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 15:13:25 -1259.900131 5.613678 BFGS: 1 15:13:25 -1266.399608 2.385066 BFGS: 2 15:13:25 -1268.630242 0.924523 BFGS: 3 15:13:26 -1269.565260 0.539208 BFGS: 4 15:13:27 -1269.928545 0.426878 BFGS: 5 15:13:27 -1270.109582 0.291540 BFGS: 6 15:13:28 -1270.272000 0.295699 BFGS: 7 15:13:28 -1270.391578 0.295132 BFGS: 8 15:13:28 -1270.506122 0.188461 BFGS: 9 15:13:29 -1270.548487 0.170689 BFGS: 10 15:13:29 -1270.569115 0.123401 BFGS: 11 15:13:30 -1270.592578 0.114200 BFGS: 12 15:13:30 -1270.612079 0.104229 BFGS: 13 15:13:30 -1270.622253 0.071108 BFGS: 14 15:13:31 -1270.627655 0.063086 BFGS: 15 15:13:31 -1270.632735 0.058434 BFGS: 16 15:13:32 -1270.637072 0.060810 BFGS: 17 15:13:32 -1270.638999 0.064975 BFGS: 18 15:13:33 -1270.639553 0.066457 BFGS: 19 15:13:34 -1270.639904 0.067241 BFGS: 20 15:13:35 -1270.640531 0.067436 BFGS: 21 15:13:36 -1270.641532 0.066891 BFGS: 22 15:13:36 -1270.643123 0.064881 BFGS: 23 15:13:37 -1270.645502 0.061247 BFGS: 24 15:13:37 -1270.648831 0.056004 BFGS: 25 15:13:38 -1270.652290 0.051432 BFGS: 26 15:13:38 -1270.655794 0.047941 BFGS: 27 15:13:39 -1270.659258 0.058650 BFGS: 28 15:13:39 -1270.663002 0.069888 BFGS: 29 15:13:39 -1270.667145 0.074532 BFGS: 30 15:13:39 -1270.671575 0.075610 BFGS: 31 15:13:40 -1270.676168 0.074695 BFGS: 32 15:13:40 -1270.680820 0.072501 BFGS: 33 15:13:40 -1270.685442 0.069389 BFGS: 34 15:13:41 -1270.689953 0.065579 BFGS: 35 15:13:42 -1270.694279 0.061430 BFGS: 36 15:13:42 -1270.698358 0.056737 BFGS: 37 15:13:42 -1270.702137 0.051358 BFGS: 38 15:13:43 -1270.705575 0.045938 BFGS: 39 15:13:43 -1270.708637 0.040354 BFGS: 40 15:13:44 -1270.711298 0.034622 BFGS: 41 15:13:44 -1270.713539 0.028791 BFGS: 42 15:13:44 -1270.715342 0.022921 BFGS: 43 15:13:45 -1270.716696 0.017752 BFGS: 44 15:13:45 -1270.717593 0.012924 BFGS: 45 15:13:45 -1270.718025 0.007442 BFGS: 46 15:13:46 -1270.718105 0.006240 BFGS: 47 15:13:47 -1270.718214 0.005053 BFGS: 48 15:13:47 -1270.718291 0.003177 BFGS: 49 15:13:48 -1270.718313 0.001113 BFGS: 50 15:13:48 -1270.718315 0.000398 BFGS: 51 15:13:49 -1270.718315 0.000188 BFGS: 52 15:13:49 -1270.718315 0.000054 BFGS: 53 15:13:50 -1270.718315 0.000012 BFGS: 54 15:13:50 -1270.718315 0.000003 BFGS: 55 15:13:50 -1270.718315 0.000000 BFGS: 56 15:13:51 -1270.718315 0.000000 BFGS: 57 15:13:51 -1270.718315 0.000000 Minimization converged after 57 steps. Maximum force component: 6.93044323532831e-09 eV/Angstrom Maximum stress component: 1.0091950005033193e-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([[9.275640896979018, -2.2893444011381557e-18, 3.8340282147284214e-38], [-4.637820448489509, 8.032940653165706, 1.5781963800431603e-38], [-1.0509756448400545e-36, 6.709590329190978e-38, 26.31084374103784]]) forces = [[-3.45017606e-09 1.99196008e-09 -5.77555672e-09] [ 1.02387633e-24 -3.98392016e-09 -5.77555672e-09] [ 3.45017606e-09 1.99196008e-09 -5.77555672e-09] [ 3.45017606e-09 -1.99196008e-09 