element(s): ['C', 'Fe'] AFLOW prototype label: A2B5_mC28_15_f_e2f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['11.8274', '0.4275665', '0.44659012', '81.5056', '0.41328487', '0.8837067', '0.70242178', '0.094352322', '0.9035336', '0.93194864', '0.4066338', '0.78565419', '0.39551601', '0.29387664'] Parameter values for parameter set 1: ['12.1357', '0.40989807', '0.43385219', '78.1354', '0.58118591', '0.6160505', '0.19947948', '0.90490285', '0.59809401', '0.43498172', '0.59873978', '0.71184084', '0.90265553', '0.69440332'] model name: Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.6162933 0.20242178 0.90564768] [0. 0.58671513 0.25 ] [0.5964664 0.43194864 0.5933662 ] [0.71434581 0.89551601 0.70612336]] spacegroup = 15 cell = [[11.8274, 0, 0], [0, 5.057, 0], [0.78021872203743, 0, 5.224058072589]] ========================================= Step Time Energy fmax BFGS: 0 16:38:45 -129.343302 3.049260 BFGS: 1 16:38:45 -129.844891 3.050849 BFGS: 2 16:38:45 -130.381960 3.051292 BFGS: 3 16:38:45 -130.882041 3.044901 BFGS: 4 16:38:45 -131.351987 3.033435 BFGS: 5 16:38:45 -131.794449 3.016153 BFGS: 6 16:38:45 -132.211249 2.992277 BFGS: 7 16:38:45 -132.603867 2.961507 BFGS: 8 16:38:45 -132.973718 2.924110 BFGS: 9 16:38:45 -133.322378 2.880871 BFGS: 10 16:38:45 -133.651668 2.832925 BFGS: 11 16:38:45 -133.963613 2.781529 BFGS: 12 16:38:45 -134.260301 2.727864 BFGS: 13 16:38:45 -134.543729 2.672904 BFGS: 14 16:38:45 -134.815687 2.617370 BFGS: 15 16:38:45 -135.077700 2.561748 BFGS: 16 16:38:45 -135.331020 2.506327 BFGS: 17 16:38:45 -135.576647 2.451251 BFGS: 18 16:38:45 -135.815479 2.403214 BFGS: 19 16:38:45 -136.048371 2.361021 BFGS: 20 16:38:45 -136.275478 2.318205 BFGS: 21 16:38:46 -136.497089 2.274773 BFGS: 22 16:38:46 -136.713443 2.230730 BFGS: 23 16:38:46 -136.924742 2.186082 BFGS: 24 16:38:46 -137.131153 2.140833 BFGS: 25 16:38:46 -137.332819 2.094986 BFGS: 26 16:38:46 -137.529856 2.048543 BFGS: 27 16:38:46 -137.722360 2.001503 BFGS: 28 16:38:46 -137.910408 1.953867 BFGS: 29 16:38:46 -138.094056 1.905632 BFGS: 30 16:38:46 -138.273346 1.856795 BFGS: 31 16:38:46 -138.448305 1.807354 BFGS: 32 16:38:46 -138.618945 1.757302 BFGS: 33 16:38:46 -138.785263 1.706633 BFGS: 34 16:38:46 -138.947245 1.655341 BFGS: 35 16:38:46 -139.104865 1.603418 BFGS: 36 16:38:46 -139.258085 1.550856 BFGS: 37 16:38:46 -139.406817 1.496612 BFGS: 38 16:38:46 -139.549501 1.437618 BFGS: 39 16:38:46 -139.684722 1.378246 BFGS: 40 16:38:46 -139.813050 1.318393 BFGS: 41 16:38:46 -139.934801 1.257985 BFGS: 42 16:38:46 -140.050157 1.196968 BFGS: 43 16:38:46 -140.159228 1.135306 BFGS: 44 16:38:46 -140.262079 1.072976 BFGS: 45 16:38:46 -140.358754 1.009963 BFGS: 46 16:38:46 -140.449280 0.946265 BFGS: 47 16:38:46 -140.533681 0.881887 BFGS: 48 16:38:46 -140.611978 0.816844 BFGS: 49 16:38:46 -140.684194 0.751162 BFGS: 50 16:38:46 -140.750358 0.684875 BFGS: 51 16:38:46 -140.810511 0.618032 BFGS: 52 16:38:46 -140.864707 0.550699 BFGS: 53 16:38:46 -140.913024 0.482961 BFGS: 54 16:38:46 -140.955570 0.454889 BFGS: 55 16:38:46 -140.992503 0.498345 BFGS: 56 16:38:47 -141.024052 0.538693 BFGS: 57 16:38:47 -141.050560 0.575138 BFGS: 58 16:38:47 -141.072572 0.606472 BFGS: 59 16:38:47 -141.090991 0.630701 BFGS: 60 16:38:48 -141.107422 0.644170 BFGS: 61 16:38:48 -141.122597 0.644284 BFGS: 62 16:38:48 -141.142910 0.605985 BFGS: 63 16:38:48 -141.166979 0.547117 BFGS: 64 16:38:48 -141.189558 0.483242 BFGS: 65 16:38:48 -141.209416 0.418351 BFGS: 66 16:38:49 -141.226322 0.354231 BFGS: 67 16:38:49 -141.240592 0.291627 BFGS: 68 16:38:49 -141.252751 0.230853 BFGS: 69 16:38:49 -141.263364 0.173594 BFGS: 70 16:38:49 -141.272965 0.167816 BFGS: 71 16:38:49 -141.282038 0.164613 BFGS: 72 16:38:49 -141.290996 0.161352 BFGS: 73 16:38:50 -141.300184 0.151317 BFGS: 74 16:38:50 -141.309839 0.130321 BFGS: 75 16:38:50 -141.318919 0.087392 BFGS: 76 16:38:50 -141.323178 0.056763 BFGS: 77 16:38:50 -141.324648 0.024609 BFGS: 78 16:38:50 -141.324959 0.021558 BFGS: 79 16:38:51 -141.325063 0.019442 BFGS: 80 16:38:51 -141.325226 0.019146 BFGS: 81 16:38:51 -141.325405 0.018735 BFGS: 82 16:38:51 -141.325534 0.017386 BFGS: 83 16:38:51 -141.325588 0.016104 BFGS: 84 16:38:51 -141.325614 0.015275 BFGS: 85 16:38:51 -141.325639 0.014413 BFGS: 86 16:38:51 -141.325675 0.013101 BFGS: 87 16:38:52 -141.325726 0.011019 BFGS: 88 16:38:52 -141.325787 0.012107 BFGS: 89 16:38:52 -141.325845 0.011632 BFGS: 90 16:38:52 -141.325886 0.008218 BFGS: 91 16:38:52 -141.325912 0.005464 BFGS: 92 16:38:53 -141.325934 0.005737 BFGS: 93 16:38:53 -141.325240 0.006159 BFGS: 94 16:38:53 -141.325967 0.004841 BFGS: 95 16:38:53 -141.325264 0.003818 BFGS: 96 16:38:53 -141.325270 0.002746 BFGS: 97 16:38:53 -141.325273 0.002352 BFGS: 98 16:38:53 -141.325274 0.001496 BFGS: 99 16:38:53 -141.325275 0.000875 BFGS: 100 16:38:54 -141.325275 0.000588 BFGS: 101 16:38:54 -141.325275 0.000603 BFGS: 102 16:38:54 -141.325275 0.000610 BFGS: 103 16:38:54 -141.325275 0.000615 BFGS: 104 16:38:54 -141.325275 0.000617 BFGS: 105 16:38:54 -141.325275 0.000610 BFGS: 106 16:38:54 -141.325276 0.000577 BFGS: 107 16:38:54 -141.325276 0.000536 BFGS: 108 16:38:54 -141.325276 0.000463 BFGS: 109 16:38:54 -141.325276 0.000333 BFGS: 110 16:38:55 -141.325276 0.000378 BFGS: 111 16:38:55 -141.325276 0.000371 BFGS: 112 16:38:55 -141.325276 0.000274 BFGS: 113 16:38:55 -141.325276 0.000130 BFGS: 114 16:38:55 -141.325276 0.000069 BFGS: 115 16:38:55 -141.325276 0.000062 BFGS: 116 16:38:55 -141.325276 0.000049 BFGS: 117 16:38:55 -141.325276 0.000024 BFGS: 118 16:38:55 -141.325276 0.000008 BFGS: 119 16:38:55 -141.325276 0.000002 BFGS: 120 16:38:55 -141.325276 0.000001 BFGS: 121 16:38:55 -141.325276 0.000000 BFGS: 122 16:38:55 -141.325276 0.000000 BFGS: 123 16:38:55 -141.325276 0.000000 BFGS: 124 16:38:56 -141.325276 