element(s): ['O'] AFLOW prototype label: A_mC4_12_i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.1332', '0.61429596', '0.89643253', '135.4539', '0.097219577', '0.15969399'] Parameter values for parameter set 1: ['4.8144', '0.81652958', '0.98066218', '141.8659', '0.18473196', '0.088770687'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.09721958 0. 0.15969399]] spacegroup = 12 cell = [[6.1332, 0, 0], [0, 3.7676, 0], [-3.9183491069823, 0, 3.8567530742597]] ========================================= Step Time Energy fmax BFGS: 0 16:21:05 344.913486 935.4424 BFGS: 1 16:21:05 196.236085 473.1232 BFGS: 2 16:21:05 186.236197 449.8381 BFGS: 3 16:21:05 146.087081 337.1270 BFGS: 4 16:21:05 128.032493 289.9158 BFGS: 5 16:21:05 111.759863 247.2345 BFGS: 6 16:21:05 94.261684 201.6236 BFGS: 7 16:21:05 80.910667 167.9696 BFGS: 8 16:21:05 71.110722 144.1396 BFGS: 9 16:21:05 63.600325 126.3614 BFGS: 10 16:21:05 57.550638 112.3583 BFGS: 11 16:21:05 52.513563 100.9253 BFGS: 12 16:21:05 48.219204 91.3431 BFGS: 13 16:21:05 44.494901 83.1668 BFGS: 14 16:21:05 41.220832 76.0878 BFGS: 15 16:21:05 38.310627 69.8830 BFGS: 16 16:21:05 35.700785 64.3901 BFGS: 17 16:21:05 33.343261 59.4870 BFGS: 18 16:21:05 31.200722 55.0784 BFGS: 19 16:21:05 29.246373 51.0980 BFGS: 20 16:21:05 27.458392 47.4927 BFGS: 21 16:21:05 25.816418 44.2120 BFGS: 22 16:21:05 24.303618 41.2149 BFGS: 23 16:21:05 22.905912 38.4672 BFGS: 24 16:21:05 21.611368 35.9402 BFGS: 25 16:21:05 20.409894 33.6113 BFGS: 26 16:21:05 19.293260 31.4615 BFGS: 27 16:21:05 18.253675 29.4725 BFGS: 28 16:21:05 17.284368 27.6280 BFGS: 29 16:21:05 16.379344 25.9142 BFGS: 30 16:21:05 15.532552 24.3195 BFGS: 31 16:21:05 14.739090 22.8340 BFGS: 32 16:21:05 13.994235 21.4565 BFGS: 33 16:21:05 13.296777 20.1763 BFGS: 34 16:21:05 12.643018 18.9850 BFGS: 35 16:21:05 12.029156 17.8791 BFGS: 36 16:21:05 11.451652 16.8470 BFGS: 37 16:21:05 10.907908 15.8827 BFGS: 38 16:21:05 10.395582 14.9806 BFGS: 39 16:21:05 9.912554 14.1359 BFGS: 40 16:21:05 9.456897 13.3443 BFGS: 41 16:21:05 9.026859 12.6017 BFGS: 42 16:21:05 8.620838 11.9046 BFGS: 43 16:21:05 8.237368 11.2497 BFGS: 44 16:21:05 7.875104 10.6340 BFGS: 45 16:21:05 7.532808 10.0549 BFGS: 46 16:21:05 7.208954 9.5113 BFGS: 47 16:21:05 6.901970 9.0005 BFGS: 48 16:21:05 6.610582 8.5215 BFGS: 49 16:21:05 6.334545 8.0739 BFGS: 50 16:21:05 6.072808 7.6552 BFGS: 51 16:21:05 5.824415 7.2631 BFGS: 52 16:21:05 5.588486 6.8957 BFGS: 53 16:21:05 5.364218 6.5512 BFGS: 54 16:21:05 5.150871 6.2278 BFGS: 55 16:21:05 4.947767 5.9240 BFGS: 56 16:21:05 4.754280 5.6385 BFGS: 57 16:21:05 4.569835 5.3699 BFGS: 58 16:21:05 4.393901 5.1171 