[Mon Jun 30 23:05:18 CST 2025] [MD] [warn] 'Starting MedeA Core 3.8.1' MedeA version 3.8.1 #------------------------------------------------------------------------------- # This calculation has 1 stage #------------------------------------------------------------------------------- Stage 1: VASP 6 #------------------------------------------------------------------------------- # Running the calculation #------------------------------------------------------------------------------- Stage 1: VASP 6 Sucessfully opened MedeA database from /home/user/MD/Databases/MedeA.db Elastic properties calculation using a strain of 0.005 Need to run a total of 13 calculations, 1 for the unstrained system and 12 strained systems for each of the 1 strain levels. The atom positions will be relaxed in structures where the atoms are not fixed by symmetry, i.e. where the number of degrees of freedom (DOF) is greater than zero. The convergence criterion is 0.02 eV/Ang. Strain Spacegroup DOF ----------- ----------------- --- unstrained: P1 591 plus for each strain +e1: P1 591 -e1: P1 591 +e2: P1 591 -e2: P1 591 +e3: P1 591 -e3: P1 591 +e4: P1 591 -e4: P1 591 +e5: P1 591 -e5: P1 591 +e6: P1 591 -e6: P1 591 Symbolic elastic constant matrix: C11 C12 C13 C14 C15 C16 C12 C22 C23 C24 C25 C26 C13 C23 C33 C34 C35 C36 C14 C24 C34 C44 C45 C46 C15 C25 C35 C45 C55 C56 C16 C26 C36 C46 C56 C66 VASP parameters =============== This is a calculation based on density functional theory and the GGA-PBE exchange-correlation functional for describing the interactions. Since no magnetic moments are in the model, this is a non-magnetic calculation using 'normal' precision and a default planewave cutoff energy of 400.000 eV. The electronic iterations convergence is 1.00E-05 eV using the Normal (blocked Davidson) algorithm and reciprocal space projection operators. The requested k-spacing is 0.5 per Angstrom, which leads to a 1x1x1 mesh. This corresponds to actual k-spacings of 0.466 x 0.466 x 0.466 per Angstrom. The k-mesh is forced to be centered on the gamma point. Using first order Methfessel-Paxton smearing with a width of 0.2 eV. Other non-default parameters: VASP version is for GPUs ========================================== ------------------------------------------------------------------------ Using version 4.0 GGA-PBE / PAW potentials: C PAW_PBE C 08Apr2002 N PAW_PBE N 08Apr2002 O PAW_PBE O 08Apr2002 H PAW_PBE H 15Jun2001 Results for initial structural minimization ------------------------------------------------------------------------ There are 1 symmetry-unique k-points The plane wave cutoff is 400.00 eV VASP energy: -1428.541663 eV for C110N10O25H52 cell Electronic contributions: Empirical Formula Cell C110N10O25H52 C110N10O25H52 ----------------- ----------------- VASP Energy -1428.541663 -1428.541663 eV = -137833.284 -137833.284 kJ/mol Cell parameters: Parameter Value ---------- ------------ a 13.470739 b 13.470739 c 13.470739 alpha 90.000000 beta 90.000000 gamma 90.000000 Volume 2444.411314 Ang^3 Density: 1.300 Mg/m^3 The pressure given below is exerted by the system according to its volume. Positive pressure would cause expansion during full geometry optimization. Pressure: -1.145 GPa = -11.450 kbar XX YY ZZ YZ XZ XY Stress: 1.258 1.000 1.177 0.089 -0.274 -0.121 GPa = 12.581 10.002 11.766 0.887 -2.742 -1.208 kbar The stress tensor above is imposed on the system, i.e. negative values of diagonal components would cause expansion of the corresponding lattice parameter upon full geometry optimization. The pressure and stress include only electronic terms, i.e. the vibrational, temperature and other terms are not included here. Fractional Coordinates: Atom Initial Coordinates Final Coordinates ----- -------- -------- -------- -------- -------- -------- oxydiphenylene_pyromellitide_1::C1 0.9354 0.4448 0.8810 0.9354 0.4448 0.8810 oxydiphenylene_pyromellitide_1::C2 0.0220 0.4966 0.9253 0.0220 0.4966 0.9253 oxydiphenylene_pyromellitide_1::C3 0.0285 0.5912 0.8824 0.0285 0.5912 0.8824 oxydiphenylene_pyromellitide_1::C4 0.9483 0.5998 0.8059 0.9483 0.5998 0.8059 oxydiphenylene_pyromellitide_1::N1 0.8954 0.5111 0.8130 0.8954 0.5111 0.8130 oxydiphenylene_pyromellitide_1::C5 0.0971 0.6612 0.9149 0.0971 0.6612 0.9149 oxydiphenylene_pyromellitide_1::C6 0.1573 0.6302 0.9927 0.1573 0.6302 0.9927 oxydiphenylene_pyromellitide_1::C7 0.1518 0.5349 0.0342 0.1518 0.5349 0.0342 oxydiphenylene_pyromellitide_1::C8 0.0845 0.4643 0.0010 0.0845 0.4643 0.0010 oxydiphenylene_pyromellitide_1::C9 0.2151 0.5324 0.1245 0.2151 0.5324 0.1245 oxydiphenylene_pyromellitide_1::N2 0.2523 0.6303 0.1363 0.2523 0.6303 0.1363 oxydiphenylene_pyromellitide_1::C10 0.2238 0.6917 0.0552 0.2238 0.6917 0.0552 oxydiphenylene_pyromellitide_1::C11 0.2717 0.6730 0.2309 0.2717 0.6730 0.2309 oxydiphenylene_pyromellitide_1::C12 0.3410 0.7491 0.2414 0.3410 0.7491 0.2414 oxydiphenylene_pyromellitide_1::C13 0.3472 0.8019 0.3303 0.3472 0.8019 0.3303 oxydiphenylene_pyromellitide_1::C14 0.2838 0.7771 0.4081 0.2838 0.7771 0.4081 oxydiphenylene_pyromellitide_1::C15 0.2149 0.6999 0.3982 0.2149 0.6999 0.3982 oxydiphenylene_pyromellitide_1::C16 0.2088 0.6479 0.3099 0.2088 0.6479 0.3099 oxydiphenylene_pyromellitide_1::O1 0.2809 0.8237 0.4987 0.2809 0.8237 0.4987 oxydiphenylene_pyromellitide_1::C17 0.3315 0.9109 0.5209 0.3315 0.9109 0.5209 oxydiphenylene_pyromellitide_1::C18 