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CIF file

# This CIF file was created by TO_anneal version 1.014

data_55_3_58340_bgbmin.cif
# energy = 0.008875
#FD = 22.87 T-atoms/1000 Angstroms^3

_cell_length_a           8.7360
_cell_length_b           11.5770
_cell_length_c           10.3766
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P b a m'
_symmetry_Int_Tables_number 55

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.29011 0.40586 0.14287
O O_11_1 0.31082 0.46092 0.00000
O O_12_1 0.11377 0.36683 0.16178
O O_12_2 0.40098 0.29451 0.15651
O O_13_1 0.16486 0.00077 0.25057
Si Si2 0.00367 0.28669 0.24939
O O_23_1 0.10772 0.20810 0.34422
O O_23_2 0.39331 0.13118 0.33481
Si Si3 0.21599 0.09520 0.35676
O O_33_1 0.19687 0.04101 0.50000

_iza_sc_Energy_eV_TO2 = 0.008875

_iza_sc_FrameworkDensity = 22.869032

_iza_sc_avgTD10 = 988.333

loop_
_iza_sc_CoordinationSequence
1 4 11 24 42 65 93 125 163 207 255 308 366 429 498 572 
1 4 10 24 42 64 90 126 166 206 252 306 368 432 496 568 
1 4 11 24 42 65 93 125 163 207 255 308 366 429 498 572

loop_
_iza_sc_VertexSymbols
4.8_{8}.6.6.6.6
4.4.6.6.6.6
4.8_{8}.6.6.6.6

#MMJT_TO_anneal_parms 31 8.735991591 11.576986501 10.376615367 0.290109539 0.405856376 0.142874244 0.003668488 0.286691708 0.249392194 0.215988224 0.095196491 0.356763907 0.310824400 0.460921423 0.113770883 0.366830380 0.161782557 0.400984390 0.294506790 0.156508666 0.164856874 0.000771732 0.250566532 0.107724004 0.208100681 0.344220551 0.393306398 0.131178984 0.334808415 0.196871569 0.041014662 0.008874781
# Graph Descriptor
# 55
# 3
# 0 0 0 
# 7
# 0 21 0
# 0 0 1
# 0 23 1
# 0 25 2
# 1 0 2
# 1 24 2
# 2 22 2

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55_3_58340 Dupes Run TOTOPOL

CIF file