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_1989_SiC__MO_171585019474_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 16:56:50 -803.237637 3.4620 BFGS: 1 16:56:50 -806.037627 4.4606 BFGS: 2 16:56:50 -808.908135 1.8988 BFGS: 3 16:56:50 -811.093589 1.4418 BFGS: 4 16:56:50 -812.523108 1.0019 BFGS: 5 16:56:51 -812.731860 0.7554 BFGS: 6 16:56:51 -812.847822 0.3316 BFGS: 7 16:56:51 -812.896643 0.2465 BFGS: 8 16:56:51 -812.940592 0.2184 BFGS: 9 16:56:51 -812.962404 0.2185 BFGS: 10 16:56:51 -812.987545 0.2118 BFGS: 11 16:56:51 -813.012569 0.2029 BFGS: 12 16:56:51 -813.024224 0.1971 BFGS: 13 16:56:51 -813.029642 0.1984 BFGS: 14 16:56:51 -813.031928 0.2003 BFGS: 15 16:56:51 -813.035689 0.2022 BFGS: 16 16:56:52 -813.041715 0.2017 BFGS: 17 16:56:52 -813.051380 0.1969 BFGS: 18 16:56:52 -813.060862 0.1902 BFGS: 19 16:56:52 -813.070899 0.1829 BFGS: 20 16:56:52 -813.081452 0.1753 BFGS: 21 16:56:52 -813.092389 0.1677 BFGS: 22 16:56:52 -813.103588 0.1602 BFGS: 23 16:56:52 -813.114939 0.1528 BFGS: 24 16:56:52 -813.126348 0.1455 BFGS: 25 16:56:52 -813.137733 0.1383 BFGS: 26 16:56:53 -813.149023 0.1333 BFGS: 27 16:56:53 -813.160158 0.1286 BFGS: 28 16:56:53 -813.171084 0.1235 BFGS: 29 16:56:53 -813.181757 0.1181 BFGS: 30 16:56:53 -813.192137 0.1124 BFGS: 31 16:56:53 -813.202192 0.1066 BFGS: 32 16:56:53 -813.211891 0.1006 BFGS: 33 16:56:53 -813.221208 0.0945 BFGS: 34 16:56:53 -813.230119 0.0884 BFGS: 35 16:56:53 -813.238602 0.0836 BFGS: 36 16:56:53 -813.246637 0.0802 BFGS: 37 16:56:53 -813.254205 0.0764 BFGS: 38 16:56:53 -813.261288 0.0723 BFGS: 39 16:56:53 -813.267868 0.0678 BFGS: 40 16:56:53 -813.273928 0.0635 BFGS: 41 16:56:53 -813.279452 0.0595 BFGS: 42 16:56:53 -813.284423 0.0550 BFGS: 43 16:56:53 -813.288824 0.0502 BFGS: 44 16:56:54 -813.292637 0.0449 BFGS: 45 16:56:54 -813.295844 0.0392 BFGS: 46 16:56:54 -813.298427 0.0331 BFGS: 47 16:56:54 -813.300361 0.0264 BFGS: 48 16:56:54 -813.301620 0.0189 BFGS: 49 16:56:54 -813.302164 0.0100 BFGS: 50 16:56:54 -813.302224 0.0088 BFGS: 51 16:56:54 -813.302367 0.0085 BFGS: 52 16:56:54 -813.302408 0.0074 BFGS: 53 16:56:54 -813.302417 0.0066 BFGS: 54 16:56:54 -813.302420 0.0064 BFGS: 55 16:56:55 -813.302426 0.0063 BFGS: 56 16:56:55 -813.302434 0.0063 BFGS: 57 16:56:55 -813.302443 0.0067 BFGS: 58 16:56:55 -813.302451 0.0071 BFGS: 59 16:56:55 -813.302461 0.0074 BFGS: 60 16:56:55 -813.302480 0.0077 BFGS: 61 16:56:55 -813.302522 0.0077 BFGS: 62 16:56:55 -813.302604 0.0067 BFGS: 63 16:56:56 -813.302716 0.0051 BFGS: 64 16:56:56 -813.302798 0.0040 BFGS: 65 16:56:56 -813.302825 0.0020 BFGS: 66 16:56:56 -813.302829 0.0009 BFGS: 67 16:56:56 -813.302829 0.0005 BFGS: 68 16:56:56 -813.302830 0.0002 BFGS: 69 16:56:56 -813.302830 0.0001 BFGS: 70 16:56:56 -813.302830 0.0000 BFGS: 71 16:56:56 -813.302830 0.0000 BFGS: 72 16:56:57 -813.302830 0.0000 BFGS: 73 16:56:57 -813.302830 0.0000 BFGS: 74 16:56:57 -813.302830 0.0000 BFGS: 75 16:56:57 -813.302830 0.0000 BFGS: 76 16:56:57 -813.302830 0.0000 BFGS: 77 16:56:57 -813.302830 0.0000 BFGS: 78 16:56:57 -813.302830 0.0000 BFGS: 79 16:56:57 -813.302830 0.0000 Minimization converged after 79 steps. Maximum force component: 6.594672115681211e-09 eV/Angstrom Maximum stress component: 