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 16:10:25 -639.631213 0.805617 BFGS: 1 16:10:26 -639.953451 0.750475 BFGS: 2 16:10:26 -640.546429 0.697490 BFGS: 3 16:10:26 -640.790606 0.582025 BFGS: 4 16:10:26 -640.929094 0.330991 BFGS: 5 16:10:27 -641.002416 0.271608 BFGS: 6 16:10:27 -641.085405 0.328814 BFGS: 7 16:10:27 -641.181724 0.381025 BFGS: 8 16:10:28 -641.259473 0.249130 BFGS: 9 16:10:28 -641.312672 0.225028 BFGS: 10 16:10:28 -641.353384 0.212588 BFGS: 11 16:10:28 -641.390596 0.168951 BFGS: 12 16:10:28 -641.424324 0.165491 BFGS: 13 16:10:29 -641.455529 0.202216 BFGS: 14 16:10:29 -641.486878 0.225219 BFGS: 15 16:10:29 -641.518655 0.195260 BFGS: 16 16:10:29 -641.548429 0.203147 BFGS: 17 16:10:30 -641.574012 0.169027 BFGS: 18 16:10:30 -641.593282 0.118441 BFGS: 19 16:10:30 -641.607479 0.099742 BFGS: 20 16:10:31 -641.619931 0.104754 BFGS: 21 16:10:31 -641.629092 0.101061 BFGS: 22 16:10:31 -641.637797 0.113380 BFGS: 23 16:10:31 -641.645929 0.108365 BFGS: 24 16:10:32 -641.652647 0.093972 BFGS: 25 16:10:32 -641.657436 0.078916 BFGS: 26 16:10:32 -641.661513 0.083776 BFGS: 27 16:10:32 -641.666643 0.097083 BFGS: 28 16:10:33 -641.674013 0.114917 BFGS: 29 16:10:33 -641.682490 0.101017 BFGS: 30 16:10:33 -641.689110 0.096335 BFGS: 31 16:10:34 -641.693108 0.098497 BFGS: 32 16:10:34 -641.696118 0.097428 BFGS: 33 16:10:34 -641.699118 0.094983 BFGS: 34 16:10:35 -641.702050 0.090934 BFGS: 35 16:10:35 -641.704558 0.087457 BFGS: 36 16:10:36 -641.706618 0.084429 BFGS: 37 16:10:37 -641.708773 0.082370 BFGS: 38 16:10:37 -641.711633 0.079773 BFGS: 39 16:10:37 -641.715590 0.077050 BFGS: 40 16:10:37 -641.720612 0.073253 BFGS: 41 16:10:38 -641.725807 0.081385 BFGS: 42 16:10:39 -641.730664 0.090817 BFGS: 43 16:10:39 -641.734843 0.077492 BFGS: 44 16:10:40 -641.738882 0.061235 BFGS: 45 16:10:40 -641.742083 0.059246 BFGS: 46 16:10:41 -641.744286 0.057925 BFGS: 47 16:10:42 -641.745898 0.055458 BFGS: 48 16:10:42 -641.747677 0.053043 BFGS: 49 16:10:42 -641.750166 0.049294 BFGS: 50 16:10:42 -641.753222 0.050286 BFGS: 51 16:10:42 -641.756088 0.062498 BFGS: 52 16:10:42 -641.758425 0.068072 BFGS: 53 16:10:43 -641.760680 0.058389 BFGS: 54 16:10:44 -641.763143 0.043389 BFGS: 55 16:10:44 -641.765222 0.042232 BFGS: 56 16:10:45 -641.766502 0.043379 BFGS: 57 16:10:45 -641.767466 0.045095 BFGS: 58 16:10:45 -641.768505 0.047040 BFGS: 59 16:10:46 -641.769647 0.048245 BFGS: 60 16:10:46 -641.770470 0.048015 BFGS: 61 16:10:47 -641.770970 0.046694 BFGS: 62 16:10:47 -641.771445 0.045029 BFGS: 63 16:10:47 -641.772122 0.042795 BFGS: 64 16:10:48 -641.772875 0.040897 BFGS: 65 16:10:48 -641.773420 0.040526 BFGS: 66 16:10:49 -641.773733 0.041115 BFGS: 67 16:10:50 -641.774005 0.041970 BFGS: 68 16:10:51 -641.774346 0.042457 BFGS: 69 16:10:51 -641.774690 0.042324 BFGS: 70 16:10:52 -641.774976 0.041096 BFGS: 71 16:10:53 -641.775281 0.039603 BFGS: 72 16:10:53 -641.775818 0.036703 BFGS: 73 16:10:53 -641.776875 0.051904 BFGS: 74 16:10:53 -641.778233 0.062358 BFGS: 75 16:10:54 -641.779663 0.063923 BFGS: 76 16:10:54 -641.781095 0.059022 BFGS: 77 16:10:54 -641.782456 0.049677 BFGS: 78 16:10:54 -641.783705 0.037546 BFGS: 79 16:10:55 -641.784847 0.034866 BFGS: 80 16:10:55 -641.785904 0.035134 BFGS: 81 16:10:56 -641.786893 0.034010 BFGS: 82 16:10:56 -641.787807 0.030185 BFGS: 83 16:10:56 -641.788578 0.021947 BFGS: 84 16:10:56 -641.788881 0.017313 BFGS: 85 16:10:57 -641.789111 0.012368 BFGS: 86 16:10:57 -641.789198 0.012682 BFGS: 87 16:10:57 -641.789327 0.012399 BFGS: 88 16:10:57 -641.789471 0.015876 BFGS: 89 16:10:57 -641.789625 0.017447 BFGS: 90 16:10:57 -641.789759 0.013899 BFGS: 91 16:10:57 -641.789906 0.012745 BFGS: 92 16:10:58 -641.790083 0.013552 BFGS: 93 16:10:58 -641.790264 0.013750 BFGS: 94 16:10:58 -641.790413 0.014202 BFGS: 95 16:10:58 -641.790540 0.014142 BFGS: 96 16:10:58 -641.790676 0.012273 BFGS: 97 16:10:58 -641.790809 0.009200 BFGS: 98 16:10:59 -641.790895 0.008467 BFGS: 99 16:10:59 -641.790939 0.008025 BFGS: 100 16:10:59 -641.790978 0.007790 BFGS: 101 16:10:59 -641.791041 0.007615 BFGS: 102 16:10:59 -641.791123 0.007625 BFGS: 103 16:10:59 -641.791182 0.007844 BFGS: 104 16:11:00 -641.791202 0.008040 BFGS: 105 16:11:00 -641.791209 0.008095 BFGS: 106 16:11:00 -641.791219 0.008095 BFGS: 107 16:11:00 -641.791245 0.007952 BFGS: 108 16:11:00 -641.791302 0.008186 BFGS: 109 16:11:01 -641.791407 0.010719 BFGS: 110 16:11:01 -641.791532 0.009104 BFGS: 111 16:11:01 -641.791604 0.005809 BFGS: 112 16:11:01 -641.791622 0.005700 BFGS: 113 16:11:02 -641.791626 0.005678 BFGS: 114 16:11:02 -641.791632 0.005624 BFGS: 115 16:11:03 -641.791648 0.005471 BFGS: 116 16:11:03 -641.791685 0.006183 BFGS: 117 16:11:04 -641.791765 0.008451 BFGS: 118 16:11:04 -641.791894 0.009108 BFGS: 119 16:11:04 -641.792016 0.006136 BFGS: 120 16:11:05 -641.792063 0.001893 BFGS: 121 16:11:05 -641.792070 0.000165 BFGS: 122 16:11:06 -641.792070 0.000015 BFGS: 123 16:11:06 -641.792070 0.000006 BFGS: 124 16:11:07 -641.792070 0.000003 BFGS: 125 16:11:07 -641.792070 0.000000 BFGS: 126 16:11:07 -641.792070 0.000000 BFGS: 127 16:11:07 -641.792070 0.000000 BFGS: 128 16:11:07 -641.792070 0.000000 Minimization converged after 128 steps. Maximum force component: 3.9997565884353214e-09 eV/Angstrom Maximum stress component: 8.535706334999959e-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 0.00000000e+00 