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CIF file

# This CIF file was created by TO_anneal version 1.009

data_13_2_146261_bgbmin.cif
# energy = 0.962444
#FD = 23.15 T-atoms/1000 Angstroms^3

_cell_length_a           10.5570
_cell_length_b           4.3550
_cell_length_c           16.8789
_cell_angle_alpha        90.0000
_cell_angle_beta         26.4404
_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 0.27553 0.27731 0.15255
O O_11_1 0.00000 0.30273 0.25000
O O_11_2 0.50000 1.00000 0.50000
O O_11_3 0.50000 0.50000 0.50000
O O_12_1 0.24998 0.50004 0.25001
Si Si2 0.22449 0.72266 0.34745
O O_22_1 0.50000 0.69723 0.25000
O O_22_2 0.00000 0.50000 0.00000
O O_22_3 0.00000 1.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.962444

_iza_sc_FrameworkDensity = 23.152270

_iza_sc_avgTD10 = 1253.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 50 78 116 159 210 266 330 400 478 561 652 749 
1 4 12 27 50 78 116 159 210 266 330 400 478 561 652 749

loop_
_iza_sc_VertexSymbols
6.6_{2}.6.6_{2}.6.6_{2}
6.6_{2}.6.6_{2}.6.6_{2}

#MMJT_TO_anneal_parms 15 10.556984026 4.355024622 16.878940369 0.461472707 0.275534123 0.277313922 0.152548871 0.224485148 0.722657030 0.347446409 0.302734710 0.249979659 0.500043888 0.250010703 0.697226381 0.962444005
# Graph Descriptor
# 13
# 2
# 0 0 
# 7
# 0 3 0
# 0 15 0
# 0 17 0
# 0 0 1
# 1 6 1
# 1 12 1
# 1 14 1

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13_2_146261 Dupes Run TOTOPOL

CIF file