element(s): ['Mo', 'Se'] AFLOW prototype label: A9B11_oC80_63_cfgh_cf2gh Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', '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: ['12.0426', '1.1038729', '0.94800957', '0.3511445', '0.010403276', '0.17723473', '0.12935709', '0.35002865', '0.019815048', '0.81095288', '0.12125573', '0.31879004', '0.95631994', '0.64199209', '0.24058334', '0.30924871', '0.79137187', '0.12561199', '0.17652739', '0.11601382', '0.021870695'] model name: Tersoff_LAMMPS_ZhangNguyen_2021_MoSe__MO_152208847456_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo', 'Mo', 'Mo', 'Mo', 'Se', 'Se', 'Se', 'Se', 'Se'] representative atom coordinates = [[0. 0.3511445 0.25 ] [0. 0.17723473 0.12935709] [0.81095288 0.12125573 0.25 ] [0.30924871 0.79137187 0.12561199] [0. 0.01040328 0.25 ] [0. 0.35002865 0.01981505] [0.31879004 0.95631994 0.25 ] [0.64199209 0.24058334 0.25 ] [0.17652739 0.11601382 0.02187069]] spacegroup = 63 cell = [[12.0426, 0, 0], [0, 13.2935, 0], [0, 0, 11.4165]] ========================================= Step Time Energy fmax BFGS: 0 11:30:41 -386.446273 2.562673 BFGS: 1 11:30:41 -388.616307 1.682498 BFGS: 2 11:30:41 -390.384128 0.659584 BFGS: 3 11:30:41 -391.002324 0.746047 BFGS: 4 11:30:41 -391.241841 0.759283 BFGS: 5 11:30:42 -391.732556 0.609139 BFGS: 6 11:30:42 -392.037516 0.458520 BFGS: 7 11:30:42 -392.278170 0.407027 BFGS: 8 11:30:42 -392.484906 0.379073 BFGS: 9 11:30:42 -392.682614 0.533915 BFGS: 10 11:30:42 -392.885870 0.503315 BFGS: 11 11:30:42 -392.992908 0.552357 BFGS: 12 11:30:42 -393.085594 0.607413 BFGS: 13 11:30:42 -393.183341 0.650291 BFGS: 14 11:30:42 -393.260277 0.672046 BFGS: 15 11:30:42 -393.328652 0.691662 BFGS: 16 11:30:42 -393.389835 0.705781 BFGS: 17 11:30:42 -393.447740 0.714629 BFGS: 18 11:30:42 -393.501882 0.722547 BFGS: 19 11:30:42 -393.553341 0.730802 BFGS: 20 11:30:42 -393.603275 0.739448 BFGS: 21 11:30:42 -393.641117 0.676225 BFGS: 22 11:30:42 -393.703511 0.652705 BFGS: 23 11:30:42 -393.761365 0.627292 BFGS: 24 11:30:42 -393.815599 0.602114 BFGS: 25 11:30:42 -393.868558 0.581751 BFGS: 26 11:30:42 -393.920447 0.561709 BFGS: 27 11:30:42 -393.971759 0.541235 BFGS: 28 11:30:42 -394.022818 0.520336 BFGS: 29 11:30:42 -394.073867 0.499225 BFGS: 30 11:30:43 -394.125203 0.478267 BFGS: 31 11:30:43 -394.177206 0.457906 BFGS: 32 11:30:43 -394.230258 0.438562 BFGS: 33 11:30:43 -394.284596 0.420552 BFGS: 34 11:30:43 -394.340217 0.404046 BFGS: 35 11:30:43 -394.396897 0.389091 BFGS: 36 11:30:43 -394.453829 0.376773 BFGS: 37 11:30:43 -394.510410 0.366334 BFGS: 38 11:30:43 -394.566555 0.351672 BFGS: 39 11:30:43 -394.621491 0.346893 BFGS: 40 11:30:43 -394.673247 0.342268 BFGS: 41 11:30:43 -394.723923 0.334305 BFGS: 42 11:30:43 -394.770688 