ASE database

absorped_atom
absorped_pos
absorption_energy
absorption_structural_energy
adsorption_atomic_energy
adsorption_surface_energy
age	Time since creation
calculator	ASE-calculator name
charge	Net charge in unit cell	\|e\|
delta_charge_bader
delta_charge_hirf
dipole_bader
dipole_hirf
energy	Total energy	eV
fmax	Maximum force	eV/Ang
formula	Chemical formula
id	Uniqe row ID
index
layer_distance
magmom	Magnetic moment	au
mass	Sum of atomic masses in unit cell	au
natoms	Number of atoms
pbc	Periodic boundary conditions
smax	Maximum stress on unit cell	eV/Ang³
unique_id	Random (unique) ID
user	Username
volume	Volume of unit cell	Ang³

↓ ID ✕	Formula ✕	layer_distance ✕	Calculator ✕	dipole_bader ✕	Energy ✕	Maximum stress ✕	Magnetic moment ✕	adsorption_atomic_energy ✕	Volume ✕	Age ✕	Mass ✕	PBC ✕	absorption_structural_energy ✕	delta_charge_hirf ✕	absorption_energy ✕	Maximum force ✕	dipole_hirf ✕	absorped_pos ✕	index ✕	adsorption_surface_energy ✕
26	Cu₄₈O	1.581	vasp	7.644	-184.995	0.020	0.000	-1.532	1599.670	5y	3066.207	TTT	-184.995	0.993	-19.161	0.493	7.540	b1	(110)	-164.302
27	Cu₄₈O	1.711	vasp	5.780	-183.695	0.021	-0.000	-1.532	1599.670	5y	3066.207	TTT	-183.695	0.779	-17.862	0.508	6.403	t	(110)	-164.302
28	Cu₄₈O	1.820	vasp	8.337	-184.341	0.018	0.000	-1.532	1599.670	5y	3066.207	TTT	-184.341	1.099	-18.507	0.589	9.605	h	(110)	-164.302
29	Cu₄₈B	2.001	vasp	2.973	-183.727	0.021	-0.000	-0.276	1599.670	5y	3061.018	TTT	-183.727	2.570	-19.149	0.612	24.695	f	(110)	-164.302
30	Cu₄₈B	1.335	vasp	0.243	-183.365	0.019	0.000	-0.276	1599.670	5y	3061.018	TTT	-183.365	2.476	-18.787	0.512	15.878	b2	(110)	-164.302
31	Cu₄₈B	1.551	vasp	1.097	-184.351	0.021	-0.000	-0.276	1599.670	5y	3061.018	TTT	-184.351	2.632	-19.774	0.472	19.605	b1	(110)	-164.302
32	Cu₄₈B	1.841	vasp	0.822	-181.919	0.021	0.035	-0.276	1599.670	5y	3061.018	TTT	-181.919	0.395	-17.342	0.504	3.492	t	(110)	-164.302
33	Cu₄₈C	1.964	vasp	8.123	-185.004	0.021	0.000	-1.247	1599.670	5y	3062.219	TTT	-185.004	2.671	-19.455	0.627	25.194	f	(110)	-164.302
34	Cu₄₈C	1.444	vasp	4.979	-185.714	0.020	-0.007	-1.247	1599.670	5y	3062.219	TTT	-185.714	2.534	-20.166	0.493	17.578	b1	(110)	-164.302
35	Cu₄₈C	1.731	vasp	2.043	-182.929	0.021	0.008	-1.247	1599.670	5y	3062.219	TTT	-182.929	0.599	-17.381	0.506	4.981	t	(110)	-164.302
36	Cu₄₈N	0.957	vasp	4.108	-195.809	0.017	0.000	-3.124	1165.492	5y	3064.215	TTT	-195.809	1.306	-21.169	0.306	6.003	h2	(111)	-171.516
37	Cu₄₈N	0.965	vasp	4.109	-195.876	0.017	0.000	-3.124	1165.492	5y	3064.215	TTT	-195.876	1.411	-21.236	0.324	6.538	h1	(111)	-171.516
38	Cu₄₈F	1.459	vasp	4.820	-193.454	0.018	0.000	-0.424	1165.492	5y	3069.206	TTT	-193.454	0.625	-21.515	0.306	4.381	h2	(111)	-171.516
39	Cu₄₈F	1.422	vasp	4.709	-193.476	0.018	0.000	-0.424	1165.492	5y	3069.206	TTT	-193.476	0.644	-21.537	0.303	4.397	h1	(111)	-171.516
40	Cu₄₈F	1.852	vasp	6.017	-193.032	0.019	-0.000	-0.424	1165.492	5y	3069.206	TTT	-193.032	0.561	-21.093	0.299	4.990	t	(111)	-171.516
41	Cu₄₈O	1.102	vasp	4.955	-195.376	0.017	0.000	-1.532	1165.492	5y	3066.207	TTT	-195.376	1.011	-22.328	0.302	5.349	h2	(111)	-171.516
42	Cu₄₈O	1.069	vasp	4.770	-195.476	0.017	0.000	-1.532	1165.492	5y	3066.207	TTT	-195.476	1.080	-22.428	0.301	5.546	h1	(111)	-171.516
43	Cu₄₈B	1.106	vasp	0.354	-193.439	0.016	-0.000	-0.276	1165.492	5y	3061.018	TTT	-193.439	0.943	-21.647	0.271	5.010	h2	(111)	-171.516
44	Cu₄₈B	1.163	vasp	0.345	-193.715	0.018	0.000	-0.276	1165.492	5y	3061.018	TTT	-193.715	1.282	-21.924	0.310	7.158	h1	(111)	-171.516
45	Cu₄₈C	0.920	vasp	2.763	-194.800	0.016	0.000	-1.247	1165.492	5y	3062.219	TTT	-194.800	1.592	-22.038	0.262	7.036	h2	(111)	-171.516
46	Cu₄₈C	0.971	vasp	2.876	-195.283	0.017	0.000	-1.247	1165.492	5y	3062.219	TTT	-195.283	1.559	-22.521	0.311	7.269	h1	(111)	-171.516

Displaying rows 26-46 out of 46