{"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": 20.635549616075895, "energy": -664.12880115, "forces": {"__ndarray__": [[96, 3], "float64", [-0.003754, 0.006051, 0.001478, 0.001931, 0.001795, 0.002507, -0.000281, 0.001612, 0.000456, -0.002454, -0.000771, -9.6e-05, -0.003882, 0.0, 0.000319, -0.003494, 0.000399, -0.000756, -0.00413, -0.00012, -0.002, -0.00263, 0.0, 0.00472, -0.003494, -0.000399, -0.000756, 0.002281, -0.001633, 0.000604, -0.000281, -0.001612, 0.000456, -0.003078, -0.000256, -0.00258, 0.002454, -0.000771, 9.6e-05, 0.003078, -0.000256, 0.00258, -0.001931, 0.001795, -0.002507, 0.002281, 0.001633, 0.000604, -0.00413, 0.00012, -0.002, -0.003754, -0.006051, 0.001478, -0.002281, -0.001633, -0.000604, 0.00413, -0.00012, 0.002, -0.003078, 0.000256, -0.00258, 0.003754, 0.006051, -0.001478, 0.001931, -0.001795, 0.002507, 0.003078, 0.000256, 0.00258, -0.002454, 0.000771, -9.6e-05, -0.002281, 0.001633, -0.000604, 0.000281, 0.001612, -0.000456, 0.00263, 0.0, -0.00472, 0.003494, 0.000399, 0.000756, 0.00413, 0.00012, 0.002, 0.003494, -0.000399, 0.000756, 0.002454, 0.000771, 9.6e-05, 0.003882, 0.0, -0.000319, 0.000281, -0.001612, -0.000456, -0.001931, -0.001795, -0.002507, 0.003754, -0.006051, -0.001478, -0.000301, 0.002595, -0.000241, -0.001437, 0.002624, -8.1e-05, 8.1e-05, -0.002824, 0.001863, -0.002094, 0.004359, 0.001577, -0.003357, 0.00237, -0.003663, -0.005564, -0.003986, -0.002656, 5.8e-05, 0.000146, -0.002221, -1.7e-05, -0.000421, -0.006729, 0.001797, -8.9e-05, 0.000173, 0.007301, 0.0, 0.001836, 0.001227, -0.002847, 0.005985, -0.001437, -0.002624, -8.1e-05, 0.003181, 0.000674, 0.000595, -0.00162, -0.001604, 0.003213, 8.1e-05, 0.002824, 0.001863, -0.002386, 0.0, 0.002149, 0.001227, 0.002847, 0.005985, 0.007221, 0.001067, 0.002274, -0.003181, 0.000674, -0.000595, -5.8e-05, 0.000146, 0.002221, -0.005564, 0.003986, -0.002656, 0.002664, 0.000504, 0.002938, 1.7e-05, -0.000421, 0.006729, -0.000301, -0.002595, -0.000241, -0.002664, 0.000504, -0.002938, 0.003357, 0.00237, 0.003663, -0.001797, -8.9e-05, -0.000173, 0.007221, -0.001067, 0.002274, -0.00162, 0.001604, 0.003213, -0.002094, -0.004359, 0.001577, -0.007221, 0.001067, -0.002274, 0.00162, -0.001604, -0.003213, 0.002664, -0.000504, 0.002938, 0.002094, 0.004359, -0.001577, 0.001797, 8.9e-05, 0.000173, -0.003357, -0.00237, -0.003663, -0.002664, -0.000504, -0.002938, 0.000301, 0.002595, 0.000241, -1.7e-05, 0.000421, -0.006729, -0.007221, -0.001067, -0.002274, 0.005564, -0.003986, 0.002656, 0.002386, 0.0, -0.002149, 5.8e-05, -0.000146, -0.002221, -0.001227, -0.002847, -0.005985, 0.003181, -0.000674, 0.000595, 0.00162, 0.001604, -0.003213, -8.1e-05, -0.002824, -0.001863, -0.003181, -0.000674, -0.000595, -0.001797, 8.9e-05, -0.000173, 0.001437, 0.002624, 8.1e-05, -0.001227, 0.002847, -0.005985, 1.7e-05, 0.000421, 0.006729, -0.007301, 0.0, -0.001836, -5.8e-05, -0.000146, 0.002221, -8.1e-05, 0.002824, -0.001863, 0.005564, 0.003986, 0.002656, 0.003357, -0.00237, 0.003663, 0.002094, -0.004359, -0.001577, 0.000301, -0.002595, 0.000241, 0.001437, -0.002624, 8.1e-05]]}, "free_energy": -664.12881144, "key_value_pairs": {"perms_num": 