{"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": 20.635554762749077, "energy": -650.82712288, "forces": {"__ndarray__": [[96, 3], "float64", [-0.003087, 0.009238, -0.003398, -0.00179, -0.010351, -0.002165, -0.005265, 0.006039, 0.005902, -0.003119, 0.000797, -0.009532, 0.005409, 0.001745, 0.003049, 0.00051, -0.009266, 0.00334, 0.00406, 0.007695, 0.005873, -0.008308, -0.005156, 0.00068, 0.003325, -0.001742, -0.007555, -0.0013, -0.00837, 0.013602, 0.007456, 0.008345, 0.000431, -0.007235, -0.002973, -0.011965, 0.016857, -0.005681, 0.007644, -0.001175, 0.007225, -0.000887, 0.013434, 0.0014, -0.012906, -0.004308, 0.002634, 0.003612, -0.002392, 0.003373, 0.005861, 0.001551, -0.017755, -0.002805, 0.004308, -0.002634, -0.003612, 0.002392, -0.003373, -0.005861, -0.016857, 0.005681, -0.007644, -0.001551, 0.017755, 0.002805, -0.013434, -0.0014, 0.012906, 0.001175, -0.007225, 0.000887, 0.0013, 0.00837, -0.013602, 0.007235, 0.002973, 0.011965, -0.007456, -0.008345, -0.000431, -0.00051, 0.009266, -0.00334, -0.003325, 0.001742, 0.007555, 0.008308, 0.005156, -0.00068, -0.005409, -0.001745, -0.003049, -0.00406, -0.007695, -0.005873, 0.003119, -0.000797, 0.009532, 0.003087, -0.009238, 0.003398, 0.005265, -0.006039, -0.005902, 0.00179, 0.010351, 0.002165, 0.013813, -0.011408, 0.004138, 0.007025, -0.023161, -0.006937, 0.00136, -0.006598, 0.008757, 0.013037, 0.000813, 0.008712, 0.009211, 0.011188, -0.000988, -0.004348, -0.005623, -0.013714, -0.004807, 0.003939, -0.023557, -0.009407, 0.000719, -0.01565, -0.005648, 0.020839, 0.001297, 0.021815, 0.021463, 0.014507, -0.003155, -0.020772, 0.00119, -0.014528, 0.017293, 0.0101, -0.021222, 0.000796, 0.010506, -0.02181, 0.028159, 0.020229, 0.015538, -0.041016, -0.014402, 0.002561, -0.026081, -0.012748, 0.002618, -0.007791, 0.002286, -0.018794, 0.015159, -0.005459, -0.009015, 0.004267, 0.0253, 0.010947, -0.003696, -0.005302, 0.007375, 0.00526, -0.011567, 0.008536, -0.018663, -0.028294, 0.037693, 0.005147, -9.2e-05, -0.03825, 0.040798, 0.016805, -0.01019, -0.005527, 0.002585, 0.000715, 0.014534, -0.003985, -0.00407, 0.011615, 0.000927, 0.013331, 0.018112, 0.010187, -0.007378, -0.003565, -0.015381, -0.00632, 0.005182, -0.0095, -0.013331, -0.018112, -0.010187, 0.007378, 0.003565, 0.015381, 0.01019, 0.005527, -0.002585, 0.00632, -0.005182, 0.0095, 0.00407, -0.011615, -0.000927, -0.000715, -0.014534, 0.003985, -0.008536, 0.018663, 0.028294, 0.03825, -0.040798, -0.016805, -0.037693, -0.005147, 9.2e-05, 0.018794, -0.015159, 0.005459, -0.007375, -0.00526, 0.011567, -0.002561, 0.026081, 0.012748, -0.010947, 0.003696, 0.005302, -0.002618, 0.007791, -0.002286, 0.009015, -0.004267, -0.0253, 0.02181, -0.028159, -0.020229, -0.015538, 0.041016, 0.014402, 0.021222, -0.000796, -0.010506, 0.005648, -0.020839, -0.001297, 0.014528, -0.017293, -0.0101, 0.003155, 0.020772, -0.00119, 0.009407, -0.000719, 0.01565, -0.021815, -0.021463, -0.014507, 0.004807, -0.003939, 0.023557, -0.00136, 0.006598, -0.008757, 0.004348, 0.005623, 0.013714, -0.009211, -0.011188, 0.000988, -0.013037, -0.000813, -0.008712, -0.013813, 0.011408, -0.004138, -0.007025, 0.023161, 