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: EDIP_LAMMPS_LucasBertolusPizzagalli_2009_SiC__MO_634310164305_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 16:03:05 -1248.913191 5.3741 BFGS: 1 16:03:05 -1258.269474 1.9823 BFGS: 2 16:03:05 -1266.022030 1.9057 BFGS: 3 16:03:05 -1272.471345 2.0499 BFGS: 4 16:03:06 -1277.538545 2.0565 BFGS: 5 16:03:06 -1280.619685 1.3072 BFGS: 6 16:03:06 -1281.725297 0.5344 BFGS: 7 16:03:07 -1282.122240 0.4833 BFGS: 8 16:03:07 -1282.498085 0.3825 BFGS: 9 16:03:08 -1282.641606 0.3038 BFGS: 10 16:03:08 -1282.730907 0.2085 BFGS: 11 16:03:08 -1282.793544 0.1848 BFGS: 12 16:03:09 -1282.850378 0.1928 BFGS: 13 16:03:09 -1282.882244 0.1210 BFGS: 14 16:03:09 -1282.898795 0.0806 BFGS: 15 16:03:09 -1282.909697 0.0685 BFGS: 16 16:03:09 -1282.918111 0.0704 BFGS: 17 16:03:10 -1282.921185 0.0361 BFGS: 18 16:03:10 -1282.921782 0.0145 BFGS: 19 16:03:10 -1282.921980 0.0145 BFGS: 20 16:03:10 -1282.922216 0.0151 BFGS: 21 16:03:11 -1282.922451 0.0177 BFGS: 22 16:03:11 -1282.922672 0.0149 BFGS: 23 16:03:11 -1282.922881 0.0144 BFGS: 24 16:03:11 -1282.923059 0.0148 BFGS: 25 16:03:12 -1282.923157 0.0150 BFGS: 26 16:03:12 -1282.923192 0.0150 BFGS: 27 16:03:13 -1282.923213 0.0149 BFGS: 28 16:03:13 -1282.923250 0.0148 BFGS: 29 16:03:14 -1282.923314 0.0146 BFGS: 30 16:03:14 -1282.923401 0.0145 BFGS: 31 16:03:15 -1282.923482 0.0144 BFGS: 32 16:03:15 -1282.923553 0.0143 BFGS: 33 16:03:16 -1282.923655 0.0145 BFGS: 34 16:03:16 -1282.923869 0.0237 BFGS: 35 16:03:17 -1282.924324 0.0340 BFGS: 36 16:03:18 -1282.925060 0.0392 BFGS: 37 16:03:19 -1282.925769 0.0322 BFGS: 38 16:03:19 -1282.926285 0.0119 BFGS: 39 16:03:20 -1282.926351 0.0026 BFGS: 40 16:03:20 -1282.926358 0.0002 BFGS: 41 16:03:21 -1282.926358 0.0001 BFGS: 42 16:03:21 -1282.926358 0.0000 BFGS: 43 16:03:21 -1282.926358 0.0000 BFGS: 44 16:03:21 -1282.926358 0.0000 BFGS: 45 16:03:21 -1282.926358 0.0000 BFGS: 46 16:03:21 -1282.926358 0.0000 BFGS: 47 16:03:22 -1282.926358 0.0000 BFGS: 48 16:03:22 -1282.926358 0.0000 Minimization converged after 48 steps. Maximum force component: 3.855916362489036e-09 eV/Angstrom Maximum stress component: 3.656499817069923e-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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', '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 = [[9.86573980e-02 9.01342602e-01 1.43389424e-01] [9.86573980e-02 1.97314796e-01 1.43389424e-01] [8.02685204e-01 9.01342602e-01 1.43389424e-01] [9.01342602e-01 9.86573980e-02 8.56610576e-01] [1.97314796e-01 9.86573980e-02 8.56610576e-01] [9.01342602e-01 8.02685204e-01 8.56610576e-01] [7.65324065e-01 2.34675935e-01 4.76722757e-01] [7.65324065e-01 5.30648129e-01 4.76722757e-01] [4.69351871e-01 2.34675935e-01 4.76722757e-01] [5.68009269e-01 4.31990731e-01 1.89943910e-01] [8.63981463e-01 4.31990731e-01 1.89943910e-01] [5.68009269e-01 