7.992095374514527e-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] [0.00000000e+00 4.12626165e-01 8.78386186e-02] [0.00000000e+00 5.87373835e-01 9.12161381e-01] [1.16127657e-35 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([[16.998788347576934, 0.0, 0.0], [0.0, 9.186870782762204, -9.185889403166647e-34], [0.0, 2.2554480737365586e-31, 9.247774109869946]]) forces = [[ 0.00000000e+00 -2.85878286e-09 2.88404098e-09] [ 0.00000000e+00 2.85878286e-09 2.88404098e-09] [ 0.00000000e+00 -2.85878286e-09 -2.88404098e-09] [ 0.00000000e+00 2.85878286e-09 -2.88404098e-09] [ 0.00000000e+00 -2.85878286e-09 2.88404098e-09] [ 0.00000000e+00 2.85878286e-09 2.88404098e-09] [ 0.00000000e+00 -2.85878286e-09 -2.88404098e-09] [ 0.00000000e+00 2.85878286e-09 -2.88404098e-09] [ 6.28592177e-09 -1.61341328e-09 1.61324093e-43] [-6.28592177e-09 1.61341328e-09 -1.61324093e-43] [-6.28592177e-09 -1.61341328e-09 1.61324093e-43] [ 6.28592177e-09 1.61341328e-09 -1.61324093e-43] [ 6.28592177e-09 -1.61341328e-09 1.61324093e-43] [-6.28592177e-09 1.61341328e-09 4.55950466e-31] [-6.28592177e-09 -1.61341328e-09 -9.11900932e-31] [ 6.28592177e-09 1.61341328e-09 9.11900932e-31] [-4.77402510e-09 -1.35884310e-30 2.79889985e-10] [ 4.77402510e-09 6.82626241e-42 2.79889985e-10] [ 4.77402510e-09 9.05895400e-31 -2.79889985e-10] [-4.77402510e-09 2.26473850e-30 -2.79889985e-10] [-4.77402510e-09 -9.05895400e-31 2.79889985e-10] [ 4.77402510e-09 6.82626241e-42 2.79889985e-10] [ 4.77402510e-09 9.05895400e-31 -2.79889985e-10] [-4.77402510e-09 9.05895400e-31 -2.79889985e-10] [ 1.13479075e-09 -6.43210950e-10 -4.34338415e-09] [-1.13479075e-09 6.43210950e-10 -4.34338415e-09] [-1.13479075e-09 -6.43210950e-10 4.34338415e-09] [ 1.13479075e-09 6.43210950e-10 4.34338415e-09] [ 1.13479075e-09 -6.43210950e-10 -4.34338415e-09] [-1.13479075e-09 6.43210950e-10 -4.34338415e-09] [-1.13479075e-09 -6.43210950e-10 4.34338415e-09] [ 1.13479075e-09 6.43210950e-10 4.34338415e-09] [-1.13479075e-09 6.43210950e-10 4.34338415e-09] [ 1.13479075e-09 -6.43210950e-10 4.34338415e-09] [ 1.13479075e-09 6.43210950e-10 -4.34338415e-09] [-1.13479075e-09 -6.43210950e-10 -4.34338415e-09] [-1.13479075e-09 6.43210950e-10 4.34338415e-09] [ 1.13479075e-09 -6.43210950e-10 4.34338415e-09] [ 1.13479075e-09 6.43210950e-10 -4.34338415e-09] [-1.13479075e-09 -6.43210950e-10 -4.34338415e-09] [-4.62279678e-09 -2.54507418e-09 5.39270244e-10] [ 4.62279678e-09 2.54507418e-09 5.39270244e-10] [ 4.62279678e-09 -2.54507418e-09 -5.39270244e-10] [-4.62279678e-09 2.54507418e-09 -5.39270244e-10] [-4.62279678e-09 -2.54507418e-09 5.39270244e-10] [ 4.62279678e-09 2.54507418e-09 5.39270244e-10] [ 4.62279678e-09 -2.54507418e-09 -5.39270244e-10] [-4.62279678e-09 2.54507418e-09 -5.39270244e-10] [ 4.62279678e-09 2.54507418e-09 -5.39270244e-10] [-4.62279678e-09 -2.54507418e-09 -5.39270244e-10] [-4.62279678e-09 2.54507418e-09 5.39270244e-10] [ 4.62279678e-09 -2.54507418e-09 5.39270244e-10] [ 4.62279678e-09 2.54507418e-09 -5.39270244e-10] [-4.62279678e-09 -2.54507418e-09 -5.39270244e-10] [-4.62279678e-09 2.54507418e-09 5.39270244e-10] [ 4.62279678e-09 -2.54507418e-09 5.39270244e-10] [-6.59467212e-09 -3.35122609e-09 3.60775047e-09] [ 6.59467212e-09 3.35122609e-09 3.60775047e-09] [ 6.59467212e-09 -3.35122609e-09 -3.60775047e-09] [-6.59467212e-09 3.35122609e-09 -3.60775047e-09] [-6.59467212e-09 -3.35122609e-09 3.60775047e-09] [ 6.59467212e-09 3.35122609e-09 3.60775047e-09] [ 6.59467212e-09 -3.35122609e-09 -3.60775047e-09] [-6.59467212e-09 3.35122609e-09 -3.60775047e-09] [ 6.59467212e-09 3.35122609e-09 -3.60775047e-09] [-6.59467212e-09 -3.35122609e-09 -3.60775047e-09] [-6.59467212e-09 3.35122609e-09 3.60775047e-09] [ 6.59467212e-09 -3.35122609e-09 3.60775047e-09] [ 6.59467212e-09 3.35122609e-09 -3.60775047e-09] [-6.59467212e-09 -3.35122609e-09 -3.60775047e-09] [-6.59467212e-09 3.35122609e-09 3.60775047e-09] [ 6.59467212e-09 -3.35122609e-09 3.60775047e-09] [-1.58039606e-10 3.82444392e-10 -3.94739404e-09] [ 1.58039606e-10 -3.82444392e-10 -3.94739404e-09] [ 1.58039606e-10 3.82444392e-10 3.94739404e-09] [-1.58039606e-10 -3.82444392e-10 3.94739404e-09] [-1.58039606e-10 3.82444392e-10 -3.94739404e-09] [ 1.58039606e-10 -3.82444392e-10 -3.94739404e-09] [ 1.58039606e-10 3.82444392e-10 3.94739404e-09] [-1.58039606e-10 -3.82444392e-10 3.94739404e-09] [ 1.58039606e-10 -3.82444392e-10 3.94739404e-09] [-1.58039606e-10 3.82444392e-10 3.94739404e-09] [-1.58039606e-10 -3.82444392e-10 -3.94739404e-09] [ 1.58039606e-10 3.82444392e-10 -3.94739404e-09] [ 1.58039606e-10 -3.82444392e-10 3.94739404e-09] [-1.58039606e-10 3.82444392e-10 3.94739404e-09] [-1.58039606e-10 -3.82444392e-10 -3.94739404e-09] [ 1.58039606e-10 3.82444392e-10 -3.94739404e-09] [ 5.10876037e-09 4.43008185e-09 -1.28553799e-09] [-5.10876037e-09 -4.43008185e-09 -1.28553799e-09] [-5.10876037e-09 4.43008185e-09 1.28553799e-09] [ 5.10876037e-09 -4.43008185e-09 1.28553799e-09] [ 5.10876037e-09 4.43008185e-09 -1.28553799e-09] [-5.10876037e-09 -4.43008185e-09 -1.28553799e-09] [-5.10876037e-09 4.43008185e-09 1.28553799e-09] [ 5.10876037e-09 -4.43008185e-09 1.28553799e-09] [-5.10876037e-09 -4.43008185e-09 1.28553799e-09] [ 5.10876037e-09 4.43008185e-09 1.28553799e-09] [ 5.10876037e-09 -4.43008185e-09 -1.28553799e-09] [-5.10876037e-09 4.43008185e-09 -1.28553799e-09] [-5.10876037e-09 -4.43008185e-09 1.28553799e-09] [ 5.10876037e-09 4.43008185e-09 1.28553799e-09] [ 5.10876037e-09 -4.43008185e-09 -1.28553799e-09] [-5.10876037e-09 4.43008185e-09 -1.28553799e-09] [-3.36575489e-09 -5.00899622e-09 2.93795048e-09] [ 3.36575489e-09 5.00899622e-09 2.93795048e-09] [ 3.36575489e-09 -5.00899622e-09 -2.93795048e-09] [-3.36575489e-09 5.00899622e-09 -2.93795048e-09] [-3.36575489e-09 -5.00899622e-09 2.93795048e-09] [ 3.36575489e-09 5.00899622e-09 2.93795048e-09] [ 3.36575489e-09 -5.00899622e-09 -2.93795048e-09] [-3.36575489e-09 5.00899622e-09 -2.93795048e-09] [ 3.36575489e-09 5.00899622e-09 -2.93795048e-09] [-3.36575489e-09 -5.00899622e-09 -2.93795048e-09] [-3.36575489e-09 5.00899622e-09 2.93795048e-09] [ 3.36575489e-09 -5.00899622e-09 2.93795048e-09] [ 3.36575489e-09 5.00899622e-09 -2.93795048e-09] [-3.36575489e-09 -5.00899622e-09 -2.93795048e-09] [-3.36575489e-09 5.00899622e-09 2.93795048e-09] [ 3.36575489e-09 -5.00899622e-09 2.93795048e-09]] stress = [-7.99209537e-11 -3.55170345e-11 7.23142747e-11 2.65336939e-42 0.00000000e+00 0.00000000e+00] energy per atom = -6.77752357979484 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0