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|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
13.4105 | 2 | 0.019791 | 9.494368 | -7.232 | -3.3667 | 0.00977 | 17.266707 | -0.002981 | 0.31531 | 27.7378 | 0.006034 | -0.005293 | -0.01592 | 2.80265 | 0 | 77.9958 | 7.28903 | null | 1.80629 | 3.91433 | 0.014384 | 51.9276 | 29.1781 | 0.41542 | 50.3836 | 50.3836 | 5.9139 | 0.010089 | 2 | 0.019791 | -0.17639 | 4 | Si O2 | 3 | -0.000485 | 129.55829 | 195.801 | -173,599.269348 | 27.3496 | 5 | 2.093243 | 0.000338 | 51.9276 | 0.029232 | 1.52718 | 133.4791 | -13.4851 | -0.000275 | 0.005678 | 20.980179 | 0 | -13.4851 | 58.316817 | null | 4.1457 | 0.005678 | -0.0777 | -12,399.947811 | 68.45799 | 6.99203 | 65.36287 | -3.3667 | -0.0777 | 0.00977 | 62.26775 | 0.11209 | -7.854 | 100.9693 | 82.090956 | 8000426 | 0 | 3.16382 | 0.001185 | -10.9372 | -0.002981 | 31.3943 | 20.980179 | 1 | 0.054176 | 2 | 1.83419 | -0.004018 | 0.11209 | P -1 | 0.04811 | data_PCOD8000426
_publ_section_title
;
Structure prediction by ZEFSAII (Michael W. Deem and Ramdas Pophale) SiO2
PCOD8000426
Probable space group: P -1
;
_chemical_formula_sum "Si O2"
_cell_formula_units_Z 14
_cell_length_a 9.494368
_cell_length_b 8.934521
_cell_length_c 17.266707
_cell_angle_alpha 58.316817
_cell_angle_beta 82.090956
_cell_angle_gamma 129.558290
_cell_volume 667.296480
_symmetry_space_group_name_H-M "P -1"
_symmetry_group_IT_number 2
_symmetry_cell_setting 'triclinic'
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.884376 0.295640 0.408833
Si Si2 0.783718 0.346463 0.115109
Si Si3 0.548341 0.440893 0.353989
Si Si4 0.621984 0.810394 0.883247
Si Si5 0.361764 0.625220 0.344973
Si Si6 0.940790 0.624330 0.191235
Si Si7 0.881913 0.638040 0.404012
O O1 0.817030 0.324847 0.325644
O O2 0.837340 0.385153 0.457810
O O3 0.189020 0.550131 0.315077
O O4 0.709730 0.944389 0.531075
O O5 0.616819 0.316390 0.090240
O O6 0.941313 0.594445 0.107982
O O7 0.601064 0.996887 0.253801
O O8 0.000000 0.500000 0.000000
O O9 0.473980 0.566071 0.313869
O O10 0.760042 0.606525 0.227676
O O11 0.671579 0.540969 0.402175
O O12 0.500000 0.500000 0.000000
O O13 0.769637 0.042885 0.884784
O O14 0.824968 0.002068 0.743721
O O15 0.162518 0.373805 0.498979
#
# Coordination Sequence:
#
# PCOD8000426 Si02
# 7
# 2 2 2 2 2 2 2
# 4 10 19 39 61 95 135 173 215 272 329 393
# 4 12 27 45 71 95 134 180 221 276 334 399
# 4 10 21 36 62 98 136 170 218 272 332 390
# 4 10 24 48 68 102 131 177 228 265 334 400
# 4 12 22 39 63 107 133 166 229 274 330 385
# 4 10 23 46 68 91 134 183 219 270 332 401
# 4 10 21 39 69 90 136 176 214 274 326 396
#
# _framework density 20.980179
#
# number of rings (size 3 to 8) (size 9 to 14) (size 15 to 20)
# 0.000 1.714 2.857 