crystal_name string | crystal_chemfile string | space_group_name_hm string | space_group_number_it int64 | chemical_formula_sum string | cell_volume float64 | cell_length_a float64 | cell_length_b float64 | cell_length_c float64 | cell_angle_alpha float64 | cell_angle_beta float64 | cell_angle_gamma float64 | density float64 | compressibility float64 | total_gulp_energy float64 | gulp_energy_per_si_atom float64 | si_number_density float64 | framework_density float64 | bulk_modulus_Reuss float64 | bulk_modulus_Voigt float64 | bulk_modulus_Hill float64 | shear_modulus_Reuss float64 | shear_modulus_Voigt float64 | shear_modulus_Hill float64 | youngs_moduli_Reuss float64 | youngs_moduli_Voigt float64 | youngs_moduli_Hill float64 | velocity_s_wave_Reuss float64 | velocity_s_wave_Voigt float64 | velocity_s_wave_Hill float64 | velocity_p_wave_Reuss float64 | velocity_p_wave_Voigt float64 | velocity_p_wave_Hill float64 | poissons_ratio_x_y float64 | poissons_ratio_x_z float64 | poissons_ratio_y_x float64 | poissons_ratio_y_z float64 | poissons_ratio_z_x float64 | poissons_ratio_z_y float64 | elastic_constant_matrix_xx_xx float64 | elastic_constant_matrix_xx_yy float64 | elastic_constant_matrix_xx_zz float64 | elastic_constant_matrix_xx_yz float64 | elastic_constant_matrix_xx_xz float64 | elastic_constant_matrix_xx_xy float64 | elastic_constant_matrix_yy_xx float64 | elastic_constant_matrix_yy_yy float64 | elastic_constant_matrix_yy_zz float64 | elastic_constant_matrix_yy_yz float64 | elastic_constant_matrix_yy_xz float64 | elastic_constant_matrix_yy_xy float64 | elastic_constant_matrix_zz_xx float64 | elastic_constant_matrix_zz_yy float64 | elastic_constant_matrix_zz_zz float64 | elastic_constant_matrix_zz_yz float64 | elastic_constant_matrix_zz_xz float64 | elastic_constant_matrix_zz_xy float64 | elastic_constant_matrix_yz_xx float64 | elastic_constant_matrix_yz_yy float64 | elastic_constant_matrix_yz_zz float64 | elastic_constant_matrix_yz_yz float64 | elastic_constant_matrix_yz_xz float64 | elastic_constant_matrix_yz_xy float64 | elastic_constant_matrix_xz_xx float64 | elastic_constant_matrix_xz_yy float64 | elastic_constant_matrix_xz_zz float64 | elastic_constant_matrix_xz_yz float64 | elastic_constant_matrix_xz_xz float64 | elastic_constant_matrix_xz_xy float64 | elastic_constant_matrix_xy_xx float64 | elastic_constant_matrix_xy_yy float64 | elastic_constant_matrix_xy_zz float64 | elastic_constant_matrix_xy_yz float64 | elastic_constant_matrix_xy_xz float64 | elastic_constant_matrix_xy_xy float64 | elastic_compliance_matrix_xx_xx float64 | elastic_compliance_matrix_xx_yy float64 | elastic_compliance_matrix_xx_zz float64 | elastic_compliance_matrix_xx_yz float64 | elastic_compliance_matrix_xx_xz float64 | elastic_compliance_matrix_xx_xy float64 | elastic_compliance_matrix_yy_xx float64 | elastic_compliance_matrix_yy_yy float64 | elastic_compliance_matrix_yy_zz float64 | elastic_compliance_matrix_yy_yz float64 | elastic_compliance_matrix_yy_xz float64 | elastic_compliance_matrix_yy_xy float64 | elastic_compliance_matrix_zz_xx float64 | elastic_compliance_matrix_zz_yy float64 | elastic_compliance_matrix_zz_zz float64 | elastic_compliance_matrix_zz_yz float64 | elastic_compliance_matrix_zz_xz float64 | elastic_compliance_matrix_zz_xy float64 | elastic_compliance_matrix_yz_xx float64 | elastic_compliance_matrix_yz_yy float64 | elastic_compliance_matrix_yz_zz float64 | elastic_compliance_matrix_yz_yz float64 | elastic_compliance_matrix_yz_xz float64 | elastic_compliance_matrix_yz_xy float64 | elastic_compliance_matrix_xz_xx float64 | elastic_compliance_matrix_xz_yy float64 | elastic_compliance_matrix_xz_zz float64 | elastic_compliance_matrix_xz_yz float64 | elastic_compliance_matrix_xz_xz float64 | elastic_compliance_matrix_xz_xy float64 | elastic_compliance_matrix_xy_xx float64 | elastic_compliance_matrix_xy_yy float64 | elastic_compliance_matrix_xy_zz float64 | elastic_compliance_matrix_xy_yz float64 | elastic_compliance_matrix_xy_xz float64 | elastic_compliance_matrix_xy_xy float64 | static_dielectric_constant_tensor_x_x float64 | static_dielectric_constant_tensor_x_y float64 | static_dielectric_constant_tensor_x_z float64 | static_dielectric_constant_tensor_y_x float64 | static_dielectric_constant_tensor_y_y float64 | static_dielectric_constant_tensor_y_z float64 | static_dielectric_constant_tensor_z_x float64 | static_dielectric_constant_tensor_z_y float64 | static_dielectric_constant_tensor_z_z float64 | high_freq_dielectric_constant_tensor_x_x float64 | high_freq_dielectric_constant_tensor_x_y float64 | high_freq_dielectric_constant_tensor_x_z float64 | high_freq_dielectric_constant_tensor_y_x float64 | high_freq_dielectric_constant_tensor_y_y float64 | high_freq_dielectric_constant_tensor_y_z float64 | high_freq_dielectric_constant_tensor_z_x float64 | high_freq_dielectric_constant_tensor_z_y float64 | high_freq_dielectric_constant_tensor_z_z float64 | Di_largest_included_sphere float64 | Df_largest_free_sphere float64 | Dif_largest_included_sphere_along_free_path float64 | ASA_A2 float64 | ASA_m2_cm3 float64 | ASA_m2_g float64 | NASA_A2 float64 | NASA_m2_cm3 float64 | NASA_m2_g float64 | AV_A3 float64 | AV_vol_frac float64 | AV_cm3_g float64 | NAV_A3 float64 | NAV_vol_frac float64 | NAV_cm3_g float64 | n_channels int64 | channel_dim int64 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
8000001 | 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... | P 1 | 1 | Si O2 | 435.000455 | 9.087202 | 9.030759 | 9.45894 | 47.178517 | 112.264257 | 82.789944 | 1.834893 | 0.028831 | -99,159.638628 | -12,394.954828 | 18.390785 | 18.390785 | 34.68511 | 51.31121 | 42.99816 | 25.39689 | 30.12144 | 27.75917 | 63.52318 | 94.21839 | 42.26189 | 3.72015 | 4.05143 | 3.88932 | 6.11177 | 7.06021 | 6.60304 | 0.37013 | 0.18837 | 0.24955 | 0.09331 | 0.28313 | 0.20803 | 1 | 2 | 3 | 4 | 5 | 6 | 90.6089 | 46.2231 | 24.7042 | -15.8641 | 1.8555 | -10.6368 | 46.2231 | 126.4482 | 24.9324 | -12.6665 | -5.0783 | -14.3122 | 24.7042 | 24.9324 | 53.0244 | -3.1089 | 2.2468 | -12.2464 | -15.8641 | -12.6665 | -3.1089 | 29.5506 | -0.2668 | -3.7304 | 1.8555 | -5.0783 | 2.2468 | -0.2668 | 34.0589 | -7.4101 | 1 | 2 | 3 | 4 | 5 | 6 | 0.015742 | -0.003928 | -0.004457 | 0.006632 | -0.000514 | 0.002682 | -0.003928 | 0.010614 | -0.002208 | 0.002732 | 0.002823 | 0.003948 | -0.004457 | -0.002208 | 0.023662 | 0.000069 | -0.000063 | 0.00728 | 0.006632 | 0.002732 | 0.000069 | 0.03981 | 0.002437 | 0.009579 | -0.000514 | 0.002823 | -0.000063 | 0.002437 | 0.031939 | 0.009678 | 3.29095 | -0.1426 | 0.02897 | -0.1426 | 3.3199 | 0.00139 | 0.02897 | 0.00139 | 3.27051 | 1.70703 | -0.01302 | -0.00362 | -0.01302 | 1.71029 | -0.00133 | -0.00362 | -0.00133 | 1.70456 | 4.03203 | 2.69901 | 4.03203 | 59.3218 | 1,363.72 | 743.219 | 0 | 0 | 0 | 14.007 | 0.0322 | 0.017549 | 0 | 0 | 0 | 1 | 1 |
8000002 | data_PCOD8000002
_publ_section_title
;
Structure prediction by ZEFSAII (Michael W. Deem and Ramdas Pophale) SiO2
PCOD8000002
Probable space group: P 1
;
_chemical_formula_sum "Si O2"
_cell_formula_units_Z 8
_cell_length_a 20.102705
_cell_length_b 6.830074
_cell_length_c 9.837681
_cell_angle_alpha 55.245428
_cell_angl... | P 1 | 1 | Si O2 | 418.563987 | 20.102705 | 6.830074 | 9.837681 | 55.245428 | 155.363035 | 131.609531 | 1.906947 | 0.017413 | -99,108.735749 | -12,388.591969 | 19.112969 | 19.112969 | 57.42917 | 61.13145 | 59.28031 | 22.46884 | 27.85204 | 25.16044 | 77.60654 | 60.00131 | 51.19585 | 3.43239 | 3.82151 | 3.63217 | 6.76911 | 7.17814 | 6.97662 | 0.06912 | 0.38318 | 0.0894 | 0.36858 | 0.58085 | 0.43197 | 1 | 2 | 3 | 4 | 5 | 6 | 127.1746 | 34.7347 | 49.3035 | -14.082 | 9.3576 | -10.0537 | 34.7347 | 83.9537 | 40.539 | -6.4803 | -6.2402 | -3.8991 | 49.3035 | 40.539 | 89.9005 | 1.0797 | -3.9269 | 6.3848 | -14.082 | -6.4803 | 1.0797 | 32.0413 | 0.8417 | -2.7064 | 9.3576 | -6.2402 | -3.9269 | 0.8417 | 28.7069 | -2.4363 | 1 | 2 | 3 | 4 | 5 | 6 | 0.012886 | -0.001152 | -0.007485 | 0.006577 | -0.004897 | 0.009074 | -0.001152 | 0.016666 | -0.007199 | 0.00352 | 0.003415 | 0.005952 | -0.007485 | -0.007199 | 0.019533 | -0.0065 | 0.002707 | -0.012137 | 0.006577 | 0.00352 | -0.0065 | 0.036008 | -0.002406 | 0.010812 | -0.004897 | 0.003415 | 0.002707 | -0.002406 | 0.037754 | 0.001638 | 3.52684 | -0.02538 | 0.06333 | -0.02538 | 3.40089 | -0.0279 | 0.06333 | -0.0279 | 3.44611 | 1.74813 | -0.00641 | 0.00898 | -0.00641 | 1.73245 | 0.0035 | 0.00898 | 0.0035 | 1.73411 | 3.74943 | 2.47584 | 3.74595 | 41.9229 | 1,001.59 | 525.235 | 0 | 0 | 0 | 9.37583 | 0.0224 | 0.011747 | 0 | 0 | 0 | 1 | 1 |
8000003 | data_PCOD8000003
_publ_section_title
;
Structure prediction by ZEFSAII (Michael W. Deem and Ramdas Pophale) SiO2
PCOD8000003
Probable space group: P 1
;
_chemical_formula_sum "Si O2"
_cell_formula_units_Z 8
_cell_length_a 14.113031
