element(s): ['C'] AFLOW prototype label: A_oI120_71_lmn6o Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'x2', 'z2', 'x3', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.9765', '0.53839131', '0.53253026', '0.087794084', '0.41181715', '0.79695569', '0.077206239', '0.95291847', '0.41287669', '0.84820465', '0.25285259', '0.080318454', '0.91460436', '0.33504004', '0.12991053', '0.82302819', '0.12822295', '0.15791096', '0.95658327', '0.28466999', '0.25169645', '0.86554334', '0.080688437', '0.28688349', '0.93091231', '0.15926312', '0.33373657'] model name: Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0.58818285 0.08779408] [0.79695569 0.92279376 0. ] [0.95291847 0. 0.41287669] [0.34820465 0.41968155 0.75285259] [0.41460436 0.37008947 0.83504004] [0.32302819 0.34208904 0.62822295] [0.45658327 0.24830355 0.78466999] [0.36554334 0.21311651 0.58068844] [0.43091231 0.16626343 0.65926312]] spacegroup = 71 cell = [[16.9765, 0, 0], [0, 9.0405, 0], [0, 0, 9.14]] ========================================= Step Time Energy fmax BFGS: 0 16:55:53 -622.757191 6.2420 BFGS: 1 16:55:54 -636.421176 3.4112 BFGS: 2 16:55:54 -647.568478 2.4636 BFGS: 3 16:55:54 -656.665522 2.1923 BFGS: 4 16:55:54 -663.371722 1.7833 BFGS: 5 16:55:54 -667.915049 1.1622 BFGS: 6 16:55:55 -670.482364 0.7896 BFGS: 7 16:55:55 -671.386054 0.4279 BFGS: 8 16:55:55 -671.485098 0.2910 BFGS: 9 16:55:55 -671.585414 0.2631 BFGS: 10 16:55:55 -671.678470 0.1911 BFGS: 11 16:55:56 -671.711661 0.1717 BFGS: 12 16:55:56 -671.751375 0.1655 BFGS: 13 16:55:56 -671.780555 0.1648 BFGS: 14 16:55:56 -671.801528 0.1246 BFGS: 15 16:55:56 -671.813835 0.0844 BFGS: 16 16:55:56 -671.821983 0.0813 BFGS: 17 16:55:56 -671.828384 0.0819 BFGS: 18 16:55:56 -671.833582 0.0617 BFGS: 19 16:55:56 -671.836374 0.0656 BFGS: 20 16:55:56 -671.837437 0.0658 BFGS: 21 16:55:57 -671.838053 0.0639 BFGS: 22 16:55:57 -671.838794 0.0605 BFGS: 23 16:55:57 -671.839656 0.0569 BFGS: 24 16:55:57 -671.840292 0.0555 BFGS: 25 16:55:57 -671.840620 0.0562 BFGS: 26 16:55:57 -671.840890 0.0573 BFGS: 27 16:55:57 -671.841418 0.0588 BFGS: 28 16:55:58 -671.842502 0.0597 BFGS: 29 16:55:58 -671.844250 0.0581 BFGS: 30 16:55:59 -671.845845 0.0529 BFGS: 31 16:56:00 -671.846609 0.0481 BFGS: 32 16:56:00 -671.846897 0.0457 BFGS: 33 16:56:01 -671.847149 0.0442 BFGS: 34 16:56:01 -671.847844 0.0409 BFGS: 35 16:56:01 -671.849283 0.0395 BFGS: 36 16:56:02 -671.851071 0.0473 BFGS: 37 16:56:02 -671.852804 0.0480 BFGS: 38 16:56:03 -671.854470 0.0447 BFGS: 39 16:56:03 -671.856004 0.0391 BFGS: 40 16:56:03 -671.857364 0.0323 BFGS: 41 16:56:04 -671.858545 0.0279 BFGS: 42 16:56:04 -671.859576 0.0278 BFGS: 43 16:56:04 -671.860514 0.0278 BFGS: 44 16:56:04 -671.861422 0.0284 BFGS: 45 