{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [14.98178282, 0.0, 0.0, 0.0, 6.034257693, 0.036993626, 0.0, 0.323343936, 14.939704776]]}, "ctime": 20.020804895336674, "energy": -186.48877702, "forces": {"__ndarray__": [[30, 3], "float64", [0.0, 0.195721, 0.142192, 0.0, -0.075083, 0.204686, 0.0, -0.139817, -0.086893, 0.0, -0.047244, -0.336717, 0.0, 0.178181, 0.084499, 0.0, 0.045703, -0.036658, 0.0, 0.004948, -0.135958, 0.0, -0.175568, 0.120453, 0.0, 0.038258, 0.072925, 0.0, -0.058949, -0.068791, 0.0, -0.155207, 0.09593, 0.0, 0.08866, -0.111206, 0.0, 0.129899, 0.023589, 0.0, 0.124629, 0.052128, 0.0, 0.031574, -0.046299, 0.0, 0.073095, 0.187731, 0.0, -0.033982, -0.194333, 0.0, -0.167668, 0.014909, 0.0, 0.020659, -0.193697, 0.0, 0.08077, 0.038899, 0.0, 0.1083, 0.166861, 0.0, 0.037492, -0.156424, 0.0, 0.167235, -0.06637, 0.0, -0.116934, 0.117876, 0.0, -0.090628, -0.03762, 0.0, -0.009926, -0.048261, 0.0, 0.008789, 0.022314, 0.0, -0.096023, 0.046019, 0.0, -0.126006, 0.167996, 0.0, -0.040876, -0.039779]]}, "free_energy": -186.49309556, "mtime": 25.16908655712083, "numbers": {"__ndarray__": [[30], "int32", [5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[30, 3], "float64", [7.49089, 6.16186, 14.06577, 7.49089, 5.83842, 9.60703, 7.49089, 5.41351, 11.17204, 7.49089, 5.02971, 12.84974, 7.49089, 4.27187, 9.96828, 7.49089, 3.7262, 11.63775, 7.49089, 3.34123, 13.20507, 7.49089, 2.81609, 14.7659, 7.49089, 2.59311, 10.30908, 7.49089, 2.1622, 11.9993, 7.49089, 1.39891, 9.18534, 7.49089, 0.56025, 12.39563, 7.49089, 0.32278, 7.99054, 7.49089, 6.09275, 3.56587, 7.49089, 5.60952, 5.15642, 7.49089, 5.32508, 0.69072, 7.49089, 5.20198, 6.80957, 7.49089, 4.91562, 2.25928, 7.49089, 4.5136, 3.93895, 7.49089, 3.91858, 5.59981, 7.49089, 3.76002, 1.07318, 7.49089, 3.53259, 7.17395, 7.49089, 3.21733, 2.71393, 7.49089, 2.99916, 8.731, 7.49089, 2.79964, 4.28845, 7.49089, 2.34899, 5.95576, 7.49089, 2.07978, 1.4057, 7.49089, 1.64185, 3.1001, 7.49089, 0.88319, 0.28734, 7.49089, 0.73966, 6.33757]]}, "stress": {"__ndarray__": [[6], "float64", [-0.0002171670685259821, -0.0001572111318627475, 5.839555938176377e-05, -0.0006321462857785823, -0.0, -0.0]]}, "unique_id": "83bbf1c455240ec959217ef3e817ea51", "user": "hecc"}, "2": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [14.979856662, 0.0, 0.0, 0.0, 6.04037546, 0.034245234, 0.0, 1.029762707, 17.807528353]]}, "ctime": 20.020804898309162, "energy": -224.2307843, "forces": {"__ndarray__": [[36, 3], "float64", [0.0, 0.148302, 0.069099, 0.0, -0.059713, 0.189688, 0.0, -0.030173, -0.028845, 0.0, -0.012758, -0.342801, 0.0, 0.143259, 0.009136, 0.0, -0.018633, 0.0541, 0.0, 0.007332, -0.063233, 0.0, -0.153919, 0.072376, 0.0, 0.079795, 0.025435, 0.0, -0.016668, -0.072899, 0.0, -0.114272, 0.147899, 0.0, 0.002471, -0.097585, 0.0, 0.018268, -0.009637, 0.0, 0.070274, 0.052971, 0.0, 0.025981, -0.112964, 0.0, 0.057919, 0.22475, 0.0, 0.017089, 0.025159, 0.0, 