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 13:27:19 -142.510278 28.5089 BFGS: 1 13:27:19 -150.414131 18.3720 BFGS: 2 13:27:19 -154.597084 14.4656 BFGS: 3 13:27:19 -157.207238 12.6711 BFGS: 4 13:27:19 -159.386761 11.5829 BFGS: 5 13:27:19 -161.367939 10.9700 BFGS: 6 13:27:19 -163.252533 9.6425 BFGS: 7 13:27:19 -165.027455 8.9605 BFGS: 8 13:27:19 -166.728393 8.2975 BFGS: 9 13:27:19 -168.372483 7.7662 BFGS: 10 13:27:19 -169.976130 7.4882 BFGS: 11 13:27:19 -171.552073 7.0324 BFGS: 12 13:27:19 -173.117403 6.4333 BFGS: 13 13:27:19 -174.695221 6.0978 BFGS: 14 13:27:19 -176.044668 5.8795 BFGS: 15 13:27:19 -177.224017 5.7575 BFGS: 16 13:27:19 -178.312694 5.6866 BFGS: 17 13:27:19 -179.364919 5.6722 BFGS: 18 13:27:19 -180.399795 5.7040 BFGS: 19 13:27:19 -181.439623 6.4642 BFGS: 20 13:27:19 -182.481384 7.2363 BFGS: 21 13:27:19 -183.527344 8.0470 BFGS: 22 13:27:19 -184.581324 8.8660 BFGS: 23 13:27:19 -185.643613 9.7190 BFGS: 24 13:27:19 -186.716173 10.6124 BFGS: 25 13:27:19 -187.800935 11.5528 BFGS: 26 13:27:20 -188.899730 12.5462 BFGS: 27 13:27:20 -190.014146 13.5983 BFGS: 28 13:27:20 -191.146653 14.7248 BFGS: 29 13:27:20 -192.302577 15.9732 BFGS: 30 13:27:20 -193.478766 17.2986 BFGS: 31 13:27:20 -194.670361 18.6128 BFGS: 32 13:27:20 -195.873082 19.9808 BFGS: 33 13:27:20 -197.079347 21.7260 BFGS: 34 13:27:20 -198.279712 24.5882 BFGS: 35 13:27:20 -199.454957 27.7563 BFGS: 36 13:27:20 -200.580181 31.2545 BFGS: 37 13:27:20 -201.621203 35.0998 BFGS: 38 13:27:20 -202.513751 39.4868 BFGS: 39 13:27:20 -203.181495 44.5681 BFGS: 40 13:27:20 -203.551315 46.6307 BFGS: 41 13:27:20 -204.019341 45.7878 BFGS: 42 13:27:20 -204.474405 41.7399 BFGS: 43 13:27:20 -204.657479 37.9665 BFGS: 44 13:27:20 -204.708824 37.0938 BFGS: 45 13:27:20 -204.754766 37.5517 BFGS: 46 13:27:20 -204.779620 37.6963 BFGS: 47 13:27:20 -204.910076 38.1366 BFGS: 48 13:27:20 -205.175270 38.5726 BFGS: 49 13:27:21 -205.891784 39.0052 BFGS: 50 13:27:21 -207.531843 38.8298 BFGS: 51 13:27:21 -210.160951 37.2350 BFGS: 52 13:27:21 -212.180429 35.5129 BFGS: 53 13:27:21 -213.884725 33.9844 BFGS: 54 13:27:21 -215.500626 32.6832 BFGS: 55 13:27:21 -217.111963 31.6033 BFGS: 56 13:27:21 -218.746893 30.7032 BFGS: 57 13:27:21 -220.417406 29.9243 BFGS: 58 13:27:21 -222.125291 29.2327 BFGS: 59 13:27:21 -223.865809 28.5925 BFGS: 60 13:27:21 -225.633748 27.9739 BFGS: 61 13:27:21 -227.424609 27.4582 BFGS: 62 13:27:21 -229.230419 26.8447 BFGS: 63 13:27:21 -231.046464 26.1635 BFGS: 64 13:27:21 -232.867517 25.4902 BFGS: 65 13:27:21 -234.683455 24.6999 BFGS: 66 13:27:21 -236.480020 23.8295 BFGS: 67 13:27:21 -238.244877 22.8743 BFGS: 68 13:27:21 -239.966272 21.8468 BFGS: 69 13:27:21 -241.633361 20.7404 BFGS: 70 13:27:21 -243.231097 19.5504 BFGS: 71 13:27:21 -244.748224 18.2717 BFGS: 72 