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: MEAM_LAMMPS_NouranianTschoppGwaltney_2014_CH__MO_354152387712_002 ==== 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 21:20:11 -728.953655 1.366837 BFGS: 1 21:20:11 -730.392440 1.109828 BFGS: 2 21:20:11 -732.185490 0.857486 BFGS: 3 21:20:11 -733.158645 1.026268 BFGS: 4 21:20:11 -734.276390 1.017789 BFGS: 5 21:20:11 -735.219737 0.907440 BFGS: 6 21:20:11 -735.732513 0.496565 BFGS: 7 21:20:11 -735.954464 0.479732 BFGS: 8 21:20:11 -736.390733 0.328714 BFGS: 9 21:20:11 -736.524950 0.347302 BFGS: 10 21:20:11 -736.684450 0.277239 BFGS: 11 21:20:11 -736.773264 0.232449 BFGS: 12 21:20:11 -736.886164 0.269080 BFGS: 13 21:20:11 -736.962727 0.288515 BFGS: 14 21:20:11 -737.026079 0.221499 BFGS: 15 21:20:11 -737.060241 0.180243 BFGS: 16 21:20:11 -737.083553 0.162617 BFGS: 17 21:20:11 -737.104727 0.149655 BFGS: 18 21:20:11 -737.134651 0.193497 BFGS: 19 21:20:11 -737.182926 0.185453 BFGS: 20 21:20:11 -737.244824 0.247015 BFGS: 21 21:20:12 -737.313102 0.264822 BFGS: 22 21:20:12 -737.402233 0.229150 BFGS: 23 21:20:12 -737.466134 0.265633 BFGS: 24 21:20:12 -737.503357 0.162962 BFGS: 25 21:20:12 -737.518495 0.082459 BFGS: 26 21:20:12 -737.523402 0.086825 BFGS: 27 21:20:12 -737.525793 0.088116 BFGS: 28 21:20:12 -737.528450 0.089321 BFGS: 29 21:20:12 -737.532409 0.090835 BFGS: 30 21:20:12 -737.538580 0.093246 BFGS: 31 21:20:12 -737.547958 0.096387 BFGS: 32 21:20:12 -737.561083 0.116325 BFGS: 33 21:20:12 -737.576364 0.098098 BFGS: 34 21:20:12 -737.589242 0.098629 BFGS: 35 21:20:12 -737.595850 0.081747 BFGS: 36 21:20:12 -737.599332 0.077159 BFGS: 37 21:20:12 -737.601355 0.074576 BFGS: 38 21:20:12 -737.602526 0.074068 BFGS: 39 21:20:12 -737.603381 0.073860 BFGS: 40 21:20:12 -737.604378 0.074458 BFGS: 41 21:20:12 -737.606216 0.074259 BFGS: 42 21:20:12 -737.609969 0.075191 BFGS: 43 21:20:12 -737.614624 0.084282 BFGS: 44 21:20:12 -737.619545 0.087020 BFGS: 45 21:20:12 -737.624486 0.078732 BFGS: 46 21:20:12 -737.628856 0.074653 BFGS: 47 21:20:12 -737.632176 0.074667 BFGS: 48 21:20:12 -737.634174 0.075012 BFGS: 49 21:20:12 -737.635170 0.075099 BFGS: 50 21:20:12 -737.638540 0.075264 BFGS: 51 21:20:13 -737.642419 0.074937 BFGS: 52 21:20:13 -737.646711 0.088449 BFGS: 53 21:20:13 -737.651246 0.098961 BFGS: 54 21:20:13 -737.655916 0.105882 BFGS: 55 21:20:13 -737.660659 0.110352 BFGS: 56 21:20:13 -737.665432 0.113035 BFGS: 57 21:20:13 -737.670204 0.114374 BFGS: 58 21:20:13 -737.674950 0.114669 BFGS: 59 21:20:13 -737.679648 0.114143 BFGS: 60 21:20:13 -737.684281 0.112963 BFGS: 61 21:20:13 -737.688831 0.111261 BFGS: 62 21:20:13 -737.693287 0.109145 BFGS: 63 21:20:13 -737.697637 0.106698 BFGS: 64 21:20:13 -737.701873 0.103990 BFGS: 65 21:20:13 -737.705988 0.101079 BFGS: 66 