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 09:38:30 344.913486 935.442416 BFGS: 1 09:38:30 196.236085 473.123198 BFGS: 2 09:38:30 186.236197 449.838098 BFGS: 3 09:38:30 146.087081 337.127010 BFGS: 4 09:38:30 128.032493 289.915814 BFGS: 5 09:38:30 111.759863 247.234516 BFGS: 6 09:38:30 94.261684 201.623623 BFGS: 7 09:38:30 80.910667 167.969557 BFGS: 8 09:38:30 71.110722 144.139589 BFGS: 9 09:38:30 63.600325 126.361415 BFGS: 10 09:38:30 57.550638 112.358300 BFGS: 11 09:38:30 52.513563 100.925271 BFGS: 12 09:38:30 48.219204 91.343127 BFGS: 13 09:38:30 44.494901 83.166793 BFGS: 14 09:38:30 41.220832 76.087757 BFGS: 15 09:38:30 38.310627 69.883033 BFGS: 16 09:38:30 35.700785 64.390099 BFGS: 17 09:38:30 33.343261 59.486981 BFGS: 18 09:38:30 31.200722 55.078370 BFGS: 19 09:38:30 29.246373 51.098030 BFGS: 20 09:38:30 27.458392 47.492658 BFGS: 21 09:38:30 25.816418 44.212027 BFGS: 22 09:38:30 24.303618 41.214940 BFGS: 23 09:38:30 22.905912 38.467223 BFGS: 24 09:38:30 21.611368 35.940230 BFGS: 25 09:38:30 20.409894 33.611255 BFGS: 26 09:38:30 19.293260 31.461541 BFGS: 27 09:38:30 18.253675 29.472453 BFGS: 28 09:38:30 17.284368 27.627963 BFGS: 29 09:38:30 16.379344 25.914183 BFGS: 30 09:38:30 15.532552 24.319514 BFGS: 31 09:38:30 14.739090 22.833989 BFGS: 32 09:38:30 13.994235 21.456464 BFGS: 33 09:38:30 13.296777 20.176251 BFGS: 34 09:38:30 12.643018 18.985016 BFGS: 35 09:38:30 12.029156 17.879135 BFGS: 36 09:38:30 11.451652 16.847042 BFGS: 37 09:38:30 10.907908 15.882669 BFGS: 38 09:38:30 10.395582 14.980586 BFGS: 39 09:38:30 9.912554 14.135919 BFGS: 40 09:38:30 9.456897 13.344279 BFGS: 41 09:38:30 9.026859 12.601701 BFGS: 42 09:38:30 8.620838 11.904593 BFGS: 43 09:38:30 8.237368 11.249692 BFGS: 44 09:38:30 7.875104 10.634027 BFGS: 45 09:38:30 7.532808 10.054884 BFGS: 46 09:38:30 7.208954 9.511275 BFGS: 47 09:38:30 6.901970 9.000472 BFGS: 48 09:38:30 6.610582 8.521531 BFGS: 49 09:38:30 6.334545 8.073903 BFGS: 50 09:38:30 6.072808 7.655161 BFGS: 51 09:38:30 5.824415 7.263099 BFGS: 52 09:38:30 5.588486 6.895708 BFGS: 53 09:38:30 5.364218 6.551155 BFGS: 54 09:38:30 5.150871 6.227765 BFGS: 55 09:38:30 4.947767 5.924008 BFGS: 56 09:38:30 4.754280 5.638479 BFGS: 57 09:38:30 4.569835 5.369892 BFGS: 58 09:38:30 4.393901 5.117066 BFGS: 59 09:38:30 4.225984 4.878912 BFGS: 60 09:38:30 4.065631 4.654430 BFGS: 61 09:38:30 3.912421 4.442698 BFGS: 62 09:38:30 3.765963 4.242865 BFGS: 63 09:38:30 3.625894 4.054144 BFGS: 64 09:38:30 3.491876 3.875809 BFGS: 65 09:38:30 3.363596 3.707185 BFGS: 66 09:38:30 3.240761 3.547651 BFGS: 67 09:38:30 3.123098 3.396626 BFGS: 68 09:38:30 3.010353 3.253576 BFGS: 69 09:38:30 2.902286 3.118000 BFGS: 70 09:38:30 2.798676 2.989437 BFGS: 71 09:38:30 2.699312 2.867455 BFGS: 72 09:38:30 2.604000 2.751652 BFGS: 73 09:38:30 2.512555 