{"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": 20.636158880280284, "energy": -616.28269647, "forces": {"__ndarray__": [[84, 3], "float64", [0.009999, -0.00747, -0.001619, 0.010821, -0.008263, -0.007194, 0.008498, -0.005012, -0.002457, 0.01106, -0.004641, -0.003832, 0.009218, -0.004992, -0.004337, 0.010077, -0.008413, -0.005806, -0.001383, -0.00014, -0.001026, -9e-05, 0.003799, -0.001342, 0.003167, 0.007857, 0.002332, -0.004181, -0.003403, 0.006449, -0.009067, -0.000777, -0.001226, -0.000622, 0.003523, 0.003763, 0.004548, -0.003685, 0.003312, 0.004323, -0.004413, -0.000101, 0.01031, -0.000809, -0.002857, 0.002718, -0.003785, -0.004315, 0.005276, -0.00971, 0.004462, 0.003155, -0.001719, 0.002318, -0.002266, -0.002429, 0.001965, -0.003623, -0.000142, 0.001134, -0.006877, -0.004835, 0.004034, -0.00415, 0.004096, 0.003261, 0.004079, 0.000862, 0.003564, -0.004043, 0.002315, -0.003351, -7e-05, -0.003315, 0.00011, 0.000119, 0.003566, -0.001092, 0.004103, -0.003286, 0.001385, 0.002434, -0.003103, -0.003738, 0.006774, 0.001973, -0.003781, 0.003928, -0.002683, -0.004173, 0.003476, -0.006778, 0.00628, 0.003388, -0.009277, -0.002728, 0.006155, -0.000951, -0.003384, -0.003524, -0.006883, -0.009209, 0.009919, 0.007979, -0.00321, 0.004538, -0.004119, -0.002843, -0.000574, 0.003041, 0.003637, -0.010448, -0.001197, -0.001488, 0.002671, -0.006211, 0.00467, -0.000839, -0.003323, 0.006023, -0.000295, -0.001092, -0.009544, -0.003208, 0.008081, -0.000314, -0.007528, 0.004036, -0.003973, 0.008275, 0.006374, 0.006713, -6.6e-05, -0.004133, 0.014472, -0.004229, 0.002689, 0.000638, -0.002157, 0.00229, -0.001426, -0.012406, 0.010684, 0.000922, -0.002821, 0.009197, 0.007132, -0.010683, 0.005112, 0.009517, -0.004349, 0.002514, 0.000758, -0.017793, 0.000128, 0.002854, -0.001957, 0.008359, -0.004169, -0.013757, 0.008577, -0.002524, -0.002986, -0.001119, -0.001829, -0.004902, 0.004442, -0.003725, 0.0034, 0.003644, -0.005603, -0.000284, 0.001393, 0.010593, -0.003059, -0.003491, -0.00309, -0.001543, 0.001437, 0.001152, 0.00267, -0.006628, 0.002082, 0.006905, 0.006043, -0.000944, -0.001868, -0.001481, -0.002612, -0.001993, 0.00552, -0.005474, -0.001787, 0.009102, 0.004479, -0.006543, 0.001731, -0.006485, -0.004623, -0.003325, 0.007354, 0.000886, 0.014422, -0.002723, -0.0071, -0.005268, -0.00335, 0.001565, -0.002715, -0.00427, 0.002225, -0.001697, 0.00156, 0.004674, -0.001933, -0.002074, 0.001812, -0.006113, -0.00833, 0.00754, -0.002403, -0.002634, 0.005869, -0.001237, 0.007137, 0.010061, -0.00665, 0.008361, 0.005776, 0.00215, -0.002221, 0.001695, -0.007252, 0.000344, -0.005948, 0.000508, 0.008029, -0.008226, 0.000879, -0.001289, -0.003179, 0.003336, 0.003757, -0.011239, 0.006121, -0.009684, 0.000395, 0.014141, 0.004631, -0.010215, 0.000382, 0.002216]]}, "free_energy": -616.45602077, "key_value_pairs": {"perms_num": 6}, "mtime": 