element(s): ['Mo', 'S'] AFLOW prototype label: AB2_hR3_160_a_2a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['3.1983866', '6.4096354', '0.00022117896', '0.74354539', '0.59023343'] Parameter values for parameter set 1: ['3.2011012', '6.644083', '0.99989077', '0.74034895', '0.59276028'] Parameter values for parameter set 2: ['3.1994073', '6.1587315', '0.99989189', '0.74617118', '0.58693693'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo', 'S', 'S'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 2.2117896e-04] [0.0000000e+00 0.0000000e+00 7.4354539e-01] [0.0000000e+00 0.0000000e+00 5.9023343e-01]] spacegroup = 160 cell = [[3.1984, 0, 0], [-1.5992, 2.7698956514641, 0], [0, 0, 20.5005]] ========================================= Step Time Energy fmax BFGS: 0 15:20:31 -142.510278 28.508925 BFGS: 1 15:20:31 -150.414131 18.371959 BFGS: 2 15:20:32 -154.597084 14.465595 BFGS: 3 15:20:32 -157.207238 12.671050 BFGS: 4 15:20:32 -159.386761 11.582865 BFGS: 5 15:20:32 -161.367939 10.970042 BFGS: 6 15:20:32 -163.252533 9.642498 BFGS: 7 15:20:32 -165.027455 8.960460 BFGS: 8 15:20:32 -166.728393 8.297527 BFGS: 9 15:20:32 -168.372483 7.766191 BFGS: 10 15:20:32 -169.976130 7.488245 BFGS: 11 15:20:32 -171.552073 7.032393 BFGS: 12 15:20:32 -173.117403 6.433250 BFGS: 13 15:20:32 -174.695221 6.097795 BFGS: 14 15:20:32 -176.044668 5.879486 BFGS: 15 15:20:32 -177.224017 5.757463 BFGS: 16 15:20:32 -178.312694 5.686597 BFGS: 17 15:20:32 -179.364919 5.672237 BFGS: 18 15:20:32 -180.399795 5.704026 BFGS: 19 15:20:32 -181.439623 6.464186 BFGS: 20 15:20:32 -182.481384 7.236306 BFGS: 21 15:20:32 -183.527344 8.047019 BFGS: 22 15:20:32 -184.581324 8.866015 BFGS: 23 15:20:32 -185.643613 9.718968 BFGS: 24 15:20:32 -186.716173 10.612434 BFGS: 25 15:20:32 -187.800935 11.552816 BFGS: 26 15:20:32 -188.899730 12.546235 BFGS: 27 15:20:32 -190.014146 13.598273 BFGS: 28 15:20:32 -191.146653 14.724780 BFGS: 29 15:20:32 -192.302577 15.973175 BFGS: 30 15:20:33 -193.478766 17.298606 BFGS: 31 15:20:33 -194.670361 18.612812 BFGS: 32 15:20:33 -195.873082 19.980771 BFGS: 33 15:20:33 -197.079347 21.725992 BFGS: 34 15:20:33 -198.279712 24.588200 BFGS: 35 15:20:33 -199.454957 27.756282 BFGS: 36 15:20:33 -200.580181 31.254477 BFGS: 37 15:20:33 -201.621203 35.099757 BFGS: 38 15:20:33 -202.513751 39.486806 BFGS: 39 15:20:33 -203.181495 44.568084 BFGS: 40 15:20:33 -203.551315 46.630681 BFGS: 41 15:20:33 -204.019341 45.787790 BFGS: 42 15:20:33 -204.474405 41.739877 BFGS: 43 15:20:33 -204.657479 37.966475 BFGS: 44 15:20:33 -204.708824 37.093831 BFGS: 45 15:20:33 -204.754766 37.551650 BFGS: 46 15:20:34 -204.779620 37.696342 BFGS: 47 15:20:34 -204.910076 38.136589 BFGS: 48 15:20:34 -205.175270 38.572576 BFGS: 49 15:20:34 -205.891784 39.005224 BFGS: 50 15:20:34 -207.531843 38.829817 BFGS: 51 15:20:34 -210.160951 37.234999 BFGS: 52 15:20:34 -212.180429 35.512873 BFGS: 53 15:20:34 -213.884725 33.984377 