0.000000 BFGS: 125 16:38:56 -141.325276 0.000000 BFGS: 126 16:38:56 -141.325276 0.000000 BFGS: 127 16:38:56 -141.325276 0.000000 BFGS: 128 16:38:56 -141.325276 0.000000 BFGS: 129 16:38:56 -141.325276 0.000000 BFGS: 130 16:38:56 -141.325276 0.000000 BFGS: 131 16:38:57 -141.325276 0.000000 BFGS: 132 16:38:57 -141.325276 0.000000 BFGS: 133 16:38:57 -141.325276 0.000000 BFGS: 134 16:38:57 -141.325276 0.000000 BFGS: 135 16:38:57 -141.325276 0.000000 BFGS: 136 16:38:57 -141.325276 0.000000 BFGS: 137 16:38:57 -141.325276 0.000000 BFGS: 138 16:38:58 -141.325276 0.000000 BFGS: 139 16:38:58 -141.325276 0.000000 BFGS: 140 16:38:58 -141.325276 0.000000 Minimization converged after 140 steps. Maximum force component: 8.431211674536652e-09 eV/Angstrom Maximum stress component: 4.788312799693374e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[6.21713460e-01 1.90691262e-01 9.22138440e-01] [3.78286540e-01 1.90691262e-01 5.77861560e-01] [1.21713460e-01 6.90691262e-01 9.22138440e-01] [8.78286540e-01 6.90691262e-01 5.77861560e-01] [3.78286540e-01 8.09308738e-01 7.78615596e-02] [6.21713460e-01 8.09308738e-01 4.22138440e-01] [8.78286540e-01 3.09308738e-01 7.78615596e-02] [1.21713460e-01 3.09308738e-01 4.22138440e-01] [7.93924069e-17 5.66223383e-01 2.50000000e-01] [5.00000000e-01 6.62233830e-02 2.50000000e-01] [6.73625376e-17 4.33776617e-01 7.50000000e-01] [5.00000000e-01 9.33776617e-01 7.50000000e-01] [5.99028566e-01 4.20766020e-01 5.92181947e-01] [4.00971434e-01 4.20766020e-01 9.07818053e-01] [9.90285659e-02 9.20766020e-01 5.92181947e-01] [9.00971434e-01 9.20766020e-01 9.07818053e-01] [4.00971434e-01 5.79233980e-01 4.07818053e-01] [5.99028566e-01 5.79233980e-01 9.21819467e-02] [9.00971434e-01 7.92339804e-02 4.07818053e-01] [9.90285659e-02 7.92339804e-02 9.21819467e-02] [7.15075043e-01 9.02085634e-01 7.04634765e-01] [2.84924957e-01 9.02085634e-01 7.95365235e-01] [2.15075043e-01 4.02085634e-01 7.04634765e-01] [7.84924957e-01 4.02085634e-01 7.95365235e-01] [2.84924957e-01 9.79143664e-02 2.95365235e-01] [7.15075043e-01 9.79143664e-02 2.04634765e-01] [7.84924957e-01 5.97914366e-01 2.95365235e-01] [2.15075043e-01 5.97914366e-01 2.04634765e-01]] cellpar = Cell([[11.538060161317222, -3.49631575779338e-19, -0.030649422964117046], [-1.7726588892416334e-19, 4.474024407306007, 1.802473335423749e-17], [0.7475260858067302, 1.8384278901535384e-17, 4.735031204082153]]) forces = [[-5.42816271e-09 4.20670719e-09 3.70487414e-10] [ 5.42816271e-09 4.20670719e-09 -3.70487414e-10] [-5.42816271e-09 4.20670719e-09 3.70487414e-10] [ 5.42816271e-09 4.20670719e-09 -3.70487414e-10] [ 5.42816271e-09 -4.20670719e-09 -3.70487414e-10] [-5.42816271e-09 -4.20670719e-09 3.70487414e-10] [ 5.42816271e-09 -4.20670719e-09 -3.70487414e-10] [-5.42816271e-09 -4.20670719e-09 3.70487414e-10] [ 3.26189641e-28 -8.23271992e-09 -3.31675842e-26] [ 3.26115929e-28 -8.23271992e-09 -3.31680511e-26] [-3.26189641e-28 