21:20:13 -737.709978 0.098010 BFGS: 67 21:20:13 -737.713839 0.094821 BFGS: 68 21:20:13 -737.717567 0.091544 BFGS: 69 21:20:13 -737.721163 0.088204 BFGS: 70 21:20:13 -737.724625 0.084823 BFGS: 71 21:20:13 -737.727953 0.081419 BFGS: 72 21:20:13 -737.731149 0.078006 BFGS: 73 21:20:13 -737.734214 0.074599 BFGS: 74 21:20:13 -737.737148 0.071208 BFGS: 75 21:20:13 -737.739954 0.067843 BFGS: 76 21:20:13 -737.742635 0.064516 BFGS: 77 21:20:13 -737.745192 0.061233 BFGS: 78 21:20:14 -737.747629 0.058006 BFGS: 79 21:20:14 -737.749947 0.054842 BFGS: 80 21:20:14 -737.752151 0.051753 BFGS: 81 21:20:14 -737.754244 0.048749 BFGS: 82 21:20:14 -737.756228 0.045843 BFGS: 83 21:20:14 -737.758109 0.043048 BFGS: 84 21:20:14 -737.759888 0.040382 BFGS: 85 21:20:14 -737.761571 0.037863 BFGS: 86 21:20:14 -737.763161 0.035513 BFGS: 87 21:20:14 -737.764664 0.033357 BFGS: 88 21:20:14 -737.766083 0.031422 BFGS: 89 21:20:14 -737.767425 0.029740 BFGS: 90 21:20:14 -737.768694 0.028338 BFGS: 91 21:20:14 -737.769896 0.027244 BFGS: 92 21:20:14 -737.771038 0.026479 BFGS: 93 21:20:14 -737.772127 0.026052 BFGS: 94 21:20:14 -737.773169 0.025960 BFGS: 95 21:20:14 -737.774173 0.026184 BFGS: 96 21:20:14 -737.775147 0.026694 BFGS: 97 21:20:14 -737.776100 0.027453 BFGS: 98 21:20:14 -737.777042 0.028416 BFGS: 99 21:20:14 -737.777983 0.029541 BFGS: 100 21:20:14 -737.778934 0.030785 BFGS: 101 21:20:15 -737.779906 0.032112 BFGS: 102 21:20:15 -737.780911 0.033487 BFGS: 103 21:20:15 -737.781961 0.034879 BFGS: 104 21:20:15 -737.783067 0.036264 BFGS: 105 21:20:15 -737.784243 0.037616 BFGS: 106 21:20:15 -737.785501 0.038914 BFGS: 107 21:20:15 -737.786855 0.040136 BFGS: 108 21:20:15 -737.788318 0.041262 BFGS: 109 21:20:15 -737.789906 0.042269 BFGS: 110 21:20:15 -737.791636 0.043133 BFGS: 111 21:20:15 -737.793526 0.043824 BFGS: 112 21:20:15 -737.795599 0.044307 BFGS: 113 21:20:15 -737.797881 0.044534 BFGS: 114 21:20:15 -737.800406 0.044439 BFGS: 115 21:20:15 -737.803216 0.043924 BFGS: 116 21:20:15 -737.806372 0.042834 BFGS: 117 21:20:15 -737.809965 0.040881 BFGS: 118 21:20:15 -737.814148 0.037433 BFGS: 119 21:20:15 -737.819234 0.030410 BFGS: 120 21:20:15 -737.823047 0.029977 BFGS: 121 21:20:15 -737.824604 0.023814 BFGS: 122 21:20:15 -737.825729 0.021958 BFGS: 123 21:20:15 -737.826701 0.021572 BFGS: 124 21:20:15 -737.827582 0.020698 BFGS: 125 21:20:16 -737.828396 0.019521 BFGS: 126 21:20:16 -737.829155 0.018274 BFGS: 127 21:20:16 -737.829870 0.017677 BFGS: 128 21:20:16 -737.830552 0.018126 BFGS: 129 21:20:16 -737.831220 0.018660 BFGS: 130 21:20:16 -737.831904 0.019249 BFGS: 131 21:20:16 -737.832666 0.019846 BFGS: 132 21:20:16 -737.833637 0.021886 BFGS: 133 21:20:16 -737.835227 0.026097 BFGS: 134 21:20:16 -737.836976 0.026168 BFGS: 135 21:20:16 -737.838212 