crystal_name stringlengths 7 7 | crystal_chemfile stringlengths 3.31k 4.52k | space_group_name_hm stringclasses 46
values | space_group_number_it int64 1 46 | chemical_formula_sum stringclasses 1
value | cell_volume float64 162 7.67k | cell_length_a float64 4.6 40.8 | cell_length_b float64 4.59 41.3 | cell_length_c float64 4.69 41.4 | cell_angle_alpha float64 11.3 169 | cell_angle_beta float64 8.78 171 | cell_angle_gamma float64 9.74 170 | density float64 0.91 3.22 | compressibility float64 -3.47 5.64 | total_gulp_energy float64 -397,091.1 -49,623.2 | gulp_energy_per_si_atom float64 -12,417.13 -12,388.05 | si_number_density float64 9.12 32.2 | framework_density float64 9.12 32.2 | bulk_modulus_Reuss float64 -3,562.45 238 | bulk_modulus_Voigt float64 -1,049.82 860 | bulk_modulus_Hill float64 -1,754.7 454 | shear_modulus_Reuss float64 -6,497.57 4.85k | shear_modulus_Voigt float64 -1,495.04 1.18k | shear_modulus_Hill float64 -3,238.75 2.44k | youngs_moduli_Reuss float64 -5,311.2 2.4k | youngs_moduli_Voigt float64 -383.75 3.64k | youngs_moduli_Hill float64 -2,092.81 6.28k | velocity_s_wave_Reuss float64 -56.98 49.6 | velocity_s_wave_Voigt float64 -27.42 22.5 | velocity_s_wave_Hill float64 -40.23 35.2 | velocity_p_wave_Reuss float64 0.41 65.6 | velocity_p_wave_Voigt float64 1.08 31.1 | velocity_p_wave_Hill float64 0.75 46.1 | poissons_ratio_x_y float64 -18.74 13.9 | poissons_ratio_x_z float64 -12.45 25.4 | poissons_ratio_y_x float64 -15.08 88.9 | poissons_ratio_y_z float64 -9.19 27.4 | poissons_ratio_z_x float64 -88.05 7.71 | poissons_ratio_z_y float64 -35.92 20.4 | elastic_constant_matrix_xx_xx float64 1 1 | elastic_constant_matrix_xx_yy float64 2 2 | elastic_constant_matrix_xx_zz float64 3 3 | elastic_constant_matrix_xx_yz float64 4 4 | elastic_constant_matrix_xx_xz float64 5 5 | elastic_constant_matrix_xx_xy float64 6 6 | elastic_constant_matrix_yy_xx float64 -401.1 1.43k | elastic_constant_matrix_yy_yy float64 -860.9 982 | elastic_constant_matrix_yy_zz float64 -683.59 871 | elastic_constant_matrix_yy_yz float64 -200.16 311 | elastic_constant_matrix_yy_xz float64 -348.66 488 | elastic_constant_matrix_yy_xy float64 -145.68 68.1 | elastic_constant_matrix_zz_xx float64 -860.9 982 | elastic_constant_matrix_zz_yy float64 -29.62 2.98k | elastic_constant_matrix_zz_zz float64 -235.57 2.26k | elastic_constant_matrix_zz_yz float64 -962.64 94 | elastic_constant_matrix_zz_xz float64 -107.31 345 | elastic_constant_matrix_zz_xy float64 -62.21 66.3 | elastic_constant_matrix_yz_xx float64 -683.59 871 | elastic_constant_matrix_yz_yy float64 -235.57 2.26k | elastic_constant_matrix_yz_zz float64 -299.29 1.83k | elastic_constant_matrix_yz_yz float64 -740.22 74 | elastic_constant_matrix_yz_xz float64 -283.58 314 | elastic_constant_matrix_yz_xy float64 -44.45 43.6 | elastic_constant_matrix_xz_xx float64 -200.16 311 | elastic_constant_matrix_xz_yy float64 -962.64 94 | elastic_constant_matrix_xz_zz float64 -740.22 74 | elastic_constant_matrix_xz_yz float64 -688.49 1.2k | elastic_constant_matrix_xz_xz float64 -132.99 92.8 | elastic_constant_matrix_xz_xy float64 -734.2 966 | elastic_constant_matrix_xy_xx float64 -348.66 488 | elastic_constant_matrix_xy_yy float64 -107.31 345 | elastic_constant_matrix_xy_zz float64 -251.15 314 | elastic_constant_matrix_xy_yz float64 -202.83 92.8 | elastic_constant_matrix_xy_xz float64 -692.15 548 | elastic_constant_matrix_xy_xy float64 -101.35 31.2 | elastic_compliance_matrix_xx_xx float64 1 1 | elastic_compliance_matrix_xx_yy float64 2 2 | elastic_compliance_matrix_xx_zz float64 3 3 | elastic_compliance_matrix_xx_yz float64 4 4 | elastic_compliance_matrix_xx_xz float64 5 5 | elastic_compliance_matrix_xx_xy float64 6 6 | elastic_compliance_matrix_yy_xx float64 -2.97 2.54 | elastic_compliance_matrix_yy_yy float64 -3.62 0.45 | elastic_compliance_matrix_yy_zz float64 -2.67 0.14 | elastic_compliance_matrix_yy_yz float64 -6.65 2.77 | elastic_compliance_matrix_yy_xz float64 -0.24 3.47 | elastic_compliance_matrix_yy_xy float64 -0.92 0.93 | elastic_compliance_matrix_zz_xx float64 -3.62 0.45 | elastic_compliance_matrix_zz_yy float64 -0.76 5.2 | elastic_compliance_matrix_zz_zz float64 -0.8 3.82 | elastic_compliance_matrix_zz_yz float64 -0.95 9.53 | elastic_compliance_matrix_zz_xz float64 -4.97 0.36 | elastic_compliance_matrix_zz_xy float64 -1.34 0.67 | elastic_compliance_matrix_yz_xx float64 -2.67 0.14 | elastic_compliance_matrix_yz_yy float64 -0.8 3.82 | elastic_compliance_matrix_yz_zz float64 -0.51 2.84 | elastic_compliance_matrix_yz_yz float64 -1.84 7.03 | elastic_compliance_matrix_yz_xz float64 -3.67 0.81 | elastic_compliance_matrix_yz_xy float64 -0.99 0.1 | elastic_compliance_matrix_xz_xx float64 -6.65 2.77 | elastic_compliance_matrix_xz_yy float64 -0.95 9.53 | elastic_compliance_matrix_xz_zz float64 -1.84 7.03 | elastic_compliance_matrix_xz_yz float64 -2.53 17.6 | elastic_compliance_matrix_xz_xz float64 -9.15 1.02 | elastic_compliance_matrix_xz_xy float64 -4.79 2.57 | elastic_compliance_matrix_xy_xx float64 -0.24 3.47 | elastic_compliance_matrix_xy_yy float64 -4.97 0.36 | elastic_compliance_matrix_xy_zz float64 -3.67 0.81 | elastic_compliance_matrix_xy_yz float64 -9.15 1.02 | elastic_compliance_matrix_xy_xz float64 -3.33 4.81 | elastic_compliance_matrix_xy_xy float64 -0.32 1.28 | static_dielectric_constant_tensor_x_x float64 -183.24 33.4 | static_dielectric_constant_tensor_x_y float64 -17.95 32.1 | static_dielectric_constant_tensor_x_z float64 -53.42 25.1 | static_dielectric_constant_tensor_y_x float64 -17.95 32.1 | static_dielectric_constant_tensor_y_y float64 -58.25 79.9 | static_dielectric_constant_tensor_y_z float64 -30.26 42.9 | static_dielectric_constant_tensor_z_x float64 -53.42 25.1 | static_dielectric_constant_tensor_z_y float64 -30.26 42.9 | static_dielectric_constant_tensor_z_z float64 -29.96 101 | high_freq_dielectric_constant_tensor_x_x float64 1.52 2.43 | high_freq_dielectric_constant_tensor_x_y