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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_250568_bgbmin.cif
# energy = 0.535409
#FD = 28.52 T-atoms/1000 Angstroms^3

_cell_length_a           9.3616
_cell_length_b           4.5633
_cell_length_c           16.5480
_cell_angle_alpha        90.0000
_cell_angle_beta         156.6188
_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 0.20654 0.00000 0.19526
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.30163 0.30284 0.27487
O O_12_2 0.56473 0.76584 0.38428
O O_12_3 0.03159 -0.21118 0.36498
Si Si2 0.35852 0.46464 0.01933
O O_22_1 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.535409

_iza_sc_FrameworkDensity = 28.516178

_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 9.361593129 4.563297906 16.548042898 2.733513096 0.206542151 0.000003716 0.195257759 0.358522290 0.464641775 0.019330267 0.301628502 0.302838043 0.274874294 0.564729910 0.765838085 0.384277691 0.031593275 -0.211175134 0.364980337 0.535408640
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 9 0
# 0 6 1
# 0 8 1
# 0 9 1
# 1 17 1

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13_2_250568 Dupes Run TOTOPOL

CIF file