{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.26639986, 0.0, 0.0, 0.0, 7.26639986, 0.0, 0.0, 0.0, 24.083099365]]}, "ctime": 21.041521668540494, "energy": -193.56842169, "forces": {"__ndarray__": [[49, 3], "float64", [0.0, 0.0, 0.21343, 0.0, -0.0, 0.211756, -0.0, 0.0, 0.211756, 0.0, -0.0, 0.215154, 0.0, -0.0, 0.063238, -0.0, 0.0, 0.076089, -0.0, 0.0, 0.076089, 0.0, -0.0, 0.06822, -0.0, 0.0, 0.086094, 0.0, -0.0, 0.032044, -0.0, 0.0, 0.032044, 0.0, -0.0, -0.021036, 0.003586, 0.003586, 0.390759, 0.003586, -0.003586, 0.390759, -0.003586, 0.003586, 0.390759, -0.003586, -0.003586, 0.390759, -0.002216, -0.002216, 0.036125, -0.002216, 0.002216, 0.036125, 0.002216, -0.002216, 0.036125, 0.002216, 0.002216, 0.036125, 0.002183, 0.002183, -0.138571, 0.002183, -0.002183, -0.138571, -0.002183, 0.002183, -0.138571, -0.002183, -0.002183, -0.138571, -0.0, -0.03114, -0.225826, -0.0, 0.03114, -0.225826, 0.0, -0.006801, -0.223913, -0.0, 0.006801, -0.223913, -0.0, 0.000434, 0.006816, -0.0, -0.000434, 0.006816, 0.0, -0.001514, -0.009984, 0.0, 0.001514, -0.009984, 0.0, -0.008742, -0.147263, 0.0, 0.008742, -0.147263, -0.0, -0.075844, 0.020498, 0.0, 0.075844, 0.020498, -0.03114, 0.0, -0.225826, -0.006801, -0.0, -0.223913, 0.03114, 0.0, -0.225826, 0.006801, -0.0, -0.223913, 0.000434, -0.0, 0.006816, -0.001514, -0.0, -0.009984, -0.000434, 0.0, 0.006816, 0.001514, 0.0, -0.009984, -0.008742, 0.0, -0.147263, -0.075844, -0.0, 0.020498, 0.008742, 0.0, -0.147263, 0.075844, 0.0, 0.020498, -0.0, -0.0, -0.09944]]}, "free_energy": -193.56842169, "key_value_pairs": {"adsorption_surface_energy": -169.214, "adsorption_atomic_energy": -3.124, "absorption_structural_energy": -193.568, "absorption_energy": -21.23, "layer_distance": 2.239, "delta_charge_bader": 1.087, "dipole_bader": 11.688, "delta_charge_hirf": 2.274, "dipole_hirf": 24.451, "index": "(100)", "absorped_atom": "N", "absorped_pos": "f"}, "magmom": -3.66e-05, "mtime": 25.936849363995893, "numbers": {"__ndarray__": [[49], "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, 7]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[49, 3], "float64", [0.0, 0.0, 0.0, 0.0, 3.6332, 0.0, 3.6332, 0.0, 0.0, 3.6332, 3.6332, 0.0, 0.0, 0.0, 3.63976, 0.0, 3.6332, 3.63587, 3.6332, 0.0, 3.63587, 3.6332, 3.6332, 3.63192, 0.0, 0.0, 7.27411, 0.0, 3.6332, 7.30625, 3.6332, 0.0, 7.30625, 3.6332, 3.6332, 7.27586, 1.8166, 1.8166, 0.0, 1.8166, 5.4498, 0.0, 5.4498, 1.8166, 0.0, 5.4498, 5.4498, 0.0, 1.8146, 1.8146, 3.63768, 1.8146, 5.4518, 3.63768, 5.4518, 1.8146, 3.63768, 5.4518, 5.4518, 3.63768, 1.81961, 1.81961, 7.27249, 1.81961, 5.44679, 7.27249, 5.44679, 1.81961, 7.27249, 5.44679, 5.44679, 7.27249, 0.0, 1.8166, 1.81659, 0.0, 5.4498, 1.81659, 3.6332, 1.8166, 1.81659, 3.6332, 5.4498, 1.81659, 0.0, 1.82317, 5.46065, 0.0, 5.44323, 5.46065, 3.6332, 1.82021, 5.45886, 3.6332, 5.44619, 5.45886, 0.0, 1.80235, 9.03451, 0.0, 5.46405, 9.03451, 3.6332, 1.75253, 9.13492, 3.6332, 5.51387, 9.13492, 1.8166, 0.0, 1.81659, 1.8166, 3.6332, 1.81659, 5.4498, 0.0, 1.81659, 5.4498, 3.6332, 1.81659, 1.82317, 0.0, 5.46065, 1.82021, 3.6332, 5.45886, 5.44323, 0.0, 5.46065, 5.44619, 3.6332, 5.45886, 1.80235, 0.0, 9.03451, 1.75253, 3.6332, 9.13492, 5.46405, 0.0, 9.03451, 5.51387, 3.6332, 9.13492, 3.6332, 3.6332, 9.51466]]}, "stress": {"__ndarray__": [[6], "float64", [0.019196142048710643, 0.019196142048710643, 0.009210083213317602, -0.0, 0.0, -0.0]]}, "unique_id": "a3e129101ae812c140b0c012552207a8", "user": "hecc"}, "2": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.26639986, 0.0, 0.0, 0.0, 7.26639986, 0.0, 0.0, 0.0, 24.083099365]]}, "ctime": 21.041521669351937, "energy": -191.72976021, "forces": {"__ndarray__": [[49, 3], "float64", [0.0, 0.016014, 0.308402, 0.0, -0.016014, 0.308402, 0.0, 0.047338, 0.269287, 0.0, -0.047338, 0.269287, 0.0, -0.048856, -0.028346, 0.0, 0.048856, -0.028346, 0.0, 0.044448, 0.109754, 0.0, -0.044448, 0.109754, 0.0, -0.040391, -0.049006, 0.0, 0.040391, -0.049006, 0.0, 0.014849, -0.154653, 0.0, -0.014849, -0.154653, -0.016014, 0.0, 0.308402, -0.047338, -0.0, 0.269287, 0.016014, 0.0, 0.308402, 0.047338, -0.0, 0.269287, 0.048856, 0.0, -0.028346, -0.044448, -0.0, 0.109754, -0.048856, -0.0, -0.028346, 0.044448, 0.0, 0.109754, 0.040391, -0.0, -0.049006, -0.014849, -0.0, -0.154653, -0.040391, -0.0, -0.049006, 0.014849, 0.0, -0.154653, 0.0, -0.0, -0.026214, 0.0, -0.0, -0.012147, 0.0, -0.0, -0.012147, 0.0, -0.0, -0.117049, 0.0, -0.0, -0.159659, 0.0, -0.0, -0.031121, 0.0, -0.0, -0.031121, 0.0, -0.0, -0.002976, 0.0, -0.0, -0.253009, 0.0, -0.0, -0.081055, 0.0, -0.0, -0.081055, 0.0, -0.0, -0.143265, 0.049091, -0.049091, -0.17846, 0.049091, 0.049091, -0.17846, -0.049091, -0.049091, -0.17846, -0.049091, 0.049091, -0.17846, 0.046783, -0.046783, 0.001188, 0.046783, 0.046783, 0.001188, -0.046783, -0.046783, 0.001188, -0.046783, 0.046783, 0.001188, 0.00971, -0.00971, -0.039233, 0.00971, 0.00971, -0.039233, -0.00971, -0.00971, -0.039233, -0.00971, 0.00971, -0.039233, 0.0, 0.0, -0.004915]]}, "free_energy": -191.72976021, "key_value_pairs": {"adsorption_surface_energy": -169.214, "adsorption_atomic_energy": -3.124, "absorption_structural_energy": -191.73, "absorption_energy": -19.391, "layer_distance": 1.705, "delta_charge_bader": 0.639, "dipole_bader": 5.234, "delta_charge_hirf": 0.939, "dipole_hirf": 7.691, "index": "(100)", "absorped_atom": "N", "absorped_pos": "t"}, "magmom": 0.0002218, "mtime": 25.936849364072124, "numbers": {"__ndarray__": [[49], "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, 7]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[49, 3], "float64", [0.0, 0.0, 0.0, 0.0, 3.6332, 0.0, 3.6332, 0.0, 0.0, 3.6332, 3.6332, 0.0, 0.0, 0.00105, 3.63399, 0.0, 3.63215, 3.63399, 3.6332, 7.25974, 3.64834, 3.6332, 3.63986, 3.64834, 0.0, 0.00677, 7.34256, 0.0, 3.62643, 7.34256, 3.6332, 0.04576, 7.23929, 3.6332, 3.58744, 7.23929, 1.8166, 1.8166, 0.0, 1.8166, 5.4498, 0.0, 5.4498, 1.8166, 0.0, 5.4498, 5.4498, 0.0, 1.81555, 1.8166, 3.63399, 1.82326, 5.4498, 3.64834, 5.45085, 1.8166, 3.63399, 5.44314, 5.4498, 3.64834, 1.80983, 1.8166, 7.34256, 1.77084, 5.4498, 7.23929, 5.45657, 1.8166, 7.34256, 5.49556, 5.4498, 7.23929, 0.0, 1.8166, 1.81659, 0.0, 5.4498, 1.81659, 3.6332, 1.8166, 1.81659, 3.6332, 5.4498, 1.81659, 0.0, 1.8166, 5.47423, 0.0, 5.4498, 5.44745, 3.6332, 1.8166, 5.44745, 3.6332, 5.4498, 5.49158, 0.0, 1.8166, 9.09061, 0.0, 5.4498, 9.06609, 3.6332, 1.8166, 9.06609, 3.6332, 5.4498, 8.8301, 1.8166, 0.0, 1.81659, 1.8166, 3.6332, 1.81659, 5.4498, 0.0, 1.81659, 5.4498, 3.6332, 1.81659, 1.7982, 0.0184, 5.46803, 1.7982, 3.6148, 5.46803, 5.4682, 0.0184, 5.46803, 5.4682, 3.6148, 5.46803, 1.86128, 7.22171, 9.13334, 1.86128, 3.67788, 9.13334, 5.40511, 7.22171, 9.13334, 5.40511, 3.67788, 9.13334, 3.6332, 5.4498, 10.53556]]}, "stress": {"__ndarray__": [[6], "float64", [0.0244856275461138, 0.0244856275461138, 0.012082999931888659, -0.0, -0.0, -0.0]]}, "unique_id": "1f444fae6388cdc5057f896e5a5ffb71", "user": "hecc"}, "3": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.26639986, 0.0, 0.0, 0.0, 7.26639986, 0.0, 0.0, 0.0, 24.083099365]]}, "ctime": 21.041521670108473, "energy": -193.4785147, "forces": {"__ndarray__": [[49, 3], "float64", [0.025647, 0.025647, 0.367061, -0.023048, -0.01552, 0.294261, -0.01552, -0.023048, 0.294261, 0.012072, 0.012072, 0.352054, -0.016903, -0.016903, -0.010498, -0.047044, -0.02349, -0.023318, -0.02349, -0.047044, -0.023318, 0.014035, 0.014035, 0.136213, -0.014611, -0.014611, -0.060291, -0.023584, -0.025773, -0.035967, -0.025773, -0.023584, -0.035967, -0.010612, -0.010612, -0.210118, -0.025647, -0.025647, 0.367061, 0.023048, 0.01552, 0.294261, 0.01552, 0.023048, 0.294261, -0.012072, -0.012072, 0.352054, 0.016903, 0.016903, -0.010498, 0.047044, 0.02349, -0.023318, 0.02349, 0.047044, -0.023318, -0.014035, -0.014035, 0.136213, 0.014611, 0.014611, -0.060291, 0.023584, 0.025773, -0.035967, 0.025773, 0.023584, -0.035967, 0.010612, 0.010612, -0.210118, 0.004676, -0.004676, 0.033951, -0.043049, 0.014368, -0.182796, -0.014368, 0.043049, -0.182796, -0.018165, 0.018165, -0.127241, -0.014677, 0.014677, -0.113369, -0.006005, 0.049985, 0.003383, -0.049985, 0.006005, 0.003383, -0.02636, 0.02636, 0.001702, 0.012475, -0.012475, -0.161208, -0.008679, 0.038065, -0.10031, -0.038065, 0.008679, -0.10031, -0.016815, 0.016815, -0.093198, -0.004676, 0.004676, 0.033951, 0.043049, -0.014368, -0.182796, 0.014368, -0.043049, -0.182796, 0.018165, -0.018165, -0.127241, 0.014677, -0.014677, -0.113369, 0.006005, -0.049985, 0.003383, 0.049985, -0.006005, 0.003383, 0.02636, -0.02636, 0.001702, -0.012475, 0.012475, -0.161208, 0.008679, -0.038065, -0.10031, 0.038065, -0.008679, -0.10031, 0.016815, -0.016815, -0.093198, -0.0, 0.0, -0.051131]]}, "free_energy": -193.4785147, "key_value_pairs": {"adsorption_surface_energy": -169.214, "adsorption_atomic_energy": -3.124, "absorption_structural_energy": -193.479, "absorption_energy": -21.14, "layer_distance": 1.083, "delta_charge_bader": 0.756, "dipole_bader": 3.934, "delta_charge_hirf": 1.11, "dipole_hirf": 5.776, "index": "(100)", "absorped_atom": "N", "absorped_pos": "b"}, "magmom": 1.91e-05, "mtime": 25.936849364164054, "numbers": {"__ndarray__": [[49], "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, 7]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[49, 3], "float64", [0.0, 0.0, 0.0, 0.0, 3.6332, 0.0, 3.6332, 0.0, 0.0, 3.6332, 3.6332, 0.0, 7.26293, 7.26293, 3.63526, 0.00282, 3.63243, 3.63894, 3.63243, 0.00282, 3.63894, 3.63829, 3.63829, 3.64143, 7.25237, 7.25237, 7.26977, 0.00519, 3.62654, 7.288, 3.62654, 0.00519, 7.288, 3.64624, 3.64624, 7.29509, 1.8166, 1.8166, 0.0, 1.8166, 5.4498, 0.0, 5.4498, 1.8166, 0.0, 5.4498, 5.4498, 0.0, 1.82007, 1.82007, 3.63526, 1.81378, 5.45057, 3.63894, 5.45057, 1.81378, 3.63894, 5.44471, 5.44471, 3.64143, 1.83063, 1.83063, 7.26977, 1.81141, 5.45646, 7.288, 5.45646, 1.81141, 7.288, 5.43676, 5.43676, 7.29509, 0.0, 1.8166, 1.81659, 0.0, 5.4498, 1.81659, 3.6332, 1.8166, 1.81659, 3.6332, 5.4498, 1.81659, 0.00362, 1.81298, 5.44898, 7.25957, 5.44257, 5.46228, 3.64043, 1.82343, 5.46228, 3.62824, 5.45476, 5.46827, 0.02735, 1.78925, 9.02436, 0.00762, 5.45703, 9.0569, 3.62597, 1.80898, 9.0569, 3.54287, 5.54013, 9.14506, 1.8166, 0.0, 1.81659, 1.8166, 3.6332, 1.81659, 5.4498, 0.0, 1.81659, 5.4498, 3.6332, 1.81659, 1.81298, 0.00362, 5.44898, 1.82343, 3.64043, 5.46228, 5.44257, 7.25957, 5.46228, 5.45476, 3.62824, 5.46827, 1.78925, 0.02735, 9.02436, 1.80898, 3.62597, 9.0569, 5.45703, 0.00762, 9.0569, 5.54013, 3.54287, 9.14506, 4.5415, 4.5415, 10.22851]]}, "stress": {"__ndarray__": [[6], "float64", [0.024927420286571193, 0.024927420286571193, 0.013626562587774341, -0.0, -0.0, 0.001351349140844984]]}, "unique_id": "4a904ca65ae029000faaa599f3b22353", "user": "hecc"}, "4": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.26639986, 0.0, 0.0, 0.0, 7.26639986, 0.0, 0.0, 0.0, 24.083099365]]}, "ctime": 21.041521670740565, "energy": -190.26008635, "forces": {"__ndarray__": [[49, 3], "float64", [0.0, 0.0, 0.249856, 0.0, 0.0, 0.239459, 0.0, 0.0, 0.239459, 0.0, 0.0, 0.240937, 0.0, 0.0, 0.071338, 0.0, 0.0, 0.070505, 0.0, 0.0, 0.070505, 0.0, 0.0, 0.062114, 0.0, 0.0, 0.074365, 0.0, 0.0, 0.035324, 0.0, 0.0, 0.035324, 0.0, 0.0, -0.060983, -0.006754, -0.006754, 