_cell_length_b 8.687087
_cell_length_c 11.182055
_cell_angle_alpha 121.027365
_cell_an... | P 1 | 1 | Si O2 | 425.833673 | 14.113031 | 8.687087 | 11.182055 | 121.027365 | 38.823084 | 147.129019 | 1.874392 | 0.017826 | -99,122.373829 | -12,390.296729 | 18.786678 | 18.786678 | 56.09717 | 62.00562 | 59.0514 | 25.42632 | 27.62136 | 26.52384 | 65.95555 | 61.47667 | 78.82266 | 3.68288 | 3.83856 | 3.76153 | 6.9289 | 7.26105 | 7.09692 | 0.32776 | 0.30897 | 0.35164 | 0.30686 | 0.25853 | 0.23933 | 1 | 2 | 3 | 4 | 5 | 6 | 101.1661 | 43.5469 | 46.3726 | -11.3438 | -9.4645 | 11.2952 | 43.5469 | 85.9934 | 39.9445 | -8.3689 | -4.2387 | 1.2129 | 46.3726 | 39.9445 | 111.163 | -8.6738 | 3.1486 | 11.8028 | -11.3438 | -8.3689 | -8.6738 | 29.967 | 4.7646 | -0.1189 | -9.4645 | -4.2387 | 3.1486 | 4.7646 | 24.5458 | -0.6166 | 1 | 2 | 3 | 4 | 5 | 6 | 0.015162 | -0.005332 | -0.00392 | 0.002325 | 0.004872 | -0.0042 | -0.005332 | 0.016266 | -0.003893 | 0.001237 | 0.001092 | 0.00318 | -0.00392 | -0.003893 | 0.012687 | 0.001762 | -0.004247 | -0.003759 | 0.002325 | 0.001237 | 0.001762 | 0.036078 | -0.006163 | -0.001751 | 0.004872 | 0.001092 | -0.004247 | -0.006163 | 0.044567 | 0.000748 | 3.38378 | 0.02925 | 0.1062 | 0.02925 | 3.41802 | 0.01061 | 0.1062 | 0.01061 | 3.22372 | 1.71885 | 0.00148 | 0.01263 | 0.00148 | 1.73343 | -0.00009 | 0.01263 | -0.00009 | 1.71231 | 3.8464 | 2.57122 | 3.8464 | 53.2782 | 1,251.15 | 667.501 | 0 | 0 | 0 | 10.3052 | 0.0242 | 0.012911 | 0 | 0 | 0 | 1 | 2 |
8000004 | data_PCOD8000004
_publ_section_title
;
Structure prediction by ZEFSAII (Michael W. Deem and Ramdas Pophale) SiO2
PCOD8000004
Probable space group: P 1
;
_chemical_formula_sum "Si O2"
_cell_formula_units_Z 8
_cell_length_a 7.999367
_cell_length_b 12.235973
_cell_length_c 9.085867
_cell_angle_alpha 29.996703
_cell_angl... | P 1 | 1 | Si O2 | 409.510475 | 7.999367 | 12.235973 | 9.085867 | 29.996703 | 68.315748 | 67.569352 | 1.949106 | 0.017132 | -99,113.787175 | -12,389.223397 | 19.53552 | 19.53552 | 58.36901 | 63.37304 | 60.87103 | 21.02091 | 32.45104 | 26.73598 | 74.66914 | 74.09136 | 96.03583 | 3.28386 | 4.08012 | 3.70345 | 6.65744 | 7.39641 | 7.03663 | 0.26703 | 0.37478 | 0.26911 | 0.2476 | 0.2914 | 0.19103 | 1 | 2 | 3 | 4 | 5 | 6 | 105.8065 | 27.9177 | 51.2944 | 5.3014 | 5.0997 | -9.533 | 27.9177 | 98.1954 | 35.1845 | 4.9111 | -8.1516 | 3.1755 | 51.2944 | 35.1845 | 137.5624 | 22.8607 | 5.4915 | -5.6527 | 5.3014 | 4.9111 | 22.8607 | 35.7453 | 2.3588 | -6.892 | 5.0997 | -8.1516 | 5.4915 | 2.3588 | 23.9348 | 13.0474 | 1 | 2 | 3 | 4 | 5 | 6 | 0.013392 | -0.003604 | -0.003903 | 0.003397 | -0.008668 | 0.009443 | -0.003604 | 0.013497 | -0.002578 | -0.002257 | 0.011369 | -0.009522 | -0.003903 | -0.002578 | 0.010413 | -0.005398 | -0.002386 | 0.000885 | 0.003397 | -0.002257 | -0.005398 | 0.034932 | -0.011927 | 0.015097 | -0.008668 | 0.011369 | -0.002386 | -0.011927 | 0.072878 | -0.043396 | 3.11639 | 0.07459 | 0.03071 | 0.07459 | 3.68267 | 0.26517 | 0.03071 | 0.26517 | 4.03939 | 1.71153 | 0.01055 | 0.00595 | 0.01055 | 1.76654 | 0.01434 | 0.00595 | 0.01434 | 1.78007 | 3.44387 | 2.37524 | 3.44387 | 0 | 0 | 0 | 36.5989 | 893.723 | 458.533 | 0 | 0 | 0 | 7.53499 | 0.0184 | 0.00944 | null | null |
8000005 | data_PCOD8000005
_publ_section_title
;
Structure prediction by ZEFSAII (Michael W. Deem and Ramdas Pophale) SiO2
PCOD8000005
Probable space group: P 1
;
_chemical_formula_sum "Si O2"
_cell_formula_units_Z 8
_cell_length_a 9.933696
_cell_length_b 9.491482
_cell_length_c 9.625644
_cell_angle_alpha 89.999931
_cell_angle... | P 1 | 1 | Si O2 | 410.633195 | 9.933696 | 9.491482 | 9.625644 | 89.999931 | 118.979299 | 41.522446 | 1.943777 | 0.02261 | -99,148.091106 | -12,393.511388 | 19.482108 | 19.482108 | 44.22878 | 53.06 | 48.64439 | 18.48276 | 26.40479 | 22.44378 | 43.95466 | 90.42831 | 67.60705 | 3.08345 | 3.68548 | 3.39782 | 5.95218 | 6.7383 | 6.3574 | 0.31196 | 0.47319 | 0.15164 | 0.17216 | 0.30764 | 0.23028 | 1 | 2 | 3 | 4 | 5 | 6 | 57.6203 | 24.8632 | 31.3208 | -1.1429 | -0.0907 | 1.7624 | 24.8632 | 121.1048 | 38.6545 | -10.2303 | -1.2656 | -12.9147 | 31.3208 | 38.6545 | 109.1379 | -11.087 | -18.3892 | -7.9153 | -1.1429 | -10.2303 | -11.087 | 21.9683 | 8.1879 | -6.2131 | -0.0907 | -1.2656 | -18.3892 | 8.1879 | 18.9664 | 0.326 | 1 | 2 | 3 | 4 | 5 | 6 | 0.022751 | -0.00345 | -0.006999 | -0.003727 | -0.005195 | -0.006038 | -0.00345 | 0.011058 | -0.002547 | 0.007444 | -0.005075 | 0.006604 | -0.006999 | -0.002547 | 0.014791 | 0.002128 | 0.013151 | 0.003943 | -0.003727 | 0.007444 | 0.002128 | 0.065167 | -0.025933 | 0.019923 | -0.005195 | -0.005075 | 0.013151 | -0.025933 | 0.076397 | -0.005171 | 3.32449 | 0.1301 | -0.13934 | 0.1301 | 3.69632 | -0.1983 | -0.13934 | -0.1983 | 3.45345 | 1.73611 | 0.01016 | -0.0155 | 0.01016 | 1.76918 | -0.01254 | -0.0155 | -0.01254 | 1.74829 | 3.33163 | 2.67697 | 3.33163 | 44.1388 | 1,074.9 | 552.996 | 0 | 0 | 0 | 7.14502 | 0.0174 | 0.008952 | 0 | 0 | 0 | 1 | 1 |
