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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_626569_bgbmin.cif
# energy = 0.544559
#FD = 29.97 T-atoms/1000 Angstroms^3

_cell_length_a           14.7213
_cell_length_b           4.6745
_cell_length_c           6.3528
_cell_angle_alpha        111.7066
_cell_angle_beta         28.4471
_cell_angle_gamma        130.2125
_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 0.00023 0.01067 0.25706
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.28565 0.46344 -0.09940
O O_12_2 -0.08813 0.57223 -0.58175
O O_12_3 -0.25462 -0.04530 -0.19475
Si Si2 0.36442 0.84169 0.99845
O O_22_1 0.50000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.544559

_iza_sc_FrameworkDensity = 29.972458

_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 14.721339421 4.674457085 6.352816656 1.949648010 0.496495582 2.272637447 0.000233247 0.010665301 0.257055497 0.364422062 0.841685892 0.998448923 0.285651193 0.463444302 -0.099400195 -0.088125827 0.572225653 -0.581745392 -0.254620884 -0.045298074 -0.194753796 0.544558967
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 2 1
# 0 11 1
# 0 14 1
# 1 26 1

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2_2_626569 Dupes Run TOTOPOL

CIF file