0.398328, -0.006754, 0.006754, 0.398328, 0.006754, -0.006754, 0.398328, 0.006754, 0.006754, 0.398328, -0.003624, -0.003624, 0.039144, -0.003624, 0.003624, 0.039144, 0.003624, -0.003624, 0.039144, 0.003624, 0.003624, 0.039144, -0.003973, -0.003973, -0.130974, -0.003973, 0.003973, -0.130974, 0.003973, -0.003973, -0.130974, 0.003973, 0.003973, -0.130974, 0.0, 0.002274, -0.242712, 0.0, -0.002274, -0.242712, 0.0, 0.027967, -0.227181, 0.0, -0.027967, -0.227181, 0.0, -0.005657, -0.012127, 0.0, 0.005657, -0.012127, 0.0, -0.012525, -0.005207, 0.0, 0.012525, -0.005207, 0.0, 0.014449, -0.143377, 0.0, -0.014449, -0.143377, 0.0, -0.072342, -0.002326, 0.0, 0.072342, -0.002326, 0.002274, 0.0, -0.242712, 0.027967, 0.0, -0.227181, -0.002274, 0.0, -0.242712, -0.027967, 0.0, -0.227181, -0.005657, 0.0, -0.012127, -0.012525, 0.0, -0.005207, 0.005657, 0.0, -0.012127, 0.012525, 0.0, -0.005207, 0.014449, 0.0, -0.143377, -0.072342, 0.0, -0.002326, -0.014449, 0.0, -0.143377, 0.072342, 0.0, -0.002326, 0.0, 0.0, -0.022477]]}, "free_energy": -190.26008635, "key_value_pairs": {"adsorption_surface_energy": -169.214, "adsorption_atomic_energy": -0.424, "absorption_structural_energy": -190.26, "absorption_energy": -20.622, "layer_distance": 1.238, "delta_charge_bader": 0.713, "dipole_bader": 4.239, "delta_charge_hirf": 0.793, "dipole_hirf": 4.716, "index": "(100)", "absorped_atom": "F", "absorped_pos": "f"}, "magmom": -6.12e-05, "mtime": 25.936849364268312, "numbers": {"__ndarray__": [[49], "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, 9]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[49, 3], "float64", [0.0, 0.0, 0.0, 0.0, 3.6332, 0.0, 3.6332, 0.0, 0.0, 3.6332, 3.6332, 0.0, 0.0, 0.0, 3.6435, 0.0, 3.6332, 3.63809, 3.6332, 0.0, 3.63809, 3.6332, 3.6332, 3.64819, 0.0, 0.0, 7.263, 0.0, 3.6332, 7.31683, 3.6332, 0.0, 7.31683, 3.6332, 3.6332, 7.25276, 1.8166, 1.8166, 0.0, 1.8166, 5.4498, 0.0, 5.4498, 1.8166, 0.0, 5.4498, 5.4498, 0.0, 1.81474, 1.81474, 3.63965, 1.81474, 5.45166, 3.63965, 5.45166, 1.81474, 3.63965, 5.45166, 5.45166, 3.63965, 1.83325, 1.83325, 7.29317, 1.83325, 5.43315, 7.29317, 5.43315, 1.83325, 7.29317, 5.43315, 5.43315, 7.29317, 0.0, 1.8166, 1.81659, 0.0, 5.4498, 1.81659, 3.6332, 1.8166, 1.81659, 3.6332, 5.4498, 1.81659, 0.0, 1.8192, 5.46317, 0.0, 5.4472, 5.46317, 3.6332, 1.80781, 5.46019, 3.6332, 5.45859, 5.46019, 0.0, 1.79391, 9.02926, 0.0, 5.47249, 9.02926, 3.6332, 1.76951, 9.08999, 3.6332, 5.49689, 9.08999, 1.8166, 0.0, 1.81659, 1.8166, 3.6332, 1.81659, 5.4498, 0.0, 1.81659, 5.4498, 3.6332, 1.81659, 1.8192, 0.0, 5.46317, 1.80781, 3.6332, 5.46019, 5.4472, 0.0, 5.46317, 5.45859, 3.6332, 5.46019, 1.79391, 0.0, 9.02926, 1.76951, 3.6332, 9.08999, 5.47249, 0.0, 9.02926, 5.49689, 3.6332, 9.08999, 3.6332, 3.6332, 10.32821]]}, "stress": {"__ndarray__": [[6], "float64", [0.0190010012658899, 0.0190010012658899, 0.009639361727977601, -0.0, -0.0, -0.0]]}, "unique_id": "5818fefd2d23bc14cfb1d05aaffd9265", "user": "hecc"}, "5": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.26639986, 0.0, 0.0, 0.0, 7.26639986, 0.0, 0.0, 0.0, 24.083099365]]}, "ctime": 21.041521671329253, "energy": -191.25702639, "forces": {"__ndarray__": [[49, 3], "float64", [0.0, 0.017801, 0.335306, 0.0, -0.017801, 0.335306, 0.0, 0.052324, 0.28355, 0.0, -0.052324, 0.28355, 0.0, -0.06855, 0.006752, 0.0, 0.06855, 0.006752, 0.0, 0.073227, 0.081671, 0.0, -0.073227, 0.081671, 0.0, -0.057097, -0.058237, 0.0, 0.057097, -0.058237, 0.0, 0.056663, -0.184253, 0.0, -0.056663, -0.184253, -0.017801, 0.0, 0.335306, -0.052324, -0.0, 0.28355, 0.017801, -0.0, 0.335306, 0.052324, -0.0, 0.28355, 0.06855, -0.0, 0.006752, -0.073227, -0.0, 0.081671, -0.06855, 0.0, 0.006752, 0.073227, 0.0, 0.081671, 0.057097, 0.0, -0.058237, -0.056663, -0.0, -0.184253, -0.057097, -0.0, -0.058237, 0.056663, -0.0, -0.184253, 0.0, 0.0, -0.088556, 0.0, -0.0, 0.015235, 0.0, 0.0, 0.015235, 0.0, 0.0, -0.126478, 0.0, -0.0, -0.146906, 0.0, 0.0, 0.020379, 0.0, 0.0, 0.020379, 0.0, -0.0, -0.020573, 0.0, 0.0, -0.212627, 0.0, 0.0, -0.032307, 0.0, 0.0, -0.032307, 0.0, 0.0, -0.100985, 0.03708, -0.03708, -0.187389, 0.03708, 0.03708, -0.187389, -0.03708, -0.03708, -0.187389, -0.03708, 0.03708, -0.187389, 0.047244, -0.047244, 0.016482, 0.047244, 0.047244, 0.016482, -0.047244, -0.047244, 0.016482, -0.047244, 0.047244, 0.016482, -0.003697, 0.003697, -0.129719, -0.003697, -0.003697, -0.129719, 0.003697, 0.003697, -0.129719, 0.003697, -0.003697, -0.129719, 0.0, 0.0, 0.032856]]}, "free_energy": -191.25702639, "key_value_pairs": {"adsorption_surface_energy": -169.214, "adsorption_atomic_energy": -0.424, "absorption_structural_energy": -191.257, "absorption_energy": -21.619, "layer_distance": 1.842, "delta_charge_bader": 0.647, "dipole_bader": 5.723, "delta_charge_hirf": 0.656, "dipole_hirf": 5.803, "index": "(100)", "absorped_atom": "F", "absorped_pos": "t"}, "magmom": 0.000141, "mtime": 25.936849364422088, "numbers": {"__ndarray__": [[49], "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, 9]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[49, 3], "float64", [0.0, 0.0, 0.0, 0.0, 3.6332, 0.0, 3.6332, 0.0, 0.0, 3.6332, 3.6332, 0.0, 0.0, 0.00207, 3.63889, 0.0, 3.63113, 3.63889, 3.6332, 0.00037, 3.64182, 3.6332, 3.63283, 3.64182, 0.0, 7.25864, 7.28798, 0.0, 3.64096, 7.28798, 3.6332, 7.24318, 7.29419, 3.6332, 3.65642, 7.29419, 1.8166, 1.8166, 0.0, 1.8166, 5.4498, 0.0, 5.4498, 1.8166, 0.0, 5.4498, 5.4498, 0.0, 1.81453, 1.8166, 3.63889, 1.81623, 5.4498, 3.64182, 5.45187, 1.8166, 3.63889, 5.45017, 5.4498, 3.64182, 1.82436, 1.8166, 7.28798, 1.83982, 5.4498, 7.29419, 5.44204, 1.8166, 7.28798, 5.42658, 5.4498, 7.29419, 0.0, 1.8166, 1.81659, 0.0, 5.4498, 1.81659, 3.6332, 1.8166, 1.81659, 3.6332, 5.4498, 1.81659, 0.0, 1.8166, 5.46833, 0.0, 5.4498, 5.46154, 3.6332, 1.8166, 5.46154, 3.6332, 5.4498, 5.45286, 0.0, 1.8166, 9.04204, 0.0, 5.4498, 9.0279, 3.6332, 1.8166, 9.0279, 3.6332, 5.4498, 9.13384, 1.8166, 0.0, 1.81659, 1.8166, 3.6332, 1.81659, 5.4498, 0.0, 1.81659, 5.4498, 3.6332, 1.81659, 1.81355, 0.00305, 5.46044, 1.81355, 3.63015, 5.46044, 5.45285, 0.00305, 5.46044, 5.45285, 3.63015, 5.46044, 1.79492, 0.02168, 9.05211, 1.79492, 3.61152, 9.05211, 5.47148, 0.02168, 9.05211, 5.47148, 3.61152, 9.05211, 3.6332, 5.4498, 10.97566]]}, "stress": {"__ndarray__": [[6], "float64", [0.022734709474048022, 0.022734709474048022, 0.013289752030814304, -0.0, -0.0, -0.0]]}, "unique_id": "94dfc8147efa6b97b81d2a5d590280fc", "user": "hecc"}, "6": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.26639986, 0.0, 0.0, 0.0, 7.26639986, 0.0, 0.0, 0.0, 24.083099365]]}, "ctime": 21.041521672024178, "energy": -191.75893707, "forces": {"__ndarray__": [[49, 3], "float64", [0.028395, 0.028395, 0.391128, -0.015366, -0.033643, 0.31085, -0.033643, -0.015366, 0.31085, 0.026699, 0.026699, 0.364322, -0.017566, -0.017566, -0.004736, -0.046638, -0.009329, -0.015021, -0.009329, -0.046638, -0.015021, 0.001032, 0.001032, 0.144136, -0.009827, -0.009827, -0.066385, -0.035028, -0.026296, -0.033002, -0.026296, -0.035028, -0.033002, -0.004559, -0.004559, -0.226114, -0.028395, -0.028395, 0.391128, 0.015366, 0.033643, 0.31085, 0.033643, 0.015366, 0.31085, -0.026699, -0.026699, 0.364322, 0.017566, 0.017566, -0.004736, 0.046638, 0.009329, -0.015021, 0.009329, 0.046638, -0.015021, -0.001032, -0.001032, 0.144136, 0.009827, 0.009827, -0.066385, 0.035028, 0.026296, -0.033002, 0.026296, 0.035028, -0.033002, 0.004559, 0.004559, -0.226114, -0.004492, 0.004492, 0.031827, -0.007983, 0.020911, -0.178159, -0.020911, 0.007983, -0.178159, 0.017723, -0.017723, -0.142933, -0.006995, 0.006995, -0.133753, 0.001794, 0.055088, -0.015794, -0.055088, -0.001794, -0.015794, -0.026177, 0.026177, 0.002407, 0.01766, -0.01766, -0.185671, -0.014864, 0.037786, -0.108005, -0.037786, 0.014864, -0.108005, -0.019079, 0.019079, -0.086535, 0.004492, -0.004492, 0.031827, 0.007983, -0.020911, -0.178159, 0.020911, -0.007983, -0.178159, -0.017723, 0.017723, -0.142933, 0.006995, -0.006995, -0.133753, -0.001794, -0.055088, -0.015794, 0.055088, 0.001794, -0.015794, 0.026177, -0.026177, 0.002407, -0.01766, 0.01766, -0.185671, 0.014864, -0.037786, -0.108005, 0.037786, -0.014864, -0.108005, 0.019079, -0.019079, -0.086535, -0.0, -0.0, -0.01886]]}, "free_energy": -191.75893707, "key_value_pairs": {"adsorption_surface_energy": -169.214, "adsorption_atomic_energy": -0.424, "absorption_structural_energy": -191.759, "absorption_energy": -22.121, "layer_distance": 1.43, "delta_charge_bader": 0.69, "dipole_bader": 4.743, "delta_charge_hirf": 0.661, "dipole_hirf": 4.541, "index": "(100)", "absorped_atom": "F", "absorped_pos": "b"}, "magmom": 0.0001025, "mtime": 25.936849364584145, "numbers": {"__ndarray__": [[49], "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, 9]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[49, 3], "float64", [0.0, 0.0, 0.0, 0.0, 3.6332, 0.0, 3.6332, 0.0, 0.0, 3.6332, 3.6332, 0.0, 7.26554, 7.26554, 3.64043, 7.26514, 3.6323, 3.63899, 3.6323, 7.26514, 3.63899, 3.63117, 3.63117, 3.64053, 7.25991, 7.25991, 7.25929, 7.23541, 3.6422, 7.2965, 3.6422, 7.23541, 7.2965, 3.64467, 3.64467, 7.30548, 1.8166, 1.8166, 0.0, 1.8166, 5.4498, 0.0, 5.4498, 1.8166, 0.0, 5.4498, 5.4498, 0.0, 1.81746, 1.81746, 3.64043, 1.81786, 5.4507, 3.63899, 5.4507, 1.81786, 3.63899, 5.45183, 5.45183, 3.64053, 1.82309, 1.82309, 7.25929, 1.84759, 5.4408, 7.2965, 5.4408, 1.84759, 7.2965, 5.43833, 5.43833, 7.30548, 0.0, 1.8166, 1.81659, 0.0, 5.4498, 1.81659, 3.6332, 1.8166, 1.81659, 3.6332, 5.4498, 1.81659, 7.26421, 1.81879, 5.4567, 0.00405, 5.44599, 5.46253, 3.63701, 1.81255, 5.46253, 3.63784, 5.44516, 5.45805, 0.02101, 1.79559, 9.02133, 0.03824, 5.47646, 9.02515, 3.60654, 1.77836, 9.02515, 3.57411, 5.50889, 9.16031, 1.8166, 0.0, 1.81659, 1.8166, 3.6332, 1.81659, 5.4498, 0.0, 1.81659, 5.4498, 3.6332, 1.81659, 1.81879, 7.26421, 5.4567, 1.81255, 3.63701, 5.46253, 5.44599, 0.00405, 5.46253, 5.44516, 3.63784, 5.45805, 1.79559, 0.02101, 9.02133, 1.77836, 3.60654, 9.02515, 5.47646, 0.03824, 9.02515, 5.50889, 3.57411, 9.16031, 4.5415, 4.5415, 10.59069]]}, "stress": {"__ndarray__": [[6], "float64", [0.023770837437999393, 0.023770837437999393, 0.014339274273349826, -0.0, -0.0, -6.0879680013865304e-05]]}, "unique_id": "ff99c82f887bf969c32841f323d78039", "user": "hecc"}, "7": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.26639986, 0.0, 0.0, 0.0, 7.26639986, 0.0, 0.0, 0.0, 24.083099365]]}, "ctime": 21.04152167266585, "energy": -192.14517968, "forces": {"__ndarray__": [[49, 3], "float64", [-0.0, -0.0, 0.407691, -0.0, -0.0, 0.397739, -0.0, 0.0, 0.397739, -0.0, -0.0, 0.40876, -0.0, 0.0, -0.034763, -0.0, 0.0, -0.048451, -0.0, 0.0, -0.048451, -0.0, 0.0, -0.061617, -0.0, -0.0, 0.172771, -0.0, -0.0, 0.118531, -0.0, -0.0, 0.118531, -0.0, -0.0, -0.005441, 0.008654, 0.008654, 0.224203, 0.008654, -0.008654, 0.224203, -0.008654, 0.008654, 0.224203, -0.008654, -0.008654, 0.224203, -0.005551, -0.005551, -0.027377, -0.005551, 0.005551, -0.027377, 0.005551, -0.005551, -0.027377, 0.005551, 0.005551, -0.027377, -0.005567, -0.005567, -0.007006, -0.005567, 0.005567, -0.007006, 0.005567, -0.005567, -0.007006, 0.005567, 0.005567, -0.007006, -0.0, -0.022234, -0.241795, -0.0, 0.022234, -0.241795, -0.0, 0.013439, -0.232699, -0.0, -0.013439, -0.232699, -0.0, -0.00618, -0.012926, -0.0, 