BFGS: 59 16:21:05 4.225984 4.8789 BFGS: 60 16:21:05 4.065631 4.6544 BFGS: 61 16:21:05 3.912421 4.4427 BFGS: 62 16:21:05 3.765963 4.2429 BFGS: 63 16:21:05 3.625894 4.0541 BFGS: 64 16:21:05 3.491876 3.8758 BFGS: 65 16:21:05 3.363596 3.7072 BFGS: 66 16:21:05 3.240761 3.5477 BFGS: 67 16:21:05 3.123098 3.3966 BFGS: 68 16:21:05 3.010353 3.2536 BFGS: 69 16:21:05 2.902286 3.1180 BFGS: 70 16:21:05 2.798676 2.9894 BFGS: 71 16:21:05 2.699312 2.8675 BFGS: 72 16:21:05 2.604000 2.7517 BFGS: 73 16:21:05 2.512555 2.6417 BFGS: 74 16:21:05 2.424805 2.5371 BFGS: 75 16:21:05 2.340588 2.4377 BFGS: 76 16:21:05 2.259749 2.3431 BFGS: 77 16:21:05 2.182146 2.2531 BFGS: 78 16:21:05 2.107643 2.1674 BFGS: 79 16:21:05 2.036110 2.0857 BFGS: 80 16:21:05 1.967329 2.0054 BFGS: 81 16:21:05 1.900862 1.9277 BFGS: 82 16:21:05 1.836592 1.8534 BFGS: 83 16:21:05 1.774421 1.7825 BFGS: 84 16:21:05 1.714261 1.7148 BFGS: 85 16:21:05 1.656026 1.6500 BFGS: 86 16:21:05 1.599636 1.5880 BFGS: 87 16:21:05 1.545015 1.5287 BFGS: 88 16:21:05 1.492093 1.4718 BFGS: 89 16:21:05 1.440802 1.4173 BFGS: 90 16:21:05 1.391079 1.3650 BFGS: 91 16:21:05 1.342864 1.3149 BFGS: 92 16:21:05 1.296101 1.2667 BFGS: 93 16:21:05 1.250735 1.2203 BFGS: 94 16:21:05 1.206717 1.1758 BFGS: 95 16:21:05 1.163999 1.1329 BFGS: 96 16:21:05 1.122536 1.0916 BFGS: 97 16:21:05 1.082284 1.0518 BFGS: 98 16:21:05 1.043204 1.0134 BFGS: 99 16:21:05 1.005258 0.9764 BFGS: 100 16:21:05 0.968409 0.9406 BFGS: 101 16:21:05 0.932622 0.9061 BFGS: 102 16:21:05 0.897865 0.8726 BFGS: 103 16:21:05 0.864108 0.8403 BFGS: 104 16:21:05 0.831321 0.8089 BFGS: 105 16:21:05 0.799475 0.7786 BFGS: 106 16:21:05 0.768546 0.7491 BFGS: 107 16:21:05 0.738507 0.7205 BFGS: 108 16:21:05 0.709336 0.6928 BFGS: 109 16:21:05 0.681008 0.6658 BFGS: 110 16:21:05 0.653503 0.6396 BFGS: 111 16:21:05 0.626801 0.6141 BFGS: 112 16:21:05 0.600881 0.5893 BFGS: 113 16:21:05 0.575725 0.5651 BFGS: 114 16:21:05 0.551315 0.5415 BFGS: 115 16:21:05 0.527635 0.5185 BFGS: 116 16:21:05 0.504668 0.4961 BFGS: 117 16:21:05 0.482399 0.4742 BFGS: 118 16:21:05 0.460813 0.4528 BFGS: 119 16:21:05 0.439895 0.4318 BFGS: 120 16:21:05 0.419633 0.4114 BFGS: 121 16:21:05 0.400014 0.3913 BFGS: 122 16:21:05 0.381024 0.3717 BFGS: 123 16:21:05 0.362652 0.3525 BFGS: 124 16:21:05 0.344887 0.3337 BFGS: 125 16:21:05 0.327717 0.3153 BFGS: 126 16:21:05 0.311132 0.2986 BFGS: 127 16:21:05 0.295121 0.2889 BFGS: 128 16:21:05 0.279674 0.2795 BFGS: 129 16:21:05 0.264783 0.2704 BFGS: 130 16:21:05 0.250437 0.2615 BFGS: 131 16:21:05 0.236627 0.2528 BFGS: 132 16:21:05 0.223345 0.2443 BFGS: 133 16:21:05 0.210582 0.2359 BFGS: 134 16:21:05 0.198330 0.2278 BFGS: 135 16:21:05 