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CIF file

# This CIF file was created by TO_anneal version 1.009

data_22_2_199161_bgbmin.cif
# energy = 0.438784
#FD = 27.10 T-atoms/1000 Angstroms^3

_cell_length_a           14.0598
_cell_length_b           11.3971
_cell_length_c           5.5262
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F 2 2 2'
_symmetry_Int_Tables_number 22

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10627 0.25000 0.49987
O O_11_1 0.00000 0.19375 0.50000
O O_11_2 0.16199 0.25000 0.25000
O O_11_3 0.16190 0.25000 0.75000
O O_12_1 0.10383 0.10787 0.99971
Si Si2 0.18085 0.00000 1.00000
O O_22_1 0.25000 0.00001 0.75000

_iza_sc_Energy_eV_TO2 = 0.438784

_iza_sc_FrameworkDensity = 27.102983

_iza_sc_avgTD10 = 933.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 41 63 85 114 155 199 240 283 340 409 472 533 
1 4 12 25 38 59 90 122 154 188 238 297 348 399 460 540

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6
6.6.6.6.6.6_{2}

#MMJT_TO_anneal_parms 14 14.059770624 11.397065446 5.526152557 0.106273983 0.249999590 0.499870659 0.180849348 0.193749102 0.161986112 0.161901396 0.103829944 0.107871061 0.999710359 0.000008959 0.438783524
# Graph Descriptor
# 22
# 2
# 0 10 
# 5
# 0 14 0
# 0 21 0
# 0 22 0
# 0 22 1
# 1 8 1

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22_2_199161 Dupes Run TOTOPOL

CIF file