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CIF file

# This CIF file was created by TO_anneal version 1.009

data_63_3_84580_bgbmin.cif
# energy = 0.087167
#FD = 16.01 T-atoms/1000 Angstroms^3

_cell_length_a           13.3845
_cell_length_b           12.2152
_cell_length_c           18.3407
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m c m'
_symmetry_Int_Tables_number 63

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.27197 0.08119 0.05028
O O_11_1 0.29017 0.50000 0.00000
O O_12_1 0.19113 0.17074 0.07493
O O_12_2 0.35910 0.14495 0.00380
O O_13_1 0.19220 0.49978 0.11570
Si Si2 0.10867 0.26608 0.05882
O O_22_1 0.00000 0.21376 0.03841
O O_23_1 0.09874 0.32320 0.13629
Si Si3 0.10763 0.44280 0.16627
O O_33_1 0.14452 0.44300 0.25000
O O_33_2 0.00000 0.49992 0.15989

_iza_sc_Energy_eV_TO2 = 0.087167

_iza_sc_FrameworkDensity = 16.007525

_iza_sc_avgTD10 = 688.667

loop_
_iza_sc_CoordinationSequence
1 4 9 17 29 45 65 87 113 143 176 214 253 297 345 395 
1 4 9 17 29 45 65 88 113 143 178 214 253 297 345 395 
1 4 9 17 29 45 64 85 111 143 177 213 253 297 345 396

loop_
_iza_sc_VertexSymbols
4.4.4.8.6.8
4.4.4.8.6.8
4.4.4.8.6.8

#MMJT_TO_anneal_parms 31 13.384502397 12.215176490 18.340665053 0.271966520 0.081192071 0.050276781 0.108666931 0.266082532 0.058820843 0.107634146 0.442799272 0.166267571 0.290168744 0.191132674 0.170738912 0.074930417 0.359096294 0.144945422 0.003797368 0.192202590 0.499782591 0.115704673 0.213759078 0.038414015 0.098742024 0.323196640 0.136285182 0.144520747 0.442997148 0.499923563 0.159888436 0.087167416
# Graph Descriptor
# 63
# 3
# 0 0 0 
# 8
# 0 9 0
# 0 0 1
# 0 17 1
# 0 26 2
# 1 23 1
# 1 0 2
# 2 18 2
# 2 23 2

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63_3_84580 Dupes Run TOTOPOL

CIF file