element(s): ['C'] AFLOW prototype label: A_hR60_166_2h4i Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2078749', '2.8560549', '0.75219325', '0.42948739', '0.74201569', '0.31003192', '0.08367029', '0.52879813', '0.35559978', '0.058799983', '0.54887103', '0.21275644', '0.63749731', '0.89485464', '0.20182745', '0.88256648', '0.72459266', '0.035124446'] model name: Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0.10756862 0.89243138 0.14462463] [0.14399459 0.85600541 0.0980211 ] [0.69957705 0.1272246 0.15602273] [0.60594729 0.05793812 0.10680915] [0.62376765 0.68320516 0.0780598 ] [0.48769658 0.8228352 0.04742786]] spacegroup = 166 cell = [[9.2079, 0, 0], [-4.60395, 7.9742753155067, 0], [0, 0, 26.2982]] ========================================= Step Time Energy fmax BFGS: 0 16:04:26 -1259.900131 5.6137 BFGS: 1 16:04:26 -1266.399608 2.3851 BFGS: 2 16:04:26 -1268.630242 0.9245 BFGS: 3 16:04:27 -1269.565260 0.5392 BFGS: 4 16:04:27 -1269.928545 0.4269 BFGS: 5 16:04:28 -1270.109582 0.2915 BFGS: 6 16:04:29 -1270.272000 0.2957 BFGS: 7 16:04:29 -1270.391578 0.2951 BFGS: 8 16:04:29 -1270.506122 0.1885 BFGS: 9 16:04:30 -1270.548487 0.1707 BFGS: 10 16:04:30 -1270.569115 0.1234 BFGS: 11 16:04:30 -1270.592578 0.1142 BFGS: 12 16:04:31 -1270.612079 0.1042 BFGS: 13 16:04:31 -1270.622253 0.0711 BFGS: 14 16:04:31 -1270.627655 0.0631 BFGS: 15 16:04:31 -1270.632735 0.0584 BFGS: 16 16:04:31 -1270.637072 0.0608 BFGS: 17 16:04:32 -1270.638999 0.0650 BFGS: 18 16:04:32 -1270.639553 0.0665 BFGS: 19 16:04:33 -1270.639904 0.0672 BFGS: 20 16:04:34 -1270.640531 0.0674 BFGS: 21 16:04:34 -1270.641532 0.0669 BFGS: 22 16:04:35 -1270.643123 0.0649 BFGS: 23 16:04:35 -1270.645502 0.0612 BFGS: 24 16:04:36 -1270.648831 0.0560 BFGS: 25 16:04:36 -1270.652290 0.0514 BFGS: 26 16:04:37 -1270.655794 0.0479 BFGS: 27 16:04:38 -1270.659258 0.0587 BFGS: 28 16:04:38 -1270.663002 0.0699 BFGS: 29 16:04:39 -1270.667145 0.0745 BFGS: 30 16:04:39 -1270.671575 0.0756 BFGS: 31 16:04:40 -1270.676168 0.0747 BFGS: 32 16:04:40 -1270.680820 0.0725 BFGS: 33 16:04:41 -1270.685442 0.0694 BFGS: 34 16:04:41 -1270.689953 0.0656 BFGS: 35 16:04:42 -1270.694279 0.0614 BFGS: 36 16:04:42 -1270.698358 0.0567 BFGS: 37 16:04:43 -1270.702137 0.0514 BFGS: 38 16:04:43 -1270.705575 0.0459 BFGS: 39 16:04:43 -1270.708637 0.0404 BFGS: 40 16:04:44 -1270.711298 0.0346 BFGS: 41 16:04:44 -1270.713539 0.0288 BFGS: 42 16:04:45 -1270.715342 0.0229 BFGS: 43 16:04:45 -1270.716696 0.0178 BFGS: 44 16:04:46 -1270.717593 0.0129 BFGS: 45 16:04:46 -1270.718025 0.0074 BFGS: 46 16:04:47 -1270.718105 0.0062 BFGS: 47 16:04:47 -1270.718214 0.0051 BFGS: 48 16:04:48 -1270.718291 