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CIF file

# This CIF file was created by TO_anneal version 1.011

data_194_4_52688_bgbmin.cif
# energy = 0.005916
#FD = 16.94 T-atoms/1000 Angstroms^3

_cell_length_a           21.4726
_cell_length_b           21.4726
_cell_length_c           14.1930
_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 0.22065 0.30207 0.00463
O O_11_1 0.23559 0.23559 0.00000
O O_11_2 0.13502 0.27005 0.01283
O O_12_1 0.25987 0.35079 0.09610
O O_13_1 0.25046 0.34962 -0.09030
Si Si2 0.33651 0.41165 0.13732
O O_22_1 0.32989 0.41765 0.25000
O O_23_1 0.39752 0.38989 0.11428
O O_24_1 0.35817 0.48838 0.08929
Si Si3 0.41218 0.32395 0.13732
O O_33_1 0.41232 0.31317 0.25000
O O_34_1 0.34155 0.48935 -0.09486
Si Si4 0.33540 0.52358 0.00417
O O_44_1 0.39002 0.60998 0.00255
O O_44_2 0.25335 0.50670 0.01971

_iza_sc_Energy_eV_TO2 = 0.005916

_iza_sc_FrameworkDensity = 16.939311

_iza_sc_avgTD10 = 756.750

loop_
_iza_sc_CoordinationSequence
1 4 9 17 29 47 72 100 127 155 190 233 280 327 376 432 
1 4 9 18 33 54 77 95 114 148 198 251 290 316 354 423 
1 4 9 18 33 54 77 95 114 148 198 251 290 316 354 423 
1 4 11 23 36 49 67 95 131 165 192 222 270 335 397 441

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.6_{2}.4.12
4.4.4.8_{3}.6_{2}.8_{2}
4.4.4.8_{3}.6_{2}.8_{2}
4.6.6_{2}.8_{3}.6_{2}.8_{3}

#MMJT_TO_anneal_parms 40 21.472606044 14.193037066 0.220653165 0.302067523 0.004633891 0.336507334 0.411649336 0.137320881 0.412175114 0.323952998 0.137323790 0.335404607 0.523583737 0.004167729 0.235591694 0.270049762 0.012833093 0.259868570 0.350794783 0.096096200 0.250460664 0.349618885 -0.090299001 0.329886515 0.417646788 0.397521944 0.389892449 0.114278839 0.358169607 0.488380350 0.089286272 0.412321170 0.313171323 0.341547081 0.489349088 -0.094855525 0.609981070 0.002548529 0.506701911 0.019708247 0.005915764
# Graph Descriptor
# 194
# 4
# 0 0 0 0 
# 11
# 0 7 0
# 0 35 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 2
# 1 0 3
# 2 26 2
# 2 7 3
# 3 34 3
# 3 35 3

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194_4_52688 Dupes Run TOTOPOL

CIF file