element(s): ['Al', 'Au'] AFLOW prototype label: A3B8_hR44_167_bce_2c2f Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'x5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.8105146', '5.4347116', '0.15613556', '0.21753425', '0.93687697', '0.56692249', '0.64901599', '0.0043751172', '0.29495592', '0.61541438', '0.35227113', '0.87563146'] model name: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Au', 'Au', 'Au', 'Au'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.65613556] [0.31692249 0. 0.25 ] [0. 0. 0.71753425] [0. 0. 0.43687697] [0.66623365 0.97840723 0.48278234] [0.66764206 0.59550119 0.44777232]] spacegroup = 167 cell = [[7.8105, 0, 0], [-3.90525, 6.7640914162584, 0], [0, 0, 42.4479]] ========================================= Step Time Energy fmax BFGS: 0 01:49:35 -472.667755 0.5327 BFGS: 1 01:49:35 -472.862827 0.5229 BFGS: 2 01:49:35 -474.002097 0.4596 BFGS: 3 01:49:35 -474.925258 0.3961 BFGS: 4 01:49:35 -475.659387 0.3321 BFGS: 5 01:49:35 -476.229252 0.4002 BFGS: 6 01:49:35 -476.654741 0.4580 BFGS: 7 01:49:35 -476.954835 0.4699 BFGS: 8 01:49:35 -477.166787 0.4174 BFGS: 9 01:49:35 -477.353709 0.3692 BFGS: 10 01:49:35 -477.709145 0.3351 BFGS: 11 01:49:35 -478.089789 0.2656 BFGS: 12 01:49:35 -478.308030 0.2169 BFGS: 13 01:49:35 -478.362312 0.2065 BFGS: 14 01:49:35 -478.428274 0.1833 BFGS: 15 01:49:35 -478.542593 0.2089 BFGS: 16 01:49:36 -478.656833 0.2204 BFGS: 17 01:49:36 -478.725579 0.2134 BFGS: 18 01:49:36 -478.764410 0.2027 BFGS: 19 01:49:36 -478.807201 0.1900 BFGS: 20 01:49:36 -478.875845 0.1698 BFGS: 21 01:49:36 -478.949296 0.1481 BFGS: 22 01:49:36 -479.001198 0.1421 BFGS: 23 01:49:36 -479.024661 0.1459 BFGS: 24 01:49:36 -479.032821 0.1479 BFGS: 25 01:49:36 -479.050496 0.1478 BFGS: 26 01:49:36 -479.076628 0.1411 BFGS: 27 01:49:36 -479.102143 0.1267 BFGS: 28 01:49:36 -479.116320 0.1140 BFGS: 29 01:49:36 -479.122865 0.1084 BFGS: 30 01:49:36 -479.128860 0.1061 BFGS: 31 01:49:36 -479.137965 0.1058 BFGS: 32 01:49:36 -479.146688 0.1079 BFGS: 33 01:49:36 -479.151089 0.1114 BFGS: 34 01:49:36 -479.153041 0.1134 BFGS: 35 01:49:36 -479.155251 0.1156 BFGS: 36 01:49:36 -479.159041 0.1166 BFGS: 37 01:49:36 -479.163890 0.1176 BFGS: 38 01:49:37 -479.167454 0.1144 BFGS: 39 01:49:37 -479.169161 0.1128 BFGS: 40 01:49:37 -479.170388 0.1104 BFGS: 41 01:49:37 -479.172784 0.1073 BFGS: 42 01:49:37 -479.177819 0.1016 BFGS: 43 01:49:37 -479.183052 0.0974 BFGS: 44 01:49:37 -479.188424 0.0935 BFGS: 45 01:49:37 -479.193606 0.0900 BFGS: 46 01:49:37 -479.198652 0.0866 BFGS: 47 01:49:37 -479.203445 0.0834 BFGS: 48 01:49:37 -479.207930 0.0803 BFGS: 49 01:49:37 -479.212107 0.0771 BFGS: 50 01:49:37 -479.216011 0.0740 BFGS: 51 01:49:37 -479.219725 0.0708 BFGS: 52 01:49:37 -479.223254 0.0677 BFGS: 53 01:49:37 -479.226685 0.0644 BFGS: 54 01:49:37 -479.230080 0.0612 BFGS: 55 01:49:37 -479.233452 0.0579 BFGS: 56 01:49:37 -479.236850 0.0546 BFGS: 57 01:49:37 -479.240293 0.0513 BFGS: 58 01:49:37 -479.243809 0.0516 BFGS: 59 01:49:37 -479.247379 0.0519 BFGS: 60 01:49:37 -479.251016 0.0520 BFGS: 61 01:49:38 -479.254492 0.0518 BFGS: 62 01:49:38 -479.258257 0.0513 BFGS: 63 01:49:38 -479.262066 0.0506 BFGS: 64 01:49:38 -479.265913 0.0497 BFGS: 65 01:49:38 -479.269785 0.0485 BFGS: 66 01:49:38 -479.273663 0.0470 BFGS: 67 01:49:38 -479.277527 0.0453 BFGS: 68 01:49:38 -479.281357 0.0434 BFGS: 69 01:49:38 -479.285130 0.0412 BFGS: 70 01:49:38 -479.288821 0.0387 BFGS: 71 01:49:38 -479.292405 0.0380 BFGS: 72 01:49:38 -479.295857 0.0374 BFGS: 73 01:49:38 -479.299149 0.0364 BFGS: 74 01:49:38 -479.302253 0.0351 BFGS: 75 01:49:38 -479.305145 0.0333 BFGS: 76 01:49:38 -479.307798 0.0311 BFGS: 77 01:49:38 -479.310194 0.0281 BFGS: 78 01:49:38 -479.312333 0.0279 BFGS: 79 01:49:38 -479.314070 0.0281 BFGS: 80 01:49:38 -479.315517 0.0285 BFGS: 81 01:49:38 -479.317614 0.0292 BFGS: 82 01:49:39 -479.319554 0.0301 BFGS: 83 01:49:39 -479.320653 0.0305 BFGS: 84 01:49:39 -479.321076 0.0303 BFGS: 85 01:49:39 -479.321416 0.0298 BFGS: 86 01:49:39 -479.321698 0.0291 BFGS: 87 01:49:39 -479.321871 0.0284 BFGS: 88 01:49:39 -479.321964 0.0280 BFGS: 89 01:49:39 -479.322085 0.0274 BFGS: 90 01:49:39 -479.322354 0.0261 BFGS: 91 01:49:39 -479.322932 0.0236 BFGS: 92 01:49:39 -479.323953 0.0190 BFGS: 93 01:49:39 -479.325122 0.0135 BFGS: 94 01:49:39 -479.325842 0.0114 BFGS: 95 01:49:39 -479.326107 0.0095 BFGS: 96 01:49:39 -479.326254 0.0082 BFGS: 97 01:49:39 -479.326455 0.0053 BFGS: 98 01:49:39 -479.326641 0.0021 BFGS: 99 01:49:39 -479.326721 0.0011 BFGS: 100 01:49:39 -479.326733 0.0003 BFGS: 101 01:49:39 -479.326733 0.0000 BFGS: 102 01:49:39 -479.326733 0.0000 BFGS: 103 01:49:40 -479.326733 0.0000 BFGS: 104 01:49:40 -479.326733 0.0000 BFGS: 105 01:49:40 -479.326733 0.0000 BFGS: 106 01:49:40 -479.326733 0.0000 Minimization converged after 106 steps. Maximum force component: 4.947876522799441e-09 eV/Angstrom Maximum stress component: 2.4315080435730315e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au'] basis = [[9.41565751e-34 9.58685128e-33 0.00000000e+00] [5.13306840e-17 6.56539338e-17 5.00000000e-01] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 6.66666667e-01 1.66666667e-01] [6.15815977e-17 