0.041318, -0.161547, 0.0, -0.14506, 0.02435, 0.0, 0.037585, -0.09008, 0.0, -0.010975, -0.140092, 0.0, 0.00967, 0.022758, 0.0, 0.075904, 0.116653, 0.0, 0.076383, 0.032393, 0.0, 0.014406, -0.166927, 0.0, 0.111532, -0.040349, 0.0, 0.006977, -0.072137, 0.0, -0.143996, 0.153707, 0.0, -0.096223, 0.010446, 0.0, 0.018879, -0.01886, 0.0, 0.072605, 0.01646, 0.0, -0.035106, -0.059042, 0.0, -0.019037, 0.013656, 0.0, -0.078577, 0.175695, 0.0, -0.074468, -0.038339, 0.0, -0.026371, 0.078607]]}, "free_energy": -224.2400909, "mtime": 25.169086557166004, "numbers": {"__ndarray__": [[36], "int32", [5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[36, 3], "float64", [7.48993, 6.88122, 16.92243, 7.48993, 6.54832, 12.46507, 7.48993, 6.12278, 14.0321, 7.48993, 5.7411, 15.70966, 7.48993, 4.98184, 12.82233, 7.48993, 4.43513, 14.49678, 7.48993, 4.05313, 16.06826, 7.48993, 3.52077, 17.62809, 7.48993, 3.3021, 13.17246, 7.48993, 2.87083, 14.86268, 7.48993, 2.1056, 12.05187, 7.48993, 1.26469, 15.25169, 7.48993, 1.03445, 10.8471, 7.48993, 6.10219, 3.54764, 7.48993, 6.32184, 8.01033, 7.48993, 5.32993, 0.67738, 7.48993, 5.62924, 5.14327, 7.48993, 5.90564, 9.65942, 7.48993, 4.92503, 2.24968, 7.48993, 5.20698, 6.79083, 7.48993, 4.5253, 3.93139, 7.48993, 4.62418, 8.44664, 7.48993, 3.76472, 1.0648, 7.48993, 3.93353, 5.57339, 7.48993, 4.24179, 10.03268, 7.48993, 3.22779, 2.70915, 7.48993, 3.50593, 7.15858, 7.48993, 3.69717, 11.58759, 7.48993, 2.80868, 4.2894, 7.48993, 3.05001, 8.81147, 7.48993, 2.08467, 1.40388, 7.48993, 2.35111, 5.94871, 7.48993, 1.65027, 3.10404, 7.48993, 0.88403, 0.28967, 7.48993, 1.43828, 9.18796, 7.48993, 0.75811, 6.36824]]}, "stress": {"__ndarray__": [[6], "float64", [-0.0002381572637163275, -0.0003697033100534431, 0.00013949148745436493, -0.0011321972724169713, -0.0, -0.0]]}, "unique_id": "d358f6588714f320a8709077d3405fdf", "user": "hecc"}, "3": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [21.989534988, 0.0, 0.0, 0.0, 6.02999616, -0.010808393, 0.0, 2.30489745, 8.091246998]]}, "ctime": 20.02080490016453, "energy": -99.35918553, "forces": {"__ndarray__": [[16, 3], "float64", [0.0, -0.01975, -0.139959, 0.0, 0.164689, 0.176886, 0.0, 0.069601, 0.217836, 0.0, -0.157825, -0.090215, 0.0, -0.140601, 0.003192, 0.0, -0.116698, 0.04847, 0.0, -0.111061, -0.023278, 0.0, 0.092506, 0.215238, 0.0, 0.092782, 0.012043, 0.0, -0.111133, -0.040987, 0.0, 0.063015, 0.065055, 0.0, 0.011635, -0.208262, 0.0, -0.109438, -0.13821, 0.0, 0.161657, -0.179447, 0.0, -0.166953, 0.074845, 0.0, 0.277573, 0.006793]]}, "free_energy": -99.36228146, "mtime": 25.16908655721295, "numbers": {"__ndarray__": [[16], "int32", [5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[16, 3], "float64", [10.99477, 7.8601, 6.48451, 10.99477, 6.76935, 7.72303, 10.99477, 7.39826, 4.83612, 10.99477, 5.07467, 7.25258, 10.99477, 5.78901, 4.44515, 10.99477, 4.64433, 5.67261, 10.99477, 5.37985, 2.79177, 10.99477, 4.21656, 3.99778, 10.99477, 3.47478, 