{"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": 25.078219174186174, "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": 25.078219174222156, "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": 25.078219174344934, "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": 25.078219174450847, "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": 25.0782191745196, "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": 25.078219174812574, "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": 25.078219174907353, "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": 25.07821917505463, "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": 25.07821917518311, "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": 25.078219175318484, "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"}, "11": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [14.986675209, 0.0, 0.0, 0.0, 6.052783473, -0.027850428, 0.0, 2.905697814, 26.360346791]]}, "ctime": 20.02080491611613, "energy": -337.60850218, "forces": {"__ndarray__": [[54, 3], "float64", [0.0, 0.104558, -0.000617, 0.0, 0.051307, -0.077947, 0.0, 0.07433, 0.049893, 0.0, 0.006539, -0.231971, 0.0, 0.075675, 0.207866, 0.0, -0.167372, 0.00245, 0.0, 0.076753, 0.188882, 0.0, -0.002337, -0.046976, 0.0, 0.156468, -0.204814, 0.0, 0.024514, 0.107242, 0.0, 0.14371, 0.063696, 0.0, -0.229592, -0.104247, 0.0, -0.070475, 0.051108, 0.0, -0.007979, 0.052794, 0.0, 0.004207, -0.004763, 0.0, -0.081141, -0.02859, 0.0, -0.109665, -0.151344, 0.0, -0.122617, 0.105805, 0.0, 0.0734, 0.005912, 0.0, -0.048004, -0.026537, 0.0, 0.051404, 0.108683, 0.0, 0.096633, -0.029268, 0.0, 0.094715, 0.016883, 0.0, 0.029719, -0.247085, 0.0, 0.084699, 0.010652, 0.0, 0.114554, 0.165243, 0.0, 0.058522, -0.038609, 0.0, 0.128177, 0.082945, 0.0, -0.16172, -0.029083, 0.0, 0.115767, 0.042863, 0.0, 0.070236, 0.051576, 0.0, -0.033672, -0.093408, 0.0, 0.019297, 0.116853, 0.0, -0.048595, -0.051507, 0.0, 0.133048, -0.178272, 0.0, -0.085406, 0.046366, 0.0, -0.026321, 0.160905, 0.0, -0.021743, 0.086732, 0.0, -0.091842, 0.106727, 0.0, 0.088352, 0.116581, 0.0, -0.109929, -0.016487, 0.0, -0.18664, -0.090962, 0.0, -0.040468, -0.119309, 0.0, 0.03668, 0.003226, 0.0, -0.04315, -0.122356, 0.0, 0.046693, 0.002028, 0.0, 0.032633, -0.052039, 0.0, 0.052716, 0.072033, 0.0, 0.002223, 0.117432, 0.0, -0.05349, 0.021636, 0.0, -0.035748, -0.158651, 0.0, -0.102154, 0.067963, 0.0, -0.09233, -0.080475, 0.0, -0.075138, -0.047655]]}, "free_energy": -337.65918672, "mtime": 25.07821917546461, "numbers": {"__ndarray__": [[54], "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, 5, 5, 5, 5, 5, 5]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[54, 3], "float64", [7.49334, 5.88293, 0.89653, 7.49334, 5.59232, 5.35663, 7.49334, 5.11108, 3.75919, 7.49334, 4.81724, 8.22635, 7.49334, 4.70457, 2.10659, 7.49334, 4.41148, 6.65145, 7.49334, 4.01003, 