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CIF file

# This CIF file was created by TO_anneal version 1.007

data_98_1_79_bgbmin.cif
# energy = 4.517387
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.0480
_cell_length_b           5.0480
_cell_length_c           18.8366
_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 0.77040 0.08107
O O_11_1 0.00000 0.50000 0.03657
O O_11_2 0.23096 1.00000 0.12500
O O_11_3 0.16695 0.83305 0.00000

_iza_sc_Energy_eV_TO2 = 4.517387

_iza_sc_FrameworkDensity = 33.333100

_iza_sc_avgTD10 = 1493.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 53 95 141 192 253 321 399 484 579 681 790 911

loop_
_iza_sc_VertexSymbols
4.8_{6}.4.10_{10}.8_{3}.8_{3}

#MMJT_TO_anneal_parms 10 5.048015649 18.836616580 0.000004452 0.770397484 0.081072757 0.036566491 0.230959089 0.999999282 0.124999268 0.833054445 4.517386852
# Graph Descriptor
# 98
# 1
# 0 
# 3
# 0 4 0
# 0 9 0
# 0 22 0

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98_1_79 Dupes Run TOTOPOL

CIF file