element(s): ['Li', 'Si'] AFLOW prototype label: A15B4_cI76_220_ae_c Parameter names: ['a', 'x2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.6043', '0.45782278', '0.12239097', '0.154279', '0.96342916'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Li', 'Li', 'Si'] representative atom coordinates = [[0.375 0. 0.25 ] [0.12239097 0.154279 0.96342916] [0.45782278 0.45782278 0.45782278]] spacegroup = 220 cell = [[10.6043, 0, 0], [0, 10.6043, 0], [0, 0, 10.6043]] ========================================= Step Time Energy fmax BFGS: 0 14:28:09 -548.460338 10.318421 BFGS: 1 14:28:10 -550.162915 10.331678 BFGS: 2 14:28:11 -551.855304 10.343147 BFGS: 3 14:28:13 -553.540879 10.354551 BFGS: 4 14:28:14 -555.221743 10.363525 BFGS: 5 14:28:15 -556.897980 10.371486 BFGS: 6 14:28:17 -558.569830 10.378522 BFGS: 7 14:28:18 -560.237340 10.384705 BFGS: 8 14:28:19 -561.900567 10.391402 BFGS: 9 14:28:21 -563.559830 10.396030 BFGS: 10 14:28:22 -565.214443 10.399986 BFGS: 11 14:28:23 -566.865174 10.409869 BFGS: 12 14:28:25 -568.511108 10.412674 BFGS: 13 14:28:26 -570.152165 10.414958 BFGS: 14 14:28:27 -571.788280 10.418087 BFGS: 15 14:28:29 -573.419612 10.419522 BFGS: 16 14:28:30 -575.045952 10.421910 BFGS: 17 14:28:32 -576.667593 10.423969 BFGS: 18 14:28:33 -578.284145 10.425800 BFGS: 19 14:28:34 -579.896123 10.426085 BFGS: 20 14:28:35 -581.503470 10.428478 BFGS: 21 14:28:37 -583.106156 10.429781 BFGS: 22 14:28:38 -584.704676 10.430960 BFGS: 23 14:28:40 -586.299321 10.432050 BFGS: 24 14:28:41 -587.890096 10.433071 BFGS: 25 14:28:42 -589.477137 10.432720 BFGS: 26 14:28:44 -591.060851 10.434582 BFGS: 27 14:28:45 -592.641686 10.434090 BFGS: 28 14:28:46 -594.219531 10.433505 BFGS: 29 14:28:47 -595.794590 10.432822 BFGS: 30 14:28:49 -597.367059 10.432030 BFGS: 31 14:28:51 -598.937127 10.431120 BFGS: 32 14:28:52 -600.504969 10.430077 BFGS: 33 14:28:53 -602.070984 10.431194 BFGS: 34 14:28:55 -603.635178 10.429855 BFGS: 35 14:28:56 -605.197844 10.430634 BFGS: 36 14:28:58 -606.759045 10.428898 BFGS: 37 14:28:59 -608.318726 10.426930 BFGS: 38 14:29:01 -609.876978 10.424714 BFGS: 39 14:29:02 -611.433894 10.423564 BFGS: 40 14:29:04 -612.989716 10.420790 BFGS: 41 14:29:05 -614.544316 10.417724 BFGS: 42 14:29:06 -616.097899 10.415687 BFGS: 43 14:29:07 -617.650312 10.411983 BFGS: 44 14:29:09 -619.201827 10.409283 BFGS: 45 14:29:10 -620.752270 10.404896 BFGS: 46 14:29:11 -622.301685 10.400147 BFGS: 47 14:29:13 -623.850088 10.395022 BFGS: 48 14:29:14 -625.397487 10.389509 BFGS: 49 14:29:16 -626.943887 10.383598 BFGS: 50 14:29:17 -628.489290 10.377276 BFGS: 51 14:29:19 -630.033693 10.370532 BFGS: 52 14:29:20 -631.577091 10.363357 BFGS: 53 14:29:22 -633.119657 10.357086 BFGS: 54 14:29:23 -634.661118 10.349024 BFGS: 55 14:29:25 -636.201556 10.340502 BFGS: 56 14:29:26 -637.740953 10.331511 BFGS: 57 14:29:28 -639.279286 