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CIF file

# This CIF file was created by TO_anneal version 1.007

data_178a_1_1276_bgbmin.cif
# energy = 1.796880
#FD = 27.61 T-atoms/1000 Angstroms^3

_cell_length_a           12.9509
_cell_length_b           12.9509
_cell_length_c           2.9916
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 61 2 2'
_symmetry_Int_Tables_number 178

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.45881 0.10970 0.63304
O O_11_1 0.35029 0.00000 1.00000
O O_11_2 0.54733 0.09465 0.25000
O O_11_3 0.59719 0.19439 0.75000
O O_11_4 0.41978 0.20989 0.58333

_iza_sc_Energy_eV_TO2 = 1.796880

_iza_sc_FrameworkDensity = 27.614673

_iza_sc_avgTD10 = 1370.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 48 77 118 176 242 300 366 455 550 645 742 851

loop_
_iza_sc_VertexSymbols
6.6_{3}.6_{2}.6_{3}.6_{3}.8

#MMJT_TO_anneal_parms 9 12.950940485 2.991631504 0.458808061 0.109695819 0.633040089 0.350287209 0.094650196 0.194389352 0.209890396 1.796879828
# Graph Descriptor
# 178
# 1
# 0 
# 4
# 0 23 0
# 0 32 0
# 0 33 0
# 0 35 0

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178a_1_1276 Dupes Run TOTOPOL

CIF file