BFGS: 54 15:20:35 -215.500626 32.683214 BFGS: 55 15:20:35 -217.111963 31.603251 BFGS: 56 15:20:35 -218.746893 30.703213 BFGS: 57 15:20:35 -220.417406 29.924327 BFGS: 58 15:20:35 -222.125291 29.232703 BFGS: 59 15:20:35 -223.865809 28.592548 BFGS: 60 15:20:35 -225.633748 27.973855 BFGS: 61 15:20:35 -227.424609 27.458171 BFGS: 62 15:20:35 -229.230419 26.844725 BFGS: 63 15:20:35 -231.046464 26.163523 BFGS: 64 15:20:35 -232.867517 25.490193 BFGS: 65 15:20:35 -234.683455 24.699924 BFGS: 66 15:20:35 -236.480020 23.829469 BFGS: 67 15:20:35 -238.244877 22.874318 BFGS: 68 15:20:35 -239.966272 21.846823 BFGS: 69 15:20:35 -241.633361 20.740365 BFGS: 70 15:20:35 -243.231097 19.550410 BFGS: 71 15:20:35 -244.748224 18.271731 BFGS: 72 15:20:35 -246.175283 16.880232 BFGS: 73 15:20:36 -247.508458 15.448616 BFGS: 74 15:20:36 -248.743222 13.994164 BFGS: 75 15:20:36 -249.880440 12.666140 BFGS: 76 15:20:36 -250.915895 11.242806 BFGS: 77 15:20:36 -251.858020 9.879047 BFGS: 78 15:20:36 -252.711405 8.657872 BFGS: 79 15:20:36 -253.479766 7.484404 BFGS: 80 15:20:36 -254.172702 6.413652 BFGS: 81 15:20:36 -254.797474 5.538540 BFGS: 82 15:20:36 -255.358183 4.709821 BFGS: 83 15:20:36 -255.865332 3.995800 BFGS: 84 15:20:36 -256.323420 3.474565 BFGS: 85 15:20:36 -256.738943 3.069730 BFGS: 86 15:20:36 -257.112594 2.713814 BFGS: 87 15:20:36 -257.448593 2.623202 BFGS: 88 15:20:36 -257.749791 2.724969 BFGS: 89 15:20:36 -258.019163 2.795230 BFGS: 90 15:20:36 -258.255490 2.850104 BFGS: 91 15:20:36 -258.459803 2.870685 BFGS: 92 15:20:36 -258.628596 2.841076 BFGS: 93 15:20:36 -258.758135 2.690894 BFGS: 94 15:20:36 -258.846093 2.241074 BFGS: 95 15:20:36 -258.884376 1.500123 BFGS: 96 15:20:36 -258.908478 0.587989 BFGS: 97 15:20:36 -258.916022 0.376573 BFGS: 98 15:20:36 -258.917646 0.152242 BFGS: 99 15:20:36 -258.917818 0.022721 BFGS: 100 15:20:36 -258.917824 0.001498 BFGS: 101 15:20:37 -258.917824 0.000293 BFGS: 102 15:20:37 -258.917824 0.000057 BFGS: 103 15:20:37 -258.917824 0.000005 BFGS: 104 15:20:37 -258.917824 0.000000 BFGS: 105 15:20:37 -258.917824 0.000000 Minimization converged after 105 steps. Maximum force component: 7.389710788381286e-09 eV/Angstrom Maximum stress component: 2.4766887098251026e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Mo', 'Mo', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[8.63058842e-33 1.82489291e-32 1.70863350e-03] [6.66666667e-01 3.33333333e-01 3.35041967e-01] [3.33333333e-01 6.66666667e-01 6.68375300e-01] [0.00000000e+00 1.00000000e+00 8.00506605e-01] [6.66666667e-01 3.33333333e-01 1.33839938e-01] [3.33333333e-01 6.66666667e-01 4.67173271e-01] [0.00000000e+00 0.00000000e+00 5.31784761e-01] [6.66666667e-01 3.33333333e-01 8.65118094e-01] [3.33333333e-01 6.66666667e-01 1.98451428e-01]] cellpar = Cell([[3.11969714308722, -1.9628090932894545e-16, 6.369526562825875e-16], [-1.5598485715436103, 2.7017369780272693, 6.5578275414846535e-15], [4.6358125154149056e-15, 