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CIF file

# This CIF file was created by TO_anneal version 1.007

data_16_1_1_bgbmin.cif
# energy = 3.420569
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           3.6364
_cell_length_b           5.7511
_cell_length_c           5.7379
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2 2 2'
_symmetry_Int_Tables_number 16

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14617 0.29602 0.29629
O O_11_1 0.00000 0.00000 0.27235
O O_11_2 0.50000 0.50000 0.22541
O O_11_3 0.00000 0.27183 1.00000
O O_11_4 0.50000 0.22551 0.50000

_iza_sc_Energy_eV_TO2 = 3.420569

_iza_sc_FrameworkDensity = 33.333322

_iza_sc_avgTD10 = 1127.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 44 72 104 144 188 240 296 360 428 504 584 672

loop_
_iza_sc_VertexSymbols
4.4.8_{4}.8_{4}.8_{8}.8_{8}

#MMJT_TO_anneal_parms 10 3.636431335 5.751079616 5.737948153 0.146171628 0.296019813 0.296294091 0.272354412 0.225411355 0.271834372 0.225513260 3.420569040
# Graph Descriptor
# 16
# 1
# 0 
# 4
# 0 3 0
# 0 12 0
# 0 15 0
# 0 19 0

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16_1_1 Dupes Run TOTOPOL

CIF file