Formula
✕
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no_equ_11
✕
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no_equ_22
✕
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Calculator
✕
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Number of atoms
✕
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ads_site
✕
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no_equ_28
✕
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no_equ_2
✕
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Maximum stress
✕
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Energy
✕
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no_equ_5
✕
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PBC
✕
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atom_E
✕
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no_equ_14
✕
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no_equ_7
✕
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Mass
✕
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no_equ_13
✕
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no_equ_20
✕
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no_equ_27
✕
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no_equ_1
✕
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Cu54Li
|
ratio:1.25,dipole:-2.667,distance:4.858,ads_E:-0.244
|
-
|
vasp
|
55
|
f
|
-
|
ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567
|
0.009
|
-193.113
|
ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040
|
TTT
|
-0.299
|
ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084
|
ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290
|
3438.424
|
ratio:1.35,dipole:-2.533,distance:6.051,ads_E:-0.126
|
-
|
-
|
ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046
|
BeCu54
|
ratio:1.25,dipole:-0.291055,distance:3.73895,ads_E:-0.152313
|
-
|
vasp
|
55
|
f
|
-
|
ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415
|
0.008
|
-193.566
|
ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935
|
TTT
|
-0.039
|
ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448
|
ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799
|
3440.496
|
ratio:1.35,dipole:-0.0991408,distance:4.845,ads_E:-0.0276465
|
-
|
-
|
ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046
|
Cu54B
|
ratio:1.250,dipole:-0.107,distance:2.976,ads_E:-0.989
|
-
|
vasp
|
55
|
f
|
-
|
ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180
|
0.008
|
-196.413
|
ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579
|
TTT
|
-0.349
|
ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193
|
ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794
|
3442.294
|
ratio:1.400,dipole:-0.694,distance:4.626,ads_E:-0.236
|
-
|
-
|
ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781
|
Cu54C
|
ratio:1.25,dipole:1.94527,distance:2.86911,ads_E:-0.945693
|
-
|
vasp
|
55
|
f
|
-
|
ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067
|
0.008
|
-198.094
|
ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223
|
TTT
|
-1.248
|
ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371
|
ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061
|
3443.495
|
ratio:1.35,dipole:2.50975,distance:3.91028,ads_E:-0.271632
|
ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715
|
-
|
ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493
|
Cu54N
|
ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162
|
-
|
vasp
|
55
|
f
|
-
|
ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156
|
0.007
|
-198.315
|
ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655
|
TTT
|
-3.124
|
ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030
|
ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705
|
3445.491
|
ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042
|
-
|
-
|
ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448
|
Cu54O
|
ratio:1.250,dipole:3.446,distance:3.499,ads_E:-0.537
|
-
|
vasp
|
55
|
f
|
-
|
ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909
|
0.009
|
-197.510
|
ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283
|
TTT
|
-1.533
|
ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507
|
ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941
|
3447.483
|
ratio:1.350,dipole:3.982,distance:4.588,ads_E:-0.321
|
-
|
-
|
ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372
|
Cu54F
|
ratio:1.300,dipole:7.369,distance:4.635,ads_E:-1.125
|
-
|
vasp
|
55
|
f
|
-
|
ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637
|
0.009
|
-195.280
|
ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212
|
TTT
|
-0.424
|
ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769
|
ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138
|
3450.482
|
ratio:1.550,dipole:9.933,distance:7.465,ads_E:-0.801
|
-
|
-
|
ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084
|
Cu54Ar
|
ratio:1.1,dipole:0.008,distance:4.902,ads_E:-0.012
|
ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005
|
vasp
|
55
|
f
|
ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005
|
ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278
|
0.009
|
-190.598
|
ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014
|
TTT
|
-0.025
|
ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008
|
ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015
|
3471.432
|
ratio:1.14,dipole:0.008,distance:5.445,ads_E:-0.009
|
ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005
|
ratio:1.42,dipole:0.000,distance:9.243,ads_E:-0.005
|
ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500
|