./Job.out output for 746: MT amorphous(poly(oxydiphenylene_pyromellitide)) from job 738 (test-4)
Status:
finished
[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.