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CIF file

# This CIF file was created by TO_anneal version 1.009

data_11_2_14234_bgbmin.cif
# energy = 0.018169
#FD = 17.95 T-atoms/1000 Angstroms^3

_cell_length_a           10.4887
_cell_length_b           8.7554
_cell_length_c           7.1444
_cell_angle_alpha        90.0000
_cell_angle_beta         137.2232
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20796 0.06562 0.18315
O O_11_1 1.00000 0.00000 1.00000
O O_11_2 0.20081 0.25000 0.16679
O O_12_1 0.34837 0.01185 0.49993
O O_12_2 0.71760 0.00047 0.93515
Si Si2 0.52453 0.06573 0.81660
O O_22_1 0.50000 0.00000 1.00000
O O_22_2 0.53303 0.25000 0.83263

_iza_sc_Energy_eV_TO2 = 0.018169

_iza_sc_FrameworkDensity = 17.954070

_iza_sc_avgTD10 = 864.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497 
1 4 10 21 37 57 81 109 142 180 222 268 318 373 433 497

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{3}
4.6.4.6.6.8_{3}

#MMJT_TO_anneal_parms 20 10.488705947 8.755388053 7.144428521 2.394996026 0.207959230 0.065620689 0.183145805 0.524532802 0.065731600 0.816596396 0.200809864 0.166785859 0.348369896 0.011847704 0.499933654 0.717596822 0.000469448 0.935151952 0.533027734 0.832628313 0.018169124
# Graph Descriptor
# 11
# 2
# 0 0 
# 6
# 0 9 0
# 0 18 0
# 0 0 1
# 0 13 1
# 1 14 1
# 1 18 1

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11_2_14234 Dupes Run TOTOPOL

CIF file