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 16:29:11 -548.460338 10.3184 BFGS: 1 16:29:11 -550.162915 10.3317 BFGS: 2 16:29:11 -551.855304 10.3431 BFGS: 3 16:29:11 -553.540879 10.3546 BFGS: 4 16:29:11 -555.221743 10.3635 BFGS: 5 16:29:12 -556.897980 10.3715 BFGS: 6 16:29:12 -558.569830 10.3785 BFGS: 7 16:29:12 -560.237340 10.3847 BFGS: 8 16:29:12 -561.900567 10.3914 BFGS: 9 16:29:12 -563.559830 10.3960 BFGS: 10 16:29:12 -565.214443 10.4000 BFGS: 11 16:29:12 -566.865174 10.4099 BFGS: 12 16:29:12 -568.511108 10.4127 BFGS: 13 16:29:12 -570.152165 10.4150 BFGS: 14 16:29:12 -571.788280 10.4181 BFGS: 15 16:29:12 -573.419612 10.4195 BFGS: 16 16:29:12 -575.045952 10.4219 BFGS: 17 16:29:12 -576.667593 10.4240 BFGS: 18 16:29:13 -578.284145 10.4258 BFGS: 19 16:29:13 -579.896123 10.4261 BFGS: 20 16:29:13 -581.503470 10.4285 BFGS: 21 16:29:13 -583.106156 10.4298 BFGS: 22 16:29:13 -584.704676 10.4310 BFGS: 23 16:29:13 -586.299321 10.4321 BFGS: 24 16:29:13 -587.890096 10.4331 BFGS: 25 16:29:14 -589.477137 10.4327 BFGS: 26 16:29:14 -591.060851 10.4346 BFGS: 27 16:29:15 -592.641686 10.4341 BFGS: 28 16:29:15 -594.219531 10.4335 BFGS: 29 16:29:15 -595.794590 10.4328 BFGS: 30 16:29:15 -597.367059 10.4320 BFGS: 31 16:29:16 -598.937127 10.4311 BFGS: 32 16:29:16 -600.504969 10.4301 BFGS: 33 16:29:17 -602.070984 10.4312 BFGS: 34 16:29:17 -603.635178 10.4299 BFGS: 35 16:29:18 -605.197844 10.4306 BFGS: 36 16:29:18 -606.759045 10.4289 BFGS: 37 16:29:19 -608.318726 10.4269 BFGS: 38 16:29:19 -609.876978 10.4247 BFGS: 39 16:29:20 -611.433894 10.4236 BFGS: 40 16:29:20 -612.989716 10.4208 BFGS: 41 16:29:20 -614.544316 10.4177 BFGS: 42 16:29:21 -616.097899 10.4157 BFGS: 43 16:29:21 -617.650312 10.4120 BFGS: 44 16:29:21 -619.201827 10.4093 BFGS: 45 16:29:21 -620.752270 10.4049 BFGS: 46 16:29:22 -622.301685 10.4001 BFGS: 47 16:29:22 -623.850088 10.3950 BFGS: 48 16:29:22 -625.397487 10.3895 BFGS: 49 16:29:22 -626.943887 10.3836 BFGS: 50 16:29:23 -628.489290 10.3773 BFGS: 51 16:29:23 -630.033693 10.3705 BFGS: 52 16:29:23 -631.577091 10.3634 BFGS: 53 16:29:24 -633.119657 10.3571 BFGS: 54 16:29:24 -634.661118 10.3490 BFGS: 55 16:29:24 -636.201556 10.3405 BFGS: 56 16:29:25 -637.740953 10.3315 BFGS: 57 16:29:25 -639.279286 10.3220 BFGS: 58 16:29:25 -640.816535 10.3121 BFGS: 59 16:29:26 -642.352673 10.3016 BFGS: 60 16:29:26 -643.887676 10.2907 BFGS: 61 16:29:26 -645.421910 10.2829 BFGS: 62 16:29:27 -646.955364 10.2751 BFGS: 63 16:29:27 -648.487899 10.2627 BFGS: 64 16:29:27 -650.019171 10.2497 BFGS: 65 16:29:28 -651.549147 10.2362 BFGS: 66 16:29:28 -653.077936 10.2244 BFGS: 67 16:29:28 -654.605518 10.2098 BFGS: 68 16:29:29 -656.131719 10.1947 BFGS: 69 16:29:29 -657.656690 10.1803 BFGS: 70 16:29:29 -659.180276 10.1647 BFGS: 71 16:29:30 -660.702403 