8.61557612e-17 6.46188317e-01] [5.54030201e-17 1.10806040e-16 8.53811683e-01] [6.66666667e-01 3.33333333e-01 9.79521650e-01] [6.66666667e-01 3.33333333e-01 1.87145016e-01] [3.33333333e-01 6.66666667e-01 3.12854984e-01] [3.33333333e-01 6.66666667e-01 5.20478350e-01] [5.12225528e-17 1.76459974e-16 3.53811683e-01] [1.02509137e-17 2.05018274e-17 1.46188317e-01] [6.66666667e-01 3.33333333e-01 6.87145016e-01] [6.66666667e-01 3.33333333e-01 4.79521650e-01] [3.33333333e-01 6.66666667e-01 2.04783498e-02] [3.33333333e-01 6.66666667e-01 8.12854984e-01] [3.08160572e-01 3.28269669e-17 2.50000000e-01] [1.00000000e+00 3.08160572e-01 2.50000000e-01] [6.91839428e-01 6.91839428e-01 2.50000000e-01] [9.74827238e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 6.41493905e-01 5.83333333e-01] [3.58506095e-01 2.51727618e-02 5.83333333e-01] [6.41493905e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 9.74827238e-01 9.16666667e-01] [2.51727618e-02 3.58506095e-01 9.16666667e-01] [6.91839428e-01 9.84809007e-17 7.50000000e-01] [1.00000000e+00 6.91839428e-01 7.50000000e-01] [3.08160572e-01 3.08160572e-01 7.50000000e-01] [3.58506095e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 2.51727618e-02 8.33333333e-02] [9.74827238e-01 6.41493905e-01 8.33333333e-02] [2.51727618e-02 6.66666667e-01 4.16666667e-01] [3.33333333e-01 3.58506095e-01 4.16666667e-01] [6.41493905e-01 9.74827238e-01 4.16666667e-01] [4.71089461e-17 9.42178923e-17 7.15327733e-01] [7.54029621e-17 3.70899753e-17 7.84672267e-01] [6.66666667e-01 3.33333333e-01 4.86610666e-02] [6.66666667e-01 3.33333333e-01 1.18005600e-01] [3.33333333e-01 6.66666667e-01 3.81994400e-01] [3.33333333e-01 6.66666667e-01 4.51338933e-01] [1.85449876e-17 3.70899753e-17 2.84672267e-01] [1.42819792e-17 2.85639585e-17 2.15327733e-01] [6.66666667e-01 3.33333333e-01 6.18005600e-01] [6.66666667e-01 3.33333333e-01 5.48661067e-01] [3.33333333e-01 6.66666667e-01 9.51338933e-01] [3.33333333e-01 6.66666667e-01 8.81994400e-01] [4.71864087e-17 5.73653833e-17 4.23163647e-01] [4.14427523e-18 8.28855046e-18 7.68363526e-02] [6.66666667e-01 3.33333333e-01 7.56496981e-01] [6.66666667e-01 3.33333333e-01 4.10169686e-01] [3.33333333e-01 6.66666667e-01 8.98303141e-02] [3.33333333e-01 6.66666667e-01 7.43503019e-01] [6.56177417e-17 2.05250352e-16 5.76836353e-01] [1.75225608e-16 1.23019317e-16 9.23163647e-01] [6.66666667e-01 3.33333333e-01 9.10169686e-01] [6.66666667e-01 3.33333333e-01 2.56496981e-01] [3.33333333e-01 6.66666667e-01 2.43503019e-01] [3.33333333e-01 6.66666667e-01 5.89830314e-01] [6.49011105e-01 