8.23271992e-09 3.31675842e-26] [-3.26115929e-28 8.23271992e-09 3.31680511e-26] [ 4.06502765e-09 -3.65362709e-09 -1.68395163e-09] [-4.06502765e-09 -3.65362709e-09 1.68395163e-09] [ 4.06502765e-09 -3.65362709e-09 -1.68395163e-09] [-4.06502765e-09 -3.65362709e-09 1.68395163e-09] [-4.06502765e-09 3.65362709e-09 1.68395163e-09] [ 4.06502765e-09 3.65362709e-09 -1.68395163e-09] [-4.06502765e-09 3.65362709e-09 1.68395163e-09] [ 4.06502765e-09 3.65362709e-09 -1.68395163e-09] [-8.43121167e-09 2.19442202e-10 2.28976146e-09] [ 8.43121167e-09 2.19442202e-10 -2.28976146e-09] [-8.43121167e-09 2.19442202e-10 2.28976146e-09] [ 8.43121167e-09 2.19442202e-10 -2.28976146e-09] [ 8.43121167e-09 -2.19442202e-10 -2.28976146e-09] [-8.43121167e-09 -2.19442202e-10 2.28976146e-09] [ 8.43121167e-09 -2.19442202e-10 -2.28976146e-09] [-8.43121167e-09 -2.19442202e-10 2.28976146e-09]] stress = [-2.29236426e-11 4.78831280e-11 -9.79302551e-12 1.19253791e-30 2.96348765e-11 -1.18041590e-30] energy per atom = -5.047331288295302 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.8839495 0.69947948 0.09509715] [0. 0.41881409 0.25 ] [0.90190599 0.93498172 0.40126022] [0.78815916 0.40265553 0.30559668]] spacegroup = 15 cell = [[12.1357, 0, 0], [0, 4.9744, 0], [1.0825023363998, 0, 5.1526174612219]] ========================================= Step Time Energy fmax BFGS: 0 16:39:08 -130.331560 2.952515 BFGS: 1 16:39:08 -130.786654 2.939886 BFGS: 2 16:39:08 -131.290859 2.912487 BFGS: 3 16:39:08 -131.761104 2.873249 BFGS: 4 16:39:09 -132.199923 2.824512 BFGS: 5 16:39:09 -132.610168 2.769017 BFGS: 6 16:39:09 -132.995072 2.709355 BFGS: 7 16:39:09 -133.357973 2.647591 BFGS: 8 16:39:10 -133.701990 2.585152 BFGS: 9 16:39:10 -134.029833 2.522888 BFGS: 10 16:39:10 -134.344523 2.479661 BFGS: 11 16:39:10 -134.647521 2.438030 BFGS: 12 16:39:10 -134.939743 2.395085 BFGS: 13 16:39:10 -135.222075 2.350886 BFGS: 14 16:39:10 -135.495230 2.305485 BFGS: 15 16:39:10 -135.759788 2.258930 BFGS: 16 16:39:10 -136.016290 2.213991 BFGS: 17 16:39:11 -136.265331 2.169154 BFGS: 18 16:39:11 -136.507370 2.123561 BFGS: 19 16:39:11 -136.742796 2.077226 BFGS: 20 16:39:11 -136.971937 2.030157 BFGS: 21 16:39:11 -137.195067 1.982363 BFGS: 22 16:39:11 -137.412417 1.933848 BFGS: 23 16:39:11 -137.624173 1.884614 BFGS: 24 16:39:11 -137.830483 1.834662 BFGS: 25 16:39:11 -138.031464 1.783988 BFGS: 26 16:39:11 -138.227199 1.732589 BFGS: 27 16:39:11 -138.417746 1.680461 BFGS: 28 16:39:11 -138.603135 1.627595 BFGS: 29 16:39:11 -138.783372 1.573983 BFGS: 30 16:39:12 -138.958444 1.519616 BFGS: 31 16:39:12 -139.128314 1.464484 BFGS: 32 16:39:12 -139.292931 1.408575 BFGS: 33 16:39:12 -139.452224 1.351877 BFGS: 34 16:39:12 -139.606107 1.294378 BFGS: 35 16:39:12 -139.754479 1.236065 BFGS: 36 16:39:12 -139.897228 1.176926 BFGS: 37 16:39:12 -140.034229 1.116947 BFGS: 38 16:39:12 -140.165343 1.056116 BFGS: 39 16:39:13 -140.290426 0.994422 BFGS: 40 16:39:13 -140.409322 0.931854 BFGS: 41 16:39:13 -140.521868 0.868396 BFGS: 42 16:39:13 -140.625901 0.796996 BFGS: 43 16:39:14 -140.718550 0.725125 BFGS: 44 16:39:14 -140.801104 0.652689 BFGS: 45 16:39:14 -140.874220 0.579631 BFGS: 46 16:39:14 -140.936785 0.505486 BFGS: 47 16:39:14 -140.991598 0.430300 BFGS: 48 16:39:14 -141.037706 0.355054 BFGS: 49 16:39:15 -141.075486 0.322154 BFGS: 50 16:39:15 -141.105400 0.372139 BFGS: 51 16:39:15 -141.128175 0.421267 BFGS: 52 16:39:15 -141.145187 0.464238 BFGS: 53 16:39:15 -141.159601 0.491473 BFGS: 54 16:39:15 -141.174368 0.480040 BFGS: 55 16:39:15 -141.198694 0.413617 BFGS: 56 16:39:15 -141.219681 0.344515 BFGS: 57 16:39:15 -141.235541 0.275866 BFGS: 58 16:39:16 -141.246813 0.211927 BFGS: 59 16:39:16 -141.256364 0.163411 BFGS: 60 16:39:16 -141.265443 0.167040 BFGS: 61 16:39:16 -141.277407 0.152497 BFGS: 62 16:39:16 -141.290864 0.128356 BFGS: 63 16:39:16 -141.300297 0.124736 BFGS: 64 16:39:16 -141.307627 0.122285 BFGS: 65 16:39:16 -141.313796 0.097666 BFGS: 66 16:39:16 -141.318712 0.074356 BFGS: 67 16:39:17 -141.321188 0.055301 BFGS: 68 16:39:17 -141.322946 0.046833 BFGS: 69 16:39:17 -141.323617 0.045082 BFGS: 70 16:39:17 -141.324165 0.044758 BFGS: 71 16:39:17 -141.324472 0.036929 BFGS: 72 16:39:17 -141.323896 0.030155 BFGS: 73 16:39:18 -141.323985 0.026749 BFGS: 74 16:39:18 -141.324088 0.024803 BFGS: 75 16:39:18 -141.324210 0.024172 BFGS: 76 16:39:18 -141.324356 0.024384 BFGS: 77 16:39:18 -141.324521 0.024301 BFGS: 78 16:39:19 -141.324687 0.022017 BFGS: 79 16:39:19 -141.324829 0.016794 BFGS: 80 16:39:19 -141.324949 0.015500 BFGS: 81 16:39:19 -141.325061 0.016169 BFGS: 82 16:39:20 -141.325160 0.011077 BFGS: 83 16:39:20 -141.325222 0.008933 BFGS: 84 16:39:20 -141.325248 0.006448 BFGS: 85 16:39:20 -141.325257 0.003635 BFGS: 86 16:39:20 -141.325261 0.002767 BFGS: 87 16:39:20 -141.325264 0.002467 BFGS: 88 16:39:21 -141.325266 0.002641 BFGS: 89 16:39:21 -141.325267 0.002810 BFGS: 90 16:39:21 -141.325268 0.002707 BFGS: 91 16:39:21 -141.325268 0.002426 BFGS: 92 16:39:21 -141.325269 0.002278 BFGS: 93 16:39:21 -141.325270 0.002323 BFGS: 94 16:39:21 -141.325272 0.002124 BFGS: 95 16:39:21 -141.325273 0.001614 BFGS: 96 16:39:21 -141.325274 0.001162 BFGS: 97 16:39:22 -141.325274 0.001127 BFGS: 98 16:39:22 -141.325275 0.000916 BFGS: 99 16:39:22 -141.325276 0.000904 BFGS: 100 16:39:22 -141.325276 0.000722 BFGS: 101 16:39:22 -141.325276 0.000382 BFGS: 102 16:39:22 -141.325276 0.000141 BFGS: 103 16:39:22 -141.325276 0.000048 BFGS: 104 16:39:22 -141.325276 0.000035 BFGS: 105 16:39:22 -141.325276 0.000026 BFGS: 106 16:39:22 -141.325276 0.000016 BFGS: 107 16:39:22 -141.325276 0.000006 BFGS: 108 16:39:22 -141.325276 0.000002 BFGS: 109 16:39:22 -141.325276 0.000000 BFGS: 110 16:39:22 -141.325276 0.000000 BFGS: 111 16:39:22 -141.325276 0.000000 Minimization converged after 111 