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CIF file

# This CIF file was created by TO_anneal version 1.007

data_2_1_11_bgbmin.cif
# energy = 0.105251
#FD = 23.25 T-atoms/1000 Angstroms^3

_cell_length_a           5.9247
_cell_length_b           5.9762
_cell_length_c           6.8689
_cell_angle_alpha        156.3496
_cell_angle_beta         99.9029
_cell_angle_gamma        91.0719
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.26473 0.46419 0.30430
O O_11_1 0.27819 0.16210 0.85408
O O_11_2 0.00000 1.00000 1.00000
O O_11_3 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.105251

_iza_sc_FrameworkDensity = 23.249725

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
4.4.4.4.0.0

#MMJT_TO_anneal_parms 12 5.924739644 5.976152465 6.868884212 2.728815950 1.743634877 1.589505267 0.264730823 0.464191620 0.304295599 0.278192922 0.162095858 0.854084962 0.105250908
# Graph Descriptor
# 2
# 1
# 0 
# 3
# 0 4 0
# 0 9 0
# 0 22 0

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2_1_11 Dupes Run TOTOPOL

CIF file