0.0032 BFGS: 49 16:04:48 -1270.718313 0.0011 BFGS: 50 16:04:48 -1270.718315 0.0004 BFGS: 51 16:04:49 -1270.718315 0.0002 BFGS: 52 16:04:49 -1270.718315 0.0001 BFGS: 53 16:04:50 -1270.718315 0.0000 BFGS: 54 16:04:50 -1270.718315 0.0000 BFGS: 55 16:04:51 -1270.718315 0.0000 BFGS: 56 16:04:51 -1270.718315 0.0000 BFGS: 57 16:04:51 -1270.718315 0.0000 Minimization converged after 57 steps. Maximum force component: 6.930414591539318e-09 eV/Angstrom Maximum stress component: 1.0091720534791743e-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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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 = [[1.06792417e-01 8.93207583e-01 1.46803189e-01] [1.06792417e-01 2.13584833e-01 1.46803189e-01] [7.86415167e-01 8.93207583e-01 1.46803189e-01] [8.93207583e-01 1.06792417e-01 8.53196811e-01] [2.13584833e-01 1.06792417e-01 8.53196811e-01] [8.93207583e-01 7.86415167e-01 8.53196811e-01] [7.73459083e-01 2.26540917e-01 4.80136522e-01] [7.73459083e-01 5.46918167e-01 4.80136522e-01] [4.53081833e-01 2.26540917e-01 4.80136522e-01] [5.59874250e-01 4.40125750e-01 1.86530144e-01] [8.80251500e-01 4.40125750e-01 1.86530144e-01] [5.59874250e-01 1.19748500e-01 1.86530144e-01] [4.40125750e-01 5.59874250e-01 8.13469856e-01] [4.40125750e-01 8.80251500e-01 8.13469856e-01] [1.19748500e-01 5.59874250e-01 8.13469856e-01] [2.26540917e-01 7.73459083e-01 5.19863478e-01] [5.46918167e-01 7.73459083e-01 5.19863478e-01] [2.26540917e-01 4.53081833e-01 5.19863478e-01] [1.44408588e-01 8.55591412e-01 9.68887977e-02] [1.44408588e-01 2.88817177e-01 9.68887977e-02] [7.11182823e-01 8.55591412e-01 9.68887977e-02] [8.55591412e-01 1.44408588e-01 9.03111202e-01] [2.88817177e-01 1.44408588e-01 9.03111202e-01] [8.55591412e-01 7.11182823e-01 9.03111202e-01] [8.11075255e-01 1.88924745e-01 4.30222131e-01] [8.11075255e-01 6.22150510e-01 4.30222131e-01] [3.77849490e-01 1.88924745e-01 4.30222131e-01] [5.22258078e-01 4.77741922e-01 2.36444536e-01] [9.55483844e-01 4.77741922e-01 2.36444536e-01] [5.22258078e-01 4.45161564e-02 2.36444536e-01] [4.77741922e-01 5.22258078e-01 7.63555464e-01] [4.77741922e-01 9.55483844e-01 7.63555464e-01] [4.45161564e-02 5.22258078e-01 7.63555464e-01] [1.88924745e-01 8.11075255e-01 5.69777869e-01] [6.22150510e-01 8.11075255e-01 5.69777869e-01] [1.88924745e-01 3.77849490e-01 5.69777869e-01] [7.02884643e-01 1.29054358e-01 1.56204851e-01] [8.70945642e-01 5.73830285e-01 1.56204851e-01] [4.26169715e-01 2.97115357e-01 1.56204851e-01] [1.29054358e-01 7.02884643e-01 8.43795149e-01] [5.73830285e-01 8.70945642e-01 8.43795149e-01] [2.97115357e-01 4.26169715e-01 