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 17:04:15 -622.757191 6.241985 BFGS: 1 17:04:15 -636.421176 3.411237 BFGS: 2 17:04:17 -647.568478 2.463557 BFGS: 3 17:04:18 -656.665522 2.192257 BFGS: 4 17:04:18 -663.371722 1.783282 BFGS: 5 17:04:19 -667.915049 1.162196 BFGS: 6 17:04:19 -670.482364 0.789566 BFGS: 7 17:04:20 -671.386054 0.427859 BFGS: 8 17:04:20 -671.485098 0.290971 BFGS: 9 17:04:21 -671.585414 0.263138 BFGS: 10 17:04:22 -671.678470 0.191144 BFGS: 11 17:04:22 -671.711661 0.171673 BFGS: 12 17:04:23 -671.751375 0.165486 BFGS: 13 17:04:23 -671.780555 0.164813 BFGS: 14 17:04:24 -671.801528 0.124564 BFGS: 15 17:04:24 -671.813835 0.084398 BFGS: 16 17:04:24 -671.821983 0.081324 BFGS: 17 17:04:25 -671.828384 0.081947 BFGS: 18 17:04:25 -671.833582 0.061712 BFGS: 19 17:04:26 -671.836374 0.065560 BFGS: 20 17:04:26 -671.837437 0.065758 BFGS: 21 17:04:26 -671.838053 0.063899 BFGS: 22 17:04:27 -671.838794 0.060452 BFGS: 23 17:04:28 -671.839656 0.056929 BFGS: 24 17:04:29 -671.840292 0.055453 BFGS: 25 17:04:30 -671.840620 0.056192 BFGS: 26 17:04:30 -671.840890 0.057325 BFGS: 27 17:04:31 -671.841418 0.058778 BFGS: 28 17:04:31 -671.842502 0.059705 BFGS: 29 17:04:32 -671.844250 0.058080 BFGS: 30 17:04:33 -671.845845 0.052868 BFGS: 31 17:04:34 -671.846609 0.048059 BFGS: 32 17:04:35 -671.846897 0.045717 BFGS: 33 17:04:36 -671.847149 0.044163 BFGS: 34 17:04:37 -671.847844 0.040863 BFGS: 35 17:04:38 -671.849283 0.039490 BFGS: 36 17:04:39 -671.851071 0.047252 BFGS: 37 17:04:39 -671.852804 0.047980 BFGS: 38 17:04:40 -671.854470 0.044740 BFGS: 39 17:04:41 -671.856004 0.039113 BFGS: 40 17:04:42 -671.857364 0.032326 BFGS: 41 17:04:43 -671.858545 0.027909 BFGS: 42 17:04:44 -671.859576 0.027818 BFGS: 43 17:04:44 -671.860514 0.027769 BFGS: 44 17:04:45 -671.861422 0.028424 BFGS: 45 17:04:45 -671.862358 0.031532 BFGS: 46 17:04:46 -671.863362 0.033421 BFGS: 47 17:04:47 -671.864456 0.033854 BFGS: 48 17:04:48 -671.865644 0.032582 BFGS: 49 17:04:48 -671.866911 0.029234 BFGS: 50 17:04:49 -671.868214 0.027226 BFGS: 51 17:04:50 -671.869434 0.023589 BFGS: 52 17:04:50 -671.869980 0.018167 BFGS: 53 17:04:51 -671.870229 0.014155 BFGS: 54 17:04:52 -671.870499 0.012389 BFGS: 55 17:04:52 -671.870674 0.012758 BFGS: 56 17:04:53 -671.870974 0.010931 BFGS: 57 17:04:54 -671.871321 0.008739 BFGS: 58 17:04:55 -671.871574 0.008556 BFGS: 59 17:04:55 -671.871643 0.008698 BFGS: 60 17:04:56 -671.871653 0.008795 BFGS: 61 17:04:56 -671.871657 0.008810 BFGS: 62 17:04:57 -671.871669 0.008759 BFGS: 63 17:04:58 -671.871688 0.008584 BFGS: 64 17:04:59 -671.871714 0.008284 BFGS: 65 17:04:59 -671.871737 0.008083 BFGS: 66 17:04:59 -671.871751 0.008142 BFGS: 67 17:04:59 -671.871760 0.008405 BFGS: 68 17:05:00 -671.871769 0.008800 BFGS: 69 17:05:00 -671.871778 0.009222 BFGS: 70 17:05:01 -671.871789 0.009576 BFGS: 71 17:05:01 -671.871809 0.009854 BFGS: 72 17:05:02 -671.871854 0.009947 BFGS: 73 17:05:03 -671.871953 0.009448 BFGS: 74 17:05:03 -671.872139 0.007554 BFGS: 75 17:05:04 -671.872355 0.006161 BFGS: 76 17:05:05 -671.872514 0.002683 BFGS: 77 17:05:05 -671.872545 0.000628 BFGS: 78 17:05:06 -671.872548 0.000084 BFGS: 79 17:05:07 -671.872549 0.000013 BFGS: 80 17:05:08 -671.872549 0.000005 BFGS: 81 17:05:08 -671.872549 0.000002 BFGS: 82 17:05:09 -671.872549 0.000001 BFGS: 83 17:05:09 -671.872549 0.000000 BFGS: 84 