16:56:05 -671.862358 0.0315 BFGS: 46 16:56:05 -671.863362 0.0334 BFGS: 47 16:56:05 -671.864456 0.0339 BFGS: 48 16:56:05 -671.865644 0.0326 BFGS: 49 16:56:06 -671.866911 0.0292 BFGS: 50 16:56:06 -671.868214 0.0272 BFGS: 51 16:56:06 -671.869434 0.0236 BFGS: 52 16:56:07 -671.869980 0.0182 BFGS: 53 16:56:07 -671.870229 0.0142 BFGS: 54 16:56:08 -671.870499 0.0124 BFGS: 55 16:56:08 -671.870674 0.0128 BFGS: 56 16:56:09 -671.870974 0.0109 BFGS: 57 16:56:09 -671.871321 0.0087 BFGS: 58 16:56:09 -671.871574 0.0086 BFGS: 59 16:56:10 -671.871643 0.0087 BFGS: 60 16:56:10 -671.871653 0.0088 BFGS: 61 16:56:10 -671.871657 0.0088 BFGS: 62 16:56:11 -671.871669 0.0088 BFGS: 63 16:56:11 -671.871688 0.0086 BFGS: 64 16:56:11 -671.871714 0.0083 BFGS: 65 16:56:12 -671.871737 0.0081 BFGS: 66 16:56:12 -671.871751 0.0081 BFGS: 67 16:56:12 -671.871760 0.0084 BFGS: 68 16:56:13 -671.871769 0.0088 BFGS: 69 16:56:13 -671.871778 0.0092 BFGS: 70 16:56:13 -671.871789 0.0096 BFGS: 71 16:56:14 -671.871809 0.0099 BFGS: 72 16:56:14 -671.871854 0.0099 BFGS: 73 16:56:14 -671.871953 0.0094 BFGS: 74 16:56:15 -671.872139 0.0076 BFGS: 75 16:56:15 -671.872355 0.0062 BFGS: 76 16:56:15 -671.872514 0.0027 BFGS: 77 16:56:15 -671.872545 0.0006 BFGS: 78 16:56:15 -671.872548 0.0001 BFGS: 79 16:56:16 -671.872549 0.0000 BFGS: 80 16:56:16 -671.872549 0.0000 BFGS: 81 16:56:17 -671.872549 0.0000 BFGS: 82 16:56:17 -671.872549 0.0000 BFGS: 83 16:56:18 -671.872549 0.0000 BFGS: 84 16:56:18 -671.872549 0.0000 BFGS: 85 16:56:18 -671.872549 0.0000 Minimization converged after 85 steps. Maximum force component: 9.124253283476767e-09 eV/Angstrom Maximum stress component: 1.319581130277521e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 5.86012901e-01 8.65419040e-02] [1.20367866e-35 4.13987099e-01 8.65419040e-02] [8.46818437e-35 5.86012901e-01 9.13458096e-01] [0.00000000e+00 4.13987099e-01 9.13458096e-01] [5.00000000e-01 8.60129008e-02 5.86541904e-01] [5.00000000e-01 9.13987099e-01 5.86541904e-01] [5.00000000e-01 8.60129008e-02 4.13458096e-01] [5.00000000e-01 9.13987099e-01 4.13458096e-01] [7.78849870e-01 9.14959010e-01 1.94349764e-16] [2.21150130e-01 8.50409904e-02 1.94349764e-16] [2.21150130e-01 9.14959010e-01 1.94349764e-16] [7.78849870e-01 8.50409904e-02 1.94349764e-16] [2.78849870e-01 4.14959010e-01 5.00000000e-01] [7.21150130e-01 5.85040990e-01 5.00000000e-01] [7.21150130e-01 4.14959010e-01 5.00000000e-01] [2.78849870e-01 5.85040990e-01 5.00000000e-01] [9.53428534e-01 0.00000000e+00 4.14140824e-01] [4.65714659e-02 0.00000000e+00 4.14140824e-01] [4.65714659e-02 0.00000000e+00 5.85859176e-01] [9.53428534e-01 0.00000000e+00 5.85859176e-01] [4.53428534e-01 5.00000000e-01 9.14140824e-01] [5.46571466e-01 5.00000000e-01 