0.341145 BFGS: 43 11:30:43 -394.832973 0.322884 BFGS: 44 11:30:43 -394.892461 0.303625 BFGS: 45 11:30:43 -394.952234 0.288728 BFGS: 46 11:30:43 -395.008980 0.306467 BFGS: 47 11:30:43 -395.064114 0.311161 BFGS: 48 11:30:43 -395.116604 0.306507 BFGS: 49 11:30:43 -395.167383 0.293605 BFGS: 50 11:30:43 -395.216264 0.274990 BFGS: 51 11:30:43 -395.263738 0.261101 BFGS: 52 11:30:43 -395.309731 0.271606 BFGS: 53 11:30:43 -395.354483 0.281750 BFGS: 54 11:30:43 -395.397951 0.287123 BFGS: 55 11:30:43 -395.440156 0.287800 BFGS: 56 11:30:43 -395.481016 0.283816 BFGS: 57 11:30:43 -395.520533 0.275046 BFGS: 58 11:30:44 -395.558559 0.261347 BFGS: 59 11:30:44 -395.595219 0.263296 BFGS: 60 11:30:44 -395.630332 0.264907 BFGS: 61 11:30:44 -395.663965 0.265455 BFGS: 62 11:30:44 -395.695999 0.264282 BFGS: 63 11:30:44 -395.726749 0.261274 BFGS: 64 11:30:44 -395.756822 0.254870 BFGS: 65 11:30:44 -395.784698 0.245017 BFGS: 66 11:30:44 -395.809425 0.233153 BFGS: 67 11:30:44 -395.832223 0.217567 BFGS: 68 11:30:44 -395.847399 0.198940 BFGS: 69 11:30:45 -395.868365 0.172754 BFGS: 70 11:30:45 -395.890020 0.156740 BFGS: 71 11:30:45 -395.909540 0.166097 BFGS: 72 11:30:45 -395.927652 0.170185 BFGS: 73 11:30:45 -395.945666 0.169095 BFGS: 74 11:30:46 -395.962466 0.163760 BFGS: 75 11:30:46 -395.978459 0.154616 BFGS: 76 11:30:46 -395.992730 0.141942 BFGS: 77 11:30:46 -396.005625 0.127764 BFGS: 78 11:30:46 -396.016722 0.141984 BFGS: 79 11:30:46 -396.026658 0.158150 BFGS: 80 11:30:46 -396.035670 0.172816 BFGS: 81 11:30:47 -396.044807 0.188792 BFGS: 82 11:30:47 -396.054521 0.202558 BFGS: 83 11:30:47 -396.065510 0.216734 BFGS: 84 11:30:47 -396.077707 0.228801 BFGS: 85 11:30:47 -396.091265 0.240637 BFGS: 86 11:30:47 -396.105908 0.250694 BFGS: 87 11:30:47 -396.121616 0.260257 BFGS: 88 11:30:47 -396.138134 0.268354 BFGS: 89 11:30:47 -396.155404 0.275918 BFGS: 90 11:30:47 -396.173226 0.282285 BFGS: 91 11:30:47 -396.191543 0.288190 BFGS: 92 11:30:47 -396.210211 0.293135 BFGS: 93 11:30:47 -396.229205 0.297724 BFGS: 94 11:30:47 -396.248458 0.301529 BFGS: 95 11:30:47 -396.268010 0.305034 BFGS: 96 11:30:47 -396.287887 0.307791 BFGS: 97 11:30:47 -396.308218 0.310127 BFGS: 98 11:30:47 -396.329137 0.309553 BFGS: 99 11:30:47 -396.351065 0.306333 BFGS: 100 11:30:47 -396.374383 0.301484 BFGS: 101 11:30:47 -396.398230 0.318440 BFGS: 102 11:30:48 -396.422280 0.343931 BFGS: 103 11:30:48 -396.446254 0.367511 BFGS: 104 11:30:48 -396.469400 0.383919 BFGS: 105 11:30:48 -396.506996 0.378186 BFGS: 106 11:30:48 -396.549215 0.377634 BFGS: 107 11:30:48 -396.580983 0.365642 BFGS: 108 11:30:48 -396.614404 0.349725 BFGS: 109 11:30:48 -396.642380 0.328539 BFGS: 110 11:30:48 -396.669905 0.303968 BFGS: 111 11:30:48 -396.690554 0.276896 BFGS: 112 11:30:48 -396.710033 0.248182 BFGS: 113 11:30:48 -396.724569 0.219019 BFGS: 114 11:30:48 -396.738483 0.189763 BFGS: 115 11:30:48 -396.749364 0.176234 BFGS: 116 11:30:48 -396.759904 0.179856 BFGS: 117 11:30:48 -396.768505 0.185120 BFGS: 118 11:30:48 -396.776809 0.189585 BFGS: 119 11:30:48 -396.783805 0.197943 BFGS: 120 11:30:48 -396.791226 0.206991 BFGS: 121 11:30:48 -396.795443 0.207710 BFGS: 122 11:30:48 -396.801160 0.201736 BFGS: 123 11:30:48 -396.807146 0.191050 BFGS: 124 11:30:48 -396.814156 0.178955 BFGS: 125 11:30:48 -396.821850 0.149998 BFGS: 126 11:30:49 -396.832070 0.162787 BFGS: 127 11:30:49 -396.840257 0.160382 BFGS: 128 11:30:49 -396.849768 0.159910 BFGS: 129 11:30:49 -396.857958 0.155769 BFGS: 130 11:30:49 -396.865851 0.144783 BFGS: 131 11:30:49 -396.872394 0.131659 BFGS: 132 11:30:49 -396.879069 0.106333 BFGS: 133 11:30:49 -396.884708 0.088776 BFGS: 134 11:30:49 -396.889681 0.074542 BFGS: 135 11:30:49 -396.894044 0.062060 BFGS: 136 11:30:49 -396.897969 0.053165 BFGS: 137 11:30:49 -396.901536 0.055513 BFGS: 138 11:30:49 -396.904740 0.052311 BFGS: 139 11:30:49 -396.907590 0.048205 BFGS: 140 11:30:49 -396.909512 0.056421 BFGS: 141 11:30:49 -396.910636 0.048135 BFGS: 142 11:30:49 -396.911731 0.035993 BFGS: 143 11:30:49 -396.912318 0.028414 BFGS: 144 11:30:49 -396.912879 0.022557 BFGS: 145 11:30:49 -396.913315 0.018571 BFGS: 146 11:30:49 -396.913532 0.018719 BFGS: 147 11:30:49 -396.913594 0.018330 BFGS: 148 11:30:49 -396.913623 0.018718 BFGS: 149 11:30:49 -396.913652 0.018631 BFGS: 150 11:30:49 -396.913678 0.018397 BFGS: 151 11:30:49 -396.913699 0.017758 BFGS: 152 11:30:49 -396.913728 0.016687 BFGS: 153 11:30:49 -396.913781 0.014645 BFGS: 154 11:30:49 -396.913879 0.011024 BFGS: 155 11:30:49 -396.914028 0.009801 BFGS: 156 11:30:49 -396.914185 0.008323 BFGS: 157 11:30:50 -396.914282 0.006662 BFGS: 158 11:30:50 -396.914316 0.004187 BFGS: 159 11:30:50 -396.914326 0.002322 BFGS: 160 11:30:50 -396.914330 0.001169 BFGS: 161 11:30:50 -396.914332 0.001254 BFGS: 162 11:30:50 -396.914333 0.000809 BFGS: 163 11:30:50 -396.914333 0.000297 BFGS: 164 11:30:50 -396.914333 0.000139 BFGS: 165 11:30:50 -396.914333 0.000058 BFGS: 166 11:30:50 -396.914333 0.000022 BFGS: 167 11:30:50 -396.914333 0.000011 BFGS: 168 11:30:50 -396.914333 0.000005 BFGS: 169 11:30:50 -396.914333 0.000003 BFGS: 170 11:30:50 -396.914333 0.000001 BFGS: 171 11:30:50 -396.914333 0.000000 BFGS: 172 11:30:50 -396.914333 0.000000 BFGS: 173 11:30:50 -396.914333 0.000000 BFGS: 174 11:30:50 -396.914333 0.000000 BFGS: 175 11:30:50 -396.914333 0.000000 BFGS: 176 11:30:50 -396.914333 0.000000 BFGS: 177 11:30:50 -396.914333 0.000000 Minimization converged after 177 steps. Maximum force component: 6.0510636520991895e-09 eV/Angstrom Maximum