steps. Maximum force component: 5.541207229515499e-09 eV/Angstrom Maximum stress component: 1.097158314507308e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.87828654 0.69069126 0.07786156] [0.12171346 0.69069126 0.42213844] [0.37828654 0.19069126 0.07786156] [0.62171346 0.19069126 0.42213844] [0.12171346 0.30930874 0.92213844] [0.87828654 0.30930874 0.57786156] [0.62171346 0.80930874 0.92213844] [0.37828654 0.80930874 0.57786156] [1. 0.43377662 0.25 ] [0.5 0.93377662 0.25 ] [1. 0.56622338 0.75 ] [0.5 0.06622338 0.75 ] [0.90097143 0.92076602 0.40781805] [0.09902857 0.92076602 0.09218195] [0.40097143 0.42076602 0.40781805] [0.59902857 0.42076602 0.09218195] [0.09902857 0.07923398 0.59218195] [0.90097143 0.07923398 0.90781805] [0.59902857 0.57923398 0.59218195] [0.40097143 0.57923398 0.90781805] [0.78492496 0.40208563 0.29536523] [0.21507504 0.40208563 0.20463477] [0.28492496 0.90208563 0.29536523] [0.71507504 0.90208563 0.20463477] [0.21507504 0.59791437 0.70463477] [0.78492496 0.59791437 0.79536523] [0.71507504 0.09791437 0.70463477] [0.28492496 0.09791437 0.79536523]] cellpar = Cell([[11.532742894960704, -1.0522521311791076e-19, -0.35158641966210974], [-2.0417747412435028e-19, 4.474024407326847, 1.4861912816435788e-17], [0.8789489892071263, 1.534728763319412e-17, 4.712405375920486]]) forces = [[ 1.37341049e-09 1.85756492e-09 -1.99360360e-09] [-1.37341049e-09 1.85756492e-09 1.99360360e-09] [ 1.37341049e-09 1.85756492e-09 -1.99360360e-09] [-1.37341049e-09 1.85756492e-09 1.99360360e-09] [-1.37341049e-09 -1.85756492e-09 1.99360360e-09] [ 1.37341049e-09 -1.85756492e-09 -1.99360360e-09] [-1.37341049e-09 -1.85756492e-09 1.99360360e-09] [ 1.37341049e-09 -1.85756492e-09 -1.99360360e-09] [ 3.58051173e-29 -8.09496262e-10 -2.68896784e-27] [ 3.63737254e-29 -8.09496262e-10 -2.68898518e-27] [-3.69423336e-29 8.09496262e-10 2.68900251e-27] [-3.69423336e-29 8.09496262e-10 2.68900251e-27] [-1.53398030e-09 3.00890266e-09 1.44739540e-09] [ 1.53398030e-09 3.00890266e-09 -1.44739540e-09] [-1.53398030e-09 3.00890266e-09 1.44739540e-09] [ 1.53398030e-09 3.00890266e-09 -1.44739540e-09] [ 1.53398030e-09 -3.00890266e-09 -1.44739540e-09] [-1.53398030e-09 -3.00890266e-09 1.44739540e-09] [ 1.53398030e-09 -3.00890266e-09 -1.44739540e-09] [-1.53398030e-09 -3.00890266e-09 1.44739540e-09] [-5.54120723e-09 -1.78166943e-09 2.89979651e-09] [ 5.54120723e-09 -1.78166943e-09 -2.89979651e-09] [-5.54120723e-09 -1.78166943e-09 2.89979651e-09] [ 5.54120723e-09 -1.78166943e-09 -2.89979651e-09] [ 5.54120723e-09 1.78166943e-09 -2.89979651e-09] [-5.54120723e-09 1.78166943e-09 2.89979651e-09] [ 5.54120723e-09 1.78166943e-09 -2.89979651e-09] [-5.54120723e-09 1.78166943e-09 2.89979651e-09]] stress = [ 8.67180054e-11 1.09715831e-10 9.37288636e-11 9.71254846e-27 -2.42091806e-11 2.93353377e-28] energy per atom = -5.047331288295308 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0