0.186580 0.2199 BFGS: 136 16:21:05 0.175324 0.2122 BFGS: 137 16:21:05 0.164556 0.2046 BFGS: 138 16:21:05 0.154266 0.1972 BFGS: 139 16:21:05 0.144448 0.1900 BFGS: 140 16:21:05 0.135094 0.1829 BFGS: 141 16:21:05 0.126196 0.1760 BFGS: 142 16:21:05 0.117747 0.1692 BFGS: 143 16:21:05 0.109740 0.1625 BFGS: 144 16:21:05 0.102167 0.1560 BFGS: 145 16:21:05 0.095021 0.1496 BFGS: 146 16:21:05 0.088295 0.1434 BFGS: 147 16:21:05 0.081981 0.1372 BFGS: 148 16:21:05 0.076071 0.1312 BFGS: 149 16:21:05 0.070557 0.1253 BFGS: 150 16:21:05 0.065432 0.1195 BFGS: 151 16:21:05 0.060688 0.1138 BFGS: 152 16:21:05 0.056315 0.1082 BFGS: 153 16:21:05 0.052304 0.1027 BFGS: 154 16:21:05 0.048646 0.0976 BFGS: 155 16:21:05 0.045330 0.1081 BFGS: 156 16:21:06 0.042345 0.1183 BFGS: 157 16:21:06 0.039678 0.1281 BFGS: 158 16:21:06 0.037315 0.1376 BFGS: 159 16:21:06 0.035238 0.1467 BFGS: 160 16:21:06 0.033427 0.1554 BFGS: 161 16:21:06 0.031858 0.1635 BFGS: 162 16:21:06 0.030489 0.1685 BFGS: 163 16:21:06 0.029126 0.1649 BFGS: 164 16:21:06 0.027801 0.1613 BFGS: 165 16:21:06 0.026514 0.1577 BFGS: 166 16:21:06 0.025265 0.1542 BFGS: 167 16:21:06 0.024054 0.1506 BFGS: 168 16:21:06 0.022878 0.1471 BFGS: 169 16:21:06 0.021739 0.1435 BFGS: 170 16:21:06 0.020636 0.1400 BFGS: 171 16:21:06 0.019567 0.1365 BFGS: 172 16:21:06 0.018533 0.1331 BFGS: 173 16:21:06 0.017533 0.1296 BFGS: 174 16:21:06 0.016567 0.1261 BFGS: 175 16:21:06 0.015633 0.1227 BFGS: 176 16:21:06 0.014733 0.1192 BFGS: 177 16:21:06 0.013864 0.1158 BFGS: 178 16:21:06 0.013027 0.1124 BFGS: 179 16:21:06 0.012221 0.1090 BFGS: 180 16:21:06 0.011445 0.1056 BFGS: 181 16:21:06 0.010700 0.1023 BFGS: 182 16:21:06 0.009985 0.0989 BFGS: 183 16:21:06 0.009298 0.0956 BFGS: 184 16:21:06 0.008641 0.0923 BFGS: 185 16:21:06 0.008011 0.0889 BFGS: 186 16:21:06 0.007410 0.0856 BFGS: 187 16:21:06 0.006835 0.0824 BFGS: 188 16:21:06 0.006288 0.0791 BFGS: 189 16:21:06 0.005767 0.0758 BFGS: 190 16:21:06 0.005272 0.0726 BFGS: 191 16:21:06 0.004803 0.0694 BFGS: 192 16:21:06 0.004358 0.0662 BFGS: 193 16:21:06 0.003939 0.0630 BFGS: 194 16:21:06 0.003543 0.0598 BFGS: 195 16:21:06 0.003171 0.0567 BFGS: 196 16:21:06 0.002822 0.0535 BFGS: 197 16:21:06 0.002496 0.0504 BFGS: 198 16:21:06 0.002192 0.0473 BFGS: 199 16:21:06 0.001911 0.0442 BFGS: 200 16:21:06 0.001650 0.0411 BFGS: 201 16:21:06 0.001411 0.0381 BFGS: 202 16:21:06 0.001192 0.0350 BFGS: 203 16:21:06 0.000993 0.0320 BFGS: 204 16:21:06 0.000813 0.0290 BFGS: 205 16:21:06 0.000653 0.0260 BFGS: 206 16:21:06 0.000512 0.0231 BFGS: 207 16:21:06 0.000389 0.0201 BFGS: 208 16:21:06 0.000283 0.0172 BFGS: 209 16:21:06 0.000195 0.0143 BFGS: 210 16:21:06 0.000124 