0.00618, -0.012926, -0.0, -0.011435, -0.009414, -0.0, 0.011435, -0.009414, -0.0, -0.008314, -0.148688, -0.0, 0.008314, -0.148688, -0.0, -0.071784, 0.024237, -0.0, 0.071784, 0.024237, -0.022234, -0.0, -0.241795, 0.013439, 0.0, -0.232699, 0.022234, 0.0, -0.241795, -0.013439, 0.0, -0.232699, -0.00618, -0.0, -0.012926, -0.011435, 0.0, -0.009414, 0.00618, -0.0, -0.012926, 0.011435, -0.0, -0.009414, -0.008314, 0.0, -0.148688, -0.071784, 0.0, 0.024237, 0.008314, -0.0, -0.148688, 0.071784, 0.0, 0.024237, -0.0, -0.0, -0.09718]]}, "free_energy": -192.14517968, "key_value_pairs": {"adsorption_surface_energy": -169.214, "adsorption_atomic_energy": -1.532, "absorption_structural_energy": -192.145, "absorption_energy": -21.399, "layer_distance": 2.705, "delta_charge_bader": 1.05, "dipole_bader": 13.64, "delta_charge_hirf": 1.406, "dipole_hirf": 18.264, "index": "(100)", "absorped_atom": "O", "absorped_pos": "f"}, "magmom": 6.6e-06, "mtime": 25.936849364841475, "numbers": {"__ndarray__": [[49], "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, 8]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[49, 3], "float64", [0.0, 0.0, 0.0, 0.0, 3.6332, 0.0, 3.6332, 0.0, 0.0, 3.6332, 3.6332, 0.0, 0.0, 0.0, 3.64287, 0.0, 3.6332, 3.63722, 3.6332, 0.0, 3.63722, 3.6332, 3.6332, 3.6424, 0.0, 0.0, 7.26737, 0.0, 3.6332, 7.33003, 3.6332, 0.0, 7.33003, 3.6332, 3.6332, 7.20232, 1.8166, 1.8166, 0.0, 1.8166, 5.4498, 0.0, 5.4498, 1.8166, 0.0, 5.4498, 5.4498, 0.0, 1.81406, 1.81406, 3.63569, 1.81406, 5.45234, 3.63569, 5.45234, 1.81406, 3.63569, 5.45234, 5.45234, 3.63569, 1.83178, 1.83178, 7.2823, 1.83178, 5.43462, 7.2823, 5.43462, 1.83178, 7.2823, 5.43462, 5.43462, 7.2823, 0.0, 1.8166, 1.81659, 0.0, 5.4498, 1.81659, 3.6332, 1.8166, 1.81659, 3.6332, 5.4498, 1.81659, 0.0, 1.82068, 5.4621, 0.0, 5.44572, 5.4621, 3.6332, 1.80538, 5.456, 3.6332, 5.46102, 5.456, 0.0, 1.80439, 9.0207, 0.0, 5.46201, 9.0207, 3.6332, 1.7911, 9.11896, 3.6332, 5.4753, 9.11896, 1.8166, 0.0, 1.81659, 1.8166, 3.6332, 1.81659, 5.4498, 0.0, 1.81659, 5.4498, 3.6332, 1.81659, 1.82068, 0.0, 5.4621, 1.80538, 3.6332, 5.456, 5.44572, 0.0, 5.4621, 5.46102, 3.6332, 5.456, 1.80439, 0.0, 9.0207, 1.7911, 3.6332, 9.11896, 5.46201, 0.0, 9.0207, 5.4753, 3.6332, 9.11896, 3.6332, 3.6332, 9.90713]]}, "stress": {"__ndarray__": [[6], "float64", [0.018755191911985238, 0.018755191911985238, 0.00716546468782426, -0.0, -0.0, -0.0]]}, "unique_id": "f79f773d7b04435a13d0ca855dd17094", "user": "hecc"}, "8": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.26639986, 0.0, 0.0, 0.0, 7.26639986, 0.0, 0.0, 0.0, 24.083099365]]}, "ctime": 21.04152167330898, "energy": -191.77967495, "forces": {"__ndarray__": [[49, 3], "float64", [0.0, 0.041476, 0.31695, 0.0, -0.041476, 0.31695, 0.0, 0.04231, 0.275865, 0.0, -0.04231, 0.275865, 0.0, -0.067475, -0.013905, 0.0, 0.067475, -0.013905, 0.0, 0.058454, 0.096412, 0.0, -0.058454, 0.096412, 0.0, -0.06427, -0.048803, 0.0, 0.06427, -0.048803, 0.0, 0.051291, -0.179546, 0.0, -0.051291, -0.179546, -0.041476, 0.0, 0.31695, -0.04231, 0.0, 0.275865, 0.041476, 0.0, 0.31695, 0.04231, 0.0, 0.275865, 0.067475, 0.0, -0.013905, -0.058454, 0.0, 0.096412, -0.067475, 0.0, -0.013905, 0.058454, 0.0, 0.096412, 0.06427, 0.0, -0.048803, -0.051291, 0.0, -0.179546, -0.06427, 0.0, -0.048803, 0.051291, 0.0, -0.179546, 0.0, 0.0, -0.05159, 0.0, 0.0, 0.008048, 0.0, 0.0, 0.008048, 0.0, 0.0, -0.118341, 0.0, 0.0, -0.152017, 0.0, 0.0, -0.000882, 0.0, 0.0, -0.000882, 0.0, 0.0, -0.011307, 0.0, 0.0, -0.226058, 0.0, 0.0, -0.04915, 0.0, 0.0, -0.04915, 0.0, 0.0, -0.090094, 0.046709, -0.046709, -0.182375, 0.046709, 0.046709, -0.182375, -0.046709, -0.046709, -0.182375, -0.046709, 0.046709, -0.182375, 0.040405, -0.040405, 0.016031, 0.040405, 0.040405, 0.016031, -0.040405, -0.040405, 0.016031, -0.040405, 0.040405, 0.016031, -0.01902, 0.01902, -0.088641, -0.01902, -0.01902, -0.088641, 0.01902, 0.01902, -0.088641, 0.01902, -0.01902, -0.088641, 0.0, 0.0, -0.034577]]}, "free_energy": -191.77967495, "key_value_pairs": {"adsorption_surface_energy": -169.214, "adsorption_atomic_energy": -1.532, "absorption_structural_energy": -191.78, "absorption_energy": -21.033, "layer_distance": 1.726, "delta_charge_bader": 0.713, "dipole_bader": 5.913, "delta_charge_hirf": 0.848, "dipole_hirf": 7.029, "index": "(100)", "absorped_atom": "O", "absorped_pos": "t"}, "magmom": -0.0001514, "mtime": 25.93684936508492, "numbers": {"__ndarray__": [[49], "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, 8]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[49, 3], "float64", [0.0, 0.0, 0.0, 0.0, 3.6332, 0.0, 3.6332, 0.0, 0.0, 3.6332, 3.6332, 0.0, 0.0, 0.00244, 3.63671, 0.0, 3.63076, 3.63671, 3.6332, 7.26343, 3.64497, 3.6332, 3.63617, 3.64497, 0.0, 7.2627, 7.31597, 0.0, 3.6369, 7.31597, 3.6332, 0.00687, 7.26307, 3.6332, 3.62633, 7.26307, 1.8166, 1.8166, 0.0, 1.8166, 5.4498, 0.0, 5.4498, 1.8166, 0.0, 5.4498, 5.4498, 0.0, 1.81416, 1.8166, 3.63671, 1.81957, 5.4498, 3.64497, 5.45224, 1.8166, 3.63671, 5.44683, 5.4498, 3.64497, 1.8203, 1.8166, 7.31597, 1.80973, 5.4498, 7.26307, 5.4461, 1.8166, 7.31597, 5.45667, 5.4498, 7.26307, 0.0, 1.8166, 1.81659, 0.0, 5.4498, 1.81659, 3.6332, 1.8166, 1.81659, 3.6332, 5.4498, 1.81659, 0.0, 1.8166, 5.47512, 0.0, 5.4498, 5.45376, 3.6332, 1.8166, 5.45376, 3.6332, 5.4498, 5.47135, 0.0, 1.8166, 9.06526, 0.0, 5.4498, 9.04356, 3.6332, 1.8166, 9.04356, 3.6332, 5.4498, 8.98263, 1.8166, 0.0, 1.81659, 1.8166, 3.6332, 1.81659, 5.4498, 0.0, 1.81659, 5.4498, 3.6332, 1.81659, 1.8049, 0.0117, 5.46497, 1.8049, 3.6215, 5.46497, 5.4615, 0.0117, 5.46497, 5.4615, 3.6215, 5.46497, 1.82242, 7.26058, 9.0961, 1.82242, 3.63902, 9.0961, 5.44398, 7.26058, 9.0961, 5.44398, 3.63902, 9.0961, 3.6332, 5.4498, 10.70843]]}, "stress": {"__ndarray__": [[6], "float64", [0.02389051213397908, 0.02389051213397908, 0.012871783130690406, -0.0, -0.0, -0.0]]}, "unique_id": "77548839947764a134a816aac3838684", "user": "hecc"}, "9": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.26639986, 0.0, 0.0, 0.0, 7.26639986, 0.0, 0.0, 0.0, 24.083099365]]}, "ctime": 21.04152167405782, "energy": -193.27973913, "forces": {"__ndarray__": [[49, 3], "float64", [0.026729, 0.026729, 0.38348, -0.023528, -0.02322, 0.297805, -0.02322, -0.023528, 0.297805, 0.024628, 0.024628, 0.347426, -0.018385, -0.018385, -0.00896, -0.047411, -0.011992, -0.020548, -0.011992, -0.047411, -0.020548, 0.006505, 0.006505, 0.142826, -0.01657, -0.01657, -0.059663, -0.036282, -0.023028, -0.030109, -0.023028, -0.036282, -0.030109, -0.002025, -0.002025, -0.221427, -0.026729, -0.026729, 0.38348, 0.023528, 0.02322, 0.297805, 0.02322, 0.023528, 0.297805, -0.024628, -0.024628, 0.347426, 0.018385, 0.018385, -0.00896, 0.047411, 0.011992, -0.020548, 0.011992, 0.047411, -0.020548, -0.006505, -0.006505, 0.142826, 0.01657, 0.01657, -0.059663, 0.036282, 0.023028, -0.030109, 0.023028, 0.036282, -0.030109, 0.002025, 0.002025, -0.221427, 0.00511, -0.00511, 0.033482, -0.025658, 0.00732, -0.180381, -0.00732, 0.025658, -0.180381, 0.008792, -0.008792, -0.138536, -0.010993, 0.010993, -0.120421, 0.002606, 0.053321, -0.005377, -0.053321, -0.002606, -0.005377, -0.025651, 0.025651, -0.00172, 0.018446, -0.018446, -0.170451, -0.013435, 0.041076, -0.098423, -0.041076, 0.013435, -0.098423, -0.021736, 0.021736, -0.08424, -0.00511, 0.00511, 0.033482, 0.025658, -0.00732, -0.180381, 0.00732, -0.025658, -0.180381, -0.008792, 0.008792, -0.138536, 0.010993, -0.010993, -0.120421, -0.002606, -0.053321, -0.005377, 0.053321, 0.002606, -0.005377, 0.025651, -0.025651, -0.00172, -0.018446, 0.018446, -0.170451, 0.013435, -0.041076, -0.098423, 0.041076, -0.013435, -0.098423, 0.021736, -0.021736, -0.08424, 0.0, 0.0, -0.055452]]}, "free_energy": -193.27973913, "key_value_pairs": {"adsorption_surface_energy": -169.214, "adsorption_atomic_energy": -1.532, "absorption_structural_energy": -193.28, "absorption_energy": -22.533, "layer_distance": 1.183, "delta_charge_bader": 0.866, "dipole_bader": 4.922, "delta_charge_hirf": 0.969, "dipole_hirf": 5.507, "index": "(100)", "absorped_atom": "O", "absorped_pos": "b"}, "magmom": -2.86e-05, "mtime": 25.9368493653134, "numbers": {"__ndarray__": [[49], "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, 8]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[49, 3], "float64", [0.0, 0.0, 0.0, 0.0, 3.6332, 0.0, 3.6332, 0.0, 0.0, 3.6332, 3.6332, 0.0, 7.26319, 7.26319, 3.63663, 7.26633, 3.63282, 3.63854, 3.63282, 7.26633, 3.63854, 3.63637, 3.63637, 3.64011, 7.2539, 7.2539, 7.25665, 7.25007, 3.63447, 7.29327, 3.63447, 7.25007, 7.29327, 3.6457, 3.6457, 7.29633, 1.8166, 1.8166, 0.0, 1.8166, 5.4498, 0.0, 5.4498, 1.8166, 0.0, 5.4498, 5.4498, 0.0, 1.81981, 1.81981, 3.63663, 1.81667, 5.45018, 3.63854, 5.45018, 1.81667, 3.63854, 5.44663, 5.44663, 3.64011, 1.8291, 1.8291, 7.25665, 1.83293, 5.44853, 7.29327, 5.44853, 1.83293, 7.29327, 5.4373, 5.4373, 7.29633, 0.0, 1.8166, 1.81659, 0.0, 5.4498, 1.81659, 3.6332, 1.8166, 1.81659, 3.6332, 5.4498, 1.81659, 0.00075, 1.81585, 5.44832, 7.26441, 5.44237, 5.46115, 3.64063, 1.81859, 5.46115, 3.63324, 5.44976, 5.46666, 0.02153, 1.79507, 9.01237, 0.02828, 5.47071, 9.03726, 3.61229, 1.78832, 9.03726, 3.56309, 5.51991, 9.17351, 1.8166, 0.0, 1.81659, 1.8166, 3.6332, 1.81659, 5.4498, 0.0, 1.81659, 5.4498, 3.6332, 1.81659, 1.81585, 0.00075, 5.44832, 1.81859, 3.64063, 5.46115, 5.44237, 7.26441, 5.46115, 5.44976, 3.63324, 5.46666, 1.79507, 0.02153, 9.01237, 1.78832, 3.61229, 9.03726, 5.47071, 0.02828, 9.03726, 5.51991, 3.56309, 9.17351, 4.5415, 4.5415, 10.35694]]}, "stress": {"__ndarray__": [[6], "float64", [0.024432331299687884, 0.024432331299687884, 0.013743285049937486, 0.0, -0.0, 0.0009149428227632268]]}, "unique_id": "2ed5c25719401a83c54defcf1a5eb7f8", "user": "hecc"}, "10": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.26639986, 0.0, 0.0, 0.0, 7.26639986, 0.0, 0.0, 0.0, 24.083099365]]}, "ctime": 21.041521674715, "energy": -191.80346203, "forces": {"__ndarray__": [[49, 3], "float64", [0.0, -0.0, 0.240526, -0.0, -0.0, 0.194332, 0.0, -0.0, 0.194332, 0.0, -0.0, 0.163602, 0.0, -0.0, 0.082462, 0.0, -0.0, 0.064423, -0.0, -0.0, 0.064423, 0.0, -0.0, 0.061286, -0.0, -0.0, 0.088615, -0.0, -0.0, 0.00642, 0.0, -0.0, 0.00642, 0.0, -0.0, -0.001278, 0.030444, 0.030444, 0.38035, 0.030444, -0.030444, 0.38035, -0.030444, 0.030444, 0.38035, -0.030444, -0.030444, 0.38035, 0.012035, 0.012035, 0.031827, 0.012035, -0.012035, 0.031827, -0.012035, 0.012035, 0.031827, -0.012035, -0.012035, 0.031827, 0.01992, 0.01992, -0.164626, 0.01992, -0.01992, -0.164626, -0.01992, 0.01992, -0.164626, -0.01992, -0.01992, -0.164626, 0.0, -0.023545, -0.189099, 0.0, 0.023545, -0.189099, -0.0, 0.007246, -0.233221, 0.0, -0.007246, -0.233221, -0.0, -0.01448, 0.017206, 0.0, 0.01448, 0.017206, -0.0, -0.009742, -0.023264, -0.0, 0.009742, -0.023264, 0.0, -0.011294, -0.127305, -0.0, 0.011294, -0.127305, -0.0, -0.029418, 0.015822, 0.0, 0.029418, 0.015822, -0.023545, -0.0, -0.189099, 0.007246, -0.0, -0.233221, 0.023545, -0.0, -0.189099, -0.007246, -0.0, -0.233221, -0.01448, -0.0, 0.017206, -0.009742, -0.0, -0.023264, 0.01448, -0.0, 0.017206, 0.009742, -0.0, -0.023264, -0.011294, -0.0, -0.127305, -0.029418, -0.0, 0.015822, 0.011294, -0.0, -0.127305, 0.029418, -0.0, 0.015822, -0.0, -0.0, 