0.023321 BFGS: 136 21:20:16 -737.839104 0.020269 BFGS: 137 21:20:16 -737.839829 0.017222 BFGS: 138 21:20:16 -737.840426 0.014194 BFGS: 139 21:20:16 -737.840906 0.011167 BFGS: 140 21:20:16 -737.841275 0.008129 BFGS: 141 21:20:16 -737.841536 0.005500 BFGS: 142 21:20:16 -737.841693 0.004771 BFGS: 143 21:20:16 -737.841753 0.004562 BFGS: 144 21:20:16 -737.841771 0.004712 BFGS: 145 21:20:16 -737.841937 0.006023 BFGS: 146 21:20:16 -737.842163 0.009442 BFGS: 147 21:20:17 -737.842510 0.011284 BFGS: 148 21:20:17 -737.842737 0.008129 BFGS: 149 21:20:17 -737.842806 0.003454 BFGS: 150 21:20:17 -737.842814 0.002555 BFGS: 151 21:20:17 -737.842816 0.002447 BFGS: 152 21:20:17 -737.842817 0.002421 BFGS: 153 21:20:17 -737.842818 0.002429 BFGS: 154 21:20:17 -737.842818 0.002478 BFGS: 155 21:20:17 -737.842819 0.002515 BFGS: 156 21:20:17 -737.842820 0.002588 BFGS: 157 21:20:17 -737.842822 0.002672 BFGS: 158 21:20:17 -737.842827 0.002986 BFGS: 159 21:20:17 -737.842838 0.004728 BFGS: 160 21:20:17 -737.842865 0.006959 BFGS: 161 21:20:17 -737.842919 0.009162 BFGS: 162 21:20:17 -737.843005 0.009644 BFGS: 163 21:20:17 -737.843096 0.007001 BFGS: 164 21:20:17 -737.843149 0.002286 BFGS: 165 21:20:17 -737.843159 0.000783 BFGS: 166 21:20:17 -737.843160 0.000260 BFGS: 167 21:20:17 -737.843160 0.000100 BFGS: 168 21:20:17 -737.843160 0.000038 BFGS: 169 21:20:17 -737.843160 0.000015 BFGS: 170 21:20:17 -737.843160 0.000007 BFGS: 171 21:20:17 -737.843160 0.000003 BFGS: 172 21:20:18 -737.843160 0.000001 BFGS: 173 21:20:18 -737.843160 0.000000 BFGS: 174 21:20:18 -737.843160 0.000000 BFGS: 175 21:20:18 -737.843160 0.000000 BFGS: 176 21:20:18 -737.843160 0.000000 Minimization converged after 176 steps. Maximum force component: 7.913621324266795e-09 eV/Angstrom Maximum stress component: 1.5195357970391127e-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 = [[6.15040685e-36 5.83693238e-01 8.38636649e-02] [4.24362644e-36 4.16306762e-01 8.38636649e-02] [0.00000000e+00 5.83693238e-01 9.16136335e-01] [4.07868989e-36 4.16306762e-01 9.16136335e-01] [5.00000000e-01 8.36932378e-02 5.83863665e-01] [5.00000000e-01 9.16306762e-01 5.83863665e-01] [5.00000000e-01 8.36932378e-02 4.16136335e-01] [5.00000000e-01 9.16306762e-01 4.16136335e-01] [7.78741943e-01 9.19121279e-01 1.94349764e-16] [2.21258057e-01 8.08787211e-02 1.94349764e-16] [2.21258057e-01 9.19121279e-01 1.94349764e-16] [7.78741943e-01 8.08787211e-02 1.94349764e-16] [2.78741943e-01 4.19121279e-01 5.00000000e-01] [7.21258057e-01 5.80878721e-01 5.00000000e-01] [7.21258057e-01 4.19121279e-01 5.00000000e-01] [2.78741943e-01 5.80878721e-01 5.00000000e-01] [9.56563690e-01 0.00000000e+00 4.16115910e-01] [4.34363101e-02 0.00000000e+00 4.16115910e-01] [4.34363101e-02 0.00000000e+00 