10.322042 BFGS: 58 14:29:29 -640.816535 10.312088 BFGS: 59 14:29:31 -642.352673 10.301639 BFGS: 60 14:29:32 -643.887676 10.290689 BFGS: 61 14:29:34 -645.421910 10.282933 BFGS: 62 14:29:35 -646.955364 10.275115 BFGS: 63 14:29:37 -648.487899 10.262663 BFGS: 64 14:29:38 -650.019171 10.249678 BFGS: 65 14:29:40 -651.549147 10.236153 BFGS: 66 14:29:42 -653.077936 10.224439 BFGS: 67 14:29:43 -654.605518 10.209839 BFGS: 68 14:29:45 -656.131719 10.194679 BFGS: 69 14:29:46 -657.656690 10.180314 BFGS: 70 14:29:48 -659.180276 10.164697 BFGS: 71 14:29:49 -660.702403 10.147831 BFGS: 72 14:29:51 -662.223004 10.130387 BFGS: 73 14:29:52 -663.742042 10.112360 BFGS: 74 14:29:54 -665.259828 10.096477 BFGS: 75 14:29:55 -666.776034 10.077271 BFGS: 76 14:29:57 -668.290554 10.057471 BFGS: 77 14:29:58 -669.803347 10.037071 BFGS: 78 14:30:00 -671.314716 10.019813 BFGS: 79 14:30:01 -672.824552 9.998209 BFGS: 80 14:30:03 -674.332638 9.976679 BFGS: 81 14:30:05 -675.838817 9.953847 BFGS: 82 14:30:06 -677.343073 9.930393 BFGS: 83 14:30:08 -678.845361 9.906313 BFGS: 84 14:30:09 -680.345637 9.881601 BFGS: 85 14:30:11 -681.843852 9.856251 BFGS: 86 14:30:12 -683.339960 9.830258 BFGS: 87 14:30:14 -684.833911 9.803616 BFGS: 88 14:30:15 -686.325970 9.778717 BFGS: 89 14:30:17 -687.816240 9.755606 BFGS: 90 14:30:19 -689.304500 9.726996 BFGS: 91 14:30:20 -690.790397 9.697719 BFGS: 92 14:30:21 -692.273876 9.667769 BFGS: 93 14:30:22 -693.754879 9.637138 BFGS: 94 14:30:24 -695.233345 9.605819 BFGS: 95 14:30:25 -696.709213 9.573805 BFGS: 96 14:30:26 -698.182419 9.541088 BFGS: 97 14:30:28 -699.652934 9.509045 BFGS: 98 14:30:30 -701.120847 9.474906 BFGS: 99 14:30:31 -702.586203 9.442459 BFGS: 100 14:30:33 -704.048939 9.408283 BFGS: 101 14:30:34 -705.508691 9.371977 BFGS: 102 14:30:36 -706.965496 9.337336 BFGS: 103 14:30:37 -708.419267 9.299519 BFGS: 104 14:30:39 -709.869779 9.260936 BFGS: 105 14:30:41 -711.316945 9.221579 BFGS: 106 14:30:42 -712.760801 9.182832 BFGS: 107 14:30:44 -714.201198 9.141912 BFGS: 108 14:30:46 -715.637990 9.100187 BFGS: 109 14:30:47 -717.071072 9.057647 BFGS: 110 14:30:49 -718.500341 9.014282 BFGS: 111 14:30:50 -719.925690 8.970082 BFGS: 112 14:30:52 -721.347010 8.925037 BFGS: 113 14:30:53 -722.764478 8.882972 BFGS: 114 14:30:55 -724.178001 8.836243 BFGS: 115 14:30:56 -725.587161 8.788625 BFGS: 116 14:30:58 -726.991872 8.741513 BFGS: 117 14:30:59 -728.392171 8.692121 BFGS: 118 14:31:01 -729.787846 8.643210 BFGS: 119 14:31:03 -731.179060 8.594796 BFGS: 120 14:31:04 -732.565609 8.546504 BFGS: 121 14:31:06 -733.947145 8.494758 BFGS: 122 14:31:08 -735.323460 8.440646 BFGS: 123 14:31:09 -736.694366 8.385549 BFGS: 124 14:31:11 -738.059721 8.329455 BFGS: 125 14:31:12 -739.419377 8.272349 BFGS: 126 14:31:14 -740.773333 8.215632 BFGS: 127 14:31:15 -742.121285 8.156433 BFGS: 128 14:31:17 -743.463046 8.096185 