{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [18.201856021, 0.0, 0.668446534, 0.0, 16.458975341, 0.0, 0.666513014, 0.0, 15.895168781]]}, "ctime": 20.60264473277486, "energy": -599.2772292, "forces": {"__ndarray__": [[78, 3], "float64", [0.088778, 0.179389, 0.161461, -0.123808, -0.045809, 0.014233, 0.282245, 0.008369, 0.001537, 0.32548, 0.03268, 0.247845, -0.183536, 0.015154, -0.148693, 0.035043, -0.121763, -0.00394, -0.32548, 0.03268, -0.247845, 0.183536, 0.015154, 0.148693, 0.006248, 0.160041, -0.72347, -0.006248, 0.160041, 0.72347, -0.088778, 0.179389, -0.161461, -0.149918, 0.047365, -0.057635, -0.108634, -0.220968, 0.313219, -0.282245, 0.008369, -0.001537, 0.108634, -0.220968, -0.313219, 0.123808, -0.045809, -0.014233, -0.035043, -0.121763, 0.00394, 0.149918, 0.047365, 0.057635, -0.142371, -0.577958, -0.125555, 0.0164, 0.205137, 0.166305, -0.158228, -0.139767, 0.003011, 0.000976, 0.193213, -0.350422, -0.527955, 0.41686, -0.095371, 0.168073, -0.186177, -0.230587, -0.070327, -0.369367, 0.241803, 0.36502, -0.093831, -0.179701, 0.076128, 0.263763, 0.127762, -0.656209, 0.096372, 0.273026, 0.259511, 0.459803, 0.283546, -0.179624, -0.105738, -0.648987, 0.206887, 0.196607, -0.089763, -0.144592, 0.015854, -0.06427, 0.00498, -0.140625, -0.033312, -0.511881, 0.267125, -0.334816, -0.366271, -0.251141, 0.017342, 0.179082, 0.278843, 0.049508, -0.206887, 0.196607, 0.089763, 0.070327, -0.369367, -0.241803, 0.004702, -0.144194, -0.300745, -0.224811, 0.384123, -0.283349, -0.36502, -0.093831, 0.179701, 0.177716, -0.090027, -0.189709, 0.224811, 0.384123, 0.283349, 0.527955, 0.41686, 0.095371, -0.076128, 0.263763, -0.127762, 0.183298, 0.209523, 0.456867, -0.053318, -0.178046, 0.197874, 0.090451, -0.523794, 0.312001, -0.179082, 0.278843, -0.049508, 0.144592, 0.015854, 0.06427, -0.255837, -0.005528, -0.107507, -0.000976, 0.193213, 0.350422, 0.440809, 0.009611, 0.665952, 0.05165, -0.528091, -0.055226, 0.255837, -0.005528, 0.107507, 0.142371, -0.577958, 0.125555, 0.082662, 0.034664, 0.142053, -0.183298, 0.209523, -0.456867, -0.168073, -0.186177, 0.230587, 0.511881, 0.267125, 0.334816, 0.083336, 0.182886, -0.114258, -0.259511, 0.459803, -0.283546, 0.009818, 0.065441, 0.12134, 0.053318, -0.178046, -0.197874, 0.158228, -0.139767, -0.003011, -0.009818, 0.065441, -0.12134, -0.440809, 0.009611, -0.665952, -0.0164, 0.205137, -0.166305, 0.366271, -0.251141, -0.017342, -0.082662, 0.034664, -0.142053, 0.656209, 0.096372, -0.273026, -0.083336, 0.182886, 0.114258, -0.00498, -0.140625, 0.033312, -0.004702, -0.144194, 0.300745, -0.05165, -0.528091, 0.055226, -0.090451, -0.523794, -0.312001, -0.177716, -0.090027, 