element(s): ['Ni', 'Zr'] AFLOW prototype label: A23B6_cF116_225_ad2f_e Parameter names: ['a', 'x3', 'x4', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.3747', '0.71461642', '0.87979312', '0.67041534'] model name: EAM_Dynamo_MendelevKramerHao_2012_NiZr__MO_149104665840_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Zr'] representative atom coordinates = [[0. 0. 0. ] [0. 0.25 0.25 ] [0.87979312 0.87979312 0.87979312] [0.67041534 0.67041534 0.67041534] [0.71461642 0. 0. ]] spacegroup = 225 cell = [[11.3747, 0, 0], [0, 11.3747, 0], [0, 0, 11.3747]] ========================================= Step Time Energy fmax BFGS: 0 13:37:53 -603.768687 0.7459 BFGS: 1 13:37:53 -603.993675 0.7373 BFGS: 2 13:37:54 -604.614745 0.7040 BFGS: 3 13:37:54 -604.744956 0.6796 BFGS: 4 13:37:55 -604.776717 0.6712 BFGS: 5 13:37:55 -604.887057 0.6415 BFGS: 6 13:37:55 -604.979562 0.6141 BFGS: 7 13:37:56 -605.059677 0.5888 BFGS: 8 13:37:56 -605.131606 0.5654 BFGS: 9 13:37:56 -605.198413 0.5436 BFGS: 10 13:37:57 -605.262207 0.5232 BFGS: 11 13:37:57 -605.324371 0.5041 BFGS: 12 13:37:57 -605.385772 0.4859 BFGS: 13 13:37:57 -605.446929 0.4686 BFGS: 14 13:37:57 -605.508136 0.4522 BFGS: 15 13:37:57 -605.569543 0.4364 BFGS: 16 13:37:58 -605.631210 0.4212 BFGS: 17 13:37:58 -605.693141 0.4067 BFGS: 18 13:37:58 -605.755303 0.3927 BFGS: 19 13:37:58 -605.817648 0.3792 BFGS: 20 13:37:58 -605.880113 0.3662 BFGS: 21 13:37:59 -605.942633 0.3536 BFGS: 22 13:37:59 -606.005146 0.3416 BFGS: 23 13:37:59 -606.067592 0.3300 BFGS: 24 13:38:00 -606.129919 0.3189 BFGS: 25 13:38:00 -606.192082 0.3082 BFGS: 26 13:38:00 -606.254046 0.3088 BFGS: 27 13:38:01 -606.315782 0.3115 BFGS: 28 13:38:01 -606.377273 0.3142 BFGS: 29 13:38:01 -606.438508 0.3168 BFGS: 30 13:38:02 -606.499492 0.3194 BFGS: 31 13:38:02 -606.560235 0.3221 BFGS: 32 13:38:02 -606.620761 0.3249 BFGS: 33 13:38:03 -606.681101 0.3280 BFGS: 34 13:38:03 -606.741301 0.3312 BFGS: 35 13:38:04 -606.801411 0.3348 BFGS: 36 13:38:04 -606.861493 0.3388 BFGS: 37 13:38:04 -606.921616 0.3431 BFGS: 38 13:38:04 -606.981849 0.3478 BFGS: 39 13:38:04 -607.042266 0.3529 BFGS: 40 13:38:04 -607.102932 0.3585 BFGS: 41 13:38:05 -607.163900 0.3645 BFGS: 42 13:38:05 -607.225068 0.3711 BFGS: 43 13:38:05 -607.286702 0.3782 BFGS: 44 13:38:05 -607.349035 0.3857 BFGS: 45 13:38:05 -607.412276 0.3935 BFGS: 46 13:38:06 -607.476618 0.4015 BFGS: 47 13:38:06 -607.542239 0.4097 BFGS: 48 13:38:06 -607.609297 0.4180 BFGS: 49 13:38:06 -607.677936 0.4263 BFGS: 50 13:38:07 -607.748274 0.4345 BFGS: 51 13:38:07 -607.820412 0.4426 BFGS: 52 13:38:07 -607.894423 0.4505 BFGS: 53 13:38:07 -607.970354 0.4580 BFGS: 54 13:38:07 -608.048219 0.4653 BFGS: 55 13:38:07 -608.128004 0.4721 BFGS: 56 13:38:08 -608.209655 0.4783 BFGS: 57 13:38:08 -608.293084 0.4840 BFGS: 58 13:38:08 -608.378162 0.4890 BFGS: 59 13:38:08 -608.464719 0.4932 BFGS: 60 13:38:08 -608.552544 0.4966 BFGS: 61 13:38:08 -608.641389 0.4992 BFGS: 62 13:38:08 -608.730963 0.5008 BFGS: 63 13:38:09 -608.820944 0.5014 BFGS: 64 13:38:09 -608.910972 0.5011 BFGS: 65 13:38:09 -609.000802 0.4996 BFGS: 66 13:38:09 -609.090312 0.4971 BFGS: 67 13:38:09 -609.179352 0.4934 BFGS: 68 13:38:10 -609.267755 0.4886 BFGS: 69 13:38:10 -609.355337 0.4825 BFGS: 70 13:38:10 -609.441904 0.4753 BFGS: 71 13:38:10 -609.527253 0.4669 BFGS: 72 13:38:10 -609.611177 0.4572 BFGS: 73 13:38:10 -609.693464 0.4464 BFGS: 74 13:38:11 -609.773894 0.4343 BFGS: 75 13:38:11 -609.852245 0.4210 BFGS: 76 13:38:11 -609.928286 0.4065 BFGS: 77 13:38:11 -610.001781 0.3908 BFGS: 78 13:38:11 -610.072489 0.3739 BFGS: 79 13:38:12 -610.140163 0.3557 BFGS: 80 13:38:12 -610.204548 0.3363 BFGS: 81 13:38:12 -610.265384 0.3157 BFGS: 82 13:38:12 -610.322403 0.2939 BFGS: 83 13:38:12 -610.375332 0.2708 BFGS: 84 13:38:13 -610.423892 0.2465 BFGS: 85 13:38:13 -610.467794 0.2210 BFGS: 86 13:38:13 -610.506742 0.1942 BFGS: 87 13:38:13 -610.540425 0.1660 BFGS: 88 13:38:13 -610.568517 0.1366 BFGS: 89 13:38:14 -610.590658 0.1056 BFGS: 90 13:38:14 -610.606443 0.0730 BFGS: 91 13:38:14 -610.615360 0.0382 BFGS: 92 13:38:14 -610.617205 0.0188 BFGS: 93 13:38:14 -610.617470 0.0181 BFGS: 94 13:38:14 -610.618537 0.0096 BFGS: 95 13:38:15 -610.618602 0.0087 BFGS: 96 13:38:15 -610.618656 0.0089 BFGS: 97 13:38:15 -610.618730 0.0077 BFGS: 98 13:38:15 -610.618823 0.0043 BFGS: 99 13:38:15 -610.618871 0.0011 BFGS: 100 13:38:16 -610.618880 0.0003 BFGS: 101 13:38:16 -610.618881 0.0000 BFGS: 102 13:38:16 -610.618881 0.0000 BFGS: 103 13:38:16 -610.618881 0.0000 BFGS: 104 13:38:16 -610.618881 0.0000 BFGS: 105 13:38:16 -610.618881 0.0000 Minimization converged after 105 steps. Maximum force component: 3.393801580548728e-09 eV/Angstrom Maximum stress component: 9.684586517760199e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 9.78302842e-35] [0.00000000e+00 2.50000000e-01 2.50000000e-01] [0.00000000e+00 7.50000000e-01 2.50000000e-01] [2.38479265e-37 2.50000000e-01 7.50000000e-01] [0.00000000e+00 7.50000000e-01 7.50000000e-01] [2.50000000e-01 0.00000000e+00 2.50000000e-01] [2.50000000e-01 0.00000000e+00 7.50000000e-01] [7.50000000e-01 0.00000000e+00 2.50000000e-01] [7.50000000e-01 0.00000000e+00 7.50000000e-01] [2.50000000e-01 2.50000000e-01 4.89151421e-35] [7.50000000e-01 2.50000000e-01 1.63050474e-35] [2.50000000e-01 7.50000000e-01 