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CIF file

# This CIF file was created by TO_anneal version 1.009

data_69_2_412_bgbmin.cif
# energy = 0.044826
#FD = 17.30 T-atoms/1000 Angstroms^3

_cell_length_a           13.7683
_cell_length_b           13.9797
_cell_length_c           12.0099
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F m m m'
_symmetry_Int_Tables_number 69

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10727 0.10400 0.13429
O O_11_1 0.10347 0.10012 0.00000
O O_11_2 0.14087 0.00000 0.18100
O O_11_3 0.00000 0.12952 0.18206
O O_12_1 0.18286 0.18423 0.17048
Si Si2 0.25000 0.25000 0.25000

_iza_sc_Energy_eV_TO2 = 0.044826

_iza_sc_FrameworkDensity = 17.303962

_iza_sc_avgTD10 = 742.200

loop_
_iza_sc_CoordinationSequence
1 4 9 19 34 48 66 96 127 151 183 232 281 316 357 427 
1 4 12 18 28 52 78 88 112 162 204 220 254 328 396 414

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.6
6.6.6.6.6.6

#MMJT_TO_anneal_parms 15 13.768255083 13.979696320 12.009856239 0.107271064 0.104003736 0.134287116 0.103470219 0.100118876 0.140869980 0.180995128 0.129517774 0.182058960 0.182860298 0.184232171 0.170479392 0.044825522
# Graph Descriptor
# 69
# 2
# 0 19 
# 4
# 0 19 0
# 0 21 0
# 0 24 0
# 0 0 1

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69_2_412 Dupes Run TOTOPOL

CIF file