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CIF file

# This CIF file was created by TO_anneal version 1.009

data_123_4_15416_bgbmin.cif
# energy = 0.015239
#FD = 16.44 T-atoms/1000 Angstroms^3

_cell_length_a           10.0400
_cell_length_b           10.0400
_cell_length_c           19.3107
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4/m m m'
_symmetry_Int_Tables_number 123

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15356 0.15356 0.16883
O O_11_1 0.00000 0.18652 0.14998
O O_12_1 0.17952 0.17952 0.25023
O O_13_1 0.24934 0.24934 0.12417
Si Si2 0.15348 0.15348 0.33160
O O_22_1 0.00000 0.18642 0.35045
O O_24_1 0.24910 0.24910 0.37635
Si Si3 0.34731 0.34731 0.08219
O O_33_1 0.31355 0.50000 0.10260
O O_33_2 0.32544 0.32544 0.00000
Si Si4 0.34753 0.34753 0.41771
O O_44_1 0.31358 0.50000 0.39696
O O_44_2 0.32658 0.32658 0.50000

_iza_sc_Energy_eV_TO2 = 0.015239

_iza_sc_FrameworkDensity = 16.439358

_iza_sc_avgTD10 = 787.000

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451

loop_
_iza_sc_VertexSymbols
4.8_{2}.4.8_{2}.4.8_{2}
4.8_{2}.4.8_{2}.4.8_{2}
4.8_{2}.4.8_{2}.4.8_{2}
4.8_{2}.4.8_{2}.4.8_{2}

#MMJT_TO_anneal_parms 26 10.039989999 19.310723782 0.153556290 0.168831093 0.153478901 0.331604045 0.347308954 0.082186013 0.347527116 0.417709090 0.186517464 0.149980397 0.179520237 0.250226156 0.249340520 0.124166979 0.186423604 0.350446366 0.249099442 0.376352977 0.313548156 0.102597546 0.325441573 0.313575133 0.396955257 0.326576136 0.015239120
# Graph Descriptor
# 123
# 4
# 20 20 20 20 
# 9
# 0 4 0
# 0 0 1
# 0 0 2
# 1 4 1
# 1 0 3
# 2 5 2
# 2 16 2
# 3 5 3
# 3 17 3

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123_4_15416 Dupes Run TOTOPOL

CIF file