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 16:30:16 344.913486 935.442416 BFGS: 1 16:30:16 196.236085 473.123198 BFGS: 2 16:30:16 186.236197 449.838098 BFGS: 3 16:30:16 146.087081 337.127010 BFGS: 4 16:30:16 128.032493 289.915814 BFGS: 5 16:30:16 111.759863 247.234516 BFGS: 6 16:30:16 94.261684 201.623623 BFGS: 7 16:30:16 80.910667 167.969557 BFGS: 8 16:30:16 71.110722 144.139589 BFGS: 9 16:30:16 63.600325 126.361415 BFGS: 10 16:30:16 57.550638 112.358300 BFGS: 11 16:30:16 52.513563 100.925271 BFGS: 12 16:30:16 48.219204 91.343127 BFGS: 13 16:30:16 44.494901 83.166793 BFGS: 14 16:30:17 41.220832 76.087757 BFGS: 15 16:30:17 38.310627 69.883033 BFGS: 16 16:30:17 35.700785 64.390099 BFGS: 17 16:30:17 33.343261 59.486981 BFGS: 18 16:30:17 31.200722 55.078370 BFGS: 19 16:30:17 29.246373 51.098030 BFGS: 20 16:30:17 27.458392 47.492658 BFGS: 21 16:30:17 25.816418 44.212027 BFGS: 22 16:30:17 24.303618 41.214940 BFGS: 23 16:30:17 22.905912 38.467223 BFGS: 24 16:30:17 21.611368 35.940230 BFGS: 25 16:30:17 20.409894 33.611255 BFGS: 26 16:30:17 19.293260 31.461541 BFGS: 27 16:30:17 18.253675 29.472453 BFGS: 28 16:30:17 17.284368 27.627963 BFGS: 29 16:30:17 16.379344 25.914183 BFGS: 30 16:30:17 15.532552 24.319514 BFGS: 31 16:30:17 14.739090 22.833989 BFGS: 32 16:30:17 13.994235 21.456464 BFGS: 33 16:30:17 13.296777 20.176251 BFGS: 34 16:30:17 12.643018 18.985016 BFGS: 35 16:30:17 12.029156 17.879135 BFGS: 36 16:30:17 11.451652 16.847042 BFGS: 37 16:30:17 10.907908 15.882669 BFGS: 38 16:30:17 10.395582 14.980586 BFGS: 39 16:30:17 9.912554 14.135919 BFGS: 40 16:30:17 9.456897 13.344279 BFGS: 41 16:30:17 9.026859 12.601701 BFGS: 42 16:30:17 8.620838 11.904593 BFGS: 43 16:30:17 8.237368 11.249692 BFGS: 44 16:30:17 7.875104 10.634027 BFGS: 45 16:30:17 7.532808 10.054884 BFGS: 46 16:30:18 7.208954 9.511275 BFGS: 47 16:30:18 6.901970 9.000472 BFGS: 48 16:30:18 6.610582 8.521531 BFGS: 49 16:30:18 6.334545 8.073903 BFGS: 50 16:30:18 6.072808 7.655161 BFGS: 51 16:30:18 5.824415 7.263099 BFGS: 52 16:30:18 5.588486 6.895708 BFGS: 53 16:30:18 5.364218 6.551155 BFGS: 54 16:30:18 5.150871 6.227765 BFGS: 55 16:30:18 4.947767 5.924008 BFGS: 56 16:30:18 4.754280 5.638479 BFGS: 57 16:30:18 4.569835 5.369892 BFGS: 58 16:30:18 4.393901 5.117066 BFGS: 59 16:30:18 4.225984 4.878912 BFGS: 60 16:30:18 4.065631 4.654430 BFGS: 61 16:30:18 3.912421 4.442698 BFGS: 62 16:30:18 3.765963 4.242865 BFGS: 63 16:30:18 3.625894 4.054144 BFGS: 64 16:30:18 3.491876 3.875809 BFGS: 65 16:30:18 3.363596 3.707185 BFGS: 66 16:30:18 3.240761 3.547651 BFGS: 67 16:30:18 3.123098 3.396626 BFGS: 68 16:30:18 3.010353 3.253576 BFGS: 69 16:30:18 2.902286 