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 15:26:21 -129.343302 3.0493 BFGS: 1 15:26:21 -129.844891 3.0508 BFGS: 2 15:26:21 -130.381960 3.0513 BFGS: 3 15:26:21 -130.882041 3.0449 BFGS: 4 15:26:21 -131.351987 3.0334 BFGS: 5 15:26:21 -131.794449 3.0162 BFGS: 6 15:26:21 -132.211249 2.9923 BFGS: 7 15:26:21 -132.603867 2.9615 BFGS: 8 15:26:21 -132.973718 2.9241 BFGS: 9 15:26:21 -133.322378 2.8809 BFGS: 10 15:26:21 -133.651668 2.8329 BFGS: 11 15:26:21 -133.963613 2.7815 BFGS: 12 15:26:21 -134.260301 2.7279 BFGS: 13 15:26:21 -134.543729 2.6729 BFGS: 14 15:26:21 -134.815687 2.6174 BFGS: 15 15:26:21 -135.077700 2.5617 BFGS: 16 15:26:21 -135.331020 2.5063 BFGS: 17 15:26:21 -135.576647 2.4513 BFGS: 18 15:26:21 -135.815479 2.4032 BFGS: 19 15:26:21 -136.048371 2.3610 BFGS: 20 15:26:21 -136.275478 2.3182 BFGS: 21 15:26:21 -136.497089 2.2748 BFGS: 22 15:26:21 -136.713443 2.2307 BFGS: 23 15:26:21 -136.924742 2.1861 BFGS: 24 15:26:21 -137.131153 2.1408 BFGS: 25 15:26:21 -137.332819 2.0950 BFGS: 26 15:26:21 -137.529856 2.0485 BFGS: 27 15:26:21 -137.722360 2.0015 BFGS: 28 15:26:21 -137.910408 1.9539 BFGS: 29 15:26:21 -138.094056 1.9056 BFGS: 30 15:26:21 -138.273346 1.8568 BFGS: 31 15:26:21 -138.448305 1.8074 BFGS: 32 15:26:21 -138.618945 1.7573 BFGS: 33 15:26:21 -138.785263 1.7066 BFGS: 34 15:26:21 -138.947245 1.6553 BFGS: 35 15:26:21 -139.104865 1.6034 BFGS: 36 15:26:21 -139.258085 1.5509 BFGS: 37 15:26:21 -139.406817 1.4966 BFGS: 38 15:26:21 -139.549501 1.4376 BFGS: 39 15:26:21 -139.684722 1.3782 BFGS: 40 15:26:21 -139.813050 1.3184 BFGS: 41 15:26:21 -139.934801 1.2580 BFGS: 42 15:26:21 -140.050157 1.1970 BFGS: 43 15:26:21 -140.159228 1.1353 BFGS: 44 15:26:21 -140.262079 1.0730 BFGS: 45 15:26:21 -140.358754 1.0100 BFGS: 46 15:26:21 -140.449280 0.9463 BFGS: 47 15:26:21 -140.533681 0.8819 BFGS: 48 15:26:21 -140.611978 0.8168 BFGS: 49 15:26:21 -140.684194 0.7512 BFGS: 50 15:26:21 -140.750358 0.6849 BFGS: 51 15:26:21 -140.810511 0.6180 BFGS: 52 15:26:21 -140.864707 0.5507 BFGS: 53 15:26:21 -140.913024 0.4830 BFGS: 54 15:26:21 -140.955570 0.4549 BFGS: 55 15:26:21 -140.992503 0.4983 BFGS: 56 15:26:21 -141.024052 0.5387 BFGS: 57 15:26:21 -141.050560 0.5751 BFGS: 58 15:26:21 -141.072572 0.6065 BFGS: 59 15:26:21 -141.090991 0.6307 BFGS: 60 15:26:21 -141.107422 0.6442 BFGS: 61 15:26:21 -141.122597 0.6443 BFGS: 62 15:26:21 -141.142910 0.6060 BFGS: 63 15:26:21 -141.166979 0.5471 BFGS: 64 15:26:21 -141.189558 0.4832 BFGS: 65 15:26:21 -141.209416 0.4184 BFGS: 66 15:26:21 -141.226322 0.3542 BFGS: 67 15:26:21 -141.240592 0.2916 BFGS: 68 15:26:21 -141.252751 0.2309 BFGS: 69 15:26:21 -141.263364 0.1736 BFGS: 70 15:26:21 -141.272965 0.1678 BFGS: 71 15:26:21 -141.282038 0.1646 BFGS: 72 15:26:21 -141.290996 0.1614 BFGS: 73 15:26:21 -141.300184 0.1513 BFGS: 74 15:26:21 -141.309839 0.1303 BFGS: 75 15:26:21 -141.318919 0.0874 BFGS: 76 15:26:21 -141.323178 0.0568 BFGS: 77 15:26:21 -141.324648 0.0246 BFGS: 78 15:26:21 -141.324959 0.0216 BFGS: 79 15:26:21 -141.325063 0.0194 BFGS: 80 15:26:21 -141.325226 0.0191 BFGS: 81 15:26:21 -141.325405 0.0187 BFGS: 82 15:26:21 -141.325534 0.0174 BFGS: 83 15:26:21 -141.325588 0.0161 BFGS: 84 15:26:21 -141.325614 0.0153 BFGS: 85 15:26:21 -141.325639 0.0144 BFGS: 86 15:26:21 -141.325675 0.0131 BFGS: 87 15:26:21 -141.325726 0.0110 BFGS: 88 15:26:21 -141.325787 0.0121 BFGS: 89 15:26:21 -141.325845 0.0116 BFGS: 90 15:26:21 -141.325886 0.0082 BFGS: 91 15:26:21 -141.325912 0.0055 BFGS: 92 15:26:21 -141.325934 0.0057 BFGS: 93 15:26:21 -141.325240 0.0062 BFGS: 94 15:26:21 -141.325967 0.0048 BFGS: 95 15:26:21 -141.325264 0.0038 BFGS: 96 15:26:21 -141.325270 0.0027 BFGS: 97 15:26:21 -141.325273 0.0024 BFGS: 98 15:26:21 -141.325274 0.0015 BFGS: 99 15:26:21 -141.325275 0.0009 BFGS: 100 15:26:21 -141.325275 0.0006 BFGS: 101 15:26:21 -141.325275 0.0006 BFGS: 102 15:26:21 -141.325275 0.0006 BFGS: 103 15:26:21 -141.325275 0.0006 BFGS: 104 15:26:21 -141.325275 0.0006 BFGS: 105 15:26:21 -141.325275 0.0006 BFGS: 106 15:26:21 -141.325276 0.0006 BFGS: 107 15:26:21 -141.325276 0.0005 BFGS: 108 15:26:21 -141.325276 0.0005 BFGS: 109 15:26:21 -141.325276 0.0003 BFGS: 110 15:26:21 -141.325276 0.0004 BFGS: 111 15:26:21 -141.325276 0.0004 BFGS: 112 15:26:21 -141.325276 0.0003 BFGS: 113 15:26:21 -141.325276 0.0001 BFGS: 114 15:26:21 -141.325276 0.0001 BFGS: 115 15:26:21 -141.325276 0.0001 BFGS: 116 15:26:21 -141.325276 0.0000 BFGS: 117 15:26:21 -141.325276 0.0000 BFGS: 118 15:26:21 -141.325276 0.0000 BFGS: 119 15:26:21 -141.325276 0.0000 BFGS: 120 15:26:21 -141.325276 0.0000 BFGS: 121 15:26:21 -141.325276 0.0000 BFGS: 122 15:26:21 -141.325276 0.0000 BFGS: 123 15:26:21 -141.325276 0.0000 BFGS: 124 15:26:21 -141.325276 0.0000 BFGS: 125 15:26:21 -141.325276 0.0000 BFGS: 126 15:26:21 -141.325276 0.0000 BFGS: 127 15:26:21 -141.325276 0.0000 BFGS: 128 15:26:21 -141.325276 0.0000 BFGS: 129 15:26:21 -141.325276 0.0000 BFGS: 130 15:26:21 -141.325276 0.0000 BFGS: 131 15:26:21 -141.325276 0.0000 BFGS: 132 15:26:21 -141.325276 0.0000 BFGS: 133 15:26:21 -141.325276 0.0000 BFGS: 134 15:26:21 -141.325276 0.0000 BFGS: 135 15:26:21 -141.325276 0.0000 BFGS: 136 15:26:21 -141.325276 0.0000 BFGS: 137 15:26:21 -141.325276 0.0000 BFGS: 138 15:26:21 -141.325276 0.0000 BFGS: 139 15:26:21 -141.325276 0.0000 BFGS: 140 15:26:21 -141.325276 0.0000 Minimization converged after 140 steps. Maximum force component: 8.431181726786895e-09 eV/Angstrom Maximum stress component: 