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: Tersoff_LAMMPS_AlbeNordlundAverback_2002_PtC__MO_500121566391_004 ==== 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 16:05:41 -839.476532 3.108584 BFGS: 1 16:05:42 -841.725963 2.979394 BFGS: 2 16:05:42 -843.868100 0.852929 BFGS: 3 16:05:42 -844.351758 0.532014 BFGS: 4 16:05:42 -844.697946 0.473691 BFGS: 5 16:05:42 -844.874659 0.313860 BFGS: 6 16:05:42 -844.957683 0.204164 BFGS: 7 16:05:43 -845.004866 0.179535 BFGS: 8 16:05:43 -845.032778 0.122461 BFGS: 9 16:05:43 -845.042801 0.121047 BFGS: 10 16:05:43 -845.052457 0.126544 BFGS: 11 16:05:43 -845.069620 0.183475 BFGS: 12 16:05:43 -845.090417 0.171454 BFGS: 13 16:05:43 -845.104966 0.124476 BFGS: 14 16:05:43 -845.110636 0.120316 BFGS: 15 16:05:43 -845.113190 0.119532 BFGS: 16 16:05:44 -845.115536 0.117813 BFGS: 17 16:05:44 -845.117785 0.119928 BFGS: 18 16:05:44 -845.119463 0.119434 BFGS: 19 16:05:45 -845.121568 0.121154 BFGS: 20 16:05:45 -845.125514 0.119470 BFGS: 21 16:05:46 -845.131484 0.117082 BFGS: 22 16:05:46 -845.137594 0.111739 BFGS: 23 16:05:46 -845.143584 0.105903 BFGS: 24 16:05:47 -845.149015 0.099059 BFGS: 25 16:05:47 -845.154007 0.092391 BFGS: 26 16:05:48 -845.159153 0.094355 BFGS: 27 16:05:48 -845.164792 0.109802 BFGS: 28 16:05:48 -845.170926 0.121311 BFGS: 29 16:05:49 -845.177450 0.129003 BFGS: 30 16:05:49 -845.184246 0.133626 BFGS: 31 16:05:50 -845.191210 0.135656 BFGS: 32 16:05:51 -845.198247 0.135559 BFGS: 33 16:05:51 -845.205270 0.133667 BFGS: 34 16:05:51 -845.212201 0.130275 BFGS: 35 16:05:52 -845.218970 0.125615 BFGS: 36 16:05:52 -845.225516 0.119888 BFGS: 37 16:05:52 -845.231782 0.113259 BFGS: 38 16:05:53 -845.237722 0.105868 BFGS: 39 16:05:53 -845.243294 0.097830 BFGS: 40 16:05:53 -845.248462 0.089243 BFGS: 41 16:05:54 -845.253196 0.080186 BFGS: 42 16:05:54 -845.257470 0.070725 BFGS: 43 16:05:54 -845.261261 0.060912 BFGS: 44 16:05:54 -845.264551 0.050790 BFGS: 45 16:05:55 -845.267321 0.040392 BFGS: 46 16:05:55 -845.269556 0.030595 BFGS: 47 16:05:56 -845.271244 0.023635 BFGS: 48 16:05:56 -845.272375 0.016980 BFGS: 49 16:05:57 -845.272949 0.010837 BFGS: 50 16:05:57 -845.273095 0.010429 BFGS: 51 16:05:57 -845.273388 0.009455 BFGS: 52 16:05:57 -845.273615 0.007976 BFGS: 53 16:05:58 -845.273722 0.005407 BFGS: 54 16:05:58 -845.273758 0.005039 BFGS: 55 16:05:58 -845.273790 0.005264 BFGS: 56 16:05:59 -845.273828 0.005200 BFGS: 57 16:05:59 -845.273854 0.005682 BFGS: 58 16:05:59 -845.273863 0.006084 BFGS: 59 16:05:59 -845.273867 0.006162 BFGS: 60 16:06:00 -845.273870 0.006106 BFGS: 61 16:06:00 -845.273875 0.005924 BFGS: 62 