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CIF file

# This CIF file was created by TO_anneal version 1.014

data_65_3_7739_bgbmin.cif
# energy = 0.018583
#FD = 19.76 T-atoms/1000 Angstroms^3

_cell_length_a           15.7333
_cell_length_b           8.5143
_cell_length_c           12.0871
_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 0.15940 0.18969 0.26766
O O_11_1 0.25000 0.25000 0.21988
O O_11_2 0.15760 0.00000 0.26833
O O_12_1 0.14720 0.25377 0.39161
O O_13_1 0.08381 0.25526 0.18962
Si Si2 0.09549 0.31062 0.50000
O O_22_1 0.00000 0.23725 0.50000
O O_22_2 0.08989 0.50000 0.50000
Si Si3 0.00000 0.18987 0.12682
O O_33_1 0.00000 0.00000 0.12855
O O_33_2 0.00000 0.25154 0.00000

_iza_sc_Energy_eV_TO2 = 0.018583

_iza_sc_FrameworkDensity = 19.763414

_iza_sc_avgTD10 = 926.500

loop_
_iza_sc_CoordinationSequence
1 4 11 22 38 61 88 119 154 194 237 288 346 404 468 535 
1 4 11 22 37 60 88 120 152 190 239 291 347 406 468 529 
1 4 9 20 39 61 84 114 155 198 239 286 343 401 461 539

loop_
_iza_sc_VertexSymbols
4.6_{2}.5.6.6.8
4.6_{2}.5.6.5.6
4.5.4.8.4.8

#MMJT_TO_anneal_parms 23 15.733317543 8.514265527 12.087055372 0.159399605 0.189688970 0.267663386 0.095493750 0.310622875 0.189868332 0.126818841 0.219879157 0.157603367 0.268330804 0.147197007 0.253767913 0.391605138 0.083807623 0.255257950 0.189622381 0.237251144 0.089888986 0.128552639 0.251535830 0.018582613
# Graph Descriptor
# 65
# 3
# 0 17 20 
# 8
# 0 3 0
# 0 22 0
# 0 0 1
# 0 0 2
# 1 5 1
# 1 13 1
# 2 1 2
# 2 4 2

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65_3_7739 Dupes Run TOTOPOL

CIF file