0.4345 0.9184 0.5232 0.4345 0.9184 0.5232 oxydiphenylene_pyromellitide_1::C19 0.4777 0.0023 0.5657 0.4777 0.0023 0.5657 oxydiphenylene_pyromellitide_1::C20 0.4176 0.0771 0.6047 0.4176 0.0771 0.6047 oxydiphenylene_pyromellitide_1::C21 0.3142 0.0701 0.5991 0.3142 0.0701 0.5991 oxydiphenylene_pyromellitide_1::C22 0.2716 0.9868 0.5569 0.2716 0.9868 0.5569 oxydiphenylene_pyromellitide_1::O2 0.9039 0.3615 0.8992 0.9039 0.3615 0.8992 oxydiphenylene_pyromellitide_1::O3 -0.0698 0.6671 0.7478 0.9302 0.6671 0.7478 oxydiphenylene_pyromellitide_1::O4 0.2301 0.4633 0.1812 0.2301 0.4633 0.1812 oxydiphenylene_pyromellitide_1::O5 0.2467 0.7788 0.0449 0.2467 0.7788 0.0449 oxydiphenylene_pyromellitide_1::H1 0.1002 0.7360 0.8847 0.1002 0.7360 0.8847 oxydiphenylene_pyromellitide_1::H2 0.0774 0.3910 0.0346 0.0774 0.3910 0.0346 oxydiphenylene_pyromellitide_1::H3 0.3882 0.7692 0.1790 0.3882 0.7692 0.1790 oxydiphenylene_pyromellitide_1::H4 0.3997 0.8630 0.3374 0.3997 0.8630 0.3374 oxydiphenylene_pyromellitide_1::H5 0.1646 0.6837 0.4595 0.1646 0.6837 0.4595 oxydiphenylene_pyromellitide_1::H6 0.1539 0.5892 0.3013 0.1539 0.5892 0.3013 oxydiphenylene_pyromellitide_1::H7 0.4823 0.8586 0.4975 0.4823 0.8586 0.4975 oxydiphenylene_pyromellitide_1::H8 0.5582 0.0065 0.5721 0.5582 0.0065 0.5721 oxydiphenylene_pyromellitide_1::H9 0.2679 0.1281 0.6307 0.2679 0.1281 0.6307 oxydiphenylene_pyromellitide_1::H10 0.1916 -0.0239 0.5564 0.1916 0.9761 0.5564 oxydiphenylene_pyromellitide_2::C1 0.5331 0.1531 0.7306 0.5331 0.1531 0.7306 oxydiphenylene_pyromellitide_2::C2 0.5419 0.2547 0.7731 0.5419 0.2547 0.7731 oxydiphenylene_pyromellitide_2::C3 0.4705 0.3151 0.7279 0.4705 0.3151 0.7279 oxydiphenylene_pyromellitide_2::C4 0.4196 0.2560 0.6507 0.4196 0.2560 0.6507 oxydiphenylene_pyromellitide_2::N1 0.4592 0.1595 0.6557 0.4592 0.1595 0.6557 oxydiphenylene_pyromellitide_2::C5 0.4553 0.4139 0.7542 0.4553 0.4139 0.7542 oxydiphenylene_pyromellitide_2::C6 0.5201 0.4497 0.8259 0.5201 0.4497 0.8259 oxydiphenylene_pyromellitide_2::C7 0.5930 0.3899 0.8692 0.5930 0.3899 0.8692 oxydiphenylene_pyromellitide_2::C8 0.6057 0.2901 0.8461 0.6057 0.2901 0.8461 oxydiphenylene_pyromellitide_2::C9 0.6563 0.4532 0.9326 0.6563 0.4532 0.9326 oxydiphenylene_pyromellitide_2::N2 0.6238 0.5525 0.9177 0.6238 0.5525 0.9177 oxydiphenylene_pyromellitide_2::C10 0.5344 0.5531 0.8619 0.5344 0.5531 0.8619 oxydiphenylene_pyromellitide_2::C11 0.6875 0.6357 0.9320 0.6875 0.6357 0.9320 oxydiphenylene_pyromellitide_2::C12 0.7621 0.6313 0.0042 0.7621 0.6313 0.0042 oxydiphenylene_pyromellitide_2::C13 0.8356 0.7035 0.0063 0.8356 0.7035 0.0063 oxydiphenylene_pyromellitide_2::C14 0.8333 0.7818 0.9389 0.8333 0.7818 0.9389 oxydiphenylene_pyromellitide_2::C15 0.7564 0.7896 0.8701 0.7564 0.7896 0.8701 oxydiphenylene_pyromellitide_2::C16 0.6836 0.7164 0.8662 0.6836 0.7164 0.8662 oxydiphenylene_pyromellitide_2::O1 0.9098 0.8519 0.9384 0.9098 0.8519 0.9384 oxydiphenylene_pyromellitide_2::C17 0.9339 0.8888 0.0315 0.9339 0.8888 0.0315 oxydiphenylene_pyromellitide_2::C18 0.0334 0.8986 0.0594 0.0334 0.8986 0.0594 oxydiphenylene_pyromellitide_2::C19 0.0570 0.9281 0.1562 0.0570 0.9281 0.1562 oxydiphenylene_pyromellitide_2::C20 0.9805 0.9503 0.2224 0.9805 0.9503 0.2224 oxydiphenylene_pyromellitide_2::C21 0.8815 0.9484 0.1905 0.8815 0.9484 0.1905 oxydiphenylene_pyromellitide_2::C22 0.8578 0.9167 0.0961 0.8578 0.9167 0.0961 oxydiphenylene_pyromellitide_2::O2 0.5764 0.0778 0.7558 0.5764 0.0778 0.7558 oxydiphenylene_pyromellitide_2::O3 0.3561 0.2840 0.5921 0.3561 0.2840 0.5921 oxydiphenylene_pyromellitide_2::O4 0.7245 0.4264 0.9858 0.7245 0.4264 0.9858 oxydiphenylene_pyromellitide_2::O5 0.4814 0.6250 0.8464 0.4814 0.6250 0.8464 oxydiphenylene_pyromellitide_2::H1 0.3986 0.4597 0.7193 0.3986 0.4597 0.7193 oxydiphenylene_pyromellitide_2::H2 0.6635 0.2450 0.8803 0.6635 0.2450 0.8803 oxydiphenylene_pyromellitide_2::H3 0.7638 0.5712 0.0577 0.7638 0.5712 0.0577 oxydiphenylene_pyromellitide_2::H4 0.8932 0.7001 0.0630 0.8932 0.7001 0.0630 oxydiphenylene_pyromellitide_2::H5 0.7530 0.8526 0.8197 0.7530 0.8526 0.8197 oxydiphenylene_pyromellitide_2::H6 0.6239 0.7231 0.8120 0.6239 0.7231 0.8120 oxydiphenylene_pyromellitide_2::H7 0.0925 0.8794 0.0076 0.0925 0.8794 0.0076 oxydiphenylene_pyromellitide_2::H8 0.1344 -0.0694 0.1798 0.1344 0.9306 0.1798 oxydiphenylene_pyromellitide_2::H9 0.8223 0.9701 0.2412 0.8223 0.9701 0.2412 oxydiphenylene_pyromellitide_2::H10 0.7806 0.9114 0.0726 0.7806 0.9114 0.0726 oxydiphenylene_pyromellitide_3::C1 0.9322 0.9144 0.3927 0.9322 0.9144 0.3927 oxydiphenylene_pyromellitide_3::C2 0.9362 0.9675 0.4878 0.9362 0.9675 0.4878 oxydiphenylene_pyromellitide_3::C3 0.0143 0.0358 0.4829 0.0143 0.0358 0.4829 oxydiphenylene_pyromellitide_3::C4 0.0501 0.0398 0.3771 0.0501 0.0398 0.3771 oxydiphenylene_pyromellitide_3::N1 0.9939 0.9662 0.3262 0.9939 0.9662 0.3262 oxydiphenylene_pyromellitide_3::C5 0.0455 0.0871 0.5671 0.0455 0.0871 0.5671 oxydiphenylene_pyromellitide_3::C6 0.9885 0.0718 0.6525 0.9885 0.0718 0.6525 oxydiphenylene_pyromellitide_3::C7 0.9022 0.0150 0.6507 0.9022 0.0150 0.6507 oxydiphenylene_pyromellitide_3::C8 0.8750 0.9569 0.5698 0.8750 0.9569 0.5698 oxydiphenylene_pyromellitide_3::C9 0.8506 0.0228 0.7468 0.8506 0.0228 0.7468 oxydiphenylene_pyromellitide_3::N2 0.9118 0.0782 0.8094 0.9118 0.0782 0.8094 oxydiphenylene_pyromellitide_3::C10 0.0035 0.1108 