{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [20.0, 0.0, 0.0, 0.0, 20.0, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 20.63615573352189, "energy": -612.21036952, "forces": {"__ndarray__": [[84, 3], "float64", [6.8e-05, -0.002713, 0.002072, -0.00305, -0.001037, -0.002241, 0.002997, 0.001575, -0.000409, -0.001445, 0.005461, -0.000846, -0.003065, -0.000702, 0.000382, -0.00305, 0.001037, -0.002241, -0.003001, -0.002006, -0.001587, 0.001445, 0.005461, 0.000846, 6.8e-05, 0.002713, 0.002072, 0.003001, -0.002006, 0.001587, 0.003065, -0.000702, -0.000382, 0.002997, -0.001575, -0.000409, -0.003001, 0.002006, -0.001587, -0.002997, 0.001575, 0.000409, -0.003065, 0.000702, 0.000382, 0.003001, 0.002006, 0.001587, -6.8e-05, -0.002713, -0.002072, -0.001445, -0.005461, -0.000846, 0.003065, 0.000702, -0.000382, 0.00305, -0.001037, 0.002241, 0.001445, -0.005461, 0.000846, -0.002997, -0.001575, 0.000409, -6.8e-05, 0.002713, -0.002072, 0.00305, 0.001037, 0.002241, -0.003101, 0.002651, 0.004352, -0.002431, 0.003085, -0.003416, 7e-06, 0.0005, -0.000773, -0.001966, 0.006183, 0.000436, 0.00012, -0.001333, -0.000232, 0.000252, -0.005193, -0.001888, -0.002788, -0.001114, -0.000185, -0.00035, 0.000256, 0.001529, 0.001365, 0.003349, 0.006666, -0.000636, 0.0, -0.003009, -0.001973, 0.001857, 0.002603, -0.002431, -0.003085, -0.003416, -0.001997, 0.001295, -0.003385, 0.001394, -0.000441, -0.007011, 7e-06, -0.0005, -0.000773, 0.004804, -0.0, 0.004303, -0.001973, -0.001857, 0.002603, -0.003527, -0.001121, -0.001929, 0.001997, 0.001295, 0.003385, 0.002788, -0.001114, 0.000185, 0.000252, 0.005193, -0.001888, -0.00626, 0.004988, -0.004481, 0.00035, 0.000256, -0.001529, -0.003101, -0.002651, 0.004352, 0.00626, 0.004988, 0.004481, -0.00012, -0.001333, 0.000232, -0.001365, 0.003349, -0.006666, -0.003527, 0.001121, -0.001929, 0.001394, 0.000441, -0.007011, -0.001966, -0.006183, 0.000436, 0.003527, -0.001121, 0.001929, -0.001394, -0.000441, 0.007011, -0.00626, -0.004988, -0.004481, 0.001966, 0.006183, -0.000436, 0.001365, -0.003349, 0.006666, 0.00012, 0.001333, -0.000232, 0.00626, -0.004988, 0.004481, 0.003101, 0.002651, -0.004352, -0.00035, -0.000256, 0.001529, 0.003527, 0.001121, 0.001929, -0.000252, -0.005193, 0.001888, -0.004804, 0.0, -0.004303, -0.002788, 0.001114, -0.000185, 0.001973, 0.001857, -0.002603, -0.001997, -0.001295, -0.003385, -0.001394, 0.000441, 0.007011, -7e-06, 0.0005, 0.000773, 0.001997, -0.001295, 0.003385, -0.001365, -0.003349, -0.006666, 0.002431, 0.003085, 0.003416, 0.001973, -0.001857, -0.002603, 0.00035, -0.000256, -0.001529, 0.000636, 0.0, 0.003009, 0.002788, 0.001114, 0.000185, -7e-06, -0.0005, 0.000773, -0.000252, 0.005193, 0.001888, -0.00012, 0.001333, 0.000232, 0.001966, -0.006183, -0.000436, 0.003101, -0.002651, -0.004352, 0.002431, -0.003085, 