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CIF file

# This CIF file was created by TO_anneal version 1.007

data_95a_1_1277_bgbmin.cif
# energy = 3.196186
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           4.6443
_cell_length_b           4.6443
_cell_length_c           11.1268
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 43 2 2'
_symmetry_Int_Tables_number 95

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33904 0.22973 0.86231
O O_11_1 0.50000 0.25797 1.00000
O O_11_2 0.50000 0.24845 0.50000
O O_11_3 0.08429 0.08429 0.62500
O O_11_4 0.29127 0.29127 0.12500

_iza_sc_Energy_eV_TO2 = 3.196186

_iza_sc_FrameworkDensity = 33.333327

_iza_sc_avgTD10 = 1159.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 48 74 108 148 192 246 304 366 440 516 596 690

loop_
_iza_sc_VertexSymbols
4.8_{6}.4.8_{6}.8_{6}.8_{6}

#MMJT_TO_anneal_parms 9 4.644296781 11.126828568 0.339038490 0.229732493 0.862314521 0.257970203 0.248446775 0.084287989 0.291274452 3.196185870
# Graph Descriptor
# 95
# 1
# 0 
# 4
# 0 22 0
# 0 26 0
# 0 30 0
# 0 32 0

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95a_1_1277 Dupes Run TOTOPOL

CIF file