0.003672]]}, "free_energy": -191.80346203, "key_value_pairs": {"adsorption_surface_energy": -169.214, "adsorption_atomic_energy": -0.276, "absorption_structural_energy": -191.803, "absorption_energy": -22.313, "layer_distance": 2.191, "delta_charge_bader": 0.264, "dipole_bader": 2.777, "delta_charge_hirf": 3.323, "dipole_hirf": 34.959, "index": "(100)", "absorped_atom": "B", "absorped_pos": "f"}, "magmom": -3.7e-06, "mtime": 25.93684936561045, "numbers": {"__ndarray__": [[49], "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, 5]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[49, 3], "float64", [0.0, 0.0, 0.0, 0.0, 3.6332, 0.0, 3.6332, 0.0, 0.0, 3.6332, 3.6332, 0.0, 0.0, 0.0, 3.63673, 0.0, 3.6332, 3.63516, 3.6332, 0.0, 3.63516, 3.6332, 3.6332, 3.6382, 0.0, 0.0, 7.2607, 0.0, 3.6332, 7.28614, 3.6332, 0.0, 7.28614, 3.6332, 3.6332, 7.3012, 1.8166, 1.8166, 0.0, 1.8166, 5.4498, 0.0, 5.4498, 1.8166, 0.0, 5.4498, 5.4498, 0.0, 1.81965, 1.81965, 3.64145, 1.81965, 5.44675, 3.64145, 5.44675, 1.81965, 3.64145, 5.44675, 5.44675, 3.64145, 1.81704, 1.81704, 7.28783, 1.81704, 5.44936, 7.28783, 5.44936, 1.81704, 7.28783, 5.44936, 5.44936, 7.28783, 0.0, 1.8166, 1.81659, 0.0, 5.4498, 1.81659, 3.6332, 1.8166, 1.81659, 3.6332, 5.4498, 1.81659, 0.0, 1.82212, 5.45463, 0.0, 5.44428, 5.45463, 3.6332, 1.82021, 5.46602, 3.6332, 5.44619, 5.46602, 0.0, 1.7831, 9.0509, 0.0, 5.4833, 9.0509, 3.6332, 1.69461, 9.14676, 3.6332, 5.57179, 9.14676, 1.8166, 0.0, 1.81659, 1.8166, 3.6332, 1.81659, 5.4498, 0.0, 1.81659, 5.4498, 3.6332, 1.81659, 1.82212, 0.0, 5.45463, 1.82021, 3.6332, 5.46602, 5.44428, 0.0, 5.45463, 5.44619, 3.6332, 5.46602, 1.7831, 0.0, 9.0509, 1.69461, 3.6332, 9.14676, 5.4833, 0.0, 9.0509, 5.57179, 3.6332, 9.14676, 3.6332, 3.6332, 9.49171]]}, "stress": {"__ndarray__": [[6], "float64", [0.018420016630416182, 0.018420016630416182, 0.008380798861797996, -0.0, -0.0, -0.0]]}, "unique_id": "61ab2ef4d540ef7dc190824c89aef4cf", "user": "hecc"}, "11": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.26639986, 0.0, 0.0, 0.0, 7.26639986, 0.0, 0.0, 0.0, 24.083099365]]}, "ctime": 21.04152167530563, "energy": -190.27429551, "forces": {"__ndarray__": [[49, 3], "float64", [0.0, -0.00505, 0.331434, 0.0, 0.00505, 0.331434, 0.0, 0.0523, 0.270695, 0.0, -0.0523, 0.270695, 0.0, -0.0488, -0.030549, 0.0, 0.0488, -0.030549, 0.0, 0.050387, 0.104976, 0.0, -0.050387, 0.104976, 0.0, -0.04081, -0.041935, 0.0, 0.04081, -0.041935, 0.0, 0.042214, -0.186193, 0.0, -0.042214, -0.186193, 0.00505, -0.0, 0.331434, -0.0523, -0.0, 0.270695, -0.00505, -0.0, 0.331434, 0.0523, 0.0, 0.270695, 0.0488, -0.0, -0.030549, -0.050387, 0.0, 0.104976, -0.0488, 0.0, -0.030549, 0.050387, 0.0, 0.104976, 0.04081, 0.0, -0.041935, -0.042214, -0.0, -0.186193, -0.04081, -0.0, -0.041935, 0.042214, -0.0, -0.186193, 0.0, -0.0, -0.034589, 0.0, -0.0, -0.000924, 0.0, -0.0, -0.000924, 0.0, 0.0, -0.066214, 0.0, 0.0, -0.132003, 0.0, -0.0, 0.016626, 0.0, 0.0, 0.016626, 0.0, -0.0, 0.01695, 0.0, -0.0, -0.226758, 0.0, 0.0, -0.046558, 0.0, 0.0, -0.046558, 0.0, -0.0, -0.112158, 0.040863, -0.040863, -0.191941, 0.040863, 0.040863, -0.191941, -0.040863, -0.040863, -0.191941, -0.040863, 0.040863, -0.191941, 0.056301, -0.056301, 0.012354, 0.056301, 0.056301, 0.012354, -0.056301, -0.056301, 0.012354, -0.056301, 0.056301, 0.012354, -0.019873, 0.019873, -0.08753, -0.019873, -0.019873, -0.08753, 0.019873, 0.019873, -0.08753, 0.019873, -0.019873, -0.08753, 0.0, 0.0, -0.10876]]}, "free_energy": -190.27429551, "key_value_pairs": {"adsorption_surface_energy": -169.214, "adsorption_atomic_energy": -0.276, "absorption_structural_energy": -190.274, "absorption_energy": -20.784, "layer_distance": 1.835, "delta_charge_bader": 0.039, "dipole_bader": 0.344, "delta_charge_hirf": 0.664, "dipole_hirf": 5.851, "index": "(100)", "absorped_atom": "B", "absorped_pos": "t"}, "magmom": -0.0002609, "mtime": 25.936849365879212, "numbers": {"__ndarray__": [[49], "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, 5]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[49, 3], "float64", [0.0, 0.0, 0.0, 0.0, 3.6332, 0.0, 3.6332, 0.0, 0.0, 3.6332, 3.6332, 0.0, 0.0, 0.0012, 3.63406, 0.0, 3.632, 3.63406, 3.6332, 7.26397, 3.6485, 3.6332, 3.63563, 3.6485, 0.0, 0.0132, 7.33918, 0.0, 3.62, 7.33918, 3.6332, 0.04616, 7.25164, 3.6332, 3.58704, 7.25164, 1.8166, 1.8166, 0.0, 1.8166, 5.4498, 0.0, 5.4498, 1.8166, 0.0, 5.4498, 5.4498, 0.0, 1.8154, 1.8166, 3.63406, 1.81903, 5.4498, 3.6485, 5.451, 1.8166, 3.63406, 5.44737, 5.4498, 3.6485, 1.8034, 1.8166, 7.33918, 1.77044, 5.4498, 7.25164, 5.463, 1.8166, 7.33918, 5.49596, 5.4498, 7.25164, 0.0, 1.8166, 1.81659, 0.0, 5.4498, 1.81659, 3.6332, 1.8166, 1.81659, 3.6332, 5.4498, 1.81659, 0.0, 1.8166, 5.47311, 0.0, 5.4498, 5.458, 3.6332, 1.8166, 5.458, 3.6332, 5.4498, 5.47995, 0.0, 1.8166, 9.09329, 0.0, 5.4498, 9.07495, 3.6332, 1.8166, 9.07495, 3.6332, 5.4498, 8.85674, 1.8166, 0.0, 1.81659, 1.8166, 3.6332, 1.81659, 5.4498, 0.0, 1.81659, 5.4498, 3.6332, 1.81659, 1.80363, 0.01297, 5.46378, 1.80363, 3.62023, 5.46378, 5.46277, 0.01297, 5.46378, 5.46277, 3.62023, 5.46378, 1.87201, 7.21099, 9.12177, 1.87201, 3.68861, 9.12177, 5.39439, 7.21099, 9.12177, 5.39439, 3.68861, 9.12177, 3.6332, 5.4498, 10.69157]]}, "stress": {"__ndarray__": [[6], "float64", [0.024240017920501167, 0.024240017920501167, 0.013233491067553595, -0.0, -0.0, -0.0]]}, "unique_id": "7b8489ef1fa339903906cba204dcd080", "user": "hecc"}, "12": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.26639986, 0.0, 0.0, 0.0, 7.26639986, 0.0, 0.0, 0.0, 24.083099365]]}, "ctime": 21.0415216759741, "energy": -191.67182997, "forces": {"__ndarray__": [[49, 3], "float64", [0.017911, 0.017911, 0.381868, -0.034945, -0.023595, 0.289246, -0.023595, -0.034945, 0.289246, 0.036343, 0.036343, 0.326625, -0.017142, -0.017142, 0.00083, -0.070547, 0.000211, -0.004678, 0.000211, -0.070547, -0.004678, -0.004662, -0.004662, 0.127715, -0.019916, -0.019916, -0.06348, -0.015352, -0.02282, -0.050564, -0.02282, -0.015352, -0.050564, -0.006163, -0.006163, -0.205761, -0.017911, -0.017911, 0.381868, 0.034945, 0.023595, 0.289246, 0.023595, 0.034945, 0.289246, -0.036343, -0.036343, 0.326625, 0.017142, 0.017142, 0.00083, 0.070547, -0.000211, -0.004678, -0.000211, 0.070547, -0.004678, 0.004662, 0.004662, 0.127715, 0.019916, 0.019916, -0.06348, 0.015352, 0.02282, -0.050564, 0.02282, 0.015352, -0.050564, 0.006163, 0.006163, -0.205761, 0.006416, -0.006416, 0.036762, -0.043783, 0.025363, -0.157505, -0.025363, 0.043783, -0.157505, -0.036069, 0.036069, -0.145078, -0.008009, 0.008009, -0.118735, -0.006602, 0.049663, 0.040769, -0.049663, 0.006602, 0.040769, -0.028266, 0.028266, 0.008791, 0.020779, -0.020779, -0.144254, -0.047941, 0.027566, -0.121802, -0.027566, 0.047941, -0.121802, 0.038262, -0.038262, -0.105836, -0.006416, 0.006416, 0.036762, 0.043783, -0.025363, -0.157505, 0.025363, -0.043783, -0.157505, 0.036069, -0.036069, -0.145078, 0.008009, -0.008009, -0.118735, 0.006602, -0.049663, 0.040769, 0.049663, -0.006602, 0.040769, 0.028266, -0.028266, 0.008791, -0.020779, 0.020779, -0.144254, 0.047941, -0.027566, -0.121802, 0.027566, -0.047941, -0.121802, -0.038262, 0.038262, -0.105836, 0.0, -0.0, -0.18076]]}, "free_energy": -191.67182997, "key_value_pairs": {"adsorption_surface_energy": -169.214, "adsorption_atomic_energy": -0.276, "absorption_structural_energy": -191.672, "absorption_energy": -22.182, "layer_distance": 0.835, "delta_charge_bader": 0.021, "dipole_bader": 0.084, "delta_charge_hirf": 1.15, "dipole_hirf": 4.611, "index": "(100)", "absorped_atom": "B", "absorped_pos": "b"}, "magmom": 1.2e-06, "mtime": 25.93684936616916, "numbers": {"__ndarray__": [[49], "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, 5]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[49, 3], "float64", [0.0, 0.0, 0.0, 0.0, 3.6332, 0.0, 3.6332, 0.0, 0.0, 3.6332, 3.6332, 0.0, 7.26448, 7.26448, 3.63604, 7.26208, 3.6317, 3.64127, 3.6317, 7.26208, 3.64127, 3.64058, 3.64058, 3.64542, 7.2348, 7.2348, 7.28279, 0.03541, 3.62094, 7.2722, 3.62094, 0.03541, 7.2722, 3.65545, 3.65545, 7.34262, 1.8166, 1.8166, 0.0, 1.8166, 5.4498, 0.0, 5.4498, 1.8166, 0.0, 5.4498, 5.4498, 0.0, 1.81852, 1.81852, 3.63604, 1.82092, 5.4513, 3.64127, 5.4513, 1.82092, 3.64127, 5.44242, 5.44242, 3.64542, 1.8482, 1.8482, 7.28279, 1.78119, 5.46206, 7.2722, 5.46206, 1.78119, 7.2722, 5.42755, 5.42755, 7.34262, 0.0, 1.8166, 1.81659, 0.0, 5.4498, 1.81659, 3.6332, 1.8166, 1.81659, 3.6332, 5.4498, 1.81659, 0.00613, 1.81047, 5.45864, 7.25392, 5.44449, 5.45354, 3.63851, 1.82908, 5.45354, 3.6325, 5.4505, 5.48921, 0.08156, 1.73504, 9.0417, 7.24593, 5.42552, 9.10244, 3.65748, 1.83707, 9.10244, 3.37323, 5.70977, 9.12236, 1.8166, 0.0, 1.81659, 1.8166, 3.6332, 1.81659, 5.4498, 0.0, 1.81659, 5.4498, 3.6332, 1.81659, 1.81047, 0.00613, 5.45864, 1.82908, 3.63851, 5.45354, 5.44449, 7.25392, 5.45354, 5.4505, 3.6325, 5.48921, 1.73504, 0.08156, 9.0417, 1.83707, 3.65748, 9.10244, 5.42552, 7.24593, 9.10244, 5.70977, 3.37323, 9.12236, 4.5415, 4.5415, 9.95721]]}, "stress": {"__ndarray__": [[6], "float64", [0.023360664182773723, 0.023360664182773723, 0.014482304696478565, -0.0, -0.0, 0.0041803256351698225]]}, "unique_id": "8e5e94d9d188a6247b0afd2fdb59819e", "user": "hecc"}, "13": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.26639986, 0.0, 0.0, 0.0, 7.26639986, 0.0, 0.0, 0.0, 24.083099365]]}, "ctime": 21.041521676558073, "energy": -193.42465287, "forces": {"__ndarray__": [[49, 3], "float64", [-0.0, 0.0, 0.216973, 0.0, 0.0, 0.182749, 0.0, 0.0, 0.182749, 0.0, 0.0, 0.146523, -0.0, 0.0, 0.077131, 0.0, 0.0, 0.065478, -0.0, 0.0, 0.065478, -0.0, 0.0, 0.05962, -0.0, 0.0, 0.082878, -0.0, 0.0, 0.021003, 0.0, 0.0, 0.021003, 0.0, 0.0, -0.002328, 0.020478, 0.020478, 0.372166, 0.020478, -0.020478, 0.372166, -0.020478, 0.020478, 0.372166, -0.020478, -0.020478, 0.372166, 0.005088, 0.005088, 0.038137, 0.005088, -0.005088, 0.038137, -0.005088, 0.005088, 0.038137, -0.005088, -0.005088, 0.038137, 0.013135, 0.013135, -0.164007, 0.013135, -0.013135, -0.164007, -0.013135, 0.013135, -0.164007, -0.013135, -0.013135, -0.164007, -0.0, -0.03242, -0.20856, -0.0, 0.03242, -0.20856, -0.0, 0.008328, -0.219311, -0.0, -0.008328, -0.219311, -0.0, -0.00044, 0.012998, 0.0, 0.00044, 0.012998, -0.0, -0.018888, -0.015953, 0.0, 0.018888, -0.015953, -0.0, -0.001664, -0.131722, 0.0, 0.001664, -0.131722, 0.0, -0.051123, 0.02707, 0.0, 0.051123, 0.02707, -0.03242, 0.0, -0.20856, 0.008328, 0.0, -0.219311, 0.03242, 0.0, -0.20856, -0.008328, 0.0, -0.219311, -0.00044, 0.0, 0.012998, -0.018888, 0.0, -0.015953, 0.00044, 0.0, 0.012998, 0.018888, 0.0, -0.015953, -0.001664, 0.0, -0.131722, -0.051123, 0.0, 0.02707, 0.001664, 0.0, -0.131722, 0.051123, 0.0, 0.02707, 0.0, 0.0, 0.037473]]}, "free_energy": -193.42465287, "key_value_pairs": {"adsorption_surface_energy": -169.214, "adsorption_atomic_energy": -1.247, "absorption_structural_energy": -193.425, "absorption_energy": -22.963, "layer_distance": 2.12, "delta_charge_bader": 0.871, "dipole_bader": 8.869, "delta_charge_hirf": 3.163, "dipole_hirf": 32.207, "index": "(100)", "absorped_atom": "C", "absorped_pos": "f"}, "magmom": 3.57e-05, "mtime": 25.936849366697164, "numbers": {"__ndarray__": [[49], "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, 6]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[49, 