BFGS: 129 14:31:19 -744.798462 8.034869 BFGS: 130 14:31:20 -746.127374 7.972466 BFGS: 131 14:31:21 -747.449614 7.908959 BFGS: 132 14:31:23 -748.765010 7.844330 BFGS: 133 14:31:25 -750.073385 7.778561 BFGS: 134 14:31:26 -751.374559 7.711634 BFGS: 135 14:31:28 -752.668506 7.644957 BFGS: 136 14:31:29 -753.954927 7.575693 BFGS: 137 14:31:31 -755.233604 7.505206 BFGS: 138 14:31:32 -756.504328 7.433481 BFGS: 139 14:31:34 -757.766891 7.360501 BFGS: 140 14:31:35 -759.021083 7.286248 BFGS: 141 14:31:37 -760.267110 7.213195 BFGS: 142 14:31:38 -761.504359 7.136359 BFGS: 143 14:31:40 -762.732605 7.059615 BFGS: 144 14:31:42 -763.952320 6.984015 BFGS: 145 14:31:43 -765.162863 6.905299 BFGS: 146 14:31:45 -766.363830 6.823046 BFGS: 147 14:31:46 -767.554867 6.739362 BFGS: 148 14:31:48 -768.735719 6.654228 BFGS: 149 14:31:49 -769.906128 6.567623 BFGS: 150 14:31:51 -771.065831 6.479523 BFGS: 151 14:31:52 -772.214561 6.389905 BFGS: 152 14:31:54 -773.352044 6.298742 BFGS: 153 14:31:55 -774.478492 6.211814 BFGS: 154 14:31:57 -775.593295 6.117500 BFGS: 155 14:31:58 -776.696002 6.021559 BFGS: 156 14:32:00 -777.786312 5.923967 BFGS: 157 14:32:01 -778.863964 5.826140 BFGS: 158 14:32:03 -779.928724 5.725143 BFGS: 159 14:32:04 -780.980107 5.622420 BFGS: 160 14:32:06 -782.017799 5.517935 BFGS: 161 14:32:07 -783.041470 5.411654 BFGS: 162 14:32:09 -784.050775 5.303544 BFGS: 163 14:32:10 -785.045660 5.196483 BFGS: 164 14:32:12 -786.025409 5.084627 BFGS: 165 14:32:13 -786.989784 4.973367 BFGS: 166 14:32:15 -787.938702 4.857650 BFGS: 167 14:32:16 -788.871395 4.739923 BFGS: 168 14:32:18 -789.787444 4.620163 BFGS: 169 14:32:20 -790.686647 4.502745 BFGS: 170 14:32:21 -791.568618 4.378813 BFGS: 171 14:32:23 -792.432680 4.252747 BFGS: 172 14:32:25 -793.278394 4.124505 BFGS: 173 14:32:26 -794.105330 3.995507 BFGS: 174 14:32:28 -794.913267 3.864268 BFGS: 175 14:32:29 -795.701657 3.734339 BFGS: 176 14:32:31 -796.470622 3.599948 BFGS: 177 14:32:32 -797.218849 3.460267 BFGS: 178 14:32:34 -797.945858 3.318139 BFGS: 179 14:32:36 -798.651181 3.175011 BFGS: 180 14:32:38 -799.334182 3.027894 BFGS: 181 14:32:39 -799.994263 2.878222 BFGS: 182 14:32:41 -800.630843 2.725944 BFGS: 183 14:32:43 -801.243725 2.573584 BFGS: 184 14:32:46 -801.831854 2.415973 BFGS: 185 14:32:48 -802.394631 2.298007 BFGS: 186 14:32:50 -802.931844 2.240854 BFGS: 187 14:32:52 -803.442709 2.181381 BFGS: 188 14:32:53 -803.926213 2.117824 BFGS: 189 14:32:55 -804.381766 2.050444 BFGS: 190 14:32:57 -804.808396 1.979628 BFGS: 191 14:32:58 -805.205370 1.904986 BFGS: 192 14:33:00 -805.572143 1.826024 BFGS: 193 14:33:02 -805.907741 1.742528 BFGS: 194 14:33:04 -806.211439 1.653919 BFGS: 195 14:33:06 -806.482202 1.560431 BFGS: 196 14:33:08 -806.719371 1.460692 BFGS: 197 14:33:09 -806.921896 1.351772 BFGS: 198 14:33:11 -807.088967 1.235481 BFGS: 199 14:33:12 -807.219542 