{"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": 20.63617420274211, "energy": -589.77760772, "forces": {"__ndarray__": [[78, 3], "float64", [-0.020939, 0.070871, 0.064404, 0.101245, -0.004474, 0.072031, 0.064501, -0.063928, 0.053764, -0.074832, -0.076387, 0.037832, 0.000663, 0.074123, -0.082957, 0.037436, 0.006717, -0.068826, 0.018811, -0.040474, -0.062587, 0.045749, -0.005719, 0.004675, -0.007632, -0.088675, 0.043668, -0.033899, 0.010628, 0.0572, -0.080476, -0.002557, -0.033954, 0.00786, 0.078667, -0.007768, 0.010784, -0.033382, 0.043353, -0.000308, -0.003318, -0.029337, 0.040987, 0.060907, -0.106383, -0.0558, 0.013398, 0.073513, -0.058323, -0.025194, 0.028982, -0.012461, -0.020462, -0.025902, 0.042246, -0.009786, 0.012025, 0.034672, 0.032826, -0.011159, 0.139322, 0.066794, -0.130003, -0.032075, -0.029134, -0.027223, 0.050805, -0.195776, 0.120072, 0.016602, 0.052994, -0.049579, -0.035418, -0.069918, 0.037363, 0.037508, -0.059035, -0.017969, -0.004186, 0.150126, 0.017443, 0.022439, -0.036889, -0.062239, -0.039454, 0.010552, -0.046521, 0.035614, -0.030466, -0.040761, -0.153796, 0.034488, 0.091598, -0.080492, 0.141765, 0.042245, -0.121972, 0.156844, -0.034538, -0.073051, 0.018259, 0.07252, -0.111817, 0.009678, -0.066707, -0.011124, 0.003338, -0.025434, -0.111047, -0.050725, 0.052218, 0.00152, 0.107127, 0.004494, 0.039791, 0.014511, 0.094664, 0.079449, -0.089713, -0.035575, 0.075883, 0.011399, -0.021265, 0.066066, -0.081881, 0.014504, 0.018414, -0.100842, -0.040808, -0.12003, 0.019848, -0.144387, 0.09932, -0.054728, 0.07403, 0.014965, 0.166593, 0.045171, -0.113627, -0.084425, 0.117611, 0.037037, 0.061046, -0.103691, -0.121168, -0.083284, 0.019766, -0.049218, 0.036387, -0.052919, 0.178662, 0.122115, -0.057891, 0.087834, -0.127937, 0.181114, -0.03898, -0.097667, -0.14363, 0.000778, 0.055249, 0.100501, -0.068398, 0.086868, 0.047734, 0.056073, -0.035562, -0.01503, -0.018219, 0.012731, -0.025397, 0.030115, -0.051045, -0.060616, 0.118483, 0.091507, 0.009326, -0.099314, 0.029174, 0.016401, 0.048829, 0.013734, -0.100882, -0.034601, -0.146557, 0.016269, 0.012076, -0.107024, 0.035898, 0.180694, -0.068914, -0.077868, -0.017236, 0.017659, -0.046059, 0.090539, -0.099189, 0.074964, 0.010654, -0.005235, -0.000556, -4.6e-05, -0.043184, -0.052357, 0.019624, 0.068973, 0.002245, 0.005134, 0.074134, -0.033357, 0.086945, -0.017865, 0.101658, -0.039513, -0.012418, -0.015592, -0.005483, 0.042044, 0.003949, -0.028386, -0.013179, 0.032418, 0.008013, -0.093367, -0.002083, -0.061228, 0.183504, -0.00659, -0.053469, 0.03813, 0.07604, -0.086122, 0.014612, -0.027264]]}, "free_energy": -589.93494752, "key_value_pairs": {"perms_num": 1}, "mtime": 25.580791475374692, "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", [7.24562, 13.26356, 12.63986, 5.21317, 10.9643, 10.84018, 6.7668, 13.65144, 9.13632, 9.37959, 14.76804, 10.95335, 6.53049, 10.0525, 13.44852, 5.91265, 11.1086, 7.43218, 8.3703, 9.98865, 14.66896, 5.90403, 8.9043, 7.44931, 10.57653, 14.81955, 9.08961, 10.49452, 8.45593, 5.33031, 14.41058, 12.04327, 10.92086, 10.24099, 5.77569, 12.55062, 11.07951, 6.69053, 6.52471, 14.74904, 10.92544, 9.0492, 12.33576, 6.47747, 12.47881, 13.90244, 8.38889, 7.41067, 14.48931, 8.02307, 10.89513, 12.40014, 5.69904, 9.18769, 7.83221, 12.5374, 12.02101, 6.30933, 10.79248, 10.63083, 7.20742, 11.20237, 11.7879, 7.46694, 12.79501, 9.36127, 8.22939, 13.00373, 10.62373, 6.74334, 11.46273, 9.37512, 9.56443, 13.70372, 10.66711, 8.44408, 12.58161, 8.19639, 9.24553, 12.2902, 12.60822, 7.38237, 10.03115, 12.72602, 6.80276, 10.79923, 8.02645, 6.60616, 9.28702, 10.56589, 10.22017, 12.98269, 11.83231, 8.06151, 11.43161, 7.4511, 7.21418, 8.85749, 11.77854, 8.68555, 9.98974, 13.60941, 6.80649, 9.22103, 8.00329, 9.60739, 11.16307, 13.321, 9.75636, 13.01542, 8.19882, 10.41921, 13.7548, 9.34875, 6.82497, 8.6004, 9.38867, 8.99488, 10.71431, 6.7207, 11.54117, 12.57243, 11.79515, 8.03564, 7.74564, 11.81506, 10.9578, 10.70112, 13.25898, 11.77955, 13.04665, 9.42273, 10.73597, 12.26423, 7.48238, 9.61103, 8.79412, 13.34363, 8.04389, 8.57304, 7.36733, 7.70371, 7.47211, 9.40254, 10.36933, 11.12468, 6.74414, 11.92879, 11.39927, 12.51856, 8.9702, 9.2528, 6.65405, 12.34818, 12.63111, 10.57741, 9.24647, 7.70193, 12.63191, 8.30329, 7.03821, 10.59777, 10.99057, 9.26796, 13.27518, 11.97452, 12.2653, 8.20422, 8.45852, 7.43432, 8.1857, 10.39413, 8.73908, 6.39457, 13.44973, 11.56255, 10.65652, 11.22102, 9.97728, 6.69798, 9.64122, 6.53941, 10.60828, 12.95236, 10.70334, 11.8048, 10.24468, 6.72923, 11.9901, 11.96295, 8.60842, 12.54491, 12.77316, 11.13039, 8.17877, 9.76869, 6.98578, 8.21922, 10.82808, 7.49452, 7.25653, 13.68619, 10.74329, 9.33177, 12.95374, 9.32065, 11.81379, 11.73139, 7.2403, 11.92781, 12.39071, 9.98555, 7.42726, 10.36379, 6.52828, 9.42936, 13.02645, 8.72658, 8.03787, 13.47778, 8.45431, 10.6499, 11.89599, 6.69036, 9.35503, 12.35744, 7.4237, 10.56727, 11.9976, 7.66124, 8.1885, 13.45805, 9.25516, 9.39323]]}, "stress": {"__ndarray__": [[6], "float64", [0.00028494985763307426, 0.0002934320685351496, 0.0002935444156994155, -0.00022254100788336755, -7.501669818399089e-05, 8.722509003421854e-05]]}, "unique_id": "63b5ac7256672a0e562e45ef689b21af", "user": "mse-gucc"}, "ids": [1], "nextid": 2}