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CIF file

# This CIF file was created by TO_anneal version 1.007

data_95a_1_256_bgbmin.cif
# energy = 1.612895
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.0700
_cell_length_b           5.0700
_cell_length_c           9.3367
_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 0.29625 0.23253 0.93950
O O_11_1 0.50000 0.25255 0.21691
O O_11_2 0.10401 0.00000 0.25000
O O_11_3 0.50000 0.02512 1.00000

_iza_sc_Energy_eV_TO2 = 1.612895

_iza_sc_FrameworkDensity = 33.333065

_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 10 5.070039231 9.336671911 0.296248145 0.232534985 0.939500984 0.499999993 0.252547986 0.216911153 0.104009606 0.025120361 1.612894547
# Graph Descriptor
# 95
# 1
# 0 
# 3
# 0 12 0
# 0 19 0
# 0 22 0

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95a_1_256 Dupes Run TOTOPOL

CIF file