0.0114 BFGS: 211 16:21:06 0.000070 0.0086 BFGS: 212 16:21:06 0.000031 0.0057 BFGS: 213 16:21:06 0.000008 0.0029 BFGS: 214 16:21:06 0.000000 0.0001 BFGS: 215 16:21:06 0.000000 0.0000 BFGS: 216 16:21:06 0.000000 0.0000 Minimization converged after 216 steps. Maximum force component: 6.824285544919852e-11 eV/Angstrom Maximum stress component: 2.726449315326679e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[2.84835736e-01 2.30697639e-33 2.62820988e-01] [7.15164264e-01 1.73023229e-32 7.37179012e-01] [7.84835736e-01 5.00000000e-01 2.62820988e-01] [2.15164264e-01 5.00000000e-01 7.37179012e-01]] cellpar = Cell([[22.271049434467184, 7.205233005773853e-18, 0.07106022316335155], [2.1332640435371726e-17, 10.685806483318961, 3.4505327232310666e-17], [-13.643160624614845, 3.6108851800634976e-17, 9.495465091717326]]) forces = [[-4.68331434e-11 -3.04420354e-28 -6.82428554e-11] [ 4.68331434e-11 3.04420354e-28 6.82428554e-11] [-4.68331434e-11 -3.04420354e-28 -6.82428554e-11] [ 4.68331434e-11 3.04420354e-28 6.82428554e-11]] stress = [-1.28407285e-13 -1.19153183e-47 -2.72644932e-13 3.19221704e-31 -1.87108513e-13 2.19072835e-31] energy per atom = 0.0 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.18473196 0. 0.08877069]] spacegroup = 12 cell = [[4.8144, 0, 0], [0, 3.9311, 0], [-3.7136218422721, 0, 2.9154221825663]] ========================================= Step Time Energy fmax BFGS: 0 16:21:07 367.625822 929.7571 BFGS: 1 16:21:07 219.596060 467.0550 BFGS: 2 16:21:07 209.062912 446.0487 BFGS: 3 16:21:07 189.194150 395.2979 BFGS: 4 16:21:07 172.719226 353.6781 BFGS: 5 16:21:07 155.476794 310.5297 BFGS: 6 16:21:07 143.557394 282.6806 BFGS: 7 16:21:07 133.831209 260.5700 BFGS: 8 16:21:07 125.456527 241.9115 BFGS: 9 16:21:07 118.018085 225.5888 BFGS: 10 16:21:07 111.285647 210.9935 BFGS: 11 16:21:07 105.115920 197.7530 BFGS: 12 16:21:07 99.457878 185.7344 BFGS: 13 16:21:07 94.242813 174.7576 BFGS: 14 16:21:07 89.407481 164.6597 BFGS: 15 16:21:07 84.903803 155.3190 BFGS: 16 16:21:07 80.695438 146.6501 BFGS: 17 16:21:07 76.753511 138.5837 BFGS: 18 16:21:07 73.050598 131.0551 BFGS: 19 16:21:07 69.583116 124.0582 BFGS: 20 16:21:07 66.327386 117.5318 BFGS: 21 16:21:07 63.263788 111.4266 BFGS: 22 16:21:07 60.375393 105.7016 BFGS: 23 16:21:07 57.647110 100.3232 BFGS: 24 16:21:07 55.066343 95.2596 BFGS: 25 16:21:07 52.622123 90.4839 BFGS: 26 16:21:07 50.304768 85.9725 BFGS: 27 16:21:07 48.105638 81.7047 BFGS: 28 16:21:07 46.016964 77.6623 BFGS: 29 16:21:07 44.036104 73.8418 BFGS: 30 16:21:07 42.165098 70.2520 BFGS: 31 16:21:07 40.402054 66.8842 BFGS: 32 16:21:07 38.739971 63.7213 BFGS: 33 16:21:07 37.171578 