float64 -0.05 0.04 | high_freq_dielectric_constant_tensor_x_z float64 -0.08 0.07 | high_freq_dielectric_constant_tensor_y_x float64 -0.05 0.04 | high_freq_dielectric_constant_tensor_y_y float64 1.52 2.47 | high_freq_dielectric_constant_tensor_y_z float64 -0.06 0.05 | high_freq_dielectric_constant_tensor_z_x float64 -0.08 0.07 | high_freq_dielectric_constant_tensor_z_y float64 -0.06 0.05 | high_freq_dielectric_constant_tensor_z_z float64 1.52 2.39 | Di_largest_included_sphere float64 0.99 8.82 | Df_largest_free_sphere float64 0 6.53 | Dif_largest_included_sphere_along_free_path float64 0.74 8.82 | ASA_A2 float64 0 1.42k | ASA_m2_cm3 float64 0 2.29k | ASA_m2_g float64 0 1.63k | NASA_A2 float64 0 1.14k | NASA_m2_cm3 float64 0 1.77k | NASA_m2_g float64 0 1.02k | AV_A3 float64 0 1.14k | AV_vol_frac float64 0 0.22 | AV_cm3_g float64 0 0.15 | NAV_A3 float64 0 884 | NAV_vol_frac float64 0 0.13 | NAV_cm3_g float64 0 10 | n_channels int64 1 8 ⌀ | channel_dim int64 1 3 ⌀ | tiling_name stringlengths 7 7 | tiling_type stringclasses 2
values | crystal_tiling_periodic_complex_embedding stringlengths 244k 3.44M |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
8000006 | "data_PCOD8000006\n_publ_section_title\n;\nStructure prediction by ZEFSAII (Michael W. Deem and Ramd(...TRUNCATED) | P 1 | 1 | Si O2 | 419.511309 | 9.101888 | 9.40196 | 9.359488 | 64.801355 | 131.80709 | 81.888366 | 1.90264 | 0.022279 | -99,186.550431 | -12,398.318804 | 19.069807 | 19.069807 | 44.88501 | 59.06612 | 51.97557 | 22.99195 | 28.60681 | 25.79938 | 60.28916 | 68.83167 | 42.36432 | 3.47605 | 3.87733 | 3.68216 | 6.3007 | 7.14743 | 6.73738 | 0.15244 | 0.22016 | 0.13352 | 0.37318 | 0.31331 | 0.60633 | 1 | 2 | 3 | 4 | 5 | 6 | 82.6756 | 35.8217 | 37.7327 | 9.5198 | 9.8329 | -6.8121 | 35.8217 | 109.0974 | 55.5513 | 13.8469 | 11.111 | 2.0147 | 37.7327 | 55.5513 | 81.6108 | 11.2982 | 18.1785 | 1.1373 | 9.5198 | 13.8469 | 11.2982 | 40.364 | 0.0856 | 11.7937 | 9.8329 | 11.111 | 18.1785 | 0.0856 | 24.1649 | 3.4133 | 1 | 2 | 3 | 4 | 5 | 6 | 0.016587 | -0.002215 | -0.005197 | -0.003341 | -0.002607 | 0.005645 | -0.002215 | 0.014528 | -0.008809 | -0.001847 | 0.000927 | -0.000517 | -0.005197 | -0.008809 | 0.023605 | -0.002584 | -0.011703 | 0.000852 | -0.003341 | -0.001847 | -0.002584 | 0.030738 | 0.005895 | -0.013111 | -0.002607 | 0.000927 | -0.011703 | 0.005895 | 0.051976 | -0.008327 | 3.18476 | -0.01991 | 0.27516 | -0.01991 | 3.44678 | -0.03489 | 0.27516 | -0.03489 | 3.42738 | 1.71498 | 0.00421 | 0.02572 | 0.00421 | 1.74459 | -0.00159 | 0.02572 | -0.00159 | 1.73428 | 4.47801 | 2.19317 | 4.43849 | 0 | 0 | 0 | 47.0131 | 1,120.66 | 589.008 | 0 | 0 | 0 | 17.3678 | 0.0414 | 0.021759 | null | null | 8000006 | PPT 1 | "{\"complex\":{\"rank_sizes\":{\"1\":8,\"2\":16,\"3\":11,\"4\":3},\"incidence\":{\"1\":{\"2\":{\"1\"(...TRUNCATED) |