8000006 | data_PCOD8000006
_publ_section_title
;
Structure prediction by ZEFSAII (Michael W. Deem and Ramdas Pophale) SiO2
PCOD8000006
Probable space group: P 1
;
_chemical_formula_sum "Si O2"
_cell_formula_units_Z 8
_cell_length_a 9.101888
_cell_length_b 9.401960
_cell_length_c 9.359488
_cell_angle_alpha 64.801355
_cell_angle... | 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 |
8000007 | data_PCOD8000007
_publ_section_title
;
Structure prediction by ZEFSAII (Michael W. Deem and Ramdas Pophale) SiO2
PCOD8000007
Probable space group: P 1
;
_chemical_formula_sum "Si O2"
_cell_formula_units_Z 8
_cell_length_a 8.666861
_cell_length_b 9.815657
_cell_length_c 8.311922
_cell_angle_alpha 49.474972
_cell_angle... | P 1 | 1 | Si O2 | 393.20916 | 8.666861 | 9.815657 | 8.311922 | 49.474972 | 107.795632 | 74.653954 | 2.02991 | 0.02396 | -99,125.690527 | -12,390.711316 | 20.345407 | 20.345407 | 41.73561 | 47.23535 | 44.48548 | 24.89817 | 34.4553 | 29.67673 | 31.14963 | 53.58976 | 87.68516 | 3.50204 | 4.1197 | 3.82337 | 6.0754 | 6.77469 | 6.43455 | 0.70494 | 0.53989 | 0.40976 | -0.01823 | 0.19179 | -0.01114 | 1 | 2 | 3 | 4 | 5 | 6 | 55.5901 | 34.9373 | 29.2025 | 0.5008 | 12.8966 | -2.0412 | 34.9373 | 81.5187 | 22.0689 | 11.1416 | -0.8565 | -0.1781 | 29.2025 | 22.0689 | 115.592 | 22.1227 | 8.6512 | 11.8972 | 0.5008 | 11.1416 | 22.1227 | 45.9627 | 5.1908 | 9.5074 | 12.8966 | -0.8565 | 8.6512 | 5.1908 | 35.5329 | -3.556 | 1 | 2 | 3 | 4 | 5 | 6 | 0.032103 | -0.013154 | -0.006157 | 0.006912 | -0.011394 | 0.000856 | -0.013154 | 0.01866 | 0.000208 | -0.005448 | 0.006104 | 0.001346 | -0.006157 | 0.000208 | 0.011404 | -0.004859 | -0.000118 | -0.002903 | 0.006912 | -0.005448 | -0.004859 | 0.027251 | -0.006033 | -0.00594 | -0.011394 | 0.006104 | -0.000118 | -0.006033 | 0.03378 | 0.004441 | 3.36813 | -0.10317 | 0.28158 | -0.10317 | 3.76798 | 0.24939 | 0.28158 | 0.24939 | 4.15645 | 1.75733 | -0.01771 | 0.02922 | -0.01771 | 1.79498 | 0.01276 | 0.02922 | 0.01276 | 1.82129 | 3.26015 | 1.97705 | 3.26005 | 0 | 0 | 0 | 27.4491 | 698.079 | 343.898 | 0 | 0 | 0 | 3.85345 | 0.0098 | 0.004828 | null | null |
8000008 | data_PCOD8000008
_publ_section_title
;
Structure prediction by ZEFSAII (Michael W. Deem and Ramdas Pophale) SiO2
PCOD8000008
Probable space group: P 1
;
_chemical_formula_sum "Si O2"
_cell_formula_units_Z 6
_cell_length_a 9.340671
_cell_length_b 9.361773
_cell_length_c 14.728179
_cell_angle_alpha 152.549927
_cell_ang... | P 1 | 1 | Si O2 | 257.715319 | 9.340671 | 9.361773 | 14.728179 | 152.549927 | 152.588992 | 44.184387 | 2.322851 | 0.061988 | -74,355.713439 | -12,392.618906 | 23.281501 | 23.281501 | 16.13204 | 53.41364 | 34.77284 | -70.68867 | 38.70553 | -15.99157 | -235.03674 | 42.11267 | 142.27425 | -5.5162 | 4.0818 | -2.62368 | 5.79889 | 6.72363 | 2.40624 | -0.91545 | 0.39173 | 5.10928 | 0.17793 | -0.64713 | 0.05267 | 1 | 2 | 3 | 4 | 5 | 6 | 69.5251 | 25.9098 | 48.4385 | 4.8542 | -9.0231 | 35.7509 | 25.9098 | 32.8867 | 23.6759 | -13.6505 | -4.3442 | 17.3426 | 48.4385 | 23.6759 | 182.2626 | 3.0672 | 4.6674 | 34.1772 | 4.8542 | -13.6505 | 3.0672 | 34.5099 | 42.703 | -0.7311 | -9.0231 | -4.3442 | 4.6674 | 42.703 | 62.2138 | 7.1034 | 1 | 2 | 3 | 4 | 5 | 6 | -0.004255 | 0.021738 | -0.002753 | 0.059868 | -0.040651 | 0.005833 | 0.021738 | 0.023746 | -0.001251 | -0.042885 | 0.039146 | -0.042087 | -0.002753 | -0.001251 | 0.007029 | -0.000166 | -0.000516 | -0.00337 | 0.059868 | -0.042885 | -0.000166 | -0.083538 | 0.069462 | -0.056247 | -0.040651 | 0.039146 | -0.000516 | 0.069462 | -0.038412 | 0.032257 | 5.24442 | 0.9764 | 1.46101 | 0.9764 | 4.83908 | 1.15948 | 1.46101 | 1.15948 | 6.44504 | 1.92065 | 0.0389 | 0.01575 | 0.0389 | 1.89259 | 0.0113 | 0.01575 | 0.0113 | 1.95369 | 2.5639 | 1.8524 | 2.5639 | 0 | 0 | 0 | 0.837167 | 32.4842 | 13.9847 | 0 | 0 | 0 | 0.103086 | 0.0004 | 0.000172 | null | null |
8000009 | data_PCOD8000009