6.86425, 10.99477, 6.45198, 1.5481, 10.99477, 2.9208, 5.23559, 10.99477, 4.84291, 1.24163, 10.99477, 2.54973, 3.62378, 10.99477, 3.29089, 0.78886, 10.99477, 2.0022, 2.06719, 10.99477, 1.63015, 0.46328]]}, "stress": {"__ndarray__": [[6], "float64", [-0.00022576786810144921, -0.0016151902146143214, 0.0011439562756101352, 0.0012946887210002161, -0.0, -0.0]]}, "unique_id": "3e2a4dc845ab5043a2cecd13becb28f4", "user": "hecc"}, "4": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [14.793691268, 0.0, 0.0, 0.0, 6.04690868, 0.031534715, 0.0, 1.735247118, 20.670903449]]}, "ctime": 20.020804902191532, "energy": -262.00185097, "forces": {"__ndarray__": [[42, 3], "float64", [0.0, 0.141944, -0.017285, 0.0, -0.064732, 0.241194, 0.0, -0.053971, -0.094462, 0.0, 0.023271, -0.331794, 0.0, 0.24334, 0.087898, 0.0, -0.016023, -0.015241, 0.0, -0.028819, -0.087725, 0.0, -0.228897, 0.055959, 0.0, 0.009433, 0.101456, 0.0, -0.060701, -0.072163, 0.0, -0.165985, 0.139029, 0.0, 0.035894, -0.094367, 0.0, 0.06049, -0.019374, 0.0, -0.054192, 0.057659, 0.0, 0.032548, -0.103111, 0.0, 0.087939, 0.01126, 0.0, 0.030261, -0.052878, 0.0, 0.097786, 0.253421, 0.0, 0.065544, -0.162294, 0.0, 0.028626, 0.001804, 0.0, 0.109972, -0.046107, 0.0, -0.122583, 0.0413, 0.0, 0.079486, -0.036262, 0.0, 0.025678, -0.006087, 0.0, -0.00402, -0.096418, 0.0, -0.013844, 0.027706, 0.0, 0.075367, 0.188793, 0.0, -0.027256, -0.14243, 0.0, 0.043492, -0.052562, 0.0, -0.0475, -0.065674, 0.0, 0.102001, -0.070222, 0.0, -0.118077, 0.056126, 0.0, -0.02924, 0.014378, 0.0, -0.028328, 0.008142, 0.0, -0.080302, 0.060179, 0.0, -0.014864, 0.019805, 0.0, 0.027939, 0.065842, 0.0, -0.008096, -0.095312, 0.0, -0.041235, -0.002865, 0.0, -0.027394, 0.205925, 0.0, -0.044601, -0.025503, 0.0, -0.040348, 0.052259]]}, "free_energy": -262.02192005, "mtime": 25.169086557267793, "numbers": {"__ndarray__": [[42], "int32", [5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[42, 3], "float64", [7.39685, 7.59857, 19.7796, 7.39685, 7.25682, 15.32089, 7.39685, 6.83217, 16.88935, 7.39685, 6.45522, 18.56661, 7.39685, 5.6903, 15.67636, 7.39685, 5.147, 17.35431, 7.39685, 4.76646, 18.92775, 7.39685, 4.23276, 20.48843, 7.39685, 4.01112, 16.03211, 7.39685, 3.58051, 17.72295, 7.39685, 2.81011, 14.91517, 7.39685, 1.9719, 18.10807, 7.39685, 1.74084, 13.70567, 7.39685, 0.76385, 6.35813, 7.39685, 0.97997, 10.83603, 7.39685, 6.1122, 3.53615, 7.39685, 6.33809, 8.00151, 7.39685, 5.33955, 0.66868, 7.39685, 6.60982, 12.51329, 7.39685, 5.64073, 5.13511, 7.39685, 5.90685, 9.64143, 7.39685, 4.93384, 2.24367, 7.39685, 5.22012, 6.78244, 7.39685, 5.32738, 11.29799, 7.39685, 4.53392, 3.92287, 7.39685, 4.63875, 8.42313, 7.39685, 3.77231, 1.05521, 7.39685, 4.94832, 12.89075, 7.39685, 3.94628, 5.57086, 7.39685, 4.20782, 10.01958, 7.39685, 3.23736, 2.70611, 7.39685, 4.39609, 14.44555, 7.39685, 3.5144, 7.16041, 7.39685, 3.7514, 11.66689, 7.39685, 2.81665, 4.28799, 7.39685, 3.05007, 8.80094, 