element(s): ['O', 'Si'] AFLOW prototype label: A2B_oI108_71_egkl2n2o_hlno Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2', 'y3', 'y5', 'z5', 'y6', 'z6', 'x7', 'y7', 'x8', 'y8', 'x9', 'y9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.3344', '1.3363726', '0.52776538', '0.28813351', '0.25009714', '0.65337261', '0.70188128', '0.67655793', '0.22705716', '0.20681202', '0.71781097', '0.65583024', '0.40882094', '0.10381604', '0.29895378', '0.083541868', '0.090985543', '0.17961002', '0.25077624', '0.74891487', '0.61416299', '0.67630327', '0.70199044', '0.67522333', '0.79350697'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.28813351 0. 0. ] [0. 0.25009714 0. ] [0.25 0.25 0.25 ] [0. 0.70188128 0.67655793] [0.71781097 0.65583024 0. ] [0.40882094 0.10381604 0. ] [0.59098554 0.67961002 0.75077624] [0.24891487 0.11416299 0.17630327] [0. 0.65337261 0.5 ] [0. 0.22705716 0.20681202] [0.29895378 0.08354187 0. ] [0.20199044 0.17522333 0.29350697]] spacegroup = 71 cell = [[14.3344, 0, 0], [0, 19.1561, 0], [0, 0, 7.5652]] ========================================= Step Time Energy fmax BFGS: 0 18:06:38 -166.532358 0.2490 BFGS: 1 18:06:38 -166.564793 0.2312 BFGS: 2 18:06:38 -166.670873 0.1556 BFGS: 3 18:06:38 -166.681784 0.1518 BFGS: 4 18:06:38 -166.736075 0.1303 BFGS: 5 18:06:38 -166.744171 0.1289 BFGS: 6 18:06:39 -166.750438 0.1284 BFGS: 7 18:06:39 -166.756665 0.1273 BFGS: 8 18:06:39 -166.764364 0.1249 BFGS: 9 18:06:39 -166.769615 0.1216 BFGS: 10 18:06:39 -166.773540 0.1190 BFGS: 11 18:06:39 -166.777924 0.1171 BFGS: 12 18:06:40 -166.784155 0.1155 BFGS: 13 18:06:40 -166.791241 0.1146 BFGS: 14 18:06:40 -166.798694 0.1141 BFGS: 15 18:06:40 -166.808418 0.1128 BFGS: 16 18:06:40 -166.819514 0.1103 BFGS: 17 18:06:40 -166.831525 0.1070 BFGS: 18 18:06:41 -166.843993 0.1078 BFGS: 19 18:06:41 -166.856557 0.1080 BFGS: 20 18:06:41 -166.868981 0.1080 BFGS: 21 18:06:41 -166.881124 0.1136 BFGS: 22 18:06:41 -166.892911 0.1173 BFGS: 23 18:06:41 -166.904303 0.1190 BFGS: 24 18:06:41 -166.915281 0.1188 BFGS: 25 18:06:41 -166.925834 0.1168 BFGS: 26 18:06:41 -166.935949 0.1132 BFGS: 27 18:06:41 -166.945611 0.1080 BFGS: 28 18:06:41 -166.954804 0.1050 BFGS: 29 18:06:41 -166.963509 0.1045 BFGS: 30 18:06:41 -166.971711 0.1032 BFGS: 31 18:06:41 -166.979384 0.1009 BFGS: 32 18:06:42 -166.986506 0.0977 BFGS: 33 18:06:42 -166.993059 0.0935 BFGS: 34 18:06:42 -166.999031 0.0883 BFGS: 35 18:06:42 -167.004419 0.0820 BFGS: 36 18:06:42 -167.009229 0.0745 BFGS: 37 18:06:42 -167.013487 0.0656 BFGS: 38 18:06:42 -167.017255 0.0550 BFGS: 39 18:06:42 -167.020658 0.0450 BFGS: 40 18:06:43 -167.023968 0.0562 BFGS: 41 18:06:43 -167.027526 0.0639 BFGS: 42 18:06:43 -167.031122 0.0580 BFGS: 43 18:06:43 -167.035052 0.0435 BFGS: 44 18:06:43 -167.036743 0.0381 BFGS: 45 18:06:43 -167.037546 0.0309 BFGS: 46 18:06:44 -167.038251 0.0260 BFGS: 47 