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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_26624_bgbmin.cif
# energy = 0.334701
#FD = 22.03 T-atoms/1000 Angstroms^3

_cell_length_a           8.3941
_cell_length_b           13.2492
_cell_length_c           10.7940
_cell_angle_alpha        90.0000
_cell_angle_beta         142.7710
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.29981 0.22926 0.74531
O O_11_1 0.00000 0.25000 0.50000
O O_12_1 0.25029 0.16158 0.84276
O O_12_2 0.50000 0.16616 0.22063
O O_12_3 0.00004 0.17109 0.88224
Si Si2 0.26878 0.12170 0.00000
O O_22_1 0.25772 0.00000 0.00188

_iza_sc_Energy_eV_TO2 = 0.334701

_iza_sc_FrameworkDensity = 22.030181

_iza_sc_avgTD10 = 874.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 38 58 80 112 144 180 226 270 320 380 436 500 
1 4 10 22 38 56 82 112 142 182 226 268 322 380 434 502

loop_
_iza_sc_VertexSymbols
4.6.4.6.8_{2}.10_{10}
4.6_{2}.4.8.6.6_{2}

#MMJT_TO_anneal_parms 22 8.394076677 13.249173926 10.794025398 2.491824393 0.299810684 0.229259581 0.745314823 0.268780367 0.121702219 0.000000112 0.249999459 0.250290791 0.161583487 0.842758997 0.499999978 0.166156133 0.220634978 0.000035162 0.171093705 0.882239543 0.257718466 0.001880801 0.334701187
# Graph Descriptor
# 12
# 2
# 0 0 
# 5
# 0 4 0
# 0 1 1
# 0 7 1
# 0 22 1
# 1 18 1

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12_2_26624 Dupes Run TOTOPOL

CIF file