7.39685, 2.09166, 1.39957, 7.39685, 2.36141, 5.95089, 7.39685, 1.6573, 3.10258, 7.39685, 0.88713, 0.28569, 7.39685, 2.13722, 12.04297, 7.39685, 1.45508, 9.22195]]}, "stress": {"__ndarray__": [[6], "float64", [-5.7896238651693096e-05, -0.00014808604552070617, 0.00025568966285093356, -0.0007427271029618559, -0.0, -0.0]]}, "unique_id": "a613d2bc4209ecb3368804ebc8a3270b", "user": "hecc"}, "5": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [14.958110125, 0.0, 0.0, 0.0, 6.051048427, 0.028902519, 0.0, 2.439089176, 23.520164385]]}, "ctime": 20.020804904234744, "energy": -299.76302137, "forces": {"__ndarray__": [[48, 3], "float64", [0.0, 0.164682, 0.031212, 0.0, -0.044296, 0.216163, 0.0, -0.073628, -0.088451, 0.0, 0.02893, -0.32031, 0.0, 0.18109, 0.07694, 0.0, 0.029012, -9.9e-05, 0.0, 0.003374, -0.062881, 0.0, -0.200816, 0.092772, 0.0, 0.032967, 0.017544, 0.0, -0.089619, -0.079031, 0.0, -0.153728, 0.172455, 0.0, 0.029943, -0.080831, 0.0, 0.01696, -0.014811, 0.0, -0.04819, 0.023024, 0.0, 0.059168, -0.14265, 0.0, 0.125734, 0.010157, 0.0, 0.075632, -0.029301, 0.0, 0.043215, 0.246539, 0.0, 0.081089, -0.008415, 0.0, 0.101391, -0.158454, 0.0, 0.052652, 0.057873, 0.0, 0.130104, -0.069081, 0.0, -0.176081, 0.029143, 0.0, 0.124369, -0.051849, 0.0, 0.069358, -0.070149, 0.0, -0.02209, 0.07907, 0.0, -0.000199, -0.101116, 0.0, -0.046479, 0.071489, 0.0, 0.095812, 0.148253, 0.0, -0.081052, -0.048177, 0.0, -0.026715, -0.167447, 0.0, 0.007404, -0.089797, 0.0, -0.097431, -0.106602, 0.0, 0.080106, -0.097674, 0.0, -0.118274, 0.03744, 0.0, -0.128548, 0.142732, 0.0, -0.011827, 0.12174, 0.0, 0.037436, -0.016756, 0.0, -0.055339, 0.109056, 0.0, 0.044032, -0.002594, 0.0, 0.054529, 0.026552, 0.0, 0.049369, -0.084082, 0.0, -0.032785, -0.148746, 0.0, -0.070651, -0.020539, 0.0, -0.017903, 0.18907, 0.0, -0.081536, 0.002002, 0.0, -0.063332, 0.103488, 0.0, -0.077841, 0.055135]]}, "free_energy": -299.81048851, "mtime": 25.16908655733353, "numbers": {"__ndarray__": [[48], "int32", [5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[48, 3], "float64", [7.47906, 8.30604, 22.62399, 7.47906, 1.91563, 18.13841, 7.47906, 7.54011, 19.73566, 7.47906, 7.16108, 21.41204, 7.47906, 6.39755, 18.52297, 7.47906, 5.85219, 20.20081, 7.47906, 5.47147, 21.77461, 7.47906, 4.94089, 23.3365, 7.47906, 4.71555, 18.88078, 7.47906, 4.28593, 20.57013, 7.47906, 3.51602, 17.75899, 7.47906, 2.67614, 20.95544, 7.47906, 2.4432, 16.55212, 7.47906, 0.76784, 6.34765, 7.47906, 1.68246, 13.68406, 7.47906, 6.11919, 3.52817, 7.47906, 7.04076, 10.85047, 7.47906, 5.34453, 0.66516, 7.47906, 6.34711, 7.98819, 7.47906, 7.31434, 15.35665, 7.47906, 5.64731, 5.12835, 7.47906, 6.60789, 12.48453, 7.47906, 4.94054, 2.24051, 7.47906, 5.91906, 9.62648, 7.47906, 5.22782, 6.77186, 7.47906, 6.03229, 14.14053, 7.47906, 4.54036, 3.91544, 7.47906, 5.34035, 11.26733, 7.47906, 3.77601, 1.05294, 7.47906, 4.65027, 8.41692, 7.47906, 5.65352, 15.7368, 7.47906, 3.95502, 5.56795, 