18:06:44 -167.039129 0.0248 BFGS: 48 18:06:44 -167.039869 0.0222 BFGS: 49 18:06:44 -167.040442 0.0199 BFGS: 50 18:06:44 -167.041050 0.0173 BFGS: 51 18:06:44 -167.041907 0.0167 BFGS: 52 18:06:44 -167.042841 0.0223 BFGS: 53 18:06:45 -167.043487 0.0210 BFGS: 54 18:06:45 -167.043868 0.0186 BFGS: 55 18:06:45 -167.044267 0.0221 BFGS: 56 18:06:45 -167.044877 0.0252 BFGS: 57 18:06:45 -167.045602 0.0255 BFGS: 58 18:06:45 -167.046156 0.0217 BFGS: 59 18:06:45 -167.046472 0.0160 BFGS: 60 18:06:45 -167.046727 0.0147 BFGS: 61 18:06:46 -167.047048 0.0152 BFGS: 62 18:06:46 -167.047393 0.0137 BFGS: 63 18:06:46 -167.047674 0.0143 BFGS: 64 18:06:46 -167.047893 0.0152 BFGS: 65 18:06:47 -167.048112 0.0156 BFGS: 66 18:06:47 -167.048324 0.0152 BFGS: 67 18:06:47 -167.048468 0.0143 BFGS: 68 18:06:48 -167.048553 0.0134 BFGS: 69 18:06:48 -167.048626 0.0128 BFGS: 70 18:06:48 -167.048721 0.0124 BFGS: 71 18:06:48 -167.048837 0.0122 BFGS: 72 18:06:49 -167.048967 0.0122 BFGS: 73 18:06:49 -167.049111 0.0131 BFGS: 74 18:06:49 -167.049282 0.0145 BFGS: 75 18:06:50 -167.049464 0.0124 BFGS: 76 18:06:50 -167.049618 0.0114 BFGS: 77 18:06:50 -167.049735 0.0114 BFGS: 78 18:06:51 -167.049842 0.0120 BFGS: 79 18:06:51 -167.049953 0.0121 BFGS: 80 18:06:51 -167.050050 0.0116 BFGS: 81 18:06:52 -167.050125 0.0108 BFGS: 82 18:06:52 -167.050200 0.0101 BFGS: 83 18:06:53 -167.050297 0.0095 BFGS: 84 18:06:53 -167.050411 0.0092 BFGS: 85 18:06:53 -167.050512 0.0094 BFGS: 86 18:06:54 -167.050592 0.0098 BFGS: 87 18:06:55 -167.050677 0.0102 BFGS: 88 18:06:55 -167.050789 0.0108 BFGS: 89 18:06:55 -167.050907 0.0095 BFGS: 90 18:06:56 -167.050996 0.0086 BFGS: 91 18:06:56 -167.051052 0.0078 BFGS: 92 18:06:56 -167.051098 0.0074 BFGS: 93 18:06:57 -167.051147 0.0075 BFGS: 94 18:06:57 -167.051191 0.0074 BFGS: 95 18:06:57 -167.051226 0.0075 BFGS: 96 18:06:58 -167.051255 0.0078 BFGS: 97 18:06:58 -167.051284 0.0079 BFGS: 98 18:06:58 -167.051312 0.0078 BFGS: 99 18:06:59 -167.051345 0.0075 BFGS: 100 18:06:59 -167.051395 0.0070 BFGS: 101 18:06:59 -167.051481 0.0081 BFGS: 102 18:06:59 -167.051617 0.0085 BFGS: 103 18:07:00 -167.051785 0.0104 BFGS: 104 18:07:00 -167.051949 0.0124 BFGS: 105 18:07:01 -167.052107 0.0145 BFGS: 106 18:07:01 -167.052286 0.0140 BFGS: 107 18:07:02 -167.052469 0.0091 BFGS: 108 18:07:02 -167.052589 0.0056 BFGS: 109 18:07:03 -167.052638 0.0041 BFGS: 110 18:07:03 -167.052660 0.0044 BFGS: 111 18:07:03 -167.052680 0.0037 BFGS: 112 18:07:04 -167.052697 0.0025 BFGS: 113 18:07:04 -167.052705 0.0030 BFGS: 114 18:07:05 -167.052707 0.0026 BFGS: 115 18:07:05 -167.052709 0.0017 BFGS: 116 18:07:06 -167.052710 0.0017 BFGS: 117 18:07:06 -167.052710 0.0017 BFGS: 118 18:07:07 -167.052710 0.0017 BFGS: 119 18:07:07 -167.052710 0.0017 BFGS: 120 18:07:08 -167.052711 0.0017 BFGS: 121 18:07:08 -167.052712 0.0017 BFGS: 122 18:07:08 -167.052714 0.0016 BFGS: 123 