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CIF file

# This CIF file was created by TO_anneal version 1.014

data_65_4_130456_bgbmin.cif
# energy = 0.005026
#FD = 21.95 T-atoms/1000 Angstroms^3

_cell_length_a           12.8627
_cell_length_b           12.8710
_cell_length_c           17.6143
_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 0.18804 0.11858 0.08576
O O_11_1 0.16957 0.16067 0.00000
O O_11_2 0.14691 0.00000 0.09219
O O_12_1 0.12397 0.19070 0.14523
O O_12_2 0.18886 0.37737 0.10577
Si Si2 0.11955 0.31317 0.16669
O O_22_1 0.00000 0.35372 0.16438
O O_23_1 0.16765 0.33074 0.25043
Si Si3 0.18700 0.37981 0.33361
O O_33_1 0.14910 0.50000 0.33482
O O_34_1 0.12154 0.31325 0.39544
O O_34_2 0.19047 0.12699 0.35456
Si Si4 0.11840 0.18980 0.41467
O O_44_1 0.16145 0.17064 0.50000
O O_44_2 0.00000 0.14806 0.40866

_iza_sc_Energy_eV_TO2 = 0.005026

_iza_sc_FrameworkDensity = 21.946718

_iza_sc_avgTD10 = 957.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 40 63 92 123 156 198 248 302 359 417 480 553 
1 4 11 23 39 60 87 122 162 202 246 296 353 420 489 556 
1 4 11 23 39 60 87 122 162 202 246 296 353 420 489 556 
1 4 10 22 40 63 92 123 156 198 248 302 359 417 480 553

loop_
_iza_sc_VertexSymbols
4.4.6.6_{2}.6_{2}.8
4.6.6_{2}.8_{4}.6_{3}.8_{3}
4.6.6_{2}.8_{4}.6_{3}.8_{3}
4.4.6.6_{2}.6_{2}.8

#MMJT_TO_anneal_parms 42 12.862739343 12.871010862 17.614254080 0.188041381 0.118580576 0.085761442 0.119545503 0.313168407 0.166685055 0.186998620 0.379810128 0.333612870 0.118404943 0.189797927 0.414666518 0.169573552 0.160673725 0.146914463 0.092190335 0.123968828 0.190698241 0.145225110 0.188857590 0.377365566 0.105767383 0.353719959 0.164376566 0.167649337 0.330735413 0.250431126 0.149096632 0.334815285 0.121537621 0.313250084 0.395438995 0.190470402 0.126988549 0.354564421 0.161445757 0.170637275 0.148059932 0.408658422 0.005026426
# Graph Descriptor
# 65
# 4
# 0 0 0 0 
# 11
# 0 20 0
# 0 22 0
# 0 0 1
# 0 3 1
# 1 24 1
# 1 0 2
# 2 23 2
# 2 0 3
# 2 3 3
# 3 21 3
# 3 24 3

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65_4_130456 Dupes Run TOTOPOL

CIF file