{"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": 20.635553635522225, "energy": -657.64968329, "forces": {"__ndarray__": [[96, 3], "float64", [-0.043414, 0.05903, -0.005989, -0.09732, 0.048504, -0.000343, -0.083172, 0.060435, 0.040414, -0.041291, 0.038956, -0.064231, 0.004108, 0.067947, 0.059156, -0.062722, -0.045974, 0.060062, -0.006212, -0.05614, -0.013614, 0.0476, -0.034732, 0.047818, 0.096438, 0.022641, -0.025819, 0.091633, -0.070438, 0.019889, 0.056765, -0.065616, -0.026591, 0.087013, -0.02906, -0.030531, -0.043701, 0.019078, -0.038769, -0.09933, -0.068399, 0.011118, -0.047702, -0.021678, 0.059179, -0.031564, 0.076242, -0.087794, 0.031923, 0.073044, 0.099895, 0.006529, 0.069722, 0.027426, 0.033375, -0.042431, 0.056025, -0.002556, -0.063632, -0.060595, 0.083389, 0.009359, 0.114847, -0.044612, -0.115607, -0.018868, 0.054957, 0.032782, -0.097985, 0.066434, 0.024484, -0.016096, -0.089537, 0.051662, -0.009018, -0.077071, 0.03281, 0.028138, -0.060273, 0.080502, 0.032317, -0.062242, -0.017722, 0.054482, -0.012968, 0.116842, 0.044955, -0.050658, 0.028855, -0.063379, 0.074309, 0.030938, -0.049279, 0.037348, -0.033896, 0.076212, -0.011906, -0.087723, -0.046331, 0.068736, -0.048165, -0.052067, 0.083632, -0.039014, -0.002121, 0.074479, -0.071593, 0.003621, -0.038273, 0.050657, -0.011405, -0.023025, -0.027798, 0.04384, -0.031176, -0.121991, 0.138384, -0.194623, 0.054692, 0.116938, 0.115804, 0.081021, 0.038482, -0.017285, -0.042274, -0.143918, -0.090874, 0.295285, 0.140028, -0.303401, 0.035818, 0.190315, -0.452589, 0.185507, -0.179883, -0.333123, 0.059731, 0.189125, -0.305419, 0.198302, -0.193555, -0.217571, 0.571925, 0.065904, -0.064471, -0.124517, 0.060143, 0.1712, 0.12522, 0.133175, 0.005335, 0.023121, -0.194093, 0.373014, -0.112996, 0.062423, 0.195016, -0.347189, -0.003184, -0.21861, 0.003113, 0.04676, -0.022262, 0.180209, 0.102642, 0.227511, -0.162659, -0.220364, -0.158569, 0.065651, -0.113753, 0.002292, 0.103891, 0.164382, -0.198405, -0.100776, 0.023639, -0.043525, 0.114756, -0.123659, 0.053097, -0.069525, -0.048069, 0.149114, 0.01197, 0.251207, 0.052764, -0.059273, -0.022631, -0.094542, -0.240424, -0.069185, 0.121027, 0.088595, -0.182356, 0.041592, 0.015146, -0.012952, -0.070965, 0.02148, 0.040087, -0.04559, 0.054227, -0.007424, -0.206353, -0.17223, 0.051611, -0.033057, 0.121396, -0.243872, 0.078549, 0.191995, 0.220314, -0.068489, 0.056526, 0.006008, 0.117421, 0.032391, -0.196035, -0.031454, -0.197617, 0.008083, 0.18282, 7.3e-05, 0.115376, -0.223877, 0.298651, -0.043146, -0.218486, 0.199183, 0.187918, 0.013275, -0.134038, -0.138861, 0.212445, -0.134749, 0.082426, 0.152643, 0.010909, -0.016283, -0.351808, 0.03318, -0.017418, 0.058487, 0.159789, -0.123703, -0.151135, -0.110844, -0.083588, 0.050327, 0.025179, 0.182519, 0.080283, -0.282367, -0.199547, 0.354927, 0.012575, -0.147676, 0.283212, -0.397909, -0.413164, 0.22293, -0.206834, 0.185591, 0.407095, -0.502899, 0.210956, 0.353165, -0.02403, -0.087849, -0.022645, 0.094064, 0.003241, 0.005751, -0.009023, 0.037905, 0.232992, -0.003938, -0.058127, -0.066785, -0.073474, 0.2045, -0.091375, -0.094327, -0.09635, 0.045257, 