3.118000 BFGS: 70 16:30:18 2.798676 2.989437 BFGS: 71 16:30:18 2.699312 2.867455 BFGS: 72 16:30:18 2.604000 2.751652 BFGS: 73 16:30:18 2.512555 2.641655 BFGS: 74 16:30:18 2.424805 2.537117 BFGS: 75 16:30:18 2.340588 2.437711 BFGS: 76 16:30:18 2.259749 2.343136 BFGS: 77 16:30:18 2.182146 2.253108 BFGS: 78 16:30:18 2.107643 2.167365 BFGS: 79 16:30:18 2.036110 2.085659 BFGS: 80 16:30:18 1.967329 2.005447 BFGS: 81 16:30:18 1.900862 1.927661 BFGS: 82 16:30:18 1.836592 1.853419 BFGS: 83 16:30:18 1.774421 1.782517 BFGS: 84 16:30:18 1.714261 1.714764 BFGS: 85 16:30:18 1.656026 1.649979 BFGS: 86 16:30:18 1.599636 1.587995 BFGS: 87 16:30:18 1.545015 1.528653 BFGS: 88 16:30:18 1.492093 1.471804 BFGS: 89 16:30:18 1.440802 1.417308 BFGS: 90 16:30:18 1.391079 1.365034 BFGS: 91 16:30:18 1.342864 1.314858 BFGS: 92 16:30:18 1.296101 1.266665 BFGS: 93 16:30:18 1.250735 1.220344 BFGS: 94 16:30:18 1.206717 1.175794 BFGS: 95 16:30:18 1.163999 1.132917 BFGS: 96 16:30:18 1.122536 1.091622 BFGS: 97 16:30:18 1.082284 1.051825 BFGS: 98 16:30:18 1.043204 1.013443 BFGS: 99 16:30:18 1.005258 0.976401 BFGS: 100 16:30:18 0.968409 0.940628 BFGS: 101 16:30:18 0.932622 0.906056 BFGS: 102 16:30:18 0.897865 0.872622 BFGS: 103 16:30:18 0.864108 0.840266 BFGS: 104 16:30:18 0.831321 0.808931 BFGS: 105 16:30:18 0.799475 0.778566 BFGS: 106 16:30:18 0.768546 0.749119 BFGS: 107 16:30:18 0.738507 0.720544 BFGS: 108 16:30:18 0.709336 0.692796 BFGS: 109 16:30:18 0.681008 0.665834 BFGS: 110 16:30:18 0.653503 0.639619 BFGS: 111 16:30:18 0.626801 0.614113 BFGS: 112 16:30:18 0.600881 0.589282 BFGS: 113 16:30:18 0.575725 0.565093 BFGS: 114 16:30:19 0.551315 0.541515 BFGS: 115 16:30:19 0.527635 0.518519 BFGS: 116 16:30:19 0.504668 0.496077 BFGS: 117 16:30:19 0.482399 0.474165 BFGS: 118 16:30:19 0.460813 0.452757 BFGS: 119 16:30:19 0.439895 0.431832 BFGS: 120 16:30:19 0.419633 0.411367 BFGS: 121 16:30:19 0.400014 0.391343 BFGS: 122 16:30:19 0.381024 0.371741 BFGS: 123 16:30:19 0.362652 0.352543 BFGS: 124 16:30:19 0.344887 0.333733 BFGS: 125 16:30:19 0.327717 0.315295 BFGS: 126 16:30:19 0.311132 0.298557 BFGS: 127 16:30:19 0.295121 0.288932 BFGS: 128 16:30:19 0.279674 0.279548 BFGS: 129 16:30:19 0.264783 0.270397 BFGS: 130 16:30:19 0.250437 0.261469 BFGS: 131 16:30:19 0.236627 0.252757 BFGS: 132 16:30:19 0.223345 0.244253 BFGS: 133 16:30:19 0.210582 0.235950 BFGS: 134 16:30:19 0.198330 0.227840 BFGS: 135 16:30:19 0.186580 0.219917 BFGS: 136 16:30:19 0.175324 0.212174 BFGS: 137 16:30:20 0.164556 0.204605 BFGS: 138 16:30:20 0.154266 0.197204 BFGS: 139 16:30:20 0.144448 0.189965 BFGS: 140 16:30:20 0.135094 0.182883 BFGS: 141 16:30:20 0.126196 0.175952 BFGS: 142 