1.36018537e-01 1.89943910e-01] [4.31990731e-01 5.68009269e-01 8.10056090e-01] [4.31990731e-01 8.63981463e-01 8.10056090e-01] [1.36018537e-01 5.68009269e-01 8.10056090e-01] [2.34675935e-01 7.65324065e-01 5.23277243e-01] [5.30648129e-01 7.65324065e-01 5.23277243e-01] [2.34675935e-01 4.69351871e-01 5.23277243e-01] [1.38486800e-01 8.61513200e-01 9.18238212e-02] [1.38486800e-01 2.76973601e-01 9.18238212e-02] [7.23026399e-01 8.61513200e-01 9.18238212e-02] [8.61513200e-01 1.38486800e-01 9.08176179e-01] [2.76973601e-01 1.38486800e-01 9.08176179e-01] [8.61513200e-01 7.23026399e-01 9.08176179e-01] [8.05153467e-01 1.94846533e-01 4.25157155e-01] [8.05153467e-01 6.10306934e-01 4.25157155e-01] [3.89693066e-01 1.94846533e-01 4.25157155e-01] [5.28179866e-01 4.71820134e-01 2.41509512e-01] [9.43640268e-01 4.71820134e-01 2.41509512e-01] [5.28179866e-01 5.63597324e-02 2.41509512e-01] [4.71820134e-01 5.28179866e-01 7.58490488e-01] [4.71820134e-01 9.43640268e-01 7.58490488e-01] [5.63597324e-02 5.28179866e-01 7.58490488e-01] [1.94846533e-01 8.05153467e-01 5.74842845e-01] [6.10306934e-01 8.05153467e-01 5.74842845e-01] [1.94846533e-01 3.89693066e-01 5.74842845e-01] [7.00488140e-01 1.28245671e-01 1.56276423e-01] [8.71754329e-01 5.72242469e-01 1.56276423e-01] [4.27757531e-01 2.99511860e-01 1.56276423e-01] [1.28245671e-01 7.00488140e-01 8.43723577e-01] [5.72242469e-01 8.71754329e-01 8.43723577e-01] [2.99511860e-01 4.27757531e-01 8.43723577e-01] [3.67154807e-01 4.61579004e-01 4.89609757e-01] [5.38420996e-01 9.05575803e-01 4.89609757e-01] [9.44241973e-02 6.32845193e-01 4.89609757e-01] [7.94912338e-01 3.38214735e-02 1.77056910e-01] [2.38909136e-01 2.05087662e-01 1.77056910e-01] [9.66178526e-01 7.61090864e-01 1.77056910e-01] [3.38214735e-02 7.94912338e-01 8.22943090e-01] [2.05087662e-01 2.38909136e-01 8.22943090e-01] [7.61090864e-01 9.66178526e-01 8.22943090e-01] [4.61579004e-01 3.67154807e-01 5.10390243e-01] [9.05575803e-01 5.38420996e-01 5.10390243e-01] [6.32845193e-01 9.44241973e-02 5.10390243e-01] [2.99511860e-01 8.71754329e-01 8.43723577e-01] [1.28245671e-01 4.27757531e-01 8.43723577e-01] [5.72242469e-01 7.00488140e-01 8.43723577e-01] [8.71754329e-01 2.99511860e-01 1.56276423e-01] [4.27757531e-01 1.28245671e-01 1.56276423e-01] [7.00488140e-01 5.72242469e-01 1.56276423e-01] [9.66178526e-01 2.05087662e-01 1.77056910e-01] [7.94912338e-01 7.61090864e-01 1.77056910e-01] [2.38909136e-01 3.38214735e-02 1.77056910e-01] [5.38420996e-01 6.32845193e-01 4.89609757e-01] [9.44241973e-02 4.61579004e-01 4.89609757e-01] [3.67154807e-01 9.05575803e-01 4.89609757e-01] [6.32845193e-01 5.38420996e-01 5.10390243e-01] [4.61579004e-01 9.44241973e-02 5.10390243e-01] [9.05575803e-01 3.67154807e-01 5.10390243e-01] [2.05087662e-01 9.66178526e-01 8.22943090e-01] [7.61090864e-01 7.94912338e-01 8.22943090e-01] [3.38214735e-02 2.38909136e-01 8.22943090e-01] [6.23148578e-01 