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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_651381_bgbmin.cif
# energy = 0.034408
#FD = 21.53 T-atoms/1000 Angstroms^3

_cell_length_a           6.9227
_cell_length_b           18.1684
_cell_length_c           4.8306
_cell_angle_alpha        144.2249
_cell_angle_beta         115.2150
_cell_angle_gamma        38.9926
_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 0.24099 0.00000 0.52721
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.04555 0.23043 0.14034
O O_12_2 0.36062 -0.08695 1.01683
O O_12_3 0.61962 -0.17907 0.38981
Si Si2 0.26475 0.25091 0.43666
O O_22_1 0.00000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.034408

_iza_sc_FrameworkDensity = 21.534782

_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 6.922710660 18.168379468 4.830623618 2.517198549 2.010881628 0.680548668 0.240986219 0.000003115 0.527209292 0.264746806 0.250907960 0.436660317 0.045550085 0.230433162 0.140335490 0.360622539 -0.086949807 1.016825994 0.619615234 -0.179067841 0.389807697 0.034407501
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 10 0
# 0 1 1
# 0 18 1
# 0 19 1
# 1 14 1

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2_2_651381 Dupes Run TOTOPOL

CIF file