5.83884090e-01] [9.56563690e-01 0.00000000e+00 5.83884090e-01] [4.56563690e-01 5.00000000e-01 9.16115910e-01] [5.43436310e-01 5.00000000e-01 9.16115910e-01] [5.43436310e-01 5.00000000e-01 8.38840896e-02] [4.56563690e-01 5.00000000e-01 8.38840896e-02] [3.59771781e-01 4.19044599e-01 7.53261978e-01] [6.40228219e-01 5.80955401e-01 7.53261978e-01] [6.40228219e-01 4.19044599e-01 2.46738022e-01] [3.59771781e-01 5.80955401e-01 2.46738022e-01] [8.59771781e-01 9.19044599e-01 2.53261978e-01] [1.40228219e-01 8.09554005e-02 2.53261978e-01] [1.40228219e-01 9.19044599e-01 7.46738022e-01] [8.59771781e-01 8.09554005e-02 7.46738022e-01] [6.40228219e-01 5.80955401e-01 2.46738022e-01] [3.59771781e-01 4.19044599e-01 2.46738022e-01] [3.59771781e-01 5.80955401e-01 7.53261978e-01] [6.40228219e-01 4.19044599e-01 7.53261978e-01] [1.40228219e-01 8.09554005e-02 7.46738022e-01] [8.59771781e-01 9.19044599e-01 7.46738022e-01] [8.59771781e-01 8.09554005e-02 2.53261978e-01] [1.40228219e-01 9.19044599e-01 2.53261978e-01] [4.20821692e-01 3.66768429e-01 8.51853975e-01] [5.79178308e-01 6.33231571e-01 8.51853975e-01] [5.79178308e-01 3.66768429e-01 1.48146025e-01] [4.20821692e-01 6.33231571e-01 1.48146025e-01] [9.20821692e-01 8.66768429e-01 3.51853975e-01] [7.91783085e-02 1.33231571e-01 3.51853975e-01] [7.91783085e-02 8.66768429e-01 6.48146025e-01] [9.20821692e-01 1.33231571e-01 6.48146025e-01] [5.79178308e-01 6.33231571e-01 1.48146025e-01] [4.20821692e-01 3.66768429e-01 1.48146025e-01] [4.20821692e-01 6.33231571e-01 8.51853975e-01] [5.79178308e-01 3.66768429e-01 8.51853975e-01] [7.91783085e-02 1.33231571e-01 6.48146025e-01] [9.20821692e-01 8.66768429e-01 6.48146025e-01] [9.20821692e-01 1.33231571e-01 3.51853975e-01] [7.91783085e-02 8.66768429e-01 3.51853975e-01] [3.22643575e-01 3.55272089e-01 6.22662302e-01] [6.77356425e-01 6.44727911e-01 6.22662302e-01] [6.77356425e-01 3.55272089e-01 3.77337698e-01] [3.22643575e-01 6.44727911e-01 3.77337698e-01] [8.22643575e-01 8.55272089e-01 1.22662302e-01] [1.77356425e-01 1.44727911e-01 1.22662302e-01] [1.77356425e-01 8.55272089e-01 8.77337698e-01] [8.22643575e-01 1.44727911e-01 8.77337698e-01] [6.77356425e-01 6.44727911e-01 3.77337698e-01] [3.22643575e-01 3.55272089e-01 3.77337698e-01] [3.22643575e-01 6.44727911e-01 6.22662302e-01] [6.77356425e-01 3.55272089e-01 6.22662302e-01] [1.77356425e-01 1.44727911e-01 8.77337698e-01] [8.22643575e-01 8.55272089e-01 8.77337698e-01] [8.22643575e-01 1.44727911e-01 1.22662302e-01] [1.77356425e-01 8.55272089e-01 1.22662302e-01] [4.57992496e-01 2.48568000e-01 7.67657806e-01] [5.42007504e-01 7.51432000e-01 7.67657806e-01] [5.42007504e-01 2.48568000e-01 2.32342194e-01] [4.57992496e-01 7.51432000e-01 2.32342194e-01] [9.57992496e-01 7.48568000e-01 2.67657806e-01] [4.20075041e-02 