4.7884939873615684e-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] [4.57081747e-17 5.66223383e-01 2.50000000e-01] [5.00000000e-01 6.62233830e-02 2.50000000e-01] [0.00000000e+00 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([[11.538060161317228, -9.744663783435607e-20, -0.03064942296393999], [-4.89781822438222e-20, 4.474024407306009, 5.7861605036017356e-18], [0.7475260858066618, 5.914179902545931e-18, 4.735031204082163]]) forces = [[-5.42816064e-09 4.20671102e-09 3.70453073e-10] [ 5.42816064e-09 4.20671102e-09 -3.70453073e-10] [-5.42816064e-09 4.20671102e-09 3.70453073e-10] [ 5.42816064e-09 4.20671102e-09 -3.70453073e-10] [ 5.42816064e-09 -4.20671102e-09 -3.70453073e-10] [-5.42816064e-09 -4.20671102e-09 3.70453073e-10] [ 5.42816064e-09 -4.20671102e-09 -3.70453073e-10] [-5.42816064e-09 -4.20671102e-09 3.70453073e-10] [ 8.95015241e-29 -8.23273681e-09 -1.06475719e-26] [ 8.94830961e-29 -8.23273681e-09 -1.06476886e-26] [-8.94093844e-29 8.23273681e-09 1.06481555e-26] [-8.99782547e-29 8.23273681e-09 1.06481570e-26] [ 4.06505039e-09 -3.65365228e-09 -1.68392745e-09] [-4.06505039e-09 -3.65365228e-09 1.68392745e-09] [ 4.06505039e-09 -3.65365228e-09 -1.68392745e-09] [-4.06505039e-09 -3.65365228e-09 1.68392745e-09] [-4.06505039e-09 3.65365228e-09 1.68392745e-09] [ 4.06505039e-09 3.65365228e-09 -1.68392745e-09] [-4.06505039e-09 3.65365228e-09 1.68392745e-09] [ 4.06505039e-09 3.65365228e-09 -1.68392745e-09] [-8.43118173e-09 2.19445464e-10 2.28978734e-09] [ 8.43118173e-09 2.19445464e-10 -2.28978734e-09] [-8.43118173e-09 2.19445464e-10 2.28978734e-09] [ 8.43118173e-09 2.19445464e-10 -2.28978734e-09] [ 8.43118173e-09 -2.19445464e-10 -2.28978734e-09] [-8.43118173e-09 -2.19445464e-10 2.28978734e-09] [ 8.43118173e-09 -2.19445464e-10 -2.28978734e-09] [-8.43118173e-09 -2.19445464e-10 2.28978734e-09]] stress = [-2.29231240e-11 4.78849399e-11 -9.79328687e-12 3.29504526e-31 2.96356687e-11 -3.26143570e-31] energy per atom = -5.047331288295313 =============================================== ==== 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 15:26:23 -130.331560 2.9525 BFGS: 1 15:26:23 -130.786654 2.9399 BFGS: 2 15:26:23 -131.290859 2.9125 BFGS: 3 15:26:23 -131.761104 2.8732 BFGS: 4 15:26:23 -132.199923 2.8245 BFGS: 5 15:26:23 -132.610168 2.7690 BFGS: 6 15:26:23 -132.995072 2.7094 BFGS: 7 15:26:23 -133.357973 2.6476 BFGS: 8 15:26:23 -133.701990 2.5852 BFGS: 9 15:26:23 -134.029833 2.5229 BFGS: 10 15:26:23 -134.344523 2.4797 BFGS: 11 15:26:23 -134.647521 2.4380 BFGS: 12 15:26:23 -134.939743 2.3951 BFGS: 13 15:26:23 -135.222075 2.3509 BFGS: 14 15:26:23 -135.495230 2.3055 BFGS: 15 15:26:23 -135.759788 2.2589 BFGS: 16 15:26:23 -136.016290 2.2140 BFGS: 17 15:26:23 -136.265331 2.1692 BFGS: 18 15:26:23 -136.507370 