2.641655 BFGS: 74 09:38:30 2.424805 2.537117 BFGS: 75 09:38:30 2.340588 2.437711 BFGS: 76 09:38:30 2.259749 2.343136 BFGS: 77 09:38:30 2.182146 2.253108 BFGS: 78 09:38:30 2.107643 2.167365 BFGS: 79 09:38:30 2.036110 2.085659 BFGS: 80 09:38:30 1.967329 2.005447 BFGS: 81 09:38:30 1.900862 1.927661 BFGS: 82 09:38:30 1.836592 1.853419 BFGS: 83 09:38:30 1.774421 1.782517 BFGS: 84 09:38:30 1.714261 1.714764 BFGS: 85 09:38:30 1.656026 1.649979 BFGS: 86 09:38:30 1.599636 1.587995 BFGS: 87 09:38:31 1.545015 1.528653 BFGS: 88 09:38:31 1.492093 1.471804 BFGS: 89 09:38:31 1.440802 1.417308 BFGS: 90 09:38:31 1.391079 1.365034 BFGS: 91 09:38:31 1.342864 1.314858 BFGS: 92 09:38:31 1.296101 1.266665 BFGS: 93 09:38:31 1.250735 1.220344 BFGS: 94 09:38:31 1.206717 1.175794 BFGS: 95 09:38:31 1.163999 1.132917 BFGS: 96 09:38:31 1.122536 1.091622 BFGS: 97 09:38:31 1.082284 1.051825 BFGS: 98 09:38:31 1.043204 1.013443 BFGS: 99 09:38:31 1.005258 0.976401 BFGS: 100 09:38:31 0.968409 0.940628 BFGS: 101 09:38:31 0.932622 0.906056 BFGS: 102 09:38:31 0.897865 0.872622 BFGS: 103 09:38:31 0.864108 0.840266 BFGS: 104 09:38:31 0.831321 0.808931 BFGS: 105 09:38:31 0.799475 0.778566 BFGS: 106 09:38:31 0.768546 0.749119 BFGS: 107 09:38:31 0.738507 0.720544 BFGS: 108 09:38:31 0.709336 0.692796 BFGS: 109 09:38:31 0.681008 0.665834 BFGS: 110 09:38:31 0.653503 0.639619 BFGS: 111 09:38:31 0.626801 0.614113 BFGS: 112 09:38:31 0.600881 0.589282 BFGS: 113 09:38:31 0.575725 0.565093 BFGS: 114 09:38:31 0.551315 0.541515 BFGS: 115 09:38:31 0.527635 0.518519 BFGS: 116 09:38:31 0.504668 0.496077 BFGS: 117 09:38:31 0.482399 0.474165 BFGS: 118 09:38:31 0.460813 0.452757 BFGS: 119 09:38:31 0.439895 0.431832 BFGS: 120 09:38:31 0.419633 0.411367 BFGS: 121 09:38:31 0.400014 0.391343 BFGS: 122 09:38:31 0.381024 0.371741 BFGS: 123 09:38:31 0.362652 0.352543 BFGS: 124 09:38:31 0.344887 0.333733 BFGS: 125 09:38:31 0.327717 0.315295 BFGS: 126 09:38:31 0.311132 0.298557 BFGS: 127 09:38:31 0.295121 0.288932 BFGS: 128 09:38:31 0.279674 0.279548 BFGS: 129 09:38:31 0.264783 0.270397 BFGS: 130 09:38:31 0.250437 0.261469 BFGS: 131 09:38:31 0.236627 0.252757 BFGS: 132 09:38:31 0.223345 0.244253 BFGS: 133 09:38:31 0.210582 0.235950 BFGS: 134 09:38:31 0.198330 0.227840 BFGS: 135 09:38:31 0.186580 0.219917 BFGS: 136 09:38:31 0.175324 0.212174 BFGS: 137 09:38:31 0.164556 0.204605 BFGS: 138 09:38:31 0.154266 0.197204 BFGS: 139 09:38:31 0.144448 0.189965 BFGS: 140 09:38:31 0.135094 0.182883 BFGS: 141 09:38:31 0.126196 0.175952 BFGS: 142 09:38:31 0.117747 0.169166 BFGS: 143 09:38:31 0.109740 0.162521 BFGS: 144 09:38:31 0.102167 0.156011 BFGS: 145 09:38:31 0.095021 0.149632 BFGS: 146 09:38:31 0.088295 0.143378 BFGS: 147 09:38:31 0.081981 0.137245 BFGS: 148 09:38:31 0.076071 0.131228 BFGS: 149 09:38:31 0.070557 0.125322 