7.47906, 4.90936, 12.87134, 7.47906, 3.24289, 2.70514, 7.47906, 4.21692, 10.01751, 7.47906, 5.10537, 17.29261, 7.47906, 3.52224, 7.15873, 7.47906, 4.45456, 14.51321, 7.47906, 2.82261, 4.28671, 7.47906, 3.74925, 11.64745, 7.47906, 2.09543, 1.40072, 7.47906, 3.05899, 8.80063, 7.47906, 2.36751, 5.95112, 7.47906, 1.66135, 3.10279, 7.47906, 0.88961, 0.28518, 7.47906, 2.83961, 14.89058, 7.47906, 2.15405, 12.06787, 7.47906, 1.46153, 9.20576]]}, "stress": {"__ndarray__": [[6], "float64", [0.0004989774470687371, -0.0005771523488704249, 0.0006113495773711393, -0.0008100792279392623, -0.0, -0.0]]}, "unique_id": "30b66325bacaffd4b84a478f9d13f862", "user": "hecc"}, "6": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [4.211756544, -4.317492254, 0.0, 4.211756544, 4.317492254, 0.0, 0.0, 0.0, 21.983826217]]}, "ctime": 20.02080490609376, "energy": -74.77846381, "forces": {"__ndarray__": [[12, 3], "float64", [0.795418, 0.140049, 0.0, -0.795418, 0.140049, 0.0, 0.593057, -0.360339, 0.0, -0.593057, -0.360339, 0.0, -0.037442, 0.23119, 0.0, 0.037442, 0.23119, 0.0, -0.10463, -0.254917, 0.0, 0.10463, -0.254917, 0.0, 0.506824, -0.031091, 0.0, -0.506824, -0.031091, 0.0, 0.0, 0.012326, 0.0, 0.0, 0.53789, 0.0]]}, "free_energy": -74.78100969, "mtime": 25.169086557415948, "numbers": {"__ndarray__": [[12], "int32", [5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[12, 3], "float64", [3.40976, 2.84987, 10.99191, 5.01375, 2.84987, 10.99191, 3.385, 0.02976, 10.99191, 5.03851, 0.02976, 10.99191, 1.63606, -0.00546, 10.99191, 6.78745, -0.00546, 10.99191, 2.45061, -1.40756, 10.99191, 5.97291, -1.40756, 10.99191, 3.36927, -2.8796, 10.99191, 5.05424, -2.8796, 10.99191, 4.21176, 1.41614, 10.99191, 4.21176, -1.51182, 10.99191]]}, "stress": {"__ndarray__": [[6], "float64", [0.0027071609607149747, -0.0012675443978117497, -0.00010132465914958883, -0.0, -0.0, -0.0]]}, "unique_id": "ea09650ac9b1872227b1c1b43c862c8f", "user": "hecc"}, "7": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [21.985700619, 0.0, 0.0, 0.0, 6.044934241, -0.009086463, 0.0, 1.611044949, 10.949661282]]}, "ctime": 20.020804907957423, "energy": -137.16776306, "forces": {"__ndarray__": [[22, 3], "float64", [0.0, -0.129514, 0.015731, 0.0, 0.056434, -0.053607, 0.0, 0.084124, -0.236089, 0.0, 0.038819, 0.035933, 0.0, -0.081379, 0.096368, 0.0, 0.153597, -0.284535, 0.0, 0.02983, 0.116553, 0.0, 0.018053, -0.000965, 0.0, -0.133831, -0.116907, 0.0, -0.290686, -0.139385, 0.0, -0.083454, 0.108071, 0.0, 0.136634, 0.048357, 0.0, -0.102194, 0.158105, 0.0, -0.095848, 0.007864, 0.0, 0.052528, -0.02438, 0.0, 0.010113, -0.086142, 0.0, 0.042784, 0.117665, 0.0, 0.127736, 0.074537, 0.0, 0.064945, -0.050563, 0.0, 0.059255, 0.001593, 0.0, 0.001219, 0.148493, 0.0, 0.040835, 0.063304]]}, "free_energy": -137.17658823, "mtime": 25.169086557513307, "numbers": {"__ndarray__": [[22], "int32", [5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[22, 3], "float64", [10.99285, 