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 16:56:01 -728.953655 1.3668 BFGS: 1 16:56:01 -730.392440 1.1098 BFGS: 2 16:56:01 -732.185490 0.8575 BFGS: 3 16:56:01 -733.158645 1.0263 BFGS: 4 16:56:02 -734.276390 1.0178 BFGS: 5 16:56:02 -735.219737 0.9074 BFGS: 6 16:56:02 -735.732513 0.4966 BFGS: 7 16:56:03 -735.954464 0.4797 BFGS: 8 16:56:04 -736.390733 0.3287 BFGS: 9 16:56:04 -736.524950 0.3473 BFGS: 10 16:56:05 -736.684450 0.2772 BFGS: 11 16:56:06 -736.773264 0.2324 BFGS: 12 16:56:07 -736.886164 0.2691 BFGS: 13 16:56:08 -736.962727 0.2885 BFGS: 14 16:56:08 -737.026079 0.2215 BFGS: 15 16:56:09 -737.060241 0.1802 BFGS: 16 16:56:09 -737.083553 0.1626 BFGS: 17 16:56:10 -737.104727 0.1497 BFGS: 18 16:56:11 -737.134651 0.1935 BFGS: 19 16:56:12 -737.182926 0.1855 BFGS: 20 16:56:13 -737.244824 0.2470 BFGS: 21 16:56:13 -737.313102 0.2648 BFGS: 22 16:56:14 -737.402233 0.2292 BFGS: 23 16:56:16 -737.466134 0.2656 BFGS: 24 16:56:17 -737.503357 0.1630 BFGS: 25 16:56:17 -737.518495 0.0825 BFGS: 26 16:56:18 -737.523402 0.0868 BFGS: 27 16:56:18 -737.525793 0.0881 BFGS: 28 16:56:19 -737.528450 0.0893 BFGS: 29 16:56:19 -737.532409 0.0908 BFGS: 30 16:56:20 -737.538580 0.0932 BFGS: 31 16:56:20 -737.547958 0.0964 BFGS: 32 16:56:21 -737.561083 0.1163 BFGS: 33 16:56:22 -737.576364 0.0981 BFGS: 34 16:56:22 -737.589242 0.0986 BFGS: 35 16:56:22 -737.595850 0.0817 BFGS: 36 16:56:23 -737.599332 0.0772 BFGS: 37 16:56:23 -737.601355 0.0746 BFGS: 38 16:56:24 -737.602526 0.0741 BFGS: 39 16:56:24 -737.603381 0.0739 BFGS: 40 16:56:25 -737.604378 0.0745 BFGS: 41 16:56:25 -737.606216 0.0743 BFGS: 42 16:56:26 -737.609969 0.0752 BFGS: 43 16:56:26 -737.614624 0.0843 BFGS: 44 16:56:27 -737.619545 0.0870 BFGS: 45 16:56:27 -737.624486 0.0787 BFGS: 46 16:56:28 -737.628856 0.0747 BFGS: 47 16:56:28 -737.632176 0.0747 BFGS: 48 16:56:28 -737.634174 0.0750 BFGS: 49 16:56:28 -737.635170 0.0751 BFGS: 50 16:56:29 -737.638540 0.0753 BFGS: 51 16:56:29 -737.642419 0.0749 BFGS: 52 16:56:29 -737.646711 0.0884 BFGS: 53 16:56:29 -737.651246 0.0990 BFGS: 54 16:56:29 -737.655916 0.1059 BFGS: 55 16:56:30 -737.660659 0.1104 BFGS: 56 16:56:30 -737.665432 0.1130 BFGS: 57 16:56:30 -737.670204 0.1144 BFGS: 58 16:56:30 -737.674950 0.1147 BFGS: 59 16:56:30 -737.679648 0.1141 BFGS: 60 16:56:30 -737.684281 0.1130 BFGS: 61 16:56:31 -737.688831 0.1113 BFGS: 62 16:56:31 -737.693287 0.1091 BFGS: 63 16:56:31 -737.697637 0.1067 BFGS: 64 16:56:31 -737.701873 0.1040 BFGS: 65 16:56:32 -737.705988 0.1011 BFGS: 66 16:56:32 -737.709978 0.0980 BFGS: 67 16:56:32 -737.713839 0.0948 BFGS: 68 16:56:32 -737.717567 0.0915 BFGS: 69 16:56:32 -737.721163 0.0882 BFGS: 70 16:56:32 -737.724625 0.0848 BFGS: 71 16:56:33 -737.727953 0.0814 BFGS: 72 16:56:33 -737.731149 0.0780 BFGS: 73 16:56:33 -737.734214 0.0746 BFGS: 74 16:56:33 -737.737148 0.0712 BFGS: 75 16:56:33 -737.739954 0.0678 BFGS: 76 16:56:33 -737.742635 0.0645 BFGS: 77 16:56:34 -737.745192 0.0612 BFGS: 78 16:56:34 -737.747629 0.0580 BFGS: 79 16:56:35 -737.749947 0.0548 BFGS: 80 16:56:36 -737.752151 0.0518 BFGS: 81 16:56:37 -737.754244 0.0487 BFGS: 82 16:56:37 -737.756228 0.0458 BFGS: 83 16:56:38 -737.758109 0.0430 BFGS: 84 16:56:38 -737.759888 0.0404 BFGS: 85 16:56:38 -737.761571 0.0379 BFGS: 86 16:56:38 -737.763161 0.0355 BFGS: 87 16:56:39 -737.764664 0.0334 BFGS: 88 16:56:39 -737.766083 0.0314 BFGS: 89 16:56:40 -737.767425 