BFGS: 150 09:38:31 0.065432 0.119522 BFGS: 151 09:38:31 0.060688 0.113823 BFGS: 152 09:38:31 0.056315 0.108221 BFGS: 153 09:38:31 0.052304 0.102709 BFGS: 154 09:38:31 0.048646 0.097611 BFGS: 155 09:38:31 0.045330 0.108085 BFGS: 156 09:38:31 0.042345 0.118257 BFGS: 157 09:38:31 0.039678 0.128105 BFGS: 158 09:38:31 0.037315 0.137600 BFGS: 159 09:38:31 0.035238 0.146703 BFGS: 160 09:38:31 0.033427 0.155366 BFGS: 161 09:38:31 0.031858 0.163521 BFGS: 162 09:38:31 0.030489 0.168464 BFGS: 163 09:38:31 0.029126 0.164868 BFGS: 164 09:38:31 0.027801 0.161284 BFGS: 165 09:38:31 0.026514 0.157713 BFGS: 166 09:38:31 0.025265 0.154153 BFGS: 167 09:38:31 0.024054 0.150606 BFGS: 168 09:38:31 0.022878 0.147070 BFGS: 169 09:38:31 0.021739 0.143548 BFGS: 170 09:38:31 0.020636 0.140037 BFGS: 171 09:38:31 0.019567 0.136539 BFGS: 172 09:38:31 0.018533 0.133054 BFGS: 173 09:38:31 0.017533 0.129581 BFGS: 174 09:38:31 0.016567 0.126121 BFGS: 175 09:38:31 0.015633 0.122674 BFGS: 176 09:38:31 0.014733 0.119240 BFGS: 177 09:38:31 0.013864 0.115819 BFGS: 178 09:38:31 0.013027 0.112411 BFGS: 179 09:38:31 0.012221 0.109017 BFGS: 180 09:38:31 0.011445 0.105637 BFGS: 181 09:38:31 0.010700 0.102270 BFGS: 182 09:38:31 0.009985 0.098917 BFGS: 183 09:38:31 0.009298 0.095578 BFGS: 184 09:38:31 0.008641 0.092253 BFGS: 185 09:38:31 0.008011 0.088942 BFGS: 186 09:38:31 0.007410 0.085646 BFGS: 187 09:38:31 0.006835 0.082365 BFGS: 188 09:38:31 0.006288 0.079099 BFGS: 189 09:38:31 0.005767 0.075847 BFGS: 190 09:38:31 0.005272 0.072611 BFGS: 191 09:38:31 0.004803 0.069391 BFGS: 192 09:38:31 0.004358 0.066186 BFGS: 193 09:38:31 0.003939 0.062997 BFGS: 194 09:38:31 0.003543 0.059824 BFGS: 195 09:38:31 0.003171 0.056668 BFGS: 196 09:38:31 0.002822 0.053528 BFGS: 197 09:38:31 0.002496 0.050404 BFGS: 198 09:38:31 0.002192 0.047298 BFGS: 199 09:38:31 0.001911 0.044209 BFGS: 200 09:38:31 0.001650 0.041137 BFGS: 201 09:38:31 0.001411 0.038083 BFGS: 202 09:38:31 0.001192 0.035047 BFGS: 203 09:38:31 0.000993 0.032029 BFGS: 204 09:38:31 0.000813 0.029029 BFGS: 205 09:38:31 0.000653 0.026048 BFGS: 206 09:38:31 0.000512 0.023086 BFGS: 207 09:38:31 0.000389 0.020143 BFGS: 208 09:38:31 0.000283 0.017219 BFGS: 209 09:38:31 0.000195 0.014315 BFGS: 210 09:38:31 0.000124 0.011431 BFGS: 211 09:38:31 0.000070 0.008567 BFGS: 212 09:38:31 0.000031 0.005723 BFGS: 213 09:38:31 0.000008 0.002900 BFGS: 214 09:38:31 0.000000 0.000098 BFGS: 215 09:38:31 0.000000 0.000002 BFGS: 216 09:38:31 0.000000 0.000000 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 09:38:33 367.625822 929.757117 BFGS: 1 09:38:33 219.596060 467.055033 BFGS: 2 09:38:33 209.062912 446.048699 BFGS: 3 09:38:33 189.194150 395.297944 BFGS: 4 09:38:33 172.719226 353.678109 BFGS: 5 09:38:33 155.476794 310.529711 BFGS: 6 09:38:33 143.557394 282.680623 