{"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": 20.636173238496834, "energy": -599.55173312, "forces": {"__ndarray__": [[78, 3], "float64", [0.005255, -0.001687, 0.002385, 0.001246, -0.005189, -0.003109, 0.004195, -0.004058, 0.001011, 0.007287, -0.001496, -0.004183, 0.007216, 0.000235, -0.002473, 0.003919, -0.004483, -0.004403, -0.000218, -0.004307, 0.001254, 0.003992, 0.002305, -0.002864, 0.004662, 0.002589, 0.00211, -0.001114, -0.004693, -0.005259, 0.001769, -0.003264, 0.006401, 0.002125, 0.00075, 0.00289, 0.002247, -0.005909, 0.002027, 0.003835, -0.003256, -0.002988, 0.001517, -0.006715, 0.00094, 0.006215, -0.001728, 0.000469, 0.003957, -0.001127, 0.004473, 0.003459, -0.001087, -0.006442, -0.001882, -0.00012, -0.002968, 0.002635, -0.000114, 0.002158, -0.004791, -0.000815, -0.001743, -0.000543, -0.004654, 0.001768, 0.002321, -0.001292, 0.000956, 0.003008, 0.003416, -0.00266, -0.003999, -0.003658, -0.003046, 0.000399, 0.000966, -0.000558, 0.001883, 0.001868, -0.004164, 0.000623, 0.003298, 0.001332, 0.001845, 0.001316, 0.000457, 0.000104, -0.000214, -0.003896, 0.000275, 0.005075, 0.002148, -0.00512, 0.005097, -0.002527, -0.002971, -0.002466, -0.000682, -0.004031, 0.00311, -0.00204, -0.000152, 0.00239, -0.002649, 0.000123, -0.003535, -0.000554, -0.002319, 0.001492, -0.000247, -0.001472, 0.000419, 0.003663, -0.001098, 0.001334, 0.001805, -0.00045, 0.002097, -0.002902, 0.001069, 0.001884, 0.003474, -0.003784, -0.003209, 0.002995, -0.001662, 0.004913, 0.003121, -0.000443, 0.004495, 0.006198, 0.000664, 0.001327, -0.004439, -0.002617, -0.001536, 0.002955, -0.003491, 0.001448, -0.003142, -0.004004, -0.00188, -0.000844, -0.00066, 0.00053, 0.000908, 0.002868, 0.000802, -0.0003, 0.001015, 0.00085, -0.002327, 0.000691, -0.000917, 0.003359, -0.001797, -0.002246, -0.000291, 0.00073, -0.000694, -0.000436, 0.001637, -0.000547, 0.00213, -0.001255, -0.000127, -0.000678, -0.000817, -0.00223, -0.001317, 0.000106, 0.001043, 0.001634, -0.003617, -0.005592, 0.002137, -0.000519, -0.002672, 0.0014, 0.000145, 0.00626, -0.000383, -0.001477, 0.000499, -0.00391, -0.001361, 0.002574, -0.00451, -0.003505, 0.004737, 0.00867, -0.001603, 0.003663, 0.002189, -0.005388, 0.002867, -0.002084, 0.001942, 0.002739, 0.001045, -0.001683, -0.00217, 0.002457, 0.003117, -0.002126, -0.003765, -0.002067, -0.000625, -0.003393, -0.000463, -0.002213, -0.001752, 0.001536, 0.004398, 0.005425, -0.005834, 0.002256, 0.000117, -0.004403, 0.001818, -0.000246, -0.005081, 0.002236, 0.000208, 0.000411, 0.003689, 0.000995, -0.000586, 0.001847, 0.000724, -0.003763, 2.1e-05, 0.005786]]}, "free_energy": -599.55173312, "key_value_pairs": {"perms_num": 1}, "mtime": 25.336415829382688, "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", [7.33154, 13.26186, 12.70021, 5.13767, 10.85009, 10.83012, 6.07271, 11.52903, 12.6992, 6.77802, 13.69909, 9.00854, 7.68842, 14.36112, 10.83105, 5.4862, 11.92217, 9.00844, 10.34805, 8.35717, 5.26181, 14.44953, 12.19435, 10.81757, 11.67128, 10.17737, 5.26238, 9.28604, 5.09073, 10.81661, 14.0839, 11.0695, 12.73242, 10.24253, 5.78585, 12.73087, 11.17635, 6.70618, 6.50751, 14.78314, 10.83492, 9.08509, 14.14235, 8.86072, 12.44353, 12.36149, 6.41098, 12.44309, 13.496, 9.89968, 6.50952, 10.68438, 5.19075, 9.08461, 7.83314, 12.5536, 12.02454, 6.22312, 10.77863, 10.66708, 6.90191, 11.27158, 12.02382, 7.4191, 12.86144, 9.32047, 8.09231, 13.35107, 10.66846, 6.48107, 11.57111, 9.31988, 9.61096, 13.45433, 10.59556, 8.41422, 12.58434, 8.20058, 9.23429, 12.29626, 12.56439, 7.57923, 10.01832, 12.56354, 7.05154, 10.71138, 8.19863, 6.59444, 9.30329, 10.59303, 10.20799, 12.9578, 11.77862, 8.06907, 11.40414, 7.50027, 7.25118, 8.88884, 11.77627, 8.77381, 9.98953, 13.26576, 7.09281, 9.32613, 8.18957, 9.63063, 11.16901, 13.26635, 9.74443, 12.97312, 8.19225, 10.36412, 13.42326, 9.43245, 6.85613, 8.59702, 9.42943, 9.04424, 10.69615, 6.73826, 11.56787, 12.52946, 11.78683, 8.07814, 7.72797, 11.78358, 11.00542, 10.72652, 13.27023, 11.73918, 12.9829, 9.43448, 10.73638, 12.25443, 7.42824, 9.61819, 8.81839, 13.26939, 8.08422, 8.60519, 7.42627, 7.70076, 7.42563, 9.43136, 10.38369, 11.15138, 6.67491, 11.97358, 11.42298, 12.57266, 9.02468, 9.2816, 6.67411, 12.3496, 12.58016, 10.60691, 9.25443, 7.68337, 12.57073, 8.27239, 6.96945, 10.60346, 11.02201, 9.25593, 13.29561, 12.0021, 12.26665, 8.17706, 8.46381, 7.39718, 8.17434, 10.38364, 8.72362, 6.29828, 13.52199, 11.62065, 10.67624, 11.33322, 10.0308, 6.29872, 9.54655, 6.14972, 10.67425, 13.25992, 10.81248, 12.05098, 10.23306, 6.64922, 12.04945, 11.99723, 8.54786, 12.67941, 12.86882, 11.22822, 8.12044, 9.71844, 6.89096, 8.11857, 10.79435, 7.48514, 7.19149, 13.70813, 10.80093, 9.33788, 13.1994, 9.23318, 12.00455, 11.71684, 7.19336, 12.00395, 12.63649, 10.02177, 7.19305, 10.38459, 6.22387, 9.33609, 12.63727, 8.93488, 8.23964, 13.0129, 8.68272, 10.61182, 11.59817, 7.1153, 9.43954, 12.18344, 7.54099, 10.61138, 11.82793, 7.82038, 8.23899, 13.2369, 9.37126, 9.4401]]}, "stress": {"__ndarray__": [[6], "float64", [0.00010061312710923813, 8.258764875368727e-05, 6.0417808338549946e-05, 1.239563712400415e-05, 1.204611261295469e-06, -4.793479008678342e-06]]}, "unique_id": "452102a1b19095a74411eec4008cc5ae", "user": "mse-gucc"}, "ids": [1], "nextid": 2}