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CIF file

# This CIF file was created by TO_anneal version 1.009

data_13_2_143962_bgbmin.cif
# energy = 0.660775
#FD = 27.31 T-atoms/1000 Angstroms^3

_cell_length_a           6.5675
_cell_length_b           7.8730
_cell_length_c           7.8986
_cell_angle_alpha        90.0000
_cell_angle_beta         134.1628
_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 0.18470 0.66189 0.21027
O O_11_1 0.00000 0.74050 0.25000
O O_11_2 0.00000 0.50000 0.50000
O O_12_1 0.50000 0.33893 0.00000
O O_12_2 0.23254 0.81763 0.10957
Si Si2 0.32700 0.16949 0.46842
O O_22_1 0.00000 0.16360 0.25000
O O_22_2 0.50000 1.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.660775

_iza_sc_FrameworkDensity = 27.306010

_iza_sc_avgTD10 = 1273.000

loop_
_iza_sc_CoordinationSequence
1 4 11 27 50 80 118 162 212 271 337 408 485 572 667 767 
1 4 11 27 50 80 118 162 212 271 337 408 485 572 667 767

loop_
_iza_sc_VertexSymbols
4.6.6.6.8_{5}.8_{6}
4.6.6.6.8_{5}.8_{6}

#MMJT_TO_anneal_parms 18 6.567515438 7.872996723 7.898629936 2.341583128 0.184697282 0.661887481 0.210267493 0.326995600 0.169493804 0.468424925 0.740496258 0.499997517 0.338934122 0.000000577 0.232536396 0.817626694 0.109567996 0.163598373 0.660775252
# Graph Descriptor
# 13
# 2
# 0 0 
# 6
# 0 3 0
# 0 11 0
# 0 18 1
# 0 24 1
# 1 3 1
# 1 16 1

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13_2_143962 Dupes Run TOTOPOL

CIF file