16:30:20 0.117747 0.169166 BFGS: 143 16:30:20 0.109740 0.162521 BFGS: 144 16:30:20 0.102167 0.156011 BFGS: 145 16:30:20 0.095021 0.149632 BFGS: 146 16:30:20 0.088295 0.143378 BFGS: 147 16:30:20 0.081981 0.137245 BFGS: 148 16:30:20 0.076071 0.131228 BFGS: 149 16:30:20 0.070557 0.125322 BFGS: 150 16:30:20 0.065432 0.119522 BFGS: 151 16:30:20 0.060688 0.113823 BFGS: 152 16:30:20 0.056315 0.108221 BFGS: 153 16:30:20 0.052304 0.102709 BFGS: 154 16:30:20 0.048646 0.097611 BFGS: 155 16:30:20 0.045330 0.108085 BFGS: 156 16:30:21 0.042345 0.118257 BFGS: 157 16:30:21 0.039678 0.128105 BFGS: 158 16:30:21 0.037315 0.137600 BFGS: 159 16:30:21 0.035238 0.146703 BFGS: 160 16:30:21 0.033427 0.155366 BFGS: 161 16:30:21 0.031858 0.163521 BFGS: 162 16:30:21 0.030489 0.168464 BFGS: 163 16:30:21 0.029126 0.164868 BFGS: 164 16:30:21 0.027801 0.161284 BFGS: 165 16:30:21 0.026514 0.157713 BFGS: 166 16:30:21 0.025265 0.154153 BFGS: 167 16:30:21 0.024054 0.150606 BFGS: 168 16:30:21 0.022878 0.147070 BFGS: 169 16:30:21 0.021739 0.143548 BFGS: 170 16:30:21 0.020636 0.140037 BFGS: 171 16:30:21 0.019567 0.136539 BFGS: 172 16:30:21 0.018533 0.133054 BFGS: 173 16:30:21 0.017533 0.129581 BFGS: 174 16:30:21 0.016567 0.126121 BFGS: 175 16:30:21 0.015633 0.122674 BFGS: 176 16:30:21 0.014733 0.119240 BFGS: 177 16:30:21 0.013864 0.115819 BFGS: 178 16:30:21 0.013027 0.112411 BFGS: 179 16:30:21 0.012221 0.109017 BFGS: 180 16:30:21 0.011445 0.105637 BFGS: 181 16:30:21 0.010700 0.102270 BFGS: 182 16:30:21 0.009985 0.098917 BFGS: 183 16:30:21 0.009298 0.095578 BFGS: 184 16:30:21 0.008641 0.092253 BFGS: 185 16:30:21 0.008011 0.088942 BFGS: 186 16:30:21 0.007410 0.085646 BFGS: 187 16:30:21 0.006835 0.082365 BFGS: 188 16:30:21 0.006288 0.079099 BFGS: 189 16:30:21 0.005767 0.075847 BFGS: 190 16:30:21 0.005272 0.072611 BFGS: 191 16:30:21 0.004803 0.069391 BFGS: 192 16:30:21 0.004358 0.066186 BFGS: 193 16:30:21 0.003939 0.062997 BFGS: 194 16:30:21 0.003543 0.059824 BFGS: 195 16:30:21 0.003171 0.056668 BFGS: 196 16:30:21 0.002822 0.053528 BFGS: 197 16:30:21 0.002496 0.050404 BFGS: 198 16:30:21 0.002192 0.047298 BFGS: 199 16:30:21 0.001911 0.044209 BFGS: 200 16:30:21 0.001650 0.041137 BFGS: 201 16:30:21 0.001411 0.038083 BFGS: 202 16:30:21 0.001192 0.035047 BFGS: 203 16:30:21 0.000993 0.032029 BFGS: 204 16:30:21 0.000813 0.029029 BFGS: 205 16:30:21 0.000653 0.026048 BFGS: 206 16:30:21 0.000512 0.023086 BFGS: 207 16:30:21 0.000389 0.020143 BFGS: 208 16:30:21 0.000283 0.017219 BFGS: 209 16:30:21 0.000195 0.014315 BFGS: 210 16:30:21 0.000124 0.011431 BFGS: 211 16:30:21 0.000070 0.008567 BFGS: 212 16:30:21 0.000031 0.005723 BFGS: 213 16:30:22 0.000008 0.002900 BFGS: 214 16:30:22 0.000000 0.000098 BFGS: 215 16:30:22 0.000000 0.000002 BFGS: 216 16:30:22 0.000000 0.000000 Minimization converged after 216 steps. Maximum force component: 6.824303852826158e-11 eV/Angstrom Maximum stress component: 2.726456629730639e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[0.28483574 0. 