4.97804, 7.49334, 3.41506, 3.31441, 7.49334, 3.2529, 7.85414, 7.49334, 3.03408, 1.73223, 7.49334, 2.71256, 6.20211, 7.49334, 2.47553, 0.18204, 7.49334, 2.2994, 4.61757, 7.49334, 1.8416, 2.95277, 7.49334, 1.57426, 7.49015, 7.49334, 1.13397, 5.80185, 7.49334, 6.4176, 8.56947, 7.49334, 6.27707, 2.55272, 7.49334, 5.36113, 9.80122, 7.49334, 3.67031, 20.0053, 7.49334, 4.58806, 12.66675, 7.49334, 2.96921, 22.85496, 7.49334, 3.89409, 15.5297, 7.49334, 8.24478, 25.69027, 7.49334, 3.19912, 18.39178, 7.49334, 4.16875, 11.02401, 7.49334, 2.49939, 21.25187, 7.49334, 3.46175, 13.89638, 7.49334, 7.8444, 24.11111, 7.49334, 2.77118, 16.75507, 7.49334, 8.13176, 19.58246, 7.49334, 2.88572, 12.23767, 7.49334, 7.44279, 22.43795, 7.49334, 2.19385, 15.1124, 7.49334, 6.67962, 25.30766, 7.49334, 7.55503, 17.93622, 7.49334, 2.50771, 10.63837, 7.49334, 6.85926, 20.78643, 7.49334, 1.76406, 13.50749, 7.49334, 6.14776, 23.64989, 7.49334, 7.12216, 16.33373, 7.49334, 1.9423, 9.09101, 7.49334, 6.42725, 19.19374, 7.49334, 7.35997, 11.83784, 7.49334, 5.72751, 22.06433, 7.49334, 6.65533, 14.70316, 7.49334, 5.00204, 24.9475, 7.49334, 5.96323, 17.55257, 7.49334, 5.27019, 20.40343, 7.49334, 4.5652, 23.24909, 7.49334, 3.79099, 26.05304, 7.49334, 5.74432, 11.461, 7.49334, 5.05888, 14.28482, 7.49334, 4.36515, 17.1466]]}, "stress": {"__ndarray__": [[6], "float64", [0.0003495245110494625, -0.0004813451837881169, 0.0004770697500368868, 0.0006587288731457191, -0.0, -0.0]]}, "unique_id": "1fdf417a18161e467b3b694bfa564908", "user": "hecc"}, "12": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [21.980757599, 0.0, 0.0, 0.0, 6.03877222, 0.033893497, 0.0, 0.514300172, 8.906219285]]}, "ctime": 20.020804918156653, "energy": -112.16884713, "forces": {"__ndarray__": [[18, 3], "float64", [0.0, -0.01469, -0.17574, 0.0, -0.168813, 0.16339, 0.0, -0.059867, -0.055036, 0.0, -0.080213, 0.001681, 0.0, -0.090352, 0.166459, 0.0, 0.091513, 0.198478, 0.0, 0.026442, -0.019171, 0.0, 0.010983, -0.029748, 0.0, -0.012777, -0.149793, 0.0, 0.017953, -0.054468, 0.0, -0.021176, -0.255286, 0.0, -0.134476, -0.258739, 0.0, 0.093081, 0.025486, 0.0, 0.061953, 0.146152, 0.0, 0.081469, 0.061659, 0.0, 0.219022, 0.134788, 0.0, -0.046235, 0.044465, 0.0, 0.026182, 0.055423]]}, "free_energy": -112.174005, "mtime": 25.07821917562322, "numbers": {"__ndarray__": [[18], "int32", [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__": [[18, 3], "float64", [10.99038, 0.95809, 7.31062, 10.99038, 5.52806, 1.69312, 10.99038, 6.29142, 4.49283, 10.99038, 4.47137, 0.46943, 10.99038, 3.93155, 2.03957, 10.99038, 4.70278, 4.91378, 10.99038, 5.38459, 7.72074, 10.99038, 3.52648, 3.61297, 10.99038, 4.2213, 6.5089, 10.99038, 2.36988, 2.41709, 10.99038, 3.12336, 5.29019, 10.99038, 3.81439, 8.16304, 10.99038, 1.07594, 1.17375, 10.99038, 1.82835, 4.06426, 10.99038, 2.52815, 6.9523, 10.99038, 0.69296, 2.76611, 10.99038, 1.41328, 