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CIF file

# This CIF file was created by TO_anneal version 1.014

data_53_3_552136_bgbmin.cif
# energy = 0.871996
#FD = 31.20 T-atoms/1000 Angstroms^3

_cell_length_a           10.6125
_cell_length_b           4.4918
_cell_length_c           13.4473
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m n a'
_symmetry_Int_Tables_number 53

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.13891 0.22945 0.09172
O O_11_1 0.18493 1.00000 0.00000
O O_11_2 0.00000 0.34140 0.07266
O O_12_1 0.23108 0.51689 0.13002
O O_13_1 0.13086 0.03452 0.18814
Si Si2 0.37249 0.40609 0.11793
O O_22_1 0.38153 0.50000 0.00000
O O_22_2 0.50000 0.55451 0.17352
O O_23_1 0.33812 0.06720 0.16286
Si Si3 0.25000 0.90853 0.25000

_iza_sc_Energy_eV_TO2 = 0.871996

_iza_sc_FrameworkDensity = 31.199907

_iza_sc_avgTD10 = 773.400

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 51 74 98 126 163 199 237 288 335 383 449 
1 4 9 18 32 51 74 98 126 163 199 237 288 335 383 449 
1 4 8 18 32 52 70 98 132 152 200 242 286 324 404 422

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 25 10.612506174 4.491848813 13.447254152 0.138913022 0.229449182 0.091723279 0.372492525 0.406089234 0.117928543 0.908528586 0.184926161 0.341398313 0.072661061 0.231081749 0.516892270 0.130019136 0.130855815 0.034521621 0.188136788 0.381533601 0.554506523 0.173523264 0.338115003 0.067197769 0.162863557 0.871995633
# Graph Descriptor
# 53
# 3
# 0 0 1 
# 7
# 0 6 0
# 0 21 0
# 0 0 1
# 0 2 2
# 1 7 1
# 1 24 1
# 1 2 2

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53_3_552136 Dupes Run TOTOPOL

CIF file