2.51432000e-01 2.67657806e-01] [4.20075041e-02 7.48568000e-01 7.32342194e-01] [9.57992496e-01 2.51432000e-01 7.32342194e-01] [5.42007504e-01 7.51432000e-01 2.32342194e-01] [4.57992496e-01 2.48568000e-01 2.32342194e-01] [4.57992496e-01 7.51432000e-01 7.67657806e-01] [5.42007504e-01 2.48568000e-01 7.67657806e-01] [4.20075041e-02 2.51432000e-01 7.32342194e-01] [9.57992496e-01 7.48568000e-01 7.32342194e-01] [9.57992496e-01 2.51432000e-01 2.67657806e-01] [4.20075041e-02 7.48568000e-01 2.67657806e-01] [3.65899973e-01 2.22786606e-01 5.81036651e-01] [6.34100027e-01 7.77213394e-01 5.81036651e-01] [6.34100027e-01 2.22786606e-01 4.18963349e-01] [3.65899973e-01 7.77213394e-01 4.18963349e-01] [8.65899973e-01 7.22786606e-01 8.10366508e-02] [1.34100027e-01 2.77213394e-01 8.10366508e-02] [1.34100027e-01 7.22786606e-01 9.18963349e-01] [8.65899973e-01 2.77213394e-01 9.18963349e-01] [6.34100027e-01 7.77213394e-01 4.18963349e-01] [3.65899973e-01 2.22786606e-01 4.18963349e-01] [3.65899973e-01 7.77213394e-01 5.81036651e-01] [6.34100027e-01 2.22786606e-01 5.81036651e-01] [1.34100027e-01 2.77213394e-01 9.18963349e-01] [8.65899973e-01 7.22786606e-01 9.18963349e-01] [8.65899973e-01 2.77213394e-01 8.10366508e-02] [1.34100027e-01 7.22786606e-01 8.10366508e-02] [4.30773993e-01 1.48039836e-01 6.52162122e-01] [5.69226007e-01 8.51960164e-01 6.52162122e-01] [5.69226007e-01 1.48039836e-01 3.47837878e-01] [4.30773993e-01 8.51960164e-01 3.47837878e-01] [9.30773993e-01 6.48039836e-01 1.52162122e-01] [6.92260071e-02 3.51960164e-01 1.52162122e-01] [6.92260071e-02 6.48039836e-01 8.47837878e-01] [9.30773993e-01 3.51960164e-01 8.47837878e-01] [5.69226007e-01 8.51960164e-01 3.47837878e-01] [4.30773993e-01 1.48039836e-01 3.47837878e-01] [4.30773993e-01 8.51960164e-01 6.52162122e-01] [5.69226007e-01 1.48039836e-01 6.52162122e-01] [6.92260071e-02 3.51960164e-01 8.47837878e-01] [9.30773993e-01 6.48039836e-01 8.47837878e-01] [9.30773993e-01 3.51960164e-01 1.52162122e-01] [6.92260071e-02 6.48039836e-01 1.52162122e-01]] cellpar = Cell([[16.971405593610495, 0.0, 0.0], [0.0, 8.814757707864644, -2.866049030044806e-33], [0.0, 2.144024398843857e-31, 8.796701598946248]]) forces = [[ 0.00000000e+00 6.76553715e-09 -4.53490264e-09] [ 0.00000000e+00 -6.76553715e-09 -4.53490264e-09] [ 0.00000000e+00 6.76553715e-09 4.53490264e-09] [ 0.00000000e+00 -6.76553715e-09 4.53490264e-09] [ 0.00000000e+00 6.76553715e-09 -4.53490264e-09] [ 0.00000000e+00 -6.76553715e-09 -4.53490264e-09] [ 0.00000000e+00 6.76553715e-09 4.53490264e-09] [ 0.00000000e+00 -6.76553715e-09 4.53490264e-09] [ 1.70176765e-09 2.02049501e-09 -6.56948036e-43] [-1.70176765e-09 -2.02049501e-09 6.56948036e-43] [-1.70176765e-09 2.02049501e-09 -6.56948036e-43] [ 1.70176765e-09 -2.02049501e-09 6.56948036e-43] [ 