8000010 | "data_PCOD8000010\n_publ_section_title\n;\nStructure prediction by ZEFSAII (Michael W. Deem and Ramd(...TRUNCATED) | P 1 | 1 | Si O2 | 434.996871 | 12.042033 | 9.285424 | 12.543224 | 58.916079 | 144.696968 | 143.80721 | 1.834908 | 0.021704 | -99,110.994292 | -12,388.874287 | 18.390937 | 18.390937 | 46.07459 | 63.18518 | 54.62989 | 19.74466 | 28.01674 | 23.8807 | 70.32726 | 56.10529 | 82.66627 | 3.28015 | 3.90731 | 3.60739 | 6.28117 | 7.40185 | 6.86442 | 0.00372 | 0.33296 | 0.00467 | 0.58889 | 0.28326 | 0.39968 | 1 | 2 | 3 | 4 | 5 | 6 | 102.1073 | 25.1268 | 44.0196 | -8.3751 | -20.0122 | -4.8527 | 25.1268 | 87.2529 | 53.0793 | 7.5252 | -11.2687 | -7.5167 | 44.0196 | 53.0793 | 134.8551 | -12.6926 | 0.1752 | -8.1346 | -8.3751 | 7.5252 | -12.6926 | 33.878 | -3.202 | -1.1302 | -20.0122 | -11.2687 | 0.1752 | -3.202 | 27.3039 | -1.5963 | 1 | 2 | 3 | 4 | 5 | 6 | 0.014219 | -0.000066 | -0.004028 | 0.003233 | 0.011088 | 0.004934 | -0.000066 | 0.017824 | -0.007124 | -0.005742 | 0.007087 | 0.006959 | -0.004028 | -0.007124 | 0.012097 | 0.004681 | -0.005309 | 0.001912 | 0.003233 | -0.005742 | 0.004681 | 0.033906 | 0.004228 | 0.004811 | 0.011088 | 0.007087 | -0.005309 | 0.004228 | 0.048948 | 0.012686 | 3.14021 | 0.00972 | 0.03132 | 0.00972 | 3.25244 | -0.01739 | 0.03132 | -0.01739 | 3.27554 | 1.68818 | 0.00632 | 0.00055 | 0.00632 | 1.71106 | -0.0056 | 0.00055 | -0.0056 | 1.70342 | 4.00891 | 2.83534 | 3.91262 | 58.1771 | 1,337.41 | 728.877 | 0 | 0 | 0 | 14.5289 | 0.0334 | 0.018203 | 0 | 0 | 0 | 1 | 1 | 8000010 | PPT 1 | "{\"complex\":{\"rank_sizes\":{\"1\":8,\"2\":16,\"3\":12,\"4\":4},\"incidence\":{\"1\":{\"2\":{\"1\"(...TRUNCATED) |
8000020 | "data_PCOD8000020\n_publ_section_title\n;\nStructure prediction by ZEFSAII (Michael W. Deem and Ramd(...TRUNCATED) | P 1 | 1 | Si O2 | 380.859919 | 13.695164 | 12.285052 | 6.894187 | 136.352311 | 42.516233 | 149.843698 | 2.095729 | 0.024446 | -99,134.015783 | -12,391.751973 | 21.005098 | 21.005098 | 40.9066 | 81.34213 | 61.12436 | 16.4311 | 32.80222 | 24.61666 | 23.98886 | 77.3724 | 23.65934 | 2.7999 | 3.95604 | 3.42707 | 5.47444 | 7.72502 | 6.69498 | 0.75635 | 0.55782 | 0.2345 | 0.06774 | 0.56559 | 0.22153 | 1 | 2 | 3 | 4 | 5 | 6 | 121.9112 | 84.0433 | 65.2204 | 21.8869 | 52.8062 | 2.4916 | 84.0433 | 145.31 | 49.6614 | 18.0413 | 27.0397 | 13.3036 | 65.2204 | 49.6614 | 67.0079 | -2.6721 | 31.4968 | 2.9478 | 21.8869 | 18.0413 | -2.6721 | 31.2096 | 6.1957 | 5.688 | 52.8062 | 27.0397 | 31.4968 | 6.1957 | 48.0493 | 8.018 | 1 | 2 | 3 | 4 | 5 | 6 | 0.041686 | -0.009775 | -0.023577 | -0.022812 | -0.023663 | 0.010471 | -0.009775 | 0.012925 | -0.002863 | -0.001269 | 0.006277 | -0.004597 | -0.023577 | -0.002863 | 0.042267 | 0.02295 | -0.002563 | -0.003474 | -0.022812 | -0.001269 | 0.02295 | 0.051154 | 0.005531 | -0.008303 | -0.023663 | 0.006277 | -0.002563 | 0.005531 | 0.046008 | -0.010526 | 4.16952 | 0.47802 | 0.60032 | 0.47802 | 3.96096 | 0.02851 | 0.60032 | 0.02851 | 4.02483 | 1.82177 | 0.02922 | 0.02976 | 0.02922 | 1.81522 | -0.00673 | 0.02976 | -0.00673 | 1.82376 | 2.81596 | 1.41625 | 2.81235 | 0 | 0 | 0 | 11.4984 | 301.906 | 144.059 | 0 | 0 | 0 | 0.685548 | 0.0018 | 0.000859 | null | null | 8000020 | PPT 1 | "{\"complex\":{\"rank_sizes\":{\"1\":8,\"2\":16,\"3\":13,\"4\":5},\"incidence\":{\"1\":{\"2\":{\"1\"(...TRUNCATED) |
