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CIF file

# This CIF file was created by TO_anneal version 1.009

data_62_2_4807_bgbmin.cif
# energy = 0.000921
#FD = 18.53 T-atoms/1000 Angstroms^3

_cell_length_a           9.2421
_cell_length_b           10.0291
_cell_length_c           9.3181
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P n m a'
_symmetry_Int_Tables_number 62

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.38763 0.09771 0.32855
O O_11_1 0.36771 0.25000 0.38313
O O_12_1 0.33989 0.08680 0.16158
O O_12_2 0.28707 0.00012 0.42496
O O_12_3 0.05562 0.05398 0.15516
Si Si2 0.19636 0.09765 0.06246
O O_22_1 0.17706 0.25000 0.00750

_iza_sc_Energy_eV_TO2 = 0.000921

_iza_sc_FrameworkDensity = 18.525053

_iza_sc_avgTD10 = 726.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 48 67 92 120 150 185 224 266 312 361 414 
1 4 9 18 32 48 67 92 120 150 185 224 266 312 361 414

loop_
_iza_sc_VertexSymbols
4.4.4.8_{2}.8.8
4.4.4.8_{2}.8.8

#MMJT_TO_anneal_parms 22 9.242117922 10.029104705 9.318089006 0.387634064 0.097712132 0.328546471 0.196361678 0.097650942 0.062462140 0.367713453 0.383126114 0.339889086 0.086804902 0.161577500 0.287068665 0.000116677 0.424964348 0.055622144 0.053979367 0.155162591 0.177064856 0.007496827 0.000921455
# Graph Descriptor
# 62
# 2
# 0 0 
# 5
# 0 19 0
# 0 0 1
# 0 3 1
# 0 15 1
# 1 19 1

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62_2_4807 Dupes Run TOTOPOL

CIF file