1.108250 BFGS: 200 14:33:14 -807.313583 0.963733 BFGS: 201 14:33:16 -807.373601 0.790876 BFGS: 202 14:33:18 -807.405989 0.777807 BFGS: 203 14:33:19 -807.479779 0.824472 BFGS: 204 14:33:21 -807.601538 0.718102 BFGS: 205 14:33:23 -807.702801 0.468887 BFGS: 206 14:33:24 -807.754559 0.234950 BFGS: 207 14:33:27 -807.774237 0.030391 BFGS: 208 14:33:28 -807.774751 0.011435 BFGS: 209 14:33:30 -807.774808 0.006060 BFGS: 210 14:33:31 -807.774814 0.004002 BFGS: 211 14:33:33 -807.774819 0.000985 BFGS: 212 14:33:34 -807.774820 0.000272 BFGS: 213 14:33:36 -807.774820 0.000030 BFGS: 214 14:33:38 -807.774820 0.000000 BFGS: 215 14:33:39 -807.774820 0.000000 Minimization converged after 215 steps. Maximum force component: 3.894123863989181e-09 eV/Angstrom Maximum stress component: 6.890418731783042e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.75000000e-01 2.66936244e-32 2.50000000e-01] [1.25000000e-01 1.63754316e-32 7.50000000e-01] [6.25000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 3.75000000e-01 1.00000000e+00] [7.50000000e-01 1.25000000e-01 1.00000000e+00] [2.50000000e-01 6.25000000e-01 5.00000000e-01] [7.50000000e-01 8.75000000e-01 5.00000000e-01] [1.00000000e+00 2.50000000e-01 3.75000000e-01] [1.00000000e+00 7.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [5.00000000e-01 7.50000000e-01 8.75000000e-01] [1.11128967e-01 1.62101687e-01 9.60405168e-01] [3.88871033e-01 8.37898313e-01 4.60405168e-01] [8.88871033e-01 6.62101687e-01 5.39594832e-01] [6.11128967e-01 3.37898313e-01 3.95948319e-02] [9.60405168e-01 1.11128967e-01 1.62101687e-01] [4.60405168e-01 3.88871033e-01 8.37898313e-01] [5.39594832e-01 8.88871033e-01 6.62101687e-01] [3.95948319e-02 6.11128967e-01 3.37898313e-01] [1.62101687e-01 9.60405168e-01 1.11128967e-01] [8.37898313e-01 4.60405168e-01 3.88871033e-01] [6.62101687e-01 5.39594832e-01 8.88871033e-01] [3.37898313e-01 3.95948319e-02 6.11128967e-01] [4.12101687e-01 3.61128967e-01 2.10405168e-01] [8.78983131e-02 6.38871033e-01 7.10405168e-01] [9.12101687e-01 1.38871033e-01 7.89594832e-01] [5.87898313e-01 8.61128967e-01 2.89594832e-01] [3.61128967e-01 2.10405168e-01 4.12101687e-01] [6.38871033e-01 7.10405168e-01 8.78983131e-02] [1.38871033e-01 7.89594832e-01 9.12101687e-01] [8.61128967e-01 2.89594832e-01 5.87898313e-01] [2.10405168e-01 4.12101687e-01 3.61128967e-01] [7.10405168e-01 8.78983131e-02 6.38871033e-01] [7.89594832e-01 9.12101687e-01 1.38871033e-01] [2.89594832e-01 5.87898313e-01 8.61128967e-01] [6.11128967e-01 6.62101687e-01 4.60405168e-01] [8.88871033e-01 3.37898313e-01 9.60405168e-01] [3.88871033e-01 1.62101687e-01 3.95948319e-02] [1.11128967e-01 8.37898313e-01 5.39594832e-01] [4.60405168e-01 6.11128967e-01 6.62101687e-01] [9.60405168e-01 8.88871033e-01 3.37898313e-01] [3.95948319e-02 3.88871033e-01 1.62101687e-01] [5.39594832e-01 1.11128967e-01 