5.77555672e-09] [-3.45017606e-09 -1.99196008e-09 5.77555672e-09] [-5.44336934e-25 3.98392016e-09 5.77555672e-09] [-3.45017606e-09 1.99196008e-09 -5.77555672e-09] [ 5.44336934e-25 -3.98392016e-09 -5.77555672e-09] [ 3.45017606e-09 1.99196008e-09 -5.77555672e-09] [ 3.45017606e-09 -1.99196008e-09 5.77555672e-09] [-3.45017606e-09 -1.99196008e-09 5.77555672e-09] [-6.10286023e-25 3.98392016e-09 5.77555672e-09] [-3.45017606e-09 1.99196008e-09 -5.77555672e-09] [-6.30484896e-25 -3.98392016e-09 -5.77555672e-09] [ 3.45017606e-09 1.99196008e-09 -5.77555672e-09] [ 3.45017606e-09 -1.99196008e-09 5.77555672e-09] [-3.45017606e-09 -1.99196008e-09 5.77555672e-09] [-1.96695716e-25 3.98392016e-09 5.77555672e-09] [ 6.00193990e-09 -3.46522162e-09 3.30211302e-09] [-1.44226631e-24 6.93044324e-09 3.30211302e-09] [-6.00193990e-09 -3.46522162e-09 3.30211302e-09] [-6.00193990e-09 3.46522162e-09 -3.30211302e-09] [ 6.00193990e-09 3.46522162e-09 -3.30211302e-09] [-3.43993088e-25 -6.93044324e-09 -3.30211302e-09] [ 6.00193990e-09 -3.46522162e-09 3.30211302e-09] [ 8.23532483e-25 6.93044324e-09 3.30211302e-09] [-6.00193990e-09 -3.46522162e-09 3.30211302e-09] [-6.00193990e-09 3.46522162e-09 -3.30211302e-09] [ 6.00193990e-09 3.46522162e-09 -3.30211302e-09] [ 1.57416449e-24 -6.93044324e-09 -3.30211302e-09] [ 6.00193990e-09 -3.46522162e-09 3.30211302e-09] [-1.44226631e-24 6.93044324e-09 3.30211302e-09] [-6.00193990e-09 -3.46522162e-09 3.30211302e-09] [-6.00193990e-09 3.46522162e-09 -3.30211302e-09] [ 6.00193990e-09 3.46522162e-09 -3.30211302e-09] [ 4.83187525e-25 -6.93044324e-09 -3.30211302e-09] [-8.98419999e-10 -8.53436259e-10 -6.83295411e-09] [ 1.18830748e-09 -3.51336413e-10 -6.83295411e-09] [-2.89887481e-10 1.20477267e-09 -6.83295411e-09] [-2.89887481e-10 -1.20477267e-09 6.83295411e-09] [-8.98419999e-10 8.53436259e-10 6.83295411e-09] [ 1.18830748e-09 3.51336413e-10 6.83295411e-09] [-8.98419999e-10 -8.53436259e-10 -6.83295411e-09] [ 1.18830748e-09 -3.51336413e-10 -6.83295411e-09] [-2.89887481e-10 1.20477267e-09 -6.83295411e-09] [-2.89887481e-10 -1.20477267e-09 6.83295411e-09] [-8.98419999e-10 8.53436259e-10 6.83295411e-09] [ 1.18830748e-09 3.51336413e-10 6.83295411e-09] [-8.98419999e-10 -8.53436259e-10 -6.83295411e-09] [ 1.18830748e-09 -3.51336413e-10 -6.83295411e-09] [-2.89887481e-10 1.20477267e-09 -6.83295411e-09] [-2.89887481e-10 -1.20477267e-09 6.83295411e-09] [-8.98419999e-10 8.53436259e-10 6.83295411e-09] [ 1.18830748e-09 3.51336413e-10 6.83295411e-09] [ 8.98419999e-10 8.53436259e-10 6.83295411e-09] [-1.18830748e-09 3.51336413e-10 6.83295411e-09] [ 2.89887481e-10 -1.20477267e-09 6.83295411e-09] [ 2.89887481e-10 1.20477267e-09 -6.83295411e-09] [ 8.98419999e-10 -8.53436259e-10 -6.83295411e-09] [-1.18830748e-09 -3.51336413e-10 -6.83295411e-09] [ 8.98419999e-10 8.53436259e-10 6.83295411e-09] [-1.18830748e-09 3.51336413e-10 6.83295411e-09] [ 2.89887481e-10 -1.20477267e-09 6.83295411e-09] [ 2.89887481e-10 1.20477267e-09 -6.83295411e-09] [ 8.98419999e-10 -8.53436259e-10 -6.83295411e-09] [-1.18830748e-09 -3.51336413e-10 -6.83295411e-09] [ 8.98419999e-10 8.53436259e-10 6.83295411e-09] [-1.18830748e-09 3.51336413e-10 6.83295411e-09] [ 2.89887481e-10 -1.20477267e-09 6.83295411e-09] [ 2.89887481e-10 1.20477267e-09 -6.83295411e-09] [ 8.98419999e-10 -8.53436259e-10 -6.83295411e-09] [-1.18830748e-09 -3.51336413e-10 -6.83295411e-09] [-2.86154884e-09 -9.90987602e-10 2.00576732e-09] [ 2.28899486e-09 -1.98268019e-09 2.00576732e-09] [ 5.72553980e-10 2.97366779e-09 2.00576732e-09] [ 5.72553980e-10 -2.97366779e-09 -2.00576732e-09] [-2.86154884e-09 9.90987602e-10 -2.00576732e-09] [ 2.28899486e-09 1.98268019e-09 -2.00576732e-09] [-2.86154884e-09 -9.90987602e-10 2.00576732e-09] [ 2.28899486e-09 -1.98268019e-09 2.00576732e-09] [ 5.72553980e-10 2.97366779e-09 2.00576732e-09] [ 5.72553980e-10 -2.97366779e-09 -2.00576732e-09] [-2.86154884e-09 9.90987602e-10 -2.00576732e-09] [ 2.28899486e-09 1.98268019e-09 -2.00576732e-09] [-2.86154884e-09 -9.90987602e-10 2.00576732e-09] [ 2.28899486e-09 -1.98268019e-09 2.00576732e-09] [ 5.72553980e-10 2.97366779e-09 2.00576732e-09] [ 5.72553980e-10 -2.97366779e-09 -2.00576732e-09] [-2.86154884e-09 9.90987602e-10 -2.00576732e-09] [ 2.28899486e-09 1.98268019e-09 -2.00576732e-09] [ 2.86154884e-09 9.90987602e-10 -2.00576732e-09] [-2.28899486e-09 1.98268019e-09 -2.00576732e-09] [-5.72553980e-10 -2.97366779e-09 -2.00576732e-09] [-5.72553980e-10 2.97366779e-09 2.00576732e-09] [ 2.86154884e-09 -9.90987602e-10 2.00576732e-09] [-2.28899486e-09 -1.98268019e-09 2.00576732e-09] [ 2.86154884e-09 9.90987602e-10 -2.00576732e-09] [-2.28899486e-09 1.98268019e-09 -2.00576732e-09] [-5.72553980e-10 -2.97366779e-09 -2.00576732e-09] [-5.72553980e-10 2.97366779e-09 2.00576732e-09] [ 2.86154884e-09 -9.90987602e-10 2.00576732e-09] [-2.28899486e-09 -1.98268019e-09 2.00576732e-09] [ 2.86154884e-09 9.90987602e-10 -2.00576732e-09] [-2.28899486e-09 1.98268019e-09 -2.00576732e-09] [-5.72553980e-10 -2.97366779e-09 -2.00576732e-09] [-5.72553980e-10 2.97366779e-09 2.00576732e-09] [ 2.86154884e-09 -9.90987602e-10 2.00576732e-09] [-2.28899486e-09 -1.98268019e-09 2.00576732e-09] [ 5.51136492e-09 2.30785039e-09 -5.46906408e-10] [-4.75433952e-09 3.61905684e-09 -5.46906408e-10] [-7.57025396e-10 -5.92690722e-09 -5.46906408e-10] [-7.57025396e-10 5.92690722e-09 5.46906408e-10] [ 5.51136492e-09 -2.30785039e-09 5.46906408e-10] [-4.75433952e-09 -3.61905684e-09 5.46906408e-10] [ 5.51136492e-09 2.30785039e-09 -5.46906408e-10] [-4.75433952e-09 3.61905684e-09 -5.46906408e-10] [-7.57025396e-10 -5.92690722e-09 -5.46906408e-10] [-7.57025396e-10 5.92690722e-09 5.46906408e-10] [ 5.51136492e-09 -2.30785039e-09 5.46906408e-10] [-4.75433952e-09 -3.61905684e-09 5.46906408e-10] [ 5.51136492e-09 2.30785039e-09 -5.46906408e-10] [-4.75433952e-09 3.61905684e-09 -5.46906408e-10] [-7.57025396e-10 -5.92690722e-09 -5.46906408e-10] [-7.57025396e-10 5.92690722e-09 5.46906408e-10] [ 