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CIF file

# This CIF file was created by TO_anneal version 1.007

data_178a_1_971_bgbmin.cif
# energy = 1.707671
#FD = 30.48 T-atoms/1000 Angstroms^3

_cell_length_a           9.1238
_cell_length_b           9.1238
_cell_length_c           5.4613
_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 0.33051 0.00000 0.77086
O O_11_1 0.25471 0.00000 0.50000
O O_11_2 0.23751 0.00000 1.00000
O O_11_3 0.41610 0.20805 0.08333
O O_11_4 0.53091 0.06182 0.75000

_iza_sc_Energy_eV_TO2 = 1.707671

_iza_sc_FrameworkDensity = 30.478979

_iza_sc_avgTD10 = 958.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 57 86 121 162 206 254 309 370 438 510 589

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{7}

#MMJT_TO_anneal_parms 9 9.123822368 5.461306554 0.330511604 0.000000007 0.770860512 0.254709982 0.237512626 0.208049528 0.061815836 1.707671288
# Graph Descriptor
# 178
# 1
# 0 
# 4
# 0 22 0
# 0 23 0
# 0 27 0
# 0 33 0

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178a_1_971 Dupes Run TOTOPOL

CIF file