7.15442, 9.24755, 10.99285, 6.09417, 10.50379, 10.99285, 5.54376, 8.95173, 10.99285, 6.26357, 6.10076, 10.99285, 5.161, 7.33899, 10.99285, 3.98977, 8.51023, 10.99285, 5.79185, 4.46089, 10.99285, 3.47268, 6.88159, 10.99285, 4.19325, 4.03847, 10.99285, 2.68127, 9.78244, 10.99285, 3.04567, 5.29992, 10.99285, 2.32928, 8.17683, 10.99285, 3.71988, 2.41548, 10.99285, 4.87728, 1.20939, 10.99285, 2.5997, 3.64424, 10.99285, 1.86721, 6.48899, 10.99285, 3.29439, 0.7612, 10.99285, 1.31775, 4.87643, 10.99285, 2.02052, 1.96853, 10.99285, 0.9135, 3.25447, 10.99285, 1.63131, 0.38191, 10.99285, 0.44692, 1.59936]]}, "stress": {"__ndarray__": [[6], "float64", [-0.000250746387623234, -0.000651563620669205, 0.0001494903850740299, 0.00021795349867584335, -0.0, -0.0]]}, "unique_id": "1439d0c13a89fc250d2e6928df05aea3", "user": "hecc"}, "8": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [21.972019627, 0.0, 0.0, 0.0, 6.03628984, -0.011276527, 0.0, 1.604786055, 10.96567444]]}, "ctime": 20.020804910176224, "energy": -136.87690773, "forces": {"__ndarray__": [[22, 3], "float64", [0.0, -0.059301, -0.109756, 0.0, 0.047959, 0.108913, 0.0, -0.148878, -0.521857, 0.0, 0.036136, -0.168892, 0.0, -0.15963, 0.315794, 0.0, 0.374661, -0.344301, 0.0, 0.051724, 0.11157, 0.0, 0.150538, 0.089242, 0.0, 0.056758, 0.046853, 0.0, -0.170965, -0.19219, 0.0, -0.321564, -0.024174, 0.0, 0.027666, 0.044125, 0.0, 0.077345, -0.11104, 0.0, -0.19885, 0.230389, 0.0, -0.116682, -0.029328, 0.0, 0.067923, -0.050027, 0.0, 0.012005, 0.071257, 0.0, 0.022343, 0.188428, 0.0, 0.096279, 0.003993, 0.0, 0.04707, 0.070549, 0.0, 0.093138, 0.156374, 0.0, 0.014324, 0.114079]]}, "free_energy": -136.88769322, "mtime": 25.169086557611486, "numbers": {"__ndarray__": [[22], "int32", [5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[22, 3], "float64", [10.98601, 7.12896, 9.28576, 10.98601, 6.06454, 10.52773, 10.98601, 5.52573, 8.96019, 10.98601, 6.28834, 6.0778, 10.98601, 5.14929, 7.37129, 10.98601, 3.96737, 8.54708, 10.98601, 4.7292, 5.64436, 10.98601, 5.82994, 4.46075, 10.98601, 3.44492, 6.88663, 10.98601, 4.1717, 4.00065, 10.98601, 2.6785, 9.78245, 10.98601, 3.02865, 5.30182, 10.98601, 2.29197, 8.17915, 10.98601, 3.6965, 2.42285, 10.98601, 4.85614, 1.22767, 10.98601, 2.55444, 3.65856, 10.98601, 1.86045, 6.47072, 10.98601, 3.28067, 0.77255, 10.98601, 1.99217, 2.01199, 10.98601, 0.90531, 3.26267, 10.98601, 1.62187, 0.37964, 10.98601, 0.4384, 1.61495]]}, "stress": {"__ndarray__": [[6], "float64", [-0.00025119577628029765, -0.0005372878300834085, -7.001100786503251e-05, 0.0005381117092880251, -0.0, -0.0]]}, "unique_id": "e16d9b447170ce9f2ec52c338fff2fdc", "user": "hecc"}, "9": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [14.935859904, 0.0, 0.0, 0.0, 6.043911564, 0.032154288, 0.0, 1.736562487, 20.67757355]]}, "ctime": 20.020804912218694, "energy": -262.0735995, "forces": {"__ndarray__": [[42, 3], "float64", [0.0, 0.133027, 0.059496, 