0.26282099] [0.71516426 0. 0.73717901] [0.78483574 0.5 0.26282099] [0.21516426 0.5 0.73717901]] cellpar = Cell([[22.271049434465716, 1.2092914196864065e-17, 0.07106022316818768], [2.1793406652393614e-17, 10.685806483329097, 1.0649186135046759e-16], [-13.64316062460822, 8.383930689310643e-17, 9.495465091716538]]) forces = [[-4.68332691e-11 -6.76794381e-28 -6.82430385e-11] [ 4.68332691e-11 6.76794381e-28 6.82430385e-11] [-4.68332691e-11 -6.76794381e-28 -6.82430385e-11] [ 4.68332691e-11 6.76794381e-28 6.82430385e-11]] stress = [-1.28407630e-13 -6.25807682e-47 -2.72645663e-13 3.26117486e-31 -1.87109015e-13 2.23805216e-31] energy per atom = 1.1102230246251565e-16 =============================================== ==== 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 16:30:24 367.625822 929.757117 BFGS: 1 16:30:24 219.596060 467.055033 BFGS: 2 16:30:24 209.062912 446.048699 BFGS: 3 16:30:24 189.194150 395.297944 BFGS: 4 16:30:24 172.719226 353.678109 BFGS: 5 16:30:24 155.476794 310.529711 BFGS: 6 16:30:24 143.557394 282.680623 BFGS: 7 16:30:24 133.831209 260.570039 BFGS: 8 16:30:24 125.456527 241.911487 BFGS: 9 16:30:24 118.018085 225.588793 BFGS: 10 16:30:25 111.285647 210.993466 BFGS: 11 16:30:25 105.115920 197.752995 BFGS: 12 16:30:25 99.457878 185.734425 BFGS: 13 16:30:25 94.242813 174.757590 BFGS: 14 16:30:25 89.407481 164.659725 BFGS: 15 16:30:25 84.903803 155.318952 BFGS: 16 16:30:25 80.695438 146.650055 BFGS: 17 16:30:25 76.753511 138.583707 BFGS: 18 16:30:25 73.050598 131.055107 BFGS: 19 16:30:25 69.583116 124.058182 BFGS: 20 16:30:25 66.327386 117.531834 BFGS: 21 16:30:25 63.263788 111.426590 BFGS: 22 16:30:25 60.375393 105.701585 BFGS: 23 16:30:25 57.647110 100.323153 BFGS: 24 16:30:25 55.066343 95.259595 BFGS: 25 16:30:25 52.622123 90.483869 BFGS: 26 16:30:25 50.304768 85.972481 BFGS: 27 16:30:25 48.105638 81.704744 BFGS: 28 16:30:25 46.016964 77.662266 BFGS: 29 16:30:25 44.036104 73.841777 BFGS: 30 16:30:25 42.165098 70.251952 BFGS: 31 16:30:25 40.402054 66.884248 BFGS: 32 16:30:25 38.739971 63.721260 BFGS: 33 16:30:25 37.171578 60.746196 BFGS: 34 16:30:25 35.690210 57.943079 BFGS: 35 16:30:25 34.289215 55.300396 BFGS: 36 16:30:25 32.962382 52.807264 BFGS: 37 16:30:25 31.704796 50.452129 BFGS: 38 16:30:25 30.511880 48.227218 BFGS: 39 16:30:25 29.379027 46.125236 BFGS: 40 16:30:26 