element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC96_21_2ehk6l_4l Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y3', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['20.3784', '0.83007989', '0.25542241', '0.10052144', '0.29936007', '0.20911845', '0.47549265', '0.18577203', '0.35693994', '0.19589233', '0.1956713', '0.37562991', '0.69595622', '0.12009439', '0.26306378', '0.50190587', '0.085462652', '0.14583802', '0.18232417', '0.097615551', '0.11893344', '0.68122464', '0.69991583', '0.60249463', '0.99521255', '0.18840254', '0.31083145', '0.46832427', '0.076141402', '0.18385106', '0.4667168', '0.62107522', '0.59200047', '0.96565829', '0.77895269', '0.5922375', '0.97149323'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.10052144 0. 0. ] [0.29936007 0. 0. ] [0. 0.20911845 0.5 ] [0.25 0.25 0.47549265] [0.68577203 0.85693994 0.19589233] [0.6956713 0.87562991 0.69595622] [0.62009439 0.76306378 0.50190587] [0.58546265 0.64583802 0.18232417] [0.59761555 0.61893344 0.68122464] [0.19991583 0.10249463 0.99521255] [0.68840254 0.81083145 0.46832427] [0.5761414 0.68385106 0.4667168 ] [0.12107522 0.09200047 0.96565829] [0.27895269 0.0922375 0.97149323]] spacegroup = 21 cell = [[20.3784, 0, 0], [0, 16.9157, 0], [0, 0, 5.2051]] ========================================= Step Time Energy fmax BFGS: 0 08:45:36 -639.631213 0.8056 BFGS: 1 08:45:36 -639.953451 0.7505 BFGS: 2 08:45:36 -640.546429 0.6975 BFGS: 3 08:45:36 -640.790606 0.5820 BFGS: 4 08:45:36 -640.929094 0.3310 BFGS: 5 08:45:36 -641.002416 0.2716 BFGS: 6 08:45:36 -641.085405 0.3288 BFGS: 7 08:45:36 -641.181724 0.3810 BFGS: 8 08:45:36 -641.259473 0.2491 BFGS: 9 08:45:36 -641.312672 0.2250 BFGS: 10 08:45:36 -641.353384 0.2126 BFGS: 11 08:45:36 -641.390596 0.1690 BFGS: 12 08:45:36 -641.424324 0.1655 BFGS: 13 08:45:36 -641.455529 0.2022 BFGS: 14 08:45:36 -641.486878 0.2252 BFGS: 15 08:45:36 -641.518655 0.1953 BFGS: 16 08:45:36 -641.548429 0.2031 BFGS: 17 08:45:36 -641.574012 0.1690 BFGS: 18 08:45:36 -641.593282 0.1184 BFGS: 19 08:45:36 -641.607479 0.0997 BFGS: 20 08:45:36 -641.619931 0.1048 BFGS: 21 08:45:36 -641.629092 0.1011 BFGS: 22 08:45:36 -641.637797 0.1134 BFGS: 23 08:45:36 -641.645929 0.1084 BFGS: 24 08:45:36 -641.652647 0.0940 BFGS: 25 08:45:36 -641.657436 0.0789 BFGS: 26 08:45:37 -641.661513 0.0838 BFGS: 27 08:45:37 -641.666643 0.0971 BFGS: 28 08:45:37 -641.674013 0.1149 BFGS: 29 08:45:37 -641.682490 0.1010 BFGS: 30 08:45:37 -641.689110 0.0963 BFGS: 31 08:45:37 -641.693108 0.0985 BFGS: 32 08:45:37 -641.696118 0.0974 BFGS: 33 08:45:37 -641.699118 0.0950 BFGS: 34 08:45:37 -641.702050 0.0909 BFGS: 35 08:45:37 -641.704558 