18:07:09 -167.052718 0.0021 BFGS: 124 18:07:09 -167.052725 0.0032 BFGS: 125 18:07:10 -167.052735 0.0039 BFGS: 126 18:07:10 -167.052746 0.0036 BFGS: 127 18:07:10 -167.052754 0.0022 BFGS: 128 18:07:11 -167.052757 0.0010 BFGS: 129 18:07:11 -167.052758 0.0004 BFGS: 130 18:07:11 -167.052758 0.0001 BFGS: 131 18:07:12 -167.052758 0.0000 BFGS: 132 18:07:12 -167.052758 0.0000 BFGS: 133 18:07:12 -167.052758 0.0000 BFGS: 134 18:07:12 -167.052758 0.0000 BFGS: 135 18:07:13 -167.052758 0.0000 BFGS: 136 18:07:13 -167.052758 0.0000 BFGS: 137 18:07:14 -167.052758 0.0000 BFGS: 138 18:07:14 -167.052758 0.0000 Minimization converged after 138 steps. Maximum force component: 5.3584487385432986e-09 eV/Angstrom Maximum stress component: 1.860313583578602e-10 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', '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', 'Si', 'Si', 'Si', 'Si'] basis = [[2.76828099e-01 0.00000000e+00 0.00000000e+00] [7.23171901e-01 0.00000000e+00 1.00000000e+00] [7.76828099e-01 5.00000000e-01 5.00000000e-01] [2.23171901e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 2.50040823e-01 1.00000000e+00] [1.00000000e+00 7.49959177e-01 1.00000000e+00] [5.00000000e-01 7.50040823e-01 5.00000000e-01] [5.00000000e-01 2.49959177e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [1.00000000e+00 6.99840352e-01 6.76817989e-01] [1.00000000e+00 3.00159648e-01 6.76817989e-01] [1.00000000e+00 6.99840352e-01 3.23182011e-01] [1.00000000e+00 3.00159648e-01 3.23182011e-01] [5.00000000e-01 1.99840352e-01 1.76817989e-01] [5.00000000e-01 8.00159648e-01 1.76817989e-01] [5.00000000e-01 1.99840352e-01 8.23182011e-01] [5.00000000e-01 8.00159648e-01 8.23182011e-01] [7.15562374e-01 6.56876453e-01 1.00000000e+00] [2.84437626e-01 3.43123547e-01 1.00000000e+00] [2.84437626e-01 6.56876453e-01 1.00000000e+00] [7.15562374e-01 3.43123547e-01 1.00000000e+00] [2.15562374e-01 1.56876453e-01 5.00000000e-01] [7.84437626e-01 8.43123547e-01 5.00000000e-01] [7.84437626e-01 1.56876453e-01 5.00000000e-01] [2.15562374e-01 8.43123547e-01 5.00000000e-01] [4.08638418e-01 9.98727008e-02 1.00000000e+00] [5.91361582e-01 9.00127299e-01 1.00000000e+00] [5.91361582e-01 9.98727008e-02 1.00000000e+00] [4.08638418e-01 9.00127299e-01 1.00000000e+00] [9.08638418e-01 5.99872701e-01 5.00000000e-01] [9.13615817e-02 4.00127299e-01 5.00000000e-01] [9.13615817e-02 5.99872701e-01 5.00000000e-01] [9.08638418e-01 4.00127299e-01 5.00000000e-01] [5.91032494e-01 6.80663433e-01 7.49590326e-01] [4.08967506e-01 3.19336567e-01 7.49590326e-01] [4.08967506e-01 6.80663433e-01 2.50409674e-01] [5.91032494e-01 3.19336567e-01 2.50409674e-01] [9.10324936e-02 1.80663433e-01 2.49590326e-01] [9.08967506e-01 8.19336567e-01 2.49590326e-01] [9.08967506e-01 1.80663433e-01 7.50409674e-01] [9.10324936e-02 8.19336567e-01 7.50409674e-01] [4.08967506e-01 3.19336567e-01 