Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_144_2_6166_bgbmin.cif
# energy = 0.357686
#FD = 23.89 T-atoms/1000 Angstroms^3

_cell_length_a           6.8805
_cell_length_b           6.8805
_cell_length_c           6.1269
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 31'
_symmetry_Int_Tables_number 144

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17106 0.21775 0.00000
O O_11_1 0.00000 0.07238 0.17885
O O_12_1 0.10344 0.41326 0.00000
O O_12_2 0.40018 0.29370 0.13935
Si Si2 0.87357 0.42551 0.00000
O O_22_1 0.81512 0.49011 0.24016

_iza_sc_Energy_eV_TO2 = 0.357686

_iza_sc_FrameworkDensity = 23.885629

_iza_sc_avgTD10 = 1089.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 44 72 104 138 178 228 282 340 402 472 550 632 
1 4 12 26 44 72 104 138 178 228 282 340 402 472 550 632

loop_
_iza_sc_VertexSymbols
5.5.5.5.5.8_{4}
5.5.5.5.5.8_{4}

#MMJT_TO_anneal_parms 19 6.880506581 6.126932585 0.171057575 0.217749873 0.873565273 0.425509745 0.000000019 0.000000254 0.072375677 0.178852581 0.103438771 0.413262388 0.000000085 0.400180711 0.293695471 0.139350073 0.815120178 0.490108026 0.240156404 0.357685676
# Graph Descriptor
# 144
# 2
# 0 0 
# 4
# 0 9 0
# 0 6 1
# 0 12 1
# 1 12 1

Viewer

144_2_6166 Dupes Run TOTOPOL

CIF file