_publ_section_title
;
Structure prediction by ZEFSAII (Michael W. Deem and Ramdas Pophale) SiO2
PCOD8000009
Probable space group: P 1
;
_chemical_formula_sum "Si O2"
_cell_formula_units_Z 8
_cell_length_a 6.332470
_cell_length_b 11.230942
_cell_length_c 8.571463
_cell_angle_alpha 113.525103
_cell_ang... | P 1 | 1 | Si O2 | 367.167192 | 6.33247 | 11.230942 | 8.571463 | 113.525103 | 69.640694 | 61.677008 | 2.173885 | 0.027233 | -99,112.002929 | -12,389.000366 | 21.788441 | 21.788441 | 36.72033 | 50.8681 | 43.79422 | 23.49273 | 31.34641 | 27.41957 | 77.90406 | 61.46842 | 90.44236 | 3.28719 | 3.7971 | 3.55131 | 5.59439 | 6.52847 | 6.0794 | 0.30492 | 0.05633 | 0.38645 | 0.07967 | 0.04852 | 0.05415 | 1 | 2 | 3 | 4 | 5 | 6 | 101.1736 | 41.1682 | 11.5084 | -1.4819 | 4.7428 | -20.3573 | 41.1682 | 105.1732 | 23.3049 | 21.0291 | -0.4656 | -25.2834 | 11.5084 | 23.3049 | 99.5032 | 12.4636 | -2.245 | -8.8867 | -1.4819 | 21.0291 | 12.4636 | 26.536 | -5.1942 | 0.1708 | 4.7428 | -0.4656 | -2.245 | -5.1942 | 17.4965 | -1.7632 | 1 | 2 | 3 | 4 | 5 | 6 | 0.012836 | -0.004961 | -0.000623 | 0.004528 | -0.001995 | 0.003494 | -0.004961 | 0.016269 | -0.000881 | -0.013078 | -0.001374 | 0.00838 | -0.000623 | -0.000881 | 0.011057 | -0.004459 | 0.000421 | 0.001796 | 0.004528 | -0.013078 | -0.004459 | 0.052956 | 0.012835 | -0.007333 | -0.001995 | -0.001374 | 0.000421 | 0.012835 | 0.06162 | 0.000966 | 4.30349 | -0.4566 | 0.12051 | -0.4566 | 4.05181 | 0.11703 | 0.12051 | 0.11703 | 3.60646 | 1.8691 | -0.01931 | 0.00732 | -0.01931 | 1.85041 | 0.01621 | 0.00732 | 0.01621 | 1.8339 | 2.86485 | 1.44559 | 2.86485 | 0 | 0 | 0 | 4.22425 | 115.05 | 52.9239 | 0 | 0 | 0 | 0.293734 | 0.0008 | 0.000368 | null | null |
8000010 | data_PCOD8000010
_publ_section_title
;
Structure prediction by ZEFSAII (Michael W. Deem and Ramdas Pophale) SiO2
PCOD8000010
Probable space group: P 1
;
_chemical_formula_sum "Si O2"
_cell_formula_units_Z 8
_cell_length_a 12.042033
_cell_length_b 9.285424
_cell_length_c 12.543224
_cell_angle_alpha 58.916079
_cell_ang... | 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 |
8000011 | data_PCOD8000011
_publ_section_title
;
Structure prediction by ZEFSAII (Michael W. Deem and Ramdas Pophale) SiO2
PCOD8000011
Probable space group: P 1
;
_chemical_formula_sum "Si O2"
_cell_formula_units_Z 8
_cell_length_a 9.263668
_cell_length_b 13.459811
_cell_length_c 11.390910
_cell_angle_alpha 147.070053
_cell_an... | P 1 | 1 | Si O2 | 369.711075 | 9.263668 | 13.459811 | 11.39091 | 147.070053 | 142.630844 | 29.564704 | 2.158927 | 0.038935 | -99,207.07551 | -12,400.884439 | 21.638519 | 21.638519 | 25.68394 | 53.64959 | 39.66677 | 21.12936 | 35.94573 | 28.53754 | 62.70604 | 21.80422 | 76.82391 | 3.12824 | 4.08019 | 3.63551 | 4.99431 | 6.85891 | 5.99949 | -0.05367 | 0.38572 | -0.15434 | 1.18206 | 0.31484 | 0.33549 | 1 | 2 | 3 | 4 | 5 | 6 | 76.9255 | 10.0751 | 40.7581 | 9.3348 | -0.007 | -5.8082 | 10.0751 | 61.2302 | 46.223 | -9.7803 | -14.5699 | -23.2304 | 40.7581 | 46.223 | 150.5782 | 2.3753 | 8.1834 | -3.8325 | 9.3348 | -9.7803 | 2.3753 | 37.4171 | -4.7557 | -0.4108 | -0.007 | -14.5699 | 8.1834 | -4.7557 | 42.3375 | -0.5312 | 1 | 2 | 3 | 4 | 5 | 6 | 0.015947 | 0.002461 | -0.005021 | -0.002779 | 0.001553 | 0.00361 | 0.002461 | 0.045863 | -0.015387 | 0.015315 | 0.020839 | 0.028771 | -0.005021 | -0.015387 | 0.013017 | -0.004776 | -0.008468 | -0.009511 | -0.002779 | 0.015315 | -0.004776 | 0.033104 | 0.01003 | 0.00943 | 0.001553 | 0.020839 | -0.008468 | 0.01003 | 0.033723 | 0.013378 | 3.82191 | -0.13269 | 0.12474 | -0.13269 | 3.94899 | -0.1215 | 0.12474 | -0.1215 | 4.21753 | 1.83552 | -0.00262 | 0.00817 | -0.00262 | 1.85411 | -0.01157 | 0.00817 | -0.01157 | 1.86775 | 2.84546 | 2.11834 | 2.84546 | 0 | 0 | 0 | 15.1156 | 408.848 | 189.377 | 0 | 0 | 0 | 1.25702 | 0.0034 | 0.001575 | null | null |
8000012 | data_PCOD8000012
_publ_section_title
;
Structure prediction by ZEFSAII (Michael W. Deem and Ramdas Pophale) SiO2
PCOD8000012
Probable space group: P 1
;
_chemical_formula_sum "Si O2"
_cell_formula_units_Z 6
_cell_length_a 11.594247
_cell_length_b 5.348920
_cell_length_c 10.367339
_cell_angle_alpha 105.617257