8.43795149e-01] [3.69551310e-01 4.62387691e-01 4.89538184e-01] [5.37612309e-01 9.07163618e-01 4.89538184e-01] [9.28363816e-02 6.30448690e-01 4.89538184e-01] [7.95721025e-01 3.62179765e-02 1.77128483e-01] [2.40496952e-01 2.04278975e-01 1.77128483e-01] [9.63782024e-01 7.59503048e-01 1.77128483e-01] [3.62179765e-02 7.95721025e-01 8.22871517e-01] [2.04278975e-01 2.40496952e-01 8.22871517e-01] [7.59503048e-01 9.63782024e-01 8.22871517e-01] [4.62387691e-01 3.69551310e-01 5.10461816e-01] [9.07163618e-01 5.37612309e-01 5.10461816e-01] [6.30448690e-01 9.28363816e-02 5.10461816e-01] [2.97115357e-01 8.70945642e-01 8.43795149e-01] [1.29054358e-01 4.26169715e-01 8.43795149e-01] [5.73830285e-01 7.02884643e-01 8.43795149e-01] [8.70945642e-01 2.97115357e-01 1.56204851e-01] [4.26169715e-01 1.29054358e-01 1.56204851e-01] [7.02884643e-01 5.73830285e-01 1.56204851e-01] [9.63782024e-01 2.04278975e-01 1.77128483e-01] [7.95721025e-01 7.59503048e-01 1.77128483e-01] [2.40496952e-01 3.62179765e-02 1.77128483e-01] [5.37612309e-01 6.30448690e-01 4.89538184e-01] [9.28363816e-02 4.62387691e-01 4.89538184e-01] [3.69551310e-01 9.07163618e-01 4.89538184e-01] [6.30448690e-01 5.37612309e-01 5.10461816e-01] [4.62387691e-01 9.28363816e-02 5.10461816e-01] [9.07163618e-01 3.69551310e-01 5.10461816e-01] [2.04278975e-01 9.63782024e-01 8.22871517e-01] [7.59503048e-01 7.95721025e-01 8.22871517e-01] [3.62179765e-02 2.40496952e-01 8.22871517e-01] [6.09841321e-01 6.15609634e-02 1.07239299e-01] [9.38439037e-01 5.48280358e-01 1.07239299e-01] [4.51719642e-01 3.90158679e-01 1.07239299e-01] [6.15609634e-02 6.09841321e-01 8.92760701e-01] [5.48280358e-01 9.38439037e-01 8.92760701e-01] [3.90158679e-01 4.51719642e-01 8.92760701e-01] [2.76507988e-01 3.94894297e-01 4.40572633e-01] [6.05105703e-01 8.81613691e-01 4.40572633e-01] [1.18386309e-01 7.23492012e-01 4.40572633e-01] [7.28227630e-01 9.43174655e-01 2.26094034e-01] [2.14947025e-01 2.71772370e-01 2.26094034e-01] [5.68253454e-02 7.85052975e-01 2.26094034e-01] [9.43174655e-01 7.28227630e-01 7.73905966e-01] [2.71772370e-01 2.14947025e-01 7.73905966e-01] [7.85052975e-01 5.68253454e-02 7.73905966e-01] [3.94894297e-01 2.76507988e-01 5.59427367e-01] [8.81613691e-01 6.05105703e-01 5.59427367e-01] [7.23492012e-01 1.18386309e-01 5.59427367e-01] [3.90158679e-01 9.38439037e-01 8.92760701e-01] [6.15609634e-02 4.51719642e-01 8.92760701e-01] [5.48280358e-01 6.09841321e-01 8.92760701e-01] [9.38439037e-01 3.90158679e-01 1.07239299e-01] [4.51719642e-01 6.15609634e-02 1.07239299e-01] [6.09841321e-01 5.48280358e-01 1.07239299e-01] [5.68253454e-02 2.71772370e-01 2.26094034e-01] [7.28227630e-01 7.85052975e-01 