1.63050474e-35] [7.50000000e-01 7.50000000e-01 8.15252368e-35] [2.50000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 5.00000000e-01 7.50000000e-01] [7.50000000e-01 5.00000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [5.00000000e-01 2.50000000e-01 7.50000000e-01] [5.00000000e-01 7.50000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 2.50000000e-01] [5.00000000e-01 7.50000000e-01 2.50000000e-01] [8.78095816e-01 8.78095816e-01 8.78095816e-01] [1.21904184e-01 1.21904184e-01 8.78095816e-01] [1.21904184e-01 8.78095816e-01 1.21904184e-01] [8.78095816e-01 1.21904184e-01 1.21904184e-01] [8.78095816e-01 8.78095816e-01 1.21904184e-01] [1.21904184e-01 1.21904184e-01 1.21904184e-01] [8.78095816e-01 1.21904184e-01 8.78095816e-01] [1.21904184e-01 8.78095816e-01 8.78095816e-01] [8.78095816e-01 3.78095816e-01 3.78095816e-01] [1.21904184e-01 6.21904184e-01 3.78095816e-01] [1.21904184e-01 3.78095816e-01 6.21904184e-01] [8.78095816e-01 6.21904184e-01 6.21904184e-01] [8.78095816e-01 3.78095816e-01 6.21904184e-01] [1.21904184e-01 6.21904184e-01 6.21904184e-01] [8.78095816e-01 6.21904184e-01 3.78095816e-01] [1.21904184e-01 3.78095816e-01 3.78095816e-01] [3.78095816e-01 8.78095816e-01 3.78095816e-01] [6.21904184e-01 1.21904184e-01 3.78095816e-01] [6.21904184e-01 8.78095816e-01 6.21904184e-01] [3.78095816e-01 1.21904184e-01 6.21904184e-01] [3.78095816e-01 8.78095816e-01 6.21904184e-01] [6.21904184e-01 1.21904184e-01 6.21904184e-01] [3.78095816e-01 1.21904184e-01 3.78095816e-01] [6.21904184e-01 8.78095816e-01 3.78095816e-01] [3.78095816e-01 3.78095816e-01 8.78095816e-01] [6.21904184e-01 6.21904184e-01 8.78095816e-01] [6.21904184e-01 3.78095816e-01 1.21904184e-01] [3.78095816e-01 6.21904184e-01 1.21904184e-01] [3.78095816e-01 3.78095816e-01 1.21904184e-01] [6.21904184e-01 6.21904184e-01 1.21904184e-01] [3.78095816e-01 6.21904184e-01 8.78095816e-01] [6.21904184e-01 3.78095816e-01 8.78095816e-01] [6.71420374e-01 6.71420374e-01 6.71420374e-01] [3.28579626e-01 3.28579626e-01 6.71420374e-01] [3.28579626e-01 6.71420374e-01 3.28579626e-01] [6.71420374e-01 3.28579626e-01 3.28579626e-01] [6.71420374e-01 6.71420374e-01 3.28579626e-01] [3.28579626e-01 3.28579626e-01 3.28579626e-01] [6.71420374e-01 3.28579626e-01 6.71420374e-01] [3.28579626e-01 6.71420374e-01 6.71420374e-01] [6.71420374e-01 1.71420374e-01 1.71420374e-01] [3.28579626e-01 8.28579626e-01 1.71420374e-01] [3.28579626e-01 1.71420374e-01 8.28579626e-01] [6.71420374e-01 8.28579626e-01 8.28579626e-01] [6.71420374e-01 1.71420374e-01 8.28579626e-01] [3.28579626e-01 8.28579626e-01 8.28579626e-01] [6.71420374e-01 8.28579626e-01 1.71420374e-01] [3.28579626e-01 