9.14140824e-01] [5.46571466e-01 5.00000000e-01 8.58591757e-02] [4.53428534e-01 5.00000000e-01 8.58591757e-02] [3.34939694e-01 4.15425639e-01 7.74226112e-01] [6.65060306e-01 5.84574361e-01 7.74226112e-01] [6.65060306e-01 4.15425639e-01 2.25773888e-01] [3.34939694e-01 5.84574361e-01 2.25773888e-01] [8.34939694e-01 9.15425639e-01 2.74226112e-01] [1.65060306e-01 8.45743606e-02 2.74226112e-01] [1.65060306e-01 9.15425639e-01 7.25773888e-01] [8.34939694e-01 8.45743606e-02 7.25773888e-01] [6.65060306e-01 5.84574361e-01 2.25773888e-01] [3.34939694e-01 4.15425639e-01 2.25773888e-01] [3.34939694e-01 5.84574361e-01 7.74226112e-01] [6.65060306e-01 4.15425639e-01 7.74226112e-01] [1.65060306e-01 8.45743606e-02 7.25773888e-01] [8.34939694e-01 9.15425639e-01 7.25773888e-01] [8.34939694e-01 8.45743606e-02 2.74226112e-01] [1.65060306e-01 9.15425639e-01 2.74226112e-01] [4.08573889e-01 3.63538213e-01 8.58715667e-01] [5.91426111e-01 6.36461787e-01 8.58715667e-01] [5.91426111e-01 3.63538213e-01 1.41284333e-01] [4.08573889e-01 6.36461787e-01 1.41284333e-01] [9.08573889e-01 8.63538213e-01 3.58715667e-01] [9.14261108e-02 1.36461787e-01 3.58715667e-01] [9.14261108e-02 8.63538213e-01 6.41284333e-01] [9.08573889e-01 1.36461787e-01 6.41284333e-01] [5.91426111e-01 6.36461787e-01 1.41284333e-01] [4.08573889e-01 3.63538213e-01 1.41284333e-01] [4.08573889e-01 6.36461787e-01 8.58715667e-01] [5.91426111e-01 3.63538213e-01 8.58715667e-01] [9.14261108e-02 1.36461787e-01 6.41284333e-01] [9.08573889e-01 8.63538213e-01 6.41284333e-01] [9.08573889e-01 1.36461787e-01 3.58715667e-01] [9.14261108e-02 8.63538213e-01 3.58715667e-01] [3.07099908e-01 3.30397644e-01 6.36624304e-01] [6.92900092e-01 6.69602356e-01 6.36624304e-01] [6.92900092e-01 3.30397644e-01 3.63375696e-01] [3.07099908e-01 6.69602356e-01 3.63375696e-01] [8.07099908e-01 8.30397644e-01 1.36624304e-01] [1.92900092e-01 1.69602356e-01 1.36624304e-01] [1.92900092e-01 8.30397644e-01 8.63375696e-01] [8.07099908e-01 1.69602356e-01 8.63375696e-01] [6.92900092e-01 6.69602356e-01 3.63375696e-01] [3.07099908e-01 3.30397644e-01 3.63375696e-01] [3.07099908e-01 6.69602356e-01 6.36624304e-01] [6.92900092e-01 3.30397644e-01 6.36624304e-01] [1.92900092e-01 1.69602356e-01 8.63375696e-01] [8.07099908e-01 8.30397644e-01 8.63375696e-01] [8.07099908e-01 1.69602356e-01 1.36624304e-01] [1.92900092e-01 8.30397644e-01 1.36624304e-01] [4.54538086e-01 2.26038264e-01 8.06763696e-01] [5.45461914e-01 7.73961736e-01 8.06763696e-01] [5.45461914e-01 2.26038264e-01 1.93236304e-01] [4.54538086e-01 7.73961736e-01 1.93236304e-01] [9.54538086e-01 7.26038264e-01 3.06763696e-01] [4.54619141e-02 2.73961736e-01 3.06763696e-01] [4.54619141e-02 7.26038264e-01 6.93236304e-01] [9.54538086e-01 2.73961736e-01 