0.7574 0.0035 0.1108 0.7574 oxydiphenylene_pyromellitide_3::C11 0.8852 0.1094 0.9070 0.8852 0.1094 0.9070 oxydiphenylene_pyromellitide_3::C12 0.7850 0.1104 -0.0635 0.7850 0.1104 0.9365 oxydiphenylene_pyromellitide_3::C13 0.7580 0.1433 0.0308 0.7580 0.1433 0.0308 oxydiphenylene_pyromellitide_3::C14 0.8301 0.1778 0.0967 0.8301 0.1778 0.0967 oxydiphenylene_pyromellitide_3::C15 0.9300 0.1754 0.0688 0.9300 0.1754 0.0688 oxydiphenylene_pyromellitide_3::C16 0.9576 0.1406 -0.0244 0.9576 0.1406 0.9756 oxydiphenylene_pyromellitide_3::O1 0.8118 0.2056 0.1942 0.8118 0.2056 0.1942 oxydiphenylene_pyromellitide_3::C17 0.7266 0.2513 0.2274 0.7266 0.2513 0.2274 oxydiphenylene_pyromellitide_3::C18 0.6563 0.2991 0.1679 0.6563 0.2991 0.1679 oxydiphenylene_pyromellitide_3::C19 0.5771 0.3497 0.2118 0.5771 0.3497 0.2118 oxydiphenylene_pyromellitide_3::C20 0.5674 0.3528 0.3147 0.5674 0.3528 0.3147 oxydiphenylene_pyromellitide_3::C21 0.6375 0.3037 0.3741 0.6375 0.3037 0.3741 oxydiphenylene_pyromellitide_3::C22 0.7163 0.2529 0.3310 0.7163 0.2529 0.3310 oxydiphenylene_pyromellitide_3::O2 0.8869 0.8377 0.3749 0.8869 0.8377 0.3749 oxydiphenylene_pyromellitide_3::O3 0.1116 0.0945 0.3398 0.1116 0.0945 0.3398 oxydiphenylene_pyromellitide_3::O4 0.7683 0.9883 0.7655 0.7683 0.9883 0.7655 oxydiphenylene_pyromellitide_3::O5 0.1673 0.2761 0.8186 0.1673 0.2761 0.8186 oxydiphenylene_pyromellitide_3::H1 0.1096 0.1363 0.5648 0.1096 0.1363 0.5648 oxydiphenylene_pyromellitide_3::H2 0.8110 0.9073 0.5722 0.8110 0.9073 0.5722 oxydiphenylene_pyromellitide_3::H3 0.7281 0.0828 0.8863 0.7281 0.0828 0.8863 oxydiphenylene_pyromellitide_3::H4 0.6802 0.1404 0.0529 0.6802 0.1404 0.0529 oxydiphenylene_pyromellitide_3::H5 -0.0137 0.1991 0.1220 0.9863 0.1991 0.1220 oxydiphenylene_pyromellitide_3::H6 0.0361 0.1379 0.9566 0.0361 0.1379 0.9566 oxydiphenylene_pyromellitide_3::H7 0.6660 0.3020 0.0878 0.6660 0.3020 0.0878 oxydiphenylene_pyromellitide_3::H8 0.5238 0.3894 0.1654 0.5238 0.3894 0.1654 oxydiphenylene_pyromellitide_3::H9 0.6309 0.3073 0.4548 0.6309 0.3073 0.4548 oxydiphenylene_pyromellitide_3::H10 0.7719 0.2154 0.3765 0.7719 0.2154 0.3765 oxydiphenylene_pyromellitide_4::C1 0.4016 0.3992 0.4013 0.4016 0.3992 0.4013 oxydiphenylene_pyromellitide_4::C2 0.3812 0.4839 0.4717 0.3812 0.4839 0.4717 oxydiphenylene_pyromellitide_4::C3 0.4636 0.5473 0.4710 0.4636 0.5473 0.4710 oxydiphenylene_pyromellitide_4::C4 0.5336 0.5110 0.3946 0.5336 0.5110 0.3946 oxydiphenylene_pyromellitide_4::N1 0.4989 0.4181 0.3635 0.4989 0.4181 0.3635 oxydiphenylene_pyromellitide_4::C5 0.4745 0.6274 0.5354 0.4745 0.6274 0.5354 oxydiphenylene_pyromellitide_4::C6 0.3952 0.6429 0.5992 0.3952 0.6429 0.5992 oxydiphenylene_pyromellitide_4::C7 0.3095 0.5846 0.5963 0.3095 0.5846 0.5963 oxydiphenylene_pyromellitide_4::C8 0.3001 0.5027 0.5334 0.3001 0.5027 0.5334 oxydiphenylene_pyromellitide_4::C9 0.2351 0.6310 0.6638 0.2351 0.6310 0.6638 oxydiphenylene_pyromellitide_4::N2 0.2797 0.7176 0.7038 0.2797 0.7176 0.7038 oxydiphenylene_pyromellitide_4::C10 0.3805 0.7245 0.6717 0.3805 0.7245 0.6717 oxydiphenylene_pyromellitide_4::C11 0.2274 0.8010 0.7436 0.2274 0.8010 0.7436 oxydiphenylene_pyromellitide_4::C12 0.1261 0.8124 0.7235 0.1261 0.8124 0.7235 oxydiphenylene_pyromellitide_4::C13 0.0764 0.8992 0.7496 0.0764 0.8992 0.7496 oxydiphenylene_pyromellitide_4::C14 0.1287 -0.0206 0.7897 0.1287 0.9794 0.7897 oxydiphenylene_pyromellitide_4::C15 0.2274 -0.0352 0.8184 0.2274 0.9648 0.8184 oxydiphenylene_pyromellitide_4::C16 0.2762 0.8760 0.7974 0.2762 0.8760 0.7974 oxydiphenylene_pyromellitide_4::O1 0.0916 0.0751 0.8048 0.0916 0.0751 0.8048 oxydiphenylene_pyromellitide_4::C17 0.1107 0.2707 0.7465 0.1107 0.2707 0.7465 oxydiphenylene_pyromellitide_4::C18 0.0068 0.2277 0.7577 0.0068 0.2277 0.7577 oxydiphenylene_pyromellitide_4::C19 0.9329 0.2668 0.6844 0.9329 0.2668 0.6844 oxydiphenylene_pyromellitide_4::C20 0.9625 0.3198 0.6043 0.9625 0.3198 0.6043 oxydiphenylene_pyromellitide_4::C21 0.0671 0.3365 0.5838 0.0671 0.3365 0.5838 oxydiphenylene_pyromellitide_4::C22 0.1381 0.3109 0.6501 0.1381 0.3109 0.6501 oxydiphenylene_pyromellitide_4::O2 0.3497 0.3288 0.3800 0.3497 0.3288 0.3800 oxydiphenylene_pyromellitide_4::O3 0.6074 0.5525 0.3618 0.6074 0.5525 0.3618 oxydiphenylene_pyromellitide_4::O4 0.1505 0.6013 0.6795 0.1505 0.6013 0.6795 oxydiphenylene_pyromellitide_4::O5 0.4409 0.7867 0.6970 0.4409 0.7867 0.6970 oxydiphenylene_pyromellitide_4::H1 0.5394 0.6758 0.5360 0.5394 0.6758 0.5360 oxydiphenylene_pyromellitide_4::H2 0.2337 0.4568 0.5321 0.2337 0.4568 0.5321 oxydiphenylene_pyromellitide_4::H3 0.0835 0.7530 0.6895 0.0835 0.7530 0.6895 oxydiphenylene_pyromellitide_4::H4 -0.0029 0.9009 0.7377 0.9971 0.9009 0.7377 oxydiphenylene_pyromellitide_4::H5 0.2666 0.0243 0.8567 0.2666 0.0243 0.8567 oxydiphenylene_pyromellitide_4::H6 0.3534 0.8672 0.8190 0.3534 0.8672 0.8190 oxydiphenylene_pyromellitide_4::H7 0.9821 0.2499 0.8327 0.9821 0.2499 0.8327 oxydiphenylene_pyromellitide_4::H8 0.8545 0.2544 0.6994 0.8545 0.2544 0.6994 oxydiphenylene_pyromellitide_4::H9 0.0875 0.3720 0.5139 0.0875 0.3720 0.5139 oxydiphenylene_pyromellitide_4::H10 0.2162 0.3270 0.6369 0.2162 0.3270 0.6369 oxydiphenylene_pyromellitide_5::C1 0.8223 0.4359 0.5886 0.8223 0.4359 0.5886 oxydiphenylene_pyromellitide_5::C2 0.8070 0.5194 0.5207 0.8070 0.5194 0.5207 oxydiphenylene_pyromellitide_5::C3 0.8549 0.4982 0.4307 0.8549 