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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_365414_bgbmin.cif
# energy = 0.589893
#FD = 21.63 T-atoms/1000 Angstroms^3

_cell_length_a           8.1138
_cell_length_b           8.1138
_cell_length_c           22.4767
_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 0.00000 0.69968 0.00787
O O_11_1 0.00000 0.50000 0.00002
O O_11_2 0.18570 0.18570 0.00000
O O_12_1 0.08963 0.69566 0.07126
O O_12_2 0.24077 0.90950 0.04843
Si Si2 0.27752 0.72915 0.06314
O O_22_1 0.38528 0.75000 0.12500
O O_22_2 0.35229 0.64771 0.00000

_iza_sc_Energy_eV_TO2 = 0.589893

_iza_sc_FrameworkDensity = 21.625770

_iza_sc_avgTD10 = 937.500

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 58 87 119 155 205 252 317 383 452 531 610 
1 4 8 18 36 58 78 115 153 206 254 304 384 463 530 594

loop_
_iza_sc_VertexSymbols
3.10_{7}.6_{2}.8_{2}.6_{2}.10_{6}
3.8.3.8_{3}.6_{2}.0

#MMJT_TO_anneal_parms 18 8.113782808 22.476653387 0.000001618 0.699681692 0.007871950 0.277524602 0.729153484 0.063136090 0.000024975 0.185702945 0.089632305 0.695661972 0.071262219 0.240770544 0.909499502 0.048432454 0.385278597 0.647709400 0.589893455
# Graph Descriptor
# 98
# 2
# 0 0 
# 6
# 0 4 0
# 0 18 0
# 0 0 1
# 0 22 1
# 1 14 1
# 1 22 1

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98_2_365414 Dupes Run TOTOPOL

CIF file