28.301941 44.133676 BFGS: 41 16:30:26 27.277607 42.249667 BFGS: 42 16:30:26 26.305226 40.471134 BFGS: 43 16:30:26 25.381002 38.789219 BFGS: 44 16:30:26 24.501465 37.195936 BFGS: 45 16:30:26 23.663365 35.686321 BFGS: 46 16:30:26 22.863967 34.252207 BFGS: 47 16:30:26 22.100599 32.887420 BFGS: 48 16:30:26 21.370788 31.586433 BFGS: 49 16:30:26 20.671764 30.338533 BFGS: 50 16:30:26 20.002990 29.149665 BFGS: 51 16:30:26 19.362237 28.015045 BFGS: 52 16:30:26 18.747466 26.930363 BFGS: 53 16:30:26 18.156814 25.891723 BFGS: 54 16:30:26 17.588566 24.895598 BFGS: 55 16:30:26 17.041146 23.938789 BFGS: 56 16:30:26 16.513101 23.018392 BFGS: 57 16:30:26 16.003086 22.131766 BFGS: 58 16:30:26 15.509862 21.276514 BFGS: 59 16:30:26 15.032280 20.450456 BFGS: 60 16:30:26 14.569277 19.651614 BFGS: 61 16:30:26 14.119872 18.878196 BFGS: 62 16:30:26 13.683158 18.128581 BFGS: 63 16:30:26 13.258297 17.401308 BFGS: 64 16:30:26 12.844521 16.695068 BFGS: 65 16:30:26 12.441124 16.008689 BFGS: 66 16:30:26 12.047460 15.341134 BFGS: 67 16:30:26 11.662944 14.691492 BFGS: 68 16:30:26 11.287049 14.058968 BFGS: 69 16:30:26 10.919297 13.443225 BFGS: 70 16:30:26 10.558740 12.848759 BFGS: 71 16:30:26 10.205668 12.271694 BFGS: 72 16:30:26 9.859643 11.711459 BFGS: 73 16:30:27 9.520294 11.167594 BFGS: 74 16:30:27 9.187077 10.639745 BFGS: 75 16:30:27 8.859728 10.128107 BFGS: 76 16:30:27 8.538086 9.632538 BFGS: 77 16:30:27 8.221967 9.152875 BFGS: 78 16:30:27 7.911235 8.689027 BFGS: 79 16:30:27 7.605801 8.240966 BFGS: 80 16:30:27 7.305620 7.808714 BFGS: 81 16:30:27 7.010683 7.392335 BFGS: 82 16:30:27 6.721017 6.991919 BFGS: 83 16:30:27 6.436679 6.607573 BFGS: 84 16:30:27 6.157753 6.239407 BFGS: 85 16:30:27 5.884341 5.887518 BFGS: 86 16:30:27 5.616564 5.551977 BFGS: 87 16:30:27 5.354550 5.232815 BFGS: 88 16:30:27 5.098436 4.930007 BFGS: 89 16:30:27 4.848355 4.643460 BFGS: 90 16:30:27 4.604440 4.373004 BFGS: 91 16:30:27 4.366811 4.118378 BFGS: 92 16:30:27 4.135576 3.879228 BFGS: 93 16:30:27 3.910829 3.655102 BFGS: 94 16:30:27 3.692643 3.445454 BFGS: 95 16:30:27 3.481075 3.249646 BFGS: 96 16:30:27 3.276160 3.066957 BFGS: 97 16:30:27 3.077914 2.896599 BFGS: 98 16:30:27 2.886336 2.737726 BFGS: 99 16:30:27 2.701410 2.589454 BFGS: 100 16:30:27 2.523107 2.450879 BFGS: 101 16:30:27 2.351385 2.321091 BFGS: 102 16:30:27 2.186198 2.199194 BFGS: 103 16:30:27 2.027494 2.084319 BFGS: 104 16:30:27 1.875220 1.975634 BFGS: 105 16:30:27 1.729353 1.868248 BFGS: 106 16:30:27 1.590164 1.758220 BFGS: 107 16:30:27 1.457718 1.651499 BFGS: 108 16:30:27 1.332033 1.547481 BFGS: 109 16:30:27 1.213128 1.445625 BFGS: 110 16:30:27 1.101035 1.345452 BFGS: 111 16:30:27 0.995791 1.246540 