4.714 6.000 1.143
# 0.000 0.000 0.000 0.000 0.000 0.000
# 0.000 0.000 0.000 0.000 0.000 0.000
#
# Total GULP energy -173599.269348 kJ/mol
# GULP energy per Si atom -12399.947811 kJ/mol
# Density = 2.093243 g / cm^3
# Si number density = 20.980179 Si / 1000 Ang^3
#
#
#
# Elastic Constant Matrix: (Units=GPa)
#
#
# Indices 1 2 3 4 5 6
#
# 1 133.4791 51.9276 29.1781 13.4105 -13.4851 -7.2320
# 2 51.9276 118.6950 50.3836 10.8458 -7.8540 4.1457
# 3 29.1781 50.3836 100.9693 5.9139 -3.3667 -3.6791
# 4 13.4105 10.8458 5.9139 31.3943 -10.9372 -3.0016
# 5 -13.4851 -7.8540 -3.3667 -10.9372 29.8367 -11.5268
# 6 -7.2320 4.1457 -3.6791 -3.0016 -11.5268 25.2654
#
#
#
# Elastic Compliance Matrix: (Units=1/GPa)
#
#
# Indices 1 2 3 4 5 6
#
# 1 0.010089 -0.004018 -0.000485 -0.000275 0.005678 0.006034
# 2 -0.004018 0.012742 -0.005293 -0.002981 -0.002232 -0.005384
# 3 -0.000485 -0.005293 0.012821 0.000338 0.001185 0.003177
# 4 -0.000275 -0.002981 0.000338 0.041207 0.019791 0.014384
# 5 0.005678 -0.002232 0.001185 0.019791 0.054176 0.029232
# 6 0.006034 -0.005384 0.003177 0.014384 0.029232 0.057699
#
#
# Mechanical properties :
#
#
# Convention : Reuss Voigt Hill
#
# Bulk Modulus (GPa) = 62.26775 68.45799 65.36287
# Shear Modulus (GPa) = 23.39938 32.07622 27.73780
#
# Velocity S-wave (km/s) = 3.34325 3.91433 3.64001
# Velocity P-wave (km/s) = 6.68183 7.28903 6.99203
#
# Compressibility (1/GPa) = 0.01605968
#
# Stress axis : x y z
#
# Youngs Moduli (GPa) = 99.11626 78.47826 77.99580
#
# Poissons Ratio (x) = 0.31531 0.03786
# Poissons Ratio (y) = 0.39822 0.41286
# Poissons Ratio (z) = 0.04811 0.41542
#
# Static dielectric constant tensor:
# x y z
# x 3.931700 0.112090 -0.077700
# y 0.112090 3.671730 -0.176390
# z -0.077700 -0.176390 3.641860
#
#
# High freq. dielectric constant tensor:
# x y z
# x 1.834190 0.009770 -0.004960
# y 0.009770 1.810990 -0.015920
# z -0.004960 -0.015920 1.806290
#
# From -- ./inp_files/179802.got.cif
# From: 2010.06.25/outbox.cif.g09.slc.cpg/sg2_90_cif.got.tgz:179802.got - 2010.06.27 13:26:56.
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-1.1764 | 2 | -0.002716 | 14.350065 | 12.6296 | -8.5822 | 0.00115 | 8.943982 | -0.004911 | 0.2151 | 26.95227 | -0.000407 | -0.005162 | -0.00952 | 0 | 0.015286 | 69.08025 | 7.20259 | 1 | 1.75604 | 3.9097 | -0.005428 | 45.9582 | 35.9812 | 0.21525 | 33.1618 | 33.1618 | 15.5101 | 0.008118 | 2 | -0.002716 | -0.12255 | 4 | Si O2 | 3 | -0.001439 | 139.125268 | 0 | -198,425.634119 | 0 | 5 | 1.962637 | -0.006407 | 45.9582 | 0.006717 | 3.04361 | 167.2516 | -15.7904 | 0.003186 | 0.003803 | 19.671147 | 24.4012 | -15.7904 | 137.357702 | 1 | 15.0323 | 0.003803 | -0.12743 | -12,401.602132 | 61.82261 | 6.71597 | 52.59674 | -8.5822 | -0.12743 | 0.00115 | 43.37087 | 0.10023 | -3.6382 | 93.1696 | 42.857719 | 8000444 | 1,060.07 | 3.8858 | 0.003556 | 0.4525 | -0.004911 | 27.36 | 19.671147 | 1 | 0.045069 | 2 | 1.7903 | -0.005158 | 0.10023 | P -1 | 0.17725 | "data_PCOD8000444\n_publ_section_title\n;\nStructure prediction by ZEFSAII (Michael W. Deem and Ramd(...TRUNCATED) | 23.90091 | 3.4895 | 3.56383 | 3.70556 | 15.589423 | 0 | -0.001439 | -0.006407 | -3.6382 | -0.005162 | 0 | 4 | 5 | -0.00768 | 30.00362 | 3 | 813.374053 | 6 | 0.014476 | -0.008523 | 123.18088 | 4.00232 | -0.00768 | 6.19123 | 0.3566 | -0.005158 | 0.000448 | -1.1764 | 0.4525 | 0.023982 | -0.12255 | 3.32378 | 1 | 6 | 15.5101 | -4.5738 | 0.023057 | 5.3164 | 9.2381 | 0.003186 | -0.003052 | -0.003052 | 0.0994 | 0.003556 | 0.03 | 0.63541 | 10.6359 | -0.00952 | 65.7799 | 0.043328 | 86.2231 | 41.69852 | 1.73577 | 0 | 35.9812 | 540.127 | 10.6359 | 24.66 | 3.8858 | "3 1 2 0 0 0 1 3 0 0 0 1 4 0 0 0 1 5 0 0 0 2 6 0 0 0 2 7 0 0 0 2 8 0 0 0 3 6 0 0 1 3 9 0 0 0 3 10 0 (...TRUNCATED) | 8000444 | NT | "{\"rank_sizes\":{\"4\":5,\"2\":32,\"3\":21,\"1\":16},\"incidence\":{\"4\":{\"3\":{\"5\":[{\"src_ran(...TRUNCATED) | "{\"complex\":{\"rank_sizes\":{\"5\":5,\"4\":21,\"2\":16,\"3\":32,\"1\":48},\"incidence\":{\"5\":{\"(...TRUNCATED) |
20.7393 | 2 | -0.001078 | 8.614267 | 24.8561 | 7.8319 | -0.00181 | 13.55959 | -0.009402 | 0.06479 | 33.53696 | -0.004094 | -0.00628 | 0.01939 | 0.87674 | 0 | 50.10546 | 6.89009 | null | 1.85366 | 4.12599 | -0.001126 | 30.3448 | 36.9144 | 0.37057 | 35.8962 | 35.8962 | 15.2273 | 0.011576 | 2 | -0.001078 | 0.28064 | 4 | Si O2 | 3 | -0.003808 | 126.691716 | 68.6632 | -173,610.678905 | 9.59091 | 5 | 2.230465 | -0.002659 | 30.3448 | -0.001052 | 0.89142 | 131.2177 | 29.6815 | -0.003591 | -0.005689 | 22.355534 | 0 | 29.6815 | 36.050088 | null | 11.0093 | -0.005689 | 0.27829 | -12,400.762779 | 55.2658 | 6.40452 | 46.78321 | 7.8319 | 0.27829 | -0.00181 | 38.30062 | 0.13647 | -2.5374 | 70.512 | 102.995487 | 8000969 | 0 | 2.86543 | -0.001277 | 3.7046 | -0.009402 | 30.6229 | 22.355534 | 1 | 0.024727 | 2 | 1.90295 | -0.001098 | 0.13647 | P -1 | 0.32895 | "data_PCOD8000969\n_publ_section_title\n;\nStructure prediction by ZEFSAII (Michael W. Deem and Ramd(...TRUNCATED) | 29.09873 | 3.61173 | 3.72222 | 3.8774 | 13.574008 | 0.000628 | -0.003808 | -0.002659 | -2.5374 | -0.00628 | 153.15 | 4 | 5 | 0.01937 | 37.9752 | 3 | 626.243178 | 6 | 0.019958 | -0.001979 | 86.38591 | 4.44223 | 0.01937 | 5.87899 | 0.31468 | -0.001098 | 0.001873 | 20.7393 | 3.7046 | 0.016948 | 0.28064 | 4.15058 | 1 | 6 | 15.2273 | 6.6972 | 0.026109 | 6.06 | 4.927 | -0.003591 | 0.003565 | 0.003565 | 0.19079 | -0.001277 | 0 | 0.09486 | 23.9025 | 0.01939 | 89.3516 | 