8000022 | "data_PCOD8000022\n_publ_section_title\n;\nStructure prediction by ZEFSAII (Michael W. Deem and Ramd(...TRUNCATED) | P 1 | 1 | Si O2 | 283.626731 | 7.429162 | 7.257583 | 9.066747 | 86.874933 | 48.195001 | 59.828722 | 2.814189 | 0.022444 | -99,262.928087 | -12,407.866011 | 28.206086 | 28.206086 | 44.55472 | 62.7967 | 53.67571 | 35.83932 | 47.87991 | 41.85961 | 55.45075 | 73.43636 | 134.78814 | 3.56845 | 4.12455 | 3.85653 | 5.7279 | 6.70778 | 6.23712 | 0.22688 | 0.5908 | 0.17132 | 0.11326 | 0.24305 | 0.06171 | 1 | 2 | 3 | 4 | 5 | 6 | 80.3874 | 24.3046 | 51.9841 | -19.0037 | 12.4865 | -15.2487 | 24.3046 | 97.4026 | 31.1022 | -14.6294 | -15.5208 | -12.5781 | 51.9841 | 31.1022 | 172.5985 | -15.1244 | 1.3036 | -16.1034 | -19.0037 | -14.6294 | -15.1244 | 62.9349 | -4.9873 | -0.7951 | 12.4865 | -15.5208 | 1.3036 | -4.9873 | 48.2213 | -18.7583 | 1 | 2 | 3 | 4 | 5 | 6 | 0.018034 | -0.00309 | -0.004383 | 0.003339 | -0.004512 | 0.001769 | -0.00309 | 0.013617 | -0.00084 | 0.0027 | 0.007585 | 0.005399 | -0.004383 | -0.00084 | 0.007419 | 0.00038 | 0.001244 | 0.001391 | 0.003339 | 0.0027 | 0.00038 | 0.017915 | 0.003209 | 0.003502 | -0.004512 | 0.007585 | 0.001244 | 0.003209 | 0.029627 | 0.012804 | 5.11399 | 0.0831 | 0.56726 | 0.0831 | 5.84831 | -0.39983 | 0.56726 | -0.39983 | 5.3772 | 2.12658 | 0.00932 | 0.03612 | 0.00932 | 2.22395 | -0.02562 | 0.03612 | -0.02562 | 2.15849 | 2.05903 | 0.77361 | 2.05381 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 8000022 | NT | "{\"complex\":{\"rank_sizes\":{\"1\":8,\"2\":16,\"3\":11,\"4\":3},\"incidence\":{\"1\":{\"2\":{\"1\"(...TRUNCATED) |
8000023 | "data_PCOD8000023\n_publ_section_title\n;\nStructure prediction by ZEFSAII (Michael W. Deem and Ramd(...TRUNCATED) | P 1 | 1 | Si O2 | 290.38428 | 9.07617 | 15.680841 | 8.201169 | 146.103946 | 32.44309 | 150.07426 | 2.061525 | 0.026126 | -74,387.777052 | -12,397.962842 | 20.662276 | 20.662276 | 38.27648 | 57.35271 | 47.81459 | 24.93688 | 37.88938 | 31.41313 | 92.69005 | 47.47071 | 106.57764 | 3.47779 | 4.28687 | 3.90335 | 5.88997 | 7.23329 | 6.59591 | 0.21703 | -0.0448 | 0.42376 | 0.36282 | -0.03896 | 0.1616 | 1 | 2 | 3 | 4 | 5 | 6 | 143.5787 | 46.6033 | 18.2543 | 19.4862 | -9.854 | 24.7453 | 46.6033 | 79.3575 | 18.0259 | 3.29 | -1.0763 | 29.893 | 18.2543 | 18.0259 | 127.4713 | 15.5776 | -5.9709 | -6.342 | 19.4862 | 3.29 | 15.5776 | 29.0803 | 10.7736 | -5.005 | -9.854 | -1.0763 | -5.9709 | 10.7736 | 30.8213 | -4.9214 | 1 | 2 | 3 | 4 | 5 | 6 | 0.010789 | -0.004572 | 0.00042 | -0.009874 | 0.006244 | -0.003625 | -0.004572 | 0.021066 | -0.003404 | 0.001698 | -0.004155 | -0.013627 | 0.00042 | -0.003404 | 0.009383 | -0.005975 | 0.004488 | 0.003543 | -0.009874 | 0.001698 | -0.005975 | 0.053388 | -0.021666 | 0.007834 | 0.006244 | -0.004155 | 0.004488 | -0.021666 | 0.043143 | 0.002527 | 4.3327 | 0.90114 | -0.19518 | 0.90114 | 3.91249 | -0.16192 | -0.19518 | -0.16192 | 3.86777 | 1.81135 | 0.04469 | -0.00841 | 0.04469 | 1.78819 | -0.00624 | -0.00841 | -0.00624 | 1.82453 | 3.27252 | 2.17617 | 3.27252 | 0 | 0 | 0 | 15.3182 | 527.515 | 255.888 | 0 | 0 | 0 | 2.4973 | 0.0086 | 0.004172 | null | null | 8000023 | NT | "{\"complex\":{\"rank_sizes\":{\"1\":6,\"2\":12,\"3\":13,\"4\":7},\"incidence\":{\"1\":{\"2\":{\"1\"(...TRUNCATED) |
8000025 | "data_PCOD8000025\n_publ_section_title\n;\nStructure prediction by ZEFSAII (Michael W. Deem and Ramd(...TRUNCATED) | P 1 | 1 | Si O2 | 453.183697 | 10.081054 | 7.619611 | 7.615764 | 120.460949 | 112.401148 | 67.654616 | 1.761271 | 0.045037 | -99,124.541601 | -12,390.5677 | 17.652886 | 17.652886 | 22.20377 | 28.47539 | 25.33958 | -1.99077 | 19.38203 | 8.69563 | 29.86714 | -2.74901 | -2.72818 | -1.0631 | 3.31713 | 2.22184 | 3.33142 | 5.5531 | 4.57904 | -0.06827 | 0.0538 | 0.74174 | 1.02593 | -0.58897 | 1.03376 | 1 | 2 | 3 | 4 | 5 | 6 | 55.3505 | 9.9405 | -7.2773 | -11.2743 | 5.1587 | -10.8675 | 9.9405 | 57.0592 | 35.5251 | -11.1357 | 3.0808 | 6.5008 | -7.2773 | 35.5251 | 67.4921 | 16.767 | -5.721 | -2.1741 | -11.2743 | -11.1357 | 16.767 | 20.2347 | 5.2483 | -0.6833 | 5.1587 | 3.0808 | -5.721 | 5.2483 | 17.2824 | 3.4674 | 1 | 2 | 3 | 4 | 5 | 6 | 0.033482 | -0.024835 | 0.01972 | -0.008117 | -0.006216 | 0.04806 | -0.024835 | -0.363768 | 0.376049 | -0.616542 | 0.363668 | 0.101209 | 0.01972 | 0.376049 | -0.366545 | 0.610448 | -0.356988 | -0.112898 | -0.008117 | -0.616542 | 0.610448 | -0.936611 | 0.554529 | 0.220831 | -0.006216 | 0.363668 | -0.356988 | 0.554529 | -0.259862 | -0.158605 | 3.19257 | 0.14741 | -0.07332 | 0.14741 | 3.38085 | -0.04867 | -0.07332 | -0.04867 | 3.28657 | 1.67083 | 0.00487 | -0.00251 | 0.00487 | 1.67977 | 0.00028 | -0.00251 | 0.00028 | 1.67994 | 3.9371 | 2.83268 | 3.86398 | 75.5921 | 1,668.02 | 947.062 | 0 | 0 | 0 | 18.9431 | 0.0418 | 0.023733 | 0 | 0 | 0 | 1 | 3 | 8000025 | PPT 1 | "{\"complex\":{\"rank_sizes\":{\"1\":8,\"2\":16,\"3\":11,\"4\":3},\"incidence\":{\"1\":{\"2\":{\"1\"(...TRUNCATED) |
8000026 | "data_PCOD8000026\n_publ_section_title\n;\nStructure prediction by ZEFSAII (Michael W. Deem and Ramd(...TRUNCATED) | P 1 | 1 | Si O2 | 338.934525 | 9.177967 | 11.935876 | 7.683487 | 59.953353 | 92.98439 | 42.365657 | 2.354966 | 0.042762 | -99,157.208612 | -12,394.651077 | 23.603378 | 23.603378 | 23.38527 | 43.9134 | 33.64934 | 19.49005 | 33.37533 | 26.43269 | 75.1387 | 29.77715 | 132.26575 | 2.87667 | 3.76441 | 3.35007 | 4.57851 | 6.12694 | 5.40843 | 0.05272 | 0.16383 | 0.13304 | 0.37509 | 0.09307 | 0.08444 | 1 | 2 | 3 | 4 | 5 | 6 | 96.4189 | 11.7181 | 25.9161 | 3.2513 | -14.5872 | -10.8405 | 11.7181 | 38.7618 | 18.7086 | -11.5515 | -4.3301 | -3.016 | 25.9161 | 18.7086 | 147.3544 | -3.5405 | -11.7445 | -4.5307 | 3.2513 | -11.5515 | -3.5405 | 29.5654 | -4.4501 | -2.8722 | -14.5872 | -4.3301 | -11.7445 | -4.4501 | 47.958 | -8.6301 | 1 | 2 | 3 | 4 | 5 | 6 | 0.013309 | -0.001771 | -0.001239 | -0.000125 | 0.00595 | 0.013207 | -0.001771 | 0.033583 | -0.002836 | 0.01485 | 0.005198 | 0.011233 | -0.001239 | -0.002836 | 0.007561 | 0.000364 | 0.001603 | 0.001945 | -0.000125 | 0.01485 | 0.000364 | 0.042628 | 0.008447 | 0.017227 | 0.00595 | 0.005198 | 0.001603 | 0.008447 | 0.028971 | 0.025919 | 4.35874 | 0.04529 | 0.00362 | 0.04529 | 3.99063 | -0.23717 | 0.00362 | -0.23717 | 4.79414 | 1.93125 | 0.00022 | 0.00226 | 0.00022 | 1.90212 | -0.00658 | 0.00226 | -0.00658 | 1.96301 | 2.50628 | 1.01317 | 2.21299 | 0 | 0 | 0 | 0.221043 | 6.52172 | 2.76936 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 8000026 | PPT 1 | "{\"complex\":{\"rank_sizes\":{\"1\":8,\"2\":16,\"3\":17,\"4\":9},\"incidence\":{\"1\":{\"2\":{\"1\"(...TRUNCATED) |
8000028 | "data_PCOD8000028\n_publ_section_title\n;\nStructure prediction by ZEFSAII (Michael W. Deem and Ramd(...TRUNCATED) | P 1 | 1 | Si O2 | 318.665644 | 6.884455 | 7.075468 | 7.67966 | 76.188138 | 61.426476 | 85.759778 | 2.504754 | 0.03258 | -99,169.363835 | -12,396.170479 | 25.104681 | 25.104681 | 30.69347 | 79.37137 | 55.03242 | 27.02321 | 45.3949 | 36.20906 | 40.71863 | 57.36235 | 95.55512 | 3.28445 | 4.25694 | 3.80191 | 5.16103 | 7.47307 | 6.42195 | -0.20987 | 0.64731 | -0.14897 | 0.65196 | 0.27583 | 0.39138 | 1 | 2 | 3 | 4 | 5 | 6 | 75.1147 | 30.0259 | 57.3624 | 6.7061 | 30.1459 | -19.0425 | 30.0259 | 134.209 | 71.5361 | 19.5086 | 10.8243 | -43.7486 | 57.3624 | 71.5361 | 187.1699 | 29.5547 | 33.8877 | -6.047 | 6.7061 | 19.5086 | 29.5547 | 58.2064 | 2.6423 | -1.9094 | 30.1459 | 10.8243 | 33.8877 | 2.6423 | 52.2359 | -3.7063 | 1 | 2 | 3 | 4 | 5 | 6 | 0.024559 | 0.003659 | -0.006774 | 0.0003 | -0.009503 | 0.014785 | 0.003659 | 0.017433 | -0.006823 | -0.002122 | 0.000307 | 0.021106 | -0.006774 | -0.006823 | 0.010465 | -0.002484 | -0.002056 | -0.010084 | 0.0003 | -0.002122 | -0.002484 | 0.019027 | 0.000796 | -0.001683 | -0.009503 | 0.000307 | -0.002056 | 0.000796 | 0.0257 | -0.002227 | 4.64782 | 0.17737 | 0.24609 | 0.17737 | 4.65808 | -0.07917 | 0.24609 | -0.07917 | 4.91106 | 2.01754 | 0.01405 | 0.00941 | 0.01405 | 2.01536 | -0.00378 | 0.00941 | -0.00378 | 1.9918 | 2.55819 | 0.90065 | 2.34287 | 0 | 0 | 0 | 1.05005 | 32.9515 | 13.1557 | 0 | 0 | 0 | 0 | 0 | 0 | null | null | 8000028 | PPT 1 | "{\"complex\":{\"rank_sizes\":{\"1\":8,\"2\":16,\"3\":9,\"4\":1},\"incidence\":{\"1\":{\"2\":{\"1\":(...TRUNCATED) |