0.0, 0.079484, 0.050862, 0.0, 0.102814, -0.027856, 0.0, -0.00035, 0.215456, 0.0, 0.063798, -0.240504, 0.0, -0.156255, 0.002245, 0.0, 0.067726, -0.21951, 0.0, 0.002654, 0.057513, 0.0, 0.162806, 0.201328, 0.0, 0.023521, -0.142075, 0.0, 0.133358, -0.068962, 0.0, -0.246708, 0.109835, 0.0, -0.073478, -0.066498, 0.0, -0.004708, -0.049125, 0.0, 0.008558, 0.051958, 0.0, -0.097503, 0.026043, 0.0, -0.12025, 0.147062, 0.0, -0.120021, -0.119407, 0.0, 0.127431, 0.052614, 0.0, 0.061805, 0.047459, 0.0, 0.035425, -0.074509, 0.0, 0.060588, 0.218635, 0.0, 0.081323, 0.019014, 0.0, 0.072473, -0.195109, 0.0, -0.170019, -0.002716, 0.0, 0.09435, -0.093329, 0.0, 0.01877, -0.155931, 0.0, 0.021215, 0.041827, 0.0, 0.129887, 0.21621, 0.0, 0.031386, 0.03931, 0.0, -0.002581, -0.171251, 0.0, 0.130844, -0.100019, 0.0, -0.034966, -0.093783, 0.0, -0.218592, 0.106346, 0.0, -0.091337, 0.013677, 0.0, -0.014477, 0.011464, 0.0, 0.015074, 0.044025, 0.0, -0.010415, -0.028488, 0.0, -0.049037, 0.005323, 0.0, -0.113814, 0.15734, 0.0, -0.077056, -0.098631, 0.0, -0.056748, 0.05266]]}, "free_energy": -262.08814515, "mtime": 25.169086557719144, "numbers": {"__ndarray__": [[42], "int32", [5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[42, 3], "float64", [7.46793, 7.60612, 19.79192, 7.46793, 7.31831, 15.33169, 7.46793, 6.83663, 16.92783, 7.46793, 6.54758, 12.45982, 7.46793, 6.43071, 18.5815, 7.46793, 6.14046, 14.0338, 7.46793, 5.7376, 15.7082, 7.46793, 5.14283, 17.37161, 7.46793, 4.98446, 12.83226, 7.46793, 4.762, 18.95278, 7.46793, 4.44243, 14.48275, 7.46793, 4.20697, 20.5019, 7.46793, 4.02761, 16.06593, 7.46793, 3.57171, 17.73176, 7.46793, 3.30529, 13.18889, 7.46793, 2.86545, 14.88, 7.46793, 2.10152, 12.07984, 7.46793, 1.9572, 18.10439, 7.46793, 1.04337, 10.8521, 7.46793, 6.10331, 3.55446, 7.46793, 6.31986, 8.01746, 7.46793, 5.33087, 0.68391, 7.46793, 5.62873, 5.15192, 7.46793, 5.90506, 9.6661, 7.46793, 4.92738, 2.25976, 7.46793, 5.20406, 6.79656, 7.46793, 4.52473, 3.9374, 7.46793, 4.62107, 8.45423, 7.46793, 3.76723, 1.06412, 7.46793, 3.93212, 5.58008, 7.46793, 4.24184, 10.04389, 7.46793, 3.23079, 2.71482, 7.46793, 3.50417, 7.16756, 7.46793, 3.68233, 11.59203, 7.46793, 2.81008, 4.29946, 7.46793, 3.04664, 8.81994, 7.46793, 2.08851, 1.41788, 7.46793, 2.34762, 5.95661, 7.46793, 1.65152, 3.11392, 7.46793, 0.88362, 0.31009, 7.46793, 1.4331, 9.19331, 7.46793, 0.7528, 6.37561]]}, "stress": {"__ndarray__": [[6], "float64", [-0.00021081321223583293, -0.00021672392137804435, 3.7592609465194866e-05, -0.0005327377699306396, -0.0, -0.0]]}, "unique_id": "ec22d0a2aec4b71ec4ab26949a38f2de", "user": "hecc"}, "10": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [14.893095588, 0.0, 0.0, 0.0, 6.048694796, 0.03010602, 0.0, 2.442849179, 23.5373547]]}, "ctime": 20.020804914073388, "energy": -299.81975835, "forces": {"__ndarray__": [[48, 3], "float64", [0.0, 0.118014, -0.037605, 0.0, 0.064536, 0.061525, 0.0, 0.077948, -0.055139, 