{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [15.269612238, -0.303159779, 0.562860392, -0.301776703, 15.174217292, -0.308396508, 0.561997536, -0.309661231, 15.972132967]]}, "ctime": 20.602646722443275, "energy": -587.30984341, "forces": {"__ndarray__": [[78, 3], "float64", [-0.070438, 0.172856, 0.127674, -0.025555, -0.023942, 0.025156, 0.005569, 0.071825, 0.206482, 0.371388, 0.024414, -0.115005, 0.072793, 0.020693, 0.162869, 0.055722, -0.152426, 0.017955, -0.124139, -0.270532, -0.02937, -0.055339, -0.152842, 0.037286, 0.011649, 0.058785, -0.113289, 0.044724, 0.083366, 0.018871, -0.013368, -0.063552, -0.094206, -0.027659, 0.033332, 0.13742, 0.048397, -0.053752, 0.117911, -0.021184, 0.092469, 0.025245, -0.291284, -0.013037, -0.062325, 0.09919, -0.28416, 0.112019, -0.048747, 0.193748, -0.152108, -0.168722, -0.076186, 0.050913, 0.094467, -0.004708, -0.057731, 0.159193, -0.001158, -0.016523, -0.114808, 0.037769, 0.174824, 0.226396, 0.269675, 0.02072, -0.19441, -0.105592, -0.005377, 0.1708, -0.010631, -0.033575, 0.436531, -0.078519, -0.027267, -0.151191, -0.005276, -0.052236, 0.249546, -0.265215, 0.140459, 0.118203, 0.107606, -0.298874, 0.141879, 0.098472, -0.164215, 0.009475, -0.077156, 0.057483, -0.363643, -0.277773, 0.111982, 0.04003, 0.186256, -0.096583, 0.019629, -0.024733, -0.21371, 0.030606, -0.038771, -0.203288, 0.159306, -0.062972, -0.011063, -0.028981, -0.103385, -0.111812, -0.014329, -0.034201, 0.08697, -0.108936, -0.080344, -0.092111, -0.015079, 0.003644, -0.137175, -0.064306, -0.064754, 0.010311, -0.085827, -0.19286, 0.104813, -0.308433, 0.16616, -0.111767, 0.188436, 0.168205, -0.188535, 0.026843, 0.137807, 0.066245, -0.157763, -0.03373, -0.062055, -0.269557, 0.260998, 0.005491, 0.144915, -0.282585, 0.118922, 0.119049, -0.251023, 0.013096, -0.135726, -0.14036, -0.01648, -0.066228, -0.003265, 0.036307, -0.004885, 0.029129, 0.056733, 0.054538, -0.12992, 0.065575, -0.01769, 0.132598, 0.101427, 0.04801, 0.221903, -0.032762, 0.010338, -0.007495, 0.020615, 0.109659, 0.056972, 0.08579, -0.556173, 0.231309, -0.248009, 0.214149, -0.635825, 0.498036, -0.056909, 0.020366, 0.025448, -0.105389, -0.073249, -0.01727, -0.11479, -0.103654, 0.009144, 0.078479, -0.057116, -0.111031, -0.252937, -0.075555, 0.001866, 0.152614, 0.160249, 0.184678, -0.100217, 0.027172, -0.028608, 0.264393, -0.125885, 0.183919, -0.344007, 0.360368, -0.211671, -0.133699, -0.069031, 0.115053, -0.152459, 0.018286, -0.207403, 0.347327, 0.054912, -0.108445, 0.127913, -0.202665, -0.074284, 0.00127, 0.295072, -0.088299, -0.098092, 0.244827, 0.096373, 0.257019, 0.367824, 0.093187, 0.24723, 0.258331, 0.281636, 