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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_624801_bgbmin.cif
# energy = 0.653018
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           7.2095
_cell_length_b           4.3385
_cell_length_c           7.0302
_cell_angle_alpha        47.9014
_cell_angle_beta         95.7948
_cell_angle_gamma        124.3854
_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 0.19513 0.47163 0.00002
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.20737 0.43834 0.24850
O O_12_2 0.23599 1.04354 -0.27379
O O_12_3 0.52351 0.17426 0.21325
Si Si2 0.23809 0.53651 0.43499
O O_22_1 0.00000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.653018

_iza_sc_FrameworkDensity = 33.330240

_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 7.209534415 4.338472417 7.030213290 0.836037829 1.671934900 2.170934740 0.195131936 0.471630325 0.000023961 0.238090582 0.536508565 0.434988675 0.207365140 0.438339435 0.248503799 0.235991300 1.043540426 -0.273791878 0.523510401 0.174255123 0.213245519 0.653017569
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 5 1
# 0 24 1
# 1 13 1

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2_2_624801 Dupes Run TOTOPOL

CIF file