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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_2026_bgbmin.cif
# energy = 0.822505
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           4.4791
_cell_length_b           23.6653
_cell_length_c           3.1489
_cell_angle_alpha        90.0000
_cell_angle_beta         134.0123
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.72493 0.18568 0.79741
O O_11_1 0.49756 0.18481 0.07162
O O_11_2 0.94395 0.25000 0.98358
O O_12_1 0.99126 0.12417 0.05976
Si Si2 0.99736 0.06027 0.28766
O O_22_1 0.49610 0.05999 0.01645
O O_22_2 1.00000 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.822505

_iza_sc_FrameworkDensity = 33.326418

_iza_sc_avgTD10 = 1425.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 50 86 130 182 242 310 386 470 562 662 770 886 
1 4 10 24 50 86 130 182 242 310 386 470 562 662 770 886

loop_
_iza_sc_VertexSymbols
4.8_{3}.4.8_{3}.8_{2}.0
4.8_{3}.4.8_{3}.8_{2}.0

#MMJT_TO_anneal_parms 21 4.479088689 23.665348766 3.148871915 2.338956483 0.724930770 0.185677942 0.797406088 0.997356263 0.060273922 0.287656682 0.497557344 0.184807820 0.071619316 0.943951505 0.983580392 0.991256655 0.124166129 0.059763319 0.496095909 0.059993467 0.016452160 0.822505192
# Graph Descriptor
# 11
# 2
# 0 0 
# 5
# 0 1 0
# 0 18 0
# 0 1 1
# 1 4 1
# 1 15 1

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11_2_2026 Dupes Run TOTOPOL

CIF file