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CIF file

# This CIF file was created by TO_anneal version 1.014

data_55_3_39493_bgbmin.cif
# energy = 0.018126
#FD = 21.31 T-atoms/1000 Angstroms^3

_cell_length_a           11.5784
_cell_length_b           11.5951
_cell_length_c           8.3870
_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 0.10713 0.08639 0.17469
O O_11_1 0.50000 0.50000 0.15813
O O_11_2 0.16260 0.10915 0.00000
O O_12_1 0.20208 0.02554 0.28985
O O_13_1 0.05840 0.20666 0.24728
Si Si2 0.33965 0.01225 0.32000
O O_22_1 0.36194 -0.03359 0.50000
O O_23_1 0.39566 0.13839 0.29938
O O_23_2 0.60077 0.07590 0.19261
Si Si3 0.50000 0.17428 0.18350
O O_33_1 0.45603 0.18874 0.00000

_iza_sc_Energy_eV_TO2 = 0.018126

_iza_sc_FrameworkDensity = 21.314980

_iza_sc_avgTD10 = 955.333

loop_
_iza_sc_CoordinationSequence
1 4 10 23 41 63 90 118 155 204 250 292 347 421 488 545 
1 4 11 23 39 61 90 125 158 194 244 305 359 405 476 562 
1 4 10 21 40 65 88 117 159 206 246 289 352 423 489 545

loop_
_iza_sc_VertexSymbols
4.7.4.7.6_{2}.7
4.8_{3}.6.6_{2}.6.6_{2}
4.4.6_{3}.7.6_{3}.7

#MMJT_TO_anneal_parms 31 11.578412426 11.595065647 8.386950465 0.107128827 0.086389804 0.174685735 0.339647184 0.012246224 0.319996558 0.499999824 0.174277047 0.183495292 0.158134187 0.162597611 0.109146127 0.202078448 0.025540240 0.289853183 0.058396642 0.206660771 0.247278979 0.361935840 -0.033591983 0.395659131 0.138385721 0.299376685 0.600767529 0.075898578 0.192605285 0.456033365 0.188736026 0.018126450
# Graph Descriptor
# 55
# 3
# 0 0 0 
# 8
# 0 1 0
# 0 21 0
# 0 0 1
# 0 24 2
# 1 22 1
# 1 0 2
# 1 3 2
# 2 21 2

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55_3_39493 Dupes Run TOTOPOL

CIF file