9.73378604e-01 4.83338732e-01] [2.66213957e-02 6.75632501e-01 4.83338732e-01] [3.24367499e-01 3.50988895e-01 4.83338732e-01] [9.73378604e-01 6.49011105e-01 1.66612679e-02] [6.75632501e-01 2.66213957e-02 1.66612679e-02] [3.50988895e-01 3.24367499e-01 1.66612679e-02] [3.15677772e-01 3.06711938e-01 8.16672065e-01] [6.93288062e-01 8.96583410e-03 8.16672065e-01] [9.91034166e-01 6.84322228e-01 8.16672065e-01] [6.40045271e-01 9.82344438e-01 3.49994601e-01] [3.42299167e-01 3.59954729e-01 3.49994601e-01] [1.76555616e-02 6.57700833e-01 3.49994601e-01] [9.82344438e-01 6.40045271e-01 1.50005399e-01] [3.59954729e-01 3.42299167e-01 1.50005399e-01] [6.57700833e-01 1.76555616e-02 1.50005399e-01] [3.06711938e-01 3.15677772e-01 6.83327935e-01] [8.96583410e-03 6.93288062e-01 6.83327935e-01] [6.84322228e-01 9.91034166e-01 6.83327935e-01] [3.50988895e-01 2.66213957e-02 5.16661268e-01] [9.73378604e-01 3.24367499e-01 5.16661268e-01] [6.75632501e-01 6.49011105e-01 5.16661268e-01] [2.66213957e-02 3.50988895e-01 9.83338732e-01] [3.24367499e-01 9.73378604e-01 9.83338732e-01] [6.49011105e-01 6.75632501e-01 9.83338732e-01] [1.76555616e-02 3.59954729e-01 8.49994601e-01] [6.40045271e-01 6.57700833e-01 8.49994601e-01] [3.42299167e-01 9.82344438e-01 8.49994601e-01] [6.93288062e-01 6.84322228e-01 3.16672065e-01] [9.91034166e-01 3.06711938e-01 3.16672065e-01] [3.15677772e-01 8.96583410e-03 3.16672065e-01] [6.84322228e-01 6.93288062e-01 1.83327935e-01] [3.06711938e-01 9.91034166e-01 1.83327935e-01] [8.96583410e-03 3.15677772e-01 1.83327935e-01] [3.59954729e-01 1.76555616e-02 6.50005399e-01] [6.57700833e-01 6.40045271e-01 6.50005399e-01] [9.82344438e-01 3.42299167e-01 6.50005399e-01] [6.90080207e-01 6.64903937e-01 4.50244281e-01] [3.35096063e-01 2.51762705e-02 4.50244281e-01] [9.74823730e-01 3.09919793e-01 4.50244281e-01] [6.64903937e-01 6.90080207e-01 4.97557191e-02] [2.51762705e-02 3.35096063e-01 4.97557191e-02] [3.09919793e-01 9.74823730e-01 4.97557191e-02] [3.56746874e-01 9.98237270e-01 7.83577614e-01] [1.76272986e-03 3.58509604e-01 7.83577614e-01] [6.41490396e-01 6.43253126e-01 7.83577614e-01] [3.31570603e-01 2.34135406e-02 3.83089052e-01] [6.91842937e-01 6.68429397e-01 3.83089052e-01] [9.76586459e-01 3.08157063e-01 3.83089052e-01] [2.34135406e-02 3.31570603e-01 1.16910948e-01] [6.68429397e-01 6.91842937e-01 1.16910948e-01] [3.08157063e-01 9.76586459e-01 1.16910948e-01] [9.98237270e-01 3.56746874e-01 7.16422386e-01] [3.58509604e-01 1.76272986e-03 7.16422386e-01] [6.43253126e-01 6.41490396e-01 7.16422386e-01] [3.09919793e-01 3.35096063e-01 5.49755719e-01] [6.64903937e-01 