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CIF file

# This CIF file was created by TO_anneal version 1.007

data_5_1_7_bgbmin.cif
# energy = 1.335766
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           13.1196
_cell_length_b           4.1199
_cell_length_c           6.1247
_cell_angle_alpha        90.0000
_cell_angle_beta         158.7473
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2'
_symmetry_Int_Tables_number 5

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00004 0.00000 0.75141
O O_11_1 0.14628 0.39202 0.04408
O O_11_2 0.50000 0.33577 0.50000
O O_11_3 0.50000 0.33128 1.00000

_iza_sc_Energy_eV_TO2 = 1.335766

_iza_sc_FrameworkDensity = 33.333320

_iza_sc_avgTD10 = 1489.000

loop_
_iza_sc_CoordinationSequence
1 4 12 30 58 94 138 190 250 318 394 478 570 670 778 894

loop_
_iza_sc_VertexSymbols
6.6.6.6.6_{2}.0

#MMJT_TO_anneal_parms 11 13.119604593 4.119941193 6.124677444 2.770663029 0.000042640 0.751405121 0.146275442 0.392021448 0.044082604 0.335766617 0.331282585 1.335765606
# Graph Descriptor
# 5
# 1
# 0 
# 3
# 0 4 0
# 0 16 0
# 0 17 0

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5_1_7 Dupes Run TOTOPOL

CIF file