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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_15838_bgbmin.cif
# energy = 0.024303
#FD = 17.77 T-atoms/1000 Angstroms^3

_cell_length_a           10.1718
_cell_length_b           8.6292
_cell_length_c           7.2195
_cell_angle_alpha        90.0000
_cell_angle_beta         134.7324
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.06307 0.71049
O O_11_1 1.00000 0.00000 0.50000
O O_11_2 0.00000 0.25000 0.70831
O O_12_1 0.18174 0.00211 1.00000
O O_12_2 0.81544 0.00126 0.63011
Si Si2 0.28901 0.06258 0.29076
O O_22_1 0.50000 0.00000 0.50000
O O_22_2 0.28994 0.25000 0.29478

_iza_sc_Energy_eV_TO2 = 0.024303

_iza_sc_FrameworkDensity = 17.771026

_iza_sc_avgTD10 = 864.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497 
1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{3}
4.6.4.6.6.8_{3}

#MMJT_TO_anneal_parms 20 10.171789078 8.629157470 7.219509175 2.351523686 0.000003722 0.063069323 0.710486300 0.289014018 0.062580875 0.290764748 0.000000000 0.708305865 0.181740703 0.002105768 0.999996916 0.815442440 0.001259954 0.630114889 0.289937795 0.294777729 0.024302975
# Graph Descriptor
# 11
# 2
# 0 0 
# 6
# 0 10 0
# 0 18 0
# 0 1 1
# 0 10 1
# 1 13 1
# 1 18 1

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11_2_15838 Dupes Run TOTOPOL

CIF file