16:06:00 -845.273879 0.005680 BFGS: 63 16:06:01 -845.273884 0.005415 BFGS: 64 16:06:01 -845.273894 0.005276 BFGS: 65 16:06:01 -845.273915 0.005311 BFGS: 66 16:06:02 -845.273959 0.005027 BFGS: 67 16:06:02 -845.274036 0.006606 BFGS: 68 16:06:02 -845.274142 0.008026 BFGS: 69 16:06:02 -845.274249 0.007149 BFGS: 70 16:06:03 -845.274330 0.005497 BFGS: 71 16:06:03 -845.274380 0.002989 BFGS: 72 16:06:03 -845.274402 0.001077 BFGS: 73 16:06:03 -845.274408 0.000495 BFGS: 74 16:06:04 -845.274409 0.000127 BFGS: 75 16:06:04 -845.274409 0.000034 BFGS: 76 16:06:04 -845.274409 0.000025 BFGS: 77 16:06:04 -845.274409 0.000011 BFGS: 78 16:06:05 -845.274409 0.000004 BFGS: 79 16:06:05 -845.274409 0.000002 BFGS: 80 16:06:05 -845.274409 0.000001 BFGS: 81 16:06:05 -845.274409 0.000000 BFGS: 82 16:06:06 -845.274409 0.000000 BFGS: 83 16:06:06 -845.274409 0.000000 BFGS: 84 16:06:06 -845.274409 0.000000 Minimization converged after 84 steps. Maximum force component: 1.46154165853174e-09 eV/Angstrom Maximum stress component: 2.90399510721089e-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'] basis = [[0.00000000e+00 5.84974155e-01 8.62757330e-02] [0.00000000e+00 4.15025845e-01 8.62757330e-02] [1.90222292e-35 5.84974155e-01 9.13724267e-01] [2.92639319e-35 4.15025845e-01 9.13724267e-01] [5.00000000e-01 8.49741547e-02 5.86275733e-01] [5.00000000e-01 9.15025845e-01 5.86275733e-01] [5.00000000e-01 8.49741547e-02 4.13724267e-01] [5.00000000e-01 9.15025845e-01 4.13724267e-01] [7.91331519e-01 9.20915705e-01 1.94349764e-16] [2.08668481e-01 7.90842948e-02 1.94349764e-16] [2.08668481e-01 9.20915705e-01 1.94349764e-16] [7.91331519e-01 7.90842948e-02 1.94349764e-16] [2.91331519e-01 4.20915705e-01 5.00000000e-01] [7.08668481e-01 5.79084295e-01 5.00000000e-01] [7.08668481e-01 4.20915705e-01 5.00000000e-01] [2.91331519e-01 5.79084295e-01 5.00000000e-01] [9.53150271e-01 0.00000000e+00 4.15596349e-01] [4.68497288e-02 0.00000000e+00 4.15596349e-01] [4.68497288e-02 0.00000000e+00 5.84403651e-01] [9.53150271e-01 0.00000000e+00 5.84403651e-01] [4.53150271e-01 5.00000000e-01 9.15596349e-01] [5.46849729e-01 5.00000000e-01 9.15596349e-01] [5.46849729e-01 5.00000000e-01 8.44036512e-02] [4.53150271e-01 5.00000000e-01 8.44036512e-02] [3.44597945e-01 4.20104229e-01 7.55465356e-01] [6.55402055e-01 5.79895771e-01 7.55465356e-01] [6.55402055e-01 4.20104229e-01 2.44534644e-01] [3.44597945e-01 5.79895771e-01 2.44534644e-01] [8.44597945e-01 9.20104229e-01 2.55465356e-01] [1.55402055e-01 7.98957713e-02 2.55465356e-01] [1.55402055e-01 9.20104229e-01 7.44534644e-01] [8.44597945e-01 7.98957713e-02 