{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [18.865187359, -0.040479027, -0.114120897, -0.040425121, 18.784067662, 0.175348101, -0.113854617, 0.175120747, 19.015977795]]}, "ctime": 20.602647815281244, "energy": -592.38238121, "forces": {"__ndarray__": [[78, 3], "float64", [0.145463, 0.110096, -0.153001, -0.138725, -0.126481, -0.051667, 0.054309, 0.111449, -0.039203, -0.041034, -0.013712, 0.156895, -0.143097, 0.058438, 0.122277, -0.033919, -0.136678, 0.051027, 0.118152, 0.083537, 0.071464, -0.179259, 0.109352, 0.026231, -0.055671, -0.182421, -0.009602, 0.060843, 0.019348, 0.043834, -0.015728, 0.010137, -0.055396, 0.026049, -0.021566, -0.067597, -0.004416, -0.178386, 0.058776, 0.047147, 0.008456, 0.107828, -0.163019, 0.086426, 0.02174, 0.036842, -0.039213, 0.038561, 0.020605, -0.04336, 0.001068, -0.138862, 0.173034, 0.071441, 0.058926, -0.106748, 0.038923, 0.034529, 8.2e-05, -0.018561, -1.4e-05, -0.093584, -0.041705, -0.042996, -0.045849, -0.104342, -0.113876, 0.023375, 0.032453, -0.045537, -0.042626, 0.041932, 0.12728, 0.101248, -0.054584, 0.010772, -0.006019, -0.011911, -0.067785, 0.014256, -0.122488, 0.140207, 0.130442, 0.067253, 0.010933, 0.205339, -0.114421, -0.17441, 0.003384, -0.071246, 0.029211, -0.019555, 0.018276, -0.039062, -0.054934, 0.151714, -0.062158, 0.029143, 0.02989, -0.059492, -0.002558, -0.013459, 0.152147, -0.290624, 0.072366, -0.014817, -0.128558, 0.031857, -0.003891, 0.01602, 0.02922, -0.05362, 0.069622, -0.025232, 0.109443, -0.010462, -0.144694, -0.113283, 0.108358, -0.037704, 0.11806, 0.060606, -0.132516, 0.028473, 0.025157, -0.029023, -0.016938, -0.021946, 0.034095, 0.133635, 0.134188, -0.046464, -0.050023, 0.072371, -0.028571, -0.008819, 0.015504, 0.189415, 0.127387, 0.020204, 0.149506, -0.030524, 0.008872, 0.031279, 0.100901, 0.110985, 0.010009, -0.04027, -0.051291, 0.057927, 0.138122, -0.144899, -0.042953, -0.025443, 0.096901, 0.081876, 0.127443, -0.121519, 0.088868, 0.089337, -0.017943, -0.126502, -0.008395, 0.000789, 0.034287, -0.217785, 0.349794, 0.033445, -0.038993, -0.025117, 0.072517, 0.020931, -0.004775, 0.007914, 0.104957, 0.02163, -0.112235, 0.025687, -0.106295, -0.04674, -0.040967, 0.036103, 0.015182, 0.017783, -0.036729, 0.028946, -0.050517, 0.050346, 0.212461, -0.066566, -0.047132, 0.066224, 0.210254, -0.484506, -0.071822, -0.027946, 0.164473, -0.027662, 0.096841, -0.067976, -0.143799, -0.06632, 0.086448, -0.040188, 0.070003, -0.019299, -0.091834, -0.083626, -0.091453, -0.104701, 0.092415, 0.187628, 0.148503, -0.087295, 0.124612, -0.051874, -0.014539, -0.099177, 0.008256, -0.139178, -0.229379, -0.01035, -0.197558, -0.058155, 0.107909, 0.111943, 0.11524, 0.002077, -0.012557, 