0.145457, -0.038006]]}, "free_energy": -657.64968329, "key_value_pairs": {"perms_num": 6}, "mtime": 25.08315882945367, "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", [6.01933, 11.85928, 12.45645, 7.31968, 14.18158, 10.80069, 5.46708, 12.09187, 9.38137, 9.66919, 14.9468, 10.96646, 6.5501, 9.77292, 13.6827, 5.91295, 10.99842, 7.20408, 9.14062, 11.56608, 14.01643, 9.395, 13.86822, 7.99966, 5.88608, 8.61702, 9.29573, 8.32146, 11.15396, 5.61345, 11.81616, 13.73499, 12.47665, 7.05491, 7.15148, 12.56965, 11.1557, 11.02783, 14.54866, 12.14983, 14.4927, 9.17583, 10.90355, 13.25992, 6.58826, 9.1942, 8.605, 14.78437, 6.9113, 8.16911, 6.44962, 6.68722, 6.6234, 9.15778, 10.61902, 11.41619, 5.45066, 12.82018, 11.86917, 13.41208, 8.92212, 8.80211, 5.21352, 13.60935, 13.43383, 10.8228, 9.21272, 6.49798, 13.54972, 7.81223, 5.80659, 10.842, 11.61519, 8.76285, 14.38789, 12.99012, 12.8809, 7.5211, 8.20073, 6.31807, 7.42955, 11.75456, 9.66666, 5.98242, 9.95653, 5.65914, 10.7017, 13.86693, 10.62261, 12.0021, 10.85012, 6.64893, 6.31785, 14.8069, 11.21368, 9.03116, 12.21259, 6.42263, 12.79655, 13.39074, 6.33317, 10.61903, 12.99708, 6.78942, 7.54595, 14.80626, 8.74225, 9.19774, 8.04564, 12.31622, 11.7432, 6.64786, 10.74564, 10.64912, 6.90339, 11.35942, 12.03294, 7.64033, 12.5099, 9.41388, 8.0226, 13.35768, 10.61313, 6.43055, 11.56316, 9.38961, 9.52094, 13.91125, 10.63621, 8.55176, 12.06815, 8.53208, 9.32616, 12.003, 12.01547, 7.2673, 10.07185, 12.90868, 6.63507, 10.79284, 8.00493, 7.18848, 9.51183, 10.61666, 10.31015, 12.77128, 11.24916, 8.1256, 10.89818, 7.75792, 7.77598, 9.07823, 11.88525, 8.72309, 9.8198, 12.97652, 7.37102, 9.5195, 8.16118, 9.57401, 11.07033, 13.1248, 9.76279, 12.88082, 8.34685, 10.40702, 13.20314, 9.68569, 6.98748, 8.71926, 9.39513, 8.86309, 10.66712, 6.44684, 11.71063, 12.83635, 11.84101, 7.94013, 7.57713, 12.06106, 11.00658, 10.72053, 13.50262, 11.89585, 13.43708, 9.3894, 10.80814, 12.44865, 7.32682, 9.47984, 8.70844, 13.72061, 7.756, 8.48495, 7.09141, 7.53949, 7.30025, 9.3235, 10.37368, 11.17973, 6.49759, 12.07918, 11.52563, 12.67335, 8.93259, 9.10661, 6.27803, 12.6834, 12.86643, 10.60889, 9.25156, 7.39734, 12.90671, 8.19433, 6.82559, 10.67659, 10.98505, 9.12549, 13.55422, 12.16896, 12.502, 8.15731, 8.33034, 7.29165, 7.93869, 10.22316, 8.72975, 7.02321, 12.92134, 11.37681, 10.31445, 11.15023, 9.92439, 6.87696, 9.71193, 6.73877, 10.60617, 12.81481, 10.66614, 11.65194, 10.35561, 7.35273, 11.83941, 11.43438, 8.49619, 12.24345, 12.54144, 11.15102, 8.7509, 9.81021, 7.59985, 8.11535, 10.91477, 7.42335, 7.09229, 13.86788, 10.75284, 9.36364, 12.41466, 9.26286, 11.47101, 11.79574, 7.04518, 11.99531, 12.11222, 9.97868, 7.98553, 10.4059, 7.17623, 9.38531, 12.80763, 8.85596, 8.25788, 13.11809, 8.52923, 10.58576, 11.74166, 7.04105, 9.35236, 12.59099, 7.08777, 10.60951, 12.24874, 7.47594, 7.96791, 13.80566, 9.15638, 9.38652]]}, "stress": {"__ndarray__": [[6], "float64", [-0.0005948283027149262, 8.38109845423604e-05, 0.0006417020362503095, -0.00022735321141942354, 0.00031636337306364476, 0.0009497579606674036]]}, "unique_id": "a26952e6040937915b1b0e401aa7e86c", "user": "mse-gucc"}, "ids": [1], "nextid": 2}