2.50409674e-01] [5.91032494e-01 6.80663433e-01 2.50409674e-01] [5.91032494e-01 3.19336567e-01 7.49590326e-01] [4.08967506e-01 6.80663433e-01 7.49590326e-01] [9.08967506e-01 8.19336567e-01 7.50409674e-01] [9.10324936e-02 1.80663433e-01 7.50409674e-01] [9.10324936e-02 8.19336567e-01 2.49590326e-01] [9.08967506e-01 1.80663433e-01 2.49590326e-01] [2.49851490e-01 1.15050721e-01 1.77000563e-01] [7.50148510e-01 8.84949279e-01 1.77000563e-01] [7.50148510e-01 1.15050721e-01 8.22999437e-01] [2.49851490e-01 8.84949279e-01 8.22999437e-01] [7.49851490e-01 6.15050721e-01 6.77000563e-01] [2.50148510e-01 3.84949279e-01 6.77000563e-01] [2.50148510e-01 6.15050721e-01 3.22999437e-01] [7.49851490e-01 3.84949279e-01 3.22999437e-01] [7.50148510e-01 8.84949279e-01 8.22999437e-01] [2.49851490e-01 1.15050721e-01 8.22999437e-01] [2.49851490e-01 8.84949279e-01 1.77000563e-01] [7.50148510e-01 1.15050721e-01 1.77000563e-01] [2.50148510e-01 3.84949279e-01 3.22999437e-01] [7.49851490e-01 6.15050721e-01 3.22999437e-01] [7.49851490e-01 3.84949279e-01 6.77000563e-01] [2.50148510e-01 6.15050721e-01 6.77000563e-01] [1.00000000e+00 6.51466644e-01 5.00000000e-01] [1.00000000e+00 3.48533356e-01 5.00000000e-01] [5.00000000e-01 1.51466644e-01 1.00000000e+00] [5.00000000e-01 8.48533356e-01 1.00000000e+00] [1.00000000e+00 2.27951090e-01 2.06030330e-01] [1.00000000e+00 7.72048910e-01 2.06030330e-01] [0.00000000e+00 2.27951090e-01 7.93969670e-01] [1.62837225e-32 7.72048910e-01 7.93969670e-01] [5.00000000e-01 7.27951090e-01 7.06030330e-01] [5.00000000e-01 2.72048910e-01 7.06030330e-01] [5.00000000e-01 7.27951090e-01 2.93969670e-01] [5.00000000e-01 2.72048910e-01 2.93969670e-01] [2.97303233e-01 8.38397716e-02 1.00000000e+00] [7.02696767e-01 9.16160228e-01 1.00000000e+00] [7.02696767e-01 8.38397716e-02 1.00000000e+00] [2.97303233e-01 9.16160228e-01 1.00000000e+00] [7.97303233e-01 5.83839772e-01 5.00000000e-01] [2.02696767e-01 4.16160228e-01 5.00000000e-01] [2.02696767e-01 5.83839772e-01 5.00000000e-01] [7.97303233e-01 4.16160228e-01 5.00000000e-01] [2.01103606e-01 1.75791417e-01 2.94047678e-01] [7.98896394e-01 8.24208583e-01 2.94047678e-01] [7.98896394e-01 1.75791417e-01 7.05952322e-01] [2.01103606e-01 8.24208583e-01 7.05952322e-01] [7.01103606e-01 6.75791417e-01 7.94047678e-01] [2.98896394e-01 3.24208583e-01 7.94047678e-01] [2.98896394e-01 6.75791417e-01 2.05952322e-01] [7.01103606e-01 3.24208583e-01 2.05952322e-01] [7.98896394e-01 8.24208583e-01 7.05952322e-01] [2.01103606e-01 1.75791417e-01 7.05952322e-01] [2.01103606e-01 8.24208583e-01 2.94047678e-01] [7.98896394e-01 1.75791417e-01 2.94047678e-01] [2.98896394e-01 3.24208583e-01 2.05952322e-01] [7.01103606e-01 6.75791417e-01 2.05952322e-01] [7.01103606e-01 3.24208583e-01 7.94047678e-01] [2.98896394e-01 6.75791417e-01 7.94047678e-01]] cellpar = Cell([[14.122715357276645, 1.562403266721666e-30, 