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CIF file

# This CIF file was created by TO_anneal version 1.006

data_10_2_610_bgbmin.cif
# energy = 0.078459
#FD = 23.66 T-atoms/1000 Angstroms^3

_cell_length_a           14.3999
_cell_length_b           5.5003
_cell_length_c           7.4177
_cell_angle_alpha        90.0000
_cell_angle_beta         144.8677
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00518 0.24999 0.22609
O O_11_1 0.00000 0.24998 1.00000
O O_11_2 0.09328 0.00000 0.43472
O O_11_3 0.09326 0.50000 0.43464
O O_12_1 0.18069 0.24997 0.99989
Si Si2 0.34338 0.24995 0.38078
O O_22_1 0.50000 0.25005 0.50000
O O_22_2 0.34512 0.00000 0.50335
O O_22_3 0.34495 0.50000 0.50320

_iza_sc_Energy_eV_TO2 = 0.078459

_iza_sc_FrameworkDensity = 23.662177

_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 14.399860873 5.500286708 7.417749403 2.528419076 0.005178147 0.249990081 0.226086062 0.343383064 0.249954465 0.380778070 0.249975880 0.093284502 0.434717250 0.093255056 0.434643470 0.180694327 0.249969189 0.999890484 0.250050500 0.345117282 0.503347757 0.344949945 0.503202703 0.078459390
# Graph Descriptor
# 10
# 2
# 0 0 
# 7
# 0 3 0
# 0 21 0
# 0 24 0
# 0 3 1
# 1 7 1
# 1 21 1
# 1 24 1

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10_2_610 Dupes Run TOTOPOL

CIF file