0.0875 BFGS: 36 08:45:37 -641.706618 0.0844 BFGS: 37 08:45:37 -641.708773 0.0824 BFGS: 38 08:45:37 -641.711633 0.0798 BFGS: 39 08:45:37 -641.715590 0.0770 BFGS: 40 08:45:37 -641.720612 0.0733 BFGS: 41 08:45:37 -641.725807 0.0814 BFGS: 42 08:45:37 -641.730664 0.0908 BFGS: 43 08:45:37 -641.734843 0.0775 BFGS: 44 08:45:37 -641.738882 0.0612 BFGS: 45 08:45:37 -641.742083 0.0592 BFGS: 46 08:45:37 -641.744286 0.0579 BFGS: 47 08:45:37 -641.745898 0.0555 BFGS: 48 08:45:37 -641.747677 0.0530 BFGS: 49 08:45:37 -641.750166 0.0493 BFGS: 50 08:45:37 -641.753222 0.0503 BFGS: 51 08:45:37 -641.756088 0.0625 BFGS: 52 08:45:37 -641.758425 0.0681 BFGS: 53 08:45:37 -641.760680 0.0584 BFGS: 54 08:45:37 -641.763143 0.0434 BFGS: 55 08:45:37 -641.765222 0.0422 BFGS: 56 08:45:37 -641.766502 0.0434 BFGS: 57 08:45:37 -641.767466 0.0451 BFGS: 58 08:45:37 -641.768505 0.0470 BFGS: 59 08:45:37 -641.769647 0.0482 BFGS: 60 08:45:37 -641.770470 0.0480 BFGS: 61 08:45:37 -641.770970 0.0467 BFGS: 62 08:45:37 -641.771445 0.0450 BFGS: 63 08:45:37 -641.772122 0.0428 BFGS: 64 08:45:37 -641.772875 0.0409 BFGS: 65 08:45:37 -641.773420 0.0405 BFGS: 66 08:45:37 -641.773733 0.0411 BFGS: 67 08:45:37 -641.774005 0.0420 BFGS: 68 08:45:37 -641.774346 0.0425 BFGS: 69 08:45:37 -641.774690 0.0423 BFGS: 70 08:45:37 -641.774976 0.0411 BFGS: 71 08:45:37 -641.775281 0.0396 BFGS: 72 08:45:37 -641.775818 0.0367 BFGS: 73 08:45:37 -641.776875 0.0519 BFGS: 74 08:45:37 -641.778233 0.0624 BFGS: 75 08:45:37 -641.779663 0.0639 BFGS: 76 08:45:37 -641.781095 0.0590 BFGS: 77 08:45:38 -641.782456 0.0497 BFGS: 78 08:45:38 -641.783705 0.0375 BFGS: 79 08:45:38 -641.784847 0.0349 BFGS: 80 08:45:38 -641.785904 0.0351 BFGS: 81 08:45:38 -641.786893 0.0340 BFGS: 82 08:45:38 -641.787807 0.0302 BFGS: 83 08:45:38 -641.788578 0.0219 BFGS: 84 08:45:38 -641.788881 0.0173 BFGS: 85 08:45:38 -641.789111 0.0124 BFGS: 86 08:45:38 -641.789198 0.0127 BFGS: 87 08:45:38 -641.789327 0.0124 BFGS: 88 08:45:38 -641.789471 0.0159 BFGS: 89 08:45:38 -641.789625 0.0174 BFGS: 90 08:45:38 -641.789759 0.0139 BFGS: 91 08:45:38 -641.789906 0.0127 BFGS: 92 08:45:38 -641.790083 0.0136 BFGS: 93 08:45:38 -641.790264 0.0138 BFGS: 94 08:45:38 -641.790413 0.0142 BFGS: 95 08:45:38 -641.790540 0.0141 BFGS: 96 08:45:38 -641.790676 0.0123 BFGS: 97 08:45:38 -641.790809 0.0092 BFGS: 98 08:45:38 -641.790895 0.0085 BFGS: 99 08:45:38 -641.790939 0.0080 BFGS: 100 08:45:38 -641.790978 0.0078 BFGS: 101 08:45:38 -641.791041 0.0076 BFGS: 102 08:45:38 -641.791123 0.0076 BFGS: 103 08:45:38 -641.791182 0.0078 BFGS: 104 08:45:38 -641.791202 0.0080 BFGS: 105 08:45:38 -641.791209 0.0081 BFGS: 106 08:45:38 -641.791219 0.0081 BFGS: 107 08:45:38 -641.791245 0.0080 BFGS: 108 08:45:38 -641.791302 0.0082 BFGS: 109 08:45:38 -641.791407 0.0107 BFGS: 110 08:45:38 -641.791532 0.0091 BFGS: 111 08:45:38 -641.791604 0.0058 BFGS: 112 08:45:38 -641.791622 0.0057 BFGS: 113 08:45:38 -641.791626 0.0057 BFGS: 114 08:45:38 -641.791632 0.0056 BFGS: 115 08:45:38 -641.791648 0.0055 BFGS: 116 08:45:38 -641.791685 0.0062 BFGS: 117 08:45:38 -641.791765 0.0085 BFGS: 118 08:45:38 -641.791894 0.0091 BFGS: 119 08:45:38 -641.792016 0.0061 BFGS: 120 08:45:38 -641.792063 0.0019 BFGS: 121 08:45:38 -641.792070 0.0002 BFGS: 122 08:45:38 -641.792070 0.0000 BFGS: 123 08:45:38 -641.792070 0.0000 BFGS: 124 08:45:38 -641.792070 0.0000 BFGS: 125 08:45:38 -641.792070 0.0000 BFGS: 126 08:45:38 -641.792070 0.0000 BFGS: 127 08:45:38 -641.792070 0.0000 BFGS: 128 08:45:39 -641.792070 0.0000 Minimization converged after 128 steps. Maximum force component: 3.999765636752972e-09 eV/Angstrom Maximum stress component: 8.536838156997713e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[9.99157158e-02 1.14493152e-35 2.02773328e-34] [9.00084284e-01 0.00000000e+00 1.38673574e-34] [5.99915716e-01 5.00000000e-01 2.00904382e-34] [4.00084284e-01 5.00000000e-01 1.23265919e-34] [2.94443496e-01 0.00000000e+00 1.04631854e-35] [7.05556504e-01 7.54088810e-36 0.00000000e+00] [7.94443496e-01 5.00000000e-01 0.00000000e+00] [2.05556504e-01 5.00000000e-01 0.00000000e+00] [1.74337224e-16 2.11366102e-01 5.00000000e-01] [1.74337224e-16 7.88633898e-01 5.00000000e-01] [5.00000000e-01 7.11366102e-01 5.00000000e-01] [5.00000000e-01 2.88633898e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 4.99046121e-01] [7.50000000e-01 7.50000000e-01 4.99046121e-01] [7.50000000e-01 2.50000000e-01 5.00953879e-01] [2.50000000e-01 7.50000000e-01 5.00953879e-01] [6.90121030e-01 8.47401174e-01 1.45008701e-01] [3.09878970e-01 1.52598826e-01 1.45008701e-01] [3.09878970e-01 8.47401174e-01 8.54991299e-01] [6.90121030e-01 1.52598826e-01 8.54991299e-01] [1.90121030e-01 3.47401174e-01 1.45008701e-01] [8.09878970e-01 6.52598826e-01 1.45008701e-01] [8.09878970e-01 3.47401174e-01 8.54991299e-01] [1.90121030e-01 6.52598826e-01 8.54991299e-01] [7.00259176e-01 8.83537531e-01 6.47555040e-01] [2.99740824e-01 1.16462469e-01 6.47555040e-01] [2.99740824e-01 8.83537531e-01 3.52444960e-01] [7.00259176e-01 1.16462469e-01 3.52444960e-01] [2.00259176e-01 3.83537531e-01 6.47555040e-01] [7.99740824e-01 6.16462469e-01 6.47555040e-01] [7.99740824e-01 3.83537531e-01 3.52444960e-01] [2.00259176e-01 6.16462469e-01 3.52444960e-01] [6.20701200e-01 7.65070446e-01 4.85367593e-01] [3.79298800e-01 2.34929554e-01 