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CIF file

# This CIF file was created by TO_anneal version 1.009

data_103_2_2670_bgbmin.cif
# energy = 0.986157
#FD = 28.65 T-atoms/1000 Angstroms^3

_cell_length_a           10.5093
_cell_length_b           10.5093
_cell_length_c           5.0565
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4 c c'
_symmetry_Int_Tables_number 103

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.36725 0.08815 0.00000
O O_11_1 0.33750 0.02987 0.29100
O O_12_1 0.16236 0.49478 0.07736
O O_12_2 0.18803 0.27543 0.32797
Si Si2 0.27161 0.38273 0.16496
O O_22_1 0.35869 0.37953 0.42984

_iza_sc_Energy_eV_TO2 = 0.986157

_iza_sc_FrameworkDensity = 28.650000

_iza_sc_avgTD10 = 1003.000

loop_
_iza_sc_CoordinationSequence
1 4 12 23 42 66 87 124 171 210 258 326 390 441 526 617 
1 4 12 23 36 61 95 126 159 213 278 315 366 464 539 608

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{3}.6_{3}.6_{4}.6_{4}
6.6.6_{2}.6_{2}.6_{3}.6_{6}

#MMJT_TO_anneal_parms 19 10.509312044 5.056462475 0.367249065 0.088152177 0.271607260 0.382727122 0.164963841 0.337496804 0.029867917 0.290999332 0.162360767 0.494780669 0.077361053 0.188033689 0.275432016 0.327974973 0.358687482 0.379533051 0.429841627 0.986157443
# Graph Descriptor
# 103
# 2
# 0 0 
# 4
# 0 9 0
# 0 6 1
# 0 26 1
# 1 25 1

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103_2_2670 Dupes Run TOTOPOL

CIF file