1.71420374e-01 1.71420374e-01] [1.71420374e-01 6.71420374e-01 1.71420374e-01] [8.28579626e-01 3.28579626e-01 1.71420374e-01] [8.28579626e-01 6.71420374e-01 8.28579626e-01] [1.71420374e-01 3.28579626e-01 8.28579626e-01] [1.71420374e-01 6.71420374e-01 8.28579626e-01] [8.28579626e-01 3.28579626e-01 8.28579626e-01] [1.71420374e-01 3.28579626e-01 1.71420374e-01] [8.28579626e-01 6.71420374e-01 1.71420374e-01] [1.71420374e-01 1.71420374e-01 6.71420374e-01] [8.28579626e-01 8.28579626e-01 6.71420374e-01] [8.28579626e-01 1.71420374e-01 3.28579626e-01] [1.71420374e-01 8.28579626e-01 3.28579626e-01] [1.71420374e-01 1.71420374e-01 3.28579626e-01] [8.28579626e-01 8.28579626e-01 3.28579626e-01] [1.71420374e-01 8.28579626e-01 6.71420374e-01] [8.28579626e-01 1.71420374e-01 6.71420374e-01] [7.40537718e-01 0.00000000e+00 5.62079791e-37] [2.59462282e-01 6.46479359e-37 0.00000000e+00] [6.63633060e-37 7.40537718e-01 0.00000000e+00] [0.00000000e+00 2.59462282e-01 0.00000000e+00] [0.00000000e+00 0.00000000e+00 7.40537718e-01] [6.73351598e-37 0.00000000e+00 2.59462282e-01] [7.40537718e-01 5.00000000e-01 5.00000000e-01] [2.59462282e-01 5.00000000e-01 5.00000000e-01] [6.77051366e-37 2.40537718e-01 5.00000000e-01] [4.28131530e-38 7.59462282e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.40537718e-01] [1.82423201e-38 5.00000000e-01 7.59462282e-01] [2.40537718e-01 8.15252368e-35 5.00000000e-01] [7.59462282e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 7.40537718e-01 5.00000000e-01] [5.00000000e-01 2.59462282e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 2.40537718e-01] [5.00000000e-01 0.00000000e+00 7.59462282e-01] [2.40537718e-01 5.00000000e-01 6.52201895e-35] [7.59462282e-01 5.00000000e-01 1.63050474e-35] [5.00000000e-01 2.40537718e-01 0.00000000e+00] [5.00000000e-01 7.59462282e-01 8.15252368e-35] [5.00000000e-01 5.00000000e-01 7.40537718e-01] [5.00000000e-01 5.00000000e-01 2.59462282e-01]] cellpar = Cell([[11.811863537182555, -7.953828586800924e-32, -1.1634598905478625e-32], [-1.057803846415901e-31, 11.811863537182555, -1.9823186642809965e-18], [7.928574026870548e-33, -1.9823186642809877e-18, 11.811863537182555]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.63981147e-32 -1.89270196e-30 -2.51146991e-30] [ 2.42654098e-32 1.52265446e-30 -1.90483467e-30] [ 1.21327049e-32 -1.18900508e-30 1.28606672e-30] [-3.63981147e-32 1.52568764e-30 3.97952721e-30] [-1.35886295e-30 -4.85308196e-32 3.90066462e-30] [-1.79564033e-30 -1.21327049e-32 -5.04720524e-30] [-3.79147028e-31 -2.42654098e-32 5.61137602e-30] [-9.09952867e-32 -6.06635245e-32 -3.90673098e-30] [ 3.30009573e-30 1.84417114e-30 -3.09496877e-49] [-8.34123462e-31 1.28606672e-30 2.42654098e-32] [ 1.01914721e-30 -7.76493114e-31 3.63981147e-32] [-4.06142296e-30 -1.42255965e-30 -3.63981147e-32] [-7.76493114e-31 -6.06635245e-32 8.25023933e-30] [-1.11620885e-30 -3.94312909e-32 -8.25023933e-30] [ 1.24625628e-30 -4.54976434e-32 8.05611605e-30] [-1.88056926e-31 -9.40284630e-32 -8.09251417e-30] [-3.83393475e-30 -2.92398188e-30 -6.06635245e-32] [ 2.94218094e-31 -1.46805729e-30 1.21327049e-32] [-1.94123278e-31 1.06767803e-30 2.42654098e-32] [ 2.18995323e-30 1.35886295e-30 -2.28050331e-49] [-2.42654098e-32 -1.01914721e-30 2.86331836e-30] [ 1.21327049e-32 2.79052213e-30 2.06255983e-30] [-2.42654098e-32 1.21327049e-31 -5.64170778e-31] [-1.21327049e-32 2.71810504e-30 -4.44360317e-30] [-3.21342084e-09 -3.21342084e-09 -3.21342084e-09] [ 3.21342084e-09 3.21342084e-09 -3.21342084e-09] [ 3.21342084e-09 -3.21342084e-09 3.21342084e-09] [-3.21342084e-09 3.21342084e-09 3.21342084e-09] [-3.21342084e-09 -3.21342084e-09 3.21342084e-09] [ 3.21342084e-09 3.21342084e-09 3.21342084e-09] [-3.21342084e-09 3.21342084e-09 -3.21342084e-09] [ 3.21342084e-09 -3.21342084e-09 -3.21342084e-09] [-3.21342084e-09 -3.21342084e-09 -3.21342084e-09] [ 3.21342084e-09 3.21342084e-09 -3.21342084e-09] [ 3.21342084e-09 -3.21342084e-09 3.21342084e-09] [-3.21342084e-09 3.21342084e-09 3.21342084e-09] [-3.21342084e-09 -3.21342084e-09 3.21342084e-09] [ 3.21342084e-09 3.21342084e-09 3.21342084e-09] [-3.21342084e-09 3.21342084e-09 -3.21342084e-09] [ 3.21342084e-09 -3.21342084e-09 -3.21342084e-09] [-3.21342084e-09 -3.21342084e-09 -3.21342084e-09] [ 3.21342084e-09 3.21342084e-09 -3.21342084e-09] [ 3.21342084e-09 -3.21342084e-09 3.21342084e-09] [-3.21342084e-09 3.21342084e-09 3.21342084e-09] [-3.21342084e-09 -3.21342084e-09 3.21342084e-09] [ 3.21342084e-09 3.21342084e-09 3.21342084e-09] [-3.21342084e-09 3.21342084e-09 -3.21342084e-09] [ 3.21342084e-09 -3.21342084e-09 -3.21342084e-09] [-3.21342084e-09 -3.21342084e-09 -3.21342084e-09] [ 3.21342084e-09 3.21342084e-09 -3.21342084e-09] [ 3.21342084e-09 -3.21342084e-09 3.21342084e-09] [-3.21342084e-09 3.21342084e-09 3.21342084e-09] [-3.21342084e-09 -3.21342084e-09 3.21342084e-09] [ 3.21342084e-09 3.21342084e-09 3.21342084e-09] [-3.21342084e-09 3.21342084e-09 -3.21342084e-09] [ 3.21342084e-09 -3.21342084e-09 -3.21342084e-09] [ 6.79692776e-10 6.79692776e-10 6.79692776e-10] [-6.79692776e-10 -6.79692776e-10 6.79692776e-10] [-6.79692776e-10 6.79692776e-10 -6.79692776e-10] [ 6.79692776e-10 -6.79692776e-10 -6.79692776e-10] [ 6.79692776e-10 6.79692776e-10 -6.79692776e-10] [-6.79692776e-10 -6.79692776e-10 -6.79692776e-10] [ 6.79692776e-10 -6.79692776e-10 6.79692776e-10] [-6.79692776e-10 6.79692776e-10 6.79692776e-10] [ 6.79692776e-10 6.79692776e-10 6.79692776e-10] [-6.79692776e-10 -6.79692776e-10 6.79692776e-10] [-6.79692776e-10 6.79692776e-10 -6.79692776e-10] [ 6.79692776e-10 -6.79692776e-10 -6.79692776e-10] [ 6.79692776e-10 6.79692776e-10 -6.79692776e-10] [-6.79692776e-10 -6.79692776e-10 -6.79692776e-10] [ 6.79692776e-10 -6.79692776e-10 6.79692776e-10] [-6.79692776e-10 6.79692776e-10 6.79692776e-10] [ 6.79692776e-10 6.79692776e-10 6.79692776e-10] [-6.79692776e-10 -6.79692776e-10 6.79692776e-10] [-6.79692776e-10 6.79692776e-10 -6.79692776e-10] [ 6.79692776e-10 -6.79692776e-10 -6.79692776e-10] [ 6.79692776e-10 6.79692776e-10 -6.79692776e-10] [-6.79692776e-10 -6.79692776e-10 -6.79692776e-10] [ 6.79692776e-10 -6.79692776e-10 6.79692776e-10] [-6.79692776e-10 6.79692776e-10 6.79692776e-10] [ 6.79692776e-10 6.79692776e-10 6.79692776e-10] [-6.79692776e-10 -6.79692776e-10 6.79692776e-10] [-6.79692776e-10 6.79692776e-10 -6.79692776e-10] [ 6.79692776e-10 -6.79692776e-10 -6.79692776e-10] [ 6.79692776e-10 6.79692776e-10 -6.79692776e-10] [-6.79692776e-10 -6.79692776e-10 -6.79692776e-10] [ 6.79692776e-10 -6.79692776e-10 6.79692776e-10] [-6.79692776e-10 6.79692776e-10 6.79692776e-10] [ 3.39380158e-09 2.12322336e-32 -2.50237039e-32] [-3.39380158e-09 -3.63981147e-32 7.58294057e-33] [-2.42654098e-32 3.39380158e-09 -5.69544065e-28] [ 2.42654098e-32 -3.39380158e-09 5.69523212e-28] [ 2.42654098e-32 -5.69568709e-28 3.39380158e-09] [-2.42654098e-32 5.69580842e-28 -3.39380158e-09] [ 3.39380158e-09 -3.63981147e-32 -1.21327049e-32] [-3.39380158e-09 -6.06635245e-32 1.21327049e-32] [-1.21327049e-32 3.39380158e-09 -5.69550510e-28] [ 1.21327049e-32 -3.39380158e-09 5.69550510e-28] [-3.63981147e-32 -5.69562643e-28 3.39380158e-09] [-6.06635245e-32 5.69574776e-28 -3.39380158e-09] [ 3.39380158e-09 -3.33649385e-32 -2.42654098e-32] [-3.39380158e-09 -6.06635245e-32 3.34286966e-42] [-2.42654098e-32 3.39380158e-09 -5.69550510e-28] [ 9.76303600e-33 -3.39380158e-09 5.69526245e-28] [ 9.09952868e-33 -5.69562643e-28 3.39380158e-09] [-6.36967007e-32 5.69561126e-28 -3.39380158e-09] [ 3.39380158e-09 2.42654098e-32 -1.53554546e-32] [-3.39380158e-09 -2.42654098e-32 1.81990574e-32] [-2.72985861e-32 3.39380158e-09 -5.69542264e-28] [ 1.13744109e-32 -3.39380158e-09 5.69545202e-28] [ 2.72985860e-32 -5.69562643e-28 3.39380158e-09] [-2.42654098e-32 5.69586908e-28 -3.39380158e-09]] stress = [9.68458652e-11 9.68458652e-11 9.68458652e-11 6.98893468e-28 2.94484447e-35 5.21579049e-53] energy per atom = -5.263955870267197 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0