17:05:10 -671.872549 0.000000 BFGS: 85 17:05:10 -671.872549 0.000000 Minimization converged after 85 steps. Maximum force component: 9.12431191886498e-09 eV/Angstrom Maximum stress component: 1.319584249154296e-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] [0.00000000e+00 4.13987099e-01 8.65419040e-02] [4.94523054e-35 5.86012901e-01 9.13458096e-01] [1.09970710e-35 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([[17.027822400993816, 0.0, 0.0], [0.0, 9.149969526353553, -2.018463722745268e-33], [0.0, 2.2352361336579187e-31, 9.166302056663215]]) forces = [[ 0.00000000e+00 -8.23567659e-10 -2.38491357e-09] [ 0.00000000e+00 8.23567659e-10 -2.38491357e-09] [ 0.00000000e+00 -8.23567659e-10 2.38491357e-09] [ 0.00000000e+00 8.23567659e-10 2.38491357e-09] [ 0.00000000e+00 -8.23567659e-10 -2.38491357e-09] [ 0.00000000e+00 8.23567659e-10 -2.38491357e-09] [ 0.00000000e+00 -8.23567659e-10 2.38491357e-09] [ 0.00000000e+00 8.23567659e-10 2.38491357e-09] [-1.05026906e-09 9.12431192e-09 -2.01280371e-42] [ 1.05026906e-09 -9.12431192e-09 2.01280371e-42] [ 1.05026906e-09 9.12431192e-09 -2.01280371e-42] [-1.05026906e-09 -9.12431192e-09 2.01280371e-42] [-1.05026906e-09 9.12431192e-09 -2.01280371e-42] [ 1.05026906e-09 -9.12431192e-09 2.01280371e-42] [ 1.05026906e-09 9.12431192e-09 -2.01280371e-42] [-1.05026906e-09 -9.12431192e-09 2.01280371e-42] [ 2.29069758e-09 4.51128328e-31 1.94437774e-09] [-2.29069758e-09 4.74143592e-41 1.94437774e-09] [-2.29069758e-09 4.51128328e-31 -1.94437774e-09] [ 2.29069758e-09 -4.74143592e-41 -1.94437774e-09] [ 2.29069758e-09 9.02256655e-31 1.94437774e-09] [-2.29069758e-09 -9.02256655e-31 1.94437774e-09] [-2.29069758e-09 4.51128328e-31 -1.94437774e-09] [ 2.29069758e-09 -4.74143592e-41 -1.94437774e-09] [-1.92240528e-09 -1.68241231e-09 -3.04525875e-09] [ 1.92240528e-09 1.68241231e-09 -3.04525875e-09] [ 1.92240528e-09 -1.68241231e-09 3.04525875e-09] [-1.92240528e-09 1.68241231e-09 3.04525875e-09] [-1.92240528e-09 -1.68241231e-09 -3.04525875e-09] [ 1.92240528e-09 1.68241231e-09 -3.04525875e-09] [ 1.92240528e-09 -1.68241231e-09 3.04525875e-09] [-1.92240528e-09 1.68241231e-09 3.04525875e-09] [ 1.92240528e-09 1.68241231e-09 3.04525875e-09] [-1.92240528e-09 -1.68241231e-09 3.04525875e-09] [-1.92240528e-09 1.68241231e-09 -3.04525875e-09] [ 1.92240528e-09 -1.68241231e-09 -3.04525875e-09] [ 1.92240528e-09 1.68241231e-09 3.04525875e-09] [-1.92240528e-09 -1.68241231e-09 3.04525875e-09] [-1.92240528e-09 1.68241231e-09 -3.04525875e-09] [ 1.92240528e-09 -1.68241231e-09 -3.04525875e-09] [-1.29244105e-09 -3.48841843e-09 1.66256197e-09] [ 1.29244105e-09 3.48841843e-09 1.66256197e-09] [ 1.29244105e-09 -3.48841843e-09 -1.66256197e-09] [-1.29244105e-09 3.48841843e-09 -1.66256197e-09] [-1.29244105e-09 -3.48841843e-09 1.66256197e-09] [ 1.29244105e-09 3.48841843e-09 1.66256197e-09] [ 1.29244105e-09 -3.48841843e-09 -1.66256197e-09] [-1.29244105e-09 3.48841843e-09 -1.66256197e-09] [ 1.29244105e-09 3.48841843e-09 -1.66256197e-09] [-1.29244105e-09 -3.48841843e-09 -1.66256197e-09] [-1.29244105e-09 3.48841843e-09 1.66256197e-09] [ 1.29244105e-09 -3.48841843e-09 1.66256197e-09] [ 1.29244105e-09 3.48841843e-09 -1.66256197e-09] [-1.29244105e-09 -3.48841843e-09 -1.66256197e-09] [-1.29244105e-09 3.48841843e-09 1.66256197e-09] [ 1.29244105e-09 -3.48841843e-09 1.66256197e-09] [ 