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CIF file

# This CIF file was created by TO_anneal version 1.014

data_55_3_38549_bgbmin.cif
# energy = 0.204143
#FD = 27.74 T-atoms/1000 Angstroms^3

_cell_length_a           6.3176
_cell_length_b           17.8278
_cell_length_c           7.6813
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P b a m'
_symmetry_Int_Tables_number 55

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16402 0.06575 0.20920
O O_11_1 0.50000 0.50000 0.28831
O O_11_2 0.12776 0.07052 0.00000
O O_12_1 0.11420 0.14201 0.30350
O O_13_1 0.41939 0.06912 0.24858
Si Si2 0.00000 0.20049 0.19208
O O_22_1 0.10318 0.21585 0.00000
O O_23_1 -0.04064 0.27807 0.30093
O O_23_2 0.27577 0.34509 0.17483
Si Si3 0.07608 0.35927 0.30458
O O_33_1 0.16430 0.37413 0.50000

_iza_sc_Energy_eV_TO2 = 0.204143

_iza_sc_FrameworkDensity = 27.741184

_iza_sc_avgTD10 = 993.000

loop_
_iza_sc_CoordinationSequence
1 4 10 23 43 66 92 124 165 213 261 309 368 437 505 577 
1 4 11 22 39 65 91 122 164 211 257 305 372 443 505 569 
1 4 12 24 38 62 94 128 162 205 260 314 370 431 506 584

loop_
_iza_sc_VertexSymbols
4.5.4.8_{2}.6_{2}.8
4.5.5.6_{2}.6_{2}.8_{2}
5.6.5.8_{2}.6.6

#MMJT_TO_anneal_parms 31 6.317637178 17.827763135 7.681299725 0.164024895 0.065749745 0.209203677 0.000000231 0.200485520 0.192082619 0.076076328 0.359269919 0.304577864 0.288309086 0.127760475 0.070519314 0.114202163 0.142005938 0.303502581 0.419394191 0.069123945 0.248578479 0.103175766 0.215853894 -0.040643722 0.278069592 0.300929736 0.275768749 0.345090886 0.174828650 0.164301860 0.374134082 0.204143119
# Graph Descriptor
# 55
# 3
# 0 0 0 
# 8
# 0 1 0
# 0 21 0
# 0 0 1
# 0 23 2
# 1 21 1
# 1 0 2
# 1 24 2
# 2 22 2

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55_3_38549 Dupes Run TOTOPOL

CIF file