6.93236304e-01] [5.45461914e-01 7.73961736e-01 1.93236304e-01] [4.54538086e-01 2.26038264e-01 1.93236304e-01] [4.54538086e-01 7.73961736e-01 8.06763696e-01] [5.45461914e-01 2.26038264e-01 8.06763696e-01] [4.54619141e-02 2.73961736e-01 6.93236304e-01] [9.54538086e-01 7.26038264e-01 6.93236304e-01] [9.54538086e-01 2.73961736e-01 3.06763696e-01] [4.54619141e-02 7.26038264e-01 3.06763696e-01] [3.52800886e-01 1.93650695e-01 5.84516108e-01] [6.47199114e-01 8.06349305e-01 5.84516108e-01] [6.47199114e-01 1.93650695e-01 4.15483892e-01] [3.52800886e-01 8.06349305e-01 4.15483892e-01] [8.52800886e-01 6.93650695e-01 8.45161077e-02] [1.47199114e-01 3.06349305e-01 8.45161077e-02] [1.47199114e-01 6.93650695e-01 9.15483892e-01] [8.52800886e-01 3.06349305e-01 9.15483892e-01] [6.47199114e-01 8.06349305e-01 4.15483892e-01] [3.52800886e-01 1.93650695e-01 4.15483892e-01] [3.52800886e-01 8.06349305e-01 5.84516108e-01] [6.47199114e-01 1.93650695e-01 5.84516108e-01] [1.47199114e-01 3.06349305e-01 9.15483892e-01] [8.52800886e-01 6.93650695e-01 9.15483892e-01] [8.52800886e-01 3.06349305e-01 8.45161077e-02] [1.47199114e-01 6.93650695e-01 8.45161077e-02] [4.26656482e-01 1.41435643e-01 6.69941469e-01] [5.73343518e-01 8.58564357e-01 6.69941469e-01] [5.73343518e-01 1.41435643e-01 3.30058531e-01] [4.26656482e-01 8.58564357e-01 3.30058531e-01] [9.26656482e-01 6.41435643e-01 1.69941469e-01] [7.33435176e-02 3.58564357e-01 1.69941469e-01] [7.33435176e-02 6.41435643e-01 8.30058531e-01] [9.26656482e-01 3.58564357e-01 8.30058531e-01] [5.73343518e-01 8.58564357e-01 3.30058531e-01] [4.26656482e-01 1.41435643e-01 3.30058531e-01] [4.26656482e-01 8.58564357e-01 6.69941469e-01] [5.73343518e-01 1.41435643e-01 6.69941469e-01] [7.33435176e-02 3.58564357e-01 8.30058531e-01] [9.26656482e-01 6.41435643e-01 8.30058531e-01] [9.26656482e-01 3.58564357e-01 1.69941469e-01] [7.33435176e-02 6.41435643e-01 1.69941469e-01]] cellpar = Cell([[17.027822400995554, 0.0, 0.0], [0.0, 9.149969526353553, -2.0154407309485007e-33], [0.0, 2.235234472022854e-31, 9.166302056663216]]) forces = [[ 0.00000000e+00 -8.23474622e-10 -2.38490788e-09] [ 0.00000000e+00 8.23474622e-10 -2.38490788e-09] [ 0.00000000e+00 -8.23474622e-10 2.38490788e-09] [ 0.00000000e+00 8.23474622e-10 2.38490788e-09] [ 0.00000000e+00 -8.23474622e-10 -2.38490788e-09] [ 0.00000000e+00 8.23474622e-10 -2.38490788e-09] [ 0.00000000e+00 -8.23474622e-10 2.38490788e-09] [ 0.00000000e+00 8.23474622e-10 2.38490788e-09] [-1.05027645e-09 9.12425328e-09 -2.00977628e-42] [ 1.05027645e-09 -9.12425328e-09 2.00977628e-42] [ 1.05027645e-09 9.12425328e-09 -2.00977628e-42] [-1.05027645e-09 -9.12425328e-09 1.80773433e-30] [-1.05027645e-09 9.12425328e-09 2.25966792e-31] [ 1.05027645e-09 -9.12425328e-09 2.00977628e-42] [ 1.05027645e-09 9.12425328e-09 -2.00977628e-42] [-1.05027645e-09 -9.12425328e-09 1.80773433e-30] [ 2.29077596e-09 4.74146787e-41 1.94439229e-09] [-2.29077596e-09 4.74146787e-41 1.94439229e-09] [-2.29077596e-09 -4.74146787e-41 -1.94439229e-09] [ 2.29077596e-09 -4.74146787e-41 -1.94439229e-09] [ 2.29077596e-09 4.74146787e-41 1.94439229e-09] [-2.29077596e-09 4.74146787e-41 1.94439229e-09] [-2.29077596e-09 -4.74146787e-41 -1.94439229e-09] [ 2.29077596e-09 -4.74146787e-41 -1.94439229e-09] [-1.92241236e-09 -1.68234564e-09 -3.04525169e-09] [ 1.92241236e-09 1.68234564e-09 -3.04525169e-09] [ 1.92241236e-09 -1.68234564e-09 3.04525169e-09] [-1.92241236e-09 1.68234564e-09 3.04525169e-09] [-1.92241236e-09 -1.68234564e-09 -3.04525169e-09] [ 1.92241236e-09 1.68234564e-09 -3.04525169e-09] [ 1.92241236e-09 -1.68234564e-09 3.04525169e-09] [-1.92241236e-09 1.68234564e-09 3.04525169e-09] [ 1.92241236e-09 1.68234564e-09 3.04525169e-09] [-1.92241236e-09 -1.68234564e-09 3.04525169e-09] [-1.92241236e-09 1.68234564e-09 -3.04525169e-09] [ 1.92241236e-09 -1.68234564e-09 -3.04525169e-09] [ 1.92241236e-09 1.68234564e-09 3.04525169e-09] [-1.92241236e-09 -1.68234564e-09 3.04525169e-09] [-1.92241236e-09 1.68234564e-09 -3.04525169e-09] [ 1.92241236e-09 -1.68234564e-09 -3.04525169e-09] [-1.29239001e-09 -3.48847552e-09 1.66254622e-09] [ 1.29239001e-09 3.48847552e-09 1.66254622e-09] [ 1.29239001e-09 -3.48847552e-09 -1.66254622e-09] [-1.29239001e-09 3.48847552e-09 -1.66254622e-09] [-1.29239001e-09 -3.48847552e-09 1.66254622e-09] [ 1.29239001e-09 3.48847552e-09 1.66254622e-09] [ 1.29239001e-09 -3.48847552e-09 -1.66254622e-09] [-1.29239001e-09 3.48847552e-09 -1.66254622e-09] [ 1.29239001e-09 3.48847552e-09 -1.66254622e-09] [-1.29239001e-09 -3.48847552e-09 -1.66254622e-09] [-1.29239001e-09 3.48847552e-09 1.66254622e-09] [ 1.29239001e-09 -3.48847552e-09 1.66254622e-09] [ 1.29239001e-09 3.48847552e-09 -1.66254622e-09] [-1.29239001e-09 -3.48847552e-09 -1.66254622e-09] [-1.29239001e-09 3.48847552e-09 1.66254622e-09] [ 1.29239001e-09 -3.48847552e-09 1.66254622e-09] [ 9.88959908e-10 2.00881133e-09 2.36481880e-09] [-9.88959908e-10 -2.00881133e-09 2.36481880e-09] [-9.88959908e-10 2.00881133e-09 -2.36481880e-09] [ 9.88959908e-10 -2.00881133e-09 -2.36481880e-09] [ 9.88959908e-10 2.00881133e-09 2.36481880e-09] [-9.88959908e-10 -2.00881133e-09 2.36481880e-09] [-9.88959908e-10 2.00881133e-09 -2.36481880e-09] [ 9.88959908e-10 -2.00881133e-09 -2.36481880e-09] [-9.88959908e-10 -2.00881133e-09 -2.36481880e-09] [ 9.88959908e-10 2.00881133e-09 -2.36481880e-09] [ 9.88959908e-10 -2.00881133e-09 2.36481880e-09] [-9.88959908e-10 2.00881133e-09 2.36481880e-09] [-9.88959908e-10 -2.00881133e-09 -2.36481880e-09] [ 9.88959908e-10 2.00881133e-09 -2.36481880e-09] [ 9.88959908e-10 -2.00881133e-09 2.36481880e-09] [-9.88959908e-10 2.00881133e-09 2.36481880e-09] [-5.84810976e-09 -1.45088892e-10 2.10830289e-09] [ 5.84810976e-09 1.45088892e-10 2.10830289e-09] [ 5.84810976e-09 -1.45088892e-10 -2.10830289e-09] [-5.84810976e-09 1.45088892e-10 -2.10830289e-09] [-5.84810976e-09 -1.45088892e-10 2.10830289e-09] [ 5.84810976e-09 1.45088892e-10 2.10830289e-09] [ 5.84810976e-09 -1.45088892e-10 -2.10830289e-09] [-5.84810976e-09 1.45088892e-10 -2.10830289e-09] [ 5.84810976e-09 1.45088892e-10 -2.10830289e-09] [-5.84810976e-09 -1.45088892e-10 -2.10830289e-09] [-5.84810976e-09 1.45088892e-10 2.10830289e-09] [ 5.84810976e-09 -1.45088892e-10 2.10830289e-09] [ 5.84810976e-09 1.45088892e-10 -2.10830289e-09] [-5.84810976e-09 -1.45088892e-10 -2.10830289e-09] [-5.84810976e-09 1.45088892e-10 2.10830289e-09] [ 5.84810976e-09 -1.45088892e-10 2.10830289e-09] [ 2.60324811e-09 -1.84926259e-09 3.74431860e-09] [-2.60324811e-09 1.84926259e-09 3.74431860e-09] [-2.60324811e-09 -1.84926259e-09 -3.74431860e-09] [ 2.60324811e-09 1.84926259e-09 -3.74431860e-09] [ 2.60324811e-09 -1.84926259e-09 3.74431860e-09] [-2.60324811e-09 1.84926259e-09 3.74431860e-09] [-2.60324811e-09 -1.84926259e-09 -3.74431860e-09] [ 2.60324811e-09 1.84926259e-09 -3.74431860e-09] [-2.60324811e-09 1.84926259e-09 -3.74431860e-09] [ 2.60324811e-09 -1.84926259e-09 -3.74431860e-09] [ 2.60324811e-09 1.84926259e-09 3.74431860e-09] [-2.60324811e-09 -1.84926259e-09 3.74431860e-09] [-2.60324811e-09 1.84926259e-09 -3.74431860e-09] [ 2.60324811e-09 -1.84926259e-09 -3.74431860e-09] [ 2.60324811e-09 1.84926259e-09 3.74431860e-09] [-2.60324811e-09 -1.84926259e-09 3.74431860e-09] [ 1.62091912e-09 -2.60890076e-09 -7.09409902e-09] [-1.62091912e-09 2.60890076e-09 -7.09409902e-09] [-1.62091912e-09 -2.60890076e-09 7.09409902e-09] [ 1.62091912e-09 2.60890076e-09 7.09409902e-09] [ 1.62091912e-09 -2.60890076e-09 -7.09409902e-09] [-1.62091912e-09 2.60890076e-09 -7.09409902e-09] [-1.62091912e-09 -2.60890076e-09 7.09409902e-09] [ 1.62091912e-09 2.60890076e-09 7.09409902e-09] [-1.62091912e-09 2.60890076e-09 7.09409902e-09] [ 1.62091912e-09 -2.60890076e-09 7.09409902e-09] [ 1.62091912e-09 2.60890076e-09 -7.09409902e-09] [-1.62091912e-09 -2.60890076e-09 -7.09409902e-09] [-1.62091912e-09 2.60890076e-09 7.09409902e-09] [ 1.62091912e-09 -2.60890076e-09 7.09409902e-09] [ 1.62091912e-09 2.60890076e-09 -7.09409902e-09] [-1.62091912e-09 -2.60890076e-09 -7.09409902e-09]] stress = [-1.35986479e-11 -1.31958113e-10 -4.56785834e-11 2.09997609e-42 0.00000000e+00 0.00000000e+00] energy per atom = -5.5989379044074035 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0