1.70176765e-09 2.02049501e-09 -6.56948036e-43] [-1.70176765e-09 -2.02049501e-09 6.56948036e-43] [-1.70176765e-09 2.02049501e-09 1.08427719e-31] [ 1.70176765e-09 -2.02049501e-09 6.56948036e-43] [ 4.46877729e-10 -6.72580599e-41 -2.75952589e-09] [-4.46877729e-10 -6.72580599e-41 -2.75952589e-09] [-4.46877729e-10 6.72580599e-41 2.75952589e-09] [ 4.46877729e-10 6.72580599e-41 2.75952589e-09] [ 4.46877729e-10 -1.35812847e-32 -2.75952589e-09] [-4.46877729e-10 -1.86742665e-32 -2.75952589e-09] [-4.46877729e-10 6.72580599e-41 2.75952589e-09] [ 4.46877729e-10 5.09298181e-33 2.75952589e-09] [-7.91362132e-09 4.36950014e-09 -4.42553163e-09] [ 7.91362132e-09 -4.36950014e-09 -4.42553163e-09] [ 7.91362132e-09 4.36950014e-09 4.42553163e-09] [-7.91362132e-09 -4.36950014e-09 4.42553163e-09] [-7.91362132e-09 4.36950014e-09 -4.42553163e-09] [ 7.91362132e-09 -4.36950014e-09 -4.42553163e-09] [ 7.91362132e-09 4.36950014e-09 4.42553163e-09] [-7.91362132e-09 -4.36950014e-09 4.42553163e-09] [ 7.91362132e-09 -4.36950014e-09 4.42553163e-09] [-7.91362132e-09 4.36950014e-09 4.42553163e-09] [-7.91362132e-09 -4.36950014e-09 -4.42553163e-09] [ 7.91362132e-09 4.36950014e-09 -4.42553163e-09] [ 7.91362132e-09 -4.36950014e-09 4.42553163e-09] [-7.91362132e-09 4.36950014e-09 4.42553163e-09] [-7.91362132e-09 -4.36950014e-09 -4.42553163e-09] [ 7.91362132e-09 4.36950014e-09 -4.42553163e-09] [ 5.80347870e-09 -1.16956021e-10 7.24188347e-09] [-5.80347870e-09 1.16956021e-10 7.24188347e-09] [-5.80347870e-09 -1.16956021e-10 -7.24188347e-09] [ 5.80347870e-09 1.16956021e-10 -7.24188347e-09] [ 5.80347870e-09 -1.16956021e-10 7.24188347e-09] [-5.80347870e-09 1.16956021e-10 7.24188347e-09] [-5.80347870e-09 -1.16956021e-10 -7.24188347e-09] [ 5.80347870e-09 1.16956021e-10 -7.24188347e-09] [-5.80347870e-09 1.16956021e-10 -7.24188347e-09] [ 5.80347870e-09 -1.16956021e-10 -7.24188347e-09] [ 5.80347870e-09 1.16956021e-10 7.24188347e-09] [-5.80347870e-09 -1.16956021e-10 7.24188347e-09] [-5.80347870e-09 1.16956021e-10 -7.24188347e-09] [ 5.80347870e-09 -1.16956021e-10 -7.24188347e-09] [ 5.80347870e-09 1.16956021e-10 7.24188347e-09] [-5.80347870e-09 -1.16956021e-10 7.24188347e-09] [-3.19004960e-09 2.41511031e-09 -1.92416530e-09] [ 3.19004960e-09 -2.41511031e-09 -1.92416530e-09] [ 3.19004960e-09 2.41511031e-09 1.92416530e-09] [-3.19004960e-09 -2.41511031e-09 1.92416530e-09] [-3.19004960e-09 2.41511031e-09 -1.92416530e-09] [ 3.19004960e-09 -2.41511031e-09 -1.92416530e-09] [ 3.19004960e-09 2.41511031e-09 1.92416530e-09] [-3.19004960e-09 -2.41511031e-09 1.92416530e-09] [ 3.19004960e-09 -2.41511031e-09 1.92416530e-09] [-3.19004960e-09 2.41511031e-09 1.92416530e-09] [-3.19004960e-09 -2.41511031e-09 -1.92416530e-09] [ 3.19004960e-09 2.41511031e-09 -1.92416530e-09] [ 