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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_626559_bgbmin.cif
# energy = 0.405225
#FD = 29.93 T-atoms/1000 Angstroms^3

_cell_length_a           17.5012
_cell_length_b           7.5193
_cell_length_c           6.6112
_cell_angle_alpha        39.8754
_cell_angle_beta         17.1624
_cell_angle_gamma        51.4760
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.03882 0.13233 0.01585
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.34819 0.50138 -0.00231
O O_12_2 -0.08971 0.12262 0.76177
O O_12_3 0.24830 0.82512 0.25677
Si Si2 0.23916 0.48494 0.53236
O O_22_1 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.405225

_iza_sc_FrameworkDensity = 29.930390

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 21 17.501197796 7.519292757 6.611236562 0.695956979 0.299539913 0.898425241 0.038823857 0.132332769 0.015848551 0.239161442 0.484937203 0.532361050 0.348193579 0.501379828 -0.002308631 -0.089706135 0.122623184 0.761771581 0.248300100 0.825119785 0.256772141 0.405224708
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 2 1
# 0 11 1
# 0 13 1
# 1 21 1

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2_2_626559 Dupes Run TOTOPOL

CIF file