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: Tersoff_LAMMPS_Tersoff_1988_C__MO_579868029681_004 ==== 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 17:04:19 -803.237637 3.462026 BFGS: 1 17:04:20 -806.037627 4.460551 BFGS: 2 17:04:21 -808.908135 1.898814 BFGS: 3 17:04:22 -811.093589 1.441774 BFGS: 4 17:04:23 -812.523108 1.001891 BFGS: 5 17:04:24 -812.731860 0.755377 BFGS: 6 17:04:25 -812.847822 0.331615 BFGS: 7 17:04:25 -812.896643 0.246477 BFGS: 8 17:04:26 -812.940592 0.218393 BFGS: 9 17:04:27 -812.962404 0.218484 BFGS: 10 17:04:27 -812.987545 0.211838 BFGS: 11 17:04:28 -813.012569 0.202907 BFGS: 12 17:04:29 -813.024224 0.197051 BFGS: 13 17:04:30 -813.029642 0.198368 BFGS: 14 17:04:31 -813.031928 0.200344 BFGS: 15 17:04:32 -813.035689 0.202188 BFGS: 16 17:04:33 -813.041715 0.201685 BFGS: 17 17:04:33 -813.051380 0.196920 BFGS: 18 17:04:34 -813.060862 0.190225 BFGS: 19 17:04:34 -813.070899 0.182895 BFGS: 20 17:04:35 -813.081452 0.175317 BFGS: 21 17:04:36 -813.092389 0.167740 BFGS: 22 17:04:37 -813.103588 0.160218 BFGS: 23 17:04:39 -813.114939 0.152804 BFGS: 24 17:04:40 -813.126348 0.145506 BFGS: 25 17:04:41 -813.137733 0.138336 BFGS: 26 17:04:42 -813.149023 0.133321 BFGS: 27 17:04:42 -813.160158 0.128611 BFGS: 28 17:04:43 -813.171084 0.123505 BFGS: 29 17:04:44 -813.181757 0.118076 BFGS: 30 17:04:46 -813.192137 0.112409 BFGS: 31 17:04:47 -813.202192 0.106558 BFGS: 32 17:04:48 -813.211891 0.100576 BFGS: 33 17:04:50 -813.221208 0.094499 BFGS: 34 17:04:51 -813.230119 0.088361 BFGS: 35 17:04:51 -813.238602 0.083595 BFGS: 36 17:04:52 -813.246637 0.080190 BFGS: 37 17:04:53 -813.254205 0.076413 BFGS: 38 17:04:53 -813.261288 0.072281 BFGS: 39 17:04:54 -813.267868 0.067810 BFGS: 40 17:04:55 -813.273928 0.063536 BFGS: 41 17:04:55 -813.279452 0.059456 BFGS: 42 17:04:56 -813.284423 0.055000 BFGS: 43 17:04:57 -813.288824 0.050160 BFGS: 44 17:04:58 -813.292637 0.044918 BFGS: 45 17:04:59 -813.295844 0.039246 BFGS: 46 17:05:00 -813.298427 0.033091 BFGS: 47 17:05:01 -813.300361 0.026359 BFGS: 48 17:05:02 -813.301620 0.018850 BFGS: 49 17:05:02 -813.302164 0.009973 BFGS: 50 17:05:03 -813.302224 0.008758 BFGS: 51 17:05:04 -813.302367 0.008519 BFGS: 52 17:05:05 -813.302408 0.007382 BFGS: 53 17:05:06 -813.302417 0.006603 BFGS: 54 17:05:06 -813.302420 0.006422 BFGS: 55 17:05:07 -813.302426 0.006268 BFGS: 56 17:05:08 -813.302434 0.006331 BFGS: 57 17:05:08 -813.302443 0.006663 BFGS: 58 17:05:09 -813.302451 0.007072 BFGS: 59 17:05:09 -813.302461 0.007440 BFGS: 60 17:05:10 -813.302480 0.007738 BFGS: 61 17:05:11 -813.302522 