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CIF file

# This CIF file was created by TO_anneal version 1.009

data_194_3_2666_bgbmin.cif
# energy = 0.019347
#FD = 17.85 T-atoms/1000 Angstroms^3

_cell_length_a           12.1149
_cell_length_b           12.1149
_cell_length_c           21.1533
_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 0.33516 0.40453 0.12769
O O_11_1 0.44847 0.55153 0.13138
O O_11_2 0.19977 0.39953 0.13036
O O_12_1 0.34498 0.34162 0.06223
O O_13_1 0.34595 0.32551 0.18723
Si Si2 0.26537 0.26537 0.00000
O O_22_1 0.25066 0.12533 0.00001
Si Si3 0.26181 0.25858 0.25000
O O_33_1 0.13773 0.27546 0.25000
O O_33_2 0.21635 0.10817 0.25000

_iza_sc_Energy_eV_TO2 = 0.019347

_iza_sc_FrameworkDensity = 17.852123

_iza_sc_avgTD10 = 815.500

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 53 76 103 135 170 208 250 299 355 412 469 
1 4 10 20 34 54 78 104 134 168 210 256 302 352 406 470 
1 4 10 20 34 54 78 104 134 168 210 256 302 352 406 470

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 22 12.114927028 21.153348264 0.335156469 0.404533061 0.127691345 0.265367455 0.261807647 0.258583470 0.551529667 0.131376554 0.399534221 0.130359037 0.344980624 0.341620045 0.062228951 0.345945904 0.325513570 0.187225377 0.125327618 0.000008908 0.275459844 0.108173682 0.019347103
# Graph Descriptor
# 194
# 3
# 0 4 10 
# 7
# 0 34 0
# 0 35 0
# 0 0 1
# 0 0 2
# 1 22 1
# 2 16 2
# 2 18 2

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194_3_2666 Dupes Run TOTOPOL

CIF file