2.26094034e-01] [2.14947025e-01 9.43174655e-01 2.26094034e-01] [6.05105703e-01 7.23492012e-01 4.40572633e-01] [1.18386309e-01 3.94894297e-01 4.40572633e-01] [2.76507988e-01 8.81613691e-01 4.40572633e-01] [7.23492012e-01 6.05105703e-01 5.59427367e-01] [3.94894297e-01 1.18386309e-01 5.59427367e-01] [8.81613691e-01 2.76507988e-01 5.59427367e-01] [2.71772370e-01 5.68253454e-02 7.73905966e-01] [7.85052975e-01 7.28227630e-01 7.73905966e-01] [9.43174655e-01 2.14947025e-01 7.73905966e-01] [6.26790106e-01 6.85242109e-01 7.65729449e-02] [3.14757891e-01 9.41547998e-01 7.65729449e-02] [5.84520025e-02 3.73209894e-01 7.65729449e-02] [6.85242109e-01 6.26790106e-01 9.23427055e-01] [9.41547998e-01 3.14757891e-01 9.23427055e-01] [3.73209894e-01 5.84520025e-02 9.23427055e-01] [2.93456773e-01 1.85754423e-02 4.09906278e-01] [9.81424558e-01 2.74881331e-01 4.09906278e-01] [7.25118669e-01 7.06543227e-01 4.09906278e-01] [3.51908776e-01 9.60123440e-01 2.56760388e-01] [6.08214664e-01 6.48091224e-01 2.56760388e-01] [3.98765602e-02 3.91785336e-01 2.56760388e-01] [9.60123440e-01 3.51908776e-01 7.43239612e-01] [6.48091224e-01 6.08214664e-01 7.43239612e-01] [3.91785336e-01 3.98765602e-02 7.43239612e-01] [1.85754423e-02 2.93456773e-01 5.90093722e-01] [2.74881331e-01 9.81424558e-01 5.90093722e-01] [7.06543227e-01 7.25118669e-01 5.90093722e-01] [3.73209894e-01 3.14757891e-01 9.23427055e-01] [6.85242109e-01 5.84520025e-02 9.23427055e-01] [9.41547998e-01 6.26790106e-01 9.23427055e-01] [3.14757891e-01 3.73209894e-01 7.65729449e-02] [5.84520025e-02 6.85242109e-01 7.65729449e-02] [6.26790106e-01 9.41547998e-01 7.65729449e-02] [3.98765602e-02 6.48091224e-01 2.56760388e-01] [3.51908776e-01 3.91785336e-01 2.56760388e-01] [6.08214664e-01 9.60123440e-01 2.56760388e-01] [9.81424558e-01 7.06543227e-01 4.09906278e-01] [7.25118669e-01 1.85754423e-02 4.09906278e-01] [2.93456773e-01 2.74881331e-01 4.09906278e-01] [7.06543227e-01 9.81424558e-01 5.90093722e-01] [1.85754423e-02 7.25118669e-01 5.90093722e-01] [2.74881331e-01 2.93456773e-01 5.90093722e-01] [6.48091224e-01 3.98765602e-02 7.43239612e-01] [3.91785336e-01 3.51908776e-01 7.43239612e-01] [9.60123440e-01 6.08214664e-01 7.43239612e-01] [4.90587664e-01 8.24825208e-01 4.31400104e-02] [1.75174792e-01 6.65762456e-01 4.31400104e-02] [3.34237544e-01 5.09412336e-01 4.31400104e-02] [8.24825208e-01 4.90587664e-01 9.56859990e-01] [6.65762456e-01 1.75174792e-01 9.56859990e-01] [5.09412336e-01 3.34237544e-01 9.56859990e-01] [1.57254331e-01 1.58158541e-01 3.76473344e-01] [8.41841459e-01 9.99095789e-01 3.76473344e-01] [9.04210921e-04 8.42745669e-01 3.76473344e-01] [4.91491875e-01 