3], "float64", [0.0, 0.0, 0.0, 0.0, 3.6332, 0.0, 3.6332, 0.0, 0.0, 3.6332, 3.6332, 0.0, 0.0, 0.0, 3.63497, 0.0, 3.6332, 3.63208, 3.6332, 0.0, 3.63208, 3.6332, 3.6332, 3.63376, 0.0, 0.0, 7.27632, 0.0, 3.6332, 7.29546, 3.6332, 0.0, 7.29546, 3.6332, 3.6332, 7.28269, 1.8166, 1.8166, 0.0, 1.8166, 5.4498, 0.0, 5.4498, 1.8166, 0.0, 5.4498, 5.4498, 0.0, 1.81581, 1.81581, 3.6379, 1.81581, 5.45059, 3.6379, 5.45059, 1.81581, 3.6379, 5.45059, 5.45059, 3.6379, 1.8148, 1.8148, 7.27545, 1.8148, 5.4516, 7.27545, 5.4516, 1.8148, 7.27545, 5.4516, 5.4516, 7.27545, 0.0, 1.8166, 1.81659, 0.0, 5.4498, 1.81659, 3.6332, 1.8166, 1.81659, 3.6332, 5.4498, 1.81659, 0.0, 1.82189, 5.45582, 0.0, 5.44451, 5.45582, 3.6332, 1.81982, 5.45507, 3.6332, 5.44658, 5.45507, 0.0, 1.79702, 9.05, 0.0, 5.46938, 9.05, 3.6332, 1.73696, 9.14548, 3.6332, 5.52944, 9.14548, 1.8166, 0.0, 1.81659, 1.8166, 3.6332, 1.81659, 5.4498, 0.0, 1.81659, 5.4498, 3.6332, 1.81659, 1.82189, 0.0, 5.45582, 1.81982, 3.6332, 5.45507, 5.44451, 0.0, 5.45582, 5.44658, 3.6332, 5.45507, 1.79702, 0.0, 9.05, 1.73696, 3.6332, 9.14548, 5.46938, 0.0, 9.05, 5.52944, 3.6332, 9.14548, 3.6332, 3.6332, 9.40287]]}, "stress": {"__ndarray__": [[6], "float64", [0.019810156750478532, 0.019810156750478532, 0.00813090756092501, -0.0, -0.0, -0.0]]}, "unique_id": "2ef8fb7b92674bd12df79be923791c67", "user": "hecc"}, "14": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.26639986, 0.0, 0.0, 0.0, 7.26639986, 0.0, 0.0, 0.0, 24.083099365]]}, "ctime": 21.041521677241487, "energy": -191.29116381, "forces": {"__ndarray__": [[49, 3], "float64", [-0.0, -0.003733, 0.31425, -0.0, 0.003733, 0.31425, -0.0, 0.048386, 0.265428, 0.0, -0.048386, 0.265428, 0.0, -0.043839, -0.041907, 0.0, 0.043839, -0.041907, -0.0, 0.033058, 0.113103, 0.0, -0.033058, 0.113103, 0.0, -0.032646, -0.040653, -0.0, 0.032646, -0.040653, -0.0, 0.013826, -0.167781, -0.0, -0.013826, -0.167781, 0.003733, -0.0, 0.31425, -0.048386, -0.0, 0.265428, -0.003733, -0.0, 0.31425, 0.048386, -0.0, 0.265428, 0.043839, -0.0, -0.041907, -0.033058, -0.0, 0.113103, -0.043839, -0.0, -0.041907, 0.033058, -0.0, 0.113103, 0.032646, -0.0, -0.040653, -0.013826, -0.0, -0.167781, -0.032646, -0.0, -0.040653, 0.013826, -0.0, -0.167781, 0.0, -0.0, -0.010848, -0.0, -0.0, -0.026411, 0.0, -0.0, -0.026411, -0.0, -0.0, -0.095041, 0.0, -0.0, -0.148076, -0.0, -0.0, -0.025495, -0.0, -0.0, -0.025495, 0.0, -0.0, 0.010385, 0.0, -0.0, -0.242369, 0.0, -0.0, -0.070113, -0.0, -0.0, -0.070113, 0.0, -0.0, -0.127213, 0.042608, -0.042608, -0.183493, 0.042608, 0.042608, -0.183493, -0.042608, -0.042608, -0.183493, -0.042608, 0.042608, -0.183493, 0.053062, -0.053062, 0.006802, 0.053062, 0.053062, 0.006802, -0.053062, -0.053062, 0.006802, -0.053062, 0.053062, 0.006802, 0.012246, -0.012246, -0.04653, 0.012246, 0.012246, -0.04653, -0.012246, -0.012246, -0.04653, -0.012246, 0.012246, -0.04653, 0.0, -0.0, -0.019676]]}, "free_energy": -191.29116381, "key_value_pairs": {"adsorption_surface_energy": -169.214, "adsorption_atomic_energy": -1.247, "absorption_structural_energy": -191.291, "absorption_energy": -20.83, "layer_distance": 1.74, "delta_charge_bader": 0.435, "dipole_bader": 3.636, "delta_charge_hirf": 0.917, "dipole_hirf": 7.664, "index": "(100)", "absorped_atom": "C", "absorped_pos": "t"}, "magmom": 1.2e-06, "mtime": 25.93684936699459, "numbers": {"__ndarray__": [[49], "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, 6]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[49, 3], "float64", [0.0, 0.0, 0.0, 0.0, 3.6332, 0.0, 3.6332, 0.0, 0.0, 3.6332, 3.6332, 0.0, 0.0, 7.26636, 3.63283, 0.0, 3.63324, 3.63283, 3.6332, 7.26145, 3.64889, 3.6332, 3.63815, 3.64889, 0.0, 0.01627, 7.3531, 0.0, 3.61693, 7.3531, 3.6332, 0.06603, 7.23454, 3.6332, 3.56717, 7.23454, 1.8166, 1.8166, 0.0, 1.8166, 5.4498, 0.0, 5.4498, 1.8166, 0.0, 5.4498, 5.4498, 0.0, 1.81664, 1.8166, 3.63283, 1.82155, 5.4498, 3.64889, 5.44976, 1.8166, 3.63283, 5.44485, 5.4498, 3.64889, 1.80033, 1.8166, 7.3531, 1.75057, 5.4498, 7.23454, 5.46607, 1.8166, 7.3531, 5.51583, 5.4498, 7.23454, 0.0, 1.8166, 1.81659, 0.0, 5.4498, 1.81659, 3.6332, 1.8166, 1.81659, 3.6332, 5.4498, 1.81659, 0.0, 1.8166, 5.47149, 0.0, 5.4498, 5.44935, 3.6332, 1.8166, 5.44935, 3.6332, 5.4498, 5.4947, 0.0, 1.8166, 9.10206, 0.0, 5.4498, 9.07875, 3.6332, 1.8166, 9.07875, 3.6332, 5.4498, 8.76761, 1.8166, 0.0, 1.81659, 1.8166, 3.6332, 1.81659, 5.4498, 0.0, 1.81659, 5.4498, 3.6332, 1.81659, 1.79835, 0.01825, 5.4671, 1.79835, 3.61495, 5.4671, 5.46805, 0.01825, 5.4671, 5.46805, 3.61495, 5.4671, 1.88721, 7.19579, 9.14263, 1.88721, 3.7038, 9.14263, 5.37919, 7.19579, 9.14263, 5.37919, 3.7038, 9.14263, 3.6332, 5.4498, 10.50781]]}, "stress": {"__ndarray__": [[6], "float64", [0.024408750878210293, 0.024408750878210293, 0.012000087724660425, -0.0, -0.0, -0.0]]}, "unique_id": "ced324e233ef61b2fb59f61eed70c680", "user": "hecc"}, "15": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.26639986, 0.0, 0.0, 0.0, 7.26639986, 0.0, 0.0, 0.0, 24.083099365]]}, "ctime": 21.041521677925186, "energy": -193.01099172, "forces": {"__ndarray__": [[49, 3], "float64", [0.02767, 0.02767, 0.369729, -0.028212, -0.022853, 0.29379, -0.022853, -0.028212, 0.29379, 0.021117, 0.021117, 0.336224, -0.014617, -0.014617, -0.008903, -0.060202, -0.013319, -0.013334, -0.013319, -0.060202, -0.013334, 0.001469, 0.001469, 0.139608, -0.02311, -0.02311, -0.060289, -0.012615, -0.028357, -0.047386, -0.028357, -0.012615, -0.047386, -0.008457, -0.008457, -0.22024, -0.02767, -0.02767, 0.369729, 0.028212, 0.022853, 0.29379, 0.022853, 0.028212, 0.29379, -0.021117, -0.021117, 0.336224, 0.014617, 0.014617, -0.008903, 0.060202, 0.013319, -0.013334, 0.013319, 0.060202, -0.013334, -0.001469, -0.001469, 0.139608, 0.02311, 0.02311, -0.060289, 0.012615, 0.028357, -0.047386, 0.028357, 0.012615, -0.047386, 0.008457, 0.008457, -0.22024, 0.005146, -0.005146, 0.035878, -0.05718, 0.019484, -0.168061, -0.019484, 0.05718, -0.168061, -0.041019, 0.041019, -0.12501, -0.01157, 0.01157, -0.128133, -0.001924, 0.048857, 0.017449, -0.048857, 0.001924, 0.017449, -0.028103, 0.028103, 0.002794, 0.022441, -0.022441, -0.143821, -0.022928, 0.032329, -0.107321, -0.032329, 0.022928, -0.107321, 0.03246, -0.03246, -0.097984, -0.005146, 0.005146, 0.035878, 0.05718, -0.019484, -0.168061, 0.019484, -0.05718, -0.168061, 0.041019, -0.041019, -0.12501, 0.01157, -0.01157, -0.128133, 0.001924, -0.048857, 0.017449, 0.048857, -0.001924, 0.017449, 0.028103, -0.028103, 0.002794, -0.022441, 0.022441, -0.143821, 0.022928, -0.032329, -0.107321, 0.032329, -0.022928, -0.107321, -0.03246, 0.03246, -0.097984, -0.0, -0.0, -0.100245]]}, "free_energy": -193.01099172, "key_value_pairs": {"adsorption_surface_energy": -169.214, "adsorption_atomic_energy": -1.247, "absorption_structural_energy": -193.011, "absorption_energy": -22.55, "layer_distance": 0.946, "delta_charge_bader": 0.508, "dipole_bader": 2.308, "delta_charge_hirf": 1.159, "dipole_hirf": 5.266, "index": "(100)", "absorped_atom": "C", "absorped_pos": "b"}, "magmom": 8.3e-06, "mtime": 25.936849367903363, "numbers": {"__ndarray__": [[49], "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, 6]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[49, 3], "float64", [0.0, 0.0, 0.0, 0.0, 3.6332, 0.0, 3.6332, 0.0, 0.0, 3.6332, 3.6332, 0.0, 7.26484, 7.26484, 3.63775, 0.00155, 3.63196, 3.64084, 3.63196, 0.00155, 3.64084, 3.63765, 3.63765, 3.64476, 7.24651, 7.24651, 7.281, 0.01928, 3.62226, 7.2852, 3.62226, 0.01928, 7.2852, 3.65158, 3.65158, 7.31802, 1.8166, 1.8166, 0.0, 1.8166, 5.4498, 0.0, 5.4498, 1.8166, 0.0, 5.4498, 5.4498, 0.0, 1.81816, 1.81816, 3.63775, 1.81505, 5.45104, 3.64084, 5.45104, 1.81505, 3.64084, 5.44535, 5.44535, 3.64476, 1.83649, 1.83649, 7.281, 1.79732, 5.46074, 7.2852, 5.46074, 1.79732, 7.2852, 5.43142, 5.43142, 7.31802, 0.0, 1.8166, 1.81659, 0.0, 5.4498, 1.81659, 3.6332, 1.8166, 1.81659, 3.6332, 5.4498, 1.81659, 0.00473, 1.81187, 5.45792, 7.25558, 5.44339, 5.46307, 3.63961, 1.82742, 5.46307, 3.62908, 5.45392, 5.4735, 0.05094, 1.76566, 9.0409, 7.26102, 5.44459, 9.07805, 3.63841, 1.82198, 9.07805, 3.46539, 5.61761, 9.14153, 1.8166, 0.0, 1.81659, 1.8166, 3.6332, 1.81659, 5.4498, 0.0, 1.81659, 5.4498, 3.6332, 1.81659, 1.81187, 0.00473, 5.45792, 1.82742, 3.63961, 5.46307, 5.44339, 7.25558, 5.46307, 5.45392, 3.62908, 5.4735, 1.76566, 0.05094, 9.0409, 1.82198, 3.63841, 9.07805, 5.44459, 7.26102, 9.07805, 5.61761, 3.46539, 9.14153, 4.5415, 4.5415, 10.08752]]}, "stress": {"__ndarray__": [[6], "float64", [0.024759111751482623, 0.024759111751482623, 0.014000210531595345, 0.0, 0.0, 0.0022200923130584233]]}, "unique_id": "e6b6f886563786c196c164d403e92071", "user": "hecc"}, "16": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.26639986, 0.0, 0.0, 0.0, 10.27630043, 0.0, 0.0, 0.0, 21.422700882]]}, "ctime": 21.041521678595785, "energy": -185.08980536, "forces": {"__ndarray__": [[49, 3], "float64", [-0.021403, 0.037836, -0.423342, 0.017444, -0.006977, -0.013632, 0.014433, 0.032167, -0.076801, -0.0, -0.0, 0.520618, -0.0, 0.014903, -0.004988, -0.0, -0.0, -0.075583, -0.0, -0.023078, 0.441996, -0.0, -0.0, 0.018017, -0.0, -0.043093, -0.002063, -0.021403, -0.037836, -0.423342, 0.017444, 0.006977, -0.013632, 0.014433, -0.032167, -0.076801, 0.021403, 0.037836, -0.423342, -0.017444, -0.006977, -0.013632, -0.014433, 0.032167, -0.076801, -0.0, 0.0, 0.443674, -0.0, 0.005796, 0.026976, -0.0, -0.0, 0.021042, -0.0, -0.039954, 0.614608, -0.0, 0.0, 0.032598, -0.0, -0.023148, -0.086506, 0.021403, -0.037836, -0.423342, -0.017444, 0.006977, -0.013632, -0.014433, -0.032167, -0.076801, 0.094902, -0.043978, -0.425169, 0.045355, 0.020663, -0.040811, -0.049258, -0.053888, 0.068628, -0.0, 0.0, 0.591947, -0.0, -0.014903, -0.004988, -0.0, 0.0, -0.080604, -0.0, 0.023078, 0.441996, -0.0, 0.0, 0.02777, -0.0, 0.043093, -0.002063, 0.094902, 0.043978, -0.425169, 0.045355, -0.020663, -0.040811, -0.049258, 0.053888, 0.068628, -0.094902, -0.043978, -0.425169, -0.045355, 0.020663, -0.040811, 0.049258, -0.053888, 0.068628, -0.0, -0.0, 0.289231, -0.0, -0.005796, 0.026976, -0.0, 0.0, -0.112141, -0.0, 0.039954, 0.614608, -0.0, -0.0, 0.019769, -0.0, 0.023148, -0.086506, -0.094902, 0.043978, -0.425169, -0.045355, -0.020663, -0.040811, 0.049258, 0.053888, 0.068628, -0.0, 0.0, -0.031876]]}, "free_energy": -185.08980536, "key_value_pairs": {"adsorption_surface_energy": -164.302, "adsorption_atomic_energy": -3.124, "absorption_structural_energy": -185.09, "absorption_energy": -17.664, "layer_distance": 1.973, "delta_charge_bader": 1.121, "dipole_bader": 10.621, "delta_charge_hirf": 2.005, "dipole_hirf": 19.0, "index": "(110)", "absorped_atom": "N", "absorped_pos": "f"}, "magmom": -0.0001843, "mtime": 25.936849368409987, "numbers": {"__ndarray__": [[49], "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, 7]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[49, 3], "float64", [0.0, 0.0, 1.28451, 0.04412, 2.57011, 3.84274, 7.24633, 10.26624, 6.33754, 1.8166, 1.28454, 0.0, 1.8166, 3.84257, 2.55844, 1.8166, 1.28454, 5.22415, 1.8166, 3.85361, 0.0, 1.8166, 1.28454, 2.57518, 1.8166, 3.93595, 5.35027, 0.0, 2.56908, 1.28451, 0.04412, 10.27527, 3.84274, 7.24633, 2.57914, 6.33754, 3.6332, 0.0, 1.28451, 3.58908, 2.57011, 3.84274, 3.65327, 10.26624, 