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CIF file

# This CIF file was created by TO_anneal version 1.011

data_194_4_54106_bgbmin.cif
# energy = 0.004799
#FD = 13.56 T-atoms/1000 Angstroms^3

_cell_length_a           17.2760
_cell_length_b           17.2760
_cell_length_c           27.3900
_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 0.24557 0.30957 0.04319
O O_11_1 0.24537 0.24537 0.00000
O O_11_2 0.14450 0.28900 0.05275
O O_12_1 0.28431 0.29016 0.09283
O O_13_1 0.30851 0.41319 0.02793
Si Si2 0.36368 0.26942 0.10602
O O_22_1 0.32541 0.16270 0.10336
O O_23_1 0.44402 0.31983 0.06737
O O_24_1 0.40091 0.30517 0.16053
Si Si3 0.48750 0.33072 0.01389
O O_33_1 0.56734 0.43266 0.00690
O O_33_2 0.52694 0.26347 0.00863
Si Si4 0.48928 0.33439 0.19357
O O_44_1 0.46666 0.34279 0.25000
O O_44_2 0.56981 0.43019 0.17490
O O_44_3 0.51976 0.25988 0.18883

_iza_sc_Energy_eV_TO2 = 0.004799

_iza_sc_FrameworkDensity = 13.560043

_iza_sc_avgTD10 = 617.250

loop_
_iza_sc_CoordinationSequence
1 4 9 17 28 41 56 75 100 127 157 195 233 270 314 361 
1 4 9 17 27 39 55 75 100 127 156 192 230 266 305 350 
1 4 9 16 24 35 53 77 104 130 153 178 213 261 316 369 
1 4 9 16 25 38 58 84 111 135 157 182 215 259 313 369

loop_
_iza_sc_VertexSymbols
4.4.4.12_{6}.6_{2}.8_{4}
4.4.4.8.6.6_{2}
4.6.4.6.4.8_{7}
4.4.4.6.6.12

#MMJT_TO_anneal_parms 41 17.276018072 27.390013029 0.245574983 0.309567555 0.043188973 0.363682160 0.269418548 0.106016165 0.487497491 0.330718689 0.013888708 0.489283141 0.334393298 0.193566009 0.245366144 0.288995374 0.052754194 0.284310512 0.290162755 0.092832450 0.308506919 0.413186021 0.027926818 0.162703071 0.103359106 0.444016635 0.319827886 0.067366240 0.400911026 0.305166594 0.160530923 0.432661220 0.006897575 0.263470202 0.008628674 0.466659035 0.342787937 0.430194665 0.174898893 0.259878075 0.188833878 0.004798955
# Graph Descriptor
# 194
# 4
# 0 0 0 0 
# 12
# 0 7 0
# 0 35 0
# 0 0 1
# 0 7 2
# 1 37 1
# 1 0 2
# 1 0 3
# 2 34 2
# 2 37 2
# 3 26 3
# 3 34 3
# 3 37 3

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194_4_54106 Dupes Run TOTOPOL

CIF file