1.8474505605649915e-16], [-6.850418920624753e-31, 18.8248238977469, 1.8594010698606033e-16], [3.9316359719032473e-31, 2.868691953679576e-17, 7.477740205935069]]) forces = [[-5.86012714e-10 -6.48308882e-41 -7.66589671e-27] [ 5.86012714e-10 6.48308882e-41 7.66589671e-27] [-5.86012714e-10 -6.48308881e-41 -7.66587366e-27] [ 5.86012714e-10 6.48308881e-41 7.66587366e-27] [ 6.63385561e-41 -1.82297120e-09 -1.80061955e-26] [-6.63385561e-41 1.82297120e-09 1.80061955e-26] [ 6.63385561e-41 -1.82297120e-09 -1.80061955e-26] [-6.63385561e-41 1.82297120e-09 1.80061955e-26] [ 3.84736530e-62 -1.85627095e-30 -5.53021585e-31] [ 3.48151813e-31 6.03288060e-30 -7.37362113e-31] [-3.48151813e-31 3.71254191e-30 -5.53021585e-31] [-6.96303626e-31 -1.39220321e-30 -7.37362113e-31] [ 3.98401991e-61 -8.81728702e-30 1.47472423e-30] [-6.96303626e-31 5.56881286e-30 -6.22149283e-31] [ 1.26205032e-30 -1.16016935e-30 -1.84340528e-31] [ 3.48151813e-31 -2.78440643e-30 7.37362113e-31] [-1.08797442e-32 -3.37602671e-09 -3.89366203e-09] [-8.15980845e-33 3.37602671e-09 -3.89366203e-09] [ 4.35189770e-32 -3.37602671e-09 3.89366203e-09] [ 4.35189767e-32 3.37602671e-09 3.89366203e-09] [-8.18656406e-41 -3.37602671e-09 -3.89366203e-09] [-3.27575214e-40 3.37602671e-09 -3.89366203e-09] [ 4.35189770e-32 -3.37602671e-09 3.89366203e-09] [ 4.35189767e-32 3.37602671e-09 3.89366203e-09] [-1.16666390e-09 7.10749795e-10 -8.24125887e-27] [ 1.16666390e-09 -7.10749795e-10 8.24199623e-27] [ 1.16666390e-09 7.10749795e-10 2.22819632e-26] [-1.16666390e-09 -7.10749795e-10 -2.22827005e-26] [-1.16666390e-09 7.10749795e-10 -8.24125887e-27] [ 1.16666390e-09 -7.10749795e-10 8.24199623e-27] [ 1.16666390e-09 7.10749795e-10 2.22819632e-26] [-1.16666390e-09 -7.10749795e-10 -2.22823318e-26] [-3.67140674e-09 -1.59963265e-09 -6.38272852e-26] [ 3.67140674e-09 1.59963265e-09 6.38273774e-26] [ 3.67140674e-09 -1.59963265e-09 3.22271742e-26] [-3.67140674e-09 1.59963265e-09 -3.22269898e-26] [-3.67140674e-09 -1.59963265e-09 -6.38272679e-26] [ 3.67140674e-09 1.59963265e-09 6.38273774e-26] [ 3.67140674e-09 -1.59963265e-09 3.22270359e-26] [-3.67140674e-09 1.59963265e-09 -3.22269898e-26] [ 5.74342419e-10 -6.00370466e-10 8.47583822e-10] [-5.74342419e-10 6.00370466e-10 8.47583822e-10] [-5.74342419e-10 -6.00370466e-10 -8.47583822e-10] [ 5.74342419e-10 6.00370466e-10 -8.47583822e-10] [ 5.74342419e-10 -6.00370466e-10 8.47583822e-10] [-5.74342419e-10 6.00370466e-10 8.47583822e-10] [-5.74342419e-10 -6.00370466e-10 -8.47583822e-10] [ 5.74342419e-10 6.00370466e-10 -8.47583822e-10] [-5.74342419e-10 6.00370466e-10 -8.47583822e-10] [ 5.74342419e-10 -6.00370466e-10 -8.47583822e-10] [ 5.74342419e-10 6.00370466e-10 8.47583822e-10] [-5.74342419e-10 -6.00370466e-10 8.47583822e-10] [-5.74342419e-10 6.00370466e-10 -8.47583822e-10] [ 5.74342419e-10 -6.00370466e-10 -8.47583822e-10] [ 