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CIF file

# This CIF file was created by TO_anneal version 1.009

data_164_2_601_bgbmin.cif
# energy = 0.500082
#FD = 24.94 T-atoms/1000 Angstroms^3

_cell_length_a           9.9623
_cell_length_b           9.9623
_cell_length_c           11.1943
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3 m 1'
_symmetry_Int_Tables_number 164

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33572 0.00000 0.12676
O O_11_1 0.25670 0.00000 1.00000
O O_11_2 0.40142 0.20071 0.86793
O O_11_3 0.51377 0.02755 0.11978
O O_12_1 0.28183 0.01789 0.25742
Si Si2 0.38041 0.06038 0.38028
O O_22_1 0.27510 0.00000 0.50000
O O_22_2 0.50000 0.00000 0.37467
O O_22_3 0.48547 0.24274 0.38939

_iza_sc_Energy_eV_TO2 = 0.500082

_iza_sc_FrameworkDensity = 24.944170

_iza_sc_avgTD10 = 817.000

loop_
_iza_sc_CoordinationSequence
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
4.6.4.6.6.6

#MMJT_TO_anneal_parms 21 9.962262997 11.194263920 0.335722240 0.000000298 0.126756252 0.380414521 0.060378901 0.380277814 0.256697709 0.200710568 0.867926353 0.027547022 0.119782243 0.281828027 0.017890092 0.257418343 0.275099052 0.000004056 0.374674295 0.242736354 0.389389306 0.500081789
# Graph Descriptor
# 164
# 2
# 0 0 
# 7
# 0 18 0
# 0 36 0
# 0 45 0
# 0 0 1
# 1 19 1
# 1 45 1
# 1 48 1

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164_2_601 Dupes Run TOTOPOL

CIF file