_cell_an... | P 1 | 1 | Si O2 | 239.735697 | 11.594247 | 5.34892 | 10.367339 | 105.617257 | 26.632672 | 91.320531 | 2.49706 | 0.007698 | -74,410.225445 | -12,401.704241 | 25.027561 | 25.027561 | 129.91111 | 141.44713 | 135.67912 | 64.52107 | 78.41199 | 71.46653 | 171.92527 | 144.04341 | 245.09526 | 5.08291 | 5.60342 | 5.3495 | 9.29881 | 9.9249 | 9.61695 | 0.39946 | -0.05903 | 0.47678 | 0.49959 | -0.04141 | 0.29361 | 1 | 2 | 3 | 4 | 5 | 6 | 247.1249 | 118.6843 | 29.5167 | -5.0893 | -37.7816 | 33.0853 | 118.6843 | 229.9339 | 91.5279 | -10.9205 | -21.2641 | 30.1084 | 29.5167 | 91.5279 | 316.5075 | -8.401 | -12.6539 | -36.0661 | -5.0893 | -10.9205 | -8.401 | 64.7758 | 4.6158 | 2.0979 | -37.7816 | -21.2641 | -12.6539 | 4.6158 | 67.3906 | -13.3362 | 1 | 2 | 3 | 4 | 5 | 6 | 0.005816 | -0.002773 | 0.000241 | -0.00011 | 0.002255 | -0.000929 | -0.002773 | 0.006942 | -0.002038 | 0.000795 | -0.000318 | -0.002613 | 0.000241 | -0.002038 | 0.00408 | 0.000056 | 0.000809 | 0.002806 | -0.00011 | 0.000795 | 0.000056 | 0.015673 | -0.001045 | -0.000865 | 0.002255 | -0.000318 | 0.000809 | -0.001045 | 0.016724 | 0.002516 | 4.63607 | -0.01149 | 0.38048 | -0.01149 | 4.43666 | 0.1943 | 0.38048 | 0.1943 | 4.45012 | 2.03941 | 0.00847 | 0.03034 | 0.00847 | 2.00263 | 0.00656 | 0.03034 | 0.00656 | 2.02554 | 2.06019 | 1.02579 | 2.06019 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null |
8000013 | data_PCOD8000013
_publ_section_title
;
Structure prediction by ZEFSAII (Michael W. Deem and Ramdas Pophale) SiO2
PCOD8000013
Probable space group: P 1
;
_chemical_formula_sum "Si O2"
_cell_formula_units_Z 8
_cell_length_a 9.109214
_cell_length_b 9.109225
_cell_length_c 14.542231
_cell_angle_alpha 49.852633
_cell_angl... | P 1 | 1 | Si O2 | 464.465117 | 9.109214 | 9.109225 | 14.542231 | 49.852633 | 32.169296 | 47.315195 | 1.718491 | 0.021187 | -99,104.717117 | -12,388.08964 | 17.224114 | 17.224114 | 47.19906 | 72.58947 | 59.89426 | 21.8403 | 26.31179 | 24.07604 | 69.93813 | 70.01131 | 46.48773 | 3.56477 | 3.91271 | 3.74279 | 6.66377 | 7.91505 | 7.31621 | 0.3805 | 0.21499 | 0.3801 | 0.20424 | 0.32345 | 0.30758 | 1 | 2 | 3 | 4 | 5 | 6 | 127.9522 | 67.8265 | 51.2274 | 11.9515 | 28.4822 | 10.395 | 67.8265 | 119.1189 | 46.9538 | 12.4861 | 22.6064 | -6.0966 | 51.2274 | 46.9538 | 74.2187 | 9.5342 | 20.3962 | 2.2399 | 11.9515 | 12.4861 | 9.5342 | 18.7875 | 6.9181 | 2.0539 | 28.4822 | 22.6064 | 20.3962 | 6.9181 | 30.3137 | 2.1677 | 1 | 2 | 3 | 4 | 5 | 6 | 0.014298 | -0.005435 | -0.004625 | -0.000438 | -0.005802 | -0.005145 | -0.005435 | 0.014283 | -0.004393 | -0.003603 | -0.002153 | 0.005391 | -0.004625 | -0.004393 | 0.021511 | -0.002741 | -0.006208 | -0.000254 | -0.000438 | -0.003603 | -0.002741 | 0.060907 | -0.008684 | -0.003829 | -0.005802 | -0.002153 | -0.006208 | -0.008684 | 0.046254 | -0.000695 | 3.24266 | 0.01288 | 0.18366 | 0.01288 | 3.21551 | 0.08757 | 0.18366 | 0.08757 | 3.03525 | 1.6544 | -0.00461 | 0.01126 | -0.00461 | 1.66181 | 0.00544 | 0.01126 | 0.00544 | 1.64672 | 3.99843 | 2.96915 | 3.99843 | 81.6291 | 1,757.49 | 1,022.7 | 0 | 0 | 0 | 22.6659 | 0.0488 | 0.028397 | 0 | 0 | 0 | 1 | 2 |
8000014 | data_PCOD8000014
_publ_section_title
;
Structure prediction by ZEFSAII (Michael W. Deem and Ramdas Pophale) SiO2
PCOD8000014
Probable space group: P 1
;
_chemical_formula_sum "Si O2"
_cell_formula_units_Z 8
_cell_length_a 14.353243
_cell_length_b 11.254726
_cell_length_c 8.516712
_cell_angle_alpha 140.098621
_cell_an... | P 1 | 1 | Si O2 | 422.363362 | 14.353243 | 11.254726 | 8.516712 | 140.098621 | 53.320007 | 150.582264 | 1.889793 | 0.042244 | -99,194.137296 | -12,399.267162 | 18.941037 | 18.941037 | 23.67214 | 50.42731 | 37.04973 | 4.77556 | 22.94132 | 13.85844 | 14.20648 | 7.24117 | 62.72967 | 1.58958 | 3.484 | 2.70786 | 3.98672 | 6.54717 | 5.4203 | 0.57987 | 0.81392 | 1.13764 | -0.12298 | 0.18433 | -0.0142 | 1 | 2 | 3 | 4 | 5 | 6 | 99.7667 | 25.2187 | 53.341 | -9.13 | 14.8079 | 7.8859 | 25.2187 | 33.8265 | 27.0658 | 1.9319 | -8.5589 | -0.3382 | 53.341 | 27.0658 | 109.0014 | -14.9875 | -7.2852 | 0.0333 | -9.13 | 1.9319 | -14.9875 | 25.8618 | 6.0179 | 6.0052 | 14.8079 | -8.5589 | -7.2852 | 6.0179 | 22.1335 | -6.6845 | 1 | 2 | 3 | 4 | 5 | 6 | 0.07039 | -0.080079 | -0.012975 | 0.074417 | -0.12976 | -0.09005 | -0.080079 | 0.138099 | 0.001961 | -0.104255 | 0.17108 | 0.116257 | -0.012975 | 0.001961 | 0.015941 | -0.002577 | 0.018889 | 0.011598 | 0.074417 | -0.104255 | -0.002577 | 0.137784 | -0.165026 | -0.121233 | -0.12976 | 0.17108 | 0.018889 | -0.165026 | 0.308532 | 0.196338 | 3.53051 | 0.05187 | 0.02781 | 0.05187 | 3.44361 | -0.11055 | 0.02781 | -0.11055 | 3.53175 | 1.73911 | 0.00354 | 0.00287 | 0.00354 | 1.72674 | -0.00557 | 0.00287 | -0.00557 | 1.73768 | 4.1525 | 2.26045 | 4.15074 | 0 | 0 | 0 | 44.4155 | 1,051.59 | 556.463 | 0 | 0 | 0 | 10.3901 | 0.0246 | 0.013017 | null | null |
