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values | tiling_periodic_complex stringlengths 27k 472k ⌀ | crystal_tiling_periodic_complex_embedding stringlengths 31.6k 504k ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
-15.8641 | 2 | 0.002437 | 9.087202 | -10.6368 | 2.2468 | -0.01302 | 9.45894 | 0.002732 | 0.37013 | 27.75917 | 0.002682 | -0.002208 | -0.00133 | 42.26189 | 7.06021 | 14.007 | 1.70456 | 0.0322 | 4.05143 | 0.009579 | 46.2231 | 24.7042 | 0.20803 | 24.9324 | 24.9324 | -3.1089 | 0.015742 | 2 | 0.002437 | 0.00139 | 4 | Si O2 | 3 | -0.004457 | 82.789944 | -99,159.638628 | data_PCOD8000001
_publ_section_title
;
Structure prediction by ZEFSAII (Michael W. Deem and Ramdas Pophale) SiO2
PCOD8000001
Probable space group: P 1
;
_chemical_formula_sum "Si O2"
_cell_formula_units_Z 8
_cell_length_a 9.087202
_cell_length_b 9.030759
_cell_length_c 9.458940
_cell_angle_alpha 47.178517
_cell_angle_beta 112.264257
_cell_angle_gamma 82.789944
_cell_volume 435.000455
_symmetry_space_group_name_H-M "P 1"
_symmetry_group_IT_number 1
_symmetry_cell_setting 'triclinic'
loop_
_space_group_symop_operation_xyz
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 0.573260 0.579720 0.981520
Si Si2 0.813059 0.766230 0.994824
Si Si3 0.952594 0.623420 0.832391
Si Si4 0.907089 0.318633 0.465075
Si Si5 0.143377 0.882542 0.647880
Si Si6 0.828229 0.203164 0.811976
Si Si7 0.157526 0.068842 0.228470
Si Si8 0.588703 0.635070 0.638793
O O1 0.610269 0.797605 0.865250
O O2 0.363422 0.665778 0.899673
O O3 0.604532 0.501385 0.879181
O O4 0.727327 0.355774 0.283109
O O5 0.945280 0.682078 0.957771
O O6 0.769416 0.018306 0.872632
O O7 0.923879 0.548345 0.294049
O O8 0.744527 0.703717 0.646522
O O9 0.013452 0.776639 0.668968
O O10 0.112736 0.338003 0.046623
O O11 0.880327 0.298125 0.632919
O O12 0.093195 0.071388 0.633849
O O13 0.118859 0.004186 0.409425
O O14 0.641285 0.436943 0.664843
O O15 0.014474 0.063794 0.070197
O O16 0.376142 0.878003 0.379951
#
# Coordination Sequence:
#
# PCOD8000001 Si02
# 8
# 1 1 1 1 1 1 1 1
# 4 8 20 39 57 84 111 144 198 232 272 327
# 4 9 19 40 55 86 115 148 184 237 281 329
# 4 10 19 37 64 85 107 149 197 231 283 327
# 4 10 20 36 57 85 117 144 184 241 275 329
# 4 11 19 37 64 85 108 148 193 240 274 329
# 4 11 21 37 59 84 121 151 183 225 297 337
# 4 10 22 40 57 86 118 145 192 235 275 343
# 4 9 20 40 59 81 117 153 183 237 279 337
#
# _framework density 18.390785000000001
#
# number of rings (size 3 to 8) (size 9 to 14) (size 15 to 20)
# 0.750 1.500 2.500 0.750 0.000 4.000
# 4.500 2.500 0.000 0.000 0.000 0.000
# 0.000 0.000 0.000 0.000 0.000 0.000
#
# Total GULP energy -99159.638628 kJ/mol
# GULP energy per Si atom -12394.954828 kJ/mol
# Density = 1.834893 g / cm^3
# Si number density = 18.390785 Si / 1000 Ang^3
#
#
#
# Elastic Constant Matrix: (Units=GPa)
#
#
# Indices 1 2 3 4 5 6
#
# 1 90.6089 46.2231 24.7042 -15.8641 1.8555 -10.6368
# 2 46.2231 126.4482 24.9324 -12.6665 -5.0783 -14.3122
# 3 24.7042 24.9324 53.0244 -3.1089 2.2468 -12.2464
# 4 -15.8641 -12.6665 -3.1089 29.5506 -0.2668 -3.7304
# 5 1.8555 -5.0783 2.2468 -0.2668 34.0589 -7.4101
# 6 -10.6368 -14.3122 -12.2464 -3.7304 -7.4101 28.9238
#
#
#
# Elastic Compliance Matrix: (Units=1/GPa)
#
#
# Indices 1 2 3 4 5 6
#
# 1 0.015742 -0.003928 -0.004457 0.006632 -0.000514 0.002682
# 2 -0.003928 0.010614 -0.002208 0.002732 0.002823 0.003948
# 3 -0.004457 -0.002208 0.023662 0.000069 -0.000063 0.007280
# 4 0.006632 0.002732 0.000069 0.039810 0.002437 0.009579
# 5 -0.000514 0.002823 -0.000063 0.002437 0.031939 0.009678
# 6 0.002682 0.003948 0.007280 0.009579 0.009678 0.044310
#
#
# Mechanical properties :
#
#
# Convention : Reuss Voigt Hill
#
# Bulk Modulus (GPa) = 34.68511 51.31121 42.99816
# Shear Modulus (GPa) = 25.39689 30.12144 27.75917
#
# Velocity S-wave (km/s) = 3.72015 4.05143 3.88932
# Velocity P-wave (km/s) = 6.11177 7.06021 6.60304
#
# Compressibility (1/GPa) = 0.02883082
#
# Stress axis : x y z
#
# Youngs Moduli (GPa) = 63.52318 94.21839 42.26189
#
# Poissons Ratio (x) = 0.37013 0.18837
# Poissons Ratio (y) = 0.24955 0.09331
# Poissons Ratio (z) = 0.28313 0.20803
#
# Static dielectric constant tensor:
# x y z
# x 3.290950 -0.142600 0.028970
# y -0.142600 3.319900 0.001390
# z 0.028970 0.001390 3.270510
#
#
# High freq. dielectric constant tensor:
# x y z
# x 1.707030 -0.013020 -0.003620
# y -0.013020 1.710290 -0.001330
# z -0.003620 -0.001330 1.704560
#
# From -- ./inp_files/3915.got.cif
# From: 2010.03.12/outbox.cif.g09.slc.cpg/sg1_2_cif.got.tgz:3915.got - 2010.03.29 11:57:58.
| 5 | 1.834893 | 0.000069 | 46.2231 | 0.009678 | 90.6089 | 1.8555 | 0.006632 | 743.219 | -0.000514 | 18.390785 | 1.8555 | 47.178517 | 2.69901 | -14.3122 | -0.000514 | 0.02897 | -12,394.954828 | 4.03203 | 51.31121 | 6.60304 | 42.99816 | 2.2468 | 0.02897 | -0.01302 | 34.68511 | -0.1426 | -5.0783 | 53.0244 | 112.264257 | 0 | 59.3218 | -0.000063 | -0.2668 | 0.002732 | 29.5506 | 18.390785 | 1 | 0.031939 | 1 | 1.70703 | -0.003928 | -0.1426 | P 1 | 0.28313 | 25.39689 | 3.72015 | 3.27051 | 0 | 3.88932 | 9.030759 | -0.004457 | 0.000069 | -5.0783 | -0.002208 | 4 | 5 | -0.00362 | 30.12144 | 1 | 4.03203 | 3 | 435.000455 | 8000001 | 6 | 0.023662 | 0 | 0.003948 | 0 | 63.52318 | 3.29095 | -0.00362 | 6.11177 | 0.09331 | -0.003928 | 0.00728 | -15.8641 | -0.2668 | 0.010614 | 0.00139 | 3.3199 | 1,363.72 | 1 | 1 | 6 | -3.1089 | -7.4101 | 0.028831 | -3.7304 | -12.2464 | 0.006632 | 0.002823 | 0.002823 | 0.18837 | -0.000063 | 0.017549 | 0.24955 | -12.6665 | -0.00133 | 0 | 126.4482 | 0.03981 | 94.21839 | 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-14.082 | 2 | -0.002406 | 20.102705 | -10.0537 | -3.9269 | -0.00641 | 9.837681 | 0.00352 | 0.06912 | 25.16044 | 0.009074 | -0.007199 | 0.0035 | 51.19585 | 7.17814 | 9.37583 | 1.73411 | 0.0224 | 3.82151 | 0.010812 | 34.7347 | 49.3035 | 0.43197 | 40.539 | 40.539 | 1.0797 | 0.012886 | 2 | -0.002406 | -0.0279 | 4 | Si O2 | 3 | -0.007485 | 131.609531 | -99,108.735749 | "data_PCOD8000002\n_publ_section_title\n;\nStructure prediction by ZEFSAII (Michael W. Deem and Ramd(...TRUNCATED) | 5 | 1.906947 | -0.0065 | 34.7347 | 0.001638 | 127.1746 | 9.3576 | 0.006577 | 525.235 | -0.004897 | 19.112969 | 9.3576 | 55.245428 | 2.47584 | -3.8991 | -0.004897 | 0.06333 | -12,388.591969 | 3.74943 | 61.13145 | 6.97662 | 59.28031 | -3.9269 | 0.06333 | -0.00641 | 57.42917 | -0.02538 | -6.2402 | 89.9005 | 155.363035 | 0 | 41.9229 | 0.002707 | 0.8417 | 0.00352 | 32.0413 | 19.112969 | 1 | 0.037754 | 1 | 1.74813 | -0.001152 | -0.02538 | P 1 | 0.58085 | 22.46884 | 3.43239 | 3.44611 | 0 | 3.63217 | 6.830074 | -0.007485 | -0.0065 | -6.2402 | -0.007199 | 4 | 5 | 0.00898 | 27.85204 | 1 | 3.74595 | 3 | 418.563987 | 8000002 | 6 | 0.019533 | 0 | 0.005952 | 0 | 77.60654 | 3.52684 | 0.00898 | 6.76911 | 0.36858 | -0.001152 | -0.012137 | -14.082 | 0.8417 | 0.016666 | -0.0279 | 3.40089 | 1,001.59 | 1 | 1 | 6 | 1.0797 | -2.4363 | 0.017413 | -2.7064 | 6.3848 | 0.006577 | 0.003415 | 0.003415 | 0.38318 | 0.002707 | 0.011747 | 0.0894 | -6.4803 | 0.0035 | 0 | 83.9537 | 0.036008 | 60.00131 | 1.73245 | 49.3035 | -6.4803 | 0 | 28.7069 | 8000002 | PPT 1 | "{\"rank_sizes\":{\"4\":1,\"2\":16,\"3\":9,\"1\":8},\"incidence\":{\"4\":{\"2\":{\"1\":[{\"src_rank\(...TRUNCATED) | "{\"complex\":{\"rank_sizes\":{\"5\":1,\"4\":9,\"2\":8,\"3\":16,\"1\":24},\"incidence\":{\"5\":{\"4\(...TRUNCATED) |
-11.3438 | 2 | -0.006163 | 14.113031 | 11.2952 | 3.1486 | 0.00148 | 11.182055 | 0.001237 | 0.32776 | 26.52384 | -0.0042 | -0.003893 | -0.00009 | 78.82266 | 7.26105 | 10.3052 | 1.71231 | 0.0242 | 3.83856 | -0.001751 | 43.5469 | 46.3726 | 0.23933 | 39.9445 | 39.9445 | -8.6738 | 0.015162 | 2 | -0.006163 | 0.01061 | 4 | Si O2 | 3 | -0.00392 | 147.129019 | -99,122.373829 | "data_PCOD8000003\n_publ_section_title\n;\nStructure prediction by ZEFSAII (Michael W. Deem and Ramd(...TRUNCATED) | 5 | 1.874392 | 0.001762 | 43.5469 | 0.000748 | 101.1661 | -9.4645 | 0.002325 | 667.501 | 0.004872 | 18.786678 | -9.4645 | 121.027365 | 2.57122 | 1.2129 | 0.004872 | 0.1062 | -12,390.296729 | 3.8464 | 62.00562 | 7.09692 | 59.0514 | 3.1486 | 0.1062 | 0.00148 | 56.09717 | 0.02925 | -4.2387 | 111.163 | 38.823084 | 0 | 53.2782 | -0.004247 | 4.7646 | 0.001237 | 29.967 | 18.786678 | 1 | 0.044567 | 1 | 1.71885 | -0.005332 | 0.02925 | P 1 | 0.25853 | 25.42632 | 3.68288 | 3.22372 | 0 | 3.76153 | 8.687087 | -0.00392 | 0.001762 | -4.2387 | -0.003893 | 4 | 5 | 0.01263 | 27.62136 | 1 | 3.8464 | 3 | 425.833673 | 8000003 | 6 | 0.012687 | 0 | 0.00318 | 0 | 65.95555 | 3.38378 | 0.01263 | 6.9289 | 0.30686 | -0.005332 | -0.003759 | -11.3438 | 4.7646 | 0.016266 | 0.01061 | 3.41802 | 1,251.15 | 2 | 1 | 6 | -8.6738 | -0.6166 | 0.017826 | -0.1189 | 11.8028 | 0.002325 | 0.001092 | 0.001092 | 0.30897 | -0.004247 | 0.012911 | 0.35164 | -8.3689 | -0.00009 | 0 | 85.9934 | 0.036078 | 61.47667 | 1.73343 | 46.3726 | -8.3689 | 0 | 24.5458 | 8000003 | PPT 1 | "{\"rank_sizes\":{\"4\":1,\"2\":16,\"3\":9,\"1\":8},\"incidence\":{\"4\":{\"2\":{\"1\":[{\"src_rank\(...TRUNCATED) | "{\"complex\":{\"rank_sizes\":{\"5\":1,\"4\":9,\"2\":8,\"3\":16,\"1\":24},\"incidence\":{\"5\":{\"4\(...TRUNCATED) |
5.3014 | 2 | -0.011927 | 7.999367 | -9.533 | 5.4915 | 0.01055 | 9.085867 | -0.002257 | 0.26703 | 26.73598 | 0.009443 | -0.002578 | 0.01434 | 96.03583 | 7.39641 | 0 | 1.78007 | 0 | 4.08012 | 0.015097 | 27.9177 | 51.2944 | 0.19103 | 35.1845 | 35.1845 | 22.8607 | 0.013392 | 2 | -0.011927 | 0.26517 | 4 | Si O2 | 3 | -0.003903 | 67.569352 | -99,113.787175 | "data_PCOD8000004\n_publ_section_title\n;\nStructure prediction by ZEFSAII (Michael W. Deem and Ramd(...TRUNCATED) | 5 | 1.949106 | -0.005398 | 27.9177 | -0.043396 | 105.8065 | 5.0997 | 0.003397 | 0 | -0.008668 | 19.53552 | 5.0997 | 29.996703 | 2.37524 | 3.1755 | -0.008668 | 0.03071 | -12,389.223397 | 3.44387 | 63.37304 | 7.03663 | 60.87103 | 5.4915 | 0.03071 | 0.01055 | 58.36901 | 0.07459 | -8.1516 | 137.5624 | 68.315748 | 0.00944 | 0 | -0.002386 | 2.3588 | -0.002257 | 35.7453 | 19.53552 | 1 | 0.072878 | 1 | 1.71153 | -0.003604 | 0.07459 | P 1 | 0.2914 | 21.02091 | 3.28386 | 4.03939 | 36.5989 | 3.70345 | 12.235973 | -0.003903 | -0.005398 | -8.1516 | -0.002578 | 4 | 5 | 0.00595 | 32.45104 | null | 3.44387 | 3 | 409.510475 | 8000004 | 6 | 0.010413 | 0.0184 | -0.009522 | 458.533 | 74.66914 | 3.11639 | 0.00595 | 6.65744 | 0.2476 | -0.003604 | 0.000885 | 5.3014 | 2.3588 | 0.013497 | 0.26517 | 3.68267 | 0 | null | 1 | 6 | 22.8607 | 13.0474 | 0.017132 | -6.892 | -5.6527 | 0.003397 | 0.011369 | 0.011369 | 0.37478 | -0.002386 | 0 | 0.26911 | 4.9111 | 0.01434 | 893.723 | 98.1954 | 0.034932 | 74.09136 | 1.76654 | 51.2944 | 4.9111 | 7.53499 | 23.9348 | 8000004 | PPT 1 | "{\"rank_sizes\":{\"4\":3,\"2\":16,\"3\":11,\"1\":8},\"incidence\":{\"4\":{\"2\":{\"2\":[{\"src_rank(...TRUNCATED) | "{\"complex\":{\"rank_sizes\":{\"5\":3,\"4\":11,\"2\":8,\"3\":16,\"1\":24},\"incidence\":{\"5\":{\"4(...TRUNCATED) |