2.1236 BFGS: 19 15:26:23 -136.742796 2.0772 BFGS: 20 15:26:23 -136.971937 2.0302 BFGS: 21 15:26:23 -137.195067 1.9824 BFGS: 22 15:26:23 -137.412417 1.9338 BFGS: 23 15:26:23 -137.624173 1.8846 BFGS: 24 15:26:23 -137.830483 1.8347 BFGS: 25 15:26:23 -138.031464 1.7840 BFGS: 26 15:26:23 -138.227199 1.7326 BFGS: 27 15:26:23 -138.417746 1.6805 BFGS: 28 15:26:23 -138.603135 1.6276 BFGS: 29 15:26:23 -138.783372 1.5740 BFGS: 30 15:26:23 -138.958444 1.5196 BFGS: 31 15:26:23 -139.128314 1.4645 BFGS: 32 15:26:23 -139.292931 1.4086 BFGS: 33 15:26:23 -139.452224 1.3519 BFGS: 34 15:26:23 -139.606107 1.2944 BFGS: 35 15:26:23 -139.754479 1.2361 BFGS: 36 15:26:23 -139.897228 1.1769 BFGS: 37 15:26:23 -140.034229 1.1169 BFGS: 38 15:26:23 -140.165343 1.0561 BFGS: 39 15:26:23 -140.290426 0.9944 BFGS: 40 15:26:23 -140.409322 0.9319 BFGS: 41 15:26:23 -140.521868 0.8684 BFGS: 42 15:26:23 -140.625901 0.7970 BFGS: 43 15:26:23 -140.718550 0.7251 BFGS: 44 15:26:23 -140.801104 0.6527 BFGS: 45 15:26:23 -140.874220 0.5796 BFGS: 46 15:26:23 -140.936785 0.5055 BFGS: 47 15:26:23 -140.991598 0.4303 BFGS: 48 15:26:23 -141.037706 0.3551 BFGS: 49 15:26:23 -141.075486 0.3222 BFGS: 50 15:26:23 -141.105400 0.3721 BFGS: 51 15:26:23 -141.128175 0.4213 BFGS: 52 15:26:23 -141.145187 0.4642 BFGS: 53 15:26:23 -141.159601 0.4915 BFGS: 54 15:26:23 -141.174368 0.4800 BFGS: 55 15:26:23 -141.198694 0.4136 BFGS: 56 15:26:23 -141.219681 0.3445 BFGS: 57 15:26:23 -141.235541 0.2759 BFGS: 58 15:26:23 -141.246813 0.2119 BFGS: 59 15:26:23 -141.256364 0.1634 BFGS: 60 15:26:23 -141.265443 0.1670 BFGS: 61 15:26:23 -141.277407 0.1525 BFGS: 62 15:26:23 -141.290864 0.1284 BFGS: 63 15:26:23 -141.300297 0.1247 BFGS: 64 15:26:23 -141.307627 0.1223 BFGS: 65 15:26:23 -141.313796 0.0977 BFGS: 66 15:26:23 -141.318712 0.0744 BFGS: 67 15:26:23 -141.321188 0.0553 BFGS: 68 15:26:23 -141.322946 0.0468 BFGS: 69 15:26:23 -141.323617 0.0451 BFGS: 70 15:26:23 -141.324165 0.0448 BFGS: 71 15:26:23 -141.324472 0.0369 BFGS: 72 15:26:23 -141.323896 0.0302 BFGS: 73 15:26:23 -141.323985 0.0267 BFGS: 74 15:26:23 -141.324088 0.0248 BFGS: 75 15:26:23 -141.324210 0.0242 BFGS: 76 15:26:23 -141.324356 0.0244 BFGS: 77 15:26:23 -141.324521 0.0243 BFGS: 78 15:26:23 -141.324687 0.0220 BFGS: 79 15:26:23 -141.324829 0.0168 BFGS: 80 15:26:23 -141.324949 0.0155 BFGS: 81 15:26:23 -141.325061 0.0162 BFGS: 82 15:26:23 -141.325160 0.0111 BFGS: 83 15:26:23 -141.325222 0.0089 BFGS: 84 15:26:23 -141.325248 0.0064 BFGS: 85 15:26:23 -141.325257 0.0036 BFGS: 86 15:26:23 -141.325261 0.0028 BFGS: 87 15:26:23 -141.325264 0.0025 BFGS: 88 15:26:23 -141.325266 0.0026 BFGS: 89 15:26:23 -141.325267 0.0028 BFGS: 90 15:26:23 -141.325268 0.0027 BFGS: 91 15:26:23 -141.325268 0.0024 BFGS: 92 