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CIF file

# This CIF file was created by TO_anneal version 1.009

data_122_2_68659_bgbmin.cif
# energy = 0.025140
#FD = 19.15 T-atoms/1000 Angstroms^3

_cell_length_a           7.8252
_cell_length_b           7.8252
_cell_length_c           27.2909
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 2 d'
_symmetry_Int_Tables_number 122

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.49944 0.29544 0.06739
O O_11_1 0.50000 0.50000 0.05984
O O_11_2 0.48316 0.25000 0.12500
O O_12_1 0.32431 0.78384 0.04631
O O_12_2 0.33829 0.21474 0.03901
Si Si2 0.18786 0.80685 0.00202
O O_22_1 0.00562 0.21020 0.02285

_iza_sc_Energy_eV_TO2 = 0.025140

_iza_sc_FrameworkDensity = 19.148884

_iza_sc_avgTD10 = 1052.000

loop_
_iza_sc_CoordinationSequence
1 4 12 24 42 68 97 133 180 221 277 334 394 465 543 619 
1 4 11 23 42 66 94 133 173 218 280 328 393 467 530 620

loop_
_iza_sc_VertexSymbols
5.6.5.6.5.6_{2}
4.5_{2}.6_{2}.6_{2}.8.8

#MMJT_TO_anneal_parms 19 7.825175709 27.290928610 0.499441669 0.295444007 0.067391691 0.187855682 0.806849677 0.002019739 0.059843968 0.483161557 0.324314835 0.783839801 0.046307428 0.338292816 0.214739209 0.039005427 0.005617043 0.210201154 0.022848200 0.025139935
# Graph Descriptor
# 122
# 2
# 0 0 
# 5
# 0 7 0
# 0 21 0
# 0 7 1
# 0 15 1
# 1 12 1

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122_2_68659 Dupes Run TOTOPOL

CIF file