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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_15849_bgbmin.cif
# energy = 0.025198
#FD = 17.43 T-atoms/1000 Angstroms^3

_cell_length_a           10.2739
_cell_length_b           9.0582
_cell_length_c           16.1818
_cell_angle_alpha        90.0000
_cell_angle_beta         162.2534
_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 0.38990 0.07524 0.68568
O O_11_1 1.00000 0.00000 0.50000
O O_11_2 0.29620 0.25000 0.61861
O O_12_1 0.82975 0.05074 0.00221
O O_12_2 0.57896 0.00015 0.38563
Si Si2 0.33855 0.07539 0.31765
O O_22_1 0.50000 0.00000 0.50000
O O_22_2 0.44573 0.25000 0.38454

_iza_sc_Energy_eV_TO2 = 0.025198

_iza_sc_FrameworkDensity = 17.428527

_iza_sc_avgTD10 = 864.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497 
1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{3}
4.6.4.6.6.8_{3}

#MMJT_TO_anneal_parms 20 10.273946130 9.058156548 16.181798384 2.831856519 0.389903402 0.075236069 0.685681215 0.338546504 0.075391787 0.317649766 0.296202270 0.618612201 0.829750744 0.050735744 0.002212199 0.578955948 0.000154238 0.385630852 0.445729148 0.384537311 0.025198490
# Graph Descriptor
# 11
# 2
# 0 0 
# 6
# 0 10 0
# 0 18 0
# 0 4 1
# 0 13 1
# 1 13 1
# 1 18 1

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11_2_15849 Dupes Run TOTOPOL

CIF file