8.17468906e-02 1.02912393e-01] [9.18253109e-01 5.41401688e-01 1.02912393e-01] [4.58598312e-01 3.76851422e-01 1.02912393e-01] [8.17468906e-02 6.23148578e-01 8.97087607e-01] [5.41401688e-01 9.18253109e-01 8.97087607e-01] [3.76851422e-01 4.58598312e-01 8.97087607e-01] [2.89815245e-01 4.15080224e-01 4.36245726e-01] [5.84919776e-01 8.74735021e-01 4.36245726e-01] [1.25264979e-01 7.10184755e-01 4.36245726e-01] [7.48413557e-01 9.56481911e-01 2.30420941e-01] [2.08068354e-01 2.51586443e-01 2.30420941e-01] [4.35180886e-02 7.91931646e-01 2.30420941e-01] [9.56481911e-01 7.48413557e-01 7.69579059e-01] [2.51586443e-01 2.08068354e-01 7.69579059e-01] [7.91931646e-01 4.35180886e-02 7.69579059e-01] [4.15080224e-01 2.89815245e-01 5.63754274e-01] [8.74735021e-01 5.84919776e-01 5.63754274e-01] [7.10184755e-01 1.25264979e-01 5.63754274e-01] [3.76851422e-01 9.18253109e-01 8.97087607e-01] [8.17468906e-02 4.58598312e-01 8.97087607e-01] [5.41401688e-01 6.23148578e-01 8.97087607e-01] [9.18253109e-01 3.76851422e-01 1.02912393e-01] [4.58598312e-01 8.17468906e-02 1.02912393e-01] [6.23148578e-01 5.41401688e-01 1.02912393e-01] [4.35180886e-02 2.51586443e-01 2.30420941e-01] [7.48413557e-01 7.91931646e-01 2.30420941e-01] [2.08068354e-01 9.56481911e-01 2.30420941e-01] [5.84919776e-01 7.10184755e-01 4.36245726e-01] [1.25264979e-01 4.15080224e-01 4.36245726e-01] [2.89815245e-01 8.74735021e-01 4.36245726e-01] [7.10184755e-01 5.84919776e-01 5.63754274e-01] [4.15080224e-01 1.25264979e-01 5.63754274e-01] [8.74735021e-01 2.89815245e-01 5.63754274e-01] [2.51586443e-01 4.35180886e-02 7.69579059e-01] [7.91931646e-01 7.48413557e-01 7.69579059e-01] [9.56481911e-01 2.08068354e-01 7.69579059e-01] [6.43257730e-01 6.84009638e-01 7.06400983e-02] [3.15990362e-01 9.59248092e-01 7.06400983e-02] [4.07519077e-02 3.56742270e-01 7.06400983e-02] [6.84009638e-01 6.43257730e-01 9.29359902e-01] [9.59248092e-01 3.15990362e-01 9.29359902e-01] [3.56742270e-01 4.07519077e-02 9.29359902e-01] [3.09924397e-01 1.73429713e-02 4.03973432e-01] [9.82657029e-01 2.92581426e-01 4.03973432e-01] [7.07418574e-01 6.90075603e-01 4.03973432e-01] [3.50676305e-01 9.76591064e-01 2.62693235e-01] [6.25914759e-01 6.49323695e-01 2.62693235e-01] [2.34089364e-02 3.74085241e-01 2.62693235e-01] [9.76591064e-01 3.50676305e-01 7.37306765e-01] [6.49323695e-01 6.25914759e-01 7.37306765e-01] [3.74085241e-01 2.34089364e-02 7.37306765e-01] [1.73429713e-02 3.09924397e-01 5.96026568e-01] [2.92581426e-01 9.82657029e-01 5.96026568e-01] [6.90075603e-01 7.07418574e-01 5.96026568e-01] [3.56742270e-01 3.15990362e-01 9.29359902e-01] [6.84009638e-01 4.07519077e-02 9.29359902e-01] [9.59248092e-01 6.43257730e-01 9.29359902e-01] [3.15990362e-01 3.56742270e-01 7.06400983e-02] [4.07519077e-02 6.84009638e-01 7.06400983e-02] [6.43257730e-01 9.59248092e-01 7.06400983e-02] [2.34089364e-02 6.49323695e-01 2.62693235e-01] [3.50676305e-01 