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CIF file

# This CIF file was created by TO_anneal version 1.009

data_19_2_1821_bgbmin.cif
# energy = 0.392644
#FD = 33.07 T-atoms/1000 Angstroms^3

_cell_length_a           6.4108
_cell_length_b           6.3894
_cell_length_c           5.9059
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_Int_Tables_number 19

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00069 0.25390 0.85272
O O_12_1 0.22501 0.22417 0.71943
O O_12_2 0.00002 0.04426 1.00000
O O_12_3 0.27556 0.21435 0.27341
O O_12_4 0.49998 0.03639 0.00000
Si Si2 0.37096 0.00009 0.74912

_iza_sc_Energy_eV_TO2 = 0.392644

_iza_sc_FrameworkDensity = 33.069507

_iza_sc_avgTD10 = 1127.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 44 72 104 144 188 240 296 360 428 504 584 672 
1 4 10 24 44 72 104 144 188 240 296 360 428 504 584 672

loop_
_iza_sc_VertexSymbols
4.4.8_{4}.8_{4}.8_{8}.8_{8}
4.4.8_{4}.8_{4}.8_{8}.8_{8}

#MMJT_TO_anneal_parms 21 6.410813217 6.389446849 5.905897214 0.000691836 0.253900597 0.852717719 0.370963821 0.000086147 0.749119379 0.225014212 0.224165349 0.719425601 0.000016640 0.044264980 0.999998743 0.275563119 0.214346258 0.273411354 0.499981931 0.036389806 0.000001291 0.392643816
# Graph Descriptor
# 19
# 2
# 0 0 
# 4
# 0 0 1
# 0 3 1
# 0 8 1
# 0 20 1

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19_2_1821 Dupes Run TOTOPOL

CIF file