ASE database

Displaying rows 1-8 out of 8

Formula ✕	no_equ_18 ✕	no_equ_8 ✕	no_equ_12 ✕	no_equ_1 ✕	Dipole_val ✕	slab_E ✕	no_equ_15 ✕	no_equ_14 ✕	no_equ_3 ✕	str_E ✕	Maximum stress ✕	atom_E ✕	no_equ_28 ✕	↓ ID ✕	no_equ_30 ✕	no_equ_27 ✕	ads_site ✕	Maximum force ✕	no_equ_2 ✕	Volume ✕	no_equ_11 ✕	no_equ_23 ✕	Energy ✕	no_equ_5 ✕	no_equ_29 ✕	Username ✕	Charge ✕	no_equ_31 ✕	no_equ_24 ✕	no_equ_25 ✕	Mass ✕	no_equ_13 ✕	Number of atoms ✕	Magnetic moment ✕	no_equ_17 ✕
Cu₅₄Li	-	ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940	ratio:1.3,dipole:-2.555,distance:5.454,ads_E:-0.165	ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046	-2.989	-190.592	ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066	ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084	ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949	-193.113	0.009	-0.299	-	1	-	-	f	0.009	ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567	1730.483	ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244	-	-193.113	ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040	-	hecc	0.000	-	-	-	3438.424	ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126	55	0.000	-
BeCu₅₄	ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761	ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327	ratio:1.3,dipole:-0.18803,distance:4.29197,ads_E:-0.0630632	ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046	-0.069	-190.592	ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774	ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448	ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237	-193.566	0.008	-0.039	-	2	-	-	f	0.010	ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415	1730.483	ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313	-	-193.566	ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935	-	hecc	0.000	-	-	-	3440.496	ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465	55	-0.000	ratio:1.55,dipole:-0.00631543,distance:7.10066,ads_E:-0.00261613
Cu₅₄B	-	ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122	ratio:1.350,dipole:-0.748,distance:4.025,ads_E:-0.303	ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781	0.558	-190.592	ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180	ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193	ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490	-196.413	0.008	-0.349	-	3	-	-	f	0.005	ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180	1730.483	ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989	-	-196.413	ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579	-	hecc	0.000	-	-	-	3442.294	ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236	55	0.000	ratio:2.100,dipole:-0.833,distance:11.891,ads_E:-0.007
Cu₅₄C	ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335	ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472	ratio:1.3,dipole:2.30687,distance:3.38969,ads_E:-0.486531	ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493	0.431	-190.592	ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345	ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371	ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762	-198.094	0.008	-1.248	-	4	-	-	f	0.010	ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067	1730.483	ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693	-	-198.094	ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223	-	hecc	0.000	-	-	-	3443.495	ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632	55	-0.000	ratio:1.55,dipole:3.07149,distance:5.99264,ads_E:-0.095025
Cu₅₄N	ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002	ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917	ratio:1.3,dipole:0.575,distance:3.539,ads_E:-0.068	ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448	0.356	-190.592	ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016	ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030	ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570	-198.315	0.007	-3.124	-	5	-	-	f	0.005	ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156	1730.483	ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162	-	-198.315	ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655	-	hecc	0.000	-	-	-	3445.491	ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042	55	-0.000	ratio:1.5,dipole:0.030,distance:5.736,ads_E:-0.004
Cu₅₄O	-	ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973	ratio:1.310,dipole:3.768,distance:4.152,ads_E:-0.372	ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372	0.473	-190.592	ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174	ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507	ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226	-197.510	0.009	-1.533	-	6	-	-	f	0.008	ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909	1730.483	ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537	-	-197.510	ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283	-	hecc	0.000	-	-	-	3447.483	ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321	55	0.000	-
Cu₅₄F	-	ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537	ratio:1.450,dipole:8.949,distance:6.333,ads_E:-0.889	ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084	0.677	-190.592	ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666	ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769	ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090	-195.280	0.009	-0.424	-	7	-	-	f	0.006	ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637	1730.483	ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125	-	-195.280	ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212	-	hecc	0.000	-	-	-	3450.482	ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801	55	-0.000	-
Cu₅₄Ar	ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005	ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017	ratio:1.12,dipole:0.009,distance:5.173,ads_E:-0.010	ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500	-0.049	-190.592	ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007	ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008	ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139	-190.598	0.009	-0.025	ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005	8	ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005	ratio:1.42,dipole:0.000,distance:9.243,ads_E:-0.005	f	0.007	ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278	1730.483	ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012	ratio:1.34,dipole:0.001,distance:8.158,ads_E:-0.005	-190.598	ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014	ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005	hecc	0.000	ratio:1.5,dipole:0.000,distance:10.329,ads_E:-0.005	ratio:1.36,dipole:0.001,distance:8.429,ads_E:-0.005	ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005	3471.432	ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009	55	-0.000	ratio:1.22,dipole:0.004,distance:6.530,ads_E:-0.006