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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_420906_bgbmin.cif
# energy = 0.311734
#FD = 25.69 T-atoms/1000 Angstroms^3

_cell_length_a           9.6824
_cell_length_b           9.6824
_cell_length_c           13.2884
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.40832 0.10620 0.06640
O O_11_1 0.50000 1.00000 0.12500
O O_11_2 0.37581 0.25000 0.12500
O O_12_1 0.28018 0.00000 0.06526
O O_12_2 0.13511 0.49274 0.03646
Si Si2 0.23950 0.60183 0.08749
O O_22_1 0.16912 0.75000 0.12500
O O_22_2 0.35701 0.64299 0.00000

_iza_sc_Energy_eV_TO2 = 0.311734

_iza_sc_FrameworkDensity = 25.686958

_iza_sc_avgTD10 = 1188.500

loop_
_iza_sc_CoordinationSequence
1 4 12 23 40 75 110 147 197 256 309 382 462 535 618 734 
1 4 12 24 44 79 111 150 201 260 317 384 470 541 630 733

loop_
_iza_sc_VertexSymbols
5.5_{2}.5.6.5.10
5.5_{2}.5.6.5.10_{3}

#MMJT_TO_anneal_parms 18 9.682390669 13.288381651 0.408319010 0.106203238 0.066404247 0.239495945 0.601827732 0.087493484 0.124999923 0.375806230 0.280184839 0.000002448 0.065258879 0.135108167 0.492737204 0.036459597 0.169121009 0.642987293 0.311733847
# Graph Descriptor
# 98
# 2
# 0 0 
# 6
# 0 6 0
# 0 13 0
# 0 13 1
# 0 15 1
# 1 14 1
# 1 22 1

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98_2_420906 Dupes Run TOTOPOL

CIF file