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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_533184_bgbmin.cif
# energy = 0.407348
#FD = 28.52 T-atoms/1000 Angstroms^3

_cell_length_a           6.0128
_cell_length_b           6.0128
_cell_length_c           31.0312
_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 0.33008 0.26061 0.07955
O O_11_1 0.46533 0.25000 0.12500
O O_12_1 0.20459 0.52038 0.07093
O O_12_2 0.21137 0.01452 0.07707
O O_12_3 0.49023 0.23646 0.03954
Si Si2 0.25307 0.78422 0.04816
O O_22_1 0.16439 0.83561 0.00000

_iza_sc_Energy_eV_TO2 = 0.407348

_iza_sc_FrameworkDensity = 28.522884

_iza_sc_avgTD10 = 1118.500

loop_
_iza_sc_CoordinationSequence
1 4 10 18 33 59 97 142 195 251 315 388 469 551 641 742 
1 4 10 19 32 57 97 140 189 248 315 383 459 546 641 737

loop_
_iza_sc_VertexSymbols
4.6_{3}.4.6_{3}.6_{4}.12_{10}
4.6_{2}.4.12_{18}.6.6_{2}

#MMJT_TO_anneal_parms 19 6.012828002 31.031229603 0.330082260 0.260607584 0.079552288 0.253070333 0.784219058 0.048155387 0.465330723 0.204593551 0.520376052 0.070926103 0.211365039 0.014516737 0.077065751 0.490234570 0.236460653 0.039543646 0.835612482 0.407348169
# Graph Descriptor
# 98
# 2
# 0 0 
# 5
# 0 13 0
# 0 0 1
# 0 2 1
# 0 7 1
# 1 22 1

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98_2_533184 Dupes Run TOTOPOL

CIF file