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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_14160_bgbmin.cif
# energy = 0.020584
#FD = 17.90 T-atoms/1000 Angstroms^3

_cell_length_a           9.0426
_cell_length_b           9.3780
_cell_length_c           5.2705
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0441
_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 0.15869 0.07930 0.00084
O O_11_1 1.00000 0.00000 1.00000
O O_11_2 0.13380 0.25000 0.00031
O O_12_1 0.24927 0.03370 0.25252
O O_12_2 0.25085 0.03113 0.75247
Si Si2 0.34140 0.07923 0.50240
O O_22_1 0.50000 0.00000 0.50000
O O_22_2 0.36658 0.25000 0.50471

_iza_sc_Energy_eV_TO2 = 0.020584

_iza_sc_FrameworkDensity = 17.899086

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 20 9.042610638 9.378015298 5.270532558 1.571566093 0.158687854 0.079304286 0.000842509 0.341401795 0.079233220 0.502398810 0.133800791 0.000307758 0.249267322 0.033696710 0.252519026 0.250852535 0.031134640 0.752466514 0.366576076 0.504709093 0.020584446
# Graph Descriptor
# 11
# 2
# 0 0 
# 6
# 0 9 0
# 0 18 0
# 0 0 1
# 0 2 1
# 1 13 1
# 1 18 1

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11_2_14160 Dupes Run TOTOPOL

CIF file