0.007721 BFGS: 62 17:05:12 -813.302604 0.006749 BFGS: 63 17:05:12 -813.302716 0.005140 BFGS: 64 17:05:13 -813.302798 0.004009 BFGS: 65 17:05:13 -813.302825 0.001976 BFGS: 66 17:05:14 -813.302829 0.000880 BFGS: 67 17:05:15 -813.302829 0.000537 BFGS: 68 17:05:16 -813.302830 0.000160 BFGS: 69 17:05:17 -813.302830 0.000066 BFGS: 70 17:05:17 -813.302830 0.000045 BFGS: 71 17:05:18 -813.302830 0.000019 BFGS: 72 17:05:18 -813.302830 0.000005 BFGS: 73 17:05:19 -813.302830 0.000002 BFGS: 74 17:05:19 -813.302830 0.000001 BFGS: 75 17:05:21 -813.302830 0.000001 BFGS: 76 17:05:22 -813.302830 0.000000 BFGS: 77 17:05:23 -813.302830 0.000000 BFGS: 78 17:05:23 -813.302830 0.000000 BFGS: 79 17:05:24 -813.302830 0.000000 Minimization converged after 79 steps. Maximum force component: 6.594720635896834e-09 eV/Angstrom Maximum stress component: 7.992282212509858e-11 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 5.87373835e-01 8.78386186e-02] [8.36954848e-36 4.12626165e-01 8.78386186e-02] [5.51015215e-36 5.87373835e-01 9.12161381e-01] [0.00000000e+00 4.12626165e-01 9.12161381e-01] [5.00000000e-01 8.73738352e-02 5.87838619e-01] [5.00000000e-01 9.12626165e-01 5.87838619e-01] [5.00000000e-01 8.73738352e-02 4.12161381e-01] [5.00000000e-01 9.12626165e-01 4.12161381e-01] [7.87822932e-01 9.20383150e-01 1.94349764e-16] [2.12177068e-01 7.96168496e-02 1.94349764e-16] [2.12177068e-01 9.20383150e-01 1.94349764e-16] [7.87822932e-01 7.96168496e-02 1.94349764e-16] [2.87822932e-01 4.20383150e-01 5.00000000e-01] [7.12177068e-01 5.79616850e-01 5.00000000e-01] [7.12177068e-01 4.20383150e-01 5.00000000e-01] [2.87822932e-01 5.79616850e-01 5.00000000e-01] [9.52312352e-01 0.00000000e+00 4.13204791e-01] [4.76876476e-02 0.00000000e+00 4.13204791e-01] [4.76876476e-02 0.00000000e+00 5.86795209e-01] [9.52312352e-01 0.00000000e+00 5.86795209e-01] [4.52312352e-01 5.00000000e-01 9.13204791e-01] [5.47687648e-01 5.00000000e-01 9.13204791e-01] [5.47687648e-01 5.00000000e-01 8.67952086e-02] [4.52312352e-01 5.00000000e-01 8.67952086e-02] [3.41534870e-01 4.19043939e-01 7.58326309e-01] [6.58465130e-01 5.80956061e-01 7.58326309e-01] [6.58465130e-01 4.19043939e-01 2.41673691e-01] [3.41534870e-01 5.80956061e-01 2.41673691e-01] [8.41534870e-01 9.19043939e-01 2.58326309e-01] [1.58465130e-01 8.09560607e-02 2.58326309e-01] [1.58465130e-01 9.19043939e-01 7.41673691e-01] [8.41534870e-01 8.09560607e-02 7.41673691e-01] [6.58465130e-01 5.80956061e-01 2.41673691e-01] [3.41534870e-01 4.19043939e-01 2.41673691e-01] [3.41534870e-01 5.80956061e-01 7.58326309e-01] [6.58465130e-01 