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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_248444_bgbmin.cif
# energy = 0.483913
#FD = 28.76 T-atoms/1000 Angstroms^3

_cell_length_a           9.5227
_cell_length_b           4.4451
_cell_length_c           7.6799
_cell_angle_alpha        90.0000
_cell_angle_beta         58.8368
_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 0.17001 0.00001 0.00000
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.19508 0.74299 0.13759
O O_12_2 0.24272 -0.22857 -0.19499
O O_12_3 0.30820 0.25489 -0.12060
Si Si2 0.31388 0.55260 0.19727
O O_22_1 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.483913

_iza_sc_FrameworkDensity = 28.758658

_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 9.522748306 4.445139581 7.679868241 1.026895824 0.170011744 0.000014254 0.000002878 0.313879075 0.552599089 0.197267567 0.195078379 0.742989905 0.137589534 0.242724298 -0.228569182 -0.194985101 0.308199682 0.254885578 -0.120602505 0.483912985
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 9 0
# 0 2 1
# 0 22 1
# 0 24 1
# 1 17 1

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13_2_248444 Dupes Run TOTOPOL

CIF file