0.006937]]}, "free_energy": -650.92851919, "key_value_pairs": {"perms_num": 6}, "mtime": 25.583928307004445, "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", [6.07906, 11.72081, 12.33284, 7.42687, 14.04644, 10.88813, 5.6526, 12.11015, 9.33609, 9.63951, 14.8109, 10.8538, 7.63176, 13.46267, 7.54137, 8.89758, 13.309, 13.39139, 6.69197, 9.85812, 13.61195, 5.98106, 10.91576, 7.34865, 5.31158, 9.15297, 10.99244, 9.34068, 11.52077, 14.65871, 9.6999, 14.30803, 7.59408, 5.53494, 8.11067, 9.02661, 11.44525, 10.84466, 14.6563, 12.24423, 14.20934, 9.02033, 11.2166, 13.19861, 6.42996, 9.49881, 8.6075, 14.63856, 7.1508, 7.98656, 6.60247, 6.83506, 6.3237, 9.03325, 10.50119, 11.3925, 5.36144, 12.8492, 12.01344, 13.39753, 8.55475, 9.15534, 5.3437, 13.16494, 13.6763, 10.96675, 8.7834, 6.80139, 13.57004, 7.75577, 5.79066, 10.97967, 10.65932, 8.47923, 5.34129, 14.46506, 11.88933, 10.97339, 10.3001, 5.69197, 12.40592, 11.10242, 6.691, 6.60861, 14.68842, 10.84703, 9.00756, 14.01894, 9.08424, 12.65135, 12.36824, 6.53733, 12.45863, 13.30803, 10.14188, 6.38805, 10.36049, 5.1891, 9.1462, 13.92094, 8.27919, 7.66716, 14.3474, 7.88985, 10.66391, 12.57313, 5.95356, 9.11187, 8.13697, 12.16192, 11.76154, 6.75326, 10.65823, 10.53577, 7.00407, 11.22617, 11.91225, 7.81446, 12.47696, 9.42287, 8.14514, 13.20183, 10.6668, 6.62973, 11.54311, 9.3594, 9.61495, 13.71033, 10.65039, 8.32957, 12.73909, 8.0528, 9.22019, 12.44591, 12.74104, 7.40611, 9.9854, 12.75938, 6.84958, 10.75613, 8.0362, 6.38049, 9.22113, 10.63967, 10.27863, 12.95766, 11.80158, 8.10641, 11.38416, 7.43658, 7.2647, 8.81556, 11.78801, 8.81341, 10.04052, 13.20324, 7.12917, 9.32595, 8.27268, 9.58915, 11.24936, 13.60254, 9.75024, 13.27913, 8.02983, 10.32186, 13.34941, 9.40553, 6.55204, 8.45602, 9.33789, 9.01555, 10.70359, 6.74613, 11.54289, 12.54692, 11.78225, 8.06129, 7.75015, 11.79568, 11.09399, 10.76093, 13.61443, 11.81764, 13.2276, 9.34619, 10.84178, 12.49767, 7.19422, 9.58882, 8.79926, 13.53977, 7.8857, 8.4884, 7.28135, 7.47475, 7.17057, 9.33236, 10.41118, 11.20074, 6.46023, 12.1143, 11.5116, 12.71865, 8.90601, 9.23907, 6.38557, 12.52525, 12.82943, 10.66764, 9.15822, 7.50233, 12.80578, 8.18236, 6.7724, 10.65381, 10.98445, 9.29641, 13.25387, 11.93871, 12.24985, 8.20432, 8.45711, 7.45308, 8.21775, 10.41085, 8.75064, 6.39746, 13.44796, 11.54398, 10.66211, 11.18659, 9.95948, 6.79676, 9.67814, 6.65059, 10.59447, 12.87083, 10.67405, 11.72732, 10.24976, 6.72087, 11.97017, 11.89359, 8.61584, 12.56342, 12.7353, 11.18444, 8.21199, 9.72137, 7.04234, 8.19842, 10.77981, 7.55409, 7.25896, 13.61951, 10.77887, 9.36033, 13.15042, 9.24387, 11.9638, 11.67043, 7.26091, 11.9472, 12.59389, 10.0146, 7.24062, 10.38505, 6.28967, 9.34961, 12.99593, 8.77383, 8.08775, 13.37027, 8.45689, 10.6406, 11.85486, 6.79817, 9.3332, 12.18554, 7.52304, 10.57713, 11.86303, 7.83808, 8.23846, 13.24674, 9.34177, 9.46423]]}, "stress": {"__ndarray__": [[6], "float64", [9.266144448286286e-05, 7.102837385255148e-05, 6.54671892213895e-05, -3.432830019235792e-06, -1.371259554956552e-05, -2.768733448241813e-05]]}, "unique_id": "6a759fece7113061781c53cef4a6dab5", "user": "mse-gucc"}, "ids": [1], "nextid": 2}