0.044101 | 0 | 59.00442 | 1.88459 | 0.0014 | 36.9144 | 0 | 23.9025 | 48.4876 | 2.84905 | "3 1 2 0 0 0 1 3 0 0 0 1 4 0 0 0 1 5 0 0 0 2 6 0 0 0 2 7 0 0 0 2 8 0 0 0 3 6 -1 0 1 3 7 0 0 1 3 9 0 (...TRUNCATED) | 8000969 | NT | "{\"rank_sizes\":{\"4\":3,\"2\":28,\"3\":17,\"1\":14},\"incidence\":{\"4\":{\"3\":{\"2\":[{\"src_ran(...TRUNCATED) | "{\"complex\":{\"rank_sizes\":{\"5\":3,\"4\":17,\"2\":14,\"3\":28,\"1\":42},\"incidence\":{\"5\":{\"(...TRUNCATED) |
14.3249 | 2 | -0.000579 | 23.39449 | 5.3739 | -7.7866 | 0.01587 | 9.222311 | -0.003208 | 0.38005 | 26.25387 | -0.003092 | -0.001983 | -0.00139 | 0 | 0.038757 | 74.56564 | 7.68542 | 1 | 1.71528 | 3.95387 | 0.00875 | 47.1987 | 64.0453 | 0.15646 | 45.507 | 45.507 | 5.1482 | 0.026772 | 2 | -0.000579 | -0.01939 | 4 | Si O2 | 3 | -0.01065 | 162.885383 | 0 | -198,276.881415 | 0 | 5 | 1.878403 | 0.004399 | 47.1987 | -0.004834 | 4.15779 | 81.583 | -13.7572 | -0.010505 | 0.007829 | 18.826882 | 61.869 | -13.7572 | 39.861856 | 1 | 22.1358 | 0.007829 | -0.07587 | -12,392.305088 | 71.80338 | 7.25014 | 63.74322 | -7.7866 | -0.07587 | 0.01587 | 55.68305 | 0.18697 | -1.8943 | 129.5218 | 133.111881 | 8001534 | 1,256.86 | 5.07377 | -0.001448 | -2.7631 | -0.003208 | 25.2671 | 18.826882 | 1 | 0.033618 | 2 | 1.7127 | -0.004816 | 0.18697 | P -1 | 0.39779 | "data_PCOD8001534\n_publ_section_title\n;\nStructure prediction by ZEFSAII (Michael W. Deem and Ramd(...TRUNCATED) | 23.13919 | 3.50959 | 3.37843 | 3.73834 | 21.664194 | 0 | -0.01065 | 0.004399 | -1.8943 | -0.001983 | 0 | 4 | 5 | -0.00743 | 29.36855 | 3 | 849.848681 | 6 | 0.013411 | -0.008675 | 37.35211 | 3.45399 | -0.00743 | 6.78701 | 0.14783 | -0.004816 | 0.003825 | 14.3249 | -2.7631 | 0.012672 | -0.01939 | 3.56962 | 1 | 6 | 5.1482 | 3.6978 | 0.017959 | -2.8446 | 0.3503 | -0.010505 | -0.001043 | -0.001043 | 0.79409 | -0.001448 | 0.0728 | 0.17988 | 10.4706 | -0.00139 | 121.6238 | 0.046887 | 106.814 | 78.91687 | 1.74504 | 0 | 64.0453 | 669.112 | 10.4706 | 33.0397 | 5.07377 | "3 1 2 0 0 0 1 3 0 0 0 1 4 0 0 0 1 5 0 0 0 2 6 0 0 0 2 7 0 0 0 2 8 0 0 0 3 6 1 0 1 3 9 0 0 0 3 10 0 (...TRUNCATED) | 8001534 | NT | "{\"rank_sizes\":{\"4\":8,\"2\":32,\"3\":24,\"1\":16},\"incidence\":{\"4\":{\"3\":{\"5\":[{\"src_ran(...TRUNCATED) | "{\"complex\":{\"rank_sizes\":{\"5\":8,\"4\":24,\"2\":16,\"3\":32,\"1\":48},\"incidence\":{\"5\":{\"(...TRUNCATED) |
