{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.713081, 0.0, 0.0, 0.0, 7.713081, 0.0, 0.0, 0.0, 29.087848]]}, "constraints": [{"name": "FixAtoms", "kwargs": {"indices": [36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53]}}], "ctime": 23.771528793481252, "energy": -198.3154945, "forces": {"__ndarray__": [[55, 3], "float64", [-0.00242, 0.00242, -0.000633, -0.00242, -0.00242, -0.000633, 0.001755, -0.0, 0.000437, 0.0, -0.001755, 0.000437, 0.0, 0.001755, 0.000437, 0.0, -0.0, 0.003202, 0.00242, 0.00242, -0.000633, 0.00242, -0.00242, -0.000633, -0.001755, -0.0, 0.000437, 0.001934, -0.001934, -0.00098, -0.002829, -0.0, -0.004467, 0.001934, 0.001934, -0.00098, -0.001934, -0.001934, -0.00098, 0.002829, -0.0, -0.004467, -0.001934, 0.001934, -0.00098, 0.0, 0.002829, -0.004467, 0.0, -0.0, -0.004066, 0.0, -0.002829, -0.004467, -0.001958, 0.001958, 0.00041, -0.001958, -0.001958, 0.00041, -0.003695, -0.0, 0.000625, 0.0, 0.003695, 0.000625, 0.0, -0.003695, 0.000625, 0.0, -0.0, 0.000328, 0.001958, 0.001958, 0.00041, 0.001958, -0.001958, 0.00041, 0.003695, -0.0, 0.000625, -0.000519, 0.000519, -0.003868, -0.0014, -0.0, 0.00087, -0.000519, -0.000519, -0.003868, 0.000519, 0.000519, -0.003868, 0.0014, -0.0, 0.00087, 0.000519, -0.000519, -0.003868, 0.0, 0.0014, 0.00087, 0.0, -0.0, -0.002822, 0.0, -0.0014, 0.00087, -0.002493, 0.002493, -0.185903, -0.002493, -0.002493, -0.185903, 0.019347, -0.0, -0.204797, 0.0, -0.019347, -0.204797, 0.0, 0.019347, -0.204797, 0.0, -0.0, -0.236372, 0.002493, 0.002493, -0.185903, 0.002493, -0.002493, -0.185903, -0.019347, -0.0, -0.204797, 0.021673, -0.021673, 0.20164, 0.015603, -0.0, 0.204773, 0.021673, 0.021673, 0.20164, -0.021673, -0.021673, 0.20164, -0.015603, -0.0, 0.204773, -0.021673, 0.021673, 0.20164, 0.0, -0.015603, 0.204773, 0.0, -0.0, 0.203331, 0.0, 0.015603, 0.204773, 0.0, -0.0, 0.003969]]}, "free_energy": -198.32066472, "key_value_pairs": {"str_E": -198.31549, "slab_E": -190.59214, "atom_E": -3.123956, "ads_E": -4.599394000000011, "distance": 0.398631, "Dipole_val": 0.356485, "plane_index": 100, "ads_site": "f", "no_equ_1": "ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448", "no_equ_2": "ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156", "no_equ_3": "ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570", "no_equ_4": "ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725", "no_equ_5": "ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655", "no_equ_6": "ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404", "no_equ_7": "ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705", "no_equ_8": "ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917", "no_equ_9": "ratio:1.16,dipole:1.554,distance:2.068,ads_E:-1.933", "no_equ_10": "ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433", "no_equ_11": "ratio:1.25,dipole:0.908,distance:3.014,ads_E:-0.162", "no_equ_12": "ratio:1.3,dipole:0.575,distance:3.539,ads_E:-0.068", "no_equ_13": "ratio:1.33,dipole:0.416,distance:3.855,ads_E:-0.042", "no_equ_14": "ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030", "no_equ_15": "ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016", "no_equ_16": "ratio:1.45,dipole:0.007,distance:5.116,ads_E:-0.007", "no_equ_17": "ratio:1.5,dipole:0.030,distance:5.736,ads_E:-0.004", "no_equ_18": "ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002", "no_equ_19": "ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002"}, "magmom": -4.8e-06, "mtime": 24.982377014832963, "numbers": {"__ndarray__": [[55], "int32", [29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 29, 7]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[55, 3], "float64", [1.32489, 1.24614, 10.39414, 1.32489, 3.89592, 10.39414, 1.30305, 6.42756, 10.31694, 3.85654, 1.26798, 10.31694, 3.85654, 3.87408, 10.31694, 3.85654, 6.42756, 10.34107, 6.38819, 1.24614, 10.39414, 6.38819, 3.89592, 10.39414, 6.41003, 6.42756, 10.31694, 2.56809, 0.00293, 8.57051, 2.57473, 2.57102, 8.55522, 2.56809, 5.13912, 8.57051, 5.14499, 0.00293, 8.57051, 5.13835, 2.57102, 8.55522, 5.14499, 5.13912, 8.57051, 0.0, 7.70938, 8.55522, 0.0, 2.57102, 8.54344, 0.0, 5.14576, 8.55522, 1.28658, 1.28445, 6.73445, 1.28658, 3.8576, 6.73445, 1.28638, 6.42756, 6.73606, 3.85654, 1.28465, 6.73606, 3.85654, 3.85741, 6.73606, 3.85654, 6.42756, 6.74691, 6.4265, 1.28445, 6.73445, 6.4265, 3.8576, 6.73445, 6.4267, 6.42756, 6.73606, 2.57197, 7.71214, 4.91043, 2.57297, 2.57102, 4.91026, 2.57197, 5.143, 4.91043, 5.14111, 7.71214, 4.91043, 5.14011, 2.57102, 4.91026, 5.14111, 5.143, 4.91043, 0.0, 7.71113, 4.91026, 0.0, 2.57102, 4.91904, 0.0, 5.144, 4.91026, 1.28552, 1.28552, 3.09058, 1.28552, 3.85654, 3.09058, 1.28552, 6.42756, 3.09058, 3.85654, 1.28552, 3.09058, 3.85654, 3.85654, 3.09058, 3.85654, 6.42756, 3.09058, 6.42756, 1.28552, 3.09058, 6.42756, 3.85654, 3.09058, 6.42756, 6.42756, 3.09058, 2.57102, 0.0, 1.27259, 2.57102, 2.57102, 1.27259, 2.57102, 5.14206, 1.27259, 5.14206, 0.0, 1.27259, 5.14206, 2.57102, 1.27259, 5.14206, 5.14206, 1.27259, 0.0, 0.0, 1.27259, 0.0, 2.57102, 1.27259, 0.0, 5.14206, 1.27259, 0.0, 2.57102, 10.79277]]}, "stress": {"__ndarray__": [[6], "float64", [0.0071168558147518815, 0.0071168558147518815, 0.0019131723433022398, -0.0, -0.0, -0.0]]}, "unique_id": "60a978082364e2a3881d78c2d8135e32", "user": "hecc"}, "ids": [1], "nextid": 2}