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CIF file

# This CIF file was created by TO_anneal version 1.014

data_53_3_649308_bgbmin.cif
# energy = 0.985110
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           15.2138
_cell_length_b           3.1959
_cell_length_c           12.3402
_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 0.11689 0.97648 0.12048
O O_11_1 0.08807 1.47319 0.16586
O O_11_2 0.08295 1.00000 0.00000
O O_12_1 0.22016 0.98190 0.10825
Si Si2 0.29920 0.68871 0.13061
O O_22_1 0.25000 0.51188 0.25000
O O_22_2 0.30515 0.50000 0.00000
O O_23_1 0.40231 0.90712 0.15330
Si Si3 0.50000 0.77086 0.10487
O O_33_1 0.50000 0.50000 0.00000
O O_33_2 0.50000 0.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.985110

_iza_sc_FrameworkDensity = 33.333332

_iza_sc_avgTD10 = 1314.400

loop_
_iza_sc_CoordinationSequence
1 4 10 20 40 68 110 159 216 285 366 452 548 653 769 893 
1 4 11 24 46 77 119 167 228 298 375 463 559 667 785 910 
1 4 10 24 46 71 112 161 221 293 371 457 562 669 774 903

loop_
_iza_sc_VertexSymbols
4.5.4.7.5.0
4.8_{2}.5_{2}.10.6.10
4.6.4.6.7_{2}.10

#MMJT_TO_anneal_parms 23 15.213813524 3.195871044 12.340249438 0.116887291 0.976482814 0.120484524 0.299203529 0.688710054 0.130611983 0.770856674 0.104869921 0.088071430 1.473192561 0.165858579 0.082946900 0.220162791 0.981903509 0.108248212 0.511875702 0.305150515 0.402314577 0.907117037 0.153299128 0.985109749
# Graph Descriptor
# 53
# 3
# 0 0 12 
# 8
# 0 1 0
# 0 8 0
# 0 0 1
# 1 3 1
# 1 7 1
# 1 0 2
# 2 7 2
# 2 8 2

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53_3_649308 Dupes Run TOTOPOL

CIF file