10.1478 BFGS: 72 16:29:30 -662.223004 10.1304 BFGS: 73 16:29:30 -663.742042 10.1124 BFGS: 74 16:29:31 -665.259828 10.0965 BFGS: 75 16:29:31 -666.776034 10.0773 BFGS: 76 16:29:31 -668.290554 10.0575 BFGS: 77 16:29:32 -669.803347 10.0371 BFGS: 78 16:29:32 -671.314716 10.0198 BFGS: 79 16:29:32 -672.824552 9.9982 BFGS: 80 16:29:33 -674.332638 9.9767 BFGS: 81 16:29:33 -675.838817 9.9538 BFGS: 82 16:29:33 -677.343073 9.9304 BFGS: 83 16:29:34 -678.845361 9.9063 BFGS: 84 16:29:34 -680.345637 9.8816 BFGS: 85 16:29:34 -681.843852 9.8563 BFGS: 86 16:29:35 -683.339960 9.8303 BFGS: 87 16:29:35 -684.833911 9.8036 BFGS: 88 16:29:36 -686.325970 9.7787 BFGS: 89 16:29:36 -687.816240 9.7556 BFGS: 90 16:29:37 -689.304500 9.7270 BFGS: 91 16:29:37 -690.790397 9.6977 BFGS: 92 16:29:37 -692.273876 9.6678 BFGS: 93 16:29:38 -693.754879 9.6371 BFGS: 94 16:29:38 -695.233345 9.6058 BFGS: 95 16:29:38 -696.709213 9.5738 BFGS: 96 16:29:39 -698.182419 9.5411 BFGS: 97 16:29:39 -699.652934 9.5090 BFGS: 98 16:29:39 -701.120847 9.4749 BFGS: 99 16:29:40 -702.586203 9.4425 BFGS: 100 16:29:40 -704.048939 9.4083 BFGS: 101 16:29:41 -705.508691 9.3720 BFGS: 102 16:29:41 -706.965496 9.3373 BFGS: 103 16:29:41 -708.419267 9.2995 BFGS: 104 16:29:42 -709.869779 9.2609 BFGS: 105 16:29:42 -711.316945 9.2216 BFGS: 106 16:29:43 -712.760801 9.1828 BFGS: 107 16:29:43 -714.201198 9.1419 BFGS: 108 16:29:43 -715.637990 9.1002 BFGS: 109 16:29:44 -717.071072 9.0576 BFGS: 110 16:29:44 -718.500341 9.0143 BFGS: 111 16:29:44 -719.925690 8.9701 BFGS: 112 16:29:44 -721.347010 8.9250 BFGS: 113 16:29:45 -722.764478 8.8830 BFGS: 114 16:29:45 -724.178001 8.8362 BFGS: 115 16:29:45 -725.587161 8.7886 BFGS: 116 16:29:45 -726.991872 8.7415 BFGS: 117 16:29:45 -728.392171 8.6921 BFGS: 118 16:29:45 -729.787846 8.6432 BFGS: 119 16:29:45 -731.179060 8.5948 BFGS: 120 16:29:45 -732.565609 8.5465 BFGS: 121 16:29:45 -733.947145 8.4948 BFGS: 122 16:29:45 -735.323460 8.4406 BFGS: 123 16:29:46 -736.694366 8.3855 BFGS: 124 16:29:46 -738.059721 8.3295 BFGS: 125 16:29:46 -739.419377 8.2723 BFGS: 126 16:29:46 -740.773333 8.2156 BFGS: 127 16:29:46 -742.121285 8.1564 BFGS: 128 16:29:46 -743.463046 8.0962 BFGS: 129 16:29:46 -744.798462 8.0349 BFGS: 130 16:29:46 -746.127374 7.9725 BFGS: 131 16:29:46 -747.449614 7.9090 BFGS: 132 16:29:47 -748.765010 7.8443 BFGS: 133 16:29:47 -750.073385 7.7786 BFGS: 134 16:29:48 -751.374559 7.7116 BFGS: 135 16:29:49 -752.668506 7.6450 BFGS: 136 16:29:49 -753.954927 7.5757 BFGS: 137 16:29:49 -755.233604 7.5052 BFGS: 138 16:29:50 -756.504328 7.4335 BFGS: 139 16:29:50 -757.766891 7.3605 BFGS: 140 16:29:50 -759.021083 7.2862 BFGS: 141 16:29:51 -760.267110 7.2132 BFGS: 142 16:29:51 -761.504359 7.1364 BFGS: 143 16:29:52 -762.732605 7.0596 BFGS: 144 16:29:52 -763.952320 