0.4982 0.4307 oxydiphenylene_pyromellitide_5::C4 0.9134 0.4059 0.4446 0.9134 0.4059 0.4446 oxydiphenylene_pyromellitide_5::N1 0.8943 0.3739 0.5446 0.8943 0.3739 0.5446 oxydiphenylene_pyromellitide_5::C5 0.8457 0.5595 0.3479 0.8457 0.5595 0.3479 oxydiphenylene_pyromellitide_5::C6 0.7894 0.6447 0.3639 0.7894 0.6447 0.3639 oxydiphenylene_pyromellitide_5::C7 0.7506 0.6693 0.4568 0.7506 0.6693 0.4568 oxydiphenylene_pyromellitide_5::C8 0.7563 0.6073 0.5386 0.7563 0.6073 0.5386 oxydiphenylene_pyromellitide_5::C9 0.6930 0.7620 0.4476 0.6930 0.7620 0.4476 oxydiphenylene_pyromellitide_5::N2 0.6912 0.7852 0.3464 0.6912 0.7852 0.3464 oxydiphenylene_pyromellitide_5::C10 0.7498 0.7176 0.2912 0.7498 0.7176 0.2912 oxydiphenylene_pyromellitide_5::C11 0.6396 0.8682 0.3078 0.6396 0.8682 0.3078 oxydiphenylene_pyromellitide_5::C12 0.5807 0.8599 0.2228 0.5807 0.8599 0.2228 oxydiphenylene_pyromellitide_5::C13 0.5216 -0.0607 0.1923 0.5216 0.9393 0.1923 oxydiphenylene_pyromellitide_5::C14 0.5219 0.0274 0.2478 0.5219 0.0274 0.2478 oxydiphenylene_pyromellitide_5::C15 0.5842 0.0368 0.3304 0.5842 0.0368 0.3304 oxydiphenylene_pyromellitide_5::C16 0.6432 0.9581 0.3600 0.6432 0.9581 0.3600 oxydiphenylene_pyromellitide_5::O1 0.4603 0.1070 0.2336 0.4603 0.1070 0.2336 oxydiphenylene_pyromellitide_5::C17 0.4144 0.1284 0.1443 0.4144 0.1284 0.1443 oxydiphenylene_pyromellitide_5::C18 0.3262 0.1824 0.1521 0.3262 0.1824 0.1521 oxydiphenylene_pyromellitide_5::C19 0.2786 0.2129 0.0656 0.2786 0.2129 0.0656 oxydiphenylene_pyromellitide_5::C20 0.3176 0.1893 -0.0277 0.3176 0.1893 0.9723 oxydiphenylene_pyromellitide_5::C21 0.4056 0.1350 -0.0336 0.4056 0.1350 0.9664 oxydiphenylene_pyromellitide_5::C22 0.4554 0.1050 0.0520 0.4554 0.1050 0.0520 oxydiphenylene_pyromellitide_5::O2 0.7812 0.4206 0.6687 0.7812 0.4206 0.6687 oxydiphenylene_pyromellitide_5::O3 -0.0308 0.3642 0.3870 0.9692 0.3642 0.3870 oxydiphenylene_pyromellitide_5::O4 0.6517 0.8078 0.5147 0.6517 0.8078 0.5147 oxydiphenylene_pyromellitide_5::O5 0.7603 0.7190 0.2016 0.7603 0.7190 0.2016 oxydiphenylene_pyromellitide_5::H1 -0.1220 0.5411 0.2761 0.8780 0.5411 0.2761 oxydiphenylene_pyromellitide_5::H2 0.7228 0.6255 0.6100 0.7228 0.6255 0.6100 oxydiphenylene_pyromellitide_5::H3 0.5792 0.7902 0.1817 0.5792 0.7902 0.1817 oxydiphenylene_pyromellitide_5::H4 0.4730 -0.0692 0.1283 0.4730 0.9308 0.1283 oxydiphenylene_pyromellitide_5::H5 0.5831 0.1062 0.3715 0.5831 0.1062 0.3715 oxydiphenylene_pyromellitide_5::H6 0.6900 0.9651 0.4254 0.6900 0.9651 0.4254 oxydiphenylene_pyromellitide_5::H7 0.2973 0.2007 0.2255 0.2973 0.2007 0.2255 oxydiphenylene_pyromellitide_5::H8 0.2102 0.2560 0.0713 0.2102 0.2560 0.0713 oxydiphenylene_pyromellitide_5::H9 0.4366 0.1144 0.8945 0.4366 0.1144 0.8945 oxydiphenylene_pyromellitide_5::H10 0.5249 0.0641 0.0463 0.5249 0.0641 0.0463 H_head 0.8371 0.4924 0.7677 0.8371 0.4924 0.7677 H_tail 0.2792 0.2136 0.9056 0.2792 0.2136 0.9056 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- oxydiphenylene_pyromellitide_1::C1 0.697 1.453 0.093 2.244 oxydiphenylene_pyromellitide_1::C2 0.700 1.507 0.037 2.244 oxydiphenylene_pyromellitide_1::C3 0.700 1.498 0.037 2.234 oxydiphenylene_pyromellitide_1::C4 0.696 1.442 0.092 2.230 oxydiphenylene_pyromellitide_1::N1 0.973 2.267 0.027 3.267 oxydiphenylene_pyromellitide_1::C5 0.699 1.491 0.033 2.223 oxydiphenylene_pyromellitide_1::C6 0.699 1.508 0.038 2.245 oxydiphenylene_pyromellitide_1::C7 0.699 1.506 0.037 2.243 oxydiphenylene_pyromellitide_1::C8 0.696 1.490 0.033 2.219 oxydiphenylene_pyromellitide_1::C9 0.697 1.443 0.091 2.231 oxydiphenylene_pyromellitide_1::N2 0.967 2.229 0.032 3.228 oxydiphenylene_pyromellitide_1::C10 0.698 1.441 0.090 2.230 oxydiphenylene_pyromellitide_1::C11 0.682 1.490 0.047 2.219 oxydiphenylene_pyromellitide_1::C12 0.696 1.494 0.033 2.223 oxydiphenylene_pyromellitide_1::C13 0.692 1.510 0.032 2.234 oxydiphenylene_pyromellitide_1::C14 0.689 1.455 0.056 2.200 oxydiphenylene_pyromellitide_1::C15 0.695 1.510 0.032 2.238 oxydiphenylene_pyromellitide_1::C16 0.696 1.499 0.033 2.229 oxydiphenylene_pyromellitide_1::O1 1.244 2.931 0.022 4.197 oxydiphenylene_pyromellitide_1::C17 0.688 1.459 0.055 2.202 oxydiphenylene_pyromellitide_1::C18 0.696 1.504 0.032 2.232 oxydiphenylene_pyromellitide_1::C19 0.695 1.494 0.032 2.222 oxydiphenylene_pyromellitide_1::C20 0.683 1.488 0.046 2.218 oxydiphenylene_pyromellitide_1::C21 0.697 1.502 0.033 2.232 oxydiphenylene_pyromellitide_1::C22 0.699 1.513 0.033 2.245 oxydiphenylene_pyromellitide_1::O2 1.277 2.880 0.023 4.180 oxydiphenylene_pyromellitide_1::O3 1.276 2.877 0.023 4.176 oxydiphenylene_pyromellitide_1::O4 1.279 2.871 0.024 4.173 oxydiphenylene_pyromellitide_1::O5 1.278 2.875 0.024 4.177 oxydiphenylene_pyromellitide_1::H1 0.162 0.002 0.000 0.165 oxydiphenylene_pyromellitide_1::H2 0.162 0.002 0.000 0.165 oxydiphenylene_pyromellitide_1::H3 0.165 0.002 0.000 0.167 oxydiphenylene_pyromellitide_1::H4 0.164 0.002 0.000 0.166 oxydiphenylene_pyromellitide_1::H5 0.164 0.002 0.000 0.167 oxydiphenylene_pyromellitide_1::H6 0.165 0.002 0.000 0.167 oxydiphenylene_pyromellitide_1::H7 0.164 0.002 0.000 0.166 oxydiphenylene_pyromellitide_1::H8 0.164 0.002 0.000 0.166 oxydiphenylene_pyromellitide_1::H9 0.166 0.002 0.000 0.168 oxydiphenylene_pyromellitide_1::H10 0.165 0.002 0.000 0.167 oxydiphenylene_pyromellitide_2::C1 0.698 1.445 0.091 2.233 oxydiphenylene_pyromellitide_2::C2 