60.7462 BFGS: 34 16:21:07 35.690210 57.9431 BFGS: 35 16:21:07 34.289215 55.3004 BFGS: 36 16:21:07 32.962382 52.8073 BFGS: 37 16:21:07 31.704796 50.4521 BFGS: 38 16:21:07 30.511880 48.2272 BFGS: 39 16:21:07 29.379027 46.1252 BFGS: 40 16:21:07 28.301941 44.1337 BFGS: 41 16:21:07 27.277607 42.2497 BFGS: 42 16:21:07 26.305226 40.4711 BFGS: 43 16:21:07 25.381002 38.7892 BFGS: 44 16:21:07 24.501465 37.1959 BFGS: 45 16:21:07 23.663365 35.6863 BFGS: 46 16:21:07 22.863967 34.2522 BFGS: 47 16:21:07 22.100599 32.8874 BFGS: 48 16:21:07 21.370788 31.5864 BFGS: 49 16:21:07 20.671764 30.3385 BFGS: 50 16:21:07 20.002990 29.1497 BFGS: 51 16:21:07 19.362237 28.0150 BFGS: 52 16:21:07 18.747466 26.9304 BFGS: 53 16:21:07 18.156814 25.8917 BFGS: 54 16:21:07 17.588566 24.8956 BFGS: 55 16:21:07 17.041146 23.9388 BFGS: 56 16:21:07 16.513101 23.0184 BFGS: 57 16:21:07 16.003086 22.1318 BFGS: 58 16:21:07 15.509862 21.2765 BFGS: 59 16:21:07 15.032280 20.4505 BFGS: 60 16:21:07 14.569277 19.6516 BFGS: 61 16:21:07 14.119872 18.8782 BFGS: 62 16:21:07 13.683158 18.1286 BFGS: 63 16:21:07 13.258297 17.4013 BFGS: 64 16:21:07 12.844521 16.6951 BFGS: 65 16:21:07 12.441124 16.0087 BFGS: 66 16:21:07 12.047460 15.3411 BFGS: 67 16:21:07 11.662944 14.6915 BFGS: 68 16:21:07 11.287049 14.0590 BFGS: 69 16:21:07 10.919297 13.4432 BFGS: 70 16:21:07 10.558740 12.8488 BFGS: 71 16:21:07 10.205668 12.2717 BFGS: 72 16:21:07 9.859643 11.7115 BFGS: 73 16:21:07 9.520294 11.1676 BFGS: 74 16:21:07 9.187077 10.6397 BFGS: 75 16:21:07 8.859728 10.1281 BFGS: 76 16:21:07 8.538086 9.6325 BFGS: 77 16:21:07 8.221967 9.1529 BFGS: 78 16:21:07 7.911235 8.6890 BFGS: 79 16:21:07 7.605801 8.2410 BFGS: 80 16:21:07 7.305620 7.8087 BFGS: 81 16:21:07 7.010683 7.3923 BFGS: 82 16:21:07 6.721017 6.9919 BFGS: 83 16:21:07 6.436679 6.6076 BFGS: 84 16:21:07 6.157753 6.2394 BFGS: 85 16:21:07 5.884341 5.8875 BFGS: 86 16:21:07 5.616564 5.5520 BFGS: 87 16:21:07 5.354550 5.2328 BFGS: 88 16:21:07 5.098436 4.9300 BFGS: 89 16:21:07 4.848355 4.6435 BFGS: 90 16:21:07 4.604440 4.3730 BFGS: 91 16:21:07 4.366811 4.1184 BFGS: 92 16:21:07 4.135576 3.8792 BFGS: 93 16:21:07 3.910829 3.6551 BFGS: 94 16:21:07 3.692643 3.4455 BFGS: 95 16:21:07 3.481075 3.2496 BFGS: 96 16:21:07 3.276160 3.0670 BFGS: 97 16:21:07 3.077914 2.8966 BFGS: 98 16:21:07 2.886336 2.7377 BFGS: 99 16:21:07 2.701410 2.5895 BFGS: 100 16:21:07 2.523107 2.4509 BFGS: 101 16:21:07 2.351385 2.3211 BFGS: 102 16:21:07 2.186198 2.1992 BFGS: 103 16:21:07 2.027494 2.0843 BFGS: 104 16:21:07 1.875220 1.9756 BFGS: 105 16:21:07 1.729353 1.8682 BFGS: 106 16:21:07 1.590164 1.7582 BFGS: 107 16:21:07 1.457718 1.6515 BFGS: 108 16:21:07 