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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_247201_bgbmin.cif
# energy = 0.017947
#FD = 24.19 T-atoms/1000 Angstroms^3

_cell_length_a           8.6393
_cell_length_b           4.7189
_cell_length_c           8.9745
_cell_angle_alpha        90.0000
_cell_angle_beta         115.3202
_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 0.18729 0.14280 0.06255
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.25008 0.25008 0.24974
O O_12_2 0.32142 1.08959 0.55361
O O_12_3 0.17852 0.58962 0.44576
Si Si2 0.31268 0.35717 0.43693
O O_22_1 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.017947

_iza_sc_FrameworkDensity = 24.189420

_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 8.639286971 4.718919144 8.974458598 2.012716409 0.187294547 0.142795110 0.062548597 0.312683559 0.357171902 0.436932057 0.250075047 0.250080687 0.249744791 0.321415611 1.089589706 0.553613163 0.178524186 0.589620537 0.445760753 0.017947096
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 22 1
# 0 24 1
# 1 18 1

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13_2_247201 Dupes Run TOTOPOL

CIF file