6.33754, 5.4498, 1.28454, 0.0, 5.4498, 3.86314, 2.55742, 5.4498, 1.28454, 5.17184, 5.4498, 3.85361, 0.0, 5.4498, 1.28454, 2.59054, 5.4498, 3.77165, 5.04999, 3.6332, 2.56908, 1.28451, 3.58908, 10.27527, 3.84274, 3.65327, 2.57914, 6.33754, 0.0, 5.13815, 1.28451, 0.07719, 7.72238, 3.86128, 6.97211, 5.15341, 6.42626, 1.8166, 6.42269, 0.0, 1.8166, 9.0028, 2.55844, 1.8166, 6.42269, 5.35563, 1.8166, 8.99176, 0.0, 1.8166, 6.42269, 2.56829, 1.8166, 8.90943, 5.35027, 0.0, 7.70723, 1.28451, 0.07719, 5.12299, 3.86128, 6.97211, 7.69197, 6.42626, 3.6332, 5.13815, 1.28451, 3.55601, 7.72238, 3.86128, 3.92749, 5.15341, 6.42626, 5.4498, 6.42269, 0.0, 5.4498, 8.98224, 2.55742, 5.4498, 6.42269, 4.84063, 5.4498, 8.99176, 0.0, 5.4498, 6.42269, 2.4782, 5.4498, 9.07373, 5.04999, 3.6332, 7.70723, 1.28451, 3.55601, 5.12299, 3.86128, 3.92749, 7.69197, 6.42626, 5.4498, 6.42269, 6.81372]]}, "stress": {"__ndarray__": [[6], "float64", [0.02112735859489581, 0.014920645882389347, 0.005415738744001526, -0.0, -0.0, -0.0]]}, "unique_id": "62976566c6bc1b122955aa3ded973d6e", "user": "hecc"}, "17": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.26639986, 0.0, 0.0, 0.0, 10.27630043, 0.0, 0.0, 0.0, 21.422700882]]}, "ctime": 21.04152167982953, "energy": -185.93450881, "forces": {"__ndarray__": [[49, 3], "float64", [-0.012116, -0.0, -0.273713, 0.018145, 0.017607, 0.031242, 0.009352, -0.0, -0.067275, -0.0, 0.068109, 0.406334, -0.0, 0.003069, 0.010016, -0.0, 0.075939, -0.122056, -0.0, -0.03147, 0.481448, -0.0, -0.012734, -0.037408, -0.0, 0.0863, -0.067308, -0.006749, 0.024296, -0.314467, 0.011883, -0.0, 0.069335, -0.010276, 0.002838, -0.108278, 0.012116, -0.0, -0.273713, -0.018145, 0.017607, 0.031242, -0.009352, -0.0, -0.067275, -0.0, 0.073298, 0.431544, -0.0, -0.005409, -0.027474, -0.0, 0.055195, -0.104537, -0.0, -0.030445, 0.488711, -0.0, -0.022487, -0.049875, -0.0, -0.024871, -0.016004, 0.006749, 0.024296, -0.314467, -0.011883, -0.0, 0.069335, 0.010276, 0.002838, -0.108278, -0.032417, -0.0, -0.350107, 0.018145, -0.017607, 0.031242, 0.069858, -0.0, 0.011975, -0.0, 0.03147, 0.481448, -0.0, 0.012734, -0.037408, -0.0, -0.0863, -0.067308, -0.0, -0.068109, 0.406334, -0.0, -0.003069, 0.010016, -0.0, -0.075939, -0.122056, -0.006749, -0.024296, -0.314467, -0.011512, -0.0, 0.031543, -0.010276, -0.002838, -0.108278, 0.032417, -0.0, -0.350107, -0.018145, -0.017607, 0.031242, -0.069858, -0.0, 0.011975, -0.0, 0.030445, 0.488711, -0.0, 0.022487, -0.049875, -0.0, 0.024871, -0.016004, -0.0, -0.073298, 0.431544, -0.0, 0.005409, -0.027474, -0.0, -0.055195, -0.104537, 0.006749, -0.024296, -0.314467, 0.011512, -0.0, 0.031543, 0.010276, -0.002838, -0.108278, -0.0, -0.0, -0.064289]]}, "free_energy": -185.93450881, "key_value_pairs": {"adsorption_surface_energy": -164.302, "adsorption_atomic_energy": -3.124, "absorption_structural_energy": -185.935, "absorption_energy": -18.509, "layer_distance": 1.416, "delta_charge_bader": 0.985, "dipole_bader": 6.703, "delta_charge_hirf": 1.942, "dipole_hirf": 13.209, "index": "(110)", "absorped_atom": "N", "absorped_pos": "b1"}, "magmom": -2.02e-05, "mtime": 25.9368493687153, "numbers": {"__ndarray__": [[49], "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, 7]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[49, 3], "float64", [0.0, 0.0, 1.28451, 7.26013, 2.56648, 3.83225, 0.0079, 0.0, 6.3323, 1.8166, 1.28454, 0.0, 1.8166, 3.84988, 2.5749, 1.8166, 1.27773, 5.14657, 1.8166, 3.85361, 0.0, 1.8166, 1.28412, 2.56284, 1.8166, 3.86813, 5.17759, 0.0, 2.56908, 1.28451, 0.00285, 0.0, 3.82261, 0.06164, 2.51899, 6.33601, 3.6332, 0.0, 1.28451, 3.63947, 2.56648, 3.83225, 3.6253, 0.0, 6.3323, 5.4498, 1.28454, 0.0, 5.4498, 3.85035, 2.5747, 5.4498, 1.27284, 5.1737, 5.4498, 3.85361, 0.0, 5.4498, 1.27878, 2.56797, 5.4498, 3.79452, 5.2115, 3.6332, 2.56908, 1.28451, 3.63035, 0.0, 3.82261, 3.57156, 2.51899, 6.33601, 0.0, 5.13815, 1.28451, 7.26013, 7.70983, 3.83225, 0.05557, 5.13815, 6.42147, 1.8166, 6.42269, 0.0, 1.8166, 8.99218, 2.56284, 1.8166, 6.40817, 5.17759, 1.8166, 8.99176, 0.0, 1.8166, 6.42642, 2.5749, 1.8166, 8.99857, 5.14657, 0.0, 7.70723, 1.28451, 0.00213, 5.13815, 3.83304, 0.06164, 7.75731, 6.33601, 3.6332, 5.13815, 1.28451, 3.63947, 7.70983, 3.83225, 3.57763, 5.13815, 6.42147, 5.4498, 6.42269, 0.0, 5.4498, 8.99752, 2.56797, 5.4498, 6.48178, 5.2115, 5.4498, 8.99176, 0.0, 5.4498, 6.42595, 2.5747, 5.4498, 9.00346, 5.1737, 3.6332, 7.70723, 1.28451, 3.63107, 5.13815, 3.83304, 3.57156, 7.75731, 6.33601, 5.4498, 5.13815, 6.62773]]}, "stress": {"__ndarray__": [[6], "float64", [0.020084982880309424, 0.01354584739175842, 0.00675638369669562, -0.0, -0.0, -0.0]]}, "unique_id": "71dd5a7857cd97687727dd42ad913bd5", "user": "hecc"}, "18": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.26639986, 0.0, 0.0, 0.0, 10.27630043, 0.0, 0.0, 0.0, 21.422700882]]}, "ctime": 21.041521680548065, "energy": -183.3438664, "forces": {"__ndarray__": [[49, 3], "float64", [0.0, -0.0, -0.281112, 0.0, 0.044122, -0.009249, 0.0, -0.0, 0.128256, 0.005844, 0.008893, 0.529978, -0.006982, 0.008756, -0.039674, -0.125937, -0.026122, -0.235528, 0.013127, 0.01034, 0.458756, 0.101806, -0.069518, -0.008576, 0.031821, 0.159743, -0.170102, 0.0, -0.045863, -0.28585, 0.0, -0.0, 0.045381, 0.0, -0.038175, -0.04662, 0.0, 0.0, -0.158756, 0.0, 0.050927, -0.085497, 0.0, -0.0, 0.078519, -0.005844, 0.008893, 0.529978, 0.006982, 0.008756, -0.039674, 0.125937, -0.026122, -0.235528, -0.013127, 0.01034, 0.458756, -0.101806, -0.069518, -0.008576, -0.031821, 0.159743, -0.170102, 0.0, -0.020077, -0.240594, 0.0, -0.0, -0.152299, 0.0, -0.031236, 0.016122, 0.0, -0.0, -0.088392, 0.0, -0.044122, -0.009249, 0.0, -0.0, -0.285889, 0.013127, -0.01034, 0.458756, 0.101806, 0.069518, -0.008576, 0.031821, -0.159743, -0.170102, 0.005844, -0.008893, 0.529978, -0.006982, -0.008756, -0.039674, -0.125937, 0.026122, -0.235528, 0.0, 0.045863, -0.28585, 0.0, 0.0, 0.069746, 0.0, 0.038175, -0.04662, 0.0, -0.0, -0.331694, 0.0, -0.050927, -0.085497, 0.0, -0.0, -0.316786, -0.013127, -0.01034, 0.458756, -0.101806, 0.069518, -0.008576, -0.031821, -0.159743, -0.170102, -0.005844, -0.008893, 0.529978, 0.006982, -0.008756, -0.039674, 0.125937, 0.026122, -0.235528, 0.0, 0.020077, -0.240594, 0.0, -0.0, 0.152897, 0.0, 0.031236, 0.016122, 0.0, 0.0, 0.30409]]}, "free_energy": -183.3438664, "key_value_pairs": {"adsorption_surface_energy": -164.302, "adsorption_atomic_energy": -3.124, "absorption_structural_energy": -183.344, "absorption_energy": -15.918, "layer_distance": 1.682, "delta_charge_bader": 0.623, "dipole_bader": 5.033, "delta_charge_hirf": 0.749, "dipole_hirf": 6.049, "index": "(110)", "absorped_atom": "N", "absorped_pos": "t"}, "magmom": 0.0065913, "mtime": 25.936849369025037, "numbers": {"__ndarray__": [[49], "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, 7]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[49, 3], "float64", [0.0, 0.0, 1.28451, 0.0, 2.53552, 3.87529, 0.0, 0.0, 6.29209, 1.8166, 1.28454, 0.0, 1.81405, 3.84757, 2.59083, 1.8695, 1.29271, 5.26976, 1.8166, 3.85361, 0.0, 1.81332, 1.29343, 2.59155, 1.77075, 3.83788, 5.19365, 0.0, 2.56908, 1.28451, 0.0, 0.0, 3.83333, 0.0, 2.53933, 6.37876, 3.6332, 0.0, 1.28451, 3.6332, 2.56881, 3.90823, 3.6332, 0.0, 6.40619, 5.4498, 1.28454, 0.0, 5.45235, 3.84757, 2.59083, 5.3969, 1.29271, 5.26976, 5.4498, 3.85361, 0.0, 5.45308, 1.29343, 2.59155, 5.49565, 3.83788, 5.19365, 3.6332, 2.56908, 1.28451, 3.6332, 0.0, 3.87883, 3.6332, 2.65282, 6.47859, 0.0, 5.13815, 1.28451, 0.0, 7.74078, 3.87529, 0.0, 5.13815, 6.44112, 1.8166, 6.42269, 0.0, 1.81332, 8.98287, 2.59155, 1.77075, 6.43842, 5.19365, 1.8166, 8.99176, 0.0, 1.81405, 6.42873, 2.59083, 1.8695, 8.98359, 5.26976, 0.0, 7.70723, 1.28451, 0.0, 5.13815, 3.86802, 0.0, 7.73697, 6.37876, 3.6332, 5.13815, 1.28451, 3.6332, 7.70749, 3.90823, 3.6332, 5.13815, 6.22229, 5.4498, 6.42269, 0.0, 5.45308, 8.98287, 2.59155, 5.49565, 6.43842, 5.19365, 5.4498, 8.99176, 0.0, 5.45235, 6.42873, 2.59083, 5.3969, 8.98359, 5.26976, 3.6332, 7.70723, 1.28451, 3.6332, 5.13815, 3.78235, 3.6332, 7.62348, 6.47859, 3.6332, 5.13815, 7.90383]]}, "stress": {"__ndarray__": [[6], "float64", [0.021831943835589396, 0.01906062016106034, 0.00830542639759383, -0.0, -0.0, -0.0]]}, "unique_id": "d11b650ac078f92599cf59cdbef0d019", "user": "hecc"}, "19": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.26639986, 0.0, 0.0, 0.0, 10.27630043, 0.0, 0.0, 0.0, 21.422700882]]}, "ctime": 21.041521681286138, "energy": -185.08740788, "forces": {"__ndarray__": [[49, 3], "float64", [-0.029323, 0.038991, -0.418825, 0.020623, -0.003053, -0.015947, 0.021314, 0.030318, -0.07979, 9e-05, -0.0, 0.523187, 0.000299, 0.011669, -0.004405, 0.002763, -0.0, -0.081919, -0.000282, -0.023394, 0.442525, 0.003939, -0.0, 0.01624, 0.00117, -0.037997, -0.012738, -0.029323, -0.038991, -0.418825, 0.020623, 0.003053, -0.015947, 0.021314, -0.030318, -0.07979, 0.014774, 0.038985, -0.417391, -0.017449, -0.007044, -0.012597, -0.016127, 0.032555, -0.077009, -0.000528, -0.0, 0.448103, -0.000827, 0.004755, 0.029119, 0.001759, 0.0, 0.022046, -0.000212, -0.040137, 0.615618, 0.001407, 0.0, 0.024209, 0.001449, -0.022789, -0.081928, 0.014774, -0.038985, -0.417391, -0.017449, 0.007044, -0.012597, -0.016127, -0.032555, -0.077009, 0.087646, -0.04401, -0.421908, 0.049723, 0.022928, -0.042033, -0.046685, -0.056367, 0.063225, 0.000119, -0.0, 0.591143, 0.000299, -0.011669, -0.004405, 0.005344, 0.0, -0.089659, -0.000282, 0.023394, 0.442525, 0.000723, -0.0, 0.030963, 0.00117, 0.037997, -0.012738, 0.087646, 0.04401, -0.421908, 0.049723, -0.022928, -0.042033, -0.046685, 0.056367, 0.063225, -0.099051, -0.042528, -0.417419, -0.041792, 0.019372, -0.03919, 0.053087, -0.046158, 0.062682, -0.000682, -0.0, 0.295353, -0.000827, -0.004755, 0.029119, -0.003758, -0.0, -0.104929, -0.000212, 0.040137, 0.615618, -0.00485, 0.0, 0.010146, 0.001449, 0.022789, -0.081928, -0.099051, 0.042528, -0.417419, -0.041792, -0.019372, -0.03919, 0.053087, 0.046158, 0.062682, -0.003001, -0.0, -0.028865]]}, "free_energy": -185.08740788, "key_value_pairs": {"adsorption_surface_energy": -164.302, "adsorption_atomic_energy": -3.124, "absorption_structural_energy": -185.087, "absorption_energy": -17.662, "layer_distance": 1.974, "delta_charge_bader": 1.111, "dipole_bader": 10.534, "delta_charge_hirf": 2.01, "dipole_hirf": 19.054, "index": "(110)", "absorped_atom": "N", "absorped_pos": "h"}, "magmom": 0.0001542, "mtime": 25.936849369357382, "numbers": {"__ndarray__": [[49], "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, 7]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[49, 3], "float64", [0.0, 0.0, 1.28451, 0.04151, 2.57002, 3.84574, 7.2354, 10.26681, 6.34198, 1.8166, 1.28454, 0.0, 1.81392, 3.84298, 2.5588, 1.8104, 1.28454, 5.23172, 1.8166, 3.85361, 0.0, 1.81334, 1.28454, 2.57683, 1.81008, 3.93443, 5.35938, 0.0, 2.56908, 1.28451, 0.04151, 10.27536, 3.84574, 7.2354, 2.57856, 6.34198, 3.6332, 0.0, 1.28451, 3.58339, 2.57019, 3.84433, 3.65085, 10.26655, 6.3399, 5.4498, 1.28454, 0.0, 5.44819, 3.86345, 2.55778, 5.44411, 1.28454, 5.17064, 5.4498, 3.85361, 0.0, 5.44762, 1.28454, 2.59292, 5.44445, 3.77253, 5.04897, 3.6332, 2.56908, 1.28451, 3.58339, 10.27518, 3.84433, 3.65085, 2.57883, 6.3399, 0.0, 5.13815, 1.28451, 0.07481, 7.72195, 3.86411, 