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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_626447_bgbmin.cif
# energy = 0.029144
#FD = 21.97 T-atoms/1000 Angstroms^3

_cell_length_a           6.8642
_cell_length_b           12.8263
_cell_length_c           6.8135
_cell_angle_alpha        159.2006
_cell_angle_beta         103.2651
_cell_angle_gamma        67.6706
_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 0.00025 0.20259 0.16196
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.23577 0.01723 -0.23463
O O_12_2 0.20500 -0.22910 -0.02160
O O_12_3 0.05650 0.41986 0.12782
Si Si2 0.25138 0.04973 0.58900
O O_22_1 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.029144

_iza_sc_FrameworkDensity = 21.973182

_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 6.864236419 12.826325144 6.813460016 2.778574049 1.802316748 1.181075208 0.000247803 0.202589176 0.161964714 0.251378412 0.049734899 0.589004427 0.235774567 0.017230198 -0.234628395 0.205003443 -0.229103426 -0.021604400 0.056495931 0.419861354 0.127815154 0.029144183
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 2 1
# 0 9 1
# 0 14 1
# 1 19 1

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2_2_626447 Dupes Run TOTOPOL

CIF file