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CIF file

# This CIF file was created by TO_anneal version 1.011

data_141_3_17852_bgbmin.cif
# energy = 0.027093
#FD = 15.11 T-atoms/1000 Angstroms^3

_cell_length_a           18.8205
_cell_length_b           18.8205
_cell_length_c           17.9408
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'I 41/a m d:1'
_symmetry_Int_Tables_number 141

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.31773 0.17651 0.09248
O O_11_1 0.35090 0.25000 0.12500
O O_12_1 0.37886 0.11572 0.08465
O O_13_1 0.25171 0.34940 0.10565
O O_13_2 0.28849 0.18990 0.00973
Si Si2 0.41699 0.08554 0.00820
O O_22_1 0.41110 0.00000 0.00693
O O_22_2 0.50000 0.10843 0.00790
O O_23_1 0.37809 0.11755 -0.06620
Si Si3 0.17762 0.31642 0.07385
O O_33_1 0.15063 0.25000 0.12500

_iza_sc_Energy_eV_TO2 = 0.027093

_iza_sc_FrameworkDensity = 15.106572

_iza_sc_avgTD10 = 759.000

loop_
_iza_sc_CoordinationSequence
1 4 9 17 30 53 72 94 123 159 197 231 278 333 381 427 
1 4 9 20 33 46 70 102 127 152 195 242 278 320 381 446 
1 4 9 17 30 53 72 94 123 159 197 231 278 333 381 427

loop_
_iza_sc_VertexSymbols
3.4.6_{2}.8.6_{2}.8
3.4.8.8.8.8
3.4.6_{2}.8.6_{2}.8

#MMJT_TO_anneal_parms 29 18.820501274 17.940846920 0.317728168 0.176512264 0.092478149 0.416991057 0.085536536 0.008198778 0.177622264 0.316422674 0.073849255 0.350900549 0.378864296 0.115716080 0.084645643 0.251713015 0.349396341 0.105651986 0.288488733 0.189897346 0.009726998 0.411096006 0.006926342 0.108429816 0.007902595 0.378093912 0.117547323 -0.066197126 0.150633356 0.027092592
# Graph Descriptor
# 141
# 3
# 0 0 0 
# 8
# 0 9 0
# 0 0 1
# 0 9 2
# 0 10 2
# 1 23 1
# 1 26 1
# 1 10 2
# 2 9 2

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141_3_17852 Dupes Run TOTOPOL

CIF file