stress component: 9.938420341719608e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Mo', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se', 'Se'] basis = [[0.00000000e+00 3.76123667e-01 2.50000000e-01] [3.22427165e-33 6.23876333e-01 7.50000000e-01] [5.00000000e-01 8.76123667e-01 2.50000000e-01] [5.00000000e-01 1.23876333e-01 7.50000000e-01] [4.57559239e-37 1.79255320e-01 1.29881226e-01] [7.45965960e-36 8.20744680e-01 6.29881226e-01] [1.86402923e-35 1.79255320e-01 3.70118774e-01] [0.00000000e+00 8.20744680e-01 8.70118774e-01] [5.00000000e-01 6.79255320e-01 1.29881226e-01] [5.00000000e-01 3.20744680e-01 6.29881226e-01] [5.00000000e-01 6.79255320e-01 3.70118774e-01] [5.00000000e-01 3.20744680e-01 8.70118774e-01] [7.90868308e-01 1.11220832e-01 2.50000000e-01] [2.09131692e-01 8.88779168e-01 7.50000000e-01] [2.09131692e-01 1.11220832e-01 2.50000000e-01] [7.90868308e-01 8.88779168e-01 7.50000000e-01] [2.90868308e-01 6.11220832e-01 2.50000000e-01] [7.09131692e-01 3.88779168e-01 7.50000000e-01] [7.09131692e-01 6.11220832e-01 2.50000000e-01] [2.90868308e-01 3.88779168e-01 7.50000000e-01] [2.98412268e-01 7.86074028e-01 1.11796028e-01] [7.01587732e-01 2.13925972e-01 6.11796028e-01] [7.01587732e-01 7.86074028e-01 3.88203972e-01] [2.98412268e-01 2.13925972e-01 8.88203972e-01] [7.98412268e-01 2.86074028e-01 1.11796028e-01] [2.01587732e-01 7.13925972e-01 6.11796028e-01] [2.01587732e-01 2.86074028e-01 3.88203972e-01] [7.98412268e-01 7.13925972e-01 8.88203972e-01] [7.01587732e-01 2.13925972e-01 8.88203972e-01] [2.98412268e-01 7.86074028e-01 3.88203972e-01] [2.98412268e-01 2.13925972e-01 6.11796028e-01] [7.01587732e-01 7.86074028e-01 1.11796028e-01] [2.01587732e-01 7.13925972e-01 8.88203972e-01] [7.98412268e-01 2.86074028e-01 3.88203972e-01] [7.98412268e-01 7.13925972e-01 6.11796028e-01] [2.01587732e-01 2.86074028e-01 1.11796028e-01] [1.92673005e-36 1.06228905e-02 2.50000000e-01] [0.00000000e+00 9.89377109e-01 7.50000000e-01] [5.00000000e-01 5.10622891e-01 2.50000000e-01] [5.00000000e-01 4.89377109e-01 7.50000000e-01] [0.00000000e+00 3.41695287e-01 1.50599462e-02] [0.00000000e+00 6.58304713e-01 5.15059946e-01] [0.00000000e+00 3.41695287e-01 4.84940054e-01] [1.04688878e-38 6.58304713e-01 9.84940054e-01] [5.00000000e-01 8.41695287e-01 1.50599462e-02] [5.00000000e-01 1.58304713e-01 5.15059946e-01] [5.00000000e-01 8.41695287e-01 4.84940054e-01] [5.00000000e-01 1.58304713e-01 9.84940054e-01] [2.90687932e-01 9.37213049e-01 2.50000000e-01] [7.09312068e-01 6.27869507e-02 7.50000000e-01] [7.09312068e-01 9.37213049e-01 2.50000000e-01] [2.90687932e-01 6.27869507e-02 7.50000000e-01] [7.90687932e-01 4.37213049e-01 2.50000000e-01] [2.09312068e-01 5.62786951e-01 7.50000000e-01] [2.09312068e-01 4.37213049e-01 