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CIF file

# This CIF file was created by TO_anneal version 1.014

data_55_3_51613_bgbmin.cif
# energy = 0.217950
#FD = 24.77 T-atoms/1000 Angstroms^3

_cell_length_a           9.4937
_cell_length_b           12.2605
_cell_length_c           8.3236
_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 0.00000 0.10454 0.17943
O O_11_1 0.50000 0.50000 0.29805
O O_11_2 0.07222 0.09452 0.00000
O O_12_1 0.33155 0.40883 0.16043
O O_13_1 0.51281 0.27706 0.26096
Si Si2 0.17725 0.46676 0.16985
O O_22_1 0.10411 0.43494 0.00000
O O_23_1 0.59253 0.08668 0.31832
O O_23_2 0.16741 0.60024 0.20074
Si Si3 0.45203 0.15971 0.31818
O O_33_1 0.39169 0.16927 0.50000

_iza_sc_Energy_eV_TO2 = 0.217950

_iza_sc_FrameworkDensity = 24.771545

_iza_sc_avgTD10 = 955.333

loop_
_iza_sc_CoordinationSequence
1 4 10 23 41 63 90 118 155 204 250 292 347 421 488 545 
1 4 10 21 40 65 88 117 159 206 246 289 352 423 489 545 
1 4 11 23 39 61 90 125 158 194 244 305 359 405 476 562

loop_
_iza_sc_VertexSymbols
4.7.4.7.6_{2}.7
4.4.6_{3}.7.6_{3}.7
4.8_{3}.6.6_{2}.6.6_{2}

#MMJT_TO_anneal_parms 31 9.493734192 12.260506044 8.323628529 0.000000038 0.104543062 0.179429385 0.177247907 0.466760368 0.169853509 0.452026265 0.159714424 0.318175611 0.298050368 0.072222165 0.094523913 0.331546515 0.408826942 0.160429645 0.512812855 0.277058645 0.260964567 0.104107386 0.434938756 0.592532668 0.086678470 0.318316486 0.167408318 0.600239725 0.200738967 0.391686631 0.169271217 0.217949719
# Graph Descriptor
# 55
# 3
# 0 0 0 
# 8
# 0 1 0
# 0 21 0
# 0 24 1
# 0 24 2
# 1 21 1
# 1 24 2
# 1 25 2
# 2 22 2

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55_3_51613 Dupes Run TOTOPOL

CIF file