8000031 | "data_PCOD8000031\n_publ_section_title\n;\nStructure prediction by ZEFSAII (Michael W. Deem and Ramd(...TRUNCATED) | P 1 | 1 | Si O2 | 379.530159 | 12.09368 | 6.422271 | 13.923516 | 44.0054 | 30.669886 | 55.280994 | 2.103072 | 0.016783 | -99,145.952938 | -12,393.244117 | 21.078693 | 21.078693 | 59.5853 | 65.79897 | 62.69213 | 21.2733 | 29.58123 | 25.42726 | 80.45322 | 49.1882 | 53.1272 | 3.18029 | 3.75022 | 3.47695 | 6.46645 | 7.0736 | 6.77683 | 0.20372 | 0.15127 | 0.3332 | 0.5531 | 0.22908 | 0.5121 | 1 | 2 | 3 | 4 | 5 | 6 | 106.9705 | 48.4804 | 38.9173 | 3.373 | 7.4997 | 0.7714 | 48.4804 | 101.5017 | 57.2723 | 3.0317 | 17.7356 | -6.5119 | 38.9173 | 57.2723 | 94.3785 | 5.4371 | 4.3008 | -13.3959 | 3.373 | 3.0317 | 5.4371 | 33.3161 | -8.9043 | 5.095 | 7.4997 | 17.7356 | 4.3008 | -8.9043 | 23.2143 | -12.7557 | 1 | 2 | 3 | 4 | 5 | 6 | 0.01243 | -0.004142 | -0.002847 | -0.000544 | -0.0019 | -0.002488 | -0.004142 | 0.02033 | -0.010411 | -0.003319 | -0.016311 | -0.005046 | -0.002847 | -0.010411 | 0.018823 | -0.000496 | 0.009631 | 0.008071 | -0.000544 | -0.003319 | -0.000496 | 0.034767 | 0.016155 | 0.000028 | -0.0019 | -0.016311 | 0.009631 | 0.016155 | 0.072973 | 0.022582 | 4.08777 | -0.51145 | 0.2457 | -0.51145 | 4.3804 | -0.21521 | 0.2457 | -0.21521 | 3.47064 | 1.84341 | -0.01763 | 0.01764 | -0.01763 | 1.83459 | -0.01071 | 0.01764 | -0.01071 | 1.79111 | 3.08249 | 1.51884 | 3.08249 | 0 | 0 | 0 | 14.0158 | 369.294 | 175.598 | 0 | 0 | 0 | 1.13859 | 0.003 | 0.001426 | null | null | 8000031 | PPT 1 | "{\"complex\":{\"rank_sizes\":{\"1\":8,\"2\":16,\"3\":9,\"4\":1},\"incidence\":{\"1\":{\"2\":{\"1\":(...TRUNCATED) |
8000033 | "data_PCOD8000033\n_publ_section_title\n;\nStructure prediction by ZEFSAII (Michael W. Deem and Ramd(...TRUNCATED) | P 1 | 1 | Si O2 | 394.063366 | 9.192209 | 9.116013 | 9.063686 | 133.01179 | 63.909952 | 84.112602 | 2.02551 | 0.029119 | -99,132.336774 | -12,391.542097 | 20.301306 | 20.301306 | 34.34193 | 53.4167 | 43.87931 | 22.60806 | 30.19572 | 26.40189 | 39.79984 | 51.64462 | 44.88001 | 3.34072 | 3.86084 | 3.61016 | 5.64211 | 6.80028 | 6.24809 | 0.19962 | 0.68405 | 0.15384 | -0.01263 | 0.60662 | -0.01453 | 1 | 2 | 3 | 4 | 5 | 6 | 87.9264 | 31.5069 | 61.3204 | 4.7627 | 6.0222 | -22.8234 | 31.5069 | 76.2975 | 21.1365 | -1.6885 | 3.7111 | -28.3097 | 61.3204 | 21.1365 | 88.5987 | 5.1239 | 8.9762 | -15.3737 | 4.7627 | -1.6885 | 5.1239 | 30.5134 | -8.9174 | 0.0617 | 6.0222 | 3.7111 | 8.9762 | -8.9174 | 37.1178 | 0.3834 | 1 | 2 | 3 | 4 | 5 | 6 | 0.025126 | -0.003865 | -0.015242 | -0.00173 | -0.000484 | 0.006206 | -0.003865 | 0.019363 | 0.000281 | 0.00125 | -0.001206 | 0.012538 | -0.015242 | 0.000281 | 0.022282 | -0.002374 | -0.003515 | 0.000112 | -0.00173 | 0.00125 | -0.002374 | 0.036277 | 0.009458 | -0.001254 | -0.000484 | -0.001206 | -0.003515 | 0.009458 | 0.030294 | -0.003007 | 3.63973 | -0.245 | 0.03028 | -0.245 | 3.85236 | 0.04028 | 0.03028 | 0.04028 | 3.37936 | 1.78777 | -0.02038 | 0.00159 | -0.02038 | 1.79847 | 0.00298 | 0.00159 | 0.00298 | 1.77283 | 3.34542 | 2.26898 | 3.29825 | 0 | 0 | 0 | 31.8254 | 807.621 | 398.727 | 0 | 0 | 0 | 4.17707 | 0.0106 | 0.005233 | null | null | 8000033 | PPT 1 | "{\"complex\":{\"rank_sizes\":{\"1\":8,\"2\":16,\"3\":15,\"4\":7},\"incidence\":{\"1\":{\"2\":{\"1\"(...TRUNCATED) |
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