{"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": 20.635547328642676, "energy": -653.18657735, "forces": {"__ndarray__": [[96, 3], "float64", [0.010981, 0.002575, -0.015682, 0.012254, -0.002537, -0.000413, -0.000904, 0.010516, 0.006323, -0.006316, 0.01254, 0.007139, 0.008572, -0.016176, 0.002259, -0.012619, 0.003987, 0.000708, 0.006296, -0.008966, -0.00436, 0.009817, 0.001709, -0.003746, -0.011826, -0.000772, 0.004181, 0.002771, -0.006039, -0.010374, -0.009817, 0.001709, 0.003746, 0.000904, 0.010516, -0.006323, -0.000239, -0.013251, 0.00645, 0.002991, 0.005652, -0.011201, 0.006316, 0.01254, -0.007139, 0.000836, -0.007054, 0.007489, -0.002991, 0.005652, 0.011201, -0.010981, 0.002575, 0.015682, -0.011416, 0.003488, 0.006561, -0.004685, -0.008485, -0.003049, -0.002771, -0.006039, 0.010374, -0.00032, 0.008223, 0.007433, -0.012474, 0.010897, 0.002133, 0.003246, 0.013479, 0.007397, 0.011416, 0.003488, -0.006561, -0.012254, -0.002537, 0.000413, 0.012619, 0.003987, -0.000708, 0.004685, -0.008485, 0.003049, 0.00032, 0.008223, -0.007433, -0.003246, 0.013479, -0.007397, -0.008572, -0.016176, -0.002259, 0.011826, -0.000772, -0.004181, 0.000239, -0.013251, -0.00645, 0.012474, 0.010897, -0.002133, -0.000836, -0.007054, -0.007489, -0.006296, -0.008966, 0.00436, 0.004886, -5.1e-05, -0.001824, 0.005184, 0.010018, 0.007826, -0.006092, -0.009341, -0.01138, 0.001952, -0.01938, -0.001508, -0.007131, 0.002923, 0.002602, -0.002313, 0.003135, -0.006766, -0.01116, 0.009881, -0.004714, 0.003988, 0.003319, 0.002535, -0.006486, -0.005551, 0.010495, 0.001756, 0.006136, 0.00901, 0.000209, -0.001773, -0.002717, -0.000147, 0.0106, 0.011017, -0.015598, 0.001018, 0.003374, 0.006407, 0.004429, 0.007613, 0.003402, 0.002472, 0.015641, 0.012303, 0.012748, -0.003902, 0.003928, -0.001318, 0.009973, 0.000351, -0.007283, 0.004943, 0.015598, 0.001018, -0.003374, 0.01116, 0.009881, 0.004714, 0.005939, -0.003796, 0.010528, -0.003417, -0.000888, -0.002439, -0.003988, 0.003319, -0.002535, -0.011716, -0.007099, -0.009174, 0.003417, -0.000888, 0.002439, 0.007131, 0.002923, -0.002602, 0.006486, -0.005551, -0.010495, -0.007315, -0.003132, -0.002844, 0.000429, 0.003665, -0.000402, 0.010886, 0.007792, -0.009048, -0.000351, -0.007283, -0.004943, -0.006407, 0.004429, -0.007613, 0.005185, -0.002494, 0.008121, -0.001952, -0.01938, 0.001508, 0.002477, -0.011033, -0.009007, 0.000598, -0.010421, -0.005087, -0.005185, -0.002494, -0.008121, -0.004886, -5.1e-05, 0.001824, -0.006058, 0.000367, -0.000158, 0.007315, -0.003132, 0.002844, 0.002313, 0.003135, 0.006766, -0.012303, 0.012748, 0.003902, -0.002269, 0.003707, 0.017105, -0.000209, -0.001773, 0.002717, 0.002564, -0.008437, -0.009531, -0.000429, 0.003665, 0.000402, 0.006092, -0.009341, 0.01138, -0.002564, -0.008437, 0.009531, -0.002477, -0.011033, 0.009007, -0.005184, 0.010018, -0.007826, -0.003928, -0.001318, -0.009973, 0.006058, 0.000367, 0.000158, -0.001756, 0.006136, -0.00901, 0.002269, 0.003707, -0.017105, -0.003402, 0.002472, -0.015641, -0.005939, -0.003796, -0.010528, -0.000598, -0.010421, 0.005087, -0.010886, 0.007792, 0.009048, 0.011716, -0.007099, 0.009174, 0.000147, 0.0106, -0.011017]]}, "free_energy": -653.18657735, "key_value_pairs": {"perms_num": 