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CIF file

# This CIF file was created by TO_anneal version 1.009

data_10_2_474_bgbmin.cif
# energy = 0.226003
#FD = 25.49 T-atoms/1000 Angstroms^3

_cell_length_a           5.4419
_cell_length_b           7.7625
_cell_length_c           7.4307
_cell_angle_alpha        90.0000
_cell_angle_beta         89.5943
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25200 0.19341 0.00001
O O_11_1 0.00000 0.30218 1.00000
O O_11_2 0.50000 0.30610 1.00000
O O_11_3 0.25358 0.00000 0.09380
O O_12_1 0.25327 0.16945 0.78362
Si Si2 0.24710 0.30548 0.61738
O O_22_1 0.00000 0.27068 0.50000
O O_22_2 0.50000 0.28386 0.50000
O O_22_3 0.23533 0.50000 0.69738

_iza_sc_Energy_eV_TO2 = 0.226003

_iza_sc_FrameworkDensity = 25.487247

_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 5.441874166 7.762518321 7.430650156 1.563715996 0.252004595 0.193414072 0.000011701 0.247096875 0.305481261 0.617383344 0.302182806 0.306104109 0.253577142 0.093798339 0.253266176 0.169453249 0.783623152 0.270680159 0.283861078 0.235330795 0.697379310 0.226003066
# Graph Descriptor
# 10
# 2
# 0 0 
# 7
# 0 3 0
# 0 6 0
# 0 21 0
# 0 2 1
# 1 4 1
# 1 7 1
# 1 24 1

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10_2_474 Dupes Run TOTOPOL

CIF file