0.0, -0.027087, 0.225279, 0.0, 0.066245, -0.221213, 0.0, -0.132397, 0.018226, 0.0, 0.08853, -0.205224, 0.0, -0.00245, 0.058753, 0.0, 0.152074, 0.165089, 0.0, 0.02531, -0.098139, 0.0, 0.112246, -0.009247, 0.0, -0.208683, 0.092828, 0.0, -0.068041, -0.057914, 0.0, -0.01739, -0.060586, 0.0, -0.007085, 0.020772, 0.0, -0.070652, 0.025974, 0.0, -0.059738, 0.175208, 0.0, -0.113627, -0.086927, 0.0, 0.089088, -0.027387, 0.0, -0.070333, 0.044879, 0.0, 0.019141, -0.096305, 0.0, 0.089274, 0.031881, 0.0, 0.042274, -0.028374, 0.0, 0.029894, 0.221886, 0.0, 0.06025, -0.1748, 0.0, 0.0416, -0.008544, 0.0, 0.131815, -0.064757, 0.0, -0.166255, 0.022322, 0.0, 0.05898, -0.043878, 0.0, 0.006618, 0.050811, 0.0, 0.002617, -0.113492, 0.0, -0.007625, 0.033724, 0.0, 0.097009, 0.175606, 0.0, 0.013059, -0.143618, 0.0, 0.020923, -0.025949, 0.0, -0.049256, -0.088806, 0.0, 0.089772, -0.063976, 0.0, -0.203744, 0.105347, 0.0, -0.027146, 0.000724, 0.0, -0.003489, -0.002105, 0.0, -0.073514, 0.047391, 0.0, 0.026418, 0.017107, 0.0, 0.013493, 0.057391, 0.0, 0.026952, -0.095883, 0.0, -0.042587, -0.025021, 0.0, -0.04953, 0.160331, 0.0, -0.084471, -0.059303, 0.0, -0.078981, 0.081137]]}, "free_energy": -299.85068846, "mtime": 25.169086557853422, "numbers": {"__ndarray__": [[48], "int32", [5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[48, 3], "float64", [7.44655, 8.31809, 22.64684, 7.44655, 1.97971, 18.15494, 7.44655, 7.5479, 19.78207, 7.44655, 7.25721, 15.31529, 7.44655, 7.14235, 21.43519, 7.44655, 6.84929, 16.88919, 7.44655, 6.44657, 18.56239, 7.44655, 5.85317, 20.22591, 7.44655, 5.69317, 15.68441, 7.44655, 5.47248, 21.80802, 7.44655, 5.15087, 17.3367, 7.44655, 4.91873, 23.3586, 7.44655, 4.73651, 18.92143, 7.44655, 4.28081, 20.58736, 7.44655, 4.01375, 16.0462, 7.44655, 3.57255, 17.73567, 7.44655, 2.80727, 14.93797, 7.44655, 2.6649, 20.9598, 7.44655, 1.74821, 13.70858, 7.44655, 0.76121, 6.36649, 7.44655, 7.02649, 10.87147, 7.44655, 6.11332, 3.54375, 7.44655, 6.33528, 8.00745, 7.44655, 5.33932, 0.67849, 7.44655, 6.60965, 12.51649, 7.44655, 5.64122, 5.14379, 7.44655, 5.90377, 9.64512, 7.44655, 4.93692, 2.25582, 7.44655, 5.21805, 6.78793, 7.44655, 5.32588, 11.30253, 7.44655, 4.53342, 3.93034, 7.44655, 4.63599, 8.42847, 7.44655, 3.77404, 1.05755, 7.44655, 4.94838, 12.89895, 7.44655, 3.94623, 5.57652, 7.44655, 4.20626, 10.02651, 7.44655, 3.24011, 2.71292, 7.44655, 4.38494, 14.44646, 7.44655, 3.51353, 7.16814, 7.44655, 3.74887, 11.67227, 7.44655, 2.81809, 4.2989, 7.44655, 3.04641, 8.80743, 7.44655, 2.09551, 1.41513, 7.44655, 2.35868, 5.95867, 7.44655, 1.65875, 3.11352, 7.44655, 0.88699, 0.30773, 7.44655, 2.13464, 12.04727, 7.44655, 1.45103, 9.22547]]}, "stress": {"__ndarray__": [[6], "float64", [-9.549508962601385e-05, -0.00041522263610850965, 0.00026281746627269227, -0.0008204276500699767, -0.0, -0.0]]}, "unique_id": "938d8c8a041ed21b140224acef9753e4", "user": "hecc"}, "ids": [1, 2, 3, 4, 5, 6, 7, 8, 9, 10], "nextid": 11}