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CIF file

# This CIF file was created by TO_anneal version 1.009

data_10_2_1603_bgbmin.cif
# energy = 0.122116
#FD = 23.78 T-atoms/1000 Angstroms^3

_cell_length_a           5.5919
_cell_length_b           5.4603
_cell_length_c           5.5918
_cell_angle_alpha        90.0000
_cell_angle_beta         99.9166
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15279 0.00000 0.27864
O O_11_1 0.00000 0.00000 1.00000
O O_11_2 0.00000 0.00000 0.50000
O O_12_1 0.31159 0.25000 0.31159
Si Si2 0.27863 0.50000 0.15279
O O_22_1 0.00000 0.50000 1.00000
O O_22_2 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.122116

_iza_sc_FrameworkDensity = 23.783602

_iza_sc_avgTD10 = 962.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 62 90 122 160 202 250 302 360 422 490 562 
1 4 10 21 40 62 90 122 160 202 250 302 360 422 490 562

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.10_{12}
4.6.4.6.6.10_{12}

#MMJT_TO_anneal_parms 11 5.591874272 5.460272357 5.591755938 1.743873747 0.152789906 0.278637570 0.278634318 0.152788994 0.311587414 0.249999428 0.311587116 0.122115988
# Graph Descriptor
# 10
# 2
# 19 20 
# 5
# 0 3 0
# 0 4 0
# 0 0 1
# 1 3 1
# 1 6 1

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10_2_1603 Dupes Run TOTOPOL

CIF file