9.12302057e-35] [9.00084284e-01 1.22490242e-35 1.86939722e-34] [5.99915716e-01 5.00000000e-01 1.11154835e-34] [4.00084284e-01 5.00000000e-01 1.30962649e-34] [2.94443496e-01 0.00000000e+00 4.96970370e-35] [7.05556504e-01 6.36750022e-36 3.99695630e-35] [7.94443496e-01 5.00000000e-01 2.85146468e-35] [2.05556504e-01 5.00000000e-01 2.83532911e-35] [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([20.628653964012706, 16.68300951753666, 5.180660404407192]) forces = [[-2.13220146e-10 0.00000000e+00 0.00000000e+00] [ 2.13220146e-10 0.00000000e+00 0.00000000e+00] [-2.13220146e-10 0.00000000e+00 0.00000000e+00] [ 2.13220146e-10 0.00000000e+00 0.00000000e+00] [-7.23298504e-12 0.00000000e+00 0.00000000e+00] [ 7.23298504e-12 0.00000000e+00 0.00000000e+00] [-7.23298504e-12 0.00000000e+00 0.00000000e+00] [ 7.23298504e-12 0.00000000e+00 1.11748997e-31] [ 0.00000000e+00 1.03923357e-09 0.00000000e+00] [ 0.00000000e+00 -1.03923357e-09 0.00000000e+00] [ 0.00000000e+00 1.03923357e-09 -2.55426279e-31] [ 0.00000000e+00 -1.03923357e-09 -5.10852557e-31] [ 0.00000000e+00 -2.63211480e-29 -1.30626950e-09] [ 0.00000000e+00 1.31605740e-29 -1.30626950e-09] [-8.13656932e-30 1.97408610e-29 1.30626950e-09] [ 0.00000000e+00 -1.31605740e-29 1.30626950e-09] [ 4.98375542e-10 2.25503894e-09 -3.99975659e-09] [-4.98375542e-10 -2.25503894e-09 -3.99975659e-09] [-4.98375542e-10 2.25503894e-09 3.99975659e-09] [ 4.98375542e-10 -2.25503894e-09 3.99975659e-09] [ 4.98375542e-10 2.25503894e-09 -3.99975659e-09] [-4.98375542e-10 -2.25503894e-09 -3.99975659e-09] [-4.98375542e-10 2.25503894e-09 3.99975659e-09] [ 4.98375542e-10 -2.25503894e-09 3.99975659e-09] [-5.52887307e-10 -1.50964197e-09 -1.39600593e-09] [ 5.52887307e-10 1.50964197e-09 -1.39600593e-09] [ 5.52887307e-10 -1.50964197e-09 1.39600593e-09] [-5.52887307e-10 1.50964197e-09 1.39600593e-09] [-5.52887307e-10 -1.50964197e-09 -1.39600593e-09] [ 5.52887307e-10 1.50964197e-09 -1.39600593e-09] [ 5.52887307e-10 -1.50964197e-09 1.39600593e-09] [-5.52887307e-10 1.50964197e-09 1.39600593e-09] [-2.69115478e-09 -1.12419006e-09 8.28321099e-10] [ 2.69115478e-09 1.12419006e-09 8.28321099e-10] [ 2.69115478e-09 -1.12419006e-09 -8.28321099e-10] [-2.69115478e-09 1.12419006e-09 -8.28321099e-10] [-2.69115478e-09 -1.12419006e-09 8.28321099e-10] [ 2.69115478e-09 1.12419006e-09 8.28321099e-10] [ 2.69115478e-09 -1.12419006e-09 -8.28321099e-10] [-2.69115478e-09 1.12419006e-09 -8.28321099e-10] [-7.88861771e-10 7.24515486e-10 -4.45697031e-10] [ 7.88861771e-10 -7.24515486e-10 -4.45697031e-10] [ 7.88861771e-10 7.24515486e-10 4.45697031e-10] [-7.88861771e-10 -7.24515486e-10 4.45697031e-10] [-7.88861771e-10 7.24515486e-10 -4.45697031e-10] [ 7.88861771e-10 -7.24515486e-10 -4.45697031e-10] [ 7.88861771e-10 7.24515486e-10 4.45697031e-10] [-7.88861771e-10 -7.24515486e-10 4.45697031e-10] [ 1.65946486e-10 2.52304490e-10 2.87064523e-09] [-1.65946486e-10 -2.52304490e-10 2.87064523e-09] [-1.65946486e-10 2.52304490e-10 -2.87064523e-09] [ 1.65946486e-10 -2.52304490e-10 -2.87064523e-09] [ 1.65946486e-10 2.52304490e-10 2.87064523e-09] [-1.65946486e-10 -2.52304490e-10 2.87064523e-09] [-1.65946486e-10 2.52304490e-10 -2.87064523e-09] [ 1.65946486e-10 -2.52304490e-10 -2.87064523e-09] [-8.95937521e-10 -1.22591453e-09 -1.00597875e-09] [ 8.95937521e-10 1.22591453e-09 -1.00597875e-09] [ 8.95937521e-10 -1.22591453e-09 1.00597875e-09] [-8.95937521e-10 1.22591453e-09 1.00597875e-09] [-8.95937521e-10 -1.22591453e-09 -1.00597875e-09] [ 8.95937521e-10 1.22591453e-09 -1.00597875e-09] [ 8.95937521e-10 -1.22591453e-09 1.00597875e-09] [-8.95937521e-10 1.22591453e-09 1.00597875e-09] [ 3.23356742e-09 2.32123301e-09 3.54744738e-09] [-3.23356742e-09 -2.32123301e-09 3.54744738e-09] [-3.23356742e-09 2.32123301e-09 -3.54744738e-09] [ 3.23356742e-09 -2.32123301e-09 -3.54744738e-09] [ 3.23356742e-09 2.32123301e-09 3.54744738e-09] [-3.23356742e-09 -2.32123301e-09 3.54744738e-09] [-3.23356742e-09 2.32123301e-09 -3.54744738e-09] [ 3.23356742e-09 -2.32123301e-09 -3.54744738e-09] [-1.56296677e-10 -1.86470938e-09 -5.13937386e-10] [ 1.56296677e-10 1.86470938e-09 -5.13937386e-10] [ 1.56296677e-10 -1.86470938e-09 5.13937386e-10] [-1.56296677e-10 1.86470938e-09 5.13937386e-10] [-1.56296677e-10 -1.86470938e-09 -5.13937386e-10] [ 1.56296677e-10 1.86470938e-09 -5.13937386e-10] [ 1.56296677e-10 -1.86470938e-09 5.13937386e-10] [-1.56296677e-10 1.86470938e-09 5.13937386e-10] [ 3.07562063e-09 -6.68223126e-10 -9.35220162e-10] [-3.07562063e-09 6.68223126e-10 -9.35220162e-10] [-3.07562063e-09 -6.68223126e-10 9.35220162e-10] [ 3.07562063e-09 6.68223126e-10 9.35220162e-10] [ 3.07562063e-09 -6.68223126e-10 -9.35220162e-10] [-3.07562063e-09 6.68223126e-10 -9.35220162e-10] [-3.07562063e-09 -6.68223126e-10 9.35220162e-10] [ 3.07562063e-09 6.68223126e-10 9.35220162e-10] [-1.43423249e-09 3.95371163e-10 2.59602656e-09] [ 1.43423249e-09 -3.95371163e-10 2.59602656e-09] [ 1.43423249e-09 3.95371163e-10 -2.59602656e-09] [-1.43423249e-09 -3.95371163e-10 -2.59602656e-09] [-1.43423249e-09 3.95371163e-10 2.59602656e-09] [ 1.43423249e-09 -3.95371163e-10 2.59602656e-09] [ 1.43423249e-09 3.95371163e-10 -2.59602656e-09] [-1.43423249e-09 -3.95371163e-10 -2.59602656e-09]] stress = [6.90625229e-12 8.53570633e-12 1.64033123e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.685334060656397 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0