8.37898313e-01] [6.62101687e-01 4.60405168e-01 6.11128967e-01] [3.37898313e-01 9.60405168e-01 8.88871033e-01] [1.62101687e-01 3.95948319e-02 3.88871033e-01] [8.37898313e-01 5.39594832e-01 1.11128967e-01] [9.12101687e-01 8.61128967e-01 7.10405168e-01] [5.87898313e-01 1.38871033e-01 2.10405168e-01] [4.12101687e-01 6.38871033e-01 2.89594832e-01] [8.78983131e-02 3.61128967e-01 7.89594832e-01] [8.61128967e-01 7.10405168e-01 9.12101687e-01] [1.38871033e-01 2.10405168e-01 5.87898313e-01] [6.38871033e-01 2.89594832e-01 4.12101687e-01] [3.61128967e-01 7.89594832e-01 8.78983131e-02] [7.10405168e-01 9.12101687e-01 8.61128967e-01] [2.10405168e-01 5.87898313e-01 1.38871033e-01] [2.89594832e-01 4.12101687e-01 6.38871033e-01] [7.89594832e-01 8.78983131e-02 3.61128967e-01] [4.53345629e-01 4.53345629e-01 4.53345629e-01] [4.66543711e-02 5.46654371e-01 9.53345629e-01] [5.46654371e-01 9.53345629e-01 4.66543711e-02] [9.53345629e-01 4.66543711e-02 5.46654371e-01] [7.03345629e-01 7.03345629e-01 7.03345629e-01] [7.96654371e-01 2.96654371e-01 2.03345629e-01] [2.03345629e-01 7.96654371e-01 2.96654371e-01] [2.96654371e-01 2.03345629e-01 7.96654371e-01] [9.53345629e-01 9.53345629e-01 9.53345629e-01] [5.46654371e-01 4.66543711e-02 4.53345629e-01] [4.66543711e-02 4.53345629e-01 5.46654371e-01] [4.53345629e-01 5.46654371e-01 4.66543711e-02] [2.03345629e-01 2.03345629e-01 2.03345629e-01] [2.96654371e-01 7.96654371e-01 7.03345629e-01] [7.03345629e-01 2.96654371e-01 7.96654371e-01] [7.96654371e-01 7.03345629e-01 2.96654371e-01]] cellpar = Cell([[9.22069790180336, 1.5663769798768017e-32, 2.7460705461401647e-33], [2.732377123482646e-32, 9.22069790180336, -1.1914409601325693e-17], [-3.382410237672049e-33, -1.191440960132584e-17, 9.22069790180336]]) forces = [[ 2.42461603e-30 6.06154008e-31 -1.74269277e-30] [ 4.84923206e-30 6.06154008e-31 -2.42461603e-30] [-1.07773275e-62 -3.63692405e-30 4.69940597e-48] [-9.69846412e-30 4.84923206e-30 -3.78846255e-30] [-4.84923206e-30 4.84923206e-30 -2.42461603e-30] [ 7.19807884e-30 -4.84923206e-30 6.06154008e-31] [ 1.79626400e-30 -2.42461603e-30 3.13293731e-48] [-1.81846202e-30 2.42461603e-30 2.42461603e-30] [-8.72029959e-64 6.06154008e-31 7.27384809e-30] [ 6.06154008e-31 2.42461603e-30 -2.42461603e-30] [ 5.38866373e-63 1.81846202e-30 -2.34970299e-48] [ 2.72769304e-30 -2.42461603e-30 9.69846412e-30] [ 2.21375796e-09 -3.37932687e-10 -3.89412386e-09] [-2.21375796e-09 3.37932687e-10 -3.89412386e-09] [-2.21375796e-09 -3.37932687e-10 3.89412386e-09] [ 2.21375796e-09 3.37932687e-10 3.89412386e-09] [-3.89412386e-09 2.21375796e-09 -3.37932687e-10] [-3.89412386e-09 -2.21375796e-09 3.37932687e-10] [ 3.89412386e-09 -2.21375796e-09 -3.37932687e-10] [ 3.89412386e-09 2.21375796e-09 3.37932687e-10] [-3.37932687e-10 -3.89412386e-09 2.21375796e-09] [ 3.37932687e-10 -3.89412386e-09 -2.21375796e-09] [-3.37932687e-10 