5.74342419e-10 6.00370466e-10 8.47583822e-10] [-5.74342419e-10 -6.00370466e-10 8.47583822e-10] [ 1.10528526e-09 -2.01924215e-09 -2.67983167e-09] [-1.10528526e-09 2.01924215e-09 -2.67983167e-09] [-1.10528526e-09 -2.01924215e-09 2.67983167e-09] [ 1.10528526e-09 2.01924215e-09 2.67983167e-09] [ 1.10528526e-09 -2.01924215e-09 -2.67983167e-09] [-1.10528526e-09 2.01924215e-09 -2.67983167e-09] [-1.10528526e-09 -2.01924215e-09 2.67983167e-09] [ 1.10528526e-09 2.01924215e-09 2.67983167e-09] [-1.10528526e-09 2.01924215e-09 2.67983167e-09] [ 1.10528526e-09 -2.01924215e-09 2.67983167e-09] [ 1.10528526e-09 2.01924215e-09 -2.67983167e-09] [-1.10528526e-09 -2.01924215e-09 -2.67983167e-09] [-1.10528526e-09 2.01924215e-09 2.67983167e-09] [ 1.10528526e-09 -2.01924215e-09 2.67983167e-09] [ 1.10528526e-09 2.01924215e-09 -2.67983167e-09] [-1.10528526e-09 -2.01924215e-09 -2.67983167e-09] [-1.93445337e-40 5.31584193e-09 5.25066381e-26] [ 1.93445337e-40 -5.31584193e-09 -5.25066381e-26] [-1.93445337e-40 5.31584193e-09 5.25066381e-26] [ 1.93445337e-40 -5.31584193e-09 -5.25066381e-26] [-2.83842814e-40 5.79008525e-11 -5.35844874e-09] [-2.79628749e-40 -5.79008525e-11 -5.35844874e-09] [-1.39260725e-30 5.79008525e-11 5.35844874e-09] [-1.39260725e-30 -5.79008525e-11 5.35844874e-09] [-2.83842814e-40 5.79008525e-11 -5.35844874e-09] [-2.79628749e-40 -5.79008525e-11 -5.35844874e-09] [-6.96303626e-31 5.79008525e-11 5.35844874e-09] [-6.96303626e-31 -5.79008525e-11 5.35844874e-09] [ 2.53777113e-09 1.89808021e-09 5.19455214e-26] [-2.53777113e-09 -1.89808021e-09 -5.19457058e-26] [-2.53777113e-09 1.89808021e-09 -1.44491843e-26] [ 2.53777113e-09 -1.89808021e-09 1.44491843e-26] [ 2.53777113e-09 1.89808021e-09 5.19457058e-26] [-2.53777113e-09 -1.89808021e-09 -5.19457058e-26] [-2.53777113e-09 1.89808021e-09 -1.44488156e-26] [ 2.53777113e-09 -1.89808021e-09 1.44488156e-26] [-8.83428359e-11 9.79076135e-10 2.39146559e-09] [ 8.83428359e-11 -9.79076135e-10 2.39146559e-09] [ 8.83428359e-11 9.79076135e-10 -2.39146559e-09] [-8.83428359e-11 -9.79076135e-10 -2.39146559e-09] [-8.83428359e-11 9.79076135e-10 2.39146559e-09] [ 8.83428359e-11 -9.79076135e-10 2.39146559e-09] [ 8.83428359e-11 9.79076135e-10 -2.39146559e-09] [-8.83428359e-11 -9.79076135e-10 -2.39146559e-09] [ 8.83428359e-11 -9.79076135e-10 -2.39146559e-09] [-8.83428359e-11 9.79076135e-10 -2.39146559e-09] [-8.83428359e-11 -9.79076135e-10 2.39146559e-09] [ 8.83428359e-11 9.79076135e-10 2.39146559e-09] [ 8.83428359e-11 -9.79076135e-10 -2.39146559e-09] [-8.83428359e-11 9.79076135e-10 -2.39146559e-09] [-8.83428359e-11 -9.79076135e-10 2.39146559e-09] [ 8.83428359e-11 9.79076135e-10 2.39146559e-09]] stress = [-1.86031358e-10 5.45833996e-11 9.84542773e-11 -1.75024042e-26 -4.66865586e-34 -1.02989130e-41] energy per atom = -1.5467847978835099 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0