BFGS: 112 16:30:28 0.897438 1.148529 BFGS: 113 16:30:28 0.806025 1.051108 BFGS: 114 16:30:28 0.721606 0.954023 BFGS: 115 16:30:28 0.644235 0.857066 BFGS: 116 16:30:28 0.573966 0.760076 BFGS: 117 16:30:28 0.510849 0.662942 BFGS: 118 16:30:28 0.454924 0.565601 BFGS: 119 16:30:28 0.406219 0.468045 BFGS: 120 16:30:28 0.364735 0.370335 BFGS: 121 16:30:28 0.330436 0.326074 BFGS: 122 16:30:28 0.303217 0.303609 BFGS: 123 16:30:28 0.282056 0.286503 BFGS: 124 16:30:28 0.265424 0.271295 BFGS: 125 16:30:28 0.253007 0.257822 BFGS: 126 16:30:28 0.244271 0.250087 BFGS: 127 16:30:28 0.238184 0.246490 BFGS: 128 16:30:28 0.232690 0.244635 BFGS: 129 16:30:28 0.225316 0.287093 BFGS: 130 16:30:28 0.215181 0.311056 BFGS: 131 16:30:28 0.203228 0.326406 BFGS: 132 16:30:28 0.189757 0.334338 BFGS: 133 16:30:28 0.175110 0.335939 BFGS: 134 16:30:28 0.159628 0.332162 BFGS: 135 16:30:28 0.143650 0.323848 BFGS: 136 16:30:28 0.127499 0.311741 BFGS: 137 16:30:28 0.111478 0.296499 BFGS: 138 16:30:28 0.095864 0.278699 BFGS: 139 16:30:28 0.080901 0.258835 BFGS: 140 16:30:29 0.066897 0.237480 BFGS: 141 16:30:29 0.054016 0.215018 BFGS: 142 16:30:29 0.042359 0.191707 BFGS: 143 16:30:29 0.032006 0.167750 BFGS: 144 16:30:29 0.023022 0.143299 BFGS: 145 16:30:29 0.015458 0.118459 BFGS: 146 16:30:29 0.009350 0.091159 BFGS: 147 16:30:29 0.004806 0.064632 BFGS: 148 16:30:29 0.001784 0.038946 BFGS: 149 16:30:29 0.000237 0.014053 BFGS: 150 16:30:29 0.000003 0.001072 BFGS: 151 16:30:29 0.000003 0.001051 BFGS: 152 16:30:29 0.000000 0.000423 BFGS: 153 16:30:29 0.000000 0.000038 BFGS: 154 16:30:29 0.000000 0.000000 Minimization converged after 154 steps. Maximum force component: 1.1803699479203312e-09 eV/Angstrom Maximum stress component: 1.7024608849446945e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[4.36629113e-03 1.75850504e-33 7.51301954e-01] [9.95633709e-01 0.00000000e+00 2.48698046e-01] [5.04366291e-01 5.00000000e-01 7.51301954e-01] [4.95633709e-01 5.00000000e-01 2.48698046e-01]] cellpar = Cell([[7.784648264754868, -9.821449776642183e-18, -0.2054541668697793], [-5.594377276054089e-17, 8.980710983634014, 1.0088545922152173e-17], [-7.537998498114523, 1.0989087387102036e-17, 8.067879997175158]]) forces = [[-1.18036995e-09 1.27035841e-27 -1.13335350e-09] [ 1.18036995e-09 -1.27035841e-27 1.13335350e-09] [-1.18036995e-09 1.27035841e-27 -1.13335350e-09] [ 1.18036995e-09 -1.27035841e-27 1.13335350e-09]] stress = [-1.70246088e-11 -1.10350844e-45 -1.56953728e-11 -7.05055444e-29 -1.63464853e-11 -7.34304220e-29] energy per atom = 5.551115123125783e-17 =============================================== 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