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CIF file

# This CIF file was created by TO_anneal version 1.006

data_224_2_1379_bgbmin.cif
# energy = 0.007071
#FD = 14.94 T-atoms/1000 Angstroms^3

_cell_length_a           18.5906
_cell_length_b           18.5906
_cell_length_c           18.5906
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P n -3 m:1'
_symmetry_Int_Tables_number 224

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.31936 0.20314 -0.08560
O O_11_1 0.38793 0.25000 -0.11207
O O_11_2 0.24566 0.24566 -0.10454
O O_11_3 0.31954 0.12596 -0.12596
O O_12_1 0.32451 0.19026 -0.00000
Si Si2 0.31933 0.20312 0.08559
O O_22_1 0.38787 0.25000 0.11213
O O_22_2 0.24560 0.24560 0.10451
O O_22_3 0.31952 0.12593 0.12593

_iza_sc_Energy_eV_TO2 = 0.007071

_iza_sc_FrameworkDensity = 14.941432

_iza_sc_avgTD10 = 681.000

loop_
_iza_sc_CoordinationSequence
1 4 9 17 29 45 64 86 112 141 173 209 249 292 338 388 
1 4 9 17 29 45 64 86 112 141 173 209 249 292 338 388

loop_
_iza_sc_VertexSymbols
4.4.4.8.6.8
4.4.4.8.6.8

#MMJT_TO_anneal_parms 20 18.590582570 0.319359445 0.203140510 -0.085595429 0.319326227 0.203120033 0.085593837 -0.112070829 0.245661407 -0.104536075 0.319542721 -0.125962793 0.324506780 0.190264648 -0.000001738 0.112134406 0.245598086 0.104509818 0.319515410 0.125926043 0.007071390
# Graph Descriptor
# 224
# 2
# 0 0 
# 7
# 0 22 0
# 0 38 0
# 0 45 0
# 0 0 1
# 1 25 1
# 1 38 1
# 1 46 1

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224_2_1379 Dupes Run TOTOPOL

CIF file