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CIF file

# This CIF file was created by TO_anneal version 1.007

data_48_1_30_bgbmin.cif
# energy = 4.527945
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           9.5848
_cell_length_b           4.9223
_cell_length_c           5.0871
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P n n n:1'
_symmetry_Int_Tables_number 48

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17806 0.00004 0.26639
O O_11_1 0.00000 0.00000 0.27176
O O_11_2 0.12647 0.00000 1.00000
O O_11_3 0.23729 0.25377 0.51088

_iza_sc_Energy_eV_TO2 = 4.527945

_iza_sc_FrameworkDensity = 33.332669

_iza_sc_avgTD10 = 1056.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 36 62 94 133 179 231 289 354 426 504 588 679

loop_
_iza_sc_VertexSymbols
4.10_{2}.4.10_{4}.4.10_{4}

#MMJT_TO_anneal_parms 11 9.584801904 4.922267537 5.087114901 0.178064924 0.000035069 0.266393013 0.271760000 0.126467377 0.237289606 0.253768946 0.510877550 4.527944852
# Graph Descriptor
# 48
# 1
# 0 
# 3
# 0 3 0
# 0 12 0
# 0 20 0

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48_1_30 Dupes Run TOTOPOL

CIF file