4.85367593e-01] [3.79298800e-01 7.65070446e-01 5.14632407e-01] [6.20701200e-01 2.34929554e-01 5.14632407e-01] [1.20701200e-01 2.65070446e-01 4.85367593e-01] [8.79298800e-01 7.34929554e-01 4.85367593e-01] [8.79298800e-01 2.65070446e-01 5.14632407e-01] [1.20701200e-01 7.34929554e-01 5.14632407e-01] [5.81374023e-01 6.51716727e-01 1.45998863e-01] [4.18625977e-01 3.48283273e-01 1.45998863e-01] [4.18625977e-01 6.51716727e-01 8.54001137e-01] [5.81374023e-01 3.48283273e-01 8.54001137e-01] [8.13740233e-02 1.51716727e-01 1.45998863e-01] [9.18625977e-01 8.48283273e-01 1.45998863e-01] [9.18625977e-01 1.51716727e-01 8.54001137e-01] [8.13740233e-02 8.48283273e-01 8.54001137e-01] [5.97916911e-01 6.15941521e-01 6.45808722e-01] [4.02083089e-01 3.84058479e-01 6.45808722e-01] [4.02083089e-01 6.15941521e-01 3.54191278e-01] [5.97916911e-01 3.84058479e-01 3.54191278e-01] [9.79169115e-02 1.15941521e-01 6.45808722e-01] [9.02083089e-01 8.84058479e-01 6.45808722e-01] [9.02083089e-01 1.15941521e-01 3.54191278e-01] [9.79169115e-02 8.84058479e-01 3.54191278e-01] [1.97119280e-01 1.10446804e-01 9.79016116e-01] [8.02880720e-01 8.89553196e-01 9.79016116e-01] [8.02880720e-01 1.10446804e-01 2.09838835e-02] [1.97119280e-01 8.89553196e-01 2.09838835e-02] [6.97119280e-01 6.10446804e-01 9.79016116e-01] [3.02880720e-01 3.89553196e-01 9.79016116e-01] [3.02880720e-01 6.10446804e-01 2.09838835e-02] [6.97119280e-01 3.89553196e-01 2.09838835e-02] [6.89770462e-01 8.11159256e-01 4.37786774e-01] [3.10229538e-01 1.88840744e-01 4.37786774e-01] [3.10229538e-01 8.11159256e-01 5.62213226e-01] [6.89770462e-01 1.88840744e-01 5.62213226e-01] [1.89770462e-01 3.11159256e-01 4.37786774e-01] [8.10229538e-01 6.88840744e-01 4.37786774e-01] [8.10229538e-01 3.11159256e-01 5.62213226e-01] [1.89770462e-01 6.88840744e-01 5.62213226e-01] [5.75233086e-01 6.85560256e-01 4.42223846e-01] [4.24766914e-01 3.14439744e-01 4.42223846e-01] [4.24766914e-01 6.85560256e-01 5.57776154e-01] [5.75233086e-01 3.14439744e-01 5.57776154e-01] [7.52330861e-02 1.85560256e-01 4.42223846e-01] [9.24766914e-01 8.14439744e-01 4.42223846e-01] [9.24766914e-01 1.85560256e-01 5.57776154e-01] [7.52330861e-02 8.14439744e-01 5.57776154e-01] [1.19552873e-01 9.33263902e-02 9.41055030e-01] [8.80447127e-01 9.06673610e-01 9.41055030e-01] [8.80447127e-01 9.33263902e-02 5.89449703e-02] [1.19552873e-01 9.06673610e-01 5.89449703e-02] [6.19552873e-01 5.93326390e-01 9.41055030e-01] [3.80447127e-01 4.06673610e-01 9.41055030e-01] [3.80447127e-01 5.93326390e-01 5.89449703e-02] [6.19552873e-01 4.06673610e-01 5.89449703e-02] [2.74581138e-01 9.28638607e-02 9.37529431e-01] [7.25418862e-01 9.07136139e-01 