3.6234 | 2 | -0.003072 | 10.947305 | -4.6565 | 2.2571 | -0.03684 | 9.432637 | 0.007412 | 0.10937 | 23.80414 | 0.007003 | 0.000478 | -0.00346 | 0 | 0.010187 | 83.88677 | 5.61767 | 1 | 1.87109 | 3.42613 | -0.006127 | 7.6348 | 32.7268 | -0.01939 | 5.1799 | 5.1799 | -5.2758 | 0.018654 | 2 | -0.003072 | 0.04312 | 4 | Si O2 | 3 | -0.006337 | 152.010573 | 0 | -198,306.252352 | 0 | 5 | 2.218551 | 0.003957 | 7.6348 | 0.008855 | 2.64785 | 68.9699 | 5.2358 | -0.005178 | -0.001377 | 22.236122 | 16.2618 | 5.2358 | 117.833047 | 1 | -0.4077 | -0.001377 | -0.13692 | -12,394.140772 | 35.29466 | 5.30743 | 30.76207 | 2.2571 | -0.13692 | -0.03684 | 26.22948 | -0.40203 | 10.1662 | 109.7607 | 72.66381 | 8001856 | 836.59 | 3.62806 | -0.001136 | -0.2472 | 0.007412 | 25.1233 | 22.236122 | 1 | 0.051141 | 2 | 1.83007 | -0.002697 | -0.40203 | P -1 | 0.33971 | "data_PCOD8001856\n_publ_section_title\n;\nStructure prediction by ZEFSAII (Michael W. Deem and Ramd(...TRUNCATED) | 21.56331 | 3.11745 | 4.09646 | 3.27542 | 17.46579 | 0 | -0.006337 | 0.003957 | 10.1662 | 0.000478 | 0 | 4 | 5 | -0.01249 | 26.04497 | 3 | 719.549917 | 6 | 0.011921 | -0.002644 | 53.60763 | 3.63308 | -0.01249 | 4.9779 | -0.04011 | -0.002697 | -0.007494 | 3.6234 | -0.2472 | 0.024663 | 0.04312 | 4.2946 | 1 | 6 | -5.2758 | -3.7375 | 0.038125 | 1.3996 | 10.6859 | -0.005178 | -0.0109 | -0.0109 | 0.5316 | -0.001136 | 0.0226 | 0.1446 | -7.0115 | -0.00346 | 47.8382 | 0.043761 | 60.1968 | 40.54689 | 1.89031 | 0 | 32.7268 | 377.091 | -7.0115 | 22.544 | 3.62806 | "3 1 2 0 0 0 1 3 0 0 0 1 4 0 0 0 1 5 0 0 0 2 6 0 0 0 2 7 0 0 0 2 8 0 0 0 3 9 0 0 0 3 10 0 0 0 3 11 0(...TRUNCATED) | null | null | null | null |
-8.4614 | 2 | 0.011223 | 8.678037 | 5.8166 | -9.3795 | -0.01008 | 12.654604 | 0.003388 | 0.19385 | 29.55211 | 0.001908 | -0.000676 | -0.01668 | 0 | 0 | 82.664 | 6.17025 | null | 1.91844 | 3.76336 | 0.00906 | 24.7425 | 21.7524 | 0.03032 | 12.0067 | 12.0067 | -23.0284 | 0.009861 | 2 | 0.011223 | -0.09429 | 4 | Si O2 | 3 | -0.000409 | 127.328155 | 5.75207 | -198,269.513481 | 0.918232 | 5 | 2.396502 | 0.010122 | 24.7425 | 0.008713 | 1.90472 | 134.2327 | -22.7743 | 0.002416 | 0.008717 | 24.019688 | 0 | -22.7743 | 75.254778 | null | 13.1288 | 0.008717 | -0.07341 | -12,391.844593 | 45.98957 | 5.68092 | 37.9476 | -9.3795 | -0.07341 | -0.01008 | 29.90562 | -0.04799 | 0.0491 | 106.8986 | 130.290699 | 8002517 | 0 | 2.55037 | 0.004666 | -2.1431 | 0.003388 | 27.5778 | 24.019688 | 1 | 0.048452 | 2 | 1.97317 | -0.004322 | -0.04799 | P -1 | 0.0415 | "data_PCOD8002517\n_publ_section_title\n;\nStructure prediction by ZEFSAII (Michael W. Deem and Ramd(...TRUNCATED) | 25.15909 | 3.23992 | 3.98176 | 3.51141 | 10.268292 | 0 | -0.000409 | 0.010122 | 0.0491 | -0.000676 | 13.7848 | 4 | 5 | -0.01573 | 33.94513 | 3 | 666.120308 | 6 | 0.012097 | -0.007241 | 101.40758 | 4.69623 | -0.01573 | 5.14525 | 0.05588 | -0.004322 | 0.000071 | -8.4614 | -2.1431 | 0.022294 | -0.09429 | 4.16579 | 1 | 6 | -23.0284 | -5.0853 | 0.033439 | -8.4028 | 9.7117 | 0.002416 | -0.005005 | -0.005005 | 0.03383 | 0.004666 | 0 | 0.43824 | -9.7404 | -0.01668 | 55.7716 | 0.050284 | 0 | 44.85555 | 1.94715 | 0 | 21.7524 | 0 | -9.7404 | 27.0553 | 2.55037 | "3 1 2 0 0 0 1 3 0 0 0 1 4 0 0 0 1 5 0 0 0 2 6 0 0 0 2 7 0 0 0 2 8 0 0 0 3 6 0 1 0 3 9 0 0 0 3 10 0 (...TRUNCATED) | 8002517 | NT | "{\"rank_sizes\":{\"4\":10,\"2\":32,\"3\":26,\"1\":16},\"incidence\":{\"4\":{\"3\":{\"5\":[{\"src_ra(...TRUNCATED) | "{\"complex\":{\"rank_sizes\":{\"5\":10,\"4\":26,\"2\":16,\"3\":32,\"1\":48},\"incidence\":{\"5\":{\(...TRUNCATED) |
9.5308 | 2 | 0.003423 | 6.559061 | -21.022 | -24.3377 | -0.00771 | 9.441767 | -0.002231 | 0.16403 | 29.21043 | 0.008203 | -0.005414 | 0.00468 | 2.43052 | 0 | 60.10999 | 7.062 | null | 1.7988 | 3.93268 | 0.008157 | 39.355 | 31.8072 | 0.42383 | 51.0518 | 51.0518 | 15.8453 | 0.015019 | 2 | 0.003423 | 0.1883 | 4 | Si O2 | 3 | -0.002374 | 101.968298 | 134.142 | -198,260.127045 | 21.4137 | 5 | 2.101752 | -0.002853 | 39.355 | -0.001675 | 2.09019 | 94.4042 | -18.5962 | 0.001464 | 0.005455 | 21.065467 | 0 | -18.5962 | 128.108133 | null | -19.1902 | 0.005455 | -0.39437 | -12,391.25794 | 61.48421 | 6.54207 | 51.01492 | -24.3377 | -0.39437 | -0.00771 | 40.54562 | -0.11253 | -17.3094 | 96.7611 | 54.289145 | 8002709 | 0 | 2.97307 | 0.009589 | -7.5836 | -0.002231 | 40.9441 | 21.065467 | 1 | 0.048336 | 2 | 1.83135 | -0.002095 | -0.11253 | P -1 | 0.15804 | "data_PCOD8002709\n_publ_section_title\n;\nStructure prediction by ZEFSAII (Michael W. Deem and Ramd(...TRUNCATED) | 25.91156 | 3.51101 | 3.59436 | 3.72781 | 19.770665 | 0.001523 | -0.002374 | -0.002853 | -17.3094 | -0.005414 | 281.932 | 4 | 5 | -0.02268 | 32.50929 | 3 | 759.537006 | 6 | 0.016636 | 0.005052 | 66.58102 | 3.64139 | -0.02268 | 5.97708 | 0.32546 | -0.002095 | -0.0054 | 9.5308 | -7.5836 | 0.012775 | 0.1883 | 4.35261 | 1 | 6 | 15.8453 | 5.0352 | 0.024664 | -10.1224 | -3.8419 | 0.001464 | 0.000282 | 0.000282 | 0.14268 | 0.009589 | 0 | 0.13952 | 19.6005 | 0.00468 | 117.7646 | 0.028906 | 0 | 78.27721 | 1.8462 | 0.0032 | 31.8072 | 0 | 19.6005 | 28.4276 | 2.97307 | "3 1 2 0 0 0 1 3 0 0 0 1 4 0 0 0 1 5 0 0 0 2 3 0 0 1 2 6 0 0 0 2 7 0 0 0 3 5 0 0 -1 3 8 0 0 0 4 7 0 (...TRUNCATED) | 8002709 | PPT 1 | "{\"rank_sizes\":{\"4\":1,\"2\":32,\"3\":17,\"1\":16},\"incidence\":{\"4\":{\"3\":{\"1\":[{\"src_ran(...TRUNCATED) | "{\"complex\":{\"rank_sizes\":{\"5\":1,\"4\":17,\"2\":16,\"3\":32,\"1\":48},\"incidence\":{\"5\":{\"(...TRUNCATED) |
