{"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": 20.63616181899287, "energy": -621.12497785, "forces": {"__ndarray__": [[84, 3], "float64", [-0.001406, 0.002052, -0.003333, 0.000168, 0.001235, -0.004862, 0.000692, -0.002933, -0.000834, -0.000587, -0.00309, 0.000363, -0.000134, -0.004419, -0.000964, 0.004012, -0.001867, -0.00393, 0.001116, -0.002387, -0.002781, -0.001116, -0.002387, 0.002781, 0.004435, -0.001316, -0.003693, 0.000587, -0.00309, -0.000363, 0.000134, -0.004419, 0.000964, -0.000393, 0.004506, -0.002045, 0.000387, 0.005676, -0.003135, 0.001406, 0.002052, 0.003333, 0.000393, 0.004506, 0.002045, -0.0042, 0.000389, -0.000602, 0.002415, -0.000123, 0.000263, -0.000692, -0.002933, 0.000834, -0.002415, -0.000123, -0.000263, -0.000387, 0.005676, 0.003135, -0.000168, 0.001235, 0.004862, 0.0042, 0.000389, 0.000602, -0.004435, -0.001316, 0.003693, -0.004012, -0.001867, 0.00393, 0.001133, -0.002326, 0.001079, -0.001122, -0.000349, -0.003153, 0.00472, 0.00187, -0.002447, -0.000306, -0.003428, -0.002005, -0.002379, -0.002627, 0.004362, -0.001181, -0.003765, -0.003397, 0.002584, -0.001542, -0.0007, 0.000803, -0.000468, -0.002614, 0.002638, -0.002224, -0.000233, -0.001775, 0.005676, 0.000252, 0.000373, 0.001828, -0.00237, 0.002987, 0.003472, -0.002509, -0.002265, -0.0029, -0.000296, -0.004301, 0.002017, 0.007402, -0.000846, -0.002771, -0.001232, 0.00185, -0.001206, 0.003349, 0.001767, -0.003479, 8.4e-05, 0.003774, 0.006633, -0.001413, 0.002265, -0.0029, 0.000296, -0.002584, -0.001542, 0.0007, -0.001875, -0.000537, -0.005156, 0.000504, -0.000565, -0.001276, -0.000803, -0.000468, 0.002614, 0.000105, -0.001018, -0.002849, -0.000504, -0.000565, 0.001276, 0.002379, -0.002627, -0.004362, -0.002638, -0.002224, 0.000233, -0.001005, 0.002441, 0.004803, 0.004199, 0.000151, 0.000559, -0.000859, 0.00148, -0.001984, -0.003774, 0.006633, 0.001413, 0.004301, 0.002017, -0.007402, 0.002917, 0.00264, -0.000542, 0.000306, -0.003428, 0.002005, 0.001176, -0.000166, -0.002167, 0.000298, -0.00181, -0.001229, -0.002917, 0.00264, 0.000542, -0.001133, -0.002326, -0.001079, 0.002468, 0.003126, -0.007561, 0.001005, 0.002441, -0.004803, 0.001181, -0.003765, 0.003397, -0.00185, -0.001206, -0.003349, -0.000169, 0.001376, 0.003675, -0.000373, 0.001828, 0.00237, -0.000906, 0.000747, 0.001581, -0.004199, 0.000151, -0.000559, -0.00472, 0.00187, 0.002447, 0.000906, 0.000747, -0.001581, -0.001176, -0.000166, 0.002167, 0.001122, -0.000349, 0.003153, -0.001767, -0.003479, -8.4e-05, -0.002468, 0.003126, 0.007561, 0.001775, 0.005676, -0.000252, 0.000169, 0.001376, -0.003675, 0.000846, -0.002771, 0.001232, 0.001875, -0.000537, 0.005156, -0.000298, -0.00181, 0.001229, 0.000859, 0.00148, 0.001984, -0.000105, -0.001018, 0.002849, -0.002987, 0.003472, 