0.700 1.506 0.038 2.243 oxydiphenylene_pyromellitide_2::C3 0.700 1.511 0.038 2.249 oxydiphenylene_pyromellitide_2::C4 0.698 1.451 0.092 2.241 oxydiphenylene_pyromellitide_2::N1 0.966 2.235 0.032 3.234 oxydiphenylene_pyromellitide_2::C5 0.696 1.492 0.033 2.221 oxydiphenylene_pyromellitide_2::C6 0.700 1.508 0.038 2.246 oxydiphenylene_pyromellitide_2::C7 0.701 1.511 0.038 2.250 oxydiphenylene_pyromellitide_2::C8 0.697 1.491 0.033 2.221 oxydiphenylene_pyromellitide_2::C9 0.698 1.448 0.091 2.237 oxydiphenylene_pyromellitide_2::N2 0.965 2.225 0.031 3.222 oxydiphenylene_pyromellitide_2::C10 0.696 1.443 0.090 2.229 oxydiphenylene_pyromellitide_2::C11 0.682 1.480 0.046 2.208 oxydiphenylene_pyromellitide_2::C12 0.697 1.502 0.033 2.231 oxydiphenylene_pyromellitide_2::C13 0.697 1.508 0.033 2.238 oxydiphenylene_pyromellitide_2::C14 0.689 1.453 0.054 2.196 oxydiphenylene_pyromellitide_2::C15 0.698 1.507 0.032 2.237 oxydiphenylene_pyromellitide_2::C16 0.694 1.496 0.032 2.223 oxydiphenylene_pyromellitide_2::O1 1.248 2.912 0.021 4.181 oxydiphenylene_pyromellitide_2::C17 0.689 1.451 0.055 2.195 oxydiphenylene_pyromellitide_2::C18 0.694 1.499 0.031 2.225 oxydiphenylene_pyromellitide_2::C19 0.694 1.489 0.032 2.215 oxydiphenylene_pyromellitide_2::C20 0.682 1.485 0.046 2.212 oxydiphenylene_pyromellitide_2::C21 0.699 1.501 0.033 2.233 oxydiphenylene_pyromellitide_2::C22 0.698 1.512 0.033 2.243 oxydiphenylene_pyromellitide_2::O2 1.282 2.869 0.025 4.175 oxydiphenylene_pyromellitide_2::O3 1.278 2.882 0.024 4.184 oxydiphenylene_pyromellitide_2::O4 1.280 2.877 0.024 4.181 oxydiphenylene_pyromellitide_2::O5 1.279 2.874 0.024 4.176 oxydiphenylene_pyromellitide_2::H1 0.163 0.002 0.000 0.165 oxydiphenylene_pyromellitide_2::H2 0.161 0.002 0.000 0.164 oxydiphenylene_pyromellitide_2::H3 0.165 0.002 0.000 0.167 oxydiphenylene_pyromellitide_2::H4 0.165 0.002 0.000 0.167 oxydiphenylene_pyromellitide_2::H5 0.161 0.002 0.000 0.164 oxydiphenylene_pyromellitide_2::H6 0.163 0.002 0.000 0.166 oxydiphenylene_pyromellitide_2::H7 0.163 0.002 0.000 0.165 oxydiphenylene_pyromellitide_2::H8 0.163 0.002 0.000 0.166 oxydiphenylene_pyromellitide_2::H9 0.165 0.002 0.000 0.168 oxydiphenylene_pyromellitide_2::H10 0.164 0.002 0.000 0.166 oxydiphenylene_pyromellitide_3::C1 0.700 1.455 0.092 2.247 oxydiphenylene_pyromellitide_3::C2 0.701 1.520 0.039 2.260 oxydiphenylene_pyromellitide_3::C3 0.697 1.497 0.037 2.231 oxydiphenylene_pyromellitide_3::C4 0.695 1.434 0.090 2.219 oxydiphenylene_pyromellitide_3::N1 0.966 2.232 0.032 3.229 oxydiphenylene_pyromellitide_3::C5 0.694 1.491 0.033 2.218 oxydiphenylene_pyromellitide_3::C6 0.698 1.494 0.037 2.229 oxydiphenylene_pyromellitide_3::C7 0.703 1.519 0.039 2.261 oxydiphenylene_pyromellitide_3::C8 0.697 1.496 0.033 2.226 oxydiphenylene_pyromellitide_3::C9 0.696 1.459 0.093 2.248 oxydiphenylene_pyromellitide_3::N2 0.961 2.218 0.030 3.209 oxydiphenylene_pyromellitide_3::C10 0.657 1.365 0.059 2.080 oxydiphenylene_pyromellitide_3::C11 0.680 1.472 0.045 2.197 oxydiphenylene_pyromellitide_3::C12 0.695 1.497 0.032 2.223 oxydiphenylene_pyromellitide_3::C13 0.693 1.506 0.032 2.232 oxydiphenylene_pyromellitide_3::C14 0.686 1.452 0.054 2.192 oxydiphenylene_pyromellitide_3::C15 0.695 1.501 0.032 2.229 oxydiphenylene_pyromellitide_3::C16 0.694 1.494 0.032 2.221 oxydiphenylene_pyromellitide_3::O1 1.245 2.922 0.021 4.188 oxydiphenylene_pyromellitide_3::C17 0.686 1.447 0.055 2.188 oxydiphenylene_pyromellitide_3::C18 0.693 1.505 0.031 2.229 oxydiphenylene_pyromellitide_3::C19 0.697 1.487 0.033 2.217 oxydiphenylene_pyromellitide_3::C20 0.680 1.482 0.046 2.208 oxydiphenylene_pyromellitide_3::C21 0.696 1.492 0.033 2.221 oxydiphenylene_pyromellitide_3::C22 0.694 1.504 0.032 2.230 oxydiphenylene_pyromellitide_3::O2 1.276 2.887 0.023 4.186 oxydiphenylene_pyromellitide_3::O3 1.280 2.869 0.024 4.173 oxydiphenylene_pyromellitide_3::O4 1.277 2.886 0.023 4.186 oxydiphenylene_pyromellitide_3::O5 1.278 2.867 0.022 4.167 oxydiphenylene_pyromellitide_3::H1 0.163 0.002 0.000 0.165 oxydiphenylene_pyromellitide_3::H2 0.161 0.002 0.000 0.163 oxydiphenylene_pyromellitide_3::H3 0.162 0.002 0.000 0.165 oxydiphenylene_pyromellitide_3::H4 0.165 0.002 0.000 0.167 oxydiphenylene_pyromellitide_3::H5 0.163 0.002 0.000 0.166 oxydiphenylene_pyromellitide_3::H6 0.164 0.002 0.000 0.166 oxydiphenylene_pyromellitide_3::H7 0.164 0.002 0.000 0.166 oxydiphenylene_pyromellitide_3::H8 0.164 0.002 0.000 0.166 oxydiphenylene_pyromellitide_3::H9 0.165 0.002 0.000 0.167 oxydiphenylene_pyromellitide_3::H10 0.164 0.002 0.000 0.166 oxydiphenylene_pyromellitide_4::C1 0.695 1.432 0.090 2.218 oxydiphenylene_pyromellitide_4::C2 0.697 1.492 0.036 2.226 oxydiphenylene_pyromellitide_4::C3 0.700 1.508 0.038 2.246 oxydiphenylene_pyromellitide_4::C4 0.700 1.452 0.092 2.245 oxydiphenylene_pyromellitide_4::N1 0.965 2.233 0.032 3.229 oxydiphenylene_pyromellitide_4::C5 0.696 1.494 0.033 2.223 oxydiphenylene_pyromellitide_4::C6 0.702 1.511 0.038 2.250 oxydiphenylene_pyromellitide_4::C7 0.698 1.505 0.037 2.241 oxydiphenylene_pyromellitide_4::C8 0.695 1.483 0.032 2.211 oxydiphenylene_pyromellitide_4::C9 0.695 1.437 0.089 2.221 oxydiphenylene_pyromellitide_4::N2 0.963 2.219 0.031 3.212 oxydiphenylene_pyromellitide_4::C10 0.697 1.443 0.091 2.231 oxydiphenylene_pyromellitide_4::C11 0.681 1.478 0.045 2.203 oxydiphenylene_pyromellitide_4::C12 0.697 