1 0.16082 0.15687 0.14653
O O_11_2 0.00723 0.24099 0.25000
O O_12_1 0.00880 0.31658 0.09715
Si Si2 0.33158 0.33102 0.00000
O O_22_1 0.00000 0.50000 0.00000
O O_22_2 0.33429 0.16696 0.00411

_iza_sc_Energy_eV_TO2 = 0.410695

_iza_sc_FrameworkDensity = 18.110304

_iza_sc_avgTD10 = 947.000

loop_
_iza_sc_CoordinationSequence
1 4 8 15 33 62 86 109 157 208 251 305 351 408 500 577 
1 4 12 22 38 59 89 124 158 202 251 307 360 427 493 558

loop_
_iza_sc_VertexSymbols
3.10_{4}.4.5.4.5
5.6.5.6.5.10_{2}

#MMJT_TO_anneal_parms 19 9.579596412 16.674792386 0.004751079 0.180818373 0.158972047 0.331576410 0.331022591 0.000000160 0.160820324 0.156868048 0.146526469 0.007225033 0.240988420 0.008795932 0.316583058 0.097152858 0.334291137 0.166961205 0.004114066 0.410695342
# Graph Descriptor
# 176
# 2
# 0 0 
# 5
# 0 1 0
# 0 15 0
# 0 13 1
# 1 10 1
# 1 11 1

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176_2_444 Dupes Run TOTOPOL

CIF file