5.64426, 10.99038, 2.14609, 8.53127]]}, "stress": {"__ndarray__": [[6], "float64", [-0.0001511319019741372, -0.0015090034198556694, 0.0015928081628889038, -0.001401892881746387, -0.0, -0.0]]}, "unique_id": "9ab259205c6151693b5ec20bd6c3f687", "user": "hecc"}, "13": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [14.90077031, 0.0, 0.0, 0.0, 6.051661382, -0.028701734, 0.0, 2.901450556, 26.371301186]]}, "ctime": 20.02080492037718, "energy": -337.63516727, "forces": {"__ndarray__": [[54, 3], "float64", [0.0, 0.100115, 0.001994, 0.0, 0.038029, -0.06375, 0.0, 0.033054, 0.078351, 0.0, -0.005439, -0.243698, 0.0, 0.076989, -0.018357, 0.0, 0.102317, 0.197697, 0.0, -0.183184, 0.00175, 0.0, 0.095379, 0.078706, 0.0, 0.028357, 0.146034, 0.0, -0.000992, -0.03679, 0.0, 0.163071, -0.223846, 0.0, 0.021926, -0.038295, 0.0, 0.004788, 0.122752, 0.0, 0.130509, 0.103631, 0.0, -0.017996, 0.084414, 0.0, -0.240093, -0.076881, 0.0, -0.070623, -0.030904, 0.0, -0.011196, 0.000473, 0.0, -0.001823, -0.046382, 0.0, 0.021658, 0.034386, 0.0, -0.019588, 0.017221, 0.0, -0.046893, -0.159442, 0.0, -0.128719, 0.116202, 0.0, -0.098589, -0.056466, 0.0, 0.099942, 0.003579, 0.0, -0.087579, -0.043707, 0.0, 0.035921, 0.054345, 0.0, 0.059841, -0.044698, 0.0, 0.04381, 0.008576, 0.0, 0.028953, -0.223491, 0.0, 0.096573, 0.201099, 0.0, 0.069131, 0.00703, 0.0, 0.117687, 0.077517, 0.0, -0.171071, -0.025655, 0.0, 0.068864, 0.032952, 0.0, -0.003727, -0.057551, 0.0, 0.009272, 0.12904, 0.0, -0.006079, -0.028447, 0.0, 0.141596, -0.216003, 0.0, 0.004224, 0.125442, 0.0, -0.016111, 0.030876, 0.0, -0.045028, 0.095439, 0.0, 0.113804, 0.112188, 0.0, -0.237013, -0.071545, 0.0, -0.049702, -0.016108, 0.0, -0.009767, -0.000993, 0.0, -0.046577, -0.090045, 0.0, 0.037561, -0.003054, 0.0, -0.004208, -0.068739, 0.0, 0.063012, 0.09082, 0.0, -0.044714, 0.041287, 0.0, -0.048742, -0.161788, 0.0, -0.12355, 0.11281, 0.0, -0.087379, -0.059978]]}, "free_energy": -337.6637059, "mtime": 25.07821917579399, "numbers": {"__ndarray__": [[54], "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, 5, 5, 5, 5, 5, 5]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[54, 3], "float64", [7.45039, 5.87868, 0.88902, 7.45039, 4.88501, 8.21803, 7.45039, 5.10627, 3.75367, 7.45039, 4.11071, 11.08541, 7.45039, 4.41182, 6.61828, 7.45039, 4.69151, 2.10606, 7.45039, 3.70679, 9.50813, 7.45039, 3.98763, 4.97509, 7.45039, 3.30449, 7.83381, 7.45039, 3.40557, 3.31611, 7.45039, 2.5459, 10.71123, 7.45039, 2.71344, 6.19159, 7.45039, 3.02661, 1.72411, 7.45039, 2.00967, 9.05656, 7.45039, 2.28767, 4.60135, 7.45039, 2.46347, 0.1755, 7.45039, 1.59056, 7.46741, 7.45039, 1.82915, 2.94856, 7.45039, 6.91865, 10.31645, 7.45039, 1.12694, 5.81164, 7.45039, 6.48013, 8.62419, 7.45039, 5.70893, 11.42259, 7.45039, 6.26452, 2.54852, 7.45039, 5.58184, 5.36567, 7.45039, 4.65471, 12.65971, 7.45039, 3.66005, 20.00032, 7.45039, 3.87889, 15.52459, 7.45039, 