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CIF file

# This CIF file was created by TO_anneal version 1.006

data_113_2_588_bgbmin.cif
# energy = 0.750842
#FD = 24.15 T-atoms/1000 Angstroms^3

_cell_length_a           8.5895
_cell_length_b           8.5895
_cell_length_c           8.9795
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 21 m'
_symmetry_Int_Tables_number 113

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12030 0.13759 0.10667
O O_11_1 0.00031 0.20563 0.00001
O O_11_2 0.24643 0.25357 0.15584
O O_12_1 0.14612 0.00362 0.75306
Si Si2 0.22330 0.00000 0.58676
O O_22_1 0.15419 0.12643 0.46954
O O_22_2 0.10115 0.39885 0.42786

_iza_sc_Energy_eV_TO2 = 0.750842

_iza_sc_FrameworkDensity = 24.151034

_iza_sc_avgTD10 = 840.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482 
1 4 10 21 36 55 79 106 138 175 215 260 309 362 420 482

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8_{3}.6_{2}.8_{3}
4.4.6_{2}.8_{3}.6_{2}.8_{3}

#MMJT_TO_anneal_parms 21 8.589481984 8.979461661 0.120304680 0.137592289 0.106670006 0.223304226 0.000002632 0.586757213 0.000310715 0.205627598 0.000010131 0.253572900 0.155836832 0.146118898 0.003622821 0.753059762 0.154187274 0.126430242 0.469538775 0.398847251 0.427863589 0.750842452
# Graph Descriptor
# 113
# 2
# 0 0 
# 5
# 0 12 0
# 0 36 0
# 0 19 1
# 1 13 1
# 1 39 1

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113_2_588 Dupes Run TOTOPOL

CIF file