9.37529431e-01] [7.25418862e-01 9.28638607e-02 6.24705693e-02] [2.74581138e-01 9.07136139e-01 6.24705693e-02] [7.74581138e-01 5.92863861e-01 9.37529431e-01] [2.25418862e-01 4.07136139e-01 9.37529431e-01] [2.25418862e-01 5.92863861e-01 6.24705693e-02] [7.74581138e-01 4.07136139e-01 6.24705693e-02]] cellpar = Cell([20.628653964012702, 16.683009517536668, 5.180660404407193]) forces = [[-2.13203941e-10 0.00000000e+00 0.00000000e+00] [ 2.13203941e-10 0.00000000e+00 0.00000000e+00] [-2.13203941e-10 0.00000000e+00 0.00000000e+00] [ 2.13203941e-10 0.00000000e+00 0.00000000e+00] [-7.23882065e-12 0.00000000e+00 0.00000000e+00] [ 7.23882065e-12 0.00000000e+00 0.00000000e+00] [-7.23882065e-12 0.00000000e+00 0.00000000e+00] [ 7.23882065e-12 0.00000000e+00 3.19282848e-32] [ 0.00000000e+00 1.03919369e-09 0.00000000e+00] [ 0.00000000e+00 -1.03919369e-09 0.00000000e+00] [ 0.00000000e+00 1.03919369e-09 0.00000000e+00] [ 0.00000000e+00 -1.03919369e-09 0.00000000e+00] [-2.03414233e-30 -2.30310045e-29 -1.30628725e-09] [-1.62731386e-29 1.31605740e-29 -1.30628725e-09] [ 0.00000000e+00 -1.97408610e-29 1.30628725e-09] [-8.13656932e-30 -9.87043049e-30 1.30628725e-09] [ 4.98350777e-10 2.25504167e-09 -3.99976564e-09] [-4.98350777e-10 -2.25504167e-09 -3.99976564e-09] [-4.98350777e-10 2.25504167e-09 3.99976564e-09] [ 4.98350777e-10 -2.25504167e-09 3.99976564e-09] [ 4.98350777e-10 2.25504167e-09 -3.99976564e-09] [-4.98350777e-10 -2.25504167e-09 -3.99976564e-09] [-4.98350777e-10 2.25504167e-09 3.99976564e-09] [ 4.98350777e-10 -2.25504167e-09 3.99976564e-09] [-5.52871467e-10 -1.50963299e-09 -1.39594888e-09] [ 5.52871467e-10 1.50963299e-09 -1.39594888e-09] [ 5.52871467e-10 -1.50963299e-09 1.39594888e-09] [-5.52871467e-10 1.50963299e-09 1.39594888e-09] [-5.52871467e-10 -1.50963299e-09 -1.39594888e-09] [ 5.52871467e-10 1.50963299e-09 -1.39594888e-09] [ 5.52871467e-10 -1.50963299e-09 1.39594888e-09] [-5.52871467e-10 1.50963299e-09 1.39594888e-09] [-2.69126269e-09 -1.12430370e-09 8.28307043e-10] [ 2.69126269e-09 1.12430370e-09 8.28307043e-10] [ 2.69126269e-09 -1.12430370e-09 -8.28307043e-10] [-2.69126269e-09 1.12430370e-09 -8.28307043e-10] [-2.69126269e-09 -1.12430370e-09 8.28307043e-10] [ 2.69126269e-09 1.12430370e-09 8.28307043e-10] [ 2.69126269e-09 -1.12430370e-09 -8.28307043e-10] [-2.69126269e-09 1.12430370e-09 -8.28307043e-10] [-7.88873956e-10 7.24514899e-10 -4.45707794e-10] [ 7.88873956e-10 -7.24514899e-10 -4.45707794e-10] [ 7.88873956e-10 7.24514899e-10 4.45707794e-10] [-7.88873956e-10 -7.24514899e-10 4.45707794e-10] [-7.88873956e-10 7.24514899e-10 -4.45707794e-10] [ 7.88873956e-10 -7.24514899e-10 -4.45707794e-10] [ 