BFGS: 7 09:38:33 133.831209 260.570039 BFGS: 8 09:38:33 125.456527 241.911487 BFGS: 9 09:38:33 118.018085 225.588793 BFGS: 10 09:38:33 111.285647 210.993466 BFGS: 11 09:38:33 105.115920 197.752995 BFGS: 12 09:38:33 99.457878 185.734425 BFGS: 13 09:38:33 94.242813 174.757590 BFGS: 14 09:38:33 89.407481 164.659725 BFGS: 15 09:38:33 84.903803 155.318952 BFGS: 16 09:38:33 80.695438 146.650055 BFGS: 17 09:38:33 76.753511 138.583707 BFGS: 18 09:38:33 73.050598 131.055107 BFGS: 19 09:38:33 69.583116 124.058182 BFGS: 20 09:38:33 66.327386 117.531834 BFGS: 21 09:38:33 63.263788 111.426590 BFGS: 22 09:38:33 60.375393 105.701585 BFGS: 23 09:38:33 57.647110 100.323153 BFGS: 24 09:38:33 55.066343 95.259595 BFGS: 25 09:38:33 52.622123 90.483869 BFGS: 26 09:38:33 50.304768 85.972481 BFGS: 27 09:38:33 48.105638 81.704744 BFGS: 28 09:38:33 46.016964 77.662266 BFGS: 29 09:38:33 44.036104 73.841777 BFGS: 30 09:38:33 42.165098 70.251952 BFGS: 31 09:38:33 40.402054 66.884248 BFGS: 32 09:38:33 38.739971 63.721260 BFGS: 33 09:38:33 37.171578 60.746196 BFGS: 34 09:38:33 35.690210 57.943079 BFGS: 35 09:38:33 34.289215 55.300396 BFGS: 36 09:38:33 32.962382 52.807264 BFGS: 37 09:38:33 31.704796 50.452129 BFGS: 38 09:38:33 30.511880 48.227218 BFGS: 39 09:38:33 29.379027 46.125236 BFGS: 40 09:38:33 28.301941 44.133676 BFGS: 41 09:38:33 27.277607 42.249667 BFGS: 42 09:38:33 26.305226 40.471134 BFGS: 43 09:38:33 25.381002 38.789219 BFGS: 44 09:38:33 24.501465 37.195936 BFGS: 45 09:38:33 23.663365 35.686321 BFGS: 46 09:38:33 22.863967 34.252207 BFGS: 47 09:38:33 22.100599 32.887420 BFGS: 48 09:38:33 21.370788 31.586433 BFGS: 49 09:38:33 20.671764 30.338533 BFGS: 50 09:38:33 20.002990 29.149665 BFGS: 51 09:38:33 19.362237 28.015045 BFGS: 52 09:38:33 18.747466 26.930363 BFGS: 53 09:38:33 18.156814 25.891723 BFGS: 54 09:38:33 17.588566 24.895598 BFGS: 55 09:38:33 17.041146 23.938789 BFGS: 56 09:38:33 16.513101 23.018392 BFGS: 57 09:38:33 16.003086 22.131766 BFGS: 58 09:38:33 15.509862 21.276514 BFGS: 59 09:38:33 15.032280 20.450456 BFGS: 60 09:38:33 14.569277 19.651614 BFGS: 61 09:38:33 14.119872 18.878196 BFGS: 62 09:38:33 13.683158 18.128581 BFGS: 63 09:38:33 13.258297 17.401308 BFGS: 64 09:38:33 12.844521 16.695068 BFGS: 65 09:38:33 12.441124 16.008689 BFGS: 66 09:38:33 12.047460 15.341134 BFGS: 67 09:38:33 11.662944 14.691492 BFGS: 68 09:38:34 11.287049 14.058968 BFGS: 69 09:38:34 10.919297 13.443225 BFGS: 70 09:38:34 10.558740 12.848759 BFGS: 71 09:38:34 10.205668 12.271694 BFGS: 72 09:38:34 9.859643 11.711459 BFGS: 73 09:38:34 9.520294 11.167594 BFGS: 74 09:38:34 9.187077 10.639745 BFGS: 75 09:38:34 8.859728 10.128107 BFGS: 76 09:38:34 8.538086 9.632538 BFGS: 77 09:38:34 8.221967 9.152875 BFGS: 78 09:38:34 7.911235 8.689027 BFGS: 79 09:38:34 7.605801 8.240966 BFGS: 80 