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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_626291_bgbmin.cif
# energy = 0.030373
#FD = 20.55 T-atoms/1000 Angstroms^3

_cell_length_a           7.0702
_cell_length_b           9.4721
_cell_length_c           8.1184
_cell_angle_alpha        31.1403
_cell_angle_beta         124.0638
_cell_angle_gamma        104.1342
_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 0.17826 0.00003 0.23923
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.13101 0.35197 -0.09999
O O_12_2 0.10789 -0.13440 0.50212
O O_12_3 0.49728 0.73645 0.61308
Si Si2 0.18568 0.49714 0.94579
O O_22_1 0.00000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.030373

_iza_sc_FrameworkDensity = 20.547583

_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 7.070227045 9.472061998 8.118411154 0.543500138 2.165321634 1.817483995 0.178262352 0.000030412 0.239225625 0.185679443 0.497136374 0.945792040 0.131005757 0.351966264 -0.099988769 0.107894826 -0.134395827 0.502116147 0.497280593 0.736449528 0.613078024 0.030372618
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 2 1
# 0 6 1
# 0 20 1
# 1 14 1

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2_2_626291 Dupes Run TOTOPOL

CIF file