1.502 0.033 2.232 oxydiphenylene_pyromellitide_4::C13 0.694 1.510 0.033 2.237 oxydiphenylene_pyromellitide_4::C14 0.685 1.444 0.053 2.183 oxydiphenylene_pyromellitide_4::C15 0.695 1.501 0.032 2.228 oxydiphenylene_pyromellitide_4::C16 0.695 1.490 0.032 2.217 oxydiphenylene_pyromellitide_4::O1 1.251 2.902 0.019 4.172 oxydiphenylene_pyromellitide_4::C17 0.703 1.435 0.077 2.215 oxydiphenylene_pyromellitide_4::C18 0.674 1.494 0.031 2.199 oxydiphenylene_pyromellitide_4::C19 0.696 1.477 0.031 2.204 oxydiphenylene_pyromellitide_4::C20 0.683 1.484 0.047 2.214 oxydiphenylene_pyromellitide_4::C21 0.702 1.480 0.033 2.215 oxydiphenylene_pyromellitide_4::C22 0.704 1.502 0.031 2.238 oxydiphenylene_pyromellitide_4::O2 1.281 2.870 0.025 4.176 oxydiphenylene_pyromellitide_4::O3 1.276 2.886 0.023 4.185 oxydiphenylene_pyromellitide_4::O4 1.276 2.879 0.023 4.178 oxydiphenylene_pyromellitide_4::O5 1.281 2.875 0.024 4.180 oxydiphenylene_pyromellitide_4::H1 0.162 0.002 0.000 0.164 oxydiphenylene_pyromellitide_4::H2 0.164 0.002 0.000 0.166 oxydiphenylene_pyromellitide_4::H3 0.163 0.002 0.000 0.166 oxydiphenylene_pyromellitide_4::H4 0.167 0.002 0.000 0.169 oxydiphenylene_pyromellitide_4::H5 0.163 0.002 0.000 0.166 oxydiphenylene_pyromellitide_4::H6 0.164 0.002 0.000 0.166 oxydiphenylene_pyromellitide_4::H7 0.159 0.002 0.000 0.161 oxydiphenylene_pyromellitide_4::H8 0.163 0.002 0.000 0.166 oxydiphenylene_pyromellitide_4::H9 0.164 0.002 0.000 0.166 oxydiphenylene_pyromellitide_4::H10 0.162 0.002 0.000 0.164 oxydiphenylene_pyromellitide_5::C1 0.700 1.444 0.090 2.234 oxydiphenylene_pyromellitide_5::C2 0.700 1.518 0.038 2.257 oxydiphenylene_pyromellitide_5::C3 0.698 1.505 0.037 2.240 oxydiphenylene_pyromellitide_5::C4 0.698 1.435 0.090 2.223 oxydiphenylene_pyromellitide_5::N1 0.966 2.227 0.031 3.225 oxydiphenylene_pyromellitide_5::C5 0.695 1.487 0.033 2.214 oxydiphenylene_pyromellitide_5::C6 0.701 1.501 0.037 2.239 oxydiphenylene_pyromellitide_5::C7 0.703 1.513 0.038 2.254 oxydiphenylene_pyromellitide_5::C8 0.697 1.496 0.033 2.227 oxydiphenylene_pyromellitide_5::C9 0.698 1.450 0.091 2.240 oxydiphenylene_pyromellitide_5::N2 0.966 2.244 0.033 3.242 oxydiphenylene_pyromellitide_5::C10 0.699 1.443 0.092 2.233 oxydiphenylene_pyromellitide_5::C11 0.682 1.492 0.047 2.220 oxydiphenylene_pyromellitide_5::C12 0.695 1.493 0.033 2.220 oxydiphenylene_pyromellitide_5::C13 0.692 1.505 0.032 2.228 oxydiphenylene_pyromellitide_5::C14 0.687 1.454 0.057 2.198 oxydiphenylene_pyromellitide_5::C15 0.698 1.510 0.032 2.240 oxydiphenylene_pyromellitide_5::C16 0.696 1.501 0.033 2.230 oxydiphenylene_pyromellitide_5::O1 1.247 2.925 0.022 4.195 oxydiphenylene_pyromellitide_5::C17 0.688 1.453 0.055 2.195 oxydiphenylene_pyromellitide_5::C18 0.697 1.501 0.032 2.230 oxydiphenylene_pyromellitide_5::C19 0.696 1.487 0.033 2.216 oxydiphenylene_pyromellitide_5::C20 0.696 1.498 0.033 2.227 oxydiphenylene_pyromellitide_5::C21 0.695 1.492 0.033 2.220 oxydiphenylene_pyromellitide_5::C22 0.693 1.509 0.032 2.234 oxydiphenylene_pyromellitide_5::O2 1.274 2.888 0.023 4.185 oxydiphenylene_pyromellitide_5::O3 1.281 2.869 0.024 4.174 oxydiphenylene_pyromellitide_5::O4 1.276 2.879 0.023 4.178 oxydiphenylene_pyromellitide_5::O5 1.280 2.880 0.024 4.184 oxydiphenylene_pyromellitide_5::H1 0.162 0.002 0.000 0.165 oxydiphenylene_pyromellitide_5::H2 0.162 0.002 0.000 0.164 oxydiphenylene_pyromellitide_5::H3 0.164 0.002 0.000 0.166 oxydiphenylene_pyromellitide_5::H4 0.164 0.002 0.000 0.166 oxydiphenylene_pyromellitide_5::H5 0.164 0.002 0.000 0.167 oxydiphenylene_pyromellitide_5::H6 0.165 0.002 0.000 0.168 oxydiphenylene_pyromellitide_5::H7 0.162 0.002 0.000 0.164 oxydiphenylene_pyromellitide_5::H8 0.165 0.002 0.000 0.168 oxydiphenylene_pyromellitide_5::H9 0.166 0.002 0.000 0.169 oxydiphenylene_pyromellitide_5::H10 0.165 0.002 0.000 0.168 H_head 0.153 0.004 0.000 0.157 H_tail 0.164 0.002 0.000 0.166 Analysis of the electronic structure: The system is a semiconductor with a direct gap of 1.024 eV. The valence band (#346) maximum is located near (0.00 0.00 0.00), at -0.136 eV with respect to the Fermi level. The conduction band (#347) minimum is located near (0.00 0.00 0.00), at 0.888 eV with respect to the Fermi level. The center of the gap is located at 0.376136 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. ------------------------------------------------------------------------ --------- Stress (MPa) --------- Strain Amount Unstrained Strained Change ---------- ------ ---------- ---------- ---------- unstrained +e1 0.500% 1258 1304 46 -e1 0.500% 1258 1245 -13 +e2 0.500% 1000 990 -10 -e2 0.500% 1000 884 -116 +e3 0.500% 1177 1195 19 -e3 0.500% 1177 1107 -69 +e4 0.500% 89 121 33 -e4 0.500% 89 -37 -126 +e5 0.500% -274 -239 35 -e5 0.500% -274 -357 -83 +e6 0.500% -121 -7 114 -e6 0.500% -121 -227 -106 Results for strains 0.005: Least squares converged in 1 iterations to a residual of 2.40% Residual strain: Residual Original Predicted Param Strain Value Delta Value ----- ---------- ----------- ----------- ----------- a -0.088009 13.470739 1.185551 14.656290 b 0.230009 13.470739 -3.098395 10.372345 c 0.058713 13.470739 -0.790914 12.679825 alpha -0.134894 90.000000 12.140495 102.140495 beta -0.150550 90.000000 13.549535 103.549535 gamma 0.125361 90.000000 -11.282490 78.717510 Elastic constants (GPa): ------------------- C11 5.89 ± 3.47 C12 9.29 ± 2.45 