0.106998, -0.23058, -0.390793, -0.124137, 0.216609, 0.213231, -0.077637, 0.056407, -0.03488]]}, "free_energy": -587.57256254, "key_value_pairs": {"perms_num": 1}, "mtime": 25.586660968824656, "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", [4.72105, 10.36687, 10.37573, 2.90849, 7.98947, 8.70869, 3.37168, 9.11801, 6.83647, 4.10318, 7.119, 11.49029, 5.2617, 9.10312, 4.33051, 3.8867, 6.10817, 5.34313, 8.14351, 12.14597, 7.30589, 10.82096, 11.01105, 9.14231, 5.4529, 2.9985, 8.81588, 8.80148, 6.35271, 12.81227, 10.45792, 10.67638, 5.77161, 9.76124, 7.35683, 3.58785, 7.9589, 3.10159, 10.66304, 11.83471, 8.92893, 5.8759, 11.75993, 6.51102, 10.87886, 10.03729, 3.88413, 10.77238, 8.56263, 2.43975, 7.35649, 11.9248, 5.82449, 5.88376, 5.42941, 9.65236, 9.90292, 4.00366, 7.88817, 8.53242, 4.77517, 8.32573, 9.74974, 5.39938, 9.7324, 7.33571, 5.89833, 10.23065, 8.56799, 4.3212, 8.6598, 7.20714, 7.16945, 10.75423, 8.68475, 6.22045, 9.76716, 6.20838, 6.74169, 9.60575, 10.67686, 4.94245, 7.17816, 10.7413, 4.90111, 7.84207, 6.09125, 4.38454, 6.40891, 8.51083, 7.75067, 10.33502, 9.95062, 5.80825, 8.68246, 5.21745, 4.89428, 6.00612, 9.75053, 6.32097, 7.23991, 11.39152, 4.78332, 6.37903, 5.95433, 7.11512, 8.46795, 11.4047, 7.54319, 10.26814, 6.26098, 8.06251, 11.03761, 7.48367, 4.72356, 5.70299, 7.32826, 7.0303, 7.94048, 4.72602, 9.10197, 10.00396, 10.06621, 5.79548, 4.91443, 9.82549, 8.49208, 8.10421, 11.53625, 9.42502, 10.38909, 7.61969, 8.58081, 9.5986, 5.60671, 7.18139, 6.146, 11.40166, 6.06118, 5.75971, 5.37443, 5.58546, 4.625, 7.35934, 8.31476, 8.44917, 4.81911, 9.44814, 8.82413, 10.80845, 7.06757, 6.49504, 4.74278, 10.10211, 10.17793, 8.9184, 6.92591, 4.98522, 10.625, 6.0072, 3.95617, 8.64984, 8.59778, 6.59278, 11.73915, 9.909, 9.85886, 6.29834, 6.45759, 4.65004, 6.19759, 8.43696, 6.08535, 4.77587, 10.82649, 8.82147, 8.94609, 9.33555, 7.32112, 4.62597, 7.5105, 3.78707, 8.69498, 10.5357, 8.15242, 10.1242, 8.0041, 4.0548, 10.08891, 9.59275, 5.95245, 10.84471, 10.87275, 8.62373, 6.35311, 7.76923, 4.19741, 6.23239, 8.78746, 4.97301, 5.5778, 11.16091, 8.1097, 7.75945, 10.81042, 6.66623, 10.29507, 9.42754, 4.61013, 10.2008, 10.37703, 7.37123, 5.68132, 8.35933, 3.53459, 7.49655, 10.9589, 6.13681, 6.35862, 10.89202, 5.98244, 8.92013, 9.67129, 4.31428, 7.60632, 10.10955, 4.83928, 8.86113, 9.97003, 4.97756, 6.41954, 11.21205, 6.7127, 7.75786]]}, "stress": {"__ndarray__": [[6], "float64", [0.0014076974852334583, 0.0017814390516913477, 0.0012675131902661204, -0.0005509941841238481, -0.0005854722805352273, 1.8893048124048624e-05]]}, "unique_id": "8c60a210d251c104ddb4ff6dfd34837a", "user": "mse-gucc"}, "ids": [1], "nextid": 2}