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CIF file

# This CIF file was created by TO_anneal version 1.009

data_18_2_1686_bgbmin.cif
# energy = 0.283601
#FD = 24.39 T-atoms/1000 Angstroms^3

_cell_length_a           8.3212
_cell_length_b           8.9560
_cell_length_c           4.4004
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21 21 2'
_symmetry_Int_Tables_number 18

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.37138 0.35301 0.28500
O O_12_1 0.32364 0.18099 0.21275
O O_12_2 0.35766 0.45306 0.97801
O O_12_3 0.23084 0.43203 0.47926
O O_12_4 0.04322 0.14052 0.51520
Si Si2 0.18951 0.05869 0.31106

_iza_sc_Energy_eV_TO2 = 0.283601

_iza_sc_FrameworkDensity = 24.394818

_iza_sc_avgTD10 = 1062.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 45 69 98 136 175 222 277 331 396 468 537 620 
1 4 11 24 45 69 98 136 175 222 277 331 396 468 537 620

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.8
4.6.6.6_{2}.6_{3}.8

#MMJT_TO_anneal_parms 21 8.321249757 8.956004398 4.400373633 0.371381065 0.353006932 0.285003374 0.189505254 0.058688274 0.311063106 0.323641130 0.180988791 0.212748803 0.357658880 0.453061907 0.978012505 0.230838942 0.432025056 0.479264677 0.043219501 0.140515521 0.515200497 0.283601195
# Graph Descriptor
# 18
# 2
# 0 0 
# 4
# 0 0 1
# 0 15 1
# 0 16 1
# 0 22 1

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18_2_1686 Dupes Run TOTOPOL

CIF file