7.44534644e-01] [6.55402055e-01 5.79895771e-01 2.44534644e-01] [3.44597945e-01 4.20104229e-01 2.44534644e-01] [3.44597945e-01 5.79895771e-01 7.55465356e-01] [6.55402055e-01 4.20104229e-01 7.55465356e-01] [1.55402055e-01 7.98957713e-02 7.44534644e-01] [8.44597945e-01 9.20104229e-01 7.44534644e-01] [8.44597945e-01 7.98957713e-02 2.55465356e-01] [1.55402055e-01 9.20104229e-01 2.55465356e-01] [4.14226687e-01 3.74061425e-01 8.38054815e-01] [5.85773313e-01 6.25938575e-01 8.38054815e-01] [5.85773313e-01 3.74061425e-01 1.61945185e-01] [4.14226687e-01 6.25938575e-01 1.61945185e-01] [9.14226687e-01 8.74061425e-01 3.38054815e-01] [8.57733127e-02 1.25938575e-01 3.38054815e-01] [8.57733127e-02 8.74061425e-01 6.61945185e-01] [9.14226687e-01 1.25938575e-01 6.61945185e-01] [5.85773313e-01 6.25938575e-01 1.61945185e-01] [4.14226687e-01 3.74061425e-01 1.61945185e-01] [4.14226687e-01 6.25938575e-01 8.38054815e-01] [5.85773313e-01 3.74061425e-01 8.38054815e-01] [8.57733127e-02 1.25938575e-01 6.61945185e-01] [9.14226687e-01 8.74061425e-01 6.61945185e-01] [9.14226687e-01 1.25938575e-01 3.38054815e-01] [8.57733127e-02 8.74061425e-01 3.38054815e-01] [3.18811815e-01 3.40595272e-01 6.28796414e-01] [6.81188185e-01 6.59404728e-01 6.28796414e-01] [6.81188185e-01 3.40595272e-01 3.71203586e-01] [3.18811815e-01 6.59404728e-01 3.71203586e-01] [8.18811815e-01 8.40595272e-01 1.28796414e-01] [1.81188185e-01 1.59404728e-01 1.28796414e-01] [1.81188185e-01 8.40595272e-01 8.71203586e-01] [8.18811815e-01 1.59404728e-01 8.71203586e-01] [6.81188185e-01 6.59404728e-01 3.71203586e-01] [3.18811815e-01 3.40595272e-01 3.71203586e-01] [3.18811815e-01 6.59404728e-01 6.28796414e-01] [6.81188185e-01 3.40595272e-01 6.28796414e-01] [1.81188185e-01 1.59404728e-01 8.71203586e-01] [8.18811815e-01 8.40595272e-01 8.71203586e-01] [8.18811815e-01 1.59404728e-01 1.28796414e-01] [1.81188185e-01 8.40595272e-01 1.28796414e-01] [4.57023228e-01 2.49015390e-01 7.84522917e-01] [5.42976772e-01 7.50984610e-01 7.84522917e-01] [5.42976772e-01 2.49015390e-01 2.15477083e-01] [4.57023228e-01 7.50984610e-01 2.15477083e-01] [9.57023228e-01 7.49015390e-01 2.84522917e-01] [4.29767720e-02 2.50984610e-01 2.84522917e-01] [4.29767720e-02 7.49015390e-01 7.15477083e-01] [9.57023228e-01 2.50984610e-01 7.15477083e-01] [5.42976772e-01 7.50984610e-01 2.15477083e-01] [4.57023228e-01 2.49015390e-01 2.15477083e-01] [4.57023228e-01 7.50984610e-01 7.84522917e-01] [5.42976772e-01 2.49015390e-01 7.84522917e-01] [4.29767720e-02 2.50984610e-01 7.15477083e-01] [9.57023228e-01 7.49015390e-01 7.15477083e-01] [9.57023228e-01 2.50984610e-01 2.84522917e-01] [4.29767720e-02 