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CIF file

# This CIF file was created by TO_anneal version 1.007

data_179a_1_1020_bgbmin.cif
# energy = 2.929215
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.6976
_cell_length_b           5.6976
_cell_length_c           12.8051
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 65 2 2'
_symmetry_Int_Tables_number 179

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.34131 0.00001 0.63112
O O_11_1 0.47080 0.00000 0.50000
O O_11_2 0.06780 0.00000 0.50000
O O_11_3 0.57006 0.28503 0.41667
O O_11_4 0.51655 0.03309 0.75000

_iza_sc_Energy_eV_TO2 = 2.929215

_iza_sc_FrameworkDensity = 33.333255

_iza_sc_avgTD10 = 1323.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 48 76 116 166 220 288 370 446 528 626 730 851

loop_
_iza_sc_VertexSymbols
4.8_{3}.4.8_{3}.8_{2}.8_{8}

#MMJT_TO_anneal_parms 9 5.697640630 12.805094358 0.341306583 0.000013048 0.631116112 0.470804447 0.067797186 0.285031089 0.033091584 2.929215293
# Graph Descriptor
# 179
# 1
# 0 
# 4
# 0 22 0
# 0 25 0
# 0 27 0
# 0 33 0

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179a_1_1020 Dupes Run TOTOPOL

CIF file