C13 7.48 ± 2.45 C14 0.77 ± 2.45 C15 -0.42 ± 2.45 C16 -5.93 ± 2.45 C22 10.61 ± 3.47 C23 11.21 ± 2.45 C24 1.73 ± 2.45 C25 1.78 ± 2.45 C26 -6.29 ± 2.45 C33 8.81 ± 3.47 C34 7.62 ± 2.45 C35 -1.97 ± 2.45 C36 -4.24 ± 2.45 C44 15.81 ± 3.47 C45 -3.77 ± 2.45 C46 6.92 ± 2.45 C55 11.75 ± 3.47 C56 5.13 ± 2.45 C66 22.03 ± 3.47 The reported error bounds are obtained from the MT least-squares fitting algorithm and provide a measure of numerical uncertainty in the computed elastic constants. Elastic constant matrix (GPa): | 1 2 3 4 5 6 -----|------------------------------------------------------------ 1 | 5.89 9.29 7.48 0.77 -0.42 -5.93 2 | 9.29 10.61 11.21 1.73 1.78 -6.29 3 | 7.48 11.21 8.81 7.62 -1.97 -4.24 4 | 0.77 1.73 7.62 15.81 -3.77 6.92 5 | -0.42 1.78 -1.97 -3.77 11.75 5.13 6 | -5.93 -6.29 -4.24 6.92 5.13 22.03 Elastic compliance matrix (1/GPa) (x 1000): | 1 2 3 4 5 6 -----|------------------------------------------------------------ 1 | -569.2598 311.1064 272.1173 -200.8352 -120.7741 79.1292 2 | 311.1064 -213.8682 50.7765 -23.3527 30.1748 32.7883 3 | 272.1173 50.7765 -297.8281 127.9338 -2.9935 -9.0225 4 | -200.8352 -23.3527 127.9338 61.6420 68.8728 -71.5458 5 | -120.7741 30.1748 -2.9935 68.8728 131.3508 -76.7229 6 | 79.1292 32.7883 -9.0225 -71.5458 -76.7229 114.6859 The system appears not to be stable mechanically, at least if the pressure is isotropic! The following are eigenvalues and corresponding eigenvectors of the elastic constant matrix, including pressure terms. Negative eigenvalues indicate instability. See G VSin'ko and N A Smirnov, J. Phys.: Condens. Matter 14, 6989-7005 (2002) Eigenvector Eigenvalue exx eyy ezz eyz exz exy ---------- -------- -------- -------- -------- -------- -------- 1.15 0.8439 -0.3391 -0.3990 0.1064 0.0453 -0.0165 9.89 0.4341 0.5296 0.3050 -0.4021 -0.3475 0.3945 -0.83 0.1199 -0.6278 0.7542 -0.1394 0.0496 0.0295 78.02 0.0911 0.0942 0.2445 0.7172 -0.6020 -0.2150 38.59 0.2583 0.4385 0.3441 0.3117 0.6937 -0.2101 114.02 -0.1002 -0.0964 -0.0280 0.4427 0.1760 0.8677 Modulus Voigt Reuss Hill ---------------- --------- --------- --------- Bulk 9.03 5.35 7.19 GPa Shear 9.74 -2.53 3.61 GPa Young's 21.49 -9.00 6.25 GPa Longitudinal 22.02 1.98 12.00 GPa Poisson's ratio 0.1034 0.7805 0.2851 Pugh's ratio 0.9274 -2.1160 1.9936 Pugh's ratio k is a descriptor for ductility, see S F Pugh, Phil. Mag. 45 (1954) 823-843 k = B/G > 1.75 ductile, otherwise brittle Vickers hardness X Q Chen's model 5.27 - -1.11 GPa Y Tian's model 5.02 - 1.04 GPa see X Q Chen, H Niu, D Li, Y Li, Intermetallics 19, 1275-1281 (2011) Y Tian, B Xu, Z Zhao, Int. J. Refract. Met. Hard Mater. 33, 93-106 (2012) Velocity of sound Calculated from Hill moduli: transverse waves: 1433 m/s longitudinal waves: 2614 m/s mean: 1598 m/s Debye temperature: 227.1 K (see O L Anderson, Phys. Chem. Solids 24, 909 (1963)) Melting temperature: 87.9 K (see F A Lindemann, Phys. Z. 11, 609 (1910)) Grueneisen parameter: 1.6841 (see D S Sanditova, V N Belomestnykhc, Tech. Phys. 56, 1619 (2011)) Thermodynamic Properties and Coefficient of Linear Expansion for empirical formula C110N10O25H52 The following results are obtained from the Debye model. Definitions: Cv : vibrational heat capacity at constant volume E_vib(T)=E(T)-E(0) : the change in vibrational internal energy from 0 K E(0) is the zero point energy (ZPE) S(T) : the vibrational entropy at temperature T -(A(T)-E(0)) : the change in the vibrational Helmholtz free energy from 0 K E(T) : the electronic plus vibrational energy of formation, so this term is E_elec + ZPE + E_vib(T) A(T) : the electronic plus vibrational Helmholtz free energy, E(T) - T.S(T) alpha : the coefficient of linear thermal expansion Note that the electronic energy, which is part of the enthalpy and free energies, is referenced to the elements in their standard state. Finally, these results are appropriate for the solid, crystalline material below its melting point. Since the melting point of your compound is unknown (to us), the following table extends to high temperatures, probably well above the melting point of your compound. The results near and above the melting point are not physical, but the table extends to those temperatures for e.g. high-melting point oxides. Electronic energy of formation = 0.00 kJ/mol (referenced to elements in the standard state) PV term = -1685.46 kJ/mol Zero-point energy = 418.53 kJ/mol T Cv E(T)-E(0) S(T) -(A(T)-E(0)) E(T) A(T) alpha K J/K/mol kJ/mol J/K/mol kJ/mol kJ/mol kJ/mol 10^-6/K ----- ----------- ----------- ----------- ----------- ----------- ----------- ------------ 1 0.0327 0.0000 0.0191 0.0000 418.5308 418.5308 0.0023 2 0.2614 0.0001 0.1525 0.0002 418.5310 418.5306 0.0187 3 0.8824 0.0007 0.5147 0.0009 418.5315 418.5299 0.0632 4 2.0916 0.0021 1.2201 0.0028 418.5329 418.5280 0.1498 5 4.0851 0.0051 2.3830 0.0068 418.5359 418.5240 0.2926 10 32.6811 0.0817 19.0640 0.1089 418.6125 418.4219 2.3411 15 110.2206 0.4135 64.3114 0.5511 418.9444 417.9797 7.8955 20 258.5872 1.3027 151.3891 1.7251 419.8335 416.8058 18.5235 30 778.8778 6.2729 471.2551 7.8647 424.8037 410.6661 55.7938 40 1451.7626 17.3894 935.4888 20.0301 435.9202 398.5007 103.9949 50 2095.1036 35.1955 1454.8709 37.5481 453.7263 380.9828 150.0797 60 2632.6874 58.9315 1972.5737 59.4230 477.4623 359.1078 188.5887 70 3058.2194 87.4735 2464.4053 85.0349 506.0043 333.4959 219.0711 80 3389.2980 