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CIF file

# This CIF file was created by TO_anneal version 1.009

data_19_2_2002_bgbmin.cif
# energy = 0.105528
#FD = 27.92 T-atoms/1000 Angstroms^3

_cell_length_a           4.5970
_cell_length_b           7.9776
_cell_length_c           7.8128
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_Int_Tables_number 19

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17174 0.37975 0.70469
O O_12_1 0.18702 0.19059 0.63208
O O_12_2 0.49891 0.00000 0.43206
O O_12_3 0.00000 0.05309 0.26418
O O_12_4 0.00000 0.38418 0.88857
Si Si2 0.20284 0.00000 0.10500

_iza_sc_Energy_eV_TO2 = 0.105528

_iza_sc_FrameworkDensity = 27.921394

_iza_sc_avgTD10 = 1125.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 48 74 104 144 186 234 292 350 416 492 566 650 
1 4 12 26 48 74 104 144 186 234 292 350 416 492 566 650

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

#MMJT_TO_anneal_parms 21 4.596996947 7.977608858 7.812786135 0.171735275 0.379745248 0.704694824 0.202842017 0.000001447 0.104997718 0.187017436 0.190591863 0.632084781 0.498906875 0.000003642 0.432061413 0.000004770 0.053091281 0.264177728 0.000003715 0.384177744 0.888570901 0.105528007
# Graph Descriptor
# 19
# 2
# 0 0 
# 4
# 0 3 1
# 0 7 1
# 0 16 1
# 0 19 1

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19_2_2002 Dupes Run TOTOPOL

CIF file