Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_10_2_282_bgbmin.cif
# energy = 0.563276
#FD = 30.43 T-atoms/1000 Angstroms^3

_cell_length_a           5.5499
_cell_length_b           10.9461
_cell_length_c           4.3297
_cell_angle_alpha        90.0000
_cell_angle_beta         91.8077
_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 0.19383 0.13315 0.27943
O O_11_1 0.00000 0.14501 1.00000
O O_11_2 0.00000 0.10811 0.50000
O O_11_3 0.34202 0.00000 0.27849
O O_12_1 0.26720 0.25832 0.49490
Si Si2 0.25020 0.36668 0.78600
O O_22_1 0.00000 0.36963 1.00000
O O_22_2 0.50000 0.35523 1.00000
O O_22_3 0.26009 0.50000 0.62170

_iza_sc_Energy_eV_TO2 = 0.563276

_iza_sc_FrameworkDensity = 30.430306

_iza_sc_avgTD10 = 1242.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 44 76 115 158 208 267 330 400 479 562 653 754 
1 4 10 23 47 80 118 160 209 267 330 400 480 564 654 754

loop_
_iza_sc_VertexSymbols
4.6.4.8.6.8_{3}
4.6.4.8.8_{2}.10_{3}

#MMJT_TO_anneal_parms 21 5.549900246 10.946075588 4.329684404 1.602347490 0.193826791 0.133150968 0.279426321 0.250196474 0.366677494 0.785997352 0.145009435 0.108105747 0.342023587 0.278489005 0.267204387 0.258320461 0.494903890 0.369629856 0.355234289 0.260091926 0.621696309 0.563275721
# Graph Descriptor
# 10
# 2
# 0 0 
# 7
# 0 3 0
# 0 4 0
# 0 21 0
# 0 0 1
# 1 5 1
# 1 8 1
# 1 24 1

Viewer

10_2_282 Dupes Run TOTOPOL

CIF file