{"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": 20.602646515805944, "energy": -592.69183691, "forces": {"__ndarray__": [[78, 3], "float64", [0.001238, 0.000201, -0.000106, 0.005408, 0.000537, 0.001534, 0.000515, 0.003093, -0.002105, -0.000108, -0.001391, 0.002836, 0.002652, 0.00159, -0.000453, 0.002805, -0.005134, 0.001942, -0.000938, -0.004709, -0.000887, -0.001096, 0.00131, 0.000669, -0.001189, 0.001554, -0.000131, 0.001096, -0.00131, -0.000669, 0.000938, 0.004709, 0.000887, 0.001189, -0.001554, 0.000131, -0.002805, 0.005134, -0.001942, -0.002652, -0.00159, 0.000453, 0.000108, 0.001391, -0.002836, -0.000515, -0.003093, 0.002105, -0.001238, -0.000201, 0.000106, -0.005408, -0.000537, -0.001534, 0.002138, 0.001994, -0.002711, -0.002394, 0.004257, -0.003475, -0.001764, 0.002525, -0.003371, -0.002615, -0.000695, -0.001937, -0.00093, 0.000419, -0.002253, 0.001621, 0.000542, 0.004916, 0.0009, -0.000256, 0.000503, 0.00355, 0.004517, -0.001704, 0.005305, -0.004246, 0.00373, 0.003133, -0.006918, 0.004764, -0.001231, -0.005721, 0.002137, -0.001472, -0.000704, -0.005169, -0.002578, 0.00032, 0.001174, -0.000493, 0.002225, 0.000346, 0.004224, 0.004996, -0.001245, 0.003017, 0.002331, -0.002069, -0.000436, 0.003005, -0.000644, -0.002736, 0.005342, -0.001918, -0.003053, -0.002936, -0.000602, -0.001434, 0.004164, 0.005101, -0.000399, 0.004969, 0.003889, -0.005072, 0.001962, 0.000197, -0.003978, -0.001156, 0.003287, -0.003009, -0.00012, -0.002473, 0.003628, 0.002988, 0.001801, -0.00126, -0.000452, -0.003661, 0.001425, -0.000812, -0.000366, -0.001684, -0.005933, -0.000643, 0.001376, 0.004213, -0.001861, -0.00118, 0.003095, -0.002909, 0.001684, 0.005933, 0.000643, -0.001376, -0.004213, 0.001861, -0.003628, -0.002988, -0.001801, 0.00118, -0.003095, 0.002909, -0.001425, 0.000812, 0.000366, 0.00126, 0.000452, 0.003661, 0.005072, -0.001962, -0.000197, 0.003009, 0.00012, 0.002473, 0.003978, 0.001156, -0.003287, 0.002736, -0.005342, 0.001918, 0.000399, -0.004969, -0.003889, -0.003017, -0.002331, 0.002069, 0.001434, -0.004164, -0.005101, 0.000436, -0.003005, 0.000644, 0.003053, 0.002936, 0.000602, 0.000493, -0.002225, -0.000346, -0.004224, -0.004996, 0.001245, 0.002578, -0.00032, -0.001174, -0.005305, 0.004246, -0.00373, 0.001472, 0.000704, 0.005169, 0.001231, 0.005721, -0.002137, -0.00355, -0.004517, 0.001704, -0.003133, 0.006918, -0.004764, -0.0009, 0.000256, -0.000503, 0.001764, -0.002525, 0.003371, -0.001621, -0.000542, -0.004916, 0.00093, -0.000419, 0.002253, 0.002615, 0.000695, 0.001937, -0.002138, -0.001994, 0.002711, 0.002394, -0.004257, 0.003475]]}, "free_energy": -592.84254817, "key_value_pairs": {"perms_num": 2}, "mtime": 25.58254020837928, "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", [7.26621, 13.24878, 12.57535, 5.22152, 10.92038, 10.88659, 5.65865, 12.06988, 9.02648, 9.4115, 14.76779, 10.99454, 7.24669, 12.03487, 6.40049, 10.52722, 14.82959, 9.06443, 11.28724, 10.99163, 14.67309, 7.16543, 7.96708, 6.5491, 6.68974, 6.39742, 9.14226, 12.83457, 12.03292, 13.4509, 8.71276, 9.00837, 5.32691, 13.31026, 13.60258, 10.85774, 9.47278, 5.17041, 10.93557, 12.75331, 7.96513, 13.59951, 10.5885, 5.23221, 9.00546, 14.34135, 7.93012, 10.97352, 12.73379, 6.75122, 7.42465, 14.77848, 9.07962, 9.11341, 7.85244, 12.50755, 11.99002, 6.29209, 10.76609, 10.65083, 7.15329, 11.17905, 11.83366, 7.7138, 12.55037, 9.43359, 8.2398, 13.01446, 10.59878, 6.58301, 11.54032, 9.32441, 9.58117, 13.72519, 10.66568, 8.41869, 12.60839, 8.17823, 9.26112, 12.31003, 12.59392, 7.61616, 10.04189, 12.47864, 7.05587, 10.69412, 8.15361, 6.5634, 9.26362, 10.5758, 10.26317, 12.96197, 11.7892, 7.87031, 11.5569, 7.18677, 7.21882, 8.85169, 11.75629, 8.80447, 10.04084, 13.27347, 7.10331, 9.33588, 8.20439, 9.613, 11.19675, 13.33223, 9.73037, 13.04123, 8.16465, 10.39888, 13.76376, 9.33465, 6.79858, 8.58504, 9.39607, 8.99446, 10.7161, 6.63153, 11.57558, 12.60648, 11.81086, 8.09145, 7.71991, 11.7313, 11.05843, 10.78409, 13.61019, 11.75112, 13.07198, 9.39673, 10.70222, 12.29055, 7.46842, 9.68177, 8.88935, 13.24253, 7.87866, 8.45032, 7.24309, 7.44808, 7.1834, 9.34914, 10.31823, 11.11065, 6.75747, 12.12134, 11.54968, 12.75691, 8.94157, 9.21591, 6.38981, 12.55192, 12.8166, 10.65086, 9.29778, 7.70945, 12.53158, 8.24888, 6.92802, 10.60327, 11.00554, 9.2839, 13.36847, 11.90855, 12.28009, 8.2687, 8.42442, 7.39352, 8.18914, 10.387, 8.80325, 6.66777, 13.20142, 11.41496, 10.60393, 11.19553, 9.95916, 6.72653, 9.60112, 6.23624, 10.66535, 12.89669, 10.66412, 11.79561, 10.26963, 6.95877, 11.83535, 12.12969, 8.4431, 12.81323, 12.78118, 11.14831, 8.24371, 9.73683, 7.03803, 8.2108, 10.73888, 7.68997, 7.40608, 13.4366, 10.73638, 9.4242, 12.94413, 9.30588, 11.84639, 11.58131, 7.39161, 11.82177, 12.38384, 9.95811, 7.52136, 10.41883, 6.27481, 9.33432, 12.84671, 8.82095, 8.16634, 13.41699, 8.45968, 10.67559, 11.7602, 6.98554, 9.40122, 12.2862, 7.44963, 10.56641, 12.14756, 7.49245, 8.00998, 13.70791, 9.23391, 9.34917]]}, "stress": {"__ndarray__": [[6], "float64", [7.706391317728058e-05, 8.08649922349435e-05, 8.401695434351454e-05, -8.675697684977729e-06, 4.1193960230829507e-07, 1.1609206974142861e-06]]}, "unique_id": "2c7c4602c74910647e0f62a94f0b517c", "user": "mse-gucc"}, "ids": [1], "nextid": 2}