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CIF file

# This CIF file was created by TO_anneal version 1.014

data_53_3_595076_bgbmin.cif
# energy = 0.954251
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           30.4243
_cell_length_b           2.9055
_cell_length_c           6.7874
_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 0.04719 0.79775 0.25000
O O_11_1 0.04679 1.30482 0.37595
O O_11_2 0.00000 0.76389 0.14416
O O_12_1 0.09467 0.76655 0.14774
Si Si2 0.14311 0.80298 0.24997
O O_22_1 0.14545 1.30316 0.37472
O O_23_1 0.18597 0.80741 0.11881
Si Si3 0.22831 1.00000 0.00000
O O_33_1 0.25000 1.13581 0.25000

_iza_sc_Energy_eV_TO2 = 0.954251

_iza_sc_FrameworkDensity = 33.333332

_iza_sc_avgTD10 = 1274.200

loop_
_iza_sc_CoordinationSequence
1 4 8 14 28 55 96 148 206 269 341 424 516 616 721 829 
1 4 10 22 42 71 112 162 219 286 360 441 532 629 732 846 
1 4 12 30 58 93 134 183 242 310 386 468 554 648 754 870

loop_
_iza_sc_VertexSymbols
4.4.4.4.10.0
4.6.4.6.10.0
6_{2}.14_{4}.8_{4}.8_{4}.8_{4}.8_{4}

#MMJT_TO_anneal_parms 25 30.424283486 2.905524187 6.787446350 0.047186387 0.797749885 0.249999772 0.143114921 0.802979238 0.249967105 0.228311047 0.046785842 1.304821026 0.375952449 0.763894022 0.144160906 0.094666151 0.766548299 0.147741503 0.145445532 1.303158665 0.374723349 0.185971798 0.807408426 0.118812685 1.135814885 0.954250674
# Graph Descriptor
# 53
# 3
# 0 0 4 
# 6
# 0 1 0
# 0 21 0
# 0 0 1
# 1 1 1
# 1 0 2
# 2 3 2

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53_3_595076 Dupes Run TOTOPOL

CIF file