2.96208, 22.85249, 7.45039, 3.18632, 18.38841, 7.45039, 8.23805, 25.68842, 7.45039, 3.46209, 13.88012, 7.45039, 2.49032, 21.25167, 7.45039, 2.75526, 16.75168, 7.45039, 7.83609, 24.10988, 7.45039, 8.11906, 19.5797, 7.45039, 2.17762, 15.09293, 7.45039, 7.43277, 22.43687, 7.45039, 7.53762, 17.93873, 7.45039, 6.67293, 25.31218, 7.45039, 1.80025, 13.49513, 7.45039, 6.84648, 20.79082, 7.45039, 7.10903, 16.33947, 7.45039, 6.14013, 23.65366, 7.45039, 7.28418, 11.91959, 7.45039, 6.41531, 19.19775, 7.45039, 6.65177, 14.69328, 7.45039, 5.71814, 22.06596, 7.45039, 5.94753, 17.55788, 7.45039, 4.99385, 24.94669, 7.45039, 5.25796, 20.40779, 7.45039, 4.55739, 23.25197, 7.45039, 3.78399, 26.05327, 7.45039, 5.03604, 14.32038, 7.45039, 4.35128, 17.14182]]}, "stress": {"__ndarray__": [[6], "float64", [-7.81436942560584e-05, -0.0003747589324454085, 0.00023594776948576482, 0.0007451113594479433, -0.0, -0.0]]}, "unique_id": "c5e32bed08d2969f7eef851fe527be14", "user": "hecc"}, "14": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [14.949981652, 0.0, 0.0, 0.0, 6.055447276, -0.027128919, 0.0, 2.198768322, 29.220999207]]}, "ctime": 20.02080492259548, "energy": -375.36068552, "forces": {"__ndarray__": [[60, 3], "float64", [0.0, 0.116913, -0.00166, 0.0, 0.04085, -0.058065, 0.0, 0.058849, 0.081971, 0.0, 0.058975, -0.232031, 0.0, 0.07084, -0.008719, 0.0, 0.116425, 0.197657, 0.0, -0.189262, 0.021667, 0.0, 0.105558, 0.065091, 0.0, 0.041431, 0.128505, 0.0, -0.009531, -0.012717, 0.0, 0.143062, -0.247131, 0.0, 0.010603, -0.052495, 0.0, 0.008202, 0.133358, 0.0, 0.112167, 0.0872, 0.0, -0.019227, 0.10556, 0.0, -0.248474, -0.100585, 0.0, -0.101562, -0.012949, 0.0, -0.016385, -0.002414, 0.0, 0.014813, 0.00569, 0.0, -0.006691, 0.032853, 0.0, -0.013092, 0.010609, 0.0, -0.120561, -0.172193, 0.0, -0.13122, 0.080642, 0.0, -0.068328, -0.056699, 0.0, 0.093895, -0.009685, 0.0, -0.045324, -0.012731, 0.0, 0.093371, 0.08766, 0.0, 0.107668, -0.017998, 0.0, 0.095553, 0.004444, 0.0, 0.004855, -0.258157, 0.0, 0.103912, 0.008194, 0.0, 0.165576, 0.197646, 0.0, 0.083546, -0.03596, 0.0, 0.155147, 0.084375, 0.0, -0.181609, -0.000946, 0.0, 0.135313, 0.030759, 0.0, 0.078909, 0.060521, 0.0, -0.052247, -0.088268, 0.0, 0.037928, 0.124411, 0.0, -0.078754, -0.072541, 0.0, 0.163425, -0.191174, 0.0, -0.133702, 0.049151, 0.0, -0.018543, 0.16467, 0.0, -0.058319, 0.068812, 0.0, -0.101193, 0.124755, 0.0, 0.070218, 0.101358, 0.0, -0.121331, -0.043929, 0.0, -0.24468, -0.104062, 0.0, -0.021596, -0.120054, 0.0, 0.012609, 0.010273, 0.0, -0.051626, -0.113934, 0.0, 0.056705, 0.001937, 0.0, 0.025008, -0.035345, 0.0, 0.0827, 0.079508, 0.0, 0.002169, 0.143024, 0.0, -0.063127, 0.041342, 0.0, -0.036812, -0.187422, 0.0, -0.144635, 0.063583, 0.0, -0.094106, -0.092318, 0.0, -0.095258, -0.055046]]}, "free_energy": -375.41712365, "mtime": 