119.7808 2923.1229 114.0690 538.3116 304.4618 242.7874 90 3646.7974 155.0145 3348.5980 146.3593 573.5454 272.1715 261.2330 100 3848.5274 192.5313 3743.2733 181.7960 611.0621 236.7348 275.6836 125 4190.5691 293.4092 4615.5725 283.5374 711.9400 134.9934 300.1853 150 4394.8417 400.9302 5358.6352 402.8651 819.4610 15.6658 314.8181 175 4524.9544 512.5415 6004.5596 538.2564 931.0723 -119.7256 324.1385 200 4612.3678 626.8259 6575.4732 688.2687 1045.3568 -269.7379 330.4002 225 4673.6990 742.9445 7086.8926 851.6064 1161.4753 -433.0756 334.7936 227 4678.0505 752.8981 7128.0747 866.0924 1171.4289 -447.5615 335.1053 250 4718.2862 860.3724 7550.0242 1027.1337 1278.9032 -608.6029 337.9875 273 4749.3194 969.2650 7940.6541 1198.5336 1387.7958 -780.0028 340.2105 275 4751.6679 978.7660 7973.1972 1213.8633 1397.2968 -795.3325 340.3788 298 4775.4624 1088.3386 8332.7101 1394.8090 1506.8694 -976.2782 342.0833 300 4777.2839 1097.8914 8362.7624 1410.9374 1516.4222 -992.4065 342.2137 350 4813.3681 1337.7254 9059.8497 1833.2219 1756.2563 -1414.6911 344.7986 400 4836.9969 1579.0233 9670.1519 2289.0375 1997.5541 -1870.5067 346.4912 450 4853.2926 1821.3042 10212.9166 2774.5083 2239.8350 -2355.9775 347.6585 500 4864.9970 2064.2766 10701.6205 3286.5336 2482.8074 -2868.0028 348.4969 550 4873.6829 2307.7539 11146.0685 3822.5838 2726.2847 -3404.0530 349.1191 600 4880.3041 2551.6107 11553.6177 4380.5599 2970.1415 -3962.0291 349.5934 650 4885.4658 2795.7601 11929.9299 4958.6944 3214.2909 -4540.1636 349.9632 700 4889.5670 3040.1397 12279.4558 5555.4794 3458.6705 -5136.9485 350.2570 750 4892.8793 3284.7037 12605.7574 6169.6144 3703.2345 -5751.0836 350.4942 800 4895.5925 3529.4176 12911.7304 6799.9667 3947.9485 -6381.4358 350.6886 850 4897.8427 3774.2552 13199.7602 7445.5409 4192.7860 -7027.0101 350.8498 900 4899.7296 4019.1959 13471.8356 8105.4561 4437.7267 -7686.9253 350.9850 950 4901.3273 4264.2234 13729.6319 8778.9269 4682.7542 -8360.3961 351.0994 1000 4902.6920 4509.3247 13974.5736 9465.2489 4927.8555 -9046.7181 351.1972 1050 4903.8668 4754.4894 14207.8822 10163.7869 5173.0202 -9745.2561 351.2813 1100 4904.8854 4999.7088 14430.6129 10873.9654 5418.2396 -10455.4345 351.3543 1150 4905.7744 5244.9758 14643.6834 11595.2601 5663.5066 -11176.7293 351.4180 1200 4906.5547 5490.2844 14847.8971 12327.1920 5908.8153 -11908.6612 351.4739 1250 4907.2434 5735.6297 15043.9609 13069.3214 6154.1606 -12650.7906 351.5232 1300 4907.8543 5981.0075 15232.5007 13821.2434 6399.5383 -13402.7126 351.5670 1350 4908.3987 6226.4141 15414.0726 14582.5839 6644.9449 -14164.0531 351.6060 1400 4908.8859 6471.8464 15589.1733 15352.9962 6890.3772 -14934.4654 351.6409 1450 4909.3236 6717.3018 15758.2483 16132.1582 7135.8326 -15713.6274 351.6722 1500 4909.7183 6962.7780 15921.6986 16919.7699 7381.3089 -16501.2391 351.7005 1550 4910.0755 7208.2730 16079.8865 17715.5510 7626.8038 -17297.0202 351.7261 1600 4910.3997 7453.7850 16233.1402 18519.2393 7872.3159 -18100.7084 351.7493 1650 4910.6950 7699.3125 16381.7583 19330.5887 8117.8433 -18912.0578 351.7705 1700 4910.9646 7944.8541 16526.0130 20149.3680 8363.3849 -19730.8372 351.7898 1750 4911.2114 8190.4086 16666.1533 20975.3597 8608.9394 -20556.8288 351.8074 1800 4911.4380 8435.9749 16802.4073 21808.3583 8854.5057 -21389.8275 351.8237 1850 4911.6465 8681.5521 16934.9849 22648.1700 9100.0829 -22229.6392 351.8386 1900 4911.8387 8927.1393 17064.0792 23494.6112 9345.6701 -23076.0803 351.8524 1950 4912.0164 9172.7357 17189.8685 24347.5079 9591.2665 -23928.9771 351.8651 2000 4912.1809 9418.3407 17312.5180 25206.6953 9836.8715 -24788.1645 351.8769 2050 4912.3335 9663.9536 17432.1805 26072.0164 10082.4844 -25653.4856 351.8878 2100 4912.4754 9909.5739 17548.9981 26943.3220 10328.1047 -26524.7912 351.8980 2150 4912.6075 10155.2010 17663.1028 27820.4701 10573.7318 -27401.9393 351.9074 2200 4912.7307 10400.8345 17774.6180 28703.3250 10819.3653 -28284.7942 351.9163 2250 4912.8457 10646.4739 17883.6584 29591.7575 11065.0047 -29173.2267 351.9245 2300 4912.9534 10892.1189 17990.3316 30485.6438 11310.6498 -30067.1129 351.9322 2350 4913.0542 11137.7691 18094.7382 31384.8655 11556.3000 -30966.3347 351.9395 2400 4913.1488 11383.4242 18196.9724 32289.3095 11801.9551 -31870.7787 351.9462 2450 4913.2377 11629.0839 18297.1229 33198.8672 12047.6148 -32780.3364 351.9526 2500 4913.3213 11874.7479 18395.2729 34113.4343 12293.2788 -33694.9035 351.9586 2550 4913.4001 12120.4160 18491.5007 35032.9109 12538.9468 -34614.3801 351.9642 2600 4913.4743 12366.0879 18585.8803 35957.2009 12784.6187 -35538.6701 351.9695 2650 4913.5444 12611.7634 18678.4812 36886.2118 13030.2942 -36467.6810 351.9746 2700 4913.6106 12857.4422 18769.3693 37819.8548 13275.9731 -37401.3240 351.9793 2750 4913.6733 13103.1244 18858.6067 38758.0442 13521.6552 -38339.5134 351.9838 2800 4913.7326 13348.8095 18946.2525 39700.6974 13767.3403 -39282.1666 351.9880 2850 4913.7888 13594.4976 19032.3623 40647.7349 14013.0284 -40229.2041 351.9921 2900 4913.8422 13840.1884 19116.9890 41599.0798 14258.7192 -41180.5490 351.9959 2950 4913.8928 14085.8817 19200.1830 42554.6580 14504.4126 -42136.1272 351.9995 3000 4913.9410 14331.5776 19281.9918 43514.3978 14750.1084 -43095.8670 352.0030 Job completed on Tue 01 July 2025 at 03:10:54 CST after 14735 s (4:05:35) Entire job completed on Tue 01 July 2025 at 03:10:54 CST after 14735 s (4:05:35) and running 13 tasks.