6.96381, 5.15333, 6.43059, 1.8166, 6.42269, 0.0, 1.81392, 9.0024, 2.5588, 1.80964, 6.42269, 5.36265, 1.8166, 8.99176, 0.0, 1.81408, 6.42269, 2.56777, 1.81008, 8.91094, 5.35938, 0.0, 7.70723, 1.28451, 0.07481, 5.12342, 3.86411, 6.96381, 7.69205, 6.43059, 3.6332, 5.13815, 1.28451, 3.54936, 7.72249, 3.86378, 3.92195, 5.15213, 6.42958, 5.4498, 6.42269, 0.0, 5.44819, 8.98192, 2.55778, 5.4449, 6.42269, 4.84176, 5.4498, 8.99176, 0.0, 5.44939, 6.42269, 2.48025, 5.44445, 9.07285, 5.04897, 3.6332, 7.70723, 1.28451, 3.54936, 5.12289, 3.86378, 3.92195, 7.69324, 6.42958, 5.44246, 6.42269, 6.81559]]}, "stress": {"__ndarray__": [[6], "float64", [0.02127099444440976, 0.015036956404950183, 0.005596886063362036, -0.0, -0.00013326246134673345, -0.0]]}, "unique_id": "457f0c6f5eda2f9d228aa86de92aa40c", "user": "hecc"}, "20": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.26639986, 0.0, 0.0, 0.0, 10.27630043, 0.0, 0.0, 0.0, 21.422700882]]}, "ctime": 21.041521682067692, "energy": -182.1225061, "forces": {"__ndarray__": [[49, 3], "float64", [0.000638, 0.005621, -0.431915, 0.00789, -0.00737, 0.002113, 0.009928, 0.017556, -0.088809, -0.0, 0.0, 0.564195, -0.0, -0.001259, 0.011653, -0.0, 0.0, -0.084346, -0.0, -0.016145, 0.45031, -0.0, 0.0, 0.023564, -0.0, -0.022801, -0.013618, 0.000638, -0.005621, -0.431915, 0.00789, 0.00737, 0.002113, 0.009928, -0.017556, -0.088809, -0.000638, 0.005621, -0.431915, -0.00789, -0.00737, 0.002113, -0.009928, 0.017556, -0.088809, -0.0, 0.0, 0.48067, -0.0, -1.6e-05, 0.014068, -0.0, 0.0, -0.008669, -0.0, 0.013015, 0.576111, -0.0, -0.0, 0.019782, -0.0, -0.005818, -0.084881, -0.000638, -0.005621, -0.431915, -0.00789, 0.00737, 0.002113, -0.009928, -0.017556, -0.088809, 0.024645, -0.00949, -0.408815, 0.011651, 0.011244, -0.024387, -0.018057, -0.040016, 0.029179, -0.0, -0.0, 0.575439, -0.0, 0.001259, 0.011653, -0.0, -0.0, -0.07031, -0.0, 0.016145, 0.45031, -0.0, 0.0, 0.003832, -0.0, 0.022801, -0.013618, 0.024645, 0.00949, -0.408815, 0.011651, -0.011244, -0.024387, -0.018057, 0.040016, 0.029179, -0.024645, -0.00949, -0.408815, -0.011651, 0.011244, -0.024387, 0.018057, -0.040016, 0.029179, -0.0, 0.0, 0.403418, -0.0, 1.6e-05, 0.014068, -0.0, -0.0, -0.082319, -0.0, -0.013015, 0.576111, -0.0, -0.0, 0.002908, -0.0, 0.005818, -0.084881, -0.024645, 0.00949, -0.408815, -0.011651, -0.011244, -0.024387, 0.018057, 0.040016, 0.029179, -0.0, -0.0, -0.044914]]}, "free_energy": -182.1225061, "key_value_pairs": {"adsorption_surface_energy": -164.302, "adsorption_atomic_energy": -0.424, "absorption_structural_energy": -182.123, "absorption_energy": -17.397, "layer_distance": 2.379, "delta_charge_bader": 0.736, "dipole_bader": 8.409, "delta_charge_hirf": 0.729, "dipole_hirf": 8.329, "index": "(110)", "absorped_atom": "F", "absorped_pos": "f"}, "magmom": -3.8e-06, "mtime": 25.936849370010233, "numbers": {"__ndarray__": [[49], "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, 9]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[49, 3], "float64", [0.0, 0.0, 1.28451, 0.01953, 2.57105, 3.83565, 7.25314, 0.00446, 6.33491, 1.8166, 1.28454, 0.0, 1.8166, 3.85235, 2.57371, 1.8166, 1.28454, 5.19178, 1.8166, 3.85361, 0.0, 1.8166, 1.28454, 2.5747, 1.8166, 3.88675, 5.24731, 0.0, 2.56908, 1.28451, 0.01953, 10.27432, 3.83565, 7.25314, 2.56462, 6.33491, 3.6332, 0.0, 1.28451, 3.61367, 2.57105, 3.83565, 3.64646, 0.00446, 6.33491, 5.4498, 1.28454, 0.0, 5.4498, 3.85268, 2.5619, 5.4498, 1.28454, 5.16788, 5.4498, 3.85361, 0.0, 5.4498, 1.28454, 2.58494, 5.4498, 3.82605, 5.11933, 3.6332, 2.56908, 1.28451, 3.61367, 10.27432, 3.83565, 3.64646, 2.56462, 6.33491, 0.0, 5.13815, 1.28451, 0.02482, 7.70981, 3.84905, 7.19152, 5.12878, 6.37092, 1.8166, 6.42269, 0.0, 1.8166, 8.99302, 2.57371, 1.8166, 6.42269, 5.24836, 1.8166, 8.99176, 0.0, 1.8166, 6.42269, 2.57097, 1.8166, 8.95863, 5.24731, 0.0, 7.70723, 1.28451, 0.02482, 5.13557, 3.84905, 7.19152, 7.7166, 6.37092, 3.6332, 5.13815, 1.28451, 3.60838, 7.70981, 3.84905, 3.70808, 5.12878, 6.37092, 5.4498, 6.42269, 0.0, 5.4498, 8.99269, 2.5619, 5.4498, 6.42269, 5.01598, 5.4498, 8.99176, 0.0, 5.4498, 6.42269, 2.54092, 5.4498, 9.01932, 5.11933, 3.6332, 7.70723, 1.28451, 3.60838, 5.13557, 3.84905, 3.70808, 7.7166, 6.37092, 5.4498, 6.42269, 7.39504]]}, "stress": {"__ndarray__": [[6], "float64", [0.02010870061498778, 0.014762754426031878, 0.006136389629185133, -0.0, -0.0, -0.0]]}, "unique_id": "75065ae98986e896473dfa102f2478f0", "user": "hecc"}, "21": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.26639986, 0.0, 0.0, 0.0, 10.27630043, 0.0, 0.0, 0.0, 21.422700882]]}, "ctime": 21.041521682791387, "energy": -183.51597669, "forces": {"__ndarray__": [[49, 3], "float64", [-0.0, 0.054255, -0.40573, -0.0, 0.017294, 0.005113, -0.0, -0.008162, -0.074334, -0.019216, -0.0, 0.495873, -0.003207, 0.006365, 0.001379, 0.006223, -0.0, 0.021049, -0.00657, -0.035469, 0.466931, -0.004937, -0.0, -0.041974, -0.003094, 0.00323, -0.111769, -0.0, -0.054255, -0.40573, -0.0, -0.017294, 0.005113, -0.0, 0.008162, -0.074334, -0.0, 0.010227, -0.370591, -0.0, -0.002439, 0.009945, -0.0, -0.015966, -0.08351, 0.019216, -0.0, 0.495873, 0.003207, 0.006365, 0.001379, -0.006223, -0.0, 0.021049, 0.00657, -0.035469, 0.466931, 0.004937, -0.0, -0.041974, 0.003094, 0.00323, -0.111769, -0.0, -0.010227, -0.370591, -0.0, 0.002439, 0.009945, -0.0, 0.015966, -0.08351, -0.0, -0.043432, -0.245357, -0.0, -0.011103, 0.066323, -0.0, -0.066961, -0.080199, 0.005854, -0.0, 0.417135, -0.003207, -0.006365, 0.001379, -0.007524, -0.0, -0.138357, -0.00657, 0.035469, 0.466931, 0.001264, -0.0, -0.062544, -0.003094, -0.00323, -0.111769, -0.0, 0.043432, -0.245357, -0.0, 0.011103, 0.066323, -0.0, 0.066961, -0.080199, -0.0, -0.086147, -0.220604, -0.0, -0.01884, 0.055223, -0.0, -0.069344, -0.050121, -0.005854, -0.0, 0.417135, 0.003207, -0.006365, 0.001379, 0.007524, -0.0, -0.138357, 0.00657, 0.035469, 0.466931, -0.001264, -0.0, -0.062544, 0.003094, -0.00323, -0.111769, -0.0, 0.086147, -0.220604, -0.0, 0.01884, 0.055223, -0.0, 0.069344, -0.050121, -0.0, -0.0, -0.020843]]}, "free_energy": -183.51597669, "key_value_pairs": {"adsorption_surface_energy": -164.302, "adsorption_atomic_energy": -0.424, "absorption_structural_energy": -183.516, "absorption_energy": -18.791, "layer_distance": 1.457, "delta_charge_bader": 0.697, "dipole_bader": 4.877, "delta_charge_hirf": 0.651, "dipole_hirf": 4.555, "index": "(110)", "absorped_atom": "F", "absorped_pos": "b2"}, "magmom": 2.7e-06, "mtime": 25.936849370795436, "numbers": {"__ndarray__": [[49], "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, 9]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[49, 3], "float64", [0.0, 0.0, 1.28451, 0.0, 2.57268, 3.83272, 0.0, 10.27337, 6.33096, 1.8166, 1.28454, 0.0, 1.82265, 3.85151, 2.56802, 1.80751, 1.28454, 5.17245, 1.8166, 3.85361, 0.0, 1.8134, 1.28454, 2.57703, 1.8278, 3.85583, 5.17247, 0.0, 2.56908, 1.28451, 0.0, 10.2727, 3.83272, 0.0, 2.572, 6.33096, 3.6332, 0.0, 1.28451, 3.6332, 2.56419, 3.83359, 3.6332, 0.01424, 6.32519, 5.4498, 1.28454, 0.0, 5.44375, 3.85151, 2.56802, 5.45889, 1.28454, 5.17245, 5.4498, 3.85361, 0.0, 5.453, 1.28454, 2.57703, 5.4386, 3.85583, 5.17247, 3.6332, 2.56908, 1.28451, 3.6332, 0.00488, 3.83359, 3.6332, 2.55484, 6.32519, 0.0, 5.13815, 1.28451, 0.0, 7.7129, 3.82292, 0.0, 5.13758, 6.30912, 1.8166, 6.42269, 0.0, 1.82265, 8.99386, 2.56802, 1.81338, 6.42269, 5.13177, 1.8166, 8.99176, 0.0, 1.82664, 6.42269, 2.56263, 1.8278, 8.98954, 5.17247, 0.0, 7.70723, 1.28451, 0.0, 5.13248, 3.82292, 0.0, 7.70779, 6.30912, 3.6332, 5.13815, 1.28451, 3.6332, 7.71188, 3.87264, 3.6332, 5.10035, 6.43009, 5.4498, 6.42269, 0.0, 5.44375, 8.99386, 2.56802, 5.45302, 6.42269, 5.13177, 5.4498, 8.99176, 0.0, 5.43976, 6.42269, 2.56263, 5.4386, 8.98954, 5.17247, 3.6332, 7.70723, 1.28451, 3.6332, 5.13349, 3.87264, 3.6332, 7.74503, 6.43009, 3.6332, 6.42269, 7.8868]]}, "stress": {"__ndarray__": [[6], "float64", [0.02107887455200595, 0.014161765753809707, 0.00702314579673587, -0.0, -0.0, -0.0]]}, "unique_id": "2cdf2606c85d4e135e685b8fbd2e0838", "user": "hecc"}, "22": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.26639986, 0.0, 0.0, 0.0, 10.27630043, 0.0, 0.0, 0.0, 21.422700882]]}, "ctime": 21.0415216835383, "energy": -183.49278878, "forces": {"__ndarray__": [[49, 3], "float64", [-0.003201, -0.0, -0.342874, 0.022153, -0.012801, 0.005828, -0.00412, 0.0, -0.022116, 0.0, -0.001784, 0.470959, 0.0, 0.012039, -0.011418, 0.0, -0.040581, -0.069976, 0.0, 0.006462, 0.442205, 0.0, -0.013154, -0.04716, 0.0, 0.014525, -0.150246, 0.011601, -0.049123, -0.36822, 0.010683, 0.0, -0.012449, 0.002697, -0.104356, -0.072583, 0.003201, -0.0, -0.342874, -0.022153, -0.012801, 0.005828, 0.00412, -0.0, -0.022116, 0.0, 0.011632, 0.504908, 0.0, 0.013999, 0.011342, 0.0, -0.033658, -0.070997, 0.0, 0.016349, 0.408719, 0.0, -0.014562, -0.061267, 0.0, 0.050139, -0.087482, -0.011601, -0.049123, -0.36822, -0.010683, -0.0, -0.012449, -0.002697, -0.104356, -0.072583, 0.035715, 0.0, -0.114092, 0.022153, 0.012801, 0.005828, -0.040068, -0.0, -0.063297, 0.0, -0.006462, 0.442205, 0.0, 0.013154, -0.04716, 0.0, -0.014525, -0.150246, 0.0, 0.001784, 0.470959, 0.0, -0.012039, -0.011418, 0.0, 0.040581, -0.069976, 0.011601, 0.049123, -0.36822, 0.015525, 0.0, 0.091277, 0.002697, 0.104356, -0.072583, -0.035715, -0.0, -0.114092, -0.022153, 0.012801, 0.005828, 0.040068, 0.0, -0.063297, 0.0, -0.016349, 0.408719, 0.0, 0.014562, -0.061267, 0.0, -0.050139, -0.087482, 0.0, -0.011632, 0.504908, 0.0, -0.013999, 0.011342, 0.0, 0.033658, -0.070997, -0.011601, 0.049123, -0.36822, -0.015525, -0.0, 0.091277, -0.002697, 0.104356, -0.072583, 0.0, 0.0, -0.012168]]}, "free_energy": -183.49278878, "key_value_pairs": {"adsorption_surface_energy": -164.302, "adsorption_atomic_energy": -0.424, "absorption_structural_energy": -183.493, "absorption_energy": -18.767, "layer_distance": 1.193, "delta_charge_bader": 0.695, "dipole_bader": 3.985, "delta_charge_hirf": 0.578, "dipole_hirf": 3.313, "index": "(110)", "absorped_atom": "F", "absorped_pos": "b1"}, "magmom": 4.7e-05, "mtime": 25.936849371645415, "numbers": {"__ndarray__": [[49], "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, 9]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[49, 3], "float64", [0.0, 0.0, 1.28451, 0.02776, 2.57618, 3.83113, 0.00263, 0.0, 6.33554, 1.8166, 1.28454, 0.0, 1.8166, 3.86215, 2.57566, 1.8166, 1.28944, 5.18055, 1.8166, 3.85361, 0.0, 1.8166, 1.28478, 2.56913, 1.8166, 3.89833, 5.27818, 0.0, 2.56908, 1.28451, 0.00862, 0.0, 3.8255, 7.25421, 2.54595, 6.3158, 3.6332, 0.0, 1.28451, 3.60544, 2.57618, 3.83113, 3.63057, 0.0, 6.33554, 5.4498, 1.28454, 0.0, 5.4498, 3.85887, 2.54621, 5.4498, 1.26705, 5.15682, 5.4498, 3.85361, 0.0, 5.4498, 1.28865, 2.5745, 5.4498, 3.80281, 5.05902, 3.6332, 2.56908, 1.28451, 3.62458, 0.0, 3.8255, 3.64539, 2.54595, 6.3158, 0.0, 5.13815, 1.28451, 0.02776, 7.70012, 3.83113, 7.10608, 5.13815, 6.43542, 1.8166, 6.42269, 0.0, 1.8166, 8.99152, 2.56913, 1.8166, 6.37797, 5.27818, 1.8166, 8.99176, 0.0, 1.8166, 6.41415, 2.57566, 1.8166, 8.98686, 5.18055, 0.0, 7.70723, 1.28451, 0.01965, 5.13815, 3.87982, 7.25421, 7.73035, 6.3158, 3.6332, 5.13815, 1.28451, 3.60544, 7.70012, 3.83113, 3.79352, 5.13815, 6.43542, 5.4498, 6.42269, 0.0, 5.4498, 8.98765, 2.5745, 5.4498, 6.47349, 5.05902, 