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CIF file

# This CIF file was created by TO_anneal version 1.009

data_152_2_93775_bgbmin.cif
# energy = 0.529337
#FD = 27.53 T-atoms/1000 Angstroms^3

_cell_length_a           6.6254
_cell_length_b           6.6254
_cell_length_c           11.4668
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 31 2 1'
_symmetry_Int_Tables_number 152

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.39146 0.25029 0.86964
O O_11_1 0.27771 0.27771 1.00000
O O_11_2 0.38695 0.00000 0.83333
O O_12_1 0.50266 0.09571 0.14339
O O_12_2 0.20866 0.20688 0.22297
Si Si2 0.25352 0.00113 0.20770
O O_22_1 0.33578 0.00000 0.33333
O O_22_2 0.23756 0.23756 0.50000

_iza_sc_Energy_eV_TO2 = 0.529337

_iza_sc_FrameworkDensity = 27.528296

_iza_sc_avgTD10 = 1065.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 41 64 95 137 177 227 288 352 427 510 594 677 
1 4 10 21 41 64 95 137 177 227 288 352 427 510 594 677

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8.6_{2}.8
4.4.6_{2}.8.6_{2}.8

#MMJT_TO_anneal_parms 18 6.625429050 11.466827436 0.391460253 0.250286251 0.869642257 0.253515875 0.001134759 0.207696658 0.277706518 0.386954438 0.502655546 0.095707931 0.143390250 0.208661092 0.206880934 0.222965603 0.335775135 0.237556755 0.529336503
# Graph Descriptor
# 152
# 2
# 0 0 
# 6
# 0 13 0
# 0 15 0
# 0 9 1
# 0 12 1
# 1 14 1
# 1 16 1

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152_2_93775 Dupes Run TOTOPOL

CIF file