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CIF file

# This CIF file was created by TO_anneal version 1.009

data_13_2_27546_bgbmin.cif
# energy = 0.558305
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           4.1142
_cell_length_b           6.5357
_cell_length_c           8.9415
_cell_angle_alpha        90.0000
_cell_angle_beta         86.5912
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25829 0.61083 0.14435
O O_11_1 0.00000 0.51114 0.25000
O O_11_2 0.50000 0.74215 0.25000
O O_12_1 0.41981 0.38269 0.10575
O O_12_2 0.00002 0.73978 0.46013
Si Si2 0.22799 0.16948 0.08533
O O_22_1 0.00000 0.10601 0.25000
O O_22_2 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.558305

_iza_sc_FrameworkDensity = 33.333329

_iza_sc_avgTD10 = 1560.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 54 95 135 196 271 336 424 519 604 732 858 954 
1 4 10 24 52 97 146 198 270 347 421 518 625 722 844 984

loop_
_iza_sc_VertexSymbols
4.8_{6}.4.8_{6}.8_{3}.8_{6}
4.10_{6}.4.10_{11}.8_{3}.10_{11}

#MMJT_TO_anneal_parms 19 4.114173330 6.535659974 8.941457543 1.511302208 0.258290968 0.610829421 0.144349750 0.227991139 0.169476182 0.085333955 0.511135998 0.742145239 0.419805989 0.382687771 0.105751875 0.000024145 0.739782876 0.460134620 0.106007895 0.558304630
# Graph Descriptor
# 13
# 2
# 0 0 
# 6
# 0 3 0
# 0 6 0
# 0 0 1
# 0 11 1
# 1 3 1
# 1 15 1

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13_2_27546 Dupes Run TOTOPOL

CIF file