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CIF file

# This CIF file was created by TO_anneal version 1.009

data_36_2_71_bgbmin.cif
# energy = 0.965273
#FD = 26.97 T-atoms/1000 Angstroms^3

_cell_length_a           7.3164
_cell_length_b           15.0584
_cell_length_c           4.0382
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m c 21'
_symmetry_Int_Tables_number 36

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.28814 0.32144 0.00000
O O_11_1 0.31248 0.23288 0.21630
O O_11_2 0.50000 0.35356 0.00000
O O_12_1 0.17460 0.38838 0.26396
Si Si2 0.50000 0.08216 0.00000
O O_22_1 0.00000 0.50000 0.26330

_iza_sc_Energy_eV_TO2 = 0.965273

_iza_sc_FrameworkDensity = 26.971977

_iza_sc_avgTD10 = 1052.333

loop_
_iza_sc_CoordinationSequence
1 4 12 23 43 71 97 128 179 226 264 323 404 467 518 602 
1 4 12 26 42 66 102 140 164 216 288 334 372 458 556 620

loop_
_iza_sc_VertexSymbols
5.5.5.5.6.8_{2}
5_{2}.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 17 7.316415369 15.058424437 4.038225661 0.288137879 0.321440252 0.082156695 0.000004937 0.312479309 0.232879335 0.216304741 0.353563493 0.000003487 0.174596631 0.388377489 0.263956964 0.499996573 0.263295002 0.965272643
# Graph Descriptor
# 36
# 2
# 0 2 
# 4
# 0 13 0
# 0 24 0
# 0 13 1
# 1 9 1

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36_2_71 Dupes Run TOTOPOL

CIF file