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CIF file

# This CIF file was created by TO_anneal version 1.011

data_194_4_48248_bgbmin.cif
# energy = 0.753691
#FD = 21.14 T-atoms/1000 Angstroms^3

_cell_length_a           13.0358
_cell_length_b           13.0358
_cell_length_c           30.8548
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m m c'
_symmetry_Int_Tables_number 194

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25152 0.23596 0.03932
O O_11_1 0.18160 0.18160 0.00000
O O_11_2 0.13470 0.26939 0.04569
O O_11_3 0.21678 0.10839 0.06005
O O_12_1 0.29112 0.39159 -0.01284
Si Si2 0.32504 0.43077 0.04283
O O_22_1 0.46171 0.53829 0.04330
O O_22_2 0.24472 0.48944 0.05940
O O_23_1 0.32330 0.33450 0.08445
Si Si3 0.24964 0.25029 0.12956
O O_33_1 0.11224 0.22448 0.12999
O O_33_2 0.25112 0.12556 0.13739
O O_34_1 0.31889 0.32886 0.17072
Si Si4 0.42801 0.33583 0.19873
O O_44_1 0.40618 0.34370 0.25000
O O_44_2 0.54806 0.45194 0.18447
O O_44_3 0.44300 0.22150 0.19018

_iza_sc_Energy_eV_TO2 = 0.753691

_iza_sc_FrameworkDensity = 21.141745

_iza_sc_avgTD10 = 762.250

loop_
_iza_sc_CoordinationSequence
1 4 9 17 30 50 75 100 126 157 194 235 278 326 381 441 
1 4 10 20 33 49 68 92 124 161 199 238 282 332 384 437 
1 4 10 20 33 50 72 97 125 157 195 240 287 333 380 433 
1 4 9 17 30 49 72 97 126 160 196 233 275 326 384 443

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.8
4.6.4.8.6.6
4.4.6.6.6.8
4.4.4.6.6.8

#MMJT_TO_anneal_parms 42 13.035824105 30.854804334 0.251522594 0.235955370 0.039319967 0.325037739 0.430769728 0.042829622 0.249639152 0.250293904 0.129556432 0.428012811 0.335833639 0.198729786 0.181599133 0.269393289 0.045686443 0.108388379 0.060047866 0.291119684 0.391594815 -0.012843609 0.538287697 0.043302533 0.489436840 0.059403009 0.323296356 0.334495378 0.084454448 0.224477890 0.129992419 0.125561537 0.137387495 0.318892897 0.328862347 0.170715881 0.406178213 0.343702291 0.451936919 0.184466072 0.221497726 0.190177489 0.753691114
# Graph Descriptor
# 194
# 4
# 0 0 0 0 
# 13
# 0 7 0
# 0 35 0
# 0 37 0
# 0 7 1
# 1 34 1
# 1 35 1
# 1 0 2
# 2 35 2
# 2 37 2
# 2 0 3
# 3 26 3
# 3 34 3
# 3 37 3

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194_4_48248 Dupes Run TOTOPOL

CIF file