7.49015390e-01 2.84522917e-01] [3.63469644e-01 2.12202980e-01 5.79431920e-01] [6.36530356e-01 7.87797020e-01 5.79431920e-01] [6.36530356e-01 2.12202980e-01 4.20568080e-01] [3.63469644e-01 7.87797020e-01 4.20568080e-01] [8.63469644e-01 7.12202980e-01 7.94319199e-02] [1.36530356e-01 2.87797020e-01 7.94319199e-02] [1.36530356e-01 7.12202980e-01 9.20568080e-01] [8.63469644e-01 2.87797020e-01 9.20568080e-01] [6.36530356e-01 7.87797020e-01 4.20568080e-01] [3.63469644e-01 2.12202980e-01 4.20568080e-01] [3.63469644e-01 7.87797020e-01 5.79431920e-01] [6.36530356e-01 2.12202980e-01 5.79431920e-01] [1.36530356e-01 2.87797020e-01 9.20568080e-01] [8.63469644e-01 7.12202980e-01 9.20568080e-01] [8.63469644e-01 2.87797020e-01 7.94319199e-02] [1.36530356e-01 7.12202980e-01 7.94319199e-02] [4.32091498e-01 1.62991448e-01 6.58198451e-01] [5.67908502e-01 8.37008552e-01 6.58198451e-01] [5.67908502e-01 1.62991448e-01 3.41801549e-01] [4.32091498e-01 8.37008552e-01 3.41801549e-01] [9.32091498e-01 6.62991448e-01 1.58198451e-01] [6.79085016e-02 3.37008552e-01 1.58198451e-01] [6.79085016e-02 6.62991448e-01 8.41801549e-01] [9.32091498e-01 3.37008552e-01 8.41801549e-01] [5.67908502e-01 8.37008552e-01 3.41801549e-01] [4.32091498e-01 1.62991448e-01 3.41801549e-01] [4.32091498e-01 8.37008552e-01 6.58198451e-01] [5.67908502e-01 1.62991448e-01 6.58198451e-01] [6.79085016e-02 3.37008552e-01 8.41801549e-01] [9.32091498e-01 6.62991448e-01 8.41801549e-01] [9.32091498e-01 3.37008552e-01 1.58198451e-01] [6.79085016e-02 6.62991448e-01 1.58198451e-01]] cellpar = Cell([[16.987484352011812, 0.0, 0.0], [0.0, 9.176558797026107, -8.971126211972765e-34], [0.0, 2.2531524243741357e-31, 9.238380521508107]]) forces = [[ 0.00000000e+00 6.64716393e-10 8.48610127e-10] [ 0.00000000e+00 -6.64716393e-10 8.48610127e-10] [ 0.00000000e+00 6.64716393e-10 -8.48610127e-10] [ 0.00000000e+00 -6.64716393e-10 -8.48610127e-10] [ 0.00000000e+00 6.64716393e-10 8.48610127e-10] [ 0.00000000e+00 -6.64716393e-10 8.48610127e-10] [ 0.00000000e+00 6.64716393e-10 -8.48610127e-10] [ 0.00000000e+00 -6.64716393e-10 -8.48610127e-10] [ 1.30292749e-10 -8.59421506e-10 8.40181921e-44] [-1.30292749e-10 8.59421506e-10 -8.40181921e-44] [-1.30292749e-10 -8.59421506e-10 8.40181921e-44] [ 1.30292749e-10 8.59421506e-10 4.55487326e-31] [ 1.30292749e-10 -8.59421506e-10 8.40181921e-44] [-1.30292749e-10 8.59421506e-10 -8.40181921e-44] [-1.30292749e-10 -8.59421506e-10 8.40181921e-44] [ 1.30292749e-10 8.59421506e-10 -8.40181921e-44] [-4.03019479e-10 5.65549100e-32 3.55145281e-11] [ 4.03019479e-10 8.66165287e-43 3.55145281e-11] [ 