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CIF file

# This CIF file was created by TO_anneal version 1.009

data_145_2_6376_bgbmin.cif
# energy = 0.532934
#FD = 25.67 T-atoms/1000 Angstroms^3

_cell_length_a           6.5145
_cell_length_b           6.5145
_cell_length_c           6.3594
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 32'
_symmetry_Int_Tables_number 145

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20488 0.00000 0.00000
O O_11_1 0.00001 0.91187 0.16403
O O_12_1 0.13943 0.71767 0.00000
O O_12_2 0.41597 0.14950 0.15940
Si Si2 0.88049 0.46171 0.00000
O O_22_1 0.83140 0.32916 0.23310

_iza_sc_Energy_eV_TO2 = 0.532934

_iza_sc_FrameworkDensity = 25.671117

_iza_sc_avgTD10 = 1089.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 44 72 104 138 178 228 282 340 402 472 550 632 
1 4 12 26 44 72 104 138 178 228 282 340 402 472 550 632

loop_
_iza_sc_VertexSymbols
5.5.5.5.5.8_{4}
5.5.5.5.5.8_{4}

#MMJT_TO_anneal_parms 19 6.514465569 6.359431212 0.204883534 0.000000060 0.880487460 0.461705815 0.000000032 0.000011276 0.911872171 0.164031887 0.139431924 0.717671439 0.000000028 0.415969723 0.149499662 0.159401205 0.831400367 0.329157602 0.233099933 0.532934389
# Graph Descriptor
# 145
# 2
# 0 0 
# 4
# 0 9 0
# 0 8 1
# 0 23 1
# 1 12 1

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145_2_6376 Dupes Run TOTOPOL

CIF file