2.50000000e-01] [7.90687932e-01 5.62786951e-01 7.50000000e-01] [6.21016624e-01 2.55031473e-01 2.50000000e-01] [3.78983376e-01 7.44968527e-01 7.50000000e-01] [3.78983376e-01 2.55031473e-01 2.50000000e-01] [6.21016624e-01 7.44968527e-01 7.50000000e-01] [1.21016624e-01 7.55031473e-01 2.50000000e-01] [8.78983376e-01 2.44968527e-01 7.50000000e-01] [8.78983376e-01 7.55031473e-01 2.50000000e-01] [1.21016624e-01 2.44968527e-01 7.50000000e-01] [1.61429988e-01 1.03703670e-01 1.03015457e-02] [8.38570012e-01 8.96296330e-01 5.10301546e-01] [8.38570012e-01 1.03703670e-01 4.89698454e-01] [1.61429988e-01 8.96296330e-01 9.89698454e-01] [6.61429988e-01 6.03703670e-01 1.03015457e-02] [3.38570012e-01 3.96296330e-01 5.10301546e-01] [3.38570012e-01 6.03703670e-01 4.89698454e-01] [6.61429988e-01 3.96296330e-01 9.89698454e-01] [8.38570012e-01 8.96296330e-01 9.89698454e-01] [1.61429988e-01 1.03703670e-01 4.89698454e-01] [1.61429988e-01 8.96296330e-01 5.10301546e-01] [8.38570012e-01 1.03703670e-01 1.03015457e-02] [3.38570012e-01 3.96296330e-01 9.89698454e-01] [6.61429988e-01 6.03703670e-01 4.89698454e-01] [6.61429988e-01 3.96296330e-01 5.10301546e-01] [3.38570012e-01 6.03703670e-01 1.03015457e-02]] cellpar = Cell([[11.541123716518793, -9.828876595032029e-37, 0.0], [6.287912242719546e-36, 13.571206491151477, 0.0], [0.0, 0.0, 10.866116105166935]]) forces = [[-3.32717542e-46 -7.18104563e-10 0.00000000e+00] [ 3.32717542e-46 7.18104563e-10 -1.33935222e-31] [-3.32717542e-46 -7.18104563e-10 0.00000000e+00] [ 3.32717542e-46 7.18104563e-10 0.00000000e+00] [ 3.55638332e-32 3.80416421e-09 -8.32830640e-10] [ 3.55638332e-32 -3.80416421e-09 -8.32830640e-10] [-7.11276664e-32 3.80416421e-09 8.32830640e-10] [ 7.11276664e-32 -3.80416421e-09 8.32830640e-10] [ 1.76257363e-45 3.80416421e-09 -8.32830640e-10] [-1.76257363e-45 -3.80416421e-09 -8.32830640e-10] [ 1.76257363e-45 3.80416421e-09 8.32830640e-10] [-1.76257363e-45 -3.80416421e-09 8.32830640e-10] [-5.51221763e-10 -6.05106365e-09 -6.42889064e-30] [ 5.51221763e-10 6.05106365e-09 6.42889064e-30] [ 5.51221763e-10 -6.05106365e-09 -2.14296355e-30] [-5.51221763e-10 6.05106365e-09 2.14296355e-30] [-5.51221763e-10 -6.05106365e-09 4.28592709e-30] [ 5.51221763e-10 6.05106365e-09 -4.28592709e-30] [ 5.51221763e-10 -6.05106365e-09 6.42889064e-30] [-5.51221763e-10 6.05106365e-09 -6.42889064e-30] [ 5.88153464e-10 3.49170393e-10 1.57898384e-09] [-5.88153464e-10 -3.49170393e-10 1.57898384e-09] [-5.88153464e-10 3.49170393e-10 -1.57898384e-09] [ 5.88153464e-10 -3.49170393e-10 -1.57898384e-09] [ 5.88153464e-10 3.49170393e-10 1.57898384e-09] [-5.88153464e-10 -3.49170393e-10 1.57898384e-09] [-5.88153464e-10 3.49170393e-10 -1.57898384e-09] [ 5.88153464e-10 -3.49170393e-10 -1.57898384e-09] [-5.88153464e-10 -3.49170393e-10 -1.57898384e-09] [ 5.88153464e-10 3.49170393e-10 -1.57898384e-09] [ 5.88153464e-10 -3.49170393e-10 1.57898384e-09] [-5.88153464e-10 3.49170393e-10 1.57898384e-09] [-5.88153464e-10 -3.49170393e-10 -1.57898384e-09] [ 5.88153464e-10 3.49170393e-10 -1.57898384e-09] [ 5.88153464e-10 -3.49170393e-10 1.57898384e-09] [-5.88153464e-10 3.49170393e-10 1.57898384e-09] [-4.76389432e-46 -1.02819173e-09 0.00000000e+00] [ 4.76389432e-46 1.02819173e-09 0.00000000e+00] [-4.76389432e-46 -1.02819173e-09 0.00000000e+00] [ 4.76389432e-46 1.02819173e-09 0.00000000e+00] [-6.48746709e-46 -1.40019059e-09 1.25685279e-09] [ 6.48746709e-46 1.40019059e-09 1.25685279e-09] [-6.48746709e-46 -1.40019059e-09 -1.25685279e-09] [ 6.48746709e-46 1.40019059e-09 -1.25685279e-09] [-6.48746709e-46 -1.40019059e-09 1.25685279e-09] [ 6.48746709e-46 1.40019059e-09 1.25685279e-09] [-6.48746709e-46 -1.40019059e-09 -1.25685279e-09] [ 6.48746709e-46 1.40019059e-09 -1.25685279e-09] [-1.23437130e-09 2.64406682e-09 -1.07148177e-30] [ 1.23437130e-09 -2.64406682e-09 1.07148177e-30] [ 1.23437130e-09 2.64406682e-09 -1.07148177e-30] [-1.23437130e-09 -2.64406682e-09 -1.07148177e-30] [-1.23437130e-09 2.64406682e-09 -5.35740887e-31] [ 1.23437130e-09 -2.64406682e-09 8.03611330e-31] [ 1.23437130e-09 2.64406682e-09 -5.35740887e-31] [-1.23437130e-09 -2.64406682e-09 -5.35740887e-31] [-1.38960088e-09 5.94381423e-10 4.28592709e-30] [ 1.38960088e-09 -5.94381423e-10 -6.42889064e-30] [ 1.38960088e-09 5.94381423e-10 -8.57185419e-30] [-1.38960088e-09 -5.94381423e-10 -8.57185419e-30] [-1.38960088e-09 5.94381423e-10 0.00000000e+00] [ 1.38960088e-09 -5.94381423e-10 2.14296355e-30] [ 1.38960088e-09 5.94381423e-10 -1.28577813e-29] [-1.38960088e-09 -5.94381423e-10 1.28577813e-29] [ 1.06070467e-09 -2.02659048e-09 -1.73900014e-09] [-1.06070467e-09 2.02659048e-09 -1.73900014e-09] [-1.06070467e-09 -2.02659048e-09 1.73900014e-09] [ 1.06070467e-09 2.02659048e-09 1.73900014e-09] [ 1.06070467e-09 -2.02659048e-09 -1.73900014e-09] [-1.06070467e-09 2.02659048e-09 -1.73900014e-09] [-1.06070467e-09 -2.02659048e-09 1.73900014e-09] [ 1.06070467e-09 2.02659048e-09 1.73900014e-09] [-1.06070467e-09 2.02659048e-09 1.73900014e-09] [ 1.06070467e-09 -2.02659048e-09 1.73900014e-09] [ 1.06070467e-09 2.02659048e-09 -1.73900014e-09] [-1.06070467e-09 -2.02659048e-09 -1.73900014e-09] [-1.06070467e-09 2.02659048e-09 1.73900014e-09] [ 1.06070467e-09 -2.02659048e-09 1.73900014e-09] [ 1.06070467e-09 2.02659048e-09 -1.73900014e-09] [-1.06070467e-09 -2.02659048e-09 -1.73900014e-09]] stress = [-5.32367754e-11 1.28186819e-11 -9.93842034e-11 0.00000000e+00 0.00000000e+00 -2.51827923e-33] energy per atom = -4.961429162768413 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0