8.23920997e-01 2.90193323e-01] [3.32429122e-01 5.08508125e-01 2.90193323e-01] [1.76079003e-01 6.67570878e-01 2.90193323e-01] [8.23920997e-01 4.91491875e-01 7.09806677e-01] [5.08508125e-01 3.32429122e-01 7.09806677e-01] [6.67570878e-01 1.76079003e-01 7.09806677e-01] [1.58158541e-01 1.57254331e-01 6.23526656e-01] [9.99095789e-01 8.41841459e-01 6.23526656e-01] [8.42745669e-01 9.04210921e-04 6.23526656e-01] [5.09412336e-01 1.75174792e-01 9.56859990e-01] [8.24825208e-01 3.34237544e-01 9.56859990e-01] [6.65762456e-01 4.90587664e-01 9.56859990e-01] [1.75174792e-01 5.09412336e-01 4.31400104e-02] [3.34237544e-01 8.24825208e-01 4.31400104e-02] [4.90587664e-01 6.65762456e-01 4.31400104e-02] [1.76079003e-01 5.08508125e-01 2.90193323e-01] [4.91491875e-01 6.67570878e-01 2.90193323e-01] [3.32429122e-01 8.23920997e-01 2.90193323e-01] [8.41841459e-01 8.42745669e-01 3.76473344e-01] [9.04210921e-04 1.58158541e-01 3.76473344e-01] [1.57254331e-01 9.99095789e-01 3.76473344e-01] [8.42745669e-01 8.41841459e-01 6.23526656e-01] [1.58158541e-01 9.04210921e-04 6.23526656e-01] [9.99095789e-01 1.57254331e-01 6.23526656e-01] [5.08508125e-01 1.76079003e-01 7.09806677e-01] [6.67570878e-01 4.91491875e-01 7.09806677e-01] [8.23920997e-01 3.32429122e-01 7.09806677e-01]] cellpar = Cell([[9.275640896979017, -1.997866814088678e-18, 6.746778912232567e-38], [-4.637820448489508, 8.03294065316571, -2.0957748108138917e-38], [5.845959766193212e-37, 1.3614237467071472e-38, 26.310843741036948]]) forces = [[-3.45018196e-09 1.99196348e-09 -5.77553790e-09] [-9.32545751e-25 -3.98392697e-09 -5.77553790e-09] [ 3.45018196e-09 1.99196348e-09 -5.77553790e-09] [ 3.45018196e-09 -1.99196348e-09 5.77553790e-09] [-3.45018196e-09 -1.99196348e-09 5.77553790e-09] [ 8.66596662e-25 3.98392697e-09 5.77553790e-09] [-3.45018196e-09 1.99196348e-09 -5.77553790e-09] [ 2.65330388e-26 -3.98392697e-09 -5.77553790e-09] [ 3.45018196e-09 1.99196348e-09 -5.77553790e-09] [ 3.45018196e-09 -1.99196348e-09 5.77553790e-09] [-3.45018196e-09 -1.99196348e-09 5.77553790e-09] [ 3.94160499e-26 3.98392697e-09 5.77553790e-09] [-3.45018196e-09 1.99196348e-09 -5.77553790e-09] [-4.53006356e-25 -3.98392697e-09 -5.77553790e-09] [ 3.45018196e-09 1.99196348e-09 -5.77553790e-09] [ 3.45018196e-09 -1.99196348e-09 5.77553790e-09] [-3.45018196e-09 -1.99196348e-09 5.77553790e-09] [-4.40123345e-25 3.98392697e-09 5.77553790e-09] [ 6.00191510e-09 -3.46520730e-09 3.30218526e-09] [ 1.72559452e-24 6.93041459e-09 3.30218526e-09] [-6.00191510e-09 -3.46520730e-09 3.30218526e-09] [-6.00191510e-09 3.46520730e-09 -3.30218526e-09] [ 6.00191510e-09 3.46520730e-09 -3.30218526e-09] [-7.12332931e-26 -6.93041459e-09 -3.30218526e-09] [ 6.00191510e-09 -3.46520730e-09 3.30218526e-09] [ 7.12332931e-26 6.93041459e-09 3.30218526e-09] [-6.00191510e-09 -3.46520730e-09 3.30218526e-09] [-6.00191510e-09 3.46520730e-09 -3.30218526e-09] [ 6.00191510e-09 3.46520730e-09 -3.30218526e-09] [-2.68467331e-24 -6.93041459e-09 -3.30218526e-09] [ 6.00191510e-09 -3.46520730e-09 3.30218526e-09] [ 1.03031208e-24 6.93041459e-09 3.30218526e-09] [-6.00191510e-09 -3.46520730e-09 3.30218526e-09] [-6.00191510e-09 3.46520730e-09 -3.30218526e-09] [ 6.00191510e-09 3.46520730e-09 -3.30218526e-09] [-7.12332931e-26 -6.93041459e-09 -3.30218526e-09] [-8.98379651e-10 -8.53437618e-10 -6.83280687e-09] [ 1.18828848e-09 -3.51300791e-10 -6.83280687e-09] [-2.89908832e-10 1.20473841e-09 -6.83280687e-09] [-2.89908832e-10 -1.20473841e-09 6.83280687e-09] [-8.98379651e-10 8.53437618e-10 6.83280687e-09] [ 1.18828848e-09 3.51300791e-10 6.83280687e-09] [-8.98379651e-10 -8.53437618e-10 -6.83280687e-09] [ 1.18828848e-09 -3.51300791e-10 -6.83280687e-09] [-2.89908832e-10 1.20473841e-09 -6.83280687e-09] [-2.89908832e-10 -1.20473841e-09 6.83280687e-09] [-8.98379651e-10 8.53437618e-10 6.83280687e-09] [ 1.18828848e-09 3.51300791e-10 6.83280687e-09] [-8.98379651e-10 -8.53437618e-10 -6.83280687e-09] [ 1.18828848e-09 -3.51300791e-10 -6.83280687e-09] [-2.89908832e-10 1.20473841e-09 -6.83280687e-09] [-2.89908832e-10 -1.20473841e-09 6.83280687e-09] [-8.98379651e-10 8.53437618e-10 6.83280687e-09] [ 1.18828848e-09 3.51300791e-10 6.83280687e-09] [ 8.98379651e-10 8.53437618e-10 6.83280687e-09] [-1.18828848e-09 3.51300791e-10 6.83280687e-09] [ 2.89908832e-10 -1.20473841e-09 6.83280687e-09] [ 2.89908832e-10 1.20473841e-09 -6.83280687e-09] [ 8.98379651e-10 -8.53437618e-10 -6.83280687e-09] [-1.18828848e-09 -3.51300791e-10 -6.83280687e-09] [ 8.98379651e-10 8.53437618e-10 6.83280687e-09] [-1.18828848e-09 3.51300791e-10 6.83280687e-09] [ 2.89908832e-10 -1.20473841e-09 6.83280687e-09] [ 2.89908832e-10 1.20473841e-09 -6.83280687e-09] [ 8.98379651e-10 -8.53437618e-10 -6.83280687e-09] [-1.18828848e-09 -3.51300791e-10 -6.83280687e-09] [ 8.98379651e-10 8.53437618e-10 6.83280687e-09] [-1.18828848e-09 3.51300791e-10 6.83280687e-09] [ 2.89908832e-10 -1.20473841e-09 6.83280687e-09] [ 2.89908832e-10 1.20473841e-09 -6.83280687e-09] [ 8.98379651e-10 -8.53437618e-10 -6.83280687e-09] [-1.18828848e-09 -3.51300791e-10 -6.83280687e-09] [-2.86150757e-09 -9.91143651e-10 2.00556780e-09] [ 2.28910937e-09 -1.98256642e-09 2.00556780e-09] [ 5.72398204e-10 2.97371007e-09 2.00556780e-09] [ 5.72398204e-10 -2.97371007e-09 -2.00556780e-09] [-2.86150757e-09 9.91143651e-10 -2.00556780e-09] [ 