0.0297 BFGS: 90 16:56:40 -737.768694 0.0283 BFGS: 91 16:56:40 -737.769896 0.0272 BFGS: 92 16:56:41 -737.771038 0.0265 BFGS: 93 16:56:41 -737.772127 0.0261 BFGS: 94 16:56:41 -737.773169 0.0260 BFGS: 95 16:56:41 -737.774173 0.0262 BFGS: 96 16:56:41 -737.775147 0.0267 BFGS: 97 16:56:42 -737.776100 0.0275 BFGS: 98 16:56:42 -737.777042 0.0284 BFGS: 99 16:56:42 -737.777983 0.0295 BFGS: 100 16:56:42 -737.778934 0.0308 BFGS: 101 16:56:42 -737.779906 0.0321 BFGS: 102 16:56:42 -737.780911 0.0335 BFGS: 103 16:56:42 -737.781961 0.0349 BFGS: 104 16:56:43 -737.783067 0.0363 BFGS: 105 16:56:43 -737.784243 0.0376 BFGS: 106 16:56:43 -737.785501 0.0389 BFGS: 107 16:56:43 -737.786855 0.0401 BFGS: 108 16:56:43 -737.788318 0.0413 BFGS: 109 16:56:43 -737.789906 0.0423 BFGS: 110 16:56:43 -737.791636 0.0431 BFGS: 111 16:56:43 -737.793526 0.0438 BFGS: 112 16:56:43 -737.795599 0.0443 BFGS: 113 16:56:43 -737.797881 0.0445 BFGS: 114 16:56:43 -737.800406 0.0444 BFGS: 115 16:56:43 -737.803216 0.0439 BFGS: 116 16:56:44 -737.806372 0.0428 BFGS: 117 16:56:44 -737.809965 0.0409 BFGS: 118 16:56:44 -737.814148 0.0374 BFGS: 119 16:56:44 -737.819234 0.0304 BFGS: 120 16:56:44 -737.823047 0.0300 BFGS: 121 16:56:44 -737.824604 0.0238 BFGS: 122 16:56:44 -737.825729 0.0220 BFGS: 123 16:56:44 -737.826701 0.0216 BFGS: 124 16:56:44 -737.827582 0.0207 BFGS: 125 16:56:44 -737.828396 0.0195 BFGS: 126 16:56:44 -737.829155 0.0183 BFGS: 127 16:56:44 -737.829870 0.0177 BFGS: 128 16:56:45 -737.830552 0.0181 BFGS: 129 16:56:45 -737.831220 0.0187 BFGS: 130 16:56:45 -737.831904 0.0192 BFGS: 131 16:56:45 -737.832666 0.0198 BFGS: 132 16:56:45 -737.833637 0.0219 BFGS: 133 16:56:46 -737.835227 0.0261 BFGS: 134 16:56:46 -737.836976 0.0262 BFGS: 135 16:56:46 -737.838212 0.0233 BFGS: 136 16:56:46 -737.839104 0.0203 BFGS: 137 16:56:46 -737.839829 0.0172 BFGS: 138 16:56:46 -737.840426 0.0142 BFGS: 139 16:56:46 -737.840906 0.0112 BFGS: 140 16:56:46 -737.841275 0.0081 BFGS: 141 16:56:46 -737.841536 0.0055 BFGS: 142 16:56:47 -737.841693 0.0048 BFGS: 143 16:56:47 -737.841753 0.0046 BFGS: 144 16:56:47 -737.841771 0.0047 BFGS: 145 16:56:47 -737.841937 0.0060 BFGS: 146 16:56:47 -737.842163 0.0094 BFGS: 147 16:56:47 -737.842510 0.0113 BFGS: 148 16:56:47 -737.842737 0.0081 BFGS: 149 16:56:47 -737.842806 0.0035 BFGS: 150 16:56:48 -737.842814 0.0026 BFGS: 151 16:56:48 -737.842816 0.0024 BFGS: 152 16:56:48 -737.842817 0.0024 BFGS: 153 16:56:48 -737.842818 0.0024 BFGS: 154 16:56:48 -737.842818 0.0025 BFGS: 155 16:56:48 -737.842819 0.0025 BFGS: 156 16:56:48 -737.842820 0.0026 BFGS: 157 16:56:48 -737.842822 0.0027 BFGS: 158 16:56:48 -737.842827 0.0030 BFGS: 159 16:56:48 -737.842838 0.0047 BFGS: 160 16:56:49 -737.842865 0.0070 BFGS: 161 16:56:49 -737.842919 0.0092 BFGS: 162 16:56:49 -737.843005 0.0096 BFGS: 163 16:56:49 -737.843096 0.0070 BFGS: 164 16:56:49 -737.843149 0.0023 BFGS: 165 16:56:49 -737.843159 0.0008 BFGS: 166 16:56:50 -737.843160 0.0003 BFGS: 167 16:56:50 -737.843160 0.0001 BFGS: 168 16:56:50 -737.843160 0.0000 BFGS: 169 16:56:50 -737.843160 0.0000 BFGS: 170 16:56:50 -737.843160 0.0000 BFGS: 171 16:56:50 -737.843160 0.0000 BFGS: 172 16:56:50 -737.843160 0.0000 BFGS: 173 16:56:50 -737.843160 0.0000 BFGS: 174 16:56:51 -737.843160 0.0000 BFGS: 175 16:56:51 -737.843160 0.0000 BFGS: 176 16:56:51 -737.843160 0.0000 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