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CIF file

# This CIF file was created by TO_anneal version 1.009

data_113_2_819_bgbmin.cif
# energy = 0.958997
#FD = 28.26 T-atoms/1000 Angstroms^3

_cell_length_a           11.0080
_cell_length_b           11.0080
_cell_length_c           4.6728
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 21 m'
_symmetry_Int_Tables_number 113

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18725 0.13076 1.00000
O O_11_1 0.31343 0.18657 0.99660
O O_12_1 0.10565 0.22977 0.20775
O O_12_2 0.17312 0.08897 0.67741
O O_12_3 0.22100 0.02193 0.23756
Si Si2 0.00000 0.27856 0.44160
O O_22_1 0.41605 0.08395 0.58942

_iza_sc_Energy_eV_TO2 = 0.958997

_iza_sc_FrameworkDensity = 28.256639

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8
4.6.4.6.6.8

#MMJT_TO_anneal_parms 21 11.008039645 4.672824859 0.187247016 0.130764405 0.999999915 0.000000572 0.278559192 0.441601853 0.186565774 0.996595463 0.105650594 0.229768573 0.207754256 0.173124310 0.088966188 0.677409990 0.221000111 0.021929834 0.237562103 0.083945054 0.589415522 0.958996911
# Graph Descriptor
# 113
# 2
# 0 0 
# 5
# 0 36 0
# 0 1 1
# 0 13 1
# 0 14 1
# 1 42 1

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113_2_819 Dupes Run TOTOPOL

CIF file