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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_625383_bgbmin.cif
# energy = 0.664471
#FD = 32.38 T-atoms/1000 Angstroms^3

_cell_length_a           15.1037
_cell_length_b           5.5276
_cell_length_c           4.5102
_cell_angle_alpha        120.8226
_cell_angle_beta         92.5957
_cell_angle_gamma        140.3042
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12617 0.55578 0.65597
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.31187 0.92785 0.13710
O O_12_2 0.27271 0.26883 0.02828
O O_12_3 -0.06709 0.10690 1.57298
Si Si2 0.33275 0.65195 0.00149
O O_22_1 0.50000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.664471

_iza_sc_FrameworkDensity = 32.376665

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 21 15.103652811 5.527584674 4.510153563 2.108752293 1.616100284 2.448770438 0.126174986 0.555777576 0.655966152 0.332754702 0.651947740 0.001494733 0.311869539 0.927849745 0.137097457 0.272710436 0.268829592 0.028281732 -0.067091878 0.106903516 1.572980149 0.664471471
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 1 1
# 0 4 1
# 0 9 1
# 1 24 1

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2_2_625383 Dupes Run TOTOPOL

CIF file