7.88873956e-10 7.24514899e-10 4.45707794e-10] [-7.88873956e-10 -7.24514899e-10 4.45707794e-10] [ 1.65952913e-10 2.52306388e-10 2.87067041e-09] [-1.65952913e-10 -2.52306388e-10 2.87067041e-09] [-1.65952913e-10 2.52306388e-10 -2.87067041e-09] [ 1.65952913e-10 -2.52306388e-10 -2.87067041e-09] [ 1.65952913e-10 2.52306388e-10 2.87067041e-09] [-1.65952913e-10 -2.52306388e-10 2.87067041e-09] [-1.65952913e-10 2.52306388e-10 -2.87067041e-09] [ 1.65952913e-10 -2.52306388e-10 -2.87067041e-09] [-8.95809920e-10 -1.22591527e-09 -1.00597669e-09] [ 8.95809920e-10 1.22591527e-09 -1.00597669e-09] [ 8.95809920e-10 -1.22591527e-09 1.00597669e-09] [-8.95809920e-10 1.22591527e-09 1.00597669e-09] [-8.95809920e-10 -1.22591527e-09 -1.00597669e-09] [ 8.95809920e-10 1.22591527e-09 -1.00597669e-09] [ 8.95809920e-10 -1.22591527e-09 1.00597669e-09] [-8.95809920e-10 1.22591527e-09 1.00597669e-09] [ 3.23365612e-09 2.32121861e-09 3.54746895e-09] [-3.23365612e-09 -2.32121861e-09 3.54746895e-09] [-3.23365612e-09 2.32121861e-09 -3.54746895e-09] [ 3.23365612e-09 -2.32121861e-09 -3.54746895e-09] [ 3.23365612e-09 2.32121861e-09 3.54746895e-09] [-3.23365612e-09 -2.32121861e-09 3.54746895e-09] [-3.23365612e-09 2.32121861e-09 -3.54746895e-09] [ 3.23365612e-09 -2.32121861e-09 -3.54746895e-09] [-1.56265632e-10 -1.86459148e-09 -5.13854600e-10] [ 1.56265632e-10 1.86459148e-09 -5.13854600e-10] [ 1.56265632e-10 -1.86459148e-09 5.13854600e-10] [-1.56265632e-10 1.86459148e-09 5.13854600e-10] [-1.56265632e-10 -1.86459148e-09 -5.13854600e-10] [ 1.56265632e-10 1.86459148e-09 -5.13854600e-10] [ 1.56265632e-10 -1.86459148e-09 5.13854600e-10] [-1.56265632e-10 1.86459148e-09 5.13854600e-10] [ 3.07554860e-09 -6.68267950e-10 -9.35297340e-10] [-3.07554860e-09 6.68267950e-10 -9.35297340e-10] [-3.07554860e-09 -6.68267950e-10 9.35297340e-10] [ 3.07554860e-09 6.68267950e-10 9.35297340e-10] [ 3.07554860e-09 -6.68267950e-10 -9.35297340e-10] [-3.07554860e-09 6.68267950e-10 -9.35297340e-10] [-3.07554860e-09 -6.68267950e-10 9.35297340e-10] [ 3.07554860e-09 6.68267950e-10 9.35297340e-10] [-1.43430565e-09 3.95347186e-10 2.59597678e-09] [ 1.43430565e-09 -3.95347186e-10 2.59597678e-09] [ 1.43430565e-09 3.95347186e-10 -2.59597678e-09] [-1.43430565e-09 -3.95347186e-10 -2.59597678e-09] [-1.43430565e-09 3.95347186e-10 2.59597678e-09] [ 1.43430565e-09 -3.95347186e-10 2.59597678e-09] [ 1.43430565e-09 3.95347186e-10 -2.59597678e-09] [-1.43430565e-09 -3.95347186e-10 -2.59597678e-09]] stress = [6.90671210e-12 8.53683816e-12 1.64061891e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.685334060656399 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0