6.263685625970367e-14, 12.785182821920465]]) forces = [[-2.22451923e-24 -3.00566278e-23 -6.13503781e-09] [-2.22451868e-24 -3.00566278e-23 -6.13503781e-09] [-2.22451923e-24 -3.00566278e-23 -6.13503781e-09] [ 2.67944998e-24 3.62034911e-23 7.38971079e-09] [ 2.67945435e-24 3.62034911e-23 7.38971079e-09] [ 2.67945435e-24 3.62034911e-23 7.38971079e-09] [-4.54942754e-25 -6.14684820e-24 -1.25466990e-09] [-4.54940567e-25 -6.14684820e-24 -1.25466990e-09] [-4.54934004e-25 -6.14684062e-24 -1.25466990e-09]] stress = [ 1.92662095e-10 1.92662095e-10 2.47668871e-10 -1.85332856e-24 3.62974561e-25 -2.55438728e-25] energy per atom = -28.76864709174361 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo', 'S', 'S'] representative atom coordinates = [[0. 0. 0.99989077] [0. 0. 0.74034895] [0. 0. 0.59276028]] spacegroup = 160 cell = [[3.2011, 0, 0], [-1.60055, 2.7722339200544, 0], [0, 0, 21.2684]] ========================================= Step Time Energy fmax BFGS: 0 15:20:38 -140.899508 28.219155 BFGS: 1 15:20:38 -148.770467 18.002261 BFGS: 2 15:20:38 -152.884081 14.032821 BFGS: 3 15:20:38 -155.413788 12.188382 BFGS: 4 15:20:38 -157.505880 11.056677 BFGS: 5 15:20:38 -159.389463 10.401658 BFGS: 6 15:20:38 -161.170296 9.299513 BFGS: 7 15:20:38 -162.839912 8.332225 BFGS: 8 15:20:38 -164.418295 7.757782 BFGS: 9 15:20:38 -165.918875 7.589482 BFGS: 10 15:20:38 -167.348813 7.268537 BFGS: 11 15:20:38 -168.715801 6.821775 BFGS: 12 15:20:38 -170.021352 6.204666 BFGS: 13 15:20:38 -171.277110 5.400260 BFGS: 14 15:20:38 -172.493707 4.846092 BFGS: 15 15:20:38 -173.537683 4.555694 BFGS: 16 15:20:38 -174.386327 4.366032 BFGS: 17 15:20:38 -175.126116 4.260473 BFGS: 18 15:20:38 -175.809433 4.225124 BFGS: 19 15:20:38 -176.469074 4.272960 BFGS: 20 15:20:38 -177.119632 4.864840 BFGS: 21 15:20:38 -177.737983 5.334142 BFGS: 22 15:20:38 -178.361747 5.770447 BFGS: 23 15:20:38 -179.009248 6.202638 BFGS: 24 15:20:38 -179.690238 6.712309 BFGS: 25 15:20:38 -180.407642 7.168420 BFGS: 26 15:20:38 -181.164198 7.642779 BFGS: 27 15:20:38 -181.962823 8.137409 BFGS: 28 15:20:38 -182.806437 8.653911 BFGS: 29 15:20:38 -183.698436 9.213748 BFGS: 30 15:20:38 -184.643159 9.779154 BFGS: 31 15:20:38 -185.641939 10.369342 BFGS: 32 15:20:38 -186.698665 10.985974 BFGS: 33 15:20:38 -187.817121 11.630052 BFGS: 34 15:20:38 -189.001149 12.302201 BFGS: 35 15:20:39 -190.254675 13.002708 BFGS: 36 15:20:39 -191.581685 13.731479 BFGS: 37 15:20:39 -192.986601 14.534258 BFGS: 38 15:20:39 -194.472921 15.315234 BFGS: 39 15:20:39 -196.044669 16.121556 BFGS: 40 15:20:39 -197.707035 17.029788 BFGS: 41 15:20:39 -199.462496 17.876827 BFGS: 42 15:20:39 -201.312140 18.738297 BFGS: 43 15:20:39 -203.257982 19.614100 BFGS: 44 15:20:39 -205.301808 20.504594 BFGS: 45 15:20:39 -207.442139 21.368920 BFGS: 46 15:20:39 -209.673585 22.261840 BFGS: 47 15:20:39 -211.995026 23.074232 BFGS: 48 15:20:39 -214.392573 23.837973 BFGS: 49 15:20:39 -216.856390 24.537515 BFGS: 50 15:20:39 -219.371401 25.154176 BFGS: 51 15:20:39 -221.919637 25.710669 BFGS: 52 15:20:39 -224.476076 26.102051 BFGS: 53 15:20:39 -227.012690 26.381807 BFGS: 54 15:20:39 -230.013873 26.885795 BFGS: 55 15:20:39 -232.063312 26.470586 BFGS: 56 15:20:39 -234.353543 26.184259 BFGS: 57 15:20:39 -236.439613 25.686925 BFGS: 58 15:20:39 -238.420083 24.975158 BFGS: 59 15:20:39 -240.281318 24.175985 BFGS: 60 15:20:39 -242.022004 23.230051 BFGS: 61 15:20:39 -243.645422 22.155812 BFGS: 62 15:20:39 -245.153447 20.947071 BFGS: 63 15:20:39 -246.553052 19.651666 BFGS: 64 15:20:39 -247.844833 18.283981 BFGS: 65 15:20:39 -249.035373 16.901063 BFGS: 66 15:20:39 -250.127407 15.494516 BFGS: 67 15:20:39 -251.127278 14.057631 BFGS: 68 15:20:39 -252.040285 12.551629 BFGS: 69 15:20:39 -252.869079 11.053912 BFGS: 70 15:20:39 -253.619051 9.630819 BFGS: 71 15:20:39 -254.297116 8.200004 BFGS: 72 15:20:39 -254.907075 6.828912 BFGS: 73 15:20:39 -255.455534 5.596649 BFGS: 74 15:20:39 -255.952747 4.381893 BFGS: 75 15:20:39 -256.397106 3.283498 BFGS: 76 15:20:39 -256.803192 3.006423 BFGS: 77 15:20:39 -257.166616 2.842213 BFGS: 78 15:20:39 -257.495944 2.661556 BFGS: 79 15:20:39 -257.792390 2.497912 BFGS: 80 15:20:40 -258.058551 2.333696 BFGS: 81 15:20:40 -258.295188 2.204637 BFGS: 82 15:20:40 -258.499407 2.093964 BFGS: 83 15:20:40 -258.670488 2.505371 BFGS: 84 15:20:40 -258.800193 2.840556 BFGS: 85 15:20:40 -258.882926 2.561502 BFGS: 86 15:20:40 -258.906487 1.545751 BFGS: 87 15:20:40 -258.916100 0.402539 BFGS: 88 15:20:40 -258.917490 0.137349 BFGS: 89 15:20:40 -258.917811 0.028310 BFGS: 90 15:20:40 -258.917824 0.006571 BFGS: 91 15:20:40 -258.917824 0.000357 BFGS: 92 15:20:40 -258.917824 0.000013 BFGS: 93 15:20:40 -258.917824 0.000004 BFGS: 94 15:20:40 -258.917824 0.000000 BFGS: 95 15:20:40 -258.917824 0.000000 BFGS: 96 15:20:40 -258.917824 0.000000 Minimization converged after 96 steps. Maximum force component: 2.3852866868094226e-09 eV/Angstrom Maximum stress component: 7.701510163964859e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Mo', 'Mo', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[1.29436375e-29 2.33586293e-29 1.37530050e-03] [6.66666667e-01 3.33333333e-01 3.34708634e-01] [3.33333333e-01 6.66666667e-01 6.68041967e-01] [7.48327708e-30 1.16793146e-29 8.00173272e-01] [6.66666667e-01 3.33333333e-01 1.33506605e-01] [3.33333333e-01 6.66666667e-01 4.66839938e-01] [4.13595584e-30 7.00758878e-30 5.31451428e-01] [6.66666667e-01 3.33333333e-01 8.64784761e-01] [3.33333333e-01 6.66666667e-01 1.98118095e-01]] cellpar = Cell([[3.1196971430894873, 1.2363436040882908e-17, -3.551835641159658e-16], [-1.5598485715447437, 2.7017369780292335, -5.93094931662567e-15], [-3.2523733048890856e-15, -5.507690195360005e-14, 12.785182821744737]]) forces = [[ 4.32555705e-25 7.32505956e-24 -1.70039022e-09] [ 4.32555979e-25 7.32505956e-24 -1.70039022e-09] [ 4.32555705e-25 