25.07821917599583, "numbers": {"__ndarray__": [[60], "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, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[60, 3], "float64", [7.47499, 5.88335, 0.89413, 7.47499, 4.89041, 8.21909, 7.47499, 5.10918, 3.7571, 7.47499, 4.11481, 11.08648, 7.47499, 4.41593, 6.62003, 7.47499, 4.69605, 2.10975, 7.47499, 3.71035, 9.50922, 7.47499, 3.99076, 4.97767, 7.47499, 3.30882, 7.83544, 7.47499, 3.40869, 3.31706, 7.47499, 2.54823, 10.71137, 7.47499, 2.71696, 6.19221, 7.47499, 3.03045, 1.7262, 7.47499, 2.01257, 9.05684, 7.47499, 2.29107, 4.60203, 7.47499, 2.47064, 0.17647, 7.47499, 1.5942, 7.46687, 7.47499, 1.83176, 2.94984, 7.47499, 0.86738, 10.34241, 7.47499, 1.12978, 5.8118, 7.47499, 6.48649, 8.62383, 7.47499, 5.71398, 11.42595, 7.47499, 0.2143, 2.58183, 7.47499, 5.58618, 5.36828, 7.47499, 4.65607, 12.66133, 7.47499, 2.96165, 22.86078, 7.47499, 3.87852, 15.52505, 7.47499, 2.26168, 25.70839, 7.47499, 3.18536, 18.38667, 7.47499, 7.54093, 28.54342, 7.47499, 2.49007, 21.24713, 7.47499, 3.46232, 13.88216, 7.47499, 7.84537, 24.07837, 7.47499, 2.75195, 16.75478, 7.47499, 7.13843, 26.96415, 7.47499, 2.06144, 19.6121, 7.47499, 7.42448, 22.43843, 7.47499, 2.17707, 15.09278, 7.47499, 6.73613, 25.29444, 7.47499, 1.48425, 17.96924, 7.47499, 5.97445, 28.16694, 7.47499, 6.84749, 20.79315, 7.47499, 1.80016, 13.49247, 7.47499, 6.15194, 23.64244, 7.47499, 7.11031, 16.33635, 7.47499, 5.44157, 26.50638, 7.47499, 6.41469, 19.19033, 7.47499, 1.23744, 11.94434, 7.47499, 5.72002, 22.0481, 7.47499, 6.65411, 14.69358, 7.47499, 5.02141, 24.91721, 7.47499, 5.94738, 17.55995, 7.47499, 4.29387, 27.79805, 7.47499, 5.25515, 20.40816, 7.47499, 4.56266, 23.25694, 7.47499, 3.85863, 26.1018, 7.47499, 3.08465, 28.90828, 7.47499, 5.03705, 14.32237, 7.47499, 4.34947, 17.1434, 7.47499, 3.65602, 20.00435]]}, "stress": {"__ndarray__": [[6], "float64", [0.00038844032044934456, -0.0004188988849836549, 0.00035162789962488514, 0.000647824956702801, -0.0, -0.0]]}, "unique_id": "15604c46f720b4e19d5782099afa7e58", "user": "hecc"}, "15": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [21.966000026, 0.0, 0.0, 0.0, 6.048128971, 0.030586189, 0.0, 1.22204566, 11.769844983]]}, "ctime": 20.02080492463698, "energy": -149.94285689, "forces": {"__ndarray__": [[24, 3], "float64", [0.0, 0.03695, 0.065675, 0.0, -0.036417, -0.04615, 0.0, -0.027044, 0.080995, 0.0, -0.204311, 0.025733, 0.0, -0.071478, -0.087874, 0.0, -0.067773, 0.071225, 0.0, 0.10076, 0.032191, 0.0, 0.049335, 0.218472, 0.0, -0.041384, 0.049551, 0.0, 0.147001, 0.013099, 0.0, 0.019481, 0.129824, 0.0, -0.046849, -0.060313, 0.0, -0.019172, -0.008733, 0.0, -0.04074, 0.093977, 0.0, 0.067444, -0.161582, 0.0, 0.018641, -0.130363, 0.0, 0.171086, -0.105477, 0.0, 0.007194, 0.24406, 0.0, -0.183702, -0.017767, 0.0, 0.051938, 0.078161, 0.0, 0.079705, -0.095741, 0.0, -0.08211, -0.162875, 0.0, 0.018467, -0.00069, 0.0, 0.052977, -0.225399]]}, "free_energy": -149.95163355, "mtime": 