09:38:34 7.305620 7.808714 BFGS: 81 09:38:34 7.010683 7.392335 BFGS: 82 09:38:34 6.721017 6.991919 BFGS: 83 09:38:34 6.436679 6.607573 BFGS: 84 09:38:34 6.157753 6.239407 BFGS: 85 09:38:34 5.884341 5.887518 BFGS: 86 09:38:34 5.616564 5.551977 BFGS: 87 09:38:34 5.354550 5.232815 BFGS: 88 09:38:34 5.098436 4.930007 BFGS: 89 09:38:34 4.848355 4.643460 BFGS: 90 09:38:34 4.604440 4.373004 BFGS: 91 09:38:34 4.366811 4.118378 BFGS: 92 09:38:34 4.135576 3.879228 BFGS: 93 09:38:34 3.910829 3.655102 BFGS: 94 09:38:34 3.692643 3.445454 BFGS: 95 09:38:34 3.481075 3.249646 BFGS: 96 09:38:34 3.276160 3.066957 BFGS: 97 09:38:34 3.077914 2.896599 BFGS: 98 09:38:34 2.886336 2.737726 BFGS: 99 09:38:34 2.701410 2.589454 BFGS: 100 09:38:34 2.523107 2.450879 BFGS: 101 09:38:34 2.351385 2.321091 BFGS: 102 09:38:34 2.186198 2.199194 BFGS: 103 09:38:34 2.027494 2.084319 BFGS: 104 09:38:34 1.875220 1.975634 BFGS: 105 09:38:34 1.729353 1.868248 BFGS: 106 09:38:34 1.590164 1.758220 BFGS: 107 09:38:34 1.457718 1.651499 BFGS: 108 09:38:34 1.332033 1.547481 BFGS: 109 09:38:34 1.213128 1.445625 BFGS: 110 09:38:35 1.101035 1.345452 BFGS: 111 09:38:35 0.995791 1.246540 BFGS: 112 09:38:35 0.897438 1.148529 BFGS: 113 09:38:35 0.806025 1.051108 BFGS: 114 09:38:35 0.721606 0.954023 BFGS: 115 09:38:35 0.644235 0.857066 BFGS: 116 09:38:35 0.573966 0.760076 BFGS: 117 09:38:35 0.510849 0.662942 BFGS: 118 09:38:35 0.454924 0.565601 BFGS: 119 09:38:35 0.406219 0.468045 BFGS: 120 09:38:35 0.364735 0.370335 BFGS: 121 09:38:35 0.330436 0.326074 BFGS: 122 09:38:35 0.303217 0.303609 BFGS: 123 09:38:35 0.282056 0.286503 BFGS: 124 09:38:35 0.265424 0.271295 BFGS: 125 09:38:35 0.253007 0.257822 BFGS: 126 09:38:35 0.244271 0.250087 BFGS: 127 09:38:35 0.238184 0.246490 BFGS: 128 09:38:35 0.232690 0.244635 BFGS: 129 09:38:35 0.225316 0.287093 BFGS: 130 09:38:35 0.215181 0.311056 BFGS: 131 09:38:35 0.203228 0.326406 BFGS: 132 09:38:35 0.189757 0.334338 BFGS: 133 09:38:35 0.175110 0.335939 BFGS: 134 09:38:35 0.159628 0.332162 BFGS: 135 09:38:35 0.143650 0.323848 BFGS: 136 09:38:35 0.127499 0.311741 BFGS: 137 09:38:35 0.111478 0.296499 BFGS: 138 09:38:35 0.095864 0.278699 BFGS: 139 09:38:35 0.080901 0.258835 BFGS: 140 09:38:35 0.066897 0.237480 BFGS: 141 09:38:35 0.054016 0.215018 BFGS: 142 09:38:35 0.042359 0.191707 BFGS: 143 09:38:35 0.032006 0.167750 BFGS: 144 09:38:35 0.023022 0.143299 BFGS: 145 09:38:35 0.015458 0.118459 BFGS: 146 09:38:35 0.009350 0.091159 BFGS: 147 09:38:35 0.004806 0.064632 BFGS: 148 09:38:35 0.001784 0.038946 BFGS: 149 09:38:35 0.000237 0.014053 BFGS: 150 09:38:35 0.000003 0.001072 BFGS: 151 09:38:35 0.000003 0.001051 BFGS: 152 09:38:35 0.000000 0.000423 BFGS: 153 09:38:35 0.000000 0.000038 BFGS: 154 09:38:35 0.000000 0.000000 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