3.74085241e-01 2.62693235e-01] [6.25914759e-01 9.76591064e-01 2.62693235e-01] [9.82657029e-01 6.90075603e-01 4.03973432e-01] [7.07418574e-01 1.73429713e-02 4.03973432e-01] [3.09924397e-01 2.92581426e-01 4.03973432e-01] [6.90075603e-01 9.82657029e-01 5.96026568e-01] [1.73429713e-02 7.07418574e-01 5.96026568e-01] [2.92581426e-01 3.09924397e-01 5.96026568e-01] [6.49323695e-01 2.34089364e-02 7.37306765e-01] [3.74085241e-01 3.50676305e-01 7.37306765e-01] [9.76591064e-01 6.25914759e-01 7.37306765e-01] [4.96525741e-01 8.30685264e-01 3.87112357e-02] [1.69314736e-01 6.65840477e-01 3.87112357e-02] [3.34159523e-01 5.03474259e-01 3.87112357e-02] [8.30685264e-01 4.96525741e-01 9.61288764e-01] [6.65840477e-01 1.69314736e-01 9.61288764e-01] [5.03474259e-01 3.34159523e-01 9.61288764e-01] [1.63192408e-01 1.64018597e-01 3.72044569e-01] [8.35981403e-01 9.99173811e-01 3.72044569e-01] [8.26189288e-04 8.36807592e-01 3.72044569e-01] [4.97351931e-01 8.29859075e-01 2.94622098e-01] [3.32507144e-01 5.02648069e-01 2.94622098e-01] [1.70140925e-01 6.67492856e-01 2.94622098e-01] [8.29859075e-01 4.97351931e-01 7.05377902e-01] [5.02648069e-01 3.32507144e-01 7.05377902e-01] [6.67492856e-01 1.70140925e-01 7.05377902e-01] [1.64018597e-01 1.63192408e-01 6.27955431e-01] [9.99173811e-01 8.35981403e-01 6.27955431e-01] [8.36807592e-01 8.26189288e-04 6.27955431e-01] [5.03474259e-01 1.69314736e-01 9.61288764e-01] [8.30685264e-01 3.34159523e-01 9.61288764e-01] [6.65840477e-01 4.96525741e-01 9.61288764e-01] [1.69314736e-01 5.03474259e-01 3.87112357e-02] [3.34159523e-01 8.30685264e-01 3.87112357e-02] [4.96525741e-01 6.65840477e-01 3.87112357e-02] [1.70140925e-01 5.02648069e-01 2.94622098e-01] [4.97351931e-01 6.67492856e-01 2.94622098e-01] [3.32507144e-01 8.29859075e-01 2.94622098e-01] [8.35981403e-01 8.36807592e-01 3.72044569e-01] [8.26189288e-04 1.64018597e-01 3.72044569e-01] [1.63192408e-01 9.99173811e-01 3.72044569e-01] [8.36807592e-01 8.35981403e-01 6.27955431e-01] [1.64018597e-01 8.26189288e-04 6.27955431e-01] [9.99173811e-01 1.63192408e-01 6.27955431e-01] [5.02648069e-01 1.70140925e-01 7.05377902e-01] [6.67492856e-01 4.97351931e-01 7.05377902e-01] [8.29859075e-01 3.32507144e-01 7.05377902e-01]] cellpar = Cell([[9.231642505775383, -6.396375397738192e-21, -6.516041558876026e-37], [-4.615821252887692, 7.9948369286577154, -4.670152023011585e-38], [-1.565447548377494e-36, -8.30359902889327e-37, 26.342282302282687]]) forces = [[ 5.18502950e-10 -2.99357817e-10 -2.16296556e-09] [-5.17900966e-26 5.98715635e-10 -2.16296556e-09] [-5.18502950e-10 -2.99357817e-10 -2.16296556e-09] [-5.18502950e-10 2.99357817e-10 2.16296556e-09] [ 5.18502950e-10 2.99357817e-10 2.16296556e-09] [-1.03306268e-25 -5.98715635e-10 2.16296556e-09] [ 5.18502950e-10 -2.99357817e-10 -2.16296556e-09] [ 5.16074800e-26 5.98715635e-10 -2.16296556e-09] [-5.18502950e-10 -2.99357817e-10 -2.16296556e-09] [-5.18502950e-10 2.99357817e-10 2.16296556e-09] [ 5.18502950e-10 2.99357817e-10 2.16296556e-09] [ 8.05061146e-27 -5.98715635e-10 2.16296556e-09] [ 5.18502950e-10 -2.99357817e-10 -2.16296556e-09] [-1.27366794e-25 5.98715635e-10 -2.16296556e-09] [-5.18502950e-10 -2.99357817e-10 -2.16296556e-09] [-5.18502950e-10 2.99357817e-10 2.16296556e-09] [ 5.18502950e-10 2.99357817e-10 2.16296556e-09] [ 1.19407491e-25 -5.98715635e-10 2.16296556e-09] [-1.87869573e-09 1.08466548e-09 -1.55968929e-10] [ 2.00049924e-25 -2.16933097e-09 -1.55968929e-10] [ 1.87869573e-09 1.08466548e-09 -1.55968929e-10] [ 1.87869573e-09 -1.08466548e-09 1.55968929e-10] [-1.87869573e-09 -1.08466548e-09 1.55968929e-10] [ 3.85824416e-26 2.16933097e-09 1.55968929e-10] [-1.87869573e-09 1.08466548e-09 -1.55968929e-10] [-3.85824416e-26 -2.16933097e-09 -1.55968929e-10] [ 1.87869573e-09 1.08466548e-09 -1.55968929e-10] [ 1.87869573e-09 -1.08466548e-09 1.55968929e-10] [-1.87869573e-09 -1.08466548e-09 1.55968929e-10] [-2.00049924e-25 2.16933097e-09 1.55968929e-10] [-1.87869573e-09 1.08466548e-09 -1.55968929e-10] [-5.79521598e-25 -2.16933097e-09 -1.55968929e-10] [ 1.87869573e-09 1.08466548e-09 -1.55968929e-10] [ 1.87869573e-09 -1.08466548e-09 1.55968929e-10] [-1.87869573e-09 -1.08466548e-09 1.55968929e-10] [ 1.02256867e-25 2.16933097e-09 1.55968929e-10] [-2.06070456e-10 1.18092606e-09 -2.58710559e-09] [-9.19676739e-10 -7.68925279e-10 -2.58710559e-09] [ 1.12574719e-09 -4.12000780e-10 -2.58710559e-09] [ 1.12574719e-09 4.12000780e-10 2.58710559e-09] [-2.06070456e-10 -1.18092606e-09 2.58710559e-09] [-9.19676739e-10 7.68925279e-10 2.58710559e-09] [-2.06070456e-10 1.18092606e-09 -2.58710559e-09] [-9.19676739e-10 -7.68925279e-10 -2.58710559e-09] [ 1.12574719e-09 -4.12000780e-10 -2.58710559e-09] [ 1.12574719e-09 4.12000780e-10 2.58710559e-09] [-2.06070456e-10 -1.18092606e-09 2.58710559e-09] [-9.19676739e-10 7.68925279e-10 2.58710559e-09] [-2.06070456e-10 1.18092606e-09 -2.58710559e-09] [-9.19676739e-10 -7.68925279e-10 -2.58710559e-09] [ 1.12574719e-09 -4.12000780e-10 -2.58710559e-09] [ 1.12574719e-09 4.12000780e-10 2.58710559e-09] [-2.06070456e-10 -1.18092606e-09 2.58710559e-09] [-9.19676739e-10 7.68925279e-10 2.58710559e-09] [ 2.06070456e-10 -1.18092606e-09 2.58710559e-09] [ 9.19676739e-10 7.68925279e-10 2.58710559e-09] [-1.12574719e-09 4.12000780e-10 2.58710559e-09] [-1.12574719e-09 -4.12000780e-10 -2.58710559e-09] [ 2.06070456e-10 1.18092606e-09 -2.58710559e-09] [ 9.19676739e-10 -7.68925279e-10 -2.58710559e-09] [ 2.06070456e-10 -1.18092606e-09 2.58710559e-09] [ 9.19676739e-10 7.68925279e-10 2.58710559e-09] [-1.12574719e-09 4.12000780e-10 2.58710559e-09] [-1.12574719e-09 -4.12000780e-10 -2.58710559e-09] [ 2.06070456e-10 1.18092606e-09 -2.58710559e-09] [ 9.19676739e-10 -7.68925279e-10 -2.58710559e-09] [ 2.06070456e-10 -1.18092606e-09 2.58710559e-09] [ 