{"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": 20.602647766449067, "energy": -593.07743021, "forces": {"__ndarray__": [[78, 3], "float64", [0.00152, 0.004801, -0.000578, -0.000335, -0.00079, -0.001125, -0.000894, -0.001397, -0.001029, 0.002826, 0.002198, -0.003549, -0.006481, -0.005251, 8.5e-05, 0.000318, -0.006979, -0.005848, 0.002622, -0.000469, -0.001645, -0.000711, 0.002299, -0.003855, -0.002296, -0.002584, 0.003098, 0.002638, -0.002615, -5.7e-05, 0.000311, -0.00161, 0.001934, 0.00228, -0.001731, 0.000977, 0.001168, -0.000905, 0.003739, 0.000961, -9.9e-05, 0.001953, 0.000639, 0.001878, 0.000156, 0.000487, -0.001929, -0.000537, -0.002278, 0.001487, 0.001731, -0.002584, -0.002724, 0.000218, 0.000852, -0.00153, -0.004546, -0.000926, 0.002769, -0.002801, 0.002144, -0.000776, 0.002532, -0.001216, 0.001368, -0.001525, 0.000631, 0.001395, -0.000642, -0.001687, -0.001269, 0.003094, 0.001128, -0.000742, -0.001078, -0.000927, -0.000642, 0.003244, 0.00231, -0.000859, 0.001927, -0.000272, 0.001702, 0.000482, -0.000235, -0.002593, 0.003583, -0.004054, -0.001433, -0.001255, -0.001201, -0.001455, 0.003481, 0.001087, -0.002804, -0.002479, 0.001333, 0.000198, 0.001976, 0.000949, 0.000959, 0.003245, 0.00278, -0.002348, 0.00285, 0.002218, -1.5e-05, -0.000982, 0.001068, 0.004228, 0.003956, -0.003897, -5.7e-05, -0.003131, -0.000213, -0.001172, 0.001729, -0.000337, -0.003532, -0.000153, -0.001393, -0.001454, -0.000413, -0.000928, 0.002751, -0.002464, 0.003184, 0.002142, -0.000594, -0.002138, 0.001549, 0.001707, -0.00573, 0.00238, 0.003745, -0.001087, -0.000865, -0.002716, -0.000302, 0.005745, -0.004644, -0.0027, -0.001105, 0.000839, -0.001837, 0.000187, -0.001666, 0.000156, 0.002373, 0.001105, -0.0027, 0.004081, 0.002293, -0.001249, -2.8e-05, 0.002523, 9.6e-05, 0.000423, -0.001405, -0.00088, -0.001466, -0.003834, -0.002231, 0.000916, 0.001975, 0.001212, -0.003665, -0.00216, -0.001124, 0.000424, -0.000924, -0.000617, -0.001606, 0.001158, -0.000305, 0.00151, 0.001935, 0.004202, -0.000182, -0.003961, 0.00451, 0.002846, 0.001101, -0.000899, 0.001758, 0.000392, -0.001356, 0.001673, 0.002178, 0.002681, 0.000136, 0.001599, -0.00281, -0.002806, 0.000413, 0.00126, -0.0011, 0.001184, 0.004703, 0.003502, 0.001376, 0.000242, 0.003189, -0.004103, 0.001472, 0.00076, -0.000691, 0.002368, 0.000766, -0.000729, 0.004049, 0.000391, 7.6e-05, 0.000638, 0.000476, -0.000885, -0.000688, 0.00074, 0.00486, 0.003015, 0.001737, -0.00406, 0.000257, -0.000156, -0.00086, 0.000432, -0.002089, -0.000369, -0.006456, -0.002334, -0.000547, 0.001223, 0.001426, -0.002608]]}, "free_energy": -593.2195351, "key_value_pairs": {"perms_num": 