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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_481181_bgbmin.cif
# energy = 0.221033
#FD = 18.18 T-atoms/1000 Angstroms^3

_cell_length_a           8.6908
_cell_length_b           8.6908
_cell_length_c           23.3059
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.38233 0.38983 0.09104
O O_11_1 0.50000 0.50000 0.12500
O O_11_2 0.29951 0.25000 0.12500
O O_12_1 0.25985 0.50297 0.06133
O O_12_2 0.50000 0.30856 0.04885
Si Si2 0.31260 0.68416 0.05922
O O_22_1 0.26857 0.75000 0.12500
O O_22_2 0.23673 0.76327 0.00000

_iza_sc_Energy_eV_TO2 = 0.221033

_iza_sc_FrameworkDensity = 18.178900

_iza_sc_avgTD10 = 574.000

loop_
_iza_sc_CoordinationSequence
1 4 7 11 19 30 48 74 94 121 152 195 224 264 312 380 
1 4 8 13 20 31 50 75 100 125 160 200 229 267 316 369

loop_
_iza_sc_VertexSymbols
3.4.3.14_{2}.6_{2}.0
3.14_{3}.4.6_{2}.6_{2}.14

#MMJT_TO_anneal_parms 18 8.690769989 23.305899092 0.382334656 0.389829575 0.091038089 0.312601337 0.684159275 0.059218693 0.124999889 0.299506020 0.259853508 0.502966536 0.061334264 0.499998582 0.308557070 0.048851128 0.268567610 0.763269096 0.221032557
# Graph Descriptor
# 98
# 2
# 0 0 
# 6
# 0 7 0
# 0 13 0
# 0 0 1
# 0 7 1
# 1 14 1
# 1 22 1

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98_2_481181 Dupes Run TOTOPOL

CIF file