0.003416]]}, "free_energy": -612.38993761, "key_value_pairs": {"perms_num": 24}, "mtime": 25.5850349160823, "numbers": {"__ndarray__": [[84], "int32", [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[84, 3], "float64", [7.0941, 13.22406, 12.47501, 5.21458, 11.16945, 10.83075, 6.64347, 13.63417, 9.30038, 7.87305, 13.63375, 7.30976, 9.08392, 13.22402, 13.70558, 5.21458, 8.83055, 10.83075, 8.60439, 11.16971, 5.34738, 12.12695, 13.63375, 12.69024, 7.0941, 6.77594, 12.47501, 11.39561, 11.16971, 14.65262, 10.91608, 13.22402, 6.29442, 6.64347, 6.36583, 9.30038, 8.60439, 8.83029, 5.34738, 13.35653, 13.63417, 10.69962, 9.08392, 6.77598, 13.70558, 11.39561, 8.83029, 14.65262, 12.9059, 13.22406, 7.52499, 7.87305, 6.36625, 7.30976, 10.91608, 6.77598, 6.29442, 14.78542, 11.16945, 9.16925, 12.12695, 6.36625, 12.69024, 13.35653, 6.36583, 10.69962, 12.9059, 6.77594, 7.52499, 14.78542, 8.83055, 9.16925, 7.81164, 12.52502, 12.0019, 6.24542, 10.80846, 10.64588, 7.21069, 11.16586, 11.77035, 7.42744, 12.85365, 9.35986, 8.25118, 12.97314, 10.61286, 6.85703, 11.44172, 9.42674, 9.62376, 13.13715, 10.60905, 8.27715, 12.85375, 7.98445, 9.18674, 12.52492, 12.85235, 7.74085, 10.0, 12.29137, 7.33151, 10.71598, 8.34983, 6.24542, 9.19154, 10.64588, 10.23386, 12.97301, 11.83899, 8.0842, 11.44147, 7.44475, 7.21069, 8.83414, 11.77035, 8.95807, 10.0, 13.04556, 7.33151, 9.28402, 8.34983, 9.66168, 11.16568, 13.28799, 9.76614, 12.97301, 8.16101, 10.37624, 13.13715, 9.39095, 6.85703, 8.55828, 9.42674, 8.90056, 10.80832, 6.35181, 11.72285, 12.85375, 12.01555, 7.81164, 7.47498, 12.0019, 11.09944, 10.80832, 13.64819, 11.74882, 12.97314, 9.38714, 10.81326, 12.52492, 7.14765, 9.66168, 8.83432, 13.28799, 8.0842, 8.55853, 7.44475, 7.42744, 7.14635, 9.35986, 10.33832, 11.16568, 6.71201, 11.9158, 11.44147, 12.55525, 8.90056, 9.19168, 6.35181, 12.57256, 12.85365, 10.64014, 9.18674, 7.47508, 12.85235, 8.25118, 7.02686, 10.61286, 11.09944, 9.19168, 13.64819, 12.18836, 12.52502, 7.9981, 8.27715, 7.14625, 7.98445, 10.33832, 8.83432, 6.71201, 13.14297, 11.44172, 10.57326, 11.04193, 10.0, 6.95444, 9.62376, 6.86285, 10.60905, 12.66849, 10.71598, 11.65017, 10.23386, 7.02699, 11.83899, 11.9158, 8.55853, 12.55525, 12.78931, 11.16586, 8.22965, 9.76614, 7.02699, 8.16101, 10.81326, 7.47508, 7.14765, 13.75458, 10.80846, 9.35412, 12.66849, 9.28402, 11.65017, 11.72285, 7.14625, 12.01555, 12.25915, 10.0, 7.70863, 10.37624, 6.86285, 9.39095, 12.78931, 8.83414, 8.22965, 13.14297, 8.55828, 10.57326, 11.74882, 7.02686, 9.38714, 12.57256, 7.14635, 10.64014, 12.18836, 7.47498, 7.9981, 13.75458, 9.19154, 9.35412]]}, "stress": {"__ndarray__": [[6], "float64", [8.139552051064357e-05, 9.221829733492513e-05, 7.193339267580456e-05, -0.0, 1.9947863166322896e-05, -0.0]]}, "unique_id": "6c6fb6c7e66c10e3f496ff589de39c5c", "user": "mse-gucc"}, "ids": [1], "nextid": 2}