4.03019479e-10 -8.66165287e-43 -3.55145281e-11] [-4.03019479e-10 9.89710925e-32 -3.55145281e-11] [-4.03019479e-10 8.66165287e-43 3.55145281e-11] [ 4.03019479e-10 8.66165287e-43 3.55145281e-11] [ 4.03019479e-10 -8.66165287e-43 -3.55145281e-11] [-4.03019479e-10 5.65549100e-32 -3.55145281e-11] [ 3.82919699e-10 2.14236153e-10 3.41828040e-10] [-3.82919699e-10 -2.14236153e-10 3.41828040e-10] [-3.82919699e-10 2.14236153e-10 -3.41828040e-10] [ 3.82919699e-10 -2.14236153e-10 -3.41828040e-10] [ 3.82919699e-10 2.14236153e-10 3.41828040e-10] [-3.82919699e-10 -2.14236153e-10 3.41828040e-10] [-3.82919699e-10 2.14236153e-10 -3.41828040e-10] [ 3.82919699e-10 -2.14236153e-10 -3.41828040e-10] [-3.82919699e-10 -2.14236153e-10 -3.41828040e-10] [ 3.82919699e-10 2.14236153e-10 -3.41828040e-10] [ 3.82919699e-10 -2.14236153e-10 3.41828040e-10] [-3.82919699e-10 2.14236153e-10 3.41828040e-10] [-3.82919699e-10 -2.14236153e-10 -3.41828040e-10] [ 3.82919699e-10 2.14236153e-10 -3.41828040e-10] [ 3.82919699e-10 -2.14236153e-10 3.41828040e-10] [-3.82919699e-10 2.14236153e-10 3.41828040e-10] [-2.26356434e-12 -2.17647873e-10 -1.83297966e-10] [ 2.26356434e-12 2.17647873e-10 -1.83297966e-10] [ 2.26356434e-12 -2.17647873e-10 1.83297966e-10] [-2.26356434e-12 2.17647873e-10 1.83297966e-10] [-2.26356434e-12 -2.17647873e-10 -1.83297966e-10] [ 2.26356434e-12 2.17647873e-10 -1.83297966e-10] [ 2.26356434e-12 -2.17647873e-10 1.83297966e-10] [-2.26356434e-12 2.17647873e-10 1.83297966e-10] [ 2.26356434e-12 2.17647873e-10 1.83297966e-10] [-2.26356434e-12 -2.17647873e-10 1.83297966e-10] [-2.26356434e-12 2.17647873e-10 -1.83297966e-10] [ 2.26356434e-12 -2.17647873e-10 -1.83297966e-10] [ 2.26356434e-12 2.17647873e-10 1.83297966e-10] [-2.26356434e-12 -2.17647873e-10 1.83297966e-10] [-2.26356434e-12 2.17647873e-10 -1.83297966e-10] [ 2.26356434e-12 -2.17647873e-10 -1.83297966e-10] [ 1.31317637e-10 -6.81198787e-11 1.75998827e-10] [-1.31317637e-10 6.81198787e-11 1.75998827e-10] [-1.31317637e-10 -6.81198787e-11 -1.75998827e-10] [ 1.31317637e-10 6.81198787e-11 -1.75998827e-10] [ 1.31317637e-10 -6.81198787e-11 1.75998827e-10] [-1.31317637e-10 6.81198787e-11 1.75998827e-10] [-1.31317637e-10 -6.81198787e-11 -1.75998827e-10] [ 1.31317637e-10 6.81198787e-11 -1.75998827e-10] [-1.31317637e-10 6.81198787e-11 -1.75998827e-10] [ 1.31317637e-10 -6.81198787e-11 -1.75998827e-10] [ 1.31317637e-10 6.81198787e-11 1.75998827e-10] [-1.31317637e-10 -6.81198787e-11 1.75998827e-10] [-1.31317637e-10 6.81198787e-11 -1.75998827e-10] [ 1.31317637e-10 -6.81198787e-11 -1.75998827e-10] [ 1.31317637e-10 6.81198787e-11 1.75998827e-10] [-1.31317637e-10 -6.81198787e-11 1.75998827e-10] [ 1.46154166e-09 3.40926148e-10 4.55440448e-10] [-1.46154166e-09 -3.40926148e-10 4.55440448e-10] [-1.46154166e-09 3.40926148e-10 -4.55440448e-10] [ 1.46154166e-09 -3.40926148e-10 -4.55440448e-10] [ 1.46154166e-09 3.40926148e-10 4.55440448e-10] [-1.46154166e-09 -3.40926148e-10 4.55440448e-10] [-1.46154166e-09 3.40926148e-10 -4.55440448e-10] [ 1.46154166e-09 -3.40926148e-10 -4.55440448e-10] [-1.46154166e-09 -3.40926148e-10 -4.55440448e-10] [ 1.46154166e-09 3.40926148e-10 -4.55440448e-10] [ 1.46154166e-09 -3.40926148e-10 4.55440448e-10] [-1.46154166e-09 3.40926148e-10 4.55440448e-10] [-1.46154166e-09 -3.40926148e-10 -4.55440448e-10] [ 1.46154166e-09 3.40926148e-10 -4.55440448e-10] [ 1.46154166e-09 -3.40926148e-10 4.55440448e-10] [-1.46154166e-09 3.40926148e-10 4.55440448e-10] [-9.89927545e-10 -6.89994156e-10 -5.29754005e-10] [ 9.89927545e-10 6.89994156e-10 -5.29754005e-10] [ 9.89927545e-10 -6.89994156e-10 5.29754005e-10] [-9.89927545e-10 6.89994156e-10 5.29754005e-10] [-9.89927545e-10 -6.89994156e-10 -5.29754005e-10] [ 9.89927545e-10 6.89994156e-10 -5.29754005e-10] [ 9.89927545e-10 -6.89994156e-10 5.29754005e-10] [-9.89927545e-10 6.89994156e-10 5.29754005e-10] [ 9.89927545e-10 6.89994156e-10 5.29754005e-10] [-9.89927545e-10 -6.89994156e-10 5.29754005e-10] [-9.89927545e-10 6.89994156e-10 -5.29754005e-10] [ 9.89927545e-10 -6.89994156e-10 -5.29754005e-10] [ 9.89927545e-10 6.89994156e-10 5.29754005e-10] [-9.89927545e-10 -6.89994156e-10 5.29754005e-10] [-9.89927545e-10 6.89994156e-10 -5.29754005e-10] [ 9.89927545e-10 -6.89994156e-10 -5.29754005e-10] [ 7.51816087e-10 9.30530095e-10 8.00889321e-10] [-7.51816087e-10 -9.30530095e-10 8.00889321e-10] [-7.51816087e-10 9.30530095e-10 -8.00889321e-10] [ 7.51816087e-10 -9.30530095e-10 -8.00889321e-10] [ 7.51816087e-10 9.30530095e-10 8.00889321e-10] [-7.51816087e-10 -9.30530095e-10 8.00889321e-10] [-7.51816087e-10 9.30530095e-10 -8.00889321e-10] [ 7.51816087e-10 -9.30530095e-10 -8.00889321e-10] [-7.51816087e-10 -9.30530095e-10 -8.00889321e-10] [ 7.51816087e-10 9.30530095e-10 -8.00889321e-10] [ 7.51816087e-10 -9.30530095e-10 8.00889321e-10] [-7.51816087e-10 9.30530095e-10 8.00889321e-10] [-7.51816087e-10 -9.30530095e-10 -8.00889321e-10] [ 7.51816087e-10 9.30530095e-10 -8.00889321e-10] [ 7.51816087e-10 -9.30530095e-10 8.00889321e-10] [-7.51816087e-10 9.30530095e-10 8.00889321e-10]] stress = [ 1.24501021e-11 -2.90399511e-11 -2.38304468e-11 4.65258954e-33 0.00000000e+00 0.00000000e+00] energy per atom = -7.043953405121732 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0