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CIF file

# This CIF file was created by TO_anneal version 1.014

data_65_4_507874_bgbmin.cif
# energy = 0.018910
#FD = 19.49 T-atoms/1000 Angstroms^3

_cell_length_a           8.7412
_cell_length_b           14.9591
_cell_length_c           18.8351
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m m m'
_symmetry_Int_Tables_number 65

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18434 0.34995 0.17632
O O_11_1 0.25000 0.25000 0.16498
O O_11_2 0.00000 0.34622 0.18012
O O_12_1 0.24993 0.39096 0.24998
O O_13_1 0.26397 0.08845 0.11007
Si Si2 0.18440 0.15003 0.32363
O O_22_1 0.25000 0.25000 0.33496
O O_22_2 0.00000 0.15376 0.31983
O O_24_1 0.23609 0.08848 0.38994
Si Si3 0.17126 0.00000 0.08558
O O_33_1 0.00000 0.00000 0.11949
O O_33_2 0.15872 0.00000 0.00000
Si Si4 0.17124 0.50000 0.41442
O O_44_1 0.00000 0.50000 0.38052
O O_44_2 0.15867 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.018910

_iza_sc_FrameworkDensity = 19.489407

_iza_sc_avgTD10 = 936.333

loop_
_iza_sc_CoordinationSequence
1 4 11 22 39 63 89 118 152 195 242 290 344 404 472 540 
1 4 11 22 39 63 89 118 152 195 242 290 344 404 472 540 
1 4 11 24 41 60 85 119 157 196 239 290 347 406 468 536 
1 4 11 24 41 60 85 119 157 196 239 290 347 406 468 536

loop_
_iza_sc_VertexSymbols
4.6.6.6_{3}.6_{2}.6_{3}
4.6.6.6_{3}.6_{2}.6_{3}
4.6_{2}.6_{2}.8_{3}.6_{2}.8_{3}
4.6_{2}.6_{2}.8_{3}.6_{2}.8_{3}

#MMJT_TO_anneal_parms 32 8.741176450 14.959064041 18.835115940 0.184337775 0.349952740 0.176321453 0.184397130 0.150025283 0.323632737 0.171261346 0.085576218 0.171244262 0.414419874 0.164976911 0.346220151 0.180121452 0.249928338 0.390960344 0.249975280 0.263971118 0.088448870 0.110065202 0.334958609 0.153756717 0.319826095 0.236086235 0.088481171 0.389944260 0.119491770 0.158719544 0.380519378 0.158672344 0.018910179
# Graph Descriptor
# 65
# 4
# 0 0 18 19 
# 11
# 0 3 0
# 0 24 0
# 0 3 1
# 0 3 2
# 1 3 1
# 1 24 1
# 1 3 3
# 2 1 2
# 2 10 2
# 3 2 3
# 3 13 3

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65_4_507874 Dupes Run TOTOPOL

CIF file