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CIF file

# This CIF file was created by TO_anneal version 1.009

data_150_2_10834_bgbmin.cif
# energy = 0.013939
#FD = 17.35 T-atoms/1000 Angstroms^3

_cell_length_a           12.4475
_cell_length_b           12.4475
_cell_length_c           5.1541
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 3 2 1'
_symmetry_Int_Tables_number 150

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33853 0.42161 0.26078
O O_11_1 0.38268 0.38268 0.00000
O O_11_2 0.33612 0.33612 0.50000
O O_12_1 0.20136 0.40126 0.21720
O O_12_2 0.13128 0.56499 0.32410
Si Si2 0.08351 0.42045 0.26065
O O_22_1 0.00000 0.38005 0.00000
O O_22_2 0.00000 0.33502 0.50000

_iza_sc_Energy_eV_TO2 = 0.013939

_iza_sc_FrameworkDensity = 17.351291

_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 18 12.447540225 5.154087067 0.338533969 0.421610064 0.260775658 0.083511189 0.420449512 0.260652591 0.382682229 0.336119064 0.201361397 0.401261392 0.217203370 0.131282017 0.564994233 0.324096261 0.380050900 0.335023509 0.013938566
# Graph Descriptor
# 150
# 2
# 0 0 
# 6
# 0 7 0
# 0 8 0
# 0 0 1
# 0 3 1
# 1 15 1
# 1 16 1

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150_2_10834 Dupes Run TOTOPOL

CIF file