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CIF file

# This CIF file was created by TO_anneal version 1.009

data_150_2_5887_bgbmin.cif
# energy = 0.017974
#FD = 21.02 T-atoms/1000 Angstroms^3

_cell_length_a           11.4547
_cell_length_b           11.4547
_cell_length_c           5.0247
_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 0.49734 0.25104 0.44035
O O_11_1 0.58787 0.18019 0.49553
O O_12_1 0.45056 0.23033 0.13183
O O_12_2 0.18677 0.36620 0.36690
Si Si2 0.15989 0.31904 0.05844
O O_22_1 0.22239 0.22239 0.00000
O O_22_2 0.00000 0.23670 0.00000

_iza_sc_Energy_eV_TO2 = 0.017974

_iza_sc_FrameworkDensity = 21.016772

_iza_sc_avgTD10 = 1011.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 44 64 100 122 164 214 264 322 362 432 512 600 
1 4 12 25 42 66 94 131 170 208 258 312 382 447 502 578

loop_
_iza_sc_VertexSymbols
3.6_{2}.6.6.6.6
6.6.6.6.6.6_{2}

#MMJT_TO_anneal_parms 19 11.454744663 5.024742160 0.497340144 0.251040820 0.440354712 0.159888301 0.319038987 0.058436669 0.587865325 0.180194689 0.495525321 0.450558250 0.230330349 0.131831547 0.186769989 0.366200813 0.366895999 0.222389570 0.236702200 0.017974428
# Graph Descriptor
# 150
# 2
# 0 0 
# 5
# 0 2 0
# 0 7 1
# 0 8 1
# 1 7 1
# 1 15 1

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150_2_5887 Dupes Run TOTOPOL

CIF file