9.74823730e-01 5.49755719e-01] [2.51762705e-02 6.90080207e-01 5.49755719e-01] [3.35096063e-01 3.09919793e-01 9.50244281e-01] [9.74823730e-01 6.64903937e-01 9.50244281e-01] [6.90080207e-01 2.51762705e-02 9.50244281e-01] [9.76586459e-01 6.68429397e-01 8.83089052e-01] [3.31570603e-01 3.08157063e-01 8.83089052e-01] [6.91842937e-01 2.34135406e-02 8.83089052e-01] [1.76272986e-03 6.43253126e-01 2.83577614e-01] [6.41490396e-01 9.98237270e-01 2.83577614e-01] [3.56746874e-01 3.58509604e-01 2.83577614e-01] [6.43253126e-01 1.76272986e-03 2.16422386e-01] [9.98237270e-01 6.41490396e-01 2.16422386e-01] [3.58509604e-01 3.56746874e-01 2.16422386e-01] [6.68429397e-01 9.76586459e-01 6.16910948e-01] [3.08157063e-01 3.31570603e-01 6.16910948e-01] [2.34135406e-02 6.91842937e-01 6.16910948e-01]] cellpar = Cell([[7.874542075130509, 7.557415421268447e-18, 2.2492625823295643e-16], [-3.9372710375652544, 6.8195534802324556, 6.361492789861916e-16], [1.2472581067275963e-15, 3.8688126981403245e-15, 41.645235602331084]]) forces = [[ 5.17659866e-31 -2.98871063e-31 2.28140960e-31] [ 5.60798188e-31 -3.73588829e-31 2.28140960e-31] [-5.17659866e-31 2.98871063e-31 1.80220980e-47] [ 1.72553289e-31 -8.96613189e-31 -2.28140960e-31] [ 5.17659866e-31 -2.98871063e-31 2.28140960e-31] [ 6.03936510e-31 -4.48306594e-31 2.28140960e-31] [ 5.19906845e-26 1.61266879e-25 1.73593277e-09] [-5.19904256e-26 -1.61266879e-25 -1.73593277e-09] [ 5.19904903e-26 1.61266917e-25 1.73593277e-09] [-5.19905766e-26 -1.61266767e-25 -1.73593277e-09] [ 5.19904041e-26 1.61267066e-25 1.73593277e-09] [-5.19903178e-26 -1.61266917e-25 -1.73593277e-09] [-5.19904903e-26 -1.61266917e-25 -1.73593277e-09] [ 5.19904041e-26 1.61267066e-25 1.73593277e-09] [-5.19905281e-26 -1.61266917e-25 -1.73593277e-09] [ 5.19900212e-26 1.61267514e-25 1.73593277e-09] [-5.19908355e-26 -1.61266917e-25 -1.73593277e-09] [ 5.19902315e-26 1.61267365e-25 1.73593277e-09] [ 5.42277796e-10 5.20438971e-28 1.54894741e-26] [-2.71138898e-10 4.69626347e-10 4.38084427e-26] [-2.71138898e-10 -4.69626347e-10 -5.92974605e-26] [ 5.42277796e-10 5.20438971e-28 1.54894741e-26] [-2.71138898e-10 4.69626347e-10 4.38082146e-26] [-2.71138898e-10 -4.69626347e-10 -5.92983731e-26] [ 5.42277796e-10 5.20438971e-28 1.54894741e-26] [-2.71138898e-10 4.69626347e-10 4.38086708e-26] [-2.71138898e-10 -4.69626347e-10 -5.92970042e-26] [-5.42277796e-10 -5.20588407e-28 -1.54894741e-26] [ 2.71138898e-10 -4.69626347e-10 -4.38082146e-26] [ 2.71138898e-10 4.69626347e-10 5.92981449e-26] [-5.42277796e-10 -5.20438971e-28 -1.54895311e-26] [ 2.71138898e-10 -4.69626347e-10 -4.38082003e-26] [ 2.71138898e-10 4.69626347e-10 5.92972324e-26] [-5.42277796e-10 -5.20588407e-28 -1.54892460e-26] [ 2.71138898e-10 -4.69626347e-10 -4.38084427e-26] [ 2.71138898e-10 4.69626347e-10 5.92973464e-26] [-1.31546275e-25 -4.08033845e-25 -4.39222040e-09] [ 1.31545499e-25 4.08034219e-25 4.39222040e-09] [-1.31546793e-25 -4.08033845e-25 -4.39222040e-09] [ 1.31545930e-25 4.08033546e-25 4.39222040e-09] [-1.31546448e-25 -4.08033845e-25 -4.39222040e-09] [ 1.31545585e-25 4.08034144e-25 4.39222040e-09] [ 1.31545240e-25 4.08034144e-25 4.39222040e-09] [-1.31545067e-25 -4.08033845e-25 -4.39222040e-09] [ 1.31545310e-25 4.08034443e-25 4.39222040e-09] [-1.31545283e-25 -4.08034144e-25 -4.39222040e-09] [ 1.31545283e-25 4.08034069e-25 4.39222040e-09] [-1.31545326e-25 -4.08033845e-25 -4.39222040e-09] [ 1.36951795e-25 4.24806629e-25 4.57276522e-09] [-1.36952485e-25 -4.24806629e-25 -4.57276522e-09] [ 1.36951363e-25 4.24806779e-25 4.57276522e-09] [-1.36951536e-25 -4.24807078e-25 -4.57276522e-09] [ 1.36951795e-25 4.24806629e-25 4.57276522e-09] [-1.36952226e-25 -4.24806779e-25 -4.57276522e-09] [-1.36952571e-25 -4.24806779e-25 -4.57276522e-09] [ 1.36952312e-25 4.24806928e-25 4.57276522e-09] [-1.36952226e-25 -4.24806480e-25 -4.57276522e-09] [ 1.36952657e-25 4.24806331e-25 4.57276522e-09] [-1.36952571e-25 -4.24806928e-25 -4.57276522e-09] [ 1.36952312e-25 4.24806779e-25 4.57276522e-09] [-2.82948271e-09 -3.09712964e-09 -1.74869474e-09] [ 4.09693431e-09 -9.01839088e-10 -1.74869474e-09] [-1.26745159e-09 3.99896873e-09 -1.74869474e-09] [-1.26745159e-09 -3.99896873e-09 1.74869474e-09] [-2.82948271e-09 3.09712964e-09 1.74869474e-09] [ 4.09693431e-09 9.01839088e-10 1.74869474e-09] [-2.82948271e-09 -3.09712964e-09 -1.74869474e-09] [ 4.09693431e-09 -9.01839088e-10 -1.74869474e-09] [-1.26745159e-09 3.99896873e-09 -1.74869474e-09] [-1.26745159e-09 -3.99896873e-09 1.74869474e-09] [-2.82948271e-09 3.09712964e-09 1.74869474e-09] [ 4.09693431e-09 9.01839088e-10 1.74869474e-09] [-2.82948271e-09 -3.09712964e-09 -1.74869474e-09] [ 4.09693431e-09 -9.01839088e-10 -1.74869474e-09] [-1.26745159e-09 3.99896873e-09 -1.74869474e-09] [-1.26745159e-09 -3.99896873e-09 1.74869474e-09] [-2.82948271e-09 3.09712964e-09 1.74869474e-09] [ 4.09693431e-09 9.01839088e-10 1.74869474e-09] [ 2.82948271e-09 3.09712964e-09 1.74869474e-09] [-4.09693431e-09 9.01839088e-10 1.74869474e-09] [ 1.26745159e-09 -3.99896873e-09 1.74869474e-09] [ 1.26745159e-09 3.99896873e-09 -1.74869474e-09] [ 2.82948271e-09 -3.09712964e-09 -1.74869474e-09] [-4.09693431e-09 -9.01839088e-10 -1.74869474e-09] [ 2.82948271e-09 3.09712964e-09 1.74869474e-09] [-4.09693431e-09 9.01839088e-10 1.74869474e-09] [ 1.26745159e-09 -3.99896873e-09 1.74869474e-09] [ 1.26745159e-09 3.99896873e-09 -1.74869474e-09] [ 2.82948271e-09 -3.09712964e-09 -1.74869474e-09] [-4.09693431e-09 -9.01839088e-10 -1.74869474e-09] [ 2.82948271e-09 3.09712964e-09 1.74869474e-09] [-4.09693431e-09 9.01839088e-10 1.74869474e-09] [ 1.26745159e-09 -3.99896873e-09 1.74869474e-09] [ 1.26745159e-09 3.99896873e-09 -1.74869474e-09] [ 2.82948271e-09 -3.09712964e-09 -1.74869474e-09] [-4.09693431e-09 -9.01839088e-10 -1.74869474e-09] [ 8.21658097e-10 4.94787652e-09 -2.77136832e-09] [-4.69581581e-09 -1.76236148e-09 -2.77136832e-09] [ 3.87415771e-09 -3.18551505e-09 -2.77136832e-09] [ 3.87415771e-09 3.18551505e-09 2.77136832e-09] [ 8.21658097e-10 -4.94787652e-09 2.77136832e-09] [-4.69581581e-09 1.76236148e-09 2.77136832e-09] [ 8.21658097e-10 4.94787652e-09 -2.77136832e-09] [-4.69581581e-09 -1.76236148e-09 -2.77136832e-09] [ 3.87415771e-09 -3.18551505e-09 -2.77136832e-09] [ 3.87415771e-09 3.18551505e-09 2.77136832e-09] [ 8.21658097e-10 -4.94787652e-09 2.77136832e-09] [-4.69581581e-09 1.76236148e-09 2.77136832e-09] [ 8.21658097e-10 4.94787652e-09 -2.77136832e-09] [-4.69581581e-09 -1.76236148e-09 -2.77136832e-09] [ 3.87415771e-09 -3.18551505e-09 -2.77136832e-09] [ 3.87415771e-09 3.18551505e-09 2.77136832e-09] [ 8.21658097e-10 -4.94787652e-09 2.77136832e-09] [-4.69581581e-09 1.76236148e-09 2.77136832e-09] [-8.21658097e-10 -4.94787652e-09 2.77136832e-09] [ 4.69581581e-09 1.76236148e-09 2.77136832e-09] [-3.87415771e-09 3.18551505e-09 2.77136832e-09] [-3.87415771e-09 -3.18551505e-09 -2.77136832e-09] [-8.21658097e-10 4.94787652e-09 -2.77136832e-09] [ 4.69581581e-09 -1.76236148e-09 -2.77136832e-09] [-8.21658097e-10 -4.94787652e-09 2.77136832e-09] [ 4.69581581e-09 1.76236148e-09 2.77136832e-09] [-3.87415771e-09 3.18551505e-09 2.77136832e-09] [-3.87415771e-09 -3.18551505e-09 -2.77136832e-09] [-8.21658097e-10 4.94787652e-09 -2.77136832e-09] [ 4.69581581e-09 -1.76236148e-09 -2.77136832e-09] [-8.21658097e-10 -4.94787652e-09 2.77136832e-09] [ 4.69581581e-09 1.76236148e-09 2.77136832e-09] [-3.87415771e-09 3.18551505e-09 2.77136832e-09] [-3.87415771e-09 -3.18551505e-09 -2.77136832e-09] [-8.21658097e-10 4.94787652e-09 -2.77136832e-09] [ 4.69581581e-09 -1.76236148e-09 -2.77136832e-09]] stress = [ 4.81964016e-11 4.81964016e-11 2.43150804e-10 -1.03818339e-25 1.17443338e-25 -3.95168703e-26] energy per atom = -3.63126313038595 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0