3.89412386e-09 -2.21375796e-09] [ 3.37932687e-10 3.89412386e-09 2.21375796e-09] [-3.37932687e-10 2.21375796e-09 -3.89412386e-09] [ 3.37932687e-10 -2.21375796e-09 -3.89412386e-09] [-3.37932687e-10 -2.21375796e-09 3.89412386e-09] [ 3.37932687e-10 2.21375796e-09 3.89412386e-09] [ 2.21375796e-09 -3.89412386e-09 -3.37932687e-10] [-2.21375796e-09 -3.89412386e-09 3.37932687e-10] [-2.21375796e-09 3.89412386e-09 -3.37932687e-10] [ 2.21375796e-09 3.89412386e-09 3.37932687e-10] [-3.89412386e-09 -3.37932687e-10 2.21375796e-09] [-3.89412386e-09 3.37932687e-10 -2.21375796e-09] [ 3.89412386e-09 -3.37932687e-10 -2.21375796e-09] [ 3.89412386e-09 3.37932687e-10 2.21375796e-09] [ 2.21375796e-09 -3.37932687e-10 -3.89412386e-09] [-2.21375796e-09 3.37932687e-10 -3.89412386e-09] [-2.21375796e-09 -3.37932687e-10 3.89412386e-09] [ 2.21375796e-09 3.37932687e-10 3.89412386e-09] [-3.89412386e-09 2.21375796e-09 -3.37932687e-10] [-3.89412386e-09 -2.21375796e-09 3.37932687e-10] [ 3.89412386e-09 -2.21375796e-09 -3.37932687e-10] [ 3.89412386e-09 2.21375796e-09 3.37932687e-10] [-3.37932687e-10 -3.89412386e-09 2.21375796e-09] [ 3.37932687e-10 -3.89412386e-09 -2.21375796e-09] [-3.37932687e-10 3.89412386e-09 -2.21375796e-09] [ 3.37932687e-10 3.89412386e-09 2.21375796e-09] [-3.37932687e-10 2.21375796e-09 -3.89412386e-09] [ 3.37932687e-10 -2.21375796e-09 -3.89412386e-09] [-3.37932687e-10 -2.21375796e-09 3.89412386e-09] [ 3.37932687e-10 2.21375796e-09 3.89412386e-09] [ 2.21375796e-09 -3.89412386e-09 -3.37932687e-10] [-2.21375796e-09 -3.89412386e-09 3.37932687e-10] [-2.21375796e-09 3.89412386e-09 -3.37932687e-10] [ 2.21375796e-09 3.89412386e-09 3.37932687e-10] [-3.89412386e-09 -3.37932687e-10 2.21375796e-09] [-3.89412386e-09 3.37932687e-10 -2.21375796e-09] [ 3.89412386e-09 -3.37932687e-10 -2.21375796e-09] [ 3.89412386e-09 3.37932687e-10 2.21375796e-09] [-2.97385624e-10 -2.97385624e-10 -2.97385624e-10] [ 2.97385624e-10 2.97385624e-10 -2.97385624e-10] [ 2.97385624e-10 -2.97385624e-10 2.97385624e-10] [-2.97385624e-10 2.97385624e-10 2.97385624e-10] [-2.97385624e-10 -2.97385624e-10 -2.97385624e-10] [ 2.97385624e-10 2.97385624e-10 -2.97385624e-10] [-2.97385624e-10 2.97385624e-10 2.97385624e-10] [ 2.97385624e-10 -2.97385624e-10 2.97385624e-10] [-2.97385624e-10 -2.97385624e-10 -2.97385624e-10] [ 2.97385624e-10 2.97385624e-10 -2.97385624e-10] [ 2.97385624e-10 -2.97385624e-10 2.97385624e-10] [-2.97385624e-10 2.97385624e-10 2.97385624e-10] [-2.97385624e-10 -2.97385624e-10 -2.97385624e-10] [ 2.97385624e-10 2.97385624e-10 -2.97385624e-10] [-2.97385624e-10 2.97385624e-10 2.97385624e-10] [ 2.97385624e-10 -2.97385624e-10 2.97385624e-10]] stress = [-6.89041873e-10 -6.89041873e-10 -6.89041873e-10 3.37844793e-27 2.47423861e-32 -1.19377250e-49] energy per atom = -10.628616047944256 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0