13:27:22 -246.175283 16.8802 BFGS: 73 13:27:22 -247.508458 15.4486 BFGS: 74 13:27:22 -248.743222 13.9942 BFGS: 75 13:27:22 -249.880440 12.6661 BFGS: 76 13:27:22 -250.915895 11.2428 BFGS: 77 13:27:22 -251.858020 9.8790 BFGS: 78 13:27:22 -252.711405 8.6579 BFGS: 79 13:27:22 -253.479766 7.4844 BFGS: 80 13:27:22 -254.172702 6.4137 BFGS: 81 13:27:22 -254.797474 5.5385 BFGS: 82 13:27:22 -255.358183 4.7098 BFGS: 83 13:27:22 -255.865332 3.9958 BFGS: 84 13:27:22 -256.323420 3.4746 BFGS: 85 13:27:22 -256.738943 3.0697 BFGS: 86 13:27:22 -257.112594 2.7138 BFGS: 87 13:27:22 -257.448593 2.6232 BFGS: 88 13:27:22 -257.749791 2.7250 BFGS: 89 13:27:22 -258.019163 2.7952 BFGS: 90 13:27:22 -258.255490 2.8501 BFGS: 91 13:27:23 -258.459803 2.8707 BFGS: 92 13:27:23 -258.628596 2.8411 BFGS: 93 13:27:23 -258.758135 2.6909 BFGS: 94 13:27:23 -258.846093 2.2411 BFGS: 95 13:27:23 -258.884376 1.5001 BFGS: 96 13:27:23 -258.908478 0.5880 BFGS: 97 13:27:23 -258.916022 0.3766 BFGS: 98 13:27:23 -258.917646 0.1522 BFGS: 99 13:27:23 -258.917818 0.0227 BFGS: 100 13:27:23 -258.917824 0.0015 BFGS: 101 13:27:23 -258.917824 0.0003 BFGS: 102 13:27:23 -258.917824 0.0001 BFGS: 103 13:27:23 -258.917824 0.0000 BFGS: 104 13:27:23 -258.917824 0.0000 BFGS: 105 13:27:23 -258.917824 0.0000 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 13:27:25 -140.899508 28.2192 BFGS: 1 13:27:25 -148.770467 18.0023 BFGS: 2 13:27:25 -152.884081 14.0328 BFGS: 3 13:27:25 -155.413788 12.1884 BFGS: 4 13:27:25 -157.505880 11.0567 BFGS: 5 13:27:25 -159.389463 10.4017 BFGS: 6 13:27:25 -161.170296 9.2995 BFGS: 7 13:27:25 -162.839912 8.3322 BFGS: 8 13:27:25 -164.418295 7.7578 BFGS: 9 13:27:25 -165.918875 7.5895 BFGS: 10 13:27:25 -167.348813 7.2685 BFGS: 11 13:27:25 -168.715801 6.8218 BFGS: 12 13:27:25 -170.021352 6.2047 BFGS: 13 13:27:25 -171.277110 5.4003 BFGS: 14 13:27:25 -172.493707 4.8461 BFGS: 15 13:27:25 -173.537683 4.5557 BFGS: 16 13:27:25 -174.386327 4.3660 BFGS: 17 13:27:25 -175.126116 4.2605 BFGS: 18 13:27:25 -175.809433 4.2251 BFGS: 19 13:27:25 -176.469074 4.2730 BFGS: 20 13:27:26 -177.119632 4.8648 BFGS: 21 13:27:26 -177.737983 5.3341 BFGS: 22 13:27:26 -178.361747 5.7704 BFGS: 23 13:27:26 -179.009248 6.2026 BFGS: 24 13:27:26 -179.690238 6.7123 BFGS: 25 13:27:26 -180.407642 7.1684 BFGS: 26 13:27:26 -181.164198 7.6428 BFGS: 27 13:27:26 -181.962823 8.1374 BFGS: 28 13:27:26 -182.806437 8.6539 BFGS: 29 13:27:26 -183.698436 9.2137 BFGS: 30 13:27:26 -184.643159 9.7792 BFGS: 31 13:27:26 -185.641939 10.3693 BFGS: 32 13:27:26 -186.698665 10.9860 BFGS: 33 13:27:26 -187.817121 11.6301 BFGS: 34 13:27:26 -189.001149 12.3022 BFGS: 35 13:27:26 -190.254675 13.0027 BFGS: 36 13:27:26 -191.581685 13.7315 BFGS: 37 13:27:26 -192.986601 14.5343 BFGS: 38 13:27:27 -194.472921 15.3152 BFGS: 39 