-28.8983 | 2 | -0.038243 | 8.57528 | 18.7401 | 22.7579 | 0.01281 | 22.804592 | 0.012349 | -0.06458 | 26.65306 | -0.007513 | -0.00321 | -0.01188 | 17.9562 | 0 | 49.10525 | 7.25036 | null | 1.80945 | 4.06887 | -0.015318 | 45.9032 | 46.5861 | 0.15526 | 40.269 | 40.269 | -25.2718 | 0.018945 | 2 | -0.038243 | -0.3088 | 4 | Si O2 | 3 | 0.001589 | 78.793109 | 318.73 | -198,246.258343 | 50.8805 | 5 | 2.09811 | 0.022142 | 45.9032 | 0.013946 | 1.79006 | 125.0054 | 36.1229 | 0.025697 | -0.017169 | 21.028962 | 0 | 36.1229 | 38.832831 | null | 33.566 | -0.017169 | 0.43343 | -12,390.391146 | 63.98553 | 6.01607 | 40.40803 | 22.7579 | 0.43343 | 0.01281 | 16.83052 | 0.12383 | 20.1004 | 90.5808 | 106.932052 | 8003524 | 0 | 4.08547 | -0.010204 | -0.2455 | 0.012349 | 22.6604 | 21.028962 | 1 | 0.046794 | 2 | 1.84625 | 0.001335 | 0.12383 | P -1 | -0.08389 | "data_PCOD8003524\n_publ_section_title\n;\nStructure prediction by ZEFSAII (Michael W. Deem and Ramd(...TRUNCATED) | 18.56663 | 2.9746 | 3.69389 | 3.56398 | 9.109631 | 0.011248 | 0.001589 | 0.022142 | 20.1004 | -0.00321 | 668.728 | 4 | 5 | 0.01351 | 34.7395 | 3 | 760.855529 | 6 | 0.020364 | -0.014256 | 52.78333 | 4.3151 | 0.01351 | 4.4518 | 0.15764 | 0.001335 | 0.000453 | -28.8983 | -0.2455 | 0.020677 | -0.3088 | 3.52619 | 1 | 6 | -25.2718 | -2.1257 | 0.059416 | -3.3512 | 5.3462 | 0.025697 | -0.009482 | -0.009482 | -0.07804 | -0.010204 | 0 | -0.07048 | -18.0135 | -0.01188 | 94.7671 | 0.108732 | 0 | 48.36188 | 1.79233 | 0.0236 | 46.5861 | 0 | -18.0135 | 44.0926 | 4.04041 | "3 1 2 0 0 0 1 3 0 0 0 1 4 0 0 0 1 5 0 0 0 2 6 0 0 0 2 7 0 0 0 2 8 0 0 0 3 6 1 1 0 3 9 0 0 0 3 10 0 (...TRUNCATED) | 8003524 | NT | "{\"rank_sizes\":{\"4\":7,\"2\":32,\"3\":23,\"1\":16},\"incidence\":{\"4\":{\"3\":{\"5\":[{\"src_ran(...TRUNCATED) | "{\"complex\":{\"rank_sizes\":{\"5\":7,\"4\":23,\"2\":16,\"3\":32,\"1\":48},\"incidence\":{\"5\":{\"(...TRUNCATED) |
-4.1746 | 2 | 0.00068 | 5.102825 | -9.6797 | -9.6219 | -0.01204 | 14.305719 | 0.00177 | 0.16877 | 29.6966 | 0.004375 | -0.009889 | -0.03204 | 0.780647 | 0 | 37.70889 | 6.67237 | null | 1.83982 | 4.00988 | -0.001673 | 16.8919 | -1.4962 | 0.79163 | 56.1574 | 56.1574 | -24.9387 | 0.011783 | 2 | 0.00068 | -0.40651 | 4 | Si O2 | 3 | 0.002827 | 91.450936 | 70.9038 | -173,572.653458 | 9.90388 | 5 | 2.147164 | 0.00872 | 16.8919 | 0.011294 | 1.90968 | 92.2471 | 5.828 | 0.001015 | -0.000095 | 21.520626 | 0 | 5.828 | 120.993507 | null | -11.2478 | -0.000095 | 0.01068 | -12,398.046676 | 49.5657 | 6.0954 | 40.18879 | -9.6219 | 0.01068 | -0.01204 | 30.81188 | -0.13303 | 8.6248 | 76.5686 | 79.605411 | 8003849 | 0 | 2.82915 | 0.01327 | 1.1422 | 0.00177 | 40.7298 | 21.520626 | 1 | 0.045607 | 2 | 1.85567 | -0.002108 | -0.13303 | P -1 | -0.23995 | "data_PCOD8003849\n_publ_section_title\n;\nStructure prediction by ZEFSAII (Michael W. Deem and Ramd(...TRUNCATED) | 24.86486 | 3.4028 | 3.96314 | 3.71875 | 10.603373 | 0.000559 | 0.002827 | 0.00872 | 8.6248 | -0.009889 | 152.241 | 4 | 5 | -0.00281 | 34.52834 | 3 | 650.538775 | 