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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_16056_bgbmin.cif
# energy = 0.102492
#FD = 21.63 T-atoms/1000 Angstroms^3

_cell_length_a           7.8237
_cell_length_b           11.0481
_cell_length_c           6.4479
_cell_angle_alpha        90.0000
_cell_angle_beta         138.4355
_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 0.72910 0.12640 0.87594
O O_11_1 0.70987 0.25000 0.99812
O O_12_1 0.49960 0.12694 0.49974
O O_12_2 0.99985 0.12614 0.00006
O O_12_3 0.71005 0.00004 0.99135
Si Si2 0.27033 0.12635 0.12345
O O_22_1 0.28960 0.25000 0.00155

_iza_sc_Energy_eV_TO2 = 0.102492

_iza_sc_FrameworkDensity = 21.634794

_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 
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
4.4.4.4.0.0

#MMJT_TO_anneal_parms 23 7.823677007 11.048106239 6.447948350 2.416154521 0.729100103 0.126402915 0.875941059 0.270327683 0.126347593 0.123448348 0.709868015 0.998121152 0.499599313 0.126936425 0.499742806 0.999848096 0.126141518 0.000064757 0.710046488 0.000036742 0.991352168 0.289596745 0.001549901 0.102491895
# Graph Descriptor
# 11
# 2
# 0 0 
# 5
# 0 18 0
# 0 0 1
# 0 4 1
# 0 13 1
# 1 18 1

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11_2_16056 Dupes Run TOTOPOL

CIF file