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CIF file

# This CIF file was created by TO_anneal version 1.014

data_51_3_50651_bgbmin.cif
# energy = 0.004907
#FD = 15.87 T-atoms/1000 Angstroms^3

_cell_length_a           15.6781
_cell_length_b           10.1971
_cell_length_c           7.8839
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m m a'
_symmetry_Int_Tables_number 51

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.05468 0.14859 0.16211
O O_11_1 0.00000 0.19809 1.00000
O O_11_2 0.08785 0.00000 0.13003
O O_12_1 0.13587 0.24565 0.18969
O O_13_1 -0.00479 0.15300 0.33145
Si Si2 0.15482 0.35328 0.33732
O O_22_1 0.14757 0.50000 0.25909
O O_22_2 0.25000 0.33088 0.41266
O O_23_1 0.08458 0.33543 0.48772
Si Si3 0.00000 0.24411 0.50000

_iza_sc_Energy_eV_TO2 = 0.004907

_iza_sc_FrameworkDensity = 15.867773

_iza_sc_avgTD10 = 785.400

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 51 73 98 128 165 203 244 292 340 392 456 
1 4 9 18 32 51 75 101 130 166 203 244 294 342 395 459 
1 4 8 18 32 52 72 98 134 158 206 248 284 342 402 446

loop_
_iza_sc_VertexSymbols
3.4.6.8.8.10
3.4.6.8.8.10
3.3.6.6.10.10

#MMJT_TO_anneal_parms 26 15.678075494 10.197128054 7.883941440 0.054680441 0.148585343 0.162110813 0.154818098 0.353282530 0.337320271 0.244107713 0.198085865 0.087852595 0.130034851 0.135866232 0.245654525 0.189691738 -0.004786585 0.152997154 0.331454482 0.147573383 0.259091676 0.330881119 0.412661487 0.084575287 0.335425433 0.487716822 0.004906858
# Graph Descriptor
# 51
# 3
# 0 0 4 
# 7
# 0 9 0
# 0 18 0
# 0 0 1
# 0 0 2
# 1 21 1
# 1 24 1
# 1 0 2

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51_3_50651 Dupes Run TOTOPOL

CIF file