12}, "mtime": 25.143502095050593, "numbers": {"__ndarray__": [[96], "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, 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__": [[96, 3], "float64", [6.68563, 13.66704, 9.15072, 7.72753, 14.17118, 10.99249, 5.47635, 11.87879, 9.34937, 7.99495, 13.70862, 7.42422, 6.53194, 10.0, 13.39461, 5.78482, 11.02184, 7.41412, 7.20372, 12.05027, 6.3316, 8.26672, 10.0, 14.70681, 5.78482, 8.97816, 7.41412, 9.41819, 11.82992, 14.55313, 5.47635, 8.12121, 9.34937, 8.60847, 11.02928, 5.25882, 12.00505, 13.70862, 12.57578, 11.39153, 11.02928, 14.74118, 12.27247, 14.17118, 9.00751, 9.41819, 8.17008, 14.55313, 7.20372, 7.94973, 6.3316, 6.68563, 6.33296, 9.15072, 10.58181, 11.82992, 5.44687, 12.79628, 12.05027, 13.6684, 8.60847, 8.97072, 5.25882, 13.31437, 13.66704, 10.84928, 7.72753, 5.82882, 10.99249, 11.39153, 8.97072, 14.74118, 7.99495, 6.29138, 7.42422, 10.58181, 8.17008, 5.44687, 14.52365, 11.87879, 10.65063, 11.73328, 10.0, 5.29319, 14.21518, 11.02184, 12.58588, 12.79628, 7.94973, 13.6684, 14.21518, 8.97816, 12.58588, 12.00505, 6.29138, 12.57578, 13.46806, 10.0, 6.60539, 14.52365, 8.12121, 10.65063, 12.27247, 5.82882, 9.00751, 13.31437, 6.33296, 10.84928, 8.06918, 12.2351, 11.78707, 6.7043, 10.68408, 10.53124, 7.27189, 11.15024, 11.77408, 7.39964, 12.84834, 9.30722, 8.15211, 13.21191, 10.63685, 6.52711, 11.53799, 9.32856, 9.65259, 13.38456, 10.57656, 8.27064, 12.80437, 7.99603, 9.31943, 12.20577, 12.50842, 7.42701, 10.0, 12.74215, 6.71242, 10.78947, 7.95237, 6.7043, 9.31592, 10.53124, 10.26131, 12.88947, 11.78842, 7.80086, 11.57849, 7.12219, 7.27189, 8.84976, 11.77408, 8.67929, 10.0, 13.68973, 6.71242, 9.21053, 7.95237, 9.61154, 11.26699, 13.62228, 9.73869, 12.88947, 8.21158, 10.34741, 13.38456, 9.42344, 6.52711, 8.46201, 9.32856, 8.88739, 10.78971, 6.29278, 11.72936, 12.80437, 12.00397, 8.06918, 7.7649, 11.78707, 11.11261, 10.78971, 13.70722, 11.84789, 13.21191, 9.36315, 10.68057, 12.20577, 7.49158, 9.61154, 8.73301, 13.62228, 7.80086, 8.42151, 7.12219, 7.39964, 7.15166, 9.30722, 10.38846, 11.26699, 6.37772, 12.19914, 11.57849, 12.87781, 8.88739, 9.21029, 6.29278, 12.60036, 12.84834, 10.69278, 9.31943, 7.79423, 12.50842, 8.15211, 6.78809, 10.63685, 11.11261, 9.21029, 13.70722, 11.93082, 12.2351, 8.21293, 8.27064, 7.19563, 7.99603, 10.38846, 8.73301, 6.37772, 13.47289, 11.53799, 10.67144, 11.32071, 10.0, 6.31027, 9.65259, 6.61544, 10.57656, 13.28758, 10.78947, 12.04763, 10.26131, 7.11053, 11.78842, 12.19914, 8.42151, 12.87781, 12.72811, 11.15024, 8.22592, 9.73869, 7.11053, 8.21158, 10.68057, 7.79423, 7.49158, 13.2957, 10.68408, 9.46876, 13.28758, 9.21053, 12.04763, 11.72936, 7.19563, 12.00397, 12.57299, 10.0, 7.25785, 10.34741, 6.61544, 9.42344, 12.72811, 8.84976, 8.22592, 13.47289, 8.46201, 10.67144, 11.84789, 6.78809, 9.36315, 12.60036, 7.15166, 10.69278, 11.93082, 7.7649, 8.21293, 13.2957, 9.31592, 9.46876]]}, "stress": {"__ndarray__": [[6], "float64", [0.0001239189221852862, 7.53100491129074e-05, 9.233688600831692e-05, -0.0, -7.627124151829341e-06, -0.0]]}, "unique_id": "211887e48c53daff8ad5350d764eb9d4", "user": "mse-gucc"}, "ids": [1], "nextid": 2}