25.078219176192917, "numbers": {"__ndarray__": [[24], "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]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[24, 3], "float64", [10.983, 6.09542, 10.57391, 10.983, 4.93451, 9.38897, 10.983, 5.39687, 7.73275, 10.983, 4.51583, 10.97682, 10.983, 3.81146, 8.11177, 10.983, 4.2378, 6.52272, 10.983, 6.31173, 4.5003, 10.983, 3.22075, 9.75504, 10.983, 4.69635, 4.87071, 10.983, 2.81883, 11.43048, 10.983, 2.53874, 6.89616, 10.983, 3.12069, 5.2365, 10.983, 2.11444, 8.53987, 10.983, 3.50019, 3.64528, 10.983, 5.64423, 1.60427, 10.983, 1.64167, 10.13887, 10.983, 4.06498, 2.09847, 10.983, 1.83554, 4.02657, 10.983, 4.43623, 0.49814, 10.983, 1.42169, 5.67486, 10.983, 0.94566, 7.28622, 10.983, 2.75809, 0.8601, 10.983, 0.64908, 2.80992, 10.983, 1.19478, 1.23803]]}, "stress": {"__ndarray__": [[6], "float64", [-0.00017705913088305626, -0.00046356312428847546, 0.00030668903391852567, -0.0010857791690477776, -0.0, -0.0]]}, "unique_id": "42c7dbc92480ca1b8604781ef0a60bde", "user": "hecc"}, "16": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [14.954511671, 0.0, 0.0, 0.0, 6.055202298, 0.027487422, 0.0, 1.929109404, 14.629377721]]}, "ctime": 20.0208049266791, "energy": -187.66087962, "forces": {"__ndarray__": [[30, 3], "float64", [0.0, 0.084716, -0.004805, 0.0, -0.075064, 0.03661, 0.0, 0.01037, -0.059384, 0.0, 0.15373, 0.039658, 0.0, 0.049373, -0.005841, 0.0, 0.067509, 0.219689, 0.0, 0.158492, -0.229365, 0.0, 0.103905, -0.039685, 0.0, 0.17087, -0.045593, 0.0, -0.14234, -0.027008, 0.0, 0.054253, -0.008653, 0.0, 0.027258, 0.059386, 0.0, 0.0282, -0.124092, 0.0, -0.040653, 0.003761, 0.0, 0.141414, 0.225028, 0.0, 0.011056, -0.10899, 0.0, -0.065269, -0.014796, 0.0, -0.068194, -0.095477, 0.0, 0.063633, -0.146155, 0.0, -0.213726, 0.059877, 0.0, -0.030949, 0.008738, 0.0, -0.083041, -0.015139, 0.0, -0.072852, 0.088437, 0.0, 0.028154, 0.01696, 0.0, 0.013008, 0.135981, 0.0, 0.070146, -0.099884, 0.0, -0.101124, -0.07978, 0.0, -0.136162, 0.187307, 0.0, -0.103274, -0.044407, 0.0, -0.103438, 0.067621]]}, "free_energy": -187.68197397, "mtime": 25.0782191764067, "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", [7.47726, 7.80715, 13.74057, 7.47726, 6.81235, 6.40124, 7.47726, 7.03074, 10.8772, 7.47726, 6.11302, 3.5506, 7.47726, 6.33899, 8.01372, 7.47726, 5.33731, 0.68616, 7.47726, 6.61455, 12.5207, 7.47726, 5.64155, 5.1519, 7.47726, 5.90686, 9.64958, 7.47726, 4.93375, 2.26528, 7.47726, 5.21922, 6.79449, 7.47726, 5.32901, 11.30999, 7.47726, 4.53143, 3.93712, 7.47726, 4.63762, 8.4358, 7.47726, 3.77086, 1.06035, 7.47726, 4.95176, 12.90863, 7.47726, 3.94567, 5.58383, 7.47726, 4.20872, 10.03548, 7.47726, 3.23778, 2.72096, 7.47726, 4.38983, 14.4583, 7.47726, 3.51495, 7.17819, 7.47726, 3.75083, 11.68169, 7.47726, 2.81674, 4.31058, 7.47726, 3.04659, 8.81729, 7.47726, 2.08983, 1.43023, 7.47726, 2.35656, 5.9678, 7.47726, 1.65488, 