2.28910937e-09 1.98256642e-09 -2.00556780e-09] [-2.86150757e-09 -9.91143651e-10 2.00556780e-09] [ 2.28910937e-09 -1.98256642e-09 2.00556780e-09] [ 5.72398204e-10 2.97371007e-09 2.00556780e-09] [ 5.72398204e-10 -2.97371007e-09 -2.00556780e-09] [-2.86150757e-09 9.91143651e-10 -2.00556780e-09] [ 2.28910937e-09 1.98256642e-09 -2.00556780e-09] [-2.86150757e-09 -9.91143651e-10 2.00556780e-09] [ 2.28910937e-09 -1.98256642e-09 2.00556780e-09] [ 5.72398204e-10 2.97371007e-09 2.00556780e-09] [ 5.72398204e-10 -2.97371007e-09 -2.00556780e-09] [-2.86150757e-09 9.91143651e-10 -2.00556780e-09] [ 2.28910937e-09 1.98256642e-09 -2.00556780e-09] [ 2.86150757e-09 9.91143651e-10 -2.00556780e-09] [-2.28910937e-09 1.98256642e-09 -2.00556780e-09] [-5.72398204e-10 -2.97371007e-09 -2.00556780e-09] [-5.72398204e-10 2.97371007e-09 2.00556780e-09] [ 2.86150757e-09 -9.91143651e-10 2.00556780e-09] [-2.28910937e-09 -1.98256642e-09 2.00556780e-09] [ 2.86150757e-09 9.91143651e-10 -2.00556780e-09] [-2.28910937e-09 1.98256642e-09 -2.00556780e-09] [-5.72398204e-10 -2.97371007e-09 -2.00556780e-09] [-5.72398204e-10 2.97371007e-09 2.00556780e-09] [ 2.86150757e-09 -9.91143651e-10 2.00556780e-09] [-2.28910937e-09 -1.98256642e-09 2.00556780e-09] [ 2.86150757e-09 9.91143651e-10 -2.00556780e-09] [-2.28910937e-09 1.98256642e-09 -2.00556780e-09] [-5.72398204e-10 -2.97371007e-09 -2.00556780e-09] [-5.72398204e-10 2.97371007e-09 2.00556780e-09] [ 2.86150757e-09 -9.91143651e-10 2.00556780e-09] [-2.28910937e-09 -1.98256642e-09 2.00556780e-09] [ 5.51143528e-09 2.30771018e-09 -5.46805084e-10] [-4.75425329e-09 3.61918787e-09 -5.46805084e-10] [-7.57181997e-10 -5.92689806e-09 -5.46805084e-10] [-7.57181997e-10 5.92689806e-09 5.46805084e-10] [ 5.51143528e-09 -2.30771018e-09 5.46805084e-10] [-4.75425329e-09 -3.61918787e-09 5.46805084e-10] [ 5.51143528e-09 2.30771018e-09 -5.46805084e-10] [-4.75425329e-09 3.61918787e-09 -5.46805084e-10] [-7.57181997e-10 -5.92689806e-09 -5.46805084e-10] [-7.57181997e-10 5.92689806e-09 5.46805084e-10] [ 5.51143528e-09 -2.30771018e-09 5.46805084e-10] [-4.75425329e-09 -3.61918787e-09 5.46805084e-10] [ 5.51143528e-09 2.30771018e-09 -5.46805084e-10] [-4.75425329e-09 3.61918787e-09 -5.46805084e-10] [-7.57181997e-10 -5.92689806e-09 -5.46805084e-10] [-7.57181997e-10 5.92689806e-09 5.46805084e-10] [ 5.51143528e-09 -2.30771018e-09 5.46805084e-10] [-4.75425329e-09 -3.61918787e-09 5.46805084e-10] [-5.51143528e-09 -2.30771018e-09 5.46805084e-10] [ 4.75425329e-09 -3.61918787e-09 5.46805084e-10] [ 7.57181997e-10 5.92689806e-09 5.46805084e-10] [ 7.57181997e-10 -5.92689806e-09 -5.46805084e-10] [-5.51143528e-09 