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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_625152_bgbmin.cif
# energy = 0.304004
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           6.0111
_cell_length_b           7.1300
_cell_length_c           4.1854
_cell_angle_alpha        124.2641
_cell_angle_beta         86.6035
_cell_angle_gamma        63.3014
_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 0.08525 0.14397 0.41480
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.25399 0.24637 0.33203
O O_12_2 -0.17764 0.41959 0.88585
O O_12_3 0.67307 1.07982 0.56376
Si Si2 0.41312 0.34804 0.62948
O O_22_1 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.304004

_iza_sc_FrameworkDensity = 33.327229

_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 6.011117281 7.130022817 4.185389814 2.168818158 1.511515975 1.104817447 0.085251377 0.143974294 0.414804710 0.413123649 0.348039538 0.629478804 0.253989696 0.246370463 0.332031424 -0.177644773 0.419589505 0.885847679 0.673070706 1.079815335 0.563759852 0.304003608
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 14 1
# 0 19 1
# 1 22 1

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2_2_625152 Dupes Run TOTOPOL

CIF file