Viewer

CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_651104_bgbmin.cif
# energy = 0.019340
#FD = 21.12 T-atoms/1000 Angstroms^3

_cell_length_a           18.1549
_cell_length_b           4.8405
_cell_length_c           7.0003
_cell_angle_alpha        69.1886
_cell_angle_beta         159.6266
_cell_angle_gamma        116.0138
_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 0.24134 0.01996 1.00000
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.42778 0.21437 0.55849
O O_12_2 0.26579 0.67466 0.12242
O O_12_3 0.70539 0.79605 1.11848
Si Si2 0.47489 0.54604 0.70079
O O_22_1 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.019340

_iza_sc_FrameworkDensity = 21.121886

_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 18.154929903 4.840499744 7.000333914 1.207569138 2.786010254 2.024823546 0.241340395 0.019959830 0.999999171 0.474885759 0.546043411 0.700788605 0.427784714 0.214372337 0.558490593 0.265792020 0.674664181 0.122419028 0.705392399 0.796046635 1.118483738 0.019339607
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 10 0
# 0 1 1
# 0 7 1
# 0 23 1
# 1 23 1

Viewer

2_2_651104 Dupes Run TOTOPOL

CIF file