13:27:27 -196.044669 16.1216 BFGS: 40 13:27:27 -197.707035 17.0298 BFGS: 41 13:27:27 -199.462496 17.8768 BFGS: 42 13:27:27 -201.312140 18.7383 BFGS: 43 13:27:27 -203.257982 19.6141 BFGS: 44 13:27:27 -205.301808 20.5046 BFGS: 45 13:27:27 -207.442139 21.3689 BFGS: 46 13:27:27 -209.673585 22.2618 BFGS: 47 13:27:27 -211.995026 23.0742 BFGS: 48 13:27:27 -214.392573 23.8380 BFGS: 49 13:27:27 -216.856390 24.5375 BFGS: 50 13:27:27 -219.371401 25.1542 BFGS: 51 13:27:27 -221.919637 25.7107 BFGS: 52 13:27:27 -224.476076 26.1021 BFGS: 53 13:27:28 -227.012690 26.3818 BFGS: 54 13:27:28 -230.013873 26.8858 BFGS: 55 13:27:28 -232.063312 26.4706 BFGS: 56 13:27:28 -234.353543 26.1843 BFGS: 57 13:27:28 -236.439613 25.6869 BFGS: 58 13:27:28 -238.420083 24.9752 BFGS: 59 13:27:28 -240.281318 24.1760 BFGS: 60 13:27:28 -242.022004 23.2301 BFGS: 61 13:27:28 -243.645422 22.1558 BFGS: 62 13:27:28 -245.153447 20.9471 BFGS: 63 13:27:28 -246.553052 19.6517 BFGS: 64 13:27:28 -247.844833 18.2840 BFGS: 65 13:27:28 -249.035373 16.9011 BFGS: 66 13:27:28 -250.127407 15.4945 BFGS: 67 13:27:28 -251.127278 14.0576 BFGS: 68 13:27:28 -252.040285 12.5516 BFGS: 69 13:27:28 -252.869079 11.0539 BFGS: 70 13:27:28 -253.619051 9.6308 BFGS: 71 13:27:28 -254.297116 8.2000 BFGS: 72 13:27:28 -254.907075 6.8289 BFGS: 73 13:27:28 -255.455534 5.5966 BFGS: 74 13:27:29 -255.952747 4.3819 BFGS: 75 13:27:29 -256.397106 3.2835 BFGS: 76 13:27:29 -256.803192 3.0064 BFGS: 77 13:27:29 -257.166616 2.8422 BFGS: 78 13:27:29 -257.495944 2.6616 BFGS: 79 13:27:29 -257.792390 2.4979 BFGS: 80 13:27:29 -258.058551 2.3337 BFGS: 81 13:27:29 -258.295188 2.2046 BFGS: 82 13:27:29 -258.499407 2.0940 BFGS: 83 13:27:29 -258.670488 2.5054 BFGS: 84 13:27:29 -258.800193 2.8406 BFGS: 85 13:27:29 -258.882926 2.5615 BFGS: 86 13:27:29 -258.906487 1.5458 BFGS: 87 13:27:29 -258.916100 0.4025 BFGS: 88 13:27:29 -258.917490 0.1373 BFGS: 89 13:27:29 -258.917811 0.0283 BFGS: 90 13:27:29 -258.917824 0.0066 BFGS: 91 13:27:29 -258.917824 0.0004 BFGS: 92 13:27:29 -258.917824 0.0000 BFGS: 93 13:27:29 -258.917824 0.0000 BFGS: 94 13:27:29 -258.917824 0.0000 BFGS: 95 13:27:29 -258.917824 0.0000 BFGS: 96 13:27:30 -258.917824 0.0000 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 13:27:31 -143.953708 29.3191 BFGS: 1 13:27:31 -152.038436 19.2087 BFGS: 2 13:27:31 -156.428156 15.3583 BFGS: 3 13:27:31 -159.209485 13.5824 BFGS: 4 13:27:31 -161.557828 12.6037 BFGS: 5 13:27:31 -163.730001 11.8680 BFGS: 6 13:27:31 -165.804029 10.6614 BFGS: 7 13:27:31 -167.790589 10.0453 BFGS: 8 13:27:31 -169.734401 9.4380 BFGS: 9 13:27:31 -171.665422 8.9275 BFGS: 10 13:27:31 -173.606716 8.4832 BFGS: 11 13:27:31 -175.583716 8.1094 BFGS: 12 13:27:31 -177.627101 7.8109 BFGS: 13 13:27:31 -179.491880 7.6226 BFGS: 14 13:27:31 -181.220906 7.5111 