2.30771018e-09 -5.46805084e-10] [ 4.75425329e-09 3.61918787e-09 -5.46805084e-10] [-5.51143528e-09 -2.30771018e-09 5.46805084e-10] [ 4.75425329e-09 -3.61918787e-09 5.46805084e-10] [ 7.57181997e-10 5.92689806e-09 5.46805084e-10] [ 7.57181997e-10 -5.92689806e-09 -5.46805084e-10] [-5.51143528e-09 2.30771018e-09 -5.46805084e-10] [ 4.75425329e-09 3.61918787e-09 -5.46805084e-10] [-5.51143528e-09 -2.30771018e-09 5.46805084e-10] [ 4.75425329e-09 -3.61918787e-09 5.46805084e-10] [ 7.57181997e-10 5.92689806e-09 5.46805084e-10] [ 7.57181997e-10 -5.92689806e-09 -5.46805084e-10] [-5.51143528e-09 2.30771018e-09 -5.46805084e-10] [ 4.75425329e-09 3.61918787e-09 -5.46805084e-10] [ 4.88792244e-09 2.33231890e-10 1.53217812e-10] [-2.64594596e-09 4.11644906e-09 1.53217812e-10] [-2.24197648e-09 -4.34968095e-09 1.53217812e-10] [-2.24197648e-09 4.34968095e-09 -1.53217812e-10] [ 4.88792244e-09 -2.33231890e-10 -1.53217812e-10] [-2.64594596e-09 -4.11644906e-09 -1.53217812e-10] [ 4.88792244e-09 2.33231890e-10 1.53217812e-10] [-2.64594596e-09 4.11644906e-09 1.53217812e-10] [-2.24197648e-09 -4.34968095e-09 1.53217812e-10] [-2.24197648e-09 4.34968095e-09 -1.53217812e-10] [ 4.88792244e-09 -2.33231890e-10 -1.53217812e-10] [-2.64594596e-09 -4.11644906e-09 -1.53217812e-10] [ 4.88792244e-09 2.33231890e-10 1.53217812e-10] [-2.64594596e-09 4.11644906e-09 1.53217812e-10] [-2.24197648e-09 -4.34968095e-09 1.53217812e-10] [-2.24197648e-09 4.34968095e-09 -1.53217812e-10] [ 4.88792244e-09 -2.33231890e-10 -1.53217812e-10] [-2.64594596e-09 -4.11644906e-09 -1.53217812e-10] [-4.88792244e-09 -2.33231890e-10 -1.53217812e-10] [ 2.64594596e-09 -4.11644906e-09 -1.53217812e-10] [ 2.24197648e-09 4.34968095e-09 -1.53217812e-10] [ 2.24197648e-09 -4.34968095e-09 1.53217812e-10] [-4.88792244e-09 2.33231890e-10 1.53217812e-10] [ 2.64594596e-09 4.11644906e-09 1.53217812e-10] [-4.88792244e-09 -2.33231890e-10 -1.53217812e-10] [ 2.64594596e-09 -4.11644906e-09 -1.53217812e-10] [ 2.24197648e-09 4.34968095e-09 -1.53217812e-10] [ 2.24197648e-09 -4.34968095e-09 1.53217812e-10] [-4.88792244e-09 2.33231890e-10 1.53217812e-10] [ 2.64594596e-09 4.11644906e-09 1.53217812e-10] [-4.88792244e-09 -2.33231890e-10 -1.53217812e-10] [ 2.64594596e-09 -4.11644906e-09 -1.53217812e-10] [ 2.24197648e-09 4.34968095e-09 -1.53217812e-10] [ 2.24197648e-09 -4.34968095e-09 1.53217812e-10] [-4.88792244e-09 2.33231890e-10 1.53217812e-10] [ 2.64594596e-09 4.11644906e-09 1.53217812e-10]] stress = [-1.00917205e-10 -1.00917205e-10 3.63402295e-11 -4.14713899e-34 -6.41440213e-47 3.21093202e-26] energy per atom = -7.059546196551325 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0