-1.1429 | 2 | -0.025933 | 9.933696 | 1.7624 | -18.3892 | 0.01016 | 9.625644 | 0.007444 | 0.31196 | 22.44378 | -0.006038 | -0.002547 | -0.01254 | 67.60705 | 6.7383 | 7.14502 | 1.74829 | 0.0174 | 3.68548 | 0.019923 | 24.8632 | 31.3208 | 0.23028 | 38.6545 | 38.6545 | -11.087 | 0.022751 | 2 | -0.025933 | -0.1983 | 4 | Si O2 | 3 | -0.006999 | 41.522446 | -99,148.091106 | "data_PCOD8000005\n_publ_section_title\n;\nStructure prediction by ZEFSAII (Michael W. Deem and Ramd(...TRUNCATED) | 5 | 1.943777 | 0.002128 | 24.8632 | -0.005171 | 57.6203 | -0.0907 | -0.003727 | 552.996 | -0.005195 | 19.482108 | -0.0907 | 89.999931 | 2.67697 | -12.9147 | -0.005195 | -0.13934 | -12,393.511388 | 3.33163 | 53.06 | 6.3574 | 48.64439 | -18.3892 | -0.13934 | 0.01016 | 44.22878 | 0.1301 | -1.2656 | 109.1379 | 118.979299 | 0 | 44.1388 | 0.013151 | 8.1879 | 0.007444 | 21.9683 | 19.482108 | 1 | 0.076397 | 1 | 1.73611 | -0.00345 | 0.1301 | P 1 | 0.30764 | 18.48276 | 3.08345 | 3.45345 | 0 | 3.39782 | 9.491482 | -0.006999 | 0.002128 | -1.2656 | -0.002547 | 4 | 5 | -0.0155 | 26.40479 | 1 | 3.33163 | 3 | 410.633195 | 8000005 | 6 | 0.014791 | 0 | 0.006604 | 0 | 43.95466 | 3.32449 | -0.0155 | 5.95218 | 0.17216 | -0.00345 | 0.003943 | -1.1429 | 8.1879 | 0.011058 | -0.1983 | 3.69632 | 1,074.9 | 1 | 1 | 6 | -11.087 | 0.326 | 0.02261 | -6.2131 | -7.9153 | -0.003727 | -0.005075 | -0.005075 | 0.47319 | 0.013151 | 0.008952 | 0.15164 | -10.2303 | -0.01254 | 0 | 121.1048 | 0.065167 | 90.42831 | 1.76918 | 31.3208 | -10.2303 | 0 | 18.9664 | 8000005 | PPT 1 | "{\"rank_sizes\":{\"4\":7,\"2\":16,\"3\":15,\"1\":8},\"incidence\":{\"4\":{\"2\":{\"5\":[{\"src_rank(...TRUNCATED) | "{\"complex\":{\"rank_sizes\":{\"5\":7,\"4\":15,\"2\":8,\"3\":16,\"1\":24},\"incidence\":{\"5\":{\"4(...TRUNCATED) |
9.5198 | 2 | 0.005895 | 9.101888 | -6.8121 | 18.1785 | 0.00421 | 9.359488 | -0.001847 | 0.15244 | 25.79938 | 0.005645 | -0.008809 | -0.00159 | 42.36432 | 7.14743 | 0 | 1.73428 | 0 | 3.87733 | -0.013111 | 35.8217 | 37.7327 | 0.60633 | 55.5513 | 55.5513 | 11.2982 | 0.016587 | 2 | 0.005895 | -0.03489 | 4 | Si O2 | 3 | -0.005197 | 81.888366 | -99,186.550431 | "data_PCOD8000006\n_publ_section_title\n;\nStructure prediction by ZEFSAII (Michael W. Deem and Ramd(...TRUNCATED) | 5 | 1.90264 | -0.002584 | 35.8217 | -0.008327 | 82.6756 | 9.8329 | -0.003341 | 0 | -0.002607 | 19.069807 | 9.8329 | 64.801355 | 2.19317 | 2.0147 | -0.002607 | 0.27516 | -12,398.318804 | 4.47801 | 59.06612 | 6.73738 | 51.97557 | 18.1785 | 0.27516 | 0.00421 | 44.88501 | -0.01991 | 11.111 | 81.6108 | 131.80709 | 0.021759 | 0 | -0.011703 | 0.0856 | -0.001847 | 40.364 | 19.069807 | 1 | 0.051976 | 1 | 1.71498 | -0.002215 | -0.01991 | P 1 | 0.31331 | 22.99195 | 3.47605 | 3.42738 | 47.0131 | 3.68216 | 9.40196 | -0.005197 | -0.002584 | 11.111 | -0.008809 | 4 | 5 | 0.02572 | 28.60681 | null | 4.43849 | 3 | 419.511309 | 8000006 | 6 | 0.023605 | 0.0414 | -0.000517 | 589.008 | 60.28916 | 3.18476 | 0.02572 | 6.3007 | 0.37318 | -0.002215 | 0.000852 | 9.5198 | 0.0856 | 0.014528 | -0.03489 | 3.44678 | 0 | null | 1 | 6 | 11.2982 | 3.4133 | 0.022279 | 11.7937 | 1.1373 | -0.003341 | 0.000927 | 0.000927 | 0.22016 | -0.011703 | 0 | 0.13352 | 13.8469 | -0.00159 | 1,120.66 | 109.0974 | 0.030738 | 68.83167 | 1.74459 | 37.7327 | 13.8469 | 17.3678 | 24.1649 | 8000006 | PPT 1 | "{\"rank_sizes\":{\"4\":3,\"2\":16,\"3\":11,\"1\":8},\"incidence\":{\"4\":{\"2\":{\"2\":[{\"src_rank(...TRUNCATED) | "{\"complex\":{\"rank_sizes\":{\"5\":3,\"4\":11,\"2\":8,\"3\":16,\"1\":24},\"incidence\":{\"5\":{\"4(...TRUNCATED) |
0.5008 | 2 | -0.006033 | 8.666861 | -2.0412 | 8.6512 | -0.01771 | 8.311922 | -0.005448 | 0.70494 | 29.67673 | 0.000856 | 0.000208 | 0.01276 | 87.68516 | 6.77469 | 0 | 1.82129 | 0 | 4.1197 | -0.00594 | 34.9373 | 29.2025 | -0.01114 | 22.0689 | 22.0689 | 22.1227 | 0.032103 | 2 | -0.006033 | 0.24939 | 4 | Si O2 | 3 | -0.006157 | 74.653954 | -99,125.690527 | "data_PCOD8000007\n_publ_section_title\n;\nStructure prediction by ZEFSAII (Michael W. Deem and Ramd(...TRUNCATED) | 5 | 2.02991 | -0.004859 | 34.9373 | 0.004441 | 55.5901 | 12.8966 | 0.006912 | 0 | -0.011394 | 20.345407 | 12.8966 | 49.474972 | 1.97705 | -0.1781 | -0.011394 | 0.28158 | -12,390.711316 | 3.26015 | 47.23535 | 6.43455 | 44.48548 | 8.6512 | 0.28158 | -0.01771 | 41.73561 | -0.10317 | -0.8565 | 115.592 | 107.795632 | 0.004828 | 0 | -0.000118 | 5.1908 | -0.005448 | 45.9627 | 20.345407 | 1 | 0.03378 | 1 | 1.75733 | -0.013154 | -0.10317 | P 1 | 0.19179 | 24.89817 | 3.50204 | 4.15645 | 27.4491 | 3.82337 | 9.815657 | -0.006157 | -0.004859 | -0.8565 | 0.000208 | 4 | 5 | 0.02922 | 34.4553 | null | 3.26005 | 3 | 393.20916 | 8000007 | 6 | 0.011404 | 0.0098 | 0.001346 | 343.898 | 31.14963 | 3.36813 | 0.02922 | 6.0754 | -0.01823 | -0.013154 | -0.002903 | 0.5008 | 5.1908 | 0.01866 | 0.24939 | 3.76798 | 0 | null | 1 | 6 | 22.1227 | -3.556 | 0.02396 | 9.5074 | 11.8972 | 0.006912 | 0.006104 | 0.006104 | 0.53989 | -0.000118 | 0 | 0.40976 | 11.1416 | 0.01276 | 698.079 | 81.5187 | 0.027251 | 53.58976 | 1.79498 | 29.2025 | 11.1416 | 3.85345 | 35.5329 | 8000007 | PPT 1 | "{\"rank_sizes\":{\"4\":6,\"2\":16,\"3\":14,\"1\":8},\"incidence\":{\"4\":{\"2\":{\"5\":[{\"src_rank(...TRUNCATED) | "{\"complex\":{\"rank_sizes\":{\"5\":6,\"4\":14,\"2\":8,\"3\":16,\"1\":24},\"incidence\":{\"5\":{\"4(...TRUNCATED) |