15:26:23 -141.325269 0.0023 BFGS: 93 15:26:23 -141.325270 0.0023 BFGS: 94 15:26:23 -141.325272 0.0021 BFGS: 95 15:26:23 -141.325273 0.0016 BFGS: 96 15:26:23 -141.325274 0.0012 BFGS: 97 15:26:24 -141.325274 0.0011 BFGS: 98 15:26:24 -141.325275 0.0009 BFGS: 99 15:26:24 -141.325276 0.0009 BFGS: 100 15:26:24 -141.325276 0.0007 BFGS: 101 15:26:24 -141.325276 0.0004 BFGS: 102 15:26:24 -141.325276 0.0001 BFGS: 103 15:26:24 -141.325276 0.0000 BFGS: 104 15:26:24 -141.325276 0.0000 BFGS: 105 15:26:24 -141.325276 0.0000 BFGS: 106 15:26:24 -141.325276 0.0000 BFGS: 107 15:26:24 -141.325276 0.0000 BFGS: 108 15:26:24 -141.325276 0.0000 BFGS: 109 15:26:24 -141.325276 0.0000 BFGS: 110 15:26:24 -141.325276 0.0000 BFGS: 111 15:26:24 -141.325276 0.0000 Minimization converged after 111 steps. Maximum force component: 5.541185289230488e-09 eV/Angstrom Maximum stress component: 1.0971762709623003e-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([[11.53274289496071, 2.1086914604775256e-18, -0.3515864196622216], [9.021984170428501e-19, 4.474024407326846, -2.837362167898542e-18], [0.8789489892071682, -2.7105996745768145e-18, 4.712405375920479]]) forces = [[ 1.37344440e-09 1.85756178e-09 -1.99359514e-09] [-1.37344440e-09 1.85756178e-09 1.99359514e-09] [ 1.37344440e-09 1.85756178e-09 -1.99359514e-09] [-1.37344440e-09 1.85756178e-09 1.99359514e-09] [-1.37344440e-09 -1.85756178e-09 1.99359514e-09] [ 1.37344440e-09 -1.85756178e-09 -1.99359514e-09] [-1.37344440e-09 -1.85756178e-09 1.99359514e-09] [ 1.37344440e-09 -1.85756178e-09 -1.99359514e-09] [-1.65597779e-28 -8.09494735e-10 5.12974620e-28] [-1.65597779e-28 -8.09494735e-10 5.12974620e-28] [ 1.65554443e-28 8.09494735e-10 -5.13206960e-28] [ 1.65597779e-28 8.09494735e-10 -5.12974620e-28] [-1.53393922e-09 3.00888636e-09 1.44738697e-09] [ 1.53393922e-09 3.00888636e-09 -1.44738697e-09] [-1.53393922e-09 3.00888636e-09 1.44738697e-09] [ 1.53393922e-09 3.00888636e-09 -1.44738697e-09] [ 1.53393922e-09 -3.00888636e-09 -1.44738697e-09] [-1.53393922e-09 -3.00888636e-09 1.44738697e-09] [ 1.53393922e-09 -3.00888636e-09 -1.44738697e-09] [-1.53393922e-09 -3.00888636e-09 1.44738697e-09] [-5.54118529e-09 -1.78166574e-09 2.89978101e-09] [ 5.54118529e-09 -1.78166574e-09 -2.89978101e-09] [-5.54118529e-09 -1.78166574e-09 2.89978101e-09] [ 5.54118529e-09 -1.78166574e-09 -2.89978101e-09] [ 5.54118529e-09 1.78166574e-09 -2.89978101e-09] [-5.54118529e-09 1.78166574e-09 2.89978101e-09] [ 5.54118529e-09 1.78166574e-09 -2.89978101e-09] [-5.54118529e-09 1.78166574e-09 2.89978101e-09]] stress = [ 8.67221053e-11 1.09717627e-10 9.37308016e-11 1.82450859e-26 -2.42095768e-11 -2.27995916e-27] energy per atom = -5.047331288295311 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0