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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_55431_bgbmin.cif
# energy = 0.492313
#FD = 32.48 T-atoms/1000 Angstroms^3

_cell_length_a           5.9124
_cell_length_b           5.9124
_cell_length_c           28.1822
_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 0.00263 0.23997 0.04152
O O_11_1 0.00000 1.00000 0.07365
O O_11_2 0.00000 0.50000 0.06727
O O_11_3 0.19066 0.80934 0.00000
O O_12_1 0.23921 0.25344 0.02301
Si Si2 0.38108 0.25338 0.07192
O O_22_1 0.50000 1.00000 0.06978
O O_22_2 0.50000 0.50000 0.07085
O O_22_3 0.25673 0.25000 0.12500

_iza_sc_Energy_eV_TO2 = 0.492313

_iza_sc_FrameworkDensity = 32.482633

_iza_sc_avgTD10 = 1201.500

loop_
_iza_sc_CoordinationSequence
1 4 11 26 44 68 105 151 202 255 315 388 470 548 634 731 
1 4 10 22 44 76 113 153 203 265 330 395 467 554 649 742

loop_
_iza_sc_VertexSymbols
4.6.6.8_{3}.6.8_{7}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 17 5.912374753 28.182197093 0.002626429 0.239971611 0.041524586 0.381078952 0.253376071 0.071917573 0.073648399 0.067273265 0.809342619 0.239206769 0.253439731 0.023012501 0.069782479 0.070853963 0.256732608 0.492313271
# Graph Descriptor
# 98
# 2
# 0 0 
# 7
# 0 3 0
# 0 4 0
# 0 19 0
# 0 0 1
# 1 6 1
# 1 7 1
# 1 13 1

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98_2_55431 Dupes Run TOTOPOL

CIF file