1}, "mtime": 25.336418990074943, "numbers": {"__ndarray__": [[78], "int32", [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__": [[78, 3], "float64", [7.85559, 6.3309, 7.34262, 11.4051, 11.00513, 14.67499, 10.51921, 14.77605, 9.22664, 10.42604, 11.45314, 5.35512, 7.2821, 12.05632, 6.3804, 5.56498, 11.93829, 9.0775, 6.64183, 6.38689, 9.28464, 13.43278, 10.04079, 6.37955, 6.88347, 13.71805, 9.2121, 14.81457, 9.04163, 9.18867, 11.076, 6.85681, 6.37449, 7.24742, 6.81975, 12.5742, 11.10296, 13.26626, 6.47512, 8.23469, 9.97033, 14.6348, 5.35289, 10.82736, 10.95104, 7.28988, 13.20506, 12.55045, 5.98178, 9.07271, 7.46079, 14.12583, 9.03842, 12.60238, 7.91181, 12.46292, 12.00557, 6.41849, 10.74496, 10.65094, 7.25471, 11.14015, 11.84427, 7.52179, 12.82463, 9.36001, 8.31881, 12.98772, 10.62391, 6.57779, 11.54752, 9.32511, 9.62349, 13.36852, 10.61327, 8.44698, 12.6379, 8.15655, 9.28064, 12.26051, 12.66568, 7.65056, 10.00702, 12.53348, 7.07398, 10.73869, 8.1754, 6.73024, 9.25719, 10.55965, 10.27776, 12.94737, 11.84253, 7.87096, 11.57683, 7.20274, 7.27661, 8.84619, 11.80817, 8.69366, 10.00126, 13.6288, 6.90749, 9.258, 8.07145, 9.62597, 11.1936, 13.42068, 9.72864, 13.02686, 8.14503, 10.39504, 13.68307, 9.35596, 6.85645, 8.54846, 9.40519, 9.00284, 10.70324, 6.74593, 11.59862, 12.56184, 11.84352, 7.89992, 7.50282, 11.99339, 11.0916, 10.77563, 13.63671, 11.72623, 12.94734, 9.38187, 10.81258, 12.4906, 7.20723, 9.64901, 8.83212, 13.37352, 8.05838, 8.52351, 7.44092, 7.45152, 7.13827, 9.36306, 10.39507, 11.20758, 6.43856, 12.01473, 11.40078, 12.61275, 9.04945, 9.30917, 6.88535, 12.31013, 12.52617, 10.56859, 9.27129, 7.70617, 12.64502, 8.26523, 6.91056, 10.61784, 11.0018, 9.27058, 13.37495, 11.94414, 12.2324, 8.19142, 8.2871, 7.11934, 7.99203, 10.44239, 8.88553, 6.77853, 13.13092, 11.36219, 10.58422, 11.25419, 9.96006, 6.67249, 9.59448, 6.6254, 10.60001, 12.94073, 10.69673, 11.86714, 10.23814, 7.06158, 11.84121, 11.96826, 8.57962, 12.64748, 12.78518, 11.11434, 8.19173, 9.78072, 6.93629, 8.15926, 10.85092, 7.52129, 7.23168, 13.38302, 10.68146, 9.3922, 13.20603, 9.22481, 12.01113, 11.56363, 7.48907, 11.84668, 12.67465, 9.96638, 7.18361, 10.37008, 6.64933, 9.37533, 12.9107, 8.76314, 8.11682, 13.2593, 8.53127, 10.63523, 11.75019, 7.04139, 9.40244, 12.34533, 7.50265, 10.60845, 12.05387, 7.70657, 8.16169, 13.72571, 9.1919, 9.35256]]}, "stress": {"__ndarray__": [[6], "float64", [9.276130862887699e-05, 9.33168029410806e-05, 9.32044557768147e-05, -4.000807349691169e-06, -6.5473430730515376e-06, -7.726988297843474e-06]]}, "unique_id": "e7a1b5f01c85c92f7f6d222d38bf8066", "user": "mse-gucc"}, "ids": [1], "nextid": 2}