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CIF file

# This CIF file was created by TO_anneal version 1.014

data_119_3_7575_bgbmin.cif
# energy = 0.193093
#FD = 20.17 T-atoms/1000 Angstroms^3

_cell_length_a           11.7907
_cell_length_b           11.7907
_cell_length_c           14.2646
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 m 2'
_symmetry_Int_Tables_number 119

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12751 0.13102 0.10249
O O_11_1 0.10941 0.00000 0.09009
O O_11_2 0.00000 0.18378 0.13078
O O_11_3 0.17120 0.17120 0.00000
O O_13_1 0.23510 0.14296 0.18033
Si Si2 0.37247 0.36897 0.10247
O O_22_1 0.39056 0.50000 0.09005
O O_22_2 0.50000 0.31624 0.13075
O O_22_3 0.32875 0.32875 0.00000
O O_23_1 0.26491 0.35705 0.18034
Si Si3 0.25000 0.25000 0.25000

_iza_sc_Energy_eV_TO2 = 0.193093

_iza_sc_FrameworkDensity = 20.170696

_iza_sc_avgTD10 = 787.000

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 12 18 26 52 84 100 118 162 210 248 284 332 398 458

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.6
4.6.4.6.4.6
6.6.6_{2}.6_{2}.12_{8}.12_{8}

#MMJT_TO_anneal_parms 25 11.790686108 14.264644659 0.127510232 0.131022692 0.102494839 0.372472274 0.368967157 0.102473863 0.249998987 0.109413743 0.090093628 0.183775538 0.130775172 0.171204069 0.235103795 0.142959433 0.180329517 0.390562520 0.090052375 0.316238534 0.130746103 0.328746938 0.264905118 0.357045146 0.180336274 0.193092650
# Graph Descriptor
# 119
# 3
# 0 0 14 
# 8
# 0 13 0
# 0 15 0
# 0 17 0
# 0 0 2
# 1 14 1
# 1 16 1
# 1 17 1
# 1 0 2

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119_3_7575 Dupes Run TOTOPOL

CIF file