3.1243, 7.47726, 0.88121, 0.31961, 7.47726, 2.13357, 12.052, 7.47726, 1.44875, 9.23212]]}, "stress": {"__ndarray__": [[6], "float64", [3.124499468417159e-05, -0.00042680063553702315, 0.0003410423001473871, -0.0007537184005325364, -0.0, -0.0]]}, "unique_id": "e599d711126543cfbb34fbac0dd28080", "user": "hecc"}, "17": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [14.975493223, 0.0, 0.0, 0.0, 6.060921329, 0.024337095, 0.0, 2.6340087, 17.478370702]]}, "ctime": 20.02080492891058, "energy": -225.49796045, "forces": {"__ndarray__": [[36, 3], "float64", [0.0, 0.046252, -0.00535, 0.0, -0.024623, 0.041099, 0.0, 0.053478, -0.071182, 0.0, 0.087244, 0.045222, 0.0, 0.074596, 0.000783, 0.0, 0.027365, 0.25063, 0.0, 0.092471, -0.011282, 0.0, 0.130325, -0.182486, 0.0, 0.052884, 0.013001, 0.0, 0.102173, -0.099335, 0.0, -0.132225, 0.007051, 0.0, 0.0911, -0.043316, 0.0, 0.048704, -0.0631, 0.0, -0.051474, 0.073867, 0.0, 0.025927, -0.095521, 0.0, -0.036757, 0.056027, 0.0, 0.128174, 0.19319, 0.0, -0.082438, -0.028973, 0.0, -0.027541, -0.09736, 0.0, -0.00811, -0.076574, 0.0, -0.068628, -0.085557, 0.0, 0.096551, -0.108948, 0.0, -0.087901, 0.020382, 0.0, -0.186181, 0.04751, 0.0, -0.032889, 0.121851, 0.0, 0.032139, -0.027868, 0.0, -0.023798, 0.137532, 0.0, 0.050578, -0.007111, 0.0, 0.050813, 0.061131, 0.0, 0.026396, -0.085568, 0.0, -0.025043, -0.127136, 0.0, -0.09259, -0.040601, 0.0, -0.07808, 0.162086, 0.0, -0.124561, -0.092294, 0.0, -0.088092, 0.078418, 0.0, -0.046241, 0.039782]]}, "free_energy": -225.54156352, "mtime": 25.07821917682491, "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", [7.48775, 8.51709, 16.5877, 7.48775, 6.82021, 6.38908, 7.48775, 7.73956, 13.72497, 7.48775, 6.11808, 3.54137, 7.48775, 7.04422, 10.86408, 7.48775, 5.33971, 0.68102, 7.48775, 6.34869, 8.00382, 7.48775, 7.32162, 15.36651, 7.48775, 5.64743, 5.14571, 7.48775, 6.61155, 12.49588, 7.48775, 4.93723, 2.2611, 7.48775, 5.91958, 9.63871, 7.48775, 5.22657, 6.78531, 7.48775, 6.03578, 14.157, 7.48775, 4.53623, 3.9303, 7.48775, 5.34218, 11.28217, 7.48775, 3.77236, 1.05675, 7.48775, 4.64933, 8.43131, 7.48775, 5.65855, 15.75724, 7.48775, 3.95263, 5.58226, 7.48775, 4.91268, 12.88736, 7.48775, 3.24062, 2.71956, 7.48775, 4.21657, 10.03464, 7.48775, 5.09612, 17.30702, 7.48775, 3.52127, 7.17728, 7.48775, 4.45563, 14.52959, 7.48775, 2.82093, 4.3093, 7.48775, 3.74857, 11.66464, 7.48775, 2.0935, 1.43016, 7.48775, 3.05534, 8.81712, 7.48775, 2.3615, 5.96767, 7.48775, 1.65626, 3.12412, 7.48775, 0.8797, 0.32249, 7.48775, 2.83718, 14.90396, 7.48775, 2.14949, 12.08195, 7.48775, 1.4548, 9.22201]]}, "stress": {"__ndarray__": [[6], "float64", [0.0005898413369233456, -0.0007653712980705604, 0.0010159491649473955, -0.0008372859662189874, -0.0, -0.0]]}, "unique_id": "926571999189c91c119ec2f1d77611d2", "user": "hecc"}, "ids": [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17], "nextid": 18}