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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_626721_bgbmin.cif
# energy = 0.055637
#FD = 22.94 T-atoms/1000 Angstroms^3

_cell_length_a           9.1547
_cell_length_b           7.2172
_cell_length_c           4.7650
_cell_angle_alpha        114.0993
_cell_angle_beta         49.2899
_cell_angle_gamma        132.9183
_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 0.00005 0.24510 0.17409
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.24264 0.50241 -0.10059
O O_12_2 -0.23113 0.18454 0.25043
O O_12_3 -0.03605 0.28637 -0.42793
Si Si2 0.26139 0.76029 0.99999
O O_22_1 0.50000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.055637

_iza_sc_FrameworkDensity = 22.935322

_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 9.154668774 7.217171383 4.765043522 1.991409255 0.860270901 2.319861273 0.000051008 0.245099592 0.174091749 0.261392674 0.760292274 0.999985556 0.242644018 0.502407126 -0.100588321 -0.231134601 0.184542495 0.250428566 -0.036051004 0.286365159 -0.427933740 0.055637443
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 2 1
# 0 13 1
# 0 14 1
# 1 26 1

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2_2_626721 Dupes Run TOTOPOL

CIF file