9.19676739e-10 7.68925279e-10 2.58710559e-09] [-1.12574719e-09 4.12000780e-10 2.58710559e-09] [-1.12574719e-09 -4.12000780e-10 -2.58710559e-09] [ 2.06070456e-10 1.18092606e-09 -2.58710559e-09] [ 9.19676739e-10 -7.68925279e-10 -2.58710559e-09] [-2.98448323e-09 3.61576949e-10 -6.28867573e-11] [ 1.17910679e-09 -2.76542677e-09 -6.28867573e-11] [ 1.80537644e-09 2.40384982e-09 -6.28867573e-11] [ 1.80537644e-09 -2.40384982e-09 6.28867573e-11] [-2.98448323e-09 -3.61576949e-10 6.28867573e-11] [ 1.17910679e-09 2.76542677e-09 6.28867573e-11] [-2.98448323e-09 3.61576949e-10 -6.28867573e-11] [ 1.17910679e-09 -2.76542677e-09 -6.28867573e-11] [ 1.80537644e-09 2.40384982e-09 -6.28867573e-11] [ 1.80537644e-09 -2.40384982e-09 6.28867573e-11] [-2.98448323e-09 -3.61576949e-10 6.28867573e-11] [ 1.17910679e-09 2.76542677e-09 6.28867573e-11] [-2.98448323e-09 3.61576949e-10 -6.28867573e-11] [ 1.17910679e-09 -2.76542677e-09 -6.28867573e-11] [ 1.80537644e-09 2.40384982e-09 -6.28867573e-11] [ 1.80537644e-09 -2.40384982e-09 6.28867573e-11] [-2.98448323e-09 -3.61576949e-10 6.28867573e-11] [ 1.17910679e-09 2.76542677e-09 6.28867573e-11] [ 2.98448323e-09 -3.61576949e-10 6.28867573e-11] [-1.17910679e-09 2.76542677e-09 6.28867573e-11] [-1.80537644e-09 -2.40384982e-09 6.28867573e-11] [-1.80537644e-09 2.40384982e-09 -6.28867573e-11] [ 2.98448323e-09 3.61576949e-10 -6.28867573e-11] [-1.17910679e-09 -2.76542677e-09 -6.28867573e-11] [ 2.98448323e-09 -3.61576949e-10 6.28867573e-11] [-1.17910679e-09 2.76542677e-09 6.28867573e-11] [-1.80537644e-09 -2.40384982e-09 6.28867573e-11] [-1.80537644e-09 2.40384982e-09 -6.28867573e-11] [ 2.98448323e-09 3.61576949e-10 -6.28867573e-11] [-1.17910679e-09 -2.76542677e-09 -6.28867573e-11] [ 2.98448323e-09 -3.61576949e-10 6.28867573e-11] [-1.17910679e-09 2.76542677e-09 6.28867573e-11] [-1.80537644e-09 -2.40384982e-09 6.28867573e-11] [-1.80537644e-09 2.40384982e-09 -6.28867573e-11] [ 2.98448323e-09 3.61576949e-10 -6.28867573e-11] [-1.17910679e-09 -2.76542677e-09 -6.28867573e-11] [-4.22917833e-11 -3.85591636e-09 9.92980981e-10] [ 3.36046742e-09 1.89133242e-09 9.92980981e-10] [-3.31817563e-09 1.96458394e-09 9.92980981e-10] [-3.31817563e-09 -1.96458394e-09 -9.92980981e-10] [-4.22917833e-11 3.85591636e-09 -9.92980981e-10] [ 3.36046742e-09 -1.89133242e-09 -9.92980981e-10] [-4.22917833e-11 -3.85591636e-09 9.92980981e-10] [ 3.36046742e-09 1.89133242e-09 9.92980981e-10] [-3.31817563e-09 1.96458394e-09 9.92980981e-10] [-3.31817563e-09 -1.96458394e-09 -9.92980981e-10] [-4.22917833e-11 3.85591636e-09 -9.92980981e-10] [ 3.36046742e-09 -1.89133242e-09 -9.92980981e-10] [-4.22917833e-11 -3.85591636e-09 9.92980981e-10] [ 3.36046742e-09 1.89133242e-09 9.92980981e-10] [-3.31817563e-09 1.96458394e-09 9.92980981e-10] [-3.31817563e-09 -1.96458394e-09 -9.92980981e-10] [-4.22917833e-11 3.85591636e-09 -9.92980981e-10] [ 3.36046742e-09 -1.89133242e-09 -9.92980981e-10] [ 4.22917833e-11 3.85591636e-09 -9.92980981e-10] [-3.36046742e-09 -1.89133242e-09 -9.92980981e-10] [ 3.31817563e-09 -1.96458394e-09 -9.92980981e-10] [ 3.31817563e-09 1.96458394e-09 9.92980981e-10] [ 4.22917833e-11 -3.85591636e-09 9.92980981e-10] [-3.36046742e-09 1.89133242e-09 9.92980981e-10] [ 4.22917833e-11 3.85591636e-09 -9.92980981e-10] [-3.36046742e-09 -1.89133242e-09 -9.92980981e-10] [ 3.31817563e-09 -1.96458394e-09 -9.92980981e-10] [ 3.31817563e-09 1.96458394e-09 9.92980981e-10] [ 4.22917833e-11 -3.85591636e-09 9.92980981e-10] [-3.36046742e-09 1.89133242e-09 9.92980981e-10] [ 4.22917833e-11 3.85591636e-09 -9.92980981e-10] [-3.36046742e-09 -1.89133242e-09 -9.92980981e-10] [ 3.31817563e-09 -1.96458394e-09 -9.92980981e-10] [ 3.31817563e-09 1.96458394e-09 9.92980981e-10] [ 4.22917833e-11 -3.85591636e-09 9.92980981e-10] [-3.36046742e-09 1.89133242e-09 9.92980981e-10] [ 3.10088246e-10 2.18821277e-09 -1.54575005e-11] [-2.05009197e-09 -8.25562086e-10 -1.54575005e-11] [ 1.74000372e-09 -1.36265068e-09 -1.54575005e-11] [ 1.74000372e-09 1.36265068e-09 1.54575005e-11] [ 3.10088246e-10 -2.18821277e-09 1.54575005e-11] [-2.05009197e-09 8.25562086e-10 1.54575005e-11] [ 3.10088246e-10 2.18821277e-09 -1.54575005e-11] [-2.05009197e-09 -8.25562086e-10 -1.54575005e-11] [ 1.74000372e-09 -1.36265068e-09 -1.54575005e-11] [ 1.74000372e-09 1.36265068e-09 1.54575005e-11] [ 3.10088246e-10 -2.18821277e-09 1.54575005e-11] [-2.05009197e-09 8.25562086e-10 1.54575005e-11] [ 3.10088246e-10 2.18821277e-09 -1.54575005e-11] [-2.05009197e-09 -8.25562086e-10 -1.54575005e-11] [ 1.74000372e-09 -1.36265068e-09 -1.54575005e-11] [ 1.74000372e-09 1.36265068e-09 1.54575005e-11] [ 3.10088246e-10 -2.18821277e-09 1.54575005e-11] [-2.05009197e-09 8.25562086e-10 1.54575005e-11] [-3.10088246e-10 -2.18821277e-09 1.54575005e-11] [ 2.05009197e-09 8.25562086e-10 1.54575005e-11] [-1.74000372e-09 1.36265068e-09 1.54575005e-11] [-1.74000372e-09 -1.36265068e-09 -1.54575005e-11] [-3.10088246e-10 2.18821277e-09 -1.54575005e-11] [ 2.05009197e-09 -8.25562086e-10 -1.54575005e-11] [-3.10088246e-10 -2.18821277e-09 1.54575005e-11] [ 2.05009197e-09 8.25562086e-10 1.54575005e-11] [-1.74000372e-09 1.36265068e-09 1.54575005e-11] [-1.74000372e-09 -1.36265068e-09 -1.54575005e-11] [-3.10088246e-10 2.18821277e-09 -1.54575005e-11] [ 2.05009197e-09 -8.25562086e-10 -1.54575005e-11] [-3.10088246e-10 -2.18821277e-09 1.54575005e-11] [ 2.05009197e-09 8.25562086e-10 1.54575005e-11] [-1.74000372e-09 1.36265068e-09 1.54575005e-11] [-1.74000372e-09 -1.36265068e-09 -1.54575005e-11] [-3.10088246e-10 2.18821277e-09 -1.54575005e-11] [ 2.05009197e-09 -8.25562086e-10 -1.54575005e-11]] stress = [-3.65649982e-11 -3.65649982e-11 1.53521593e-11 2.33975662e-46 8.01136892e-47 -1.70758946e-26] energy per atom = -7.127368654779733 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0