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CIF file

# This CIF file was created by TO_anneal version 1.009

data_82_2_11517_bgbmin.cif
# energy = 0.339513
#FD = 25.68 T-atoms/1000 Angstroms^3

_cell_length_a           11.6563
_cell_length_b           11.6563
_cell_length_c           4.5853
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4'
_symmetry_Int_Tables_number 82

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16787 0.06569 0.12544
O O_11_1 0.43787 0.35581 0.49998
O O_12_1 0.21631 0.06100 0.46552
O O_12_2 0.22705 0.37259 0.47235
Si Si2 0.17485 0.43951 0.20711
O O_22_1 0.06130 0.36465 0.14329

_iza_sc_Energy_eV_TO2 = 0.339513

_iza_sc_FrameworkDensity = 25.682147

_iza_sc_avgTD10 = 1101.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 43 68 100 137 181 235 297 356 424 504 587 673 
1 4 11 24 43 68 100 137 181 235 297 356 424 504 587 673

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 20 11.656282707 4.585307895 0.167872143 0.065689023 0.125437755 0.174848034 0.439512095 0.207108537 0.437867611 0.355813088 0.499983788 0.216308741 0.060996848 0.465521854 0.227049900 0.372593100 0.472353337 0.061297559 0.364646963 0.143286973 0.339512794
# Graph Descriptor
# 82
# 2
# 0 0 
# 4
# 0 15 0
# 0 13 1
# 0 14 1
# 1 20 1

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82_2_11517 Dupes Run TOTOPOL

CIF file