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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_248432_bgbmin.cif
# energy = 0.592323
#FD = 28.90 T-atoms/1000 Angstroms^3

_cell_length_a           9.4394
_cell_length_b           4.5073
_cell_length_c           7.4677
_cell_angle_alpha        90.0000
_cell_angle_beta         119.3948
_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 0.18564 0.00000 0.19743
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.30529 0.79616 0.13770
O O_12_2 0.20289 0.76214 0.38392
O O_12_3 0.24951 0.30892 0.28918
Si Si2 0.32918 0.52631 0.00000
O O_22_1 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.592323

_iza_sc_FrameworkDensity = 28.899911

_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 9.439384651 4.507314163 7.467666504 2.083831971 0.185643117 0.000000201 0.197427557 0.329179532 0.526307002 0.000000458 0.305285540 0.796163969 0.137696432 0.202893049 0.762139845 0.383921125 0.249511758 0.308916865 0.289184321 0.592323303
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 9 0
# 0 2 1
# 0 21 1
# 0 23 1
# 1 17 1

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13_2_248432 Dupes Run TOTOPOL

CIF file