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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_19941_bgbmin.cif
# energy = 0.810737
#FD = 22.61 T-atoms/1000 Angstroms^3

_cell_length_a           35.7093
_cell_length_b           9.2087
_cell_length_c           13.9666
_cell_angle_alpha        90.0000
_cell_angle_beta         171.1355
_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 0.28734 0.16780 0.69190
O O_11_1 0.00000 0.17690 1.00000
O O_11_2 0.25000 0.25000 0.50000
O O_11_3 0.36725 0.00000 0.87292
O O_12_1 0.01500 0.24947 0.32551
Si Si2 0.01488 0.17364 0.43008
O O_22_1 0.00000 0.24738 0.50000
O O_22_2 0.25000 0.25000 1.00000
O O_22_3 0.05084 0.00000 0.51925

_iza_sc_Energy_eV_TO2 = 0.810737

_iza_sc_FrameworkDensity = 22.607522

_iza_sc_avgTD10 = 969.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 63 91 123 160 202 249 301 358 420 487 559 
1 4 11 24 41 63 91 123 160 202 249 301 358 420 487 559

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 19 35.709267510 9.208676090 13.966602174 2.986877769 0.287336116 0.167804482 0.691896919 0.014876416 0.173641411 0.430080427 0.176903892 0.367247679 0.872921062 0.015000779 0.249470185 0.325510462 0.247382061 0.050840437 0.519253284 0.810736693
# Graph Descriptor
# 12
# 2
# 0 0 
# 7
# 0 3 0
# 0 16 0
# 0 18 0
# 0 22 1
# 1 4 1
# 1 17 1
# 1 18 1

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12_2_19941 Dupes Run TOTOPOL

CIF file