7.32505956e-24 -1.70039022e-09] [-6.06766372e-25 -1.02755194e-23 2.38528669e-09] [-6.06763638e-25 -1.02755194e-23 2.38528669e-09] [-6.06771841e-25 -1.02755194e-23 2.38528669e-09] [ 1.74215080e-25 2.95045296e-24 -6.84896612e-10] [ 1.74215080e-25 2.95045296e-24 -6.84896612e-10] [ 1.74219455e-25 2.95045296e-24 -6.84896612e-10]] stress = [-5.01138329e-11 -5.01138329e-11 -7.70151016e-11 -4.32008891e-25 5.12232122e-26 1.83699742e-27] energy per atom = -28.768647091743603 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo', 'S', 'S'] representative atom coordinates = [[0. 0. 0.99989189] [0. 0. 0.74617118] [0. 0. 0.58693693]] spacegroup = 160 cell = [[3.1994, 0, 0], [-1.5997, 2.7707616768679, 0], [0, 0, 19.7043]] ========================================= Step Time Energy fmax BFGS: 0 15:20:41 -143.953708 29.319060 BFGS: 1 15:20:41 -152.038436 19.208682 BFGS: 2 15:20:41 -156.428156 15.358275 BFGS: 3 15:20:41 -159.209485 13.582383 BFGS: 4 15:20:41 -161.557828 12.603670 BFGS: 5 15:20:41 -163.730001 11.867953 BFGS: 6 15:20:41 -165.804029 10.661385 BFGS: 7 15:20:41 -167.790589 10.045298 BFGS: 8 15:20:41 -169.734401 9.438035 BFGS: 9 15:20:41 -171.665422 8.927467 BFGS: 10 15:20:41 -173.606716 8.483234 BFGS: 11 15:20:41 -175.583716 8.109428 BFGS: 12 15:20:41 -177.627101 7.810901 BFGS: 13 15:20:41 -179.491880 7.622551 BFGS: 14 15:20:41 -181.220906 7.511082 BFGS: 15 15:20:41 -182.893224 7.465366 BFGS: 16 15:20:41 -184.588041 7.476960 BFGS: 17 15:20:41 -186.297781 8.329479 BFGS: 18 15:20:41 -188.086268 9.646113 BFGS: 19 15:20:41 -190.010148 11.291416 BFGS: 20 15:20:41 -191.721255 13.131083 BFGS: 21 15:20:41 -193.186846 15.155990 BFGS: 22 15:20:41 -194.877437 17.445569 BFGS: 23 15:20:41 -196.399617 20.079767 BFGS: 24 15:20:41 -198.021038 22.914839 BFGS: 25 15:20:41 -199.718544 26.079305 BFGS: 26 15:20:41 -201.477165 29.217116 BFGS: 27 15:20:41 -203.272456 32.084962 BFGS: 28 15:20:41 -205.085237 34.242822 BFGS: 29 15:20:41 -206.923558 35.515322 BFGS: 30 15:20:41 -208.858227 35.958671 BFGS: 31 15:20:41 -211.028118 35.831742 BFGS: 32 15:20:41 -213.547915 35.341875 BFGS: 33 15:20:41 -216.436143 34.774186 BFGS: 34 15:20:41 -219.544398 34.323680 BFGS: 35 15:20:41 -222.577741 34.040589 BFGS: 36 15:20:42 -225.312580 33.771480 BFGS: 37 15:20:42 -227.703513 33.550429 BFGS: 38 15:20:42 -229.802637 33.282222 BFGS: 39 15:20:42 -231.676230 32.990247 BFGS: 40 15:20:42 -233.373373 32.670269 BFGS: 41 15:20:42 -234.933972 32.337262 BFGS: 42 15:20:42 -236.388198 32.047465 BFGS: 43 15:20:42 -237.751881 31.641028 BFGS: 44 15:20:42 -239.046363 31.200387 BFGS: 45 15:20:42 -240.283764 30.750667 BFGS: 46 15:20:42 -241.471612 30.234132 BFGS: 47 15:20:42 -242.619277 29.673225 BFGS: 48 15:20:42 -243.733965 29.094122 BFGS: 49 15:20:42 -244.818282 28.430806 BFGS: 50 15:20:42 -245.878834 27.707447 BFGS: 51 15:20:42 -246.918286 26.951401 BFGS: 52 15:20:42 -247.937712 26.077857 BFGS: 53 15:20:42 -248.937824 