4.8542 | 2 | 0.069462 | 9.340671 | 35.7509 | 4.6674 | 0.0389 | 14.728179 | -0.042885 | -0.91545 | -15.99157 | 0.005833 | -0.001251 | 0.0113 | 142.27425 | 6.72363 | 0 | 1.95369 | 0 | 4.0818 | -0.056247 | 25.9098 | 48.4385 | 0.05267 | 23.6759 | 23.6759 | 3.0672 | -0.004255 | 2 | 0.069462 | 1.15948 | 4 | Si O2 | 3 | -0.002753 | 44.184387 | -74,355.713439 | "data_PCOD8000008\n_publ_section_title\n;\nStructure prediction by ZEFSAII (Michael W. Deem and Ramd(...TRUNCATED) | 5 | 2.322851 | -0.000166 | 25.9098 | 0.032257 | 69.5251 | -9.0231 | 0.059868 | 0 | -0.040651 | 23.281501 | -9.0231 | 152.549927 | 1.8524 | 17.3426 | -0.040651 | 1.46101 | -12,392.618906 | 2.5639 | 53.41364 | 2.40624 | 34.77284 | 4.6674 | 1.46101 | 0.0389 | 16.13204 | 0.9764 | -4.3442 | 182.2626 | 152.588992 | 0.000172 | 0 | -0.000516 | 42.703 | -0.042885 | 34.5099 | 23.281501 | 1 | -0.038412 | 1 | 1.92065 | 0.021738 | 0.9764 | P 1 | -0.64713 | -70.68867 | -5.5162 | 6.44504 | 0.837167 | -2.62368 | 9.361773 | -0.002753 | -0.000166 | -4.3442 | -0.001251 | 4 | 5 | 0.01575 | 38.70553 | null | 2.5639 | 3 | 257.715319 | 8000008 | 6 | 0.007029 | 0.0004 | -0.042087 | 13.9847 | -235.03674 | 5.24442 | 0.01575 | 5.79889 | 0.17793 | 0.021738 | -0.00337 | 4.8542 | 42.703 | 0.023746 | 1.15948 | 4.83908 | 0 | null | 1 | 6 | 3.0672 | 7.1034 | 0.061988 | -0.7311 | 34.1772 | 0.059868 | 0.039146 | 0.039146 | 0.39173 | -0.000516 | 0 | 5.10928 | -13.6505 | 0.0113 | 32.4842 | 32.8867 | -0.083538 | 42.11267 | 1.89259 | 48.4385 | -13.6505 | 0.103086 | 62.2138 | null | null | null | null |
-1.4819 | 2 | 0.012835 | 6.33247 | -20.3573 | -2.245 | -0.01931 | 8.571463 | -0.013078 | 0.30492 | 27.41957 | 0.003494 | -0.000881 | 0.01621 | 90.44236 | 6.52847 | 0 | 1.8339 | 0 | 3.7971 | -0.007333 | 41.1682 | 11.5084 | 0.05415 | 23.3049 | 23.3049 | 12.4636 | 0.012836 | 2 | 0.012835 | 0.11703 | 4 | Si O2 | 3 | -0.000623 | 61.677008 | -99,112.002929 | "data_PCOD8000009\n_publ_section_title\n;\nStructure prediction by ZEFSAII (Michael W. Deem and Ramd(...TRUNCATED) | 5 | 2.173885 | -0.004459 | 41.1682 | 0.000966 | 101.1736 | 4.7428 | 0.004528 | 0 | -0.001995 | 21.788441 | 4.7428 | 113.525103 | 1.44559 | -25.2834 | -0.001995 | 0.12051 | -12,389.000366 | 2.86485 | 50.8681 | 6.0794 | 43.79422 | -2.245 | 0.12051 | -0.01931 | 36.72033 | -0.4566 | -0.4656 | 99.5032 | 69.640694 | 0.000368 | 0 | 0.000421 | -5.1942 | -0.013078 | 26.536 | 21.788441 | 1 | 0.06162 | 1 | 1.8691 | -0.004961 | -0.4566 | P 1 | 0.04852 | 23.49273 | 