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CIF file

# This CIF file was created by TO_anneal version 1.009

data_48_2_335751_bgbmin.cif
# energy = 0.924986
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           19.0497
_cell_length_b           4.9051
_cell_length_c           3.8527
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P n n n:1'
_symmetry_Int_Tables_number 48

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.07347 0.25366 0.27553
O O_11_1 0.00000 0.24738 0.50000
O O_11_2 0.07775 0.00000 1.00000
O O_11_3 0.06750 0.50000 1.00000
O O_12_1 0.14685 0.28753 0.55602
Si Si2 0.21108 0.50000 0.50000
O O_22_1 0.25000 0.25000 0.25000

_iza_sc_Energy_eV_TO2 = 0.924986

_iza_sc_FrameworkDensity = 33.333315

_iza_sc_avgTD10 = 1805.000

loop_
_iza_sc_CoordinationSequence
1 4 12 30 64 107 158 218 301 399 496 608 730 872 1002 1149 
1 4 12 29 64 106 165 242 312 396 504 628 739 855 1010 1178

loop_
_iza_sc_VertexSymbols
5.6.6.6.6.8_{5}
5.5.5.6.8.8

#MMJT_TO_anneal_parms 13 19.049713998 4.905097101 3.852713096 0.073470883 0.253656681 0.275534595 0.211079714 0.247381335 0.077747584 0.067504874 0.146847925 0.287532104 0.556021838 0.924985702
# Graph Descriptor
# 48
# 2
# 0 10 
# 5
# 0 10 0
# 0 12 0
# 0 15 0
# 0 0 1
# 1 18 1

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48_2_335751 Dupes Run TOTOPOL

CIF file