5.4498, 8.99176, 0.0, 5.4498, 6.41743, 2.54621, 5.4498, 9.00925, 5.15682, 3.6332, 7.70723, 1.28451, 3.61355, 5.13815, 3.87982, 3.64539, 7.73035, 6.3158, 5.4498, 5.13815, 7.62886]]}, "stress": {"__ndarray__": [[6], "float64", [0.02156128703385459, 0.016030567208736045, 0.00679266558924438, -0.0, -0.0, -0.0]]}, "unique_id": "76030edc9576046407e00bbc92e1fa60", "user": "hecc"}, "23": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.26639986, 0.0, 0.0, 0.0, 10.27630043, 0.0, 0.0, 0.0, 21.422700882]]}, "ctime": 21.04152168427478, "energy": -183.21385122, "forces": {"__ndarray__": [[49, 3], "float64", [0.0, 0.0, -0.371155, 0.0, -0.004745, 0.002185, 0.0, 0.0, -0.012486, -0.027311, -0.015391, 0.488663, -0.002522, 0.013525, 0.009391, -0.002323, -0.03733, -0.076598, 0.006301, 0.019336, 0.411615, -0.005552, -0.013383, -0.049773, 0.005401, 0.043949, -0.118488, 0.0, -0.065316, -0.365085, 0.0, 0.0, -0.018862, 0.0, -0.090388, -0.057803, 0.0, 0.0, -0.311035, 0.0, -0.016089, -0.003693, 0.0, 0.0, -0.021731, 0.027311, -0.015391, 0.488663, 0.002522, 0.013525, 0.009391, 0.002323, -0.03733, -0.076598, -0.006301, 0.019336, 0.411615, 0.005552, -0.013383, -0.049773, -0.005401, 0.043949, -0.118488, 0.0, -0.057045, -0.341877, 0.0, 0.0, -0.015904, 0.0, -0.10104, -0.054121, 0.0, 0.0, -0.185849, 0.0, 0.004745, 0.002185, 0.0, 0.0, -0.068214, 0.006301, -0.019336, 0.411615, -0.005552, 0.013383, -0.049773, 0.005401, -0.043949, -0.118488, -0.027311, 0.015391, 0.488663, -0.002522, -0.013525, 0.009391, -0.002323, 0.03733, -0.076598, 0.0, 0.065316, -0.365085, 0.0, 0.0, 0.082884, 0.0, 0.090388, -0.057803, 0.0, 0.0, -0.132103, 0.0, 0.016089, -0.003693, 0.0, 0.0, -0.052611, -0.006301, -0.019336, 0.411615, 0.005552, 0.013383, -0.049773, -0.005401, -0.043949, -0.118488, 0.027311, 0.015391, 0.488663, 0.002522, -0.013525, 0.009391, 0.002323, 0.03733, -0.076598, 0.0, 0.057045, -0.341877, 0.0, 0.0, 0.089517, 0.0, 0.10104, -0.054121, 0.0, 0.0, -0.000904]]}, "free_energy": -183.21385122, "key_value_pairs": {"adsorption_surface_energy": -164.302, "adsorption_atomic_energy": -0.424, "absorption_structural_energy": -183.214, "absorption_energy": -18.489, "layer_distance": 1.825, "delta_charge_bader": 0.637, "dipole_bader": 5.585, "delta_charge_hirf": 0.637, "dipole_hirf": 5.583, "index": "(110)", "absorped_atom": "F", "absorped_pos": "t"}, "magmom": -0.0003835, "mtime": 25.93684937241464, "numbers": {"__ndarray__": [[49], "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, 9]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[49, 3], "float64", [0.0, 0.0, 1.28451, 0.0, 2.56572, 3.82914, 0.0, 0.0, 6.34163, 1.8166, 1.28454, 0.0, 1.82225, 3.85309, 2.56018, 1.81665, 1.28176, 5.18071, 1.8166, 3.85361, 0.0, 1.81936, 1.28312, 2.5764, 1.81638, 3.8501, 5.1496, 0.0, 2.56908, 1.28451, 0.0, 0.0, 3.83332, 0.0, 2.56681, 6.32576, 3.6332, 0.0, 1.28451, 3.6332, 2.57043, 3.84568, 3.6332, 0.0, 6.34718, 5.4498, 1.28454, 0.0, 5.44415, 3.85309, 2.56018, 5.44975, 1.28176, 5.18071, 5.4498, 3.85361, 0.0, 5.44704, 1.28312, 2.5764, 5.45002, 3.8501, 5.1496, 3.6332, 2.56908, 1.28451, 3.6332, 0.0, 3.83927, 3.6332, 2.55449, 6.34436, 0.0, 5.13815, 1.28451, 0.0, 7.71058, 3.82914, 0.0, 5.13815, 6.31535, 1.8166, 6.42269, 0.0, 1.81936, 8.99318, 2.5764, 1.81638, 6.4262, 5.1496, 1.8166, 8.99176, 0.0, 1.82225, 6.42321, 2.56018, 1.81665, 8.99454, 5.18071, 0.0, 7.70723, 1.28451, 0.0, 5.13815, 3.82524, 0.0, 7.7095, 6.32576, 3.6332, 5.13815, 1.28451, 3.6332, 7.70587, 3.84568, 3.6332, 5.13815, 6.39749, 5.4498, 6.42269, 0.0, 5.44704, 8.99318, 2.5764, 5.45002, 6.4262, 5.1496, 5.4498, 8.99176, 0.0, 5.44415, 6.42321, 2.56018, 5.44975, 8.99454, 5.18071, 3.6332, 7.70723, 1.28451, 3.6332, 5.13815, 3.87868, 3.6332, 7.72181, 6.34436, 3.6332, 5.13815, 8.22254]]}, "stress": {"__ndarray__": [[6], "float64", [0.020815495349911926, 0.01666388689823029, 0.0066264229936764795, -0.0, -0.0, -0.0]]}, "unique_id": "e8ff6bd3266d1099cbcd2a34a5ee664b", "user": "hecc"}, "24": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.26639986, 0.0, 0.0, 0.0, 10.27630043, 0.0, 0.0, 0.0, 21.422700882]]}, "ctime": 21.04152168501172, "energy": -184.19758644, "forces": {"__ndarray__": [[49, 3], "float64", [-0.016621, 0.020557, -0.414162, 0.013507, -0.00886, -0.001485, 0.013332, 0.020607, -0.089391, 0.0, -0.0, 0.555875, 0.0, 0.012637, 0.003175, -0.0, 0.0, -0.09164, -0.0, -0.018315, 0.439294, 0.0, -0.0, 0.014266, 0.0, -0.029382, -0.011042, -0.016621, -0.020557, -0.414162, 0.013507, 0.00886, -0.001485, 0.013332, -0.020607, -0.089391, 0.016621, 0.020557, -0.414162, -0.013507, -0.00886, -0.001485, -0.013332, 0.020607, -0.089391, 0.0, 0.0, 0.457025, 0.0, -0.002411, 0.015965, -0.0, 0.0, 0.014651, -0.0, -0.015239, 0.594931, -0.0, 0.0, 0.027511, -0.0, -0.019306, -0.08576, 0.016621, -0.020557, -0.414162, -0.013507, 0.00886, -0.001485, -0.013332, -0.020607, -0.089391, 0.059917, -0.029341, -0.418386, 0.026285, 0.009353, -0.026065, -0.042359, -0.047078, 0.041524, -0.0, -0.0, 0.586932, 0.0, -0.012637, 0.003175, 0.0, 0.0, -0.078208, 0.0, 0.018315, 0.439294, -0.0, -0.0, 0.009611, 0.0, 0.029382, -0.011042, 0.059917, 0.029341, -0.418386, 0.026285, -0.009353, -0.026065, -0.042359, 0.047078, 0.041524, -0.059917, -0.029341, -0.418386, -0.026285, 0.009353, -0.026065, 0.042359, -0.047078, 0.041524, -0.0, 0.0, 0.378232, -0.0, 0.002411, 0.015965, 0.0, -0.0, -0.113117, 0.0, 0.015239, 0.594931, -0.0, -0.0, 0.020579, 0.0, 0.019306, -0.08576, -0.059917, 0.029341, -0.418386, -0.026285, -0.009353, -0.026065, 0.042359, 0.047078, 0.041524, 0.0, -0.0, -0.062985]]}, "free_energy": -184.19758644, "key_value_pairs": {"adsorption_surface_energy": -164.302, "adsorption_atomic_energy": -1.532, "absorption_structural_energy": -184.198, "absorption_energy": -18.364, "layer_distance": 2.048, "delta_charge_bader": 1.008, "dipole_bader": 9.915, "delta_charge_hirf": 1.288, "dipole_hirf": 12.667, "index": "(110)", "absorped_atom": "O", "absorped_pos": "f"}, "magmom": -4.96e-05, "mtime": 25.936849373217132, "numbers": {"__ndarray__": [[49], "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, 8]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[49, 3], "float64", [0.0, 0.0, 1.28451, 0.03988, 2.57413, 3.842, 7.2427, 10.27521, 6.33588, 1.8166, 1.28454, 0.0, 1.8166, 3.84696, 2.56214, 1.8166, 1.28454, 5.21677, 1.8166, 3.85361, 0.0, 1.8166, 1.28454, 2.57828, 1.8166, 3.92707, 5.33516, 0.0, 2.56908, 1.28451, 0.03988, 10.27124, 3.842, 7.2427, 2.57016, 6.33588, 3.6332, 0.0, 1.28451, 3.59332, 2.57413, 3.842, 3.6569, 10.27521, 6.33588, 5.4498, 1.28454, 0.0, 5.4498, 3.85812, 2.55836, 5.4498, 1.28454, 5.1642, 5.4498, 3.85361, 0.0, 5.4498, 1.28454, 2.59152, 5.4498, 3.79321, 5.06613, 3.6332, 2.56908, 1.28451, 3.59332, 10.27124, 3.842, 3.6569, 2.57016, 6.33588, 0.0, 5.13815, 1.28451, 0.06122, 7.71656, 3.85617, 7.06268, 5.13631, 6.40602, 1.8166, 6.42269, 0.0, 1.8166, 8.99842, 2.56214, 1.8166, 6.42269, 5.31962, 1.8166, 8.99176, 0.0, 1.8166, 6.42269, 2.56477, 1.8166, 8.9183, 5.33516, 0.0, 7.70723, 1.28451, 0.06122, 5.12882, 3.85617, 7.06268, 7.70907, 6.40602, 3.6332, 5.13815, 1.28451, 3.57198, 7.71656, 3.85617, 3.83692, 5.13631, 6.40602, 5.4498, 6.42269, 0.0, 5.4498, 8.98725, 2.55836, 5.4498, 6.42269, 4.9096, 5.4498, 8.99176, 0.0, 5.4498, 6.42269, 2.51617, 5.4498, 9.05216, 5.06613, 3.6332, 7.70723, 1.28451, 3.57198, 5.12882, 3.85617, 3.83692, 7.70907, 6.40602, 5.4498, 6.42269, 6.95741]]}, "stress": {"__ndarray__": [[6], "float64", [0.020850697461381906, 0.015056835611516122, 0.006073144417212557, -0.0, -0.0, -0.0]]}, "unique_id": "ee3d7cec96f36cad686cf8632055b3b8", "user": "hecc"}, "25": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [7.26639986, 0.0, 0.0, 0.0, 10.27630043, 0.0, 0.0, 0.0, 21.422700882]]}, "ctime": 21.041521685737493, "energy": -184.79946275, "forces": {"__ndarray__": [[49, 3], "float64", [-0.0, 0.030475, -0.386107, -0.0, 0.03643, 0.016977, -0.0, -0.015003, -0.076334, 0.008034, -0.0, 0.498784, -0.006714, 0.007102, -0.010081, 0.00727, 0.0, 0.022132, -0.00492, -0.023899, 0.449667, -0.002795, 0.0, -0.038521, 0.002208, 0.007581, -0.101665, -0.0, -0.030475, -0.386107, -0.0, -0.03643, 0.016977, -0.0, 0.015003, -0.076334, -0.0, -0.006336, -0.367193, -0.0, 0.018685, 0.011628, -0.0, -0.016415, -0.09167, -0.008034, 0.0, 0.498784, 0.006714, 0.007102, -0.010081, -0.00727, 0.0, 0.022132, 0.00492, -0.023899, 0.449667, 0.002795, -0.0, -0.038521, -0.002208, 0.007581, -0.101665, -0.0, 0.006336, -0.367193, -0.0, -0.018685, 0.011628, -0.0, 0.016415, -0.09167, -0.0, -0.053345, -0.244737, -0.0, -0.010812, 0.065098, -0.0, -0.062714, -0.068261, 0.006661, -0.0, 0.433046, -0.006714, -0.007102, -0.010081, -0.011054, 0.0, -0.132574, -0.00492, 0.023899, 0.449667, 0.004977, -0.0, -0.05161, 0.002208, -0.007581, -0.101665, -0.0, 0.053345, -0.244737, -0.0, 0.010812, 0.065098, -0.0, 0.062714, -0.068261, -0.0, -0.07153, -0.253687, -0.0, -0.012292, 0.046106, -0.0, -0.029215, -0.032608, -0.006661, 0.0, 0.433046, 0.006714, -0.007102, -0.010081, 0.011054, 0.0, -0.132574, 0.00492, 0.023899, 0.449667, -0.004977, 0.0, -0.05161, -0.002208, -0.007581, -0.101665, -0.0, 0.07153, -0.253687, -0.0, 0.012292, 0.046106, -0.0, 0.029215, -0.032608, -0.0, 0.0, -0.052623]]}, "free_energy": -184.79946275, "key_value_pairs": {"adsorption_surface_energy": -164.302, "adsorption_atomic_energy": -1.532, "absorption_structural_energy": -184.799, "absorption_energy": -18.966, "layer_distance": 1.177, "delta_charge_bader": 0.864, "dipole_bader": 4.885, "delta_charge_hirf": 0.95, "dipole_hirf": 5.37, "index": "(110)", "absorped_atom": "O", "absorped_pos": "b2"}, "magmom": 5.98e-05, "mtime": 25.936849374276346, "numbers": {"__ndarray__": [[49], "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, 8]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[49, 3], "float64", [0.0, 0.0, 1.28451, 0.0, 2.57216, 3.82804, 0.0, 10.27435, 6.32855, 1.8166, 1.28454, 0.0, 1.82131, 3.85701, 2.56509, 1.8029, 1.28454, 5.16652, 1.8166, 3.85361, 0.0, 1.81742, 1.28454, 2.57236, 1.82318, 3.84791, 5.16467, 0.0, 2.56908, 1.28451, 0.0, 10.27322, 3.82804, 0.0, 2.57103, 6.32855, 3.6332, 0.0, 1.28451, 3.6332, 2.56962, 3.8323, 3.6332, 0.02203, 6.31213, 5.4498, 1.28454, 0.0, 5.44509, 3.85701, 2.56509, 5.4635, 1.28454, 5.16652, 5.4498, 3.85361, 0.0, 5.44898, 1.28454, 2.57236, 5.44322, 3.84791, 5.16467, 3.6332, 2.56908, 1.28451, 3.6332, 10.27575, 3.8323, 3.6332, 2.54705, 6.31213, 0.0, 5.13815, 1.28451, 0.0, 7.7081, 3.83246, 0.0, 5.13422, 6.31656, 1.8166, 6.42269, 0.0, 1.82131, 8.98836, 2.56509, 1.8169, 6.42269, 5.15114, 1.8166, 8.99176, 0.0, 1.82768, 6.42269, 2.56962, 1.82318, 8.99746, 5.16467, 0.0, 7.70723, 1.28451, 0.0, 5.13727, 3.83246, 0.0, 7.71116, 6.31656, 3.6332, 5.13815, 1.28451, 3.6332, 7.71306, 3.86672, 3.6332, 5.05066, 6.45237, 5.4498, 6.42269, 0.0, 5.44509, 8.98836, 2.56509, 5.4495, 6.42269, 5.15114, 5.4498, 8.99176, 0.0, 5.43872, 6.42269, 2.56962, 5.44322, 8.99746, 5.16467, 3.6332, 7.70723, 1.28451, 3.6332, 5.13232, 3.86672, 3.6332, 7.79472, 6.45237, 3.6332, 6.42269, 7.62942]]}, "stress": {"__ndarray__": [[6], "float64", [0.020951965946949366, 0.013301960422664533, 0.006926059122282756, -0.0, -0.0, -0.0]]}, "unique_id": "3d4c4e1d9eb00d31063a9ecd511758c2", "user": "hecc"}, "ids": [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25], "nextid": 26}