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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_250427_bgbmin.cif
# energy = 0.603029
#FD = 28.82 T-atoms/1000 Angstroms^3

_cell_length_a           9.5197
_cell_length_b           4.4959
_cell_length_c           16.6894
_cell_angle_alpha        90.0000
_cell_angle_beta         157.1288
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.19551 0.00003 0.19089
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 -0.05478 -0.20077 0.12265
O O_12_2 0.45308 0.24281 0.62491
O O_12_3 0.68386 0.69172 0.71343
Si Si2 0.33133 0.52288 0.49996
O O_22_1 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.603029

_iza_sc_FrameworkDensity = 28.816413

_iza_sc_avgTD10 = 1199.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 50 77 112 152 200 252 312 377 450 527 612 702 
1 4 12 27 50 77 112 152 200 252 312 377 450 527 612 702

loop_
_iza_sc_VertexSymbols
6.6.6.6_{2}.6_{2}.6_{2}
6.6.6.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 19 9.519674989 4.495916483 16.689360040 2.742415667 0.195506701 0.000028435 0.190888705 0.331331254 0.522881753 0.499962555 -0.054782250 -0.200766019 0.122654581 0.453081649 0.242811316 0.624913471 0.683862742 0.691720452 0.713432619 0.603028780
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 9 0
# 0 5 1
# 0 16 1
# 0 18 1
# 1 18 1

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13_2_250427 Dupes Run TOTOPOL

CIF file