9.88936505e-10 2.00885956e-09 2.36481884e-09] [-9.88936505e-10 -2.00885956e-09 2.36481884e-09] [-9.88936505e-10 2.00885956e-09 -2.36481884e-09] [ 9.88936505e-10 -2.00885956e-09 -2.36481884e-09] [ 9.88936505e-10 2.00885956e-09 2.36481884e-09] [-9.88936505e-10 -2.00885956e-09 2.36481884e-09] [-9.88936505e-10 2.00885956e-09 -2.36481884e-09] [ 9.88936505e-10 -2.00885956e-09 -2.36481884e-09] [-9.88936505e-10 -2.00885956e-09 -2.36481884e-09] [ 9.88936505e-10 2.00885956e-09 -2.36481884e-09] [ 9.88936505e-10 -2.00885956e-09 2.36481884e-09] [-9.88936505e-10 2.00885956e-09 2.36481884e-09] [-9.88936505e-10 -2.00885956e-09 -2.36481884e-09] [ 9.88936505e-10 2.00885956e-09 -2.36481884e-09] [ 9.88936505e-10 -2.00885956e-09 2.36481884e-09] [-9.88936505e-10 2.00885956e-09 2.36481884e-09] [-5.84795887e-09 -1.45138130e-10 2.10830527e-09] [ 5.84795887e-09 1.45138130e-10 2.10830527e-09] [ 5.84795887e-09 -1.45138130e-10 -2.10830527e-09] [-5.84795887e-09 1.45138130e-10 -2.10830527e-09] [-5.84795887e-09 -1.45138130e-10 2.10830527e-09] [ 5.84795887e-09 1.45138130e-10 2.10830527e-09] [ 5.84795887e-09 -1.45138130e-10 -2.10830527e-09] [-5.84795887e-09 1.45138130e-10 -2.10830527e-09] [ 5.84795887e-09 1.45138130e-10 -2.10830527e-09] [-5.84795887e-09 -1.45138130e-10 -2.10830527e-09] [-5.84795887e-09 1.45138130e-10 2.10830527e-09] [ 5.84795887e-09 -1.45138130e-10 2.10830527e-09] [ 5.84795887e-09 1.45138130e-10 -2.10830527e-09] [-5.84795887e-09 -1.45138130e-10 -2.10830527e-09] [-5.84795887e-09 1.45138130e-10 2.10830527e-09] [ 5.84795887e-09 -1.45138130e-10 2.10830527e-09] [ 2.60326950e-09 -1.84930035e-09 3.74425882e-09] [-2.60326950e-09 1.84930035e-09 3.74425882e-09] [-2.60326950e-09 -1.84930035e-09 -3.74425882e-09] [ 2.60326950e-09 1.84930035e-09 -3.74425882e-09] [ 2.60326950e-09 -1.84930035e-09 3.74425882e-09] [-2.60326950e-09 1.84930035e-09 3.74425882e-09] [-2.60326950e-09 -1.84930035e-09 -3.74425882e-09] [ 2.60326950e-09 1.84930035e-09 -3.74425882e-09] [-2.60326950e-09 1.84930035e-09 -3.74425882e-09] [ 2.60326950e-09 -1.84930035e-09 -3.74425882e-09] [ 2.60326950e-09 1.84930035e-09 3.74425882e-09] [-2.60326950e-09 -1.84930035e-09 3.74425882e-09] [-2.60326950e-09 1.84930035e-09 -3.74425882e-09] [ 2.60326950e-09 -1.84930035e-09 -3.74425882e-09] [ 2.60326950e-09 1.84930035e-09 3.74425882e-09] [-2.60326950e-09 -1.84930035e-09 3.74425882e-09] [ 1.62082553e-09 -2.60888050e-09 -7.09410319e-09] [-1.62082553e-09 2.60888050e-09 -7.09410319e-09] [-1.62082553e-09 -2.60888050e-09 7.09410319e-09] [ 1.62082553e-09 2.60888050e-09 7.09410319e-09] [ 1.62082553e-09 -2.60888050e-09 -7.09410319e-09] [-1.62082553e-09 2.60888050e-09 -7.09410319e-09] [-1.62082553e-09 -2.60888050e-09 7.09410319e-09] [ 1.62082553e-09 2.60888050e-09 7.09410319e-09] [-1.62082553e-09 2.60888050e-09 7.09410319e-09] [ 1.62082553e-09 -2.60888050e-09 7.09410319e-09] [ 1.62082553e-09 2.60888050e-09 -7.09410319e-09] [-1.62082553e-09 -2.60888050e-09 -7.09410319e-09] [-1.62082553e-09 2.60888050e-09 7.09410319e-09] [ 1.62082553e-09 -2.60888050e-09 7.09410319e-09] [ 1.62082553e-09 2.60888050e-09 -7.09410319e-09] [-1.62082553e-09 -2.60888050e-09 -7.09410319e-09]] stress = [-1.35992151e-11 -1.31958425e-10 -4.56788944e-11 -1.17570031e-33 0.00000000e+00 0.00000000e+00] energy per atom = -5.598937904407408 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0