25.336416825145754, "numbers": {"__ndarray__": [[84], "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, 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__": [[84, 3], "float64", [7.34315, 13.25461, 12.69281, 5.15172, 10.84279, 10.82628, 6.08375, 11.52035, 12.69163, 6.79095, 13.6878, 9.00402, 7.70044, 14.3503, 10.82734, 5.50098, 11.91504, 9.00321, 10.41899, 11.77174, 5.3818, 12.59428, 12.07467, 13.69024, 8.44537, 9.05611, 5.37977, 13.14298, 13.75199, 10.83338, 8.82621, 6.88985, 13.68644, 7.40181, 5.85316, 10.82965, 10.49478, 8.31135, 5.24388, 14.54837, 12.08032, 10.83024, 11.75998, 10.05345, 5.24575, 9.42497, 5.0312, 10.82671, 14.19629, 11.00467, 12.66164, 10.33947, 5.69651, 12.65863, 11.17797, 6.70258, 6.53659, 14.76472, 10.82056, 9.07216, 14.11905, 8.8443, 12.43383, 12.37087, 6.43827, 12.43336, 13.50079, 9.90061, 6.53855, 10.69376, 5.21386, 9.07051, 7.84384, 12.54261, 12.01251, 6.24229, 10.77503, 10.66267, 6.91581, 11.26522, 12.01124, 7.43196, 12.84597, 9.32157, 8.10215, 13.33414, 10.6647, 6.49946, 11.56424, 9.32013, 9.61638, 13.43224, 10.59301, 8.42615, 12.56505, 8.20751, 9.24173, 12.28305, 12.54731, 7.59426, 10.0155, 12.54526, 7.07439, 10.70618, 8.2052, 6.61803, 9.30517, 10.58949, 10.2569, 12.93603, 11.77519, 8.11048, 11.37453, 7.4751, 7.28711, 8.8492, 11.77138, 8.78128, 9.98157, 13.26464, 7.10484, 9.31828, 8.1839, 9.64005, 11.16358, 13.26586, 9.75558, 12.96523, 8.18727, 10.37573, 13.41596, 9.43063, 6.86695, 8.58811, 9.42646, 9.01155, 10.71975, 6.6561, 11.59697, 12.60102, 11.83504, 8.01966, 7.67796, 11.83076, 10.98339, 10.73248, 13.2664, 11.71839, 12.98114, 9.43651, 10.72313, 12.25779, 7.44289, 9.6057, 8.83686, 13.26559, 8.07729, 8.61618, 7.4404, 7.69555, 7.44553, 9.4322, 10.38842, 11.26876, 6.37409, 12.12732, 11.57884, 12.80996, 8.91445, 9.24086, 6.37215, 12.53711, 12.83123, 10.67736, 9.15405, 7.48783, 12.80691, 8.09083, 6.71326, 10.67303, 10.97274, 9.29174, 13.22472, 11.93131, 12.22566, 8.22777, 8.48006, 7.47496, 8.22384, 10.40656, 8.71266, 6.26135, 13.56178, 11.62024, 10.69282, 11.35094, 10.0125, 6.2629, 9.55836, 6.11144, 10.68868, 13.29896, 10.81775, 12.05871, 10.23985, 6.60804, 12.05616, 11.98318, 8.55713, 12.66888, 12.85502, 11.22223, 8.13092, 9.71979, 6.90546, 8.12753, 10.78327, 7.5005, 7.19596, 13.69171, 10.80872, 9.34821, 13.18063, 9.24759, 12.00452, 11.69659, 7.20532, 12.00363, 12.6196, 10.02762, 7.19769, 10.3722, 6.23789, 9.34488, 12.61974, 8.94588, 8.24666, 12.99221, 8.69561, 10.61499, 11.58254, 7.13016, 9.44467, 12.16462, 7.55542, 10.61436, 11.81221, 7.83403, 8.24551, 13.21785, 9.38182, 9.44599]]}, "stress": {"__ndarray__": [[6], "float64", [0.00011119248507761024, 0.00010591840986623887, 8.595182217253835e-05, 2.6351651529479116e-05, -1.0254799493826194e-05, -3.457796055739325e-05]]}, "unique_id": "54b42cd9ee5dcdcff7992c5c237e8725", "user": "mse-gucc"}, "ids": [1], "nextid": 2}