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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_259881_bgbmin.cif
# energy = 0.739508
#FD = 21.10 T-atoms/1000 Angstroms^3

_cell_length_a           12.5562
_cell_length_b           5.2699
_cell_length_c           11.5332
_cell_angle_alpha        90.0000
_cell_angle_beta         21.8744
_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 0.01692 0.24996 0.06369
O O_11_1 0.00000 1.00000 0.50000
O O_11_2 0.00000 0.50000 0.50000
O O_12_1 0.24653 0.24218 0.08025
O O_12_2 0.31651 0.75295 0.33106
Si Si2 0.50000 0.62739 0.25000

_iza_sc_Energy_eV_TO2 = 0.739508

_iza_sc_FrameworkDensity = 21.102054

_iza_sc_avgTD10 = 958.333

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552 
1 4 10 24 40 64 90 120 160 200 244 300 354 412 484 552

loop_
_iza_sc_VertexSymbols
4.8_{6}.6.6.6.6
4.4.6_{2}.6_{2}.8_{2}.8_{2}

#MMJT_TO_anneal_parms 14 12.556241634 5.269946079 11.533161628 0.381780956 0.016922760 0.249964641 0.063688808 0.627390321 0.246528246 0.242175121 0.080254147 0.316512814 0.752950329 0.331056898 0.739507659
# Graph Descriptor
# 13
# 2
# 0 2 
# 4
# 0 9 0
# 0 11 0
# 0 12 1
# 0 17 1

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13_2_259881 Dupes Run TOTOPOL

CIF file