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CIF file

# This CIF file was created by TO_anneal version 1.009

data_194_3_1952_bgbmin.cif
# energy = 0.014027
#FD = 17.71 T-atoms/1000 Angstroms^3

_cell_length_a           12.2972
_cell_length_b           12.2972
_cell_length_c           25.8648
_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 0.33763 0.41843 0.04893
O O_11_1 0.33454 0.33454 0.00000
O O_11_2 0.43416 0.56584 0.03723
O O_11_3 0.19819 0.39638 0.05917
O O_12_1 0.38377 0.37627 0.09942
Si Si2 0.41723 0.33871 0.15433
O O_22_1 0.56203 0.43797 0.16903
O O_22_2 0.39804 0.19902 0.15026
O O_23_1 0.32488 0.34111 0.19871
Si Si3 0.25674 0.25927 0.25000
O O_33_1 0.10987 0.21973 0.25000
O O_33_2 0.26809 0.13405 0.25000

_iza_sc_Energy_eV_TO2 = 0.014027

_iza_sc_FrameworkDensity = 17.713402

_iza_sc_avgTD10 = 815.400

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 53 76 103 135 170 210 254 301 353 408 470 
1 4 10 20 34 54 78 104 134 168 209 254 301 353 408 469 
1 4 10 20 34 52 74 102 136 172 208 248 296 350 408 468

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6
4.4.6.6.6.6
4.6.4.6.6.6

#MMJT_TO_anneal_parms 27 12.297162789 25.864780779 0.337632316 0.418427721 0.048933961 0.417231942 0.338712901 0.154330951 0.256738964 0.259270243 0.334541151 0.565836042 0.037229417 0.396383973 0.059167227 0.383769931 0.376266875 0.099416118 0.437973383 0.169030298 0.199018831 0.150260230 0.324883649 0.341111910 0.198711653 0.219734372 0.134046362 0.014026555
# Graph Descriptor
# 194
# 3
# 0 0 10 
# 9
# 0 7 0
# 0 34 0
# 0 35 0
# 0 0 1
# 1 34 1
# 1 37 1
# 1 0 2
# 2 16 2
# 2 18 2

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194_3_1952 Dupes Run TOTOPOL

CIF file