1.332033 1.5475 BFGS: 109 16:21:07 1.213128 1.4456 BFGS: 110 16:21:07 1.101035 1.3455 BFGS: 111 16:21:07 0.995791 1.2465 BFGS: 112 16:21:07 0.897438 1.1485 BFGS: 113 16:21:07 0.806025 1.0511 BFGS: 114 16:21:07 0.721606 0.9540 BFGS: 115 16:21:07 0.644235 0.8571 BFGS: 116 16:21:07 0.573966 0.7601 BFGS: 117 16:21:07 0.510849 0.6629 BFGS: 118 16:21:07 0.454924 0.5656 BFGS: 119 16:21:07 0.406219 0.4680 BFGS: 120 16:21:07 0.364735 0.3703 BFGS: 121 16:21:07 0.330436 0.3261 BFGS: 122 16:21:07 0.303217 0.3036 BFGS: 123 16:21:07 0.282056 0.2865 BFGS: 124 16:21:07 0.265424 0.2713 BFGS: 125 16:21:07 0.253007 0.2578 BFGS: 126 16:21:07 0.244271 0.2501 BFGS: 127 16:21:07 0.238184 0.2465 BFGS: 128 16:21:07 0.232690 0.2446 BFGS: 129 16:21:07 0.225316 0.2871 BFGS: 130 16:21:07 0.215181 0.3111 BFGS: 131 16:21:07 0.203228 0.3264 BFGS: 132 16:21:07 0.189757 0.3343 BFGS: 133 16:21:07 0.175110 0.3359 BFGS: 134 16:21:07 0.159628 0.3322 BFGS: 135 16:21:07 0.143650 0.3238 BFGS: 136 16:21:07 0.127499 0.3117 BFGS: 137 16:21:07 0.111478 0.2965 BFGS: 138 16:21:07 0.095864 0.2787 BFGS: 139 16:21:07 0.080901 0.2588 BFGS: 140 16:21:07 0.066897 0.2375 BFGS: 141 16:21:07 0.054016 0.2150 BFGS: 142 16:21:07 0.042359 0.1917 BFGS: 143 16:21:08 0.032006 0.1678 BFGS: 144 16:21:08 0.023022 0.1433 BFGS: 145 16:21:08 0.015458 0.1185 BFGS: 146 16:21:08 0.009350 0.0912 BFGS: 147 16:21:08 0.004806 0.0646 BFGS: 148 16:21:08 0.001784 0.0389 BFGS: 149 16:21:08 0.000237 0.0141 BFGS: 150 16:21:08 0.000003 0.0011 BFGS: 151 16:21:08 0.000003 0.0011 BFGS: 152 16:21:08 0.000000 0.0004 BFGS: 153 16:21:08 0.000000 0.0000 BFGS: 154 16:21:08 0.000000 0.0000 Minimization converged after 154 steps. Maximum force component: 1.1803705740275782e-09 eV/Angstrom Maximum stress component: 1.7024617879867083e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[4.36629113e-03 0.00000000e+00 7.51301954e-01] [9.95633709e-01 6.86245870e-34 2.48698046e-01] [5.04366291e-01 5.00000000e-01 7.51301954e-01] [4.95633709e-01 5.00000000e-01 2.48698046e-01]] cellpar = Cell([[7.7846482647525335, 4.824091696694677e-17, -0.20545416688411178], [-9.042830284803006e-19, 8.980710983640876, -1.9218867834885e-17], [-7.537998498094256, -6.638707250898353e-17, 8.067879997189316]]) forces = [[-1.18037057e-09 -4.40306793e-27 -1.13335410e-09] [ 1.18037057e-09 4.40306793e-27 1.13335410e-09] [-1.18037057e-09 -4.40306793e-27 -1.13335410e-09] [ 1.18037057e-09 4.40306793e-27 1.13335410e-09]] stress = [-1.70246179e-11 -3.26883114e-46 -1.56953811e-11 -1.13966216e-30 -1.63464940e-11 -1.18694032e-30] energy per atom = 1.1102230246251565e-16 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1