8000015 | data_PCOD8000015
_publ_section_title
;
Structure prediction by ZEFSAII (Michael W. Deem and Ramdas Pophale) SiO2
PCOD8000015
Probable space group: P 1
;
_chemical_formula_sum "Si O2"
_cell_formula_units_Z 8
_cell_length_a 8.750073
_cell_length_b 15.295051
_cell_length_c 8.895287
_cell_angle_alpha 29.997450
_cell_angl... | P 1 | 1 | Si O2 | 450.699486 | 8.750073 | 15.295051 | 8.895287 | 29.99745 | 52.336201 | 49.868236 | 1.770979 | 0.038184 | -99,119.052025 | -12,389.881503 | 17.750185 | 17.750185 | 26.18924 | 35.41511 | 30.80218 | 20.85434 | 25.56165 | 23.20799 | 36.70807 | 49.57437 | 73.78639 | 3.43137 | 3.79895 | 3.61983 | 5.52136 | 6.26402 | 5.90438 | 0.45006 | -0.03459 | 0.33325 | 0.20525 | -0.01721 | 0.1379 | 1 | 2 | 3 | 4 | 5 | 6 | 48.0511 | 26.8262 | 8.2427 | -5.4569 | -3.2485 | 7.4431 | 26.8262 | 77.4904 | 19.8851 | 0.4818 | -14.0017 | 13.0722 | 8.2427 | 19.8851 | 83.2865 | -8.4209 | -6.283 | 6.3355 | -5.4569 | 0.4818 | -8.4209 | 23.6898 | 2.7128 | 3.8936 | -3.2485 | -14.0017 | -6.283 | 2.7128 | 27.5834 | 5.3197 | 1 | 2 | 3 | 4 | 5 | 6 | 0.027242 | -0.009078 | 0.000469 | 0.007478 | -0.00119 | -0.004352 | -0.009078 | 0.020172 | -0.002782 | -0.003254 | 0.010552 | -0.008793 | 0.000469 | -0.002782 | 0.013553 | 0.005314 | 0.001846 | -0.003308 | 0.007478 | -0.003254 | 0.005314 | 0.047607 | -0.002573 | -0.008654 | -0.00119 | 0.010552 | 0.001846 | -0.002573 | 0.04497 | -0.014657 | 3.19004 | 0.00838 | -0.07547 | 0.00838 | 3.23089 | -0.07101 | -0.07547 | -0.07101 | 3.12101 | 1.67375 | 0.01112 | -0.00686 | 0.01112 | 1.68374 | -0.0108 | -0.00686 | -0.0108 | 1.6775 | 4.17729 | 2.94795 | 4.17729 | 62.7746 | 1,392.83 | 786.477 | 0 | 0 | 0 | 17.1266 | 0.038 | 0.021457 | 0 | 0 | 0 | 1 | 1 |
8000016 | data_PCOD8000016
_publ_section_title
;
Structure prediction by ZEFSAII (Michael W. Deem and Ramdas Pophale) SiO2
PCOD8000016
Probable space group: P 1
;
_chemical_formula_sum "Si O2"
_cell_formula_units_Z 8
_cell_length_a 7.325930
_cell_length_b 5.243710
_cell_length_c 13.298763
_cell_angle_alpha 111.250992
_cell_ang... | P 1 | 1 | Si O2 | 329.938639 | 7.32593 | 5.24371 | 13.298763 | 111.250992 | 132.829517 | 88.704839 | 2.419175 | 0.056128 | -99,156.266623 | -12,394.533328 | 24.246934 | 24.246934 | 17.81657 | 47.31078 | 32.56368 | 17.97874 | 32.65486 | 25.3168 | 32.17912 | 71.17568 | 111.08262 | 2.72598 | 3.67381 | 3.2348 | 4.15594 | 6.12783 | 5.23556 | -0.13185 | 0.06608 | -0.05961 | 0.02864 | 0.01914 | 0.01835 | 1 | 2 | 3 | 4 | 5 | 6 | 47.294 | 12.6301 | 20.8652 | -7.2484 | -3.0683 | 20.2511 | 12.6301 | 99.6452 | 26.1015 | -24.125 | -3.2906 | 17.7135 | 20.8652 | 26.1015 | 159.6643 | -24.3509 | -20.6994 | 20.6212 | -7.2484 | -24.125 | -24.3509 | 36.7571 | 8.2143 | 1.2812 | -3.0683 | -3.2906 | -20.6994 | 8.2143 | 12.7489 | -1.9138 | 1 | 2 | 3 | 4 | 5 | 6 | 0.031076 | 0.001852 | -0.000595 | 0.007978 | -0.001313 | -0.02108 | 0.001852 | 0.01405 | -0.000258 | 0.010819 | -0.004769 | -0.009673 | -0.000595 | -0.000258 | 0.009002 | 0.003255 | 0.011588 | -0.004804 | 0.007978 | 0.010819 | 0.003255 | 0.043132 | -0.020249 | -0.016363 | -0.001313 | -0.004769 | 0.011588 | -0.020249 | 0.109264 | 0.003409 | 4.04462 | 0.13881 | -0.19221 | 0.13881 | 4.11661 | -0.06098 | -0.19221 | -0.06098 | 4.44924 | 1.91696 | 0.01078 | -0.01184 | 0.01078 | 1.95579 | -0.00436 | -0.01184 | -0.00436 | 1.97245 | 2.06749 | 1.11135 | 1.94907 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | null |
8000017 | data_PCOD8000017
_publ_section_title
;
Structure prediction by ZEFSAII (Michael W. Deem and Ramdas Pophale) SiO2
PCOD8000017
Probable space group: P 1
;
_chemical_formula_sum "Si O2"
_cell_formula_units_Z 8
_cell_length_a 7.632002
_cell_length_b 10.128566
_cell_length_c 10.171307
_cell_angle_alpha 136.153465