0.002509]]}, "free_energy": -621.12497911, "key_value_pairs": {"perms_num": 6}, "mtime": 25.336416537840087, "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", [7.19854, 13.3854, 12.39179, 5.16397, 11.10177, 10.67659, 6.08504, 11.49311, 12.73328, 7.65621, 13.52084, 7.54413, 9.00346, 13.13483, 13.77445, 5.30744, 8.8622, 11.013, 10.29597, 14.33148, 12.34408, 9.70403, 14.33148, 7.65592, 5.67688, 7.91546, 9.05539, 12.34379, 13.52084, 12.45587, 10.99654, 13.13483, 6.22555, 9.4745, 8.562, 14.64659, 8.7275, 6.80603, 13.53993, 12.80146, 13.3854, 7.60821, 10.5255, 8.562, 5.35341, 9.25347, 5.12245, 10.82341, 10.52076, 5.76488, 12.61696, 13.91496, 11.49311, 7.26672, 9.47924, 5.76488, 7.38304, 11.2725, 6.80603, 6.46007, 14.83603, 11.10177, 9.32341, 10.74653, 5.12245, 9.17659, 14.32312, 7.91546, 10.94461, 14.69256, 8.8622, 8.987, 7.81922, 12.56038, 12.00145, 6.22748, 10.80909, 10.65625, 6.90309, 11.27311, 12.02555, 7.66934, 12.51532, 9.43177, 8.30071, 12.94389, 10.62495, 6.84533, 11.41665, 9.43145, 9.62063, 13.31805, 10.60184, 8.2813, 12.75878, 8.04677, 9.1638, 12.538, 12.86043, 7.60925, 10.02668, 12.49605, 7.08092, 10.68162, 8.19555, 6.29305, 9.22151, 10.6713, 10.24334, 13.29399, 11.97247, 8.03831, 11.41293, 7.41076, 7.30037, 8.91884, 11.74816, 8.79949, 10.04802, 13.26318, 7.05202, 9.30175, 8.16343, 9.59824, 11.16481, 13.28231, 9.75666, 13.29399, 8.02753, 10.37937, 13.31805, 9.39816, 6.59808, 8.46248, 9.33139, 9.01348, 10.721, 6.72027, 11.7187, 12.75878, 11.95323, 8.13188, 7.76443, 11.73874, 10.98652, 10.721, 13.27973, 11.69929, 12.94389, 9.37505, 10.8362, 12.538, 7.13957, 9.60219, 8.77734, 13.56893, 8.07415, 8.59683, 7.43859, 7.73655, 7.43593, 9.3813, 10.40176, 11.16481, 6.71769, 11.96169, 11.41293, 12.58924, 8.99925, 9.28395, 6.67802, 12.33066, 12.51532, 10.56823, 9.1709, 7.48417, 12.79105, 8.33755, 7.03089, 10.59801, 11.00075, 9.28395, 13.32198, 12.18078, 12.56038, 7.99855, 8.45042, 7.41828, 8.20831, 10.39781, 8.77734, 6.43107, 13.15467, 11.41665, 10.56855, 11.20051, 10.04802, 6.73682, 9.57156, 6.16731, 10.66408, 12.91908, 10.68162, 11.80445, 10.27767, 6.65373, 12.01034, 11.92585, 8.59683, 12.56141, 13.09691, 11.27311, 7.97445, 9.72233, 6.65373, 7.98966, 10.8291, 7.48417, 7.20895, 13.77252, 10.80909, 9.34375, 12.94798, 9.30175, 11.83657, 11.54958, 7.41828, 11.79169, 12.39075, 10.02668, 7.50395, 10.42844, 6.16731, 9.33592, 12.69963, 8.91884, 8.25184, 13.40192, 8.46248, 10.66861, 11.66245, 7.03089, 9.40199, 12.26345, 7.43593, 10.6187, 11.86812, 7.76443, 8.26126, 13.70695, 9.22151, 9.3287]]}, "stress": {"__ndarray__": [[6], "float64", [8.539632786033473e-05, 9.52891198248597e-05, 0.00010653007776057544, -0.0, -2.8011892956964065e-05, -0.0]]}, "unique_id": "a9aa96380a82833792d42d1fbf06d89c", "user": "mse-gucc"}, "ids": [1], "nextid": 2}