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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_627456_bgbmin.cif
# energy = 0.523791
#FD = 19.22 T-atoms/1000 Angstroms^3

_cell_length_a           10.4909
_cell_length_b           7.4080
_cell_length_c           10.4116
_cell_angle_alpha        25.0062
_cell_angle_beta         142.5220
_cell_angle_gamma        136.3396
_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 0.00632 0.22362 0.00004
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.17694 -0.39939 -0.07338
O O_12_2 -0.18691 1.14031 -0.00191
O O_12_3 -0.14303 0.56578 0.59444
Si Si2 0.24954 0.00208 0.81455
O O_22_1 0.50000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.523791

_iza_sc_FrameworkDensity = 19.222473

_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 10.490922331 7.408001602 10.411581253 0.436440070 2.487477845 2.379575012 0.006320704 0.223622229 0.000041214 0.249544830 0.002079468 0.814547882 0.176942381 -0.399387097 -0.073380330 -0.186905767 1.140306742 -0.001910707 -0.143030102 0.565781560 0.594435358 0.523790971
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 5 1
# 0 10 1
# 0 12 1
# 1 20 1

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2_2_627456 Dupes Run TOTOPOL

CIF file