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CIF file

# This CIF file was created by TO_anneal version 1.014

data_191_5_82944_bgbmin.cif
# energy = 0.999999
#FD = 20.13 T-atoms/1000 Angstroms^3

_cell_length_a           30.5855
_cell_length_b           30.5855
_cell_length_c           6.6241
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6/m m m'
_symmetry_Int_Tables_number 191

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.32103 0.06094 0.24307
O O_11_1 0.29804 0.06620 0.00000
O O_11_2 0.30658 0.06949 0.50000
O O_11_3 0.30449 0.00000 0.24014
O O_12_1 0.38493 0.10536 0.21278
Si Si2 0.43417 0.16749 0.26690
O O_22_1 0.42829 0.16919 0.50000
O O_22_2 0.42128 0.21064 0.19380
O O_23_1 0.49968 0.18927 0.22311
Si Si3 0.52035 0.14865 0.22904
O O_33_1 0.52116 0.13261 0.00000
O O_33_2 0.58106 0.16212 0.30055
O O_34_1 0.46637 0.10429 0.31998
Si Si4 0.42762 0.05320 0.22560
O O_44_1 0.42058 0.05963 0.00000
O O_44_2 0.38408 0.00000 0.31760
O O_45_1 0.46949 0.04796 0.26736
Si Si5 0.48718 0.05620 0.50000
O O_55_1 0.46211 0.00000 0.50000
O O_55_2 0.54208 0.08415 0.50000

_iza_sc_Energy_eV_TO2 = 0.999999

_iza_sc_FrameworkDensity = 20.125144

_iza_sc_avgTD10 = 796.778

loop_
_iza_sc_CoordinationSequence
1 4 9 18 34 57 85 116 149 186 229 277 331 395 466 535 
1 4 10 22 39 58 80 106 139 179 222 274 338 403 467 539 
1 4 10 21 34 49 72 98 125 161 205 253 306 368 440 514 
1 4 9 18 31 44 62 93 127 155 186 226 278 343 413 486 
1 4 9 16 24 36 54 75 108 150 178 204 250 308 373 442

loop_
_iza_sc_VertexSymbols
4.4.4.6.8.0
4.6.4.8_{2}.7.8_{2}
4.7.4.8.6.6
4.4.4.6.8_{2}.8_{3}
4.6.4.6.4.7

#MMJT_TO_anneal_parms 48 30.585475945 6.624050547 0.321027841 0.060935731 0.243070227 0.434170143 0.167493203 0.266900367 0.520346308 0.148651795 0.229044949 0.427615672 0.053195560 0.225600942 0.487176309 0.056204670 0.298036264 0.066198276 0.306576345 0.069488448 0.304487705 0.240143259 0.384934815 0.105358727 0.212777887 0.428289620 0.169189403 0.210639662 0.193798356 0.499675826 0.189271425 0.223110569 0.521156160 0.132607575 0.162121006 0.300549541 0.466373811 0.104286223 0.319975721 0.420582991 0.059627608 0.384079348 0.317602596 0.469485356 0.047960258 0.267355125 0.462109752 0.084151934 0.999999009
# Graph Descriptor
# 191
# 5
# 0 0 0 0 15 
# 15
# 0 33 0
# 0 34 0
# 0 49 0
# 0 0 1
# 1 34 1
# 1 47 1
# 1 0 2
# 2 33 2
# 2 46 2
# 2 0 3
# 3 33 3
# 3 49 3
# 3 0 4
# 4 12 4
# 4 22 4

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191_5_82944 Dupes Run TOTOPOL

CIF file