3.19004960e-09 -2.41511031e-09 1.92416530e-09] [-3.19004960e-09 2.41511031e-09 1.92416530e-09] [-3.19004960e-09 -2.41511031e-09 -1.92416530e-09] [ 3.19004960e-09 2.41511031e-09 -1.92416530e-09] [ 7.70361464e-09 9.79655618e-10 2.05524716e-09] [-7.70361464e-09 -9.79655618e-10 2.05524716e-09] [-7.70361464e-09 9.79655618e-10 -2.05524716e-09] [ 7.70361464e-09 -9.79655618e-10 -2.05524716e-09] [ 7.70361464e-09 9.79655618e-10 2.05524716e-09] [-7.70361464e-09 -9.79655618e-10 2.05524716e-09] [-7.70361464e-09 9.79655618e-10 -2.05524716e-09] [ 7.70361464e-09 -9.79655618e-10 -2.05524716e-09] [-7.70361464e-09 -9.79655618e-10 -2.05524716e-09] [ 7.70361464e-09 9.79655618e-10 -2.05524716e-09] [ 7.70361464e-09 -9.79655618e-10 2.05524716e-09] [-7.70361464e-09 9.79655618e-10 2.05524716e-09] [-7.70361464e-09 -9.79655618e-10 -2.05524716e-09] [ 7.70361464e-09 9.79655618e-10 -2.05524716e-09] [ 7.70361464e-09 -9.79655618e-10 2.05524716e-09] [-7.70361464e-09 9.79655618e-10 2.05524716e-09] [ 2.64976253e-09 -3.98741226e-09 -3.31380550e-09] [-2.64976253e-09 3.98741226e-09 -3.31380550e-09] [-2.64976253e-09 -3.98741226e-09 3.31380550e-09] [ 2.64976253e-09 3.98741226e-09 3.31380550e-09] [ 2.64976253e-09 -3.98741226e-09 -3.31380550e-09] [-2.64976253e-09 3.98741226e-09 -3.31380550e-09] [-2.64976253e-09 -3.98741226e-09 3.31380550e-09] [ 2.64976253e-09 3.98741226e-09 3.31380550e-09] [-2.64976253e-09 3.98741226e-09 3.31380550e-09] [ 2.64976253e-09 -3.98741226e-09 3.31380550e-09] [ 2.64976253e-09 3.98741226e-09 -3.31380550e-09] [-2.64976253e-09 -3.98741226e-09 -3.31380550e-09] [-2.64976253e-09 3.98741226e-09 3.31380550e-09] [ 2.64976253e-09 -3.98741226e-09 3.31380550e-09] [ 2.64976253e-09 3.98741226e-09 -3.31380550e-09] [-2.64976253e-09 -3.98741226e-09 -3.31380550e-09] [-3.51841528e-09 -2.73040572e-10 -4.54015806e-09] [ 3.51841528e-09 2.73040572e-10 -4.54015806e-09] [ 3.51841528e-09 -2.73040572e-10 4.54015806e-09] [-3.51841528e-09 2.73040572e-10 4.54015806e-09] [-3.51841528e-09 -2.73040572e-10 -4.54015806e-09] [ 3.51841528e-09 2.73040572e-10 -4.54015806e-09] [ 3.51841528e-09 -2.73040572e-10 4.54015806e-09] [-3.51841528e-09 2.73040572e-10 4.54015806e-09] [ 3.51841528e-09 2.73040572e-10 4.54015806e-09] [-3.51841528e-09 -2.73040572e-10 4.54015806e-09] [-3.51841528e-09 2.73040572e-10 -4.54015806e-09] [ 3.51841528e-09 -2.73040572e-10 -4.54015806e-09] [ 3.51841528e-09 2.73040572e-10 4.54015806e-09] [-3.51841528e-09 -2.73040572e-10 4.54015806e-09] [-3.51841528e-09 2.73040572e-10 -4.54015806e-09] [ 3.51841528e-09 -2.73040572e-10 -4.54015806e-09]] stress = [-1.20222019e-10 -1.51953580e-10 -1.05415016e-10 -1.58960865e-34 0.00000000e+00 0.00000000e+00] energy per atom = -6.148693002971187 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0