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CIF file

# This CIF file was created by TO_anneal version 1.014

data_65_3_5599_bgbmin.cif
# energy = 0.002648
#FD = 18.85 T-atoms/1000 Angstroms^3

_cell_length_a           18.7403
_cell_length_b           13.6165
_cell_length_c           8.3138
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m m m'
_symmetry_Int_Tables_number 65

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22894 0.11145 0.18303
O O_11_1 0.25803 0.12053 0.00000
O O_11_2 0.20226 0.00000 0.21612
O O_12_1 0.16288 0.18661 0.20890
O O_12_2 0.29272 0.13882 0.30708
Si Si2 0.14246 0.28240 0.31507
O O_22_1 0.12901 0.24961 0.50000
O O_23_1 0.07060 0.33178 0.24304
Si Si3 0.00000 0.38874 0.30592
O O_33_1 0.00000 0.50000 0.23655
O O_33_2 0.00000 0.39153 0.50000

_iza_sc_Energy_eV_TO2 = 0.002648

_iza_sc_FrameworkDensity = 18.854784

_iza_sc_avgTD10 = 791.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 51 72 101 134 166 203 245 290 343 399 455 
1 4 10 19 32 53 77 100 128 164 206 247 291 343 396 456 
1 4 9 18 32 50 75 104 128 155 199 252 297 340 395 455

loop_
_iza_sc_VertexSymbols
4.4.6.6_{2}.6_{2}.8_{2}
4.4.6.6_{2}.6_{2}.10_{3}
4.6.4.6.4.10_{5}

#MMJT_TO_anneal_parms 28 18.740312360 13.616465688 8.313754944 0.228935880 0.111449248 0.183028162 0.142461917 0.282403046 0.315072080 0.388744298 0.305916373 0.258028934 0.120530352 0.202256036 0.216119230 0.162879475 0.186607944 0.208902921 0.292715540 0.138822546 0.307078385 0.129006576 0.249613548 0.070602786 0.331779691 0.243042895 0.236551728 0.391530959 0.002648005
# Graph Descriptor
# 65
# 3
# 0 0 20 
# 8
# 0 20 0
# 0 22 0
# 0 0 1
# 0 3 1
# 1 21 1
# 1 0 2
# 2 2 2
# 2 5 2

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65_3_5599 Dupes Run TOTOPOL

CIF file