6.9840 BFGS: 145 16:29:53 -765.162863 6.9053 BFGS: 146 16:29:53 -766.363830 6.8230 BFGS: 147 16:29:54 -767.554867 6.7394 BFGS: 148 16:29:54 -768.735719 6.6542 BFGS: 149 16:29:54 -769.906128 6.5676 BFGS: 150 16:29:55 -771.065831 6.4795 BFGS: 151 16:29:55 -772.214561 6.3899 BFGS: 152 16:29:55 -773.352044 6.2987 BFGS: 153 16:29:56 -774.478492 6.2118 BFGS: 154 16:29:56 -775.593295 6.1175 BFGS: 155 16:29:56 -776.696002 6.0216 BFGS: 156 16:29:57 -777.786312 5.9240 BFGS: 157 16:29:57 -778.863964 5.8261 BFGS: 158 16:29:57 -779.928724 5.7251 BFGS: 159 16:29:58 -780.980107 5.6224 BFGS: 160 16:29:58 -782.017799 5.5179 BFGS: 161 16:29:58 -783.041470 5.4117 BFGS: 162 16:29:59 -784.050775 5.3035 BFGS: 163 16:29:59 -785.045660 5.1965 BFGS: 164 16:29:59 -786.025409 5.0846 BFGS: 165 16:30:00 -786.989784 4.9734 BFGS: 166 16:30:00 -787.938702 4.8577 BFGS: 167 16:30:00 -788.871395 4.7399 BFGS: 168 16:30:00 -789.787444 4.6202 BFGS: 169 16:30:00 -790.686647 4.5027 BFGS: 170 16:30:00 -791.568618 4.3788 BFGS: 171 16:30:00 -792.432680 4.2527 BFGS: 172 16:30:01 -793.278394 4.1245 BFGS: 173 16:30:01 -794.105330 3.9955 BFGS: 174 16:30:01 -794.913267 3.8643 BFGS: 175 16:30:01 -795.701657 3.7343 BFGS: 176 16:30:01 -796.470622 3.5999 BFGS: 177 16:30:01 -797.218849 3.4603 BFGS: 178 16:30:01 -797.945858 3.3181 BFGS: 179 16:30:01 -798.651181 3.1750 BFGS: 180 16:30:02 -799.334182 3.0279 BFGS: 181 16:30:02 -799.994263 2.8782 BFGS: 182 16:30:02 -800.630843 2.7259 BFGS: 183 16:30:02 -801.243725 2.5736 BFGS: 184 16:30:02 -801.831854 2.4160 BFGS: 185 16:30:02 -802.394631 2.2980 BFGS: 186 16:30:02 -802.931844 2.2409 BFGS: 187 16:30:03 -803.442709 2.1814 BFGS: 188 16:30:03 -803.926213 2.1178 BFGS: 189 16:30:03 -804.381766 2.0504 BFGS: 190 16:30:03 -804.808396 1.9796 BFGS: 191 16:30:04 -805.205370 1.9050 BFGS: 192 16:30:04 -805.572143 1.8260 BFGS: 193 16:30:04 -805.907741 1.7425 BFGS: 194 16:30:05 -806.211439 1.6539 BFGS: 195 16:30:05 -806.482202 1.5604 BFGS: 196 16:30:05 -806.719371 1.4607 BFGS: 197 16:30:06 -806.921896 1.3518 BFGS: 198 16:30:06 -807.088967 1.2355 BFGS: 199 16:30:07 -807.219542 1.1083 BFGS: 200 16:30:07 -807.313583 0.9637 BFGS: 201 16:30:08 -807.373601 0.7909 BFGS: 202 16:30:08 -807.405989 0.7778 BFGS: 203 16:30:08 -807.479779 0.8245 BFGS: 204 16:30:09 -807.601538 0.7181 BFGS: 205 16:30:09 -807.702801 0.4689 BFGS: 206 16:30:09 -807.754559 0.2349 BFGS: 207 16:30:10 -807.774237 0.0304 BFGS: 208 16:30:10 -807.774751 0.0114 BFGS: 209 16:30:10 -807.774808 0.0061 BFGS: 210 16:30:11 -807.774814 0.0040 BFGS: 211 16:30:11 -807.774819 0.0010 BFGS: 212 16:30:11 -807.774820 0.0003 BFGS: 213 16:30:12 -807.774820 0.0000 BFGS: 214 16:30:12 -807.774820 0.0000 BFGS: 215 16:30:12 -807.774820 0.0000 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