BFGS: 15 13:27:31 -182.893224 7.4654 BFGS: 16 13:27:31 -184.588041 7.4770 BFGS: 17 13:27:31 -186.297781 8.3295 BFGS: 18 13:27:31 -188.086268 9.6461 BFGS: 19 13:27:31 -190.010148 11.2914 BFGS: 20 13:27:31 -191.721255 13.1311 BFGS: 21 13:27:31 -193.186846 15.1560 BFGS: 22 13:27:31 -194.877437 17.4456 BFGS: 23 13:27:31 -196.399617 20.0798 BFGS: 24 13:27:31 -198.021038 22.9148 BFGS: 25 13:27:32 -199.718544 26.0793 BFGS: 26 13:27:32 -201.477165 29.2171 BFGS: 27 13:27:32 -203.272456 32.0850 BFGS: 28 13:27:32 -205.085237 34.2428 BFGS: 29 13:27:32 -206.923558 35.5153 BFGS: 30 13:27:32 -208.858227 35.9587 BFGS: 31 13:27:32 -211.028118 35.8317 BFGS: 32 13:27:32 -213.547915 35.3419 BFGS: 33 13:27:32 -216.436143 34.7742 BFGS: 34 13:27:32 -219.544398 34.3237 BFGS: 35 13:27:33 -222.577741 34.0406 BFGS: 36 13:27:33 -225.312580 33.7715 BFGS: 37 13:27:33 -227.703513 33.5504 BFGS: 38 13:27:33 -229.802637 33.2822 BFGS: 39 13:27:33 -231.676230 32.9902 BFGS: 40 13:27:33 -233.373373 32.6703 BFGS: 41 13:27:33 -234.933972 32.3373 BFGS: 42 13:27:33 -236.388198 32.0475 BFGS: 43 13:27:33 -237.751881 31.6410 BFGS: 44 13:27:33 -239.046363 31.2004 BFGS: 45 13:27:33 -240.283764 30.7507 BFGS: 46 13:27:33 -241.471612 30.2341 BFGS: 47 13:27:33 -242.619277 29.6732 BFGS: 48 13:27:33 -243.733965 29.0941 BFGS: 49 13:27:33 -244.818282 28.4308 BFGS: 50 13:27:34 -245.878834 27.7074 BFGS: 51 13:27:34 -246.918286 26.9514 BFGS: 52 13:27:34 -247.937712 26.0779 BFGS: 53 13:27:34 -248.937824 25.1144 BFGS: 54 13:27:34 -249.921393 24.1550 BFGS: 55 13:27:34 -250.881313 22.9701 BFGS: 56 13:27:34 -251.818274 21.6752 BFGS: 57 13:27:34 -252.724624 20.2143 BFGS: 58 13:27:34 -253.590752 18.5087 BFGS: 59 13:27:34 -254.404046 16.5560 BFGS: 60 13:27:34 -255.144930 14.3620 BFGS: 61 13:27:34 -255.789267 11.7878 BFGS: 62 13:27:34 -256.303696 8.8299 BFGS: 63 13:27:34 -256.652515 5.4740 BFGS: 64 13:27:34 -256.817547 4.0045 BFGS: 65 13:27:35 -256.875062 4.1826 BFGS: 66 13:27:35 -257.121360 4.5176 BFGS: 67 13:27:35 -257.372456 4.6056 BFGS: 68 13:27:35 -257.629423 4.4901 BFGS: 69 13:27:35 -257.884076 4.2495 BFGS: 70 13:27:35 -258.132671 3.8661 BFGS: 71 13:27:35 -258.368264 3.3800 BFGS: 72 13:27:35 -258.579418 3.1078 BFGS: 73 13:27:35 -258.754055 2.7577 BFGS: 74 13:27:35 -258.869580 1.9516 BFGS: 75 13:27:35 -258.912497 0.7460 BFGS: 76 13:27:35 -258.916920 0.1953 BFGS: 77 13:27:35 -258.917780 0.0450 BFGS: 78 13:27:35 -258.917822 0.0102 BFGS: 79 13:27:36 -258.917824 0.0011 BFGS: 80 13:27:36 -258.917824 0.0001 BFGS: 81 13:27:36 -258.917824 0.0000 BFGS: 82 13:27:36 -258.917824 0.0000 BFGS: 83 13:27:36 -258.917824 0.0000 BFGS: 84 13:27:36 -258.917824 0.0000 BFGS: 85 13:27:36 -258.917824 0.0000 BFGS: 86 13:27:36 -258.917824 0.0000 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