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CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_44387_bgbmin.cif
# energy = 0.983633
#FD = 28.59 T-atoms/1000 Angstroms^3

_cell_length_a           5.8925
_cell_length_b           11.5034
_cell_length_c           5.5330
_cell_angle_alpha        90.0000
_cell_angle_beta         131.7500
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_Int_Tables_number 14

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16709 0.00001 0.36519
O O_11_1 1.00000 0.00000 0.50000
O O_11_2 0.50000 0.00000 0.50000
O O_12_1 0.99999 0.10336 0.89939
O O_12_2 0.61957 0.08636 0.32064
Si Si2 0.32359 0.17339 0.11467
O O_22_1 0.33208 0.24981 0.37040

_iza_sc_Energy_eV_TO2 = 0.983633

_iza_sc_FrameworkDensity = 28.590962

_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 5.892513948 11.503350861 5.533042142 2.299471220 0.167091329 0.000006337 0.365185920 0.323585471 0.173394175 0.114665153 0.999993556 0.103358829 0.899392811 0.619573794 0.086363311 0.320638911 0.332077271 0.249809066 0.370400802 0.983632727
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 10 0
# 0 13 0
# 0 9 1
# 0 13 1
# 1 18 1

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14_2_44387 Dupes Run TOTOPOL

CIF file