0.033685, -0.28191, 0.131898, -0.016151, -0.139764]]}, "free_energy": -592.38635309, "key_value_pairs": {"perms_num": 1}, "mtime": 25.57798754358963, "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", [5.83568, 5.77235, 8.92592, 7.05313, 5.89644, 6.68431, 9.63635, 4.91309, 8.93236, 6.53022, 6.10918, 11.8719, 10.43303, 12.76231, 5.94995, 4.96564, 11.36635, 8.62378, 13.18296, 7.70809, 6.93016, 6.68611, 11.27685, 6.0488, 10.49066, 6.29448, 5.96335, 8.84064, 7.91795, 14.26052, 6.9398, 13.63698, 10.39307, 4.65531, 8.39039, 10.29954, 12.85552, 9.78712, 6.01978, 11.00993, 9.66359, 4.79011, 14.15413, 8.57331, 8.83133, 11.76581, 13.69095, 8.7533, 11.39235, 5.84498, 11.98968, 8.55521, 6.07802, 12.99477, 7.36122, 11.79882, 11.44327, 5.90907, 10.18859, 10.25424, 6.5533, 10.61806, 11.39216, 7.03266, 12.03112, 8.96928, 7.50238, 12.69061, 10.22303, 5.94018, 10.94783, 8.95246, 8.99617, 12.9595, 10.17221, 7.78085, 12.02527, 7.82376, 8.56939, 11.76102, 12.12499, 6.91562, 9.42923, 12.21689, 6.58572, 10.05597, 7.90077, 5.72829, 8.66683, 10.34721, 9.58066, 12.48909, 11.3537, 7.31996, 10.91966, 6.87829, 6.4066, 8.2913, 11.64259, 8.13688, 9.46899, 12.94987, 6.96468, 8.78107, 8.14569, 8.95772, 10.58475, 12.87447, 9.12962, 12.52656, 7.76684, 9.71677, 12.95393, 8.95269, 6.58167, 7.95377, 9.28799, 8.50872, 10.19331, 6.35435, 10.94137, 12.04747, 11.36893, 7.1297, 6.981, 11.56902, 10.34872, 10.15542, 12.87253, 11.22425, 12.73421, 8.92387, 10.1805, 12.02796, 6.74491, 8.94191, 8.20827, 13.19947, 7.71878, 7.98393, 7.21675, 6.67526, 6.47895, 8.8546, 9.75591, 10.68831, 6.2013, 11.31737, 10.8708, 12.15584, 8.55401, 8.73608, 6.31975, 11.68914, 12.05848, 10.18931, 8.52646, 6.9671, 12.33608, 7.50839, 6.86743, 10.04736, 10.3633, 8.72011, 12.91059, 11.33971, 11.80569, 7.71833, 7.5272, 6.51546, 7.45712, 9.81708, 8.33114, 6.03071, 12.5088, 10.88641, 10.15952, 10.71444, 9.54656, 5.85414, 8.94172, 6.56826, 10.05068, 12.3142, 10.16461, 11.41935, 9.52576, 6.70405, 11.24619, 11.3176, 8.04604, 12.17236, 12.04833, 10.65736, 7.76965, 9.02371, 6.52209, 7.61262, 10.15903, 7.05259, 6.70514, 12.71605, 10.21183, 8.9697, 12.28164, 8.77068, 11.39528, 11.01248, 6.73731, 11.45792, 12.02795, 9.55493, 6.71378, 9.66379, 6.02871, 8.87348, 12.4109, 8.24249, 7.5083, 12.52932, 8.05726, 10.15152, 11.05577, 6.62273, 8.87255, 11.70455, 6.9604, 10.11076, 11.28428, 7.2793, 7.71505, 13.05884, 8.73562, 8.90086]]}, "stress": {"__ndarray__": [[6], "float64", [0.00012075447705846341, 5.895105369396738e-05, 4.133751494072482e-05, -3.470279073991091e-06, 1.5753569033729343e-05, -5.030656355461906e-06]]}, "unique_id": "a1ad1c5b0533fb016614dafe8e4ca89a", "user": "mse-gucc"}, "ids": [1], "nextid": 2}