6}, "mtime": 25.590702803019358, "numbers": {"__ndarray__": [[96], "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, 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__": [[96, 3], "float64", [7.41553, 13.8001, 10.63701, 5.67154, 12.08791, 9.27894, 9.30664, 14.93327, 10.8418, 7.56078, 13.63195, 7.39351, 7.06028, 10.21165, 13.5834, 6.13757, 10.65225, 7.35522, 5.08091, 9.18193, 10.8544, 10.20434, 14.24443, 12.74884, 6.03275, 8.45215, 12.71881, 9.31316, 11.55636, 14.55386, 9.79566, 14.24443, 7.25116, 10.69336, 14.93327, 9.1582, 5.486, 7.87545, 8.97882, 8.33116, 10.94176, 5.67758, 12.43922, 13.63195, 12.60649, 7.17783, 6.61144, 12.46862, 11.66884, 10.94176, 14.32242, 12.58447, 13.8001, 9.36299, 9.51532, 8.49297, 14.84003, 7.43152, 8.4066, 6.36508, 10.68684, 11.55636, 5.44614, 9.07981, 6.57416, 13.60918, 7.71096, 5.98628, 10.41177, 7.81109, 6.3559, 7.64279, 10.48468, 8.49297, 5.15997, 14.32846, 12.08791, 10.72106, 13.86243, 10.65225, 12.64478, 12.56848, 8.4066, 13.63492, 10.92019, 6.57416, 6.39082, 12.18891, 6.3559, 12.35721, 12.93972, 10.21165, 6.4166, 13.96725, 8.45215, 7.28119, 14.514, 7.87545, 11.02118, 12.28904, 5.98628, 9.58823, 12.82217, 6.61144, 7.53138, 14.91909, 9.18193, 9.1456, 8.26175, 12.14492, 11.6719, 6.66144, 10.64012, 10.57972, 7.40626, 11.00236, 11.63922, 7.87844, 12.38014, 9.26422, 8.26871, 13.08708, 10.53061, 6.62077, 11.51785, 9.3597, 9.58693, 13.88786, 10.65867, 8.22648, 12.92059, 7.93135, 9.31668, 12.28298, 12.49444, 7.58341, 9.92609, 12.63873, 6.94814, 10.69259, 8.12548, 6.17053, 9.19811, 10.6734, 10.2664, 13.39133, 12.05021, 8.17434, 11.44293, 7.69331, 6.87045, 8.68497, 12.04876, 9.00667, 9.88485, 13.1166, 7.24255, 9.23424, 8.40666, 9.59731, 11.23104, 13.53118, 9.7336, 13.39133, 7.94979, 10.41307, 13.88786, 9.34133, 6.40015, 8.40615, 9.32708, 8.95904, 10.76904, 6.5875, 11.77352, 12.92059, 12.06865, 7.77926, 7.42379, 12.04032, 11.04096, 10.76904, 13.4125, 11.73129, 13.08708, 9.46939, 10.68332, 12.28298, 7.50556, 9.58084, 8.674, 13.74381, 8.00466, 8.53915, 7.31695, 7.71847, 7.73684, 9.3868, 10.40269, 11.23104, 6.46882, 11.82566, 11.44293, 12.30669, 9.22718, 9.32374, 6.88844, 12.12156, 12.38014, 10.73578, 9.16421, 7.41051, 12.89278, 8.16853, 6.98604, 10.6076, 10.77282, 9.32374, 13.11156, 11.73825, 12.14492, 8.3281, 8.31238, 7.25185, 8.06548, 10.41916, 8.674, 6.25619, 13.37923, 11.51785, 10.6403, 10.99333, 9.88485, 6.8834, 9.64223, 6.85446, 10.61755, 13.05186, 10.69259, 11.87452, 10.19881, 7.0778, 11.82153, 11.99534, 8.53915, 12.68305, 12.59374, 11.00236, 8.36078, 9.80119, 7.0778, 8.17847, 10.83579, 7.41051, 7.10722, 13.33856, 10.64012, 9.42028, 12.75745, 9.23424, 11.59334, 11.68762, 7.25185, 11.93452, 12.41659, 9.92609, 7.36127, 10.35777, 6.85446, 9.38245, 13.12955, 8.68497, 7.95124, 13.59985, 8.40615, 10.67292, 11.83147, 6.98604, 9.3924, 12.28153, 7.73684, 10.6132, 12.22074, 7.42379, 7.95968, 13.82947, 9.19811, 9.3266]]}, "stress": {"__ndarray__": [[6], "float64", [9.656862919566576e-05, 0.000111847843535828, 0.00013830560072044713, -0.0, 2.6482723221122666e-05, -0.0]]}, "unique_id": "5791f93c75e2cde938b3e5004f991a41", "user": "mse-gucc"}, "ids": [1], "nextid": 2}