4.19043939e-01 7.58326309e-01] [1.58465130e-01 8.09560607e-02 7.41673691e-01] [8.41534870e-01 9.19043939e-01 7.41673691e-01] [8.41534870e-01 8.09560607e-02 2.58326309e-01] [1.58465130e-01 9.19043939e-01 2.58326309e-01] [4.11736806e-01 3.69828330e-01 8.41749573e-01] [5.88263194e-01 6.30171670e-01 8.41749573e-01] [5.88263194e-01 3.69828330e-01 1.58250427e-01] [4.11736806e-01 6.30171670e-01 1.58250427e-01] [9.11736806e-01 8.69828330e-01 3.41749573e-01] [8.82631942e-02 1.30171670e-01 3.41749573e-01] [8.82631942e-02 8.69828330e-01 6.58250427e-01] [9.11736806e-01 1.30171670e-01 6.58250427e-01] [5.88263194e-01 6.30171670e-01 1.58250427e-01] [4.11736806e-01 3.69828330e-01 1.58250427e-01] [4.11736806e-01 6.30171670e-01 8.41749573e-01] [5.88263194e-01 3.69828330e-01 8.41749573e-01] [8.82631942e-02 1.30171670e-01 6.58250427e-01] [9.11736806e-01 8.69828330e-01 6.58250427e-01] [9.11736806e-01 1.30171670e-01 3.41749573e-01] [8.82631942e-02 8.69828330e-01 3.41749573e-01] [3.15847016e-01 3.38994932e-01 6.30771439e-01] [6.84152984e-01 6.61005068e-01 6.30771439e-01] [6.84152984e-01 3.38994932e-01 3.69228561e-01] [3.15847016e-01 6.61005068e-01 3.69228561e-01] [8.15847016e-01 8.38994932e-01 1.30771439e-01] [1.84152984e-01 1.61005068e-01 1.30771439e-01] [1.84152984e-01 8.38994932e-01 8.69228561e-01] [8.15847016e-01 1.61005068e-01 8.69228561e-01] [6.84152984e-01 6.61005068e-01 3.69228561e-01] [3.15847016e-01 3.38994932e-01 3.69228561e-01] [3.15847016e-01 6.61005068e-01 6.30771439e-01] [6.84152984e-01 3.38994932e-01 6.30771439e-01] [1.84152984e-01 1.61005068e-01 8.69228561e-01] [8.15847016e-01 8.38994932e-01 8.69228561e-01] [8.15847016e-01 1.61005068e-01 1.30771439e-01] [1.84152984e-01 8.38994932e-01 1.30771439e-01] [4.56384636e-01 2.44383571e-01 7.91581897e-01] [5.43615364e-01 7.55616429e-01 7.91581897e-01] [5.43615364e-01 2.44383571e-01 2.08418103e-01] [4.56384636e-01 7.55616429e-01 2.08418103e-01] [9.56384636e-01 7.44383571e-01 2.91581897e-01] [4.36153642e-02 2.55616429e-01 2.91581897e-01] [4.36153642e-02 7.44383571e-01 7.08418103e-01] [9.56384636e-01 2.55616429e-01 7.08418103e-01] [5.43615364e-01 7.55616429e-01 2.08418103e-01] [4.56384636e-01 2.44383571e-01 2.08418103e-01] [4.56384636e-01 7.55616429e-01 7.91581897e-01] [5.43615364e-01 2.44383571e-01 7.91581897e-01] [4.36153642e-02 2.55616429e-01 7.08418103e-01] [9.56384636e-01 7.44383571e-01 7.08418103e-01] [9.56384636e-01 2.55616429e-01 2.91581897e-01] [4.36153642e-02 7.44383571e-01 2.91581897e-01] [3.61289984e-01 2.08002814e-01 5.81030806e-01] [6.38710016e-01 7.91997186e-01 