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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_651163_bgbmin.cif
# energy = 0.028178
#FD = 21.59 T-atoms/1000 Angstroms^3

_cell_length_a           6.8851
_cell_length_b           4.8775
_cell_length_c           6.9206
_cell_angle_alpha        111.5385
_cell_angle_beta         61.7423
_cell_angle_gamma        111.2391
_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 0.00000 0.04648 0.74347
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.23549 0.25377 0.76964
O O_12_2 -0.05987 0.71804 0.79214
O O_12_3 -0.20128 0.21663 0.93188
Si Si2 0.25100 0.45562 0.01112
O O_22_1 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.028178

_iza_sc_FrameworkDensity = 21.585129

_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 6.885060719 4.877541100 6.920637591 1.946713873 1.077605595 1.941489021 0.000000168 0.046482467 0.743466112 0.251002825 0.455618200 0.011121776 0.235486454 0.253773599 0.769636780 -0.059871150 0.718036687 0.792139895 -0.201281039 0.216625435 0.931880372 0.028177656
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 10 0
# 0 1 1
# 0 10 1
# 0 13 1
# 1 21 1

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2_2_651163 Dupes Run TOTOPOL

CIF file