0.189709, 0.179624, -0.105738, 0.648987]]}, "free_energy": -599.2772292, "key_value_pairs": {"perms_num": 2}, "mtime": 25.586837881055835, "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", [6.48364, 11.59811, 10.47177, 4.58736, 9.24609, 8.63409, 5.32334, 9.72399, 10.69855, 8.20078, 11.36669, 11.88698, 7.01805, 10.19529, 4.55138, 5.53995, 7.25424, 5.47955, 10.66758, 11.36669, 4.67663, 11.85032, 10.19529, 12.01223, 8.38382, 7.18549, 3.69977, 10.48455, 7.18549, 12.86385, 12.38473, 11.59811, 6.09185, 8.68996, 3.36542, 9.08705, 9.75123, 4.09973, 10.90158, 13.54503, 9.72399, 5.86506, 9.11714, 4.09973, 5.66203, 14.281, 9.24609, 7.92952, 13.32842, 7.25424, 11.08406, 10.17841, 3.36542, 7.47657, 7.13572, 10.79088, 10.11731, 5.66105, 9.01482, 8.67641, 6.22568, 9.50665, 10.09217, 7.21939, 10.7445, 7.5745, 7.70021, 11.18518, 8.78121, 6.33245, 9.60482, 7.46893, 9.02962, 11.65315, 8.86237, 8.00941, 10.82813, 6.38008, 8.42884, 10.72088, 11.0284, 6.88649, 8.25098, 10.64117, 6.57927, 8.94901, 6.29735, 5.94465, 7.52358, 8.67148, 9.55301, 11.26435, 10.13601, 7.54086, 9.75357, 5.41672, 6.54541, 7.11158, 9.88691, 8.01225, 8.19483, 11.42721, 6.40323, 7.48325, 6.13963, 8.86642, 9.35556, 11.48845, 9.31536, 11.26435, 6.42761, 9.83875, 11.65315, 7.70124, 6.26287, 6.84311, 7.52069, 8.71801, 8.93718, 4.97223, 10.85895, 10.82813, 10.18353, 7.35762, 5.95069, 9.93429, 10.15036, 8.93718, 11.59139, 11.16816, 11.18518, 7.7824, 10.43953, 10.72088, 5.53522, 8.80322, 7.01162, 11.50399, 7.67493, 6.79931, 5.62893, 7.17165, 5.73939, 7.56673, 10.00194, 9.35556, 5.07517, 11.32751, 9.75357, 11.1469, 8.65439, 7.44213, 4.72534, 11.64898, 10.7445, 8.98911, 8.48994, 5.89839, 10.77854, 7.67156, 5.24906, 8.75026, 10.21398, 7.44213, 11.83828, 11.73265, 10.79088, 6.44631, 8.00532, 5.73163, 6.38906, 10.06515, 7.01162, 5.05963, 12.53592, 9.60482, 9.09468, 10.85612, 8.19483, 5.1364, 8.95228, 4.41837, 8.90181, 12.2891, 8.94901, 10.26626, 9.56672, 4.95838, 10.25162, 11.19344, 6.79931, 10.93468, 12.64269, 9.50665, 6.47145, 9.30165, 4.95838, 6.312, 10.37843, 5.89839, 5.78508, 13.20731, 9.01482, 7.88721, 12.46514, 7.48325, 10.42399, 10.86305, 5.73163, 10.17455, 11.98188, 8.25098, 5.92245, 9.91609, 4.41837, 7.6618, 12.32296, 7.11158, 6.67671, 12.6055, 6.84311, 9.04293, 11.19681, 5.24906, 7.81336, 11.69671, 5.73939, 8.99689, 11.51075, 5.95069, 6.62933, 12.92372, 7.52358, 7.89213]]}, "stress": {"__ndarray__": [[6], "float64", [-0.0006686029405828664, -0.0017801845083570452, -0.0037489062828796457, -0.0, -0.0011414659134689079, -0.0]]}, "unique_id": "4621c9d6f752e683dc0de07376e8f3b5", "user": "mse-gucc"}, "ids": [1], "nextid": 2}