25.114385 BFGS: 54 15:20:42 -249.921393 24.155017 BFGS: 55 15:20:42 -250.881313 22.970068 BFGS: 56 15:20:42 -251.818274 21.675208 BFGS: 57 15:20:42 -252.724624 20.214290 BFGS: 58 15:20:42 -253.590752 18.508689 BFGS: 59 15:20:42 -254.404046 16.556011 BFGS: 60 15:20:42 -255.144930 14.361965 BFGS: 61 15:20:42 -255.789267 11.787771 BFGS: 62 15:20:42 -256.303696 8.829879 BFGS: 63 15:20:42 -256.652515 5.474022 BFGS: 64 15:20:42 -256.817547 4.004493 BFGS: 65 15:20:42 -256.875062 4.182569 BFGS: 66 15:20:42 -257.121360 4.517588 BFGS: 67 15:20:42 -257.372456 4.605581 BFGS: 68 15:20:42 -257.629423 4.490092 BFGS: 69 15:20:42 -257.884076 4.249502 BFGS: 70 15:20:42 -258.132671 3.866142 BFGS: 71 15:20:42 -258.368264 3.380028 BFGS: 72 15:20:42 -258.579418 3.107822 BFGS: 73 15:20:42 -258.754055 2.757703 BFGS: 74 15:20:42 -258.869580 1.951615 BFGS: 75 15:20:42 -258.912497 0.746047 BFGS: 76 15:20:42 -258.916920 0.195303 BFGS: 77 15:20:42 -258.917780 0.045014 BFGS: 78 15:20:43 -258.917822 0.010184 BFGS: 79 15:20:43 -258.917824 0.001094 BFGS: 80 15:20:43 -258.917824 0.000090 BFGS: 81 15:20:43 -258.917824 0.000025 BFGS: 82 15:20:43 -258.917824 0.000004 BFGS: 83 15:20:43 -258.917824 0.000001 BFGS: 84 15:20:43 -258.917824 0.000000 BFGS: 85 15:20:43 -258.917824 0.000000 BFGS: 86 15:20:43 -258.917824 0.000000 Minimization converged after 86 steps. Maximum force component: 2.1734150259325917e-09 eV/Angstrom Maximum stress component: 9.903091734904684e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Mo', 'Mo', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[7.50304501e-21 0.00000000e+00 1.37530049e-03] [6.66666667e-01 3.33333333e-01 3.34708634e-01] [3.33333333e-01 6.66666667e-01 6.68041967e-01] [1.76162156e-17 0.00000000e+00 8.00173272e-01] [6.66666667e-01 3.33333333e-01 1.33506605e-01] [3.33333333e-01 6.66666667e-01 4.66839938e-01] [2.86673833e-17 0.00000000e+00 5.31451428e-01] [6.66666667e-01 3.33333333e-01 8.64784761e-01] [3.33333333e-01 6.66666667e-01 1.98118095e-01]] cellpar = Cell([[3.119697143098576, 5.311946785154638e-17, -2.427320753559586e-16], [-1.5598485715492878, 2.701736978037105, -4.037904505872468e-15], [-2.520667349003122e-15, -3.918185770731597e-14, 12.785182821697713]]) forces = [[-1.99392566e-25 -3.09937185e-24 1.01133632e-09] [-1.99391472e-25 -3.09937185e-24 1.01133632e-09] [-1.99392566e-25 -3.09937185e-24 1.01133632e-09] [-2.29114081e-25 -3.56133620e-24 1.16207697e-09] [-2.29111893e-25 -3.56133620e-24 1.16207697e-09] [-2.29118456e-25 -3.56133620e-24 1.16207697e-09] [ 4.28500426e-25 6.66071338e-24 -2.17341503e-09] [ 4.28500426e-25 6.66071338e-24 -2.17341503e-09] [ 4.28502614e-25 6.66071338e-24 -2.17341503e-09]] stress = [ 8.50595266e-12 8.50595266e-12 -9.90309173e-11 -1.76029948e-25 7.99532142e-26 -8.71492275e-28] energy per atom = -28.76864709174382 =============================================== Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0