6 | 0.026519 | -0.001985 | 84.86543 | 3.92884 | -0.00281 | 5.45776 | 0.37288 | -0.002108 | 0.009819 | -4.1746 | 1.1422 | 0.012491 | -0.40651 | 3.65693 | 1 | 6 | -24.9387 | -4.9953 | 0.032455 | 6.0949 | -12.8151 | 0.001015 | -0.007403 | -0.007403 | -0.10662 | 0.01327 | 0 | 0.17891 | -24.5738 | -0.03204 | 134.1694 | 0.031295 | 0 | 80.05555 | 1.82823 | 0.0012 | -1.4962 | 0 | -24.5738 | 27.3584 | 2.8126 | "3 1 2 0 0 0 1 2 0 0 1 1 3 0 0 0 1 4 0 0 0 2 5 0 0 0 2 6 0 0 0 3 7 0 0 0 3 8 0 0 0 3 9 0 0 0 4 6 0 0(...TRUNCATED) | 8003849 | NT | "{\"rank_sizes\":{\"4\":6,\"2\":28,\"3\":20,\"1\":14},\"incidence\":{\"4\":{\"3\":{\"5\":[{\"src_ran(...TRUNCATED) | "{\"complex\":{\"rank_sizes\":{\"5\":6,\"4\":20,\"2\":14,\"3\":28,\"1\":42},\"incidence\":{\"5\":{\"(...TRUNCATED) |
-1.51 | 2 | 0.00938 | 19.911395 | 6.0136 | 2.252 | 0.0003 | 12.186736 | -0.000797 | 0.29028 | 24.4175 | -0.003902 | -0.005211 | -0.00271 | 0 | 0.039606 | 62.40369 | 7.12766 | 1 | 1.72533 | 3.75979 | -0.00772 | 43.8616 | 36.9482 | 0.3352 | 39.1746 | 39.1746 | -0.2452 | 0.012045 | 2 | 0.00938 | 0.04184 | 4 | Si O2 | 3 | -0.003338 | 68.031161 | 0 | -198,251.066483 | 0 | 5 | 1.828011 | -0.000467 | 43.8616 | -0.017181 | 3.78741 | 111.6699 | 0.7071 | 0.001333 | 0.002258 | 18.321816 | 63.2252 | 0.7071 | 113.720282 | 1 | -1.6348 | 0.002258 | -0.00294 | -12,390.691655 | 58.42135 | 7.02989 | 57.7923 | 2.252 | -0.00294 | 0.0003 | 57.16326 | -0.01038 | 3.0691 | 83.1632 | 156.081906 | 8004777 | 1,481.04 | 4.51175 | -0.001556 | -3.354 | -0.000797 | 28.1522 | 18.321816 | 1 | 0.060071 | 2 | 1.71644 | -0.004512 | -0.01038 | P -1 | 0.27708 | "data_PCOD8004777\n_publ_section_title\n;\nStructure prediction by ZEFSAII (Michael W. Deem and Ramd(...TRUNCATED) | 22.99132 | 3.54624 | 3.57001 | 3.65458 | 9.697109 | 0 | -0.003338 | -0.000467 | 3.0691 | -0.005211 | 0 | 4 | 5 | -0.00476 | 25.84368 | 3 | 873.275846 | 6 | 0.016025 | 0.002549 | 83.01905 | 3.5234 | -0.00476 | 6.93074 | 0.32516 | -0.004512 | 0.001589 | -1.51 | -3.354 | 0.015544 | 0.04184 | 3.07943 | 1 | 6 | -0.2452 | 6.709 | 0.017494 | 3.5047 | -1.1566 | 0.001333 | -0.002729 | -0.002729 | 0.20827 | -0.001556 | 0.0724 | 0.37461 | -0.2404 | -0.00271 | 90.9901 | 0.03766 | 129.336 | 64.33173 | 1.66154 | 0 | 36.9482 | 810.198 | -0.2404 | 19.2608 | 4.45538 | "3 1 2 0 0 0 1 3 0 0 0 1 4 0 0 0 1 5 0 0 0 2 6 0 0 0 2 7 0 0 0 2 8 0 0 0 3 5 0 0 0 3 9 0 0 0 3 10 0 (...TRUNCATED) | 8004777 | PPT 1 | "{\"rank_sizes\":{\"4\":2,\"2\":32,\"3\":18,\"1\":16},\"incidence\":{\"4\":{\"3\":{\"2\":[{\"src_ran(...TRUNCATED) | "{\"complex\":{\"rank_sizes\":{\"5\":2,\"4\":18,\"2\":16,\"3\":32,\"1\":48},\"incidence\":{\"5\":{\"(...TRUNCATED) |
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