5.81030806e-01] [6.38710016e-01 2.08002814e-01 4.18969194e-01] [3.61289984e-01 7.91997186e-01 4.18969194e-01] [8.61289984e-01 7.08002814e-01 8.10308061e-02] [1.38710016e-01 2.91997186e-01 8.10308061e-02] [1.38710016e-01 7.08002814e-01 9.18969194e-01] [8.61289984e-01 2.91997186e-01 9.18969194e-01] [6.38710016e-01 7.91997186e-01 4.18969194e-01] [3.61289984e-01 2.08002814e-01 4.18969194e-01] [3.61289984e-01 7.91997186e-01 5.81030806e-01] [6.38710016e-01 2.08002814e-01 5.81030806e-01] [1.38710016e-01 2.91997186e-01 9.18969194e-01] [8.61289984e-01 7.08002814e-01 9.18969194e-01] [8.61289984e-01 2.91997186e-01 8.10308061e-02] [1.38710016e-01 7.08002814e-01 8.10308061e-02] [4.29727465e-01 1.59223903e-01 6.62669055e-01] [5.70272535e-01 8.40776097e-01 6.62669055e-01] [5.70272535e-01 1.59223903e-01 3.37330945e-01] [4.29727465e-01 8.40776097e-01 3.37330945e-01] [9.29727465e-01 6.59223903e-01 1.62669055e-01] [7.02725352e-02 3.40776097e-01 1.62669055e-01] [7.02725352e-02 6.59223903e-01 8.37330945e-01] [9.29727465e-01 3.40776097e-01 8.37330945e-01] [5.70272535e-01 8.40776097e-01 3.37330945e-01] [4.29727465e-01 1.59223903e-01 3.37330945e-01] [4.29727465e-01 8.40776097e-01 6.62669055e-01] [5.70272535e-01 1.59223903e-01 6.62669055e-01] [7.02725352e-02 3.40776097e-01 8.37330945e-01] [9.29727465e-01 6.59223903e-01 8.37330945e-01] [9.29727465e-01 3.40776097e-01 1.62669055e-01] [7.02725352e-02 6.59223903e-01 1.62669055e-01]] cellpar = Cell([[16.998788347577012, 0.0, 0.0], [0.0, 9.186870782762208, -9.186185255552625e-34], [0.0, 2.2554459058775606e-31, 9.247774109869951]]) forces = [[ 0.00000000e+00 -2.85881681e-09 2.88399102e-09] [ 0.00000000e+00 2.85881681e-09 2.88399102e-09] [ 0.00000000e+00 -2.85881681e-09 -2.88399102e-09] [ 0.00000000e+00 2.85881681e-09 -2.88399102e-09] [ 0.00000000e+00 -2.85881681e-09 2.88399102e-09] [ 0.00000000e+00 2.85881681e-09 2.88399102e-09] [ 0.00000000e+00 -2.85881681e-09 -2.88399102e-09] [ 0.00000000e+00 2.85881681e-09 -2.88399102e-09] [ 6.28595754e-09 -1.61342112e-09 1.61330072e-43] [-6.28595754e-09 1.61342112e-09 -1.61330072e-43] [-6.28595754e-09 -1.61342112e-09 -4.55950466e-31] [ 6.28595754e-09 1.61342112e-09 -1.61330072e-43] [ 6.28595754e-09 -1.61342112e-09 1.61330072e-43] [-6.28595754e-09 1.61342112e-09 -1.61330072e-43] [-6.28595754e-09 -1.61342112e-09 1.61330072e-43] [ 6.28595754e-09 1.61342112e-09 -1.61330072e-43] [-4.77408475e-09 6.82742871e-42 2.79938075e-10] [ 4.77408475e-09 -9.05895400e-31 2.79938075e-10] [ 4.77408475e-09 9.05895400e-31 -2.79938075e-10] [-4.77408475e-09 -6.82742871e-42 -2.79938075e-10] [-4.77408475e-09 6.82742871e-42 2.79938075e-10] [ 4.77408475e-09 -9.05895400e-31 2.79938075e-10] [ 4.77408475e-09 9.05895400e-31 -2.79938075e-10] [-4.77408475e-09 -6.82742871e-42 -2.79938075e-10] [ 1.13476114e-09 -6.43127843e-10 -4.34333994e-09] [-1.13476114e-09 6.43127843e-10 -4.34333994e-09] [-1.13476114e-09 -6.43127843e-10 4.34333994e-09] [ 1.13476114e-09 6.43127843e-10 4.34333994e-09] [ 1.13476114e-09 -6.43127843e-10 -4.34333994e-09] [-1.13476114e-09 6.43127843e-10 -4.34333994e-09] [-1.13476114e-09 -6.43127843e-10 4.34333994e-09] [ 1.13476114e-09 6.43127843e-10 4.34333994e-09] [-1.13476114e-09 6.43127843e-10 4.34333994e-09] [ 1.13476114e-09 -6.43127843e-10 4.34333994e-09] [ 1.13476114e-09 6.43127843e-10 -4.34333994e-09] [-1.13476114e-09 -6.43127843e-10 -4.34333994e-09] [-1.13476114e-09 6.43127843e-10 4.34333994e-09] [ 1.13476114e-09 -6.43127843e-10 4.34333994e-09] [ 1.13476114e-09 6.43127843e-10 -4.34333994e-09] [-1.13476114e-09 -6.43127843e-10 -4.34333994e-09] [-4.62278672e-09 -2.54514972e-09 5.39186043e-10] [ 4.62278672e-09 2.54514972e-09 5.39186043e-10] [ 4.62278672e-09 -2.54514972e-09 -5.39186043e-10] [-4.62278672e-09 2.54514972e-09 -5.39186043e-10] [-4.62278672e-09 -2.54514972e-09 5.39186043e-10] [ 4.62278672e-09 2.54514972e-09 5.39186043e-10] [ 4.62278672e-09 -2.54514972e-09 -5.39186043e-10] [-4.62278672e-09 2.54514972e-09 -5.39186043e-10] [ 4.62278672e-09 2.54514972e-09 -5.39186043e-10] [-4.62278672e-09 -2.54514972e-09 -5.39186043e-10] [-4.62278672e-09 2.54514972e-09 5.39186043e-10] [ 4.62278672e-09 -2.54514972e-09 5.39186043e-10] [ 4.62278672e-09 2.54514972e-09 -5.39186043e-10] [-4.62278672e-09 -2.54514972e-09 -5.39186043e-10] [-4.62278672e-09 2.54514972e-09 5.39186043e-10] [ 4.62278672e-09 -2.54514972e-09 5.39186043e-10] [-6.59472064e-09 -3.35113220e-09 3.60770953e-09] [ 6.59472064e-09 3.35113220e-09 3.60770953e-09] [ 6.59472064e-09 -3.35113220e-09 -3.60770953e-09] [-6.59472064e-09 3.35113220e-09 -3.60770953e-09] [-6.59472064e-09 -3.35113220e-09 3.60770953e-09] [ 6.59472064e-09 3.35113220e-09 3.60770953e-09] [ 6.59472064e-09 -3.35113220e-09 -3.60770953e-09] [-6.59472064e-09 3.35113220e-09 -3.60770953e-09] [ 6.59472064e-09 3.35113220e-09 -3.60770953e-09] [-6.59472064e-09 -3.35113220e-09 -3.60770953e-09] [-6.59472064e-09 3.35113220e-09 3.60770953e-09] [ 6.59472064e-09 -3.35113220e-09 3.60770953e-09] [ 6.59472064e-09 3.35113220e-09 -3.60770953e-09] [-6.59472064e-09 -3.35113220e-09 -3.60770953e-09] [-6.59472064e-09 3.35113220e-09 3.60770953e-09] [ 6.59472064e-09 -3.35113220e-09 