3.28719 | 3.60646 | 4.22425 | 3.55131 | 11.230942 | -0.000623 | -0.004459 | -0.4656 | -0.000881 | 4 | 5 | 0.00732 | 31.34641 | null | 2.86485 | 3 | 367.167192 | 8000009 | 6 | 0.011057 | 0.0008 | 0.00838 | 52.9239 | 77.90406 | 4.30349 | 0.00732 | 5.59439 | 0.07967 | -0.004961 | 0.001796 | -1.4819 | -5.1942 | 0.016269 | 0.11703 | 4.05181 | 0 | null | 1 | 6 | 12.4636 | -1.7632 | 0.027233 | 0.1708 | -8.8867 | 0.004528 | -0.001374 | -0.001374 | 0.05633 | 0.000421 | 0 | 0.38645 | 21.0291 | 0.01621 | 115.05 | 105.1732 | 0.052956 | 61.46842 | 1.85041 | 11.5084 | 21.0291 | 0.293734 | 17.4965 | 8000009 | PPT 1 | "{\"rank_sizes\":{\"4\":9,\"2\":16,\"3\":17,\"1\":8},\"incidence\":{\"4\":{\"2\":{\"5\":[{\"src_rank(...TRUNCATED) | "{\"complex\":{\"rank_sizes\":{\"5\":9,\"4\":17,\"2\":8,\"3\":16,\"1\":24},\"incidence\":{\"5\":{\"4(...TRUNCATED) |
-8.3751 | 2 | 0.004228 | 12.042033 | -4.8527 | 0.1752 | 0.00632 | 12.543224 | -0.005742 | 0.00372 | 23.8807 | 0.004934 | -0.007124 | -0.0056 | 82.66627 | 7.40185 | 14.5289 | 1.70342 | 0.0334 | 3.90731 | 0.004811 | 25.1268 | 44.0196 | 0.39968 | 53.0793 | 53.0793 | -12.6926 | 0.014219 | 2 | 0.004228 | -0.01739 | 4 | Si O2 | 3 | -0.004028 | 143.80721 | -99,110.994292 | "data_PCOD8000010\n_publ_section_title\n;\nStructure prediction by ZEFSAII (Michael W. Deem and Ramd(...TRUNCATED) | 5 | 1.834908 | 0.004681 | 25.1268 | 0.012686 | 102.1073 | -20.0122 | 0.003233 | 728.877 | 0.011088 | 18.390937 | -20.0122 | 58.916079 | 2.83534 | -7.5167 | 0.011088 | 0.03132 | -12,388.874287 | 4.00891 | 63.18518 | 6.86442 | 54.62989 | 0.1752 | 0.03132 | 0.00632 | 46.07459 | 0.00972 | -11.2687 | 134.8551 | 144.696968 | 0 | 58.1771 | -0.005309 | -3.202 | -0.005742 | 33.878 | 18.390937 | 1 | 0.048948 | 1 | 1.68818 | -0.000066 | 0.00972 | P 1 | 0.28326 | 19.74466 | 3.28015 | 3.27554 | 0 | 3.60739 | 9.285424 | -0.004028 | 0.004681 | -11.2687 | -0.007124 | 4 | 5 | 0.00055 | 28.01674 | 1 | 3.91262 | 3 | 434.996871 | 8000010 | 6 | 0.012097 | 0 | 0.006959 | 0 | 70.32726 | 3.14021 | 0.00055 | 6.28117 | 0.58889 | -0.000066 | 0.001912 | -8.3751 | -3.202 | 0.017824 | -0.01739 | 3.25244 | 1,337.41 | 1 | 1 | 6 | -12.6926 | -1.5963 | 0.021704 | -1.1302 | -8.1346 | 0.003233 | 0.007087 | 0.007087 | 0.33296 | -0.005309 | 0.018203 | 0.00467 | 7.5252 | -0.0056 | 0 | 87.2529 | 0.033906 | 56.10529 | 1.71106 | 44.0196 | 7.5252 | 0 | 27.3039 | 8000010 | PPT 1 | "{\"rank_sizes\":{\"4\":4,\"2\":16,\"3\":12,\"1\":8},\"incidence\":{\"4\":{\"2\":{\"4\":[{\"src_rank(...TRUNCATED) | "{\"complex\":{\"rank_sizes\":{\"5\":4,\"4\":12,\"2\":8,\"3\":16,\"1\":24},\"incidence\":{\"5\":{\"4(...TRUNCATED) |
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