ASE database

Displaying rows 1-25 out of 31
↓ ID ✕ Formula ✕ Maximum stress ✕ no_equ_7 ✕ no_equ_22 ✕ Mass ✕ Calculator ✕ PBC ✕ no_equ_6 ✕ no_equ_15 ✕ Volume ✕ Dipole_val ✕ ads_E ✕
1 Cu54Li 0.009 ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290 - 3438.424 vasp TTT ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776 ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066 1730.483 -2.989 -2.222
2 BeCu54 0.008 ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799 - 3440.496 vasp TTT ratio:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506 ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774 1730.483 -0.069 -2.934
3 Cu54B 0.008 ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794 - 3442.294 vasp TTT ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361 ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180 1730.483 0.558 -5.472
4 Cu54C 0.008 ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061 - 3443.495 vasp TTT ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915 ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345 1730.483 0.431 -6.254
5 Cu54N 0.007 ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705 - 3445.491 vasp TTT ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404 ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016 1730.483 0.356 -4.599
6 Cu54O 0.009 ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941 - 3447.483 vasp TTT ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883 ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174 1730.483 0.473 -5.385
7 Cu54F 0.009 ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138 - 3450.482 vasp TTT ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859 ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666 1730.483 0.677 -4.264
8 Cu54Ar 0.009 ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015 ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005 3471.432 vasp TTT ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007 ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007 1730.483 -0.049 0.020