5.51136492e-09 -2.30785039e-09 5.46906408e-10] [-4.75433952e-09 -3.61905684e-09 5.46906408e-10] [-5.51136492e-09 -2.30785039e-09 5.46906408e-10] [ 4.75433952e-09 -3.61905684e-09 5.46906408e-10] [ 7.57025396e-10 5.92690722e-09 5.46906408e-10] [ 7.57025396e-10 -5.92690722e-09 -5.46906408e-10] [-5.51136492e-09 2.30785039e-09 -5.46906408e-10] [ 4.75433952e-09 3.61905684e-09 -5.46906408e-10] [-5.51136492e-09 -2.30785039e-09 5.46906408e-10] [ 4.75433952e-09 -3.61905684e-09 5.46906408e-10] [ 7.57025396e-10 5.92690722e-09 5.46906408e-10] [ 7.57025396e-10 -5.92690722e-09 -5.46906408e-10] [-5.51136492e-09 2.30785039e-09 -5.46906408e-10] [ 4.75433952e-09 3.61905684e-09 -5.46906408e-10] [-5.51136492e-09 -2.30785039e-09 5.46906408e-10] [ 4.75433952e-09 -3.61905684e-09 5.46906408e-10] [ 7.57025396e-10 5.92690722e-09 5.46906408e-10] [ 7.57025396e-10 -5.92690722e-09 -5.46906408e-10] [-5.51136492e-09 2.30785039e-09 -5.46906408e-10] [ 4.75433952e-09 3.61905684e-09 -5.46906408e-10] [ 4.88786533e-09 2.33286763e-10 1.53225314e-10] [-2.64596493e-09 4.11637216e-09 1.53225314e-10] [-2.24190040e-09 -4.34965893e-09 1.53225314e-10] [-2.24190040e-09 4.34965893e-09 -1.53225314e-10] [ 4.88786533e-09 -2.33286763e-10 -1.53225314e-10] [-2.64596493e-09 -4.11637216e-09 -1.53225314e-10] [ 4.88786533e-09 2.33286763e-10 1.53225314e-10] [-2.64596493e-09 4.11637216e-09 1.53225314e-10] [-2.24190040e-09 -4.34965893e-09 1.53225314e-10] [-2.24190040e-09 4.34965893e-09 -1.53225314e-10] [ 4.88786533e-09 -2.33286763e-10 -1.53225314e-10] [-2.64596493e-09 -4.11637216e-09 -1.53225314e-10] [ 4.88786533e-09 2.33286763e-10 1.53225314e-10] [-2.64596493e-09 4.11637216e-09 1.53225314e-10] [-2.24190040e-09 -4.34965893e-09 1.53225314e-10] [-2.24190040e-09 4.34965893e-09 -1.53225314e-10] [ 4.88786533e-09 -2.33286763e-10 -1.53225314e-10] [-2.64596493e-09 -4.11637216e-09 -1.53225314e-10] [-4.88786533e-09 -2.33286763e-10 -1.53225314e-10] [ 2.64596493e-09 -4.11637216e-09 -1.53225314e-10] [ 2.24190040e-09 4.34965893e-09 -1.53225314e-10] [ 2.24190040e-09 -4.34965893e-09 1.53225314e-10] [-4.88786533e-09 2.33286763e-10 1.53225314e-10] [ 2.64596493e-09 4.11637216e-09 1.53225314e-10] [-4.88786533e-09 -2.33286763e-10 -1.53225314e-10] [ 2.64596493e-09 -4.11637216e-09 -1.53225314e-10] [ 2.24190040e-09 4.34965893e-09 -1.53225314e-10] [ 2.24190040e-09 -4.34965893e-09 1.53225314e-10] [-4.88786533e-09 2.33286763e-10 1.53225314e-10] [ 2.64596493e-09 4.11637216e-09 1.53225314e-10] [-4.88786533e-09 -2.33286763e-10 -1.53225314e-10] [ 2.64596493e-09 -4.11637216e-09 -1.53225314e-10] [ 2.24190040e-09 4.34965893e-09 -1.53225314e-10] [ 2.24190040e-09 -4.34965893e-09 1.53225314e-10] [-4.88786533e-09 2.33286763e-10 1.53225314e-10] [ 2.64596493e-09 4.11637216e-09 1.53225314e-10]] stress = [-1.00919500e-10 -1.00919500e-10 3.63401896e-11 -1.65885559e-33 -2.87322217e-33 -1.04270339e-26] energy per atom = -7.059546196551321 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0