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CIF file

# This CIF file was created by TO_anneal version 1.009

data_46_2_1501_bgbmin.cif
# energy = 0.562515
#FD = 21.98 T-atoms/1000 Angstroms^3

_cell_length_a           12.0069
_cell_length_b           9.3159
_cell_length_c           4.8810
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I m a 2'
_symmetry_Int_Tables_number 46

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.16332 0.00000
O O_11_1 0.00000 0.50000 0.38571
O O_11_2 0.03909 0.20271 0.30545
O O_12_1 0.13432 0.64482 0.49961
Si Si2 0.25000 0.68563 0.34949
O O_22_1 0.25000 0.83901 0.50000

_iza_sc_Energy_eV_TO2 = 0.562515

_iza_sc_FrameworkDensity = 21.979605

_iza_sc_avgTD10 = 756.333

loop_
_iza_sc_CoordinationSequence
1 4 10 19 33 51 72 96 126 160 196 235 281 331 382 436 
1 4 8 16 30 48 66 92 128 158 182 230 294 330 354 430

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.10_{2}
4.4.4.4.10_{2}.0

#MMJT_TO_anneal_parms 16 12.006867922 9.315939815 4.880956748 0.000004797 0.163321606 0.685629212 0.349486050 0.385714790 0.039086143 0.202712521 0.305452992 0.134316928 0.644821866 0.499609663 0.839010408 0.499998424 0.562515108
# Graph Descriptor
# 46
# 2
# 0 4 
# 4
# 0 3 0
# 0 10 0
# 0 20 1
# 1 8 1

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46_2_1501 Dupes Run TOTOPOL

CIF file