_cell_an... | P 1 | 1 | Si O2 | 457.596409 | 7.632002 | 10.128566 | 10.171307 | 136.153465 | 67.970607 | 89.950452 | 1.744286 | 0.04136 | -99,131.304973 | -12,391.413122 | 17.482655 | 17.482655 | 24.17819 | 32.11375 | 28.14597 | 18.55901 | 23.75198 | 21.15549 | 39.90904 | 58.02887 | 43.99038 | 3.2617 | 3.68992 | 3.4824 | 5.29573 | 6.04672 | 5.68364 | 0.301 | -0.00698 | 0.20701 | 0.29926 | -0.00634 | 0.39476 | 1 | 2 | 3 | 4 | 5 | 6 | 55.2904 | 16.1975 | 13.2395 | -5.6396 | 15.5142 | 6.0782 | 16.1975 | 71.9992 | 20.8692 | -5.5371 | 1.7449 | -1.8121 | 13.2395 | 20.8692 | 61.1218 | 6.6972 | 15.4425 | 5.0094 | -5.6396 | -5.5371 | 6.6972 | 33.2859 | 1.8946 | 2.5446 | 15.5142 | 1.7449 | 15.4425 | 1.8946 | 25.227 | 3.3867 | 1 | 2 | 3 | 4 | 5 | 6 | 0.025057 | -0.005187 | 0.000159 | 0.004845 | -0.014319 | -0.008889 | -0.005187 | 0.017233 | -0.006803 | 0.002668 | 0.00528 | 0.005078 | 0.000159 | -0.006803 | 0.022732 | -0.004573 | -0.012508 | -0.005148 | 0.004845 | 0.002668 | -0.004573 | 0.032766 | -0.002089 | -0.005489 | -0.014319 | 0.00528 | -0.012508 | -0.002089 | 0.056135 | -0.001797 | 3.19552 | 0.06195 | 0.03044 | 0.06195 | 3.05232 | 0.06929 | 0.03044 | 0.06929 | 3.19727 | 1.66198 | 0.00001 | -0.00025 | 0.00001 | 1.66335 | 0.00451 | -0.00025 | 0.00451 | 1.67029 | 4.11075 | 2.86949 | 4.11075 | 78.6012 | 1,717.7 | 984.762 | 0 | 0 | 0 | 22.6053 | 0.0494 | 0.028321 | 0 | 0 | 0 | 1 | 3 |
8000018 | data_PCOD8000018
_publ_section_title
;
Structure prediction by ZEFSAII (Michael W. Deem and Ramdas Pophale) SiO2
PCOD8000018
Probable space group: P 1
;
_chemical_formula_sum "Si O2"
_cell_formula_units_Z 8
_cell_length_a 14.033172
_cell_length_b 6.996147
_cell_length_c 8.804104
_cell_angle_alpha 54.877247
_cell_angl... | P 1 | 1 | Si O2 | 346.348259 | 14.033172 | 6.996147 | 8.804104 | 54.877247 | 137.603291 | 143.495178 | 2.304557 | 0.037378 | -99,179.828356 | -12,397.478545 | 23.098139 | 23.098139 | 26.75377 | 48.36084 | 37.55731 | 21.61285 | 30.89289 | 26.25287 | 89.94328 | 41.57627 | 55.62222 | 3.06223 | 3.6611 | 3.37498 | 4.91028 | 6.23331 | 5.61092 | 0.04909 | 0.24796 | 0.10621 | 0.12497 | 0.40096 | 0.09341 | 1 | 2 | 3 | 4 | 5 | 6 | 117.9817 | 16.8377 | 40.0157 | -11.8893 | -8.1663 | 19.6813 | 16.8377 | 56.9967 | 26.5046 | -17.2433 | 2.1949 | 8.0481 | 40.0157 | 26.5046 | 93.553 | -29.8362 | -9.2069 | 9.6796 | -11.8893 | -17.2433 | -29.8362 | 30.5081 | 14.247 | -6.0667 | -8.1663 | 2.1949 | -9.2069 | 14.247 | 36.2886 | -4.5261 | 1 | 2 | 3 | 4 | 5 | 6 | 0.011118 | -0.001181 | -0.004458 | -0.002841 | 0.001713 | -0.00677 | -0.001181 | 0.024052 | -0.002247 | 0.014032 | -0.008285 | -0.003891 | -0.004458 | -0.002247 | 0.017978 | 0.015847 | -0.002447 | 0.00065 | -0.002841 | 0.014032 | 0.015847 | 0.066611 | -0.023193 | 0.00342 | 0.001713 | -0.008285 | -0.002447 | -0.023193 | 0.037337 | 0.003274 | 4.23118 | 0.10466 | -0.19976 | 0.10466 | 3.76715 | -0.254 | -0.19976 | -0.254 | 3.99579 | 1.91092 | 0.0049 | -0.01255 | 0.0049 | 1.88806 | -0.02872 | -0.01255 | -0.02872 | 1.90834 | 2.88738 | 0.66235 | 2.88738 | 0 | 0 | 0 | 9.33121 | 269.417 | 116.907 | 0 | 0 | 0 | 0.692697 | 0.002 | 0.000868 | null | null |
8000019 | data_PCOD8000019
_publ_section_title
;
Structure prediction by ZEFSAII (Michael W. Deem and Ramdas Pophale) SiO2
PCOD8000019
Probable space group: P 1
;
_chemical_formula_sum "Si O2"
_cell_formula_units_Z 8
_cell_length_a 9.102467
_cell_length_b 7.603598
_cell_length_c 13.053365
_cell_angle_alpha 88.609633
_cell_angl... | P 1 | 1 | Si O2 | 460.998288 | 9.102467 | 7.603598 | 13.053365 | 88.609633 | 145.939291 | 104.511938 | 1.731415 | 0.020591 | -99,108.323933 | -12,388.540492 | 17.353643 | 17.353643 | 48.5659 | 51.27604 | 49.92097 | 26.4045 | 29.26092 | 27.83271 | 62.17821 | 59.41834 | 60.64378 | 3.90494 | 4.11074 | 4.00916 | 6.95544 | 7.22099 | 7.08946 | 0.27532 | 0.39771 | 0.28811 | 0.19492 | 0.40777 | 0.19098 | 1 | 2 | 3 | 4 | 5 | 6 | 88.7473 | 31.5954 | 42.1656 | -2.7205 | 0.8535 | -0.994 | 31.5954 | 78.6 | 29.6372 | 2.1341 | -12.9876 | 2.4545 | 42.1656 | 29.6372 | 87.3405 | -6.6286 | -9.2039 | -3.1272 | -2.7205 | 2.1341 | -6.6286 | 24.6731 | -0.6304 | -5.4342 | 0.8535 | -12.9876 | -9.2039 | -0.6304 | 35.3349 | -0.6291 | 1 | 2 | 3 | 4 | 5 | 6 | 0.016083 | -0.004634 | -0.006558 | 0.000355 | -0.00379 | 0.000178 | -0.004634 | 0.01683 | -0.003214 | -0.00312 | 0.00537 | -0.001939 | -0.006558 | -0.003214 | 0.01649 | 0.004562 | 0.003393 | 0.002227 | 0.000355 | -0.00312 | 0.004562 | 0.043687 | 0.000942 | 0.007257 | -0.00379 | 0.00537 | 0.003393 | 0.000942 | 0.031276 | 0.000515 | 3.0827 | -0.07751 | 0.08949 | -0.07751 | 3.06035 | 0.05772 | 0.08949 | 0.05772 | 3.21902 | 1.65286 | -0.00358 | 0.0095 | -0.00358 | 1.65862 | 0.0041 | 0.0095 | 0.0041 | 1.66983 | 4.08041 | 3.25298 | 4.08041 | 79.8023 | 1,731.08 | 999.81 | 0 | 0 | 0 | 25.1705 | 0.0546 | 0.031535 | 0 | 0 | 0 | 1 | 2 |
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