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CIF file

# This CIF file was created by TO_anneal version 1.009

data_194_3_1140_bgbmin.cif
# energy = 0.007312
#FD = 15.99 T-atoms/1000 Angstroms^3

_cell_length_a           13.0988
_cell_length_b           13.0988
_cell_length_c           30.3047
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m m c'
_symmetry_Int_Tables_number 194

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.23110 0.23184 0.05088
O O_11_1 0.26930 0.26930 0.00000
O O_11_2 0.09081 0.18162 0.05629
O O_11_3 0.26175 0.13088 0.06508
O O_12_1 0.30299 0.34594 0.08196
Si Si2 0.32990 0.42647 0.12546
O O_22_1 0.46232 0.53768 0.12222
O O_22_2 0.23662 0.47324 0.12871
O O_23_1 0.31934 0.35026 0.16893
Si Si3 0.23595 0.23565 0.19853
O O_33_1 0.27072 0.26658 0.25000
O O_33_2 0.09902 0.19804 0.19117
O O_33_3 0.25570 0.12785 0.18388

_iza_sc_Energy_eV_TO2 = 0.007312

_iza_sc_FrameworkDensity = 15.989175

_iza_sc_avgTD10 = 738.667

loop_
_iza_sc_CoordinationSequence
1 4 9 17 30 50 75 98 118 144 185 238 288 326 360 408 
1 4 10 20 32 46 65 92 127 163 194 222 258 313 381 444 
1 4 9 17 30 50 75 98 118 144 185 238 288 326 360 408

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.8
4.8.4.8.6.6
4.4.4.6.6.8

#MMJT_TO_anneal_parms 32 13.098846813 30.304678254 0.231099520 0.231839624 0.050878701 0.329900166 0.426472036 0.125457379 0.235950041 0.235653203 0.198533173 0.269297209 0.181616826 0.056292703 0.130875343 0.065081941 0.302988952 0.345939262 0.081962166 0.537676633 0.122216572 0.473236380 0.128705324 0.319342548 0.350256495 0.168925246 0.270718166 0.266582407 0.198042377 0.191169179 0.127847949 0.183884519 0.007311714
# Graph Descriptor
# 194
# 3
# 0 0 0 
# 10
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 34 1
# 1 35 1
# 1 0 2
# 2 26 2
# 2 35 2
# 2 37 2

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194_3_1140 Dupes Run TOTOPOL

CIF file