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CIF file

# This CIF file was created by TO_anneal version 1.009

data_70_2_270414_bgbmin.cif
# energy = 0.946866
#FD = 33.30 T-atoms/1000 Angstroms^3

_cell_length_a           17.0672
_cell_length_b           23.9537
_cell_length_c           4.7010
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'F d d d:1'
_symmetry_Int_Tables_number 70

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.05494 0.05521 0.19863
O O_11_1 0.00000 0.09388 1.00000
O O_11_2 0.00000 0.05157 0.50000
O O_11_3 0.07040 0.00000 1.00000
O O_12_1 0.10188 0.17458 1.00000
Si Si2 0.08402 0.18635 0.67276
O O_22_1 0.00000 0.18754 0.50000
O O_22_2 0.11779 0.25000 0.75000
O O_22_3 0.12500 0.12500 0.62500

_iza_sc_Energy_eV_TO2 = 0.946866

_iza_sc_FrameworkDensity = 33.301137

_iza_sc_avgTD10 = 1639.000

loop_
_iza_sc_CoordinationSequence
1 4 11 23 49 93 147 203 273 357 445 544 654 771 904 1043 
1 4 12 30 61 99 152 213 282 364 454 551 665 783 909 1052

loop_
_iza_sc_VertexSymbols
4.6_{3}.6.6_{3}.6.6_{3}
6.6_{4}.6.8_{6}.8_{2}.8_{2}

#MMJT_TO_anneal_parms 17 17.067179387 23.953675848 4.700964720 0.054944223 0.055208884 0.198628016 0.084018739 0.186347500 0.672756650 0.093878792 0.051572390 0.070404024 0.101884689 0.174580336 0.999999835 0.187537787 0.117790679 0.946865982
# Graph Descriptor
# 70
# 2
# 0 0 
# 7
# 0 8 0
# 0 9 0
# 0 11 0
# 0 17 1
# 1 9 1
# 1 15 1
# 1 17 1

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70_2_270414 Dupes Run TOTOPOL

CIF file