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CIF file

# This CIF file was created by TO_anneal version 1.009

data_15_2_136555_bgbmin.cif
# energy = 0.449755
#FD = 21.63 T-atoms/1000 Angstroms^3

_cell_length_a           19.2556
_cell_length_b           8.6166
_cell_length_c           20.0198
_cell_angle_alpha        90.0000
_cell_angle_beta         167.1316
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_Int_Tables_number 15

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12134 0.15904 0.43530
O O_11_1 0.00000 0.06858 0.25000
O O_11_2 0.00141 0.33674 0.31508
O O_12_1 0.09879 0.11621 0.20877
Si Si2 0.28822 0.15209 0.31673
O O_22_1 0.00000 0.50000 0.00000
O O_22_2 0.49997 0.30919 0.00004

_iza_sc_Energy_eV_TO2 = 0.449755

_iza_sc_FrameworkDensity = 21.628205

_iza_sc_avgTD10 = 708.000

loop_
_iza_sc_CoordinationSequence
1 4 8 14 25 42 63 84 110 148 186 214 250 310 371 408 
1 4 10 19 31 48 69 93 120 150 186 226 268 313 361 416

loop_
_iza_sc_VertexSymbols
4.4.4.4.12_{2}.0
4.6.4.6.6.12_{2}

#MMJT_TO_anneal_parms 20 19.255586496 8.616619803 20.019812458 2.916996038 0.121342635 0.159038073 0.435303989 0.288215981 0.152085593 0.316729712 0.068581361 0.001409117 0.336744854 0.315081514 0.098785346 0.116205401 0.208767243 0.499971748 0.309191257 0.000037771 0.449755469
# Graph Descriptor
# 15
# 2
# 0 0 
# 5
# 0 5 0
# 0 23 0
# 0 5 1
# 1 14 1
# 1 23 1

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15_2_136555 Dupes Run TOTOPOL

CIF file