3.60770953e-09] [-1.57959260e-10 3.82452833e-10 -3.94729217e-09] [ 1.57959260e-10 -3.82452833e-10 -3.94729217e-09] [ 1.57959260e-10 3.82452833e-10 3.94729217e-09] [-1.57959260e-10 -3.82452833e-10 3.94729217e-09] [-1.57959260e-10 3.82452833e-10 -3.94729217e-09] [ 1.57959260e-10 -3.82452833e-10 -3.94729217e-09] [ 1.57959260e-10 3.82452833e-10 3.94729217e-09] [-1.57959260e-10 -3.82452833e-10 3.94729217e-09] [ 1.57959260e-10 -3.82452833e-10 3.94729217e-09] [-1.57959260e-10 3.82452833e-10 3.94729217e-09] [-1.57959260e-10 -3.82452833e-10 -3.94729217e-09] [ 1.57959260e-10 3.82452833e-10 -3.94729217e-09] [ 1.57959260e-10 -3.82452833e-10 3.94729217e-09] [-1.57959260e-10 3.82452833e-10 3.94729217e-09] [-1.57959260e-10 -3.82452833e-10 -3.94729217e-09] [ 1.57959260e-10 3.82452833e-10 -3.94729217e-09] [ 5.10878731e-09 4.42998344e-09 -1.28562501e-09] [-5.10878731e-09 -4.42998344e-09 -1.28562501e-09] [-5.10878731e-09 4.42998344e-09 1.28562501e-09] [ 5.10878731e-09 -4.42998344e-09 1.28562501e-09] [ 5.10878731e-09 4.42998344e-09 -1.28562501e-09] [-5.10878731e-09 -4.42998344e-09 -1.28562501e-09] [-5.10878731e-09 4.42998344e-09 1.28562501e-09] [ 5.10878731e-09 -4.42998344e-09 1.28562501e-09] [-5.10878731e-09 -4.42998344e-09 1.28562501e-09] [ 5.10878731e-09 4.42998344e-09 1.28562501e-09] [ 5.10878731e-09 -4.42998344e-09 -1.28562501e-09] [-5.10878731e-09 4.42998344e-09 -1.28562501e-09] [-5.10878731e-09 -4.42998344e-09 1.28562501e-09] [ 5.10878731e-09 4.42998344e-09 1.28562501e-09] [ 5.10878731e-09 -4.42998344e-09 -1.28562501e-09] [-5.10878731e-09 4.42998344e-09 -1.28562501e-09] [-3.36587057e-09 -5.00894002e-09 2.93794784e-09] [ 3.36587057e-09 5.00894002e-09 2.93794784e-09] [ 3.36587057e-09 -5.00894002e-09 -2.93794784e-09] [-3.36587057e-09 5.00894002e-09 -2.93794784e-09] [-3.36587057e-09 -5.00894002e-09 2.93794784e-09] [ 3.36587057e-09 5.00894002e-09 2.93794784e-09] [ 3.36587057e-09 -5.00894002e-09 -2.93794784e-09] [-3.36587057e-09 5.00894002e-09 -2.93794784e-09] [ 3.36587057e-09 5.00894002e-09 -2.93794784e-09] [-3.36587057e-09 -5.00894002e-09 -2.93794784e-09] [-3.36587057e-09 5.00894002e-09 2.93794784e-09] [ 3.36587057e-09 -5.00894002e-09 2.93794784e-09] [ 3.36587057e-09 5.00894002e-09 -2.93794784e-09] [-3.36587057e-09 -5.00894002e-09 -2.93794784e-09] [-3.36587057e-09 5.00894002e-09 2.93794784e-09] [ 3.36587057e-09 -5.00894002e-09 2.93794784e-09]] stress = [-7.99228221e-11 -3.55167344e-11 7.23151824e-11 -4.64264650e-33 0.00000000e+00 0.00000000e+00] energy per atom = -6.777523579794841 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0