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CIF file

# This CIF file was created by TO_anneal version 1.014

data_55_3_39425_bgbmin.cif
# energy = 0.012850
#FD = 21.55 T-atoms/1000 Angstroms^3

_cell_length_a           11.8193
_cell_length_b           11.5047
_cell_length_c           8.1920
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P b a m'
_symmetry_Int_Tables_number 55

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.08967 0.10460 0.18060
O O_11_1 0.50000 0.50000 0.16677
O O_11_2 0.11107 0.15912 0.00000
O O_12_1 0.20716 0.05258 0.25359
O O_13_1 0.03802 0.20213 0.30213
Si Si2 0.33043 0.01492 0.18367
O O_22_1 0.31745 -0.03613 0.00000
O O_23_1 0.40991 0.12922 0.18049
O O_23_2 0.38799 -0.08230 0.30135
Si Si3 0.50000 0.16333 0.32056
O O_33_1 0.44481 0.14356 0.50000

_iza_sc_Energy_eV_TO2 = 0.012850

_iza_sc_FrameworkDensity = 21.545476

_iza_sc_avgTD10 = 955.333

loop_
_iza_sc_CoordinationSequence
1 4 10 23 41 63 90 118 155 204 250 292 347 421 488 545 
1 4 10 21 40 65 88 117 159 206 246 289 352 423 489 545 
1 4 11 23 39 61 90 125 158 194 244 305 359 405 476 562

loop_
_iza_sc_VertexSymbols
4.7.4.7.6_{2}.7
4.4.6_{3}.7.6_{3}.7
4.8_{3}.6.6_{2}.6.6_{2}

#MMJT_TO_anneal_parms 31 11.819311070 11.504695438 8.191960676 0.089670636 0.104603677 0.180595137 0.330430332 0.014915467 0.183665172 0.499999239 0.163334578 0.320555668 0.166774078 0.111070881 0.159121495 0.207160806 0.052582122 0.253589757 0.038021790 0.202132692 0.302129790 0.317450727 -0.036134003 0.409910009 0.129218331 0.180490483 0.387987429 -0.082300314 0.301350616 0.444812014 0.143558315 0.012849943
# Graph Descriptor
# 55
# 3
# 0 0 0 
# 8
# 0 1 0
# 0 21 0
# 0 0 1
# 0 24 2
# 1 21 1
# 1 0 2
# 1 3 2
# 2 22 2

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55_3_39425 Dupes Run TOTOPOL

CIF file