element(s): ['Al', 'Cu', 'Fe'] AFLOW prototype label: A7B2C_tP40_128_egi_h_e Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.3157', '2.3350064', '0.13460442', '0.29959726', '0.1649972', '0.27156883', '0.085586491', '0.20627523', '0.41594935', '0.1005673'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Cu', 'Fe'] representative atom coordinates = [[0. 0. 0.13460442] [0.1649972 0.6649972 0.25 ] [0.20627523 0.41594935 0.1005673 ] [0.27156883 0.08558649 0. ] [0. 0. 0.29959726]] spacegroup = 128 cell = [[6.3157, 0, 0], [0, 6.3157, 0], [0, 0, 14.7472]] ========================================= Step Time Energy fmax BFGS: 0 14:05:32 -523.667184 13.2103 BFGS: 1 14:05:32 -526.903177 13.2199 BFGS: 2 14:05:32 -529.580747 13.2508 BFGS: 3 14:05:33 -532.138222 13.2440 BFGS: 4 14:05:33 -534.688255 13.2290 BFGS: 5 14:05:33 -537.246699 13.2074 BFGS: 6 14:05:33 -539.803401 13.1756 BFGS: 7 14:05:33 -542.356604 13.1349 BFGS: 8 14:05:33 -544.906214 13.0867 BFGS: 9 14:05:33 -547.453413 13.0318 BFGS: 10 14:05:34 -549.993865 12.9653 BFGS: 11 14:05:34 -552.528393 12.8944 BFGS: 12 14:05:34 -555.056742 12.8130 BFGS: 13 14:05:34 -557.577225 12.7249 BFGS: 14 14:05:34 -560.090408 12.6312 BFGS: 15 14:05:35 -562.597633 12.5350 BFGS: 16 14:05:35 -565.102040 12.4409 BFGS: 17 14:05:35 -567.603233 12.3430 BFGS: 18 14:05:35 -570.100868 12.2362 BFGS: 19 14:05:36 -572.599430 12.1324 BFGS: 20 14:05:36 -575.100789 12.0334 BFGS: 21 14:05:36 -577.603475 11.9258 BFGS: 22 14:05:37 -580.112545 11.8191 BFGS: 23 14:05:37 -582.628737 11.7176 BFGS: 24 14:05:38 -585.150046 11.6136 BFGS: 25 14:05:38 -587.676653 11.5110 BFGS: 26 14:05:38 -590.206585 11.4173 BFGS: 27 14:05:39 -592.737461 11.3131 BFGS: 28 14:05:39 -595.265072 11.2108 BFGS: 29 14:05:39 -597.786778 11.1108 BFGS: 30 14:05:39 -600.298514 11.0173 BFGS: 31 14:05:40 -602.796759 10.9180 BFGS: 32 14:05:41 -605.275549 10.8190 BFGS: 33 14:05:41 -607.731018 10.7295 BFGS: 34 14:05:42 -610.155801 10.6311 BFGS: 35 14:05:42 -612.546809 10.5359 BFGS: 36 14:05:43 -614.899878 10.4374 BFGS: 37 14:05:43 -617.210097 10.3384 BFGS: 38 14:05:43 -619.473642 10.2385 BFGS: 39 14:05:43 -621.687166 10.1375 BFGS: 40 14:05:44 -623.847379 10.0349 BFGS: 41 14:05:44 -625.951755 9.9305 BFGS: 42 14:05:44 -627.997942 9.8238 BFGS: 43 14:05:44 -629.983722 9.7147 BFGS: 44 14:05:44 -631.908239 9.6047 BFGS: 45 14:05:45 -633.769663 9.4925 BFGS: 46 14:05:45 -635.566325 9.3758 BFGS: 47 14:05:45 -637.297913 9.2538 BFGS: 48 14:05:45 -638.963799 9.1275 BFGS: 49 14:05:46 -640.564125 8.9984 BFGS: 50 14:05:46 -642.100029 8.8684 BFGS: 51 14:05:46 -643.571082 8.7374 BFGS: 52 14:05:46 -644.979032 8.5938 BFGS: 53 14:05:47 -646.323015 8.4481 BFGS: 54 14:05:47 -647.604187 8.2957 BFGS: 55 14:05:47 -648.824888 8.1386 BFGS: 56 14:05:47 -649.986234 7.9758 BFGS: 57 14:05:47 -651.088824 7.8124 BFGS: 58 14:05:48 -652.135396 7.6405 BFGS: 59 14:05:48 -653.125724 7.4653 BFGS: 60 14:05:48 -654.062727 7.2862 BFGS: 61 14:05:48 -654.946633 7.1040 BFGS: 62 14:05:48 -655.780726 6.9159 BFGS: 63 14:05:49 -656.564954 6.7366 BFGS: 64 14:05:49 -657.302020 6.5555 BFGS: 65 14:05:49 -657.992134 6.3599 BFGS: 66 14:05:49 -658.638969 6.1608 BFGS: 67 14:05:50 -659.242852 5.9599 BFGS: 68 14:05:50 -659.806715 5.7593 BFGS: 69 14:05:50 -660.331502 5.5553 BFGS: 70 14:05:51 -660.819678 5.3503 BFGS: 71 14:05:51 -661.272493 5.1449 BFGS: 72 14:05:51 -661.692144 4.9392 BFGS: 73 14:05:51 -662.080058 4.7338 BFGS: 74 14:05:52 -662.438420 4.5299 BFGS: 75 14:05:52 -662.768759 4.3261 BFGS: 76 14:05:52 -663.073072 4.1321 BFGS: 77 14:05:52 -663.352831 3.9326 BFGS: 78 14:05:53 -663.609994 3.7343 BFGS: 79 14:05:53 -663.845838 3.5384 BFGS: 80 14:05:53 -664.062171 3.3452 BFGS: 81 14:05:53 -664.260475 3.1635 BFGS: 82 14:05:54 -664.443009 2.9768 BFGS: 83 14:05:54 -664.610415 2.7936 BFGS: 84 14:05:55 -664.764690 2.6226 BFGS: 85 14:05:55 -664.906614 2.4469 BFGS: 86 14:05:55 -665.037696 2.2793 BFGS: 87 14:05:55 -665.159281 2.1128 BFGS: 88 14:05:56 -665.272317 1.9499 BFGS: 89 14:05:56 -665.377650 1.7912 BFGS: 90 14:05:56 -665.476443 1.6370 BFGS: 91 14:05:56 -665.569262 1.4870 BFGS: 92 14:05:57 -665.657199 1.3415 BFGS: 93 14:05:57 -665.740587 1.2001 BFGS: 94 14:05:57 -665.820386 1.2446 BFGS: 95 14:05:58 -665.896787 1.3315 BFGS: 96 14:05:58 -665.970569 1.4161 BFGS: 97 14:05:59 -666.041876 1.4924 BFGS: 98 14:05:59 -666.111279 1.5656 BFGS: 99 14:05:59 -666.178904 1.6317 BFGS: 100 14:05:59 -666.245134 1.6943 BFGS: 101 14:06:00 -666.310070 1.7506 BFGS: 102 14:06:00 -666.373957 1.8032 BFGS: 103 14:06:00 -666.436869 1.8502 BFGS: 104 14:06:01 -666.498952 1.8936 BFGS: 105 14:06:01 -666.560263 1.9345 BFGS: 106 14:06:02 -666.621165 1.9670 BFGS: 107 14:06:02 -666.681316 1.9978 BFGS: 108 14:06:03 -666.740878 2.0254 BFGS: 109 14:06:03 -666.799954 2.0523 BFGS: 110 14:06:03 -666.858451 2.0734 BFGS: 111 14:06:04 -666.916346 2.0901 BFGS: 112 14:06:04 -666.973612 2.1041 BFGS: 113 14:06:04 -667.030335 2.1131 BFGS: 114 14:06:05 -667.086537 2.1197 BFGS: 115 14:06:05 -667.141818 2.1235 BFGS: 116 14:06:05 -667.196554 2.1260 BFGS: 117 14:06:05 -667.250384 2.1257 BFGS: 118 14:06:06 -667.303464 2.1234 BFGS: 119 14:06:06 -667.355821 2.1201 BFGS: 120 14:06:07 -667.407405 2.1127 BFGS: 121 14:06:07 -667.458235 2.1042 BFGS: 122 14:06:07 -667.508161 2.0919 BFGS: 123 14:06:08 -667.557229 2.0768 BFGS: 124 14:06:08 -667.605513 2.0597 BFGS: 125 14:06:09 -667.652702 2.0416 BFGS: 126 14:06:09 -667.698963 2.0221 BFGS: 127 14:06:09 -667.744348 2.0009 BFGS: 128 14:06:09 -667.788841 1.9810 BFGS: 129 14:06:10 -667.832472 1.9575 BFGS: 130 14:06:10 -667.875303 1.9303 BFGS: 131 14:06:10 -667.917074 1.9042 BFGS: 132 14:06:11 -667.957978 1.8762 BFGS: 133 14:06:11 -667.997764 1.8546 BFGS: 134 14:06:11 -668.036912 1.8320 BFGS: 135 14:06:11 -668.075471 1.8099 BFGS: 136 14:06:11 -668.113441 1.7873 BFGS: 137 14:06:12 -668.151023 1.7649 BFGS: 138 14:06:12 -668.187925 1.7471 BFGS: 139 14:06:12 -668.224476 1.7307 BFGS: 140 14:06:13 -668.260671 1.7117 BFGS: 141 14:06:13 -668.296536 1.6943 BFGS: 142 14:06:13 -668.332105 1.6772 BFGS: 143 14:06:14 -668.367422 1.6619 BFGS: 144 14:06:14 -668.402525 1.6473 BFGS: 145 14:06:15 -668.437683 1.6308 BFGS: 146 14:06:15 -668.473128 1.6193 BFGS: 147 14:06:16 -668.508554 1.6215 BFGS: 148 14:06:16 -668.545128 1.6115 BFGS: 149 14:06:16 -668.582046 1.6051 BFGS: 150 14:06:17 -668.619255 1.5970 BFGS: 151 14:06:17 -668.656584 1.5905 BFGS: 152 14:06:18 -668.694277 1.5845 BFGS: 153 14:06:18 -668.732421 1.5795 BFGS: 154 14:06:19 -668.771204 1.5748 BFGS: 155 14:06:19 -668.810709 1.5709 BFGS: 156 14:06:19 -668.851172 1.5700 BFGS: 157 14:06:20 -668.892925 1.5663 BFGS: 158 14:06:20 -668.936035 1.5645 BFGS: 159 14:06:20 -668.980757 1.5598 BFGS: 160 14:06:21 -669.026892 1.5556 BFGS: 161 14:06:21 -669.074497 1.5547 BFGS: 162 14:06:21 -669.123738 1.5514 BFGS: 163 14:06:21 -669.174429 1.5505 BFGS: 164 14:06:21 -669.226733 1.5475 BFGS: 165 14:06:22 -669.280622 1.5426 BFGS: 166 14:06:22 -669.336261 1.5532 BFGS: 167 14:06:23 -669.393747 1.5684 BFGS: 168 14:06:23 -669.453031 1.5916 BFGS: 169 14:06:23 -669.514462 1.6070 BFGS: 170 14:06:23 -669.577442 1.6240 BFGS: 171 14:06:24 -669.642398 1.6393 BFGS: 172 14:06:24 -669.708813 1.6562 BFGS: 173 14:06:24 -669.777814 1.6680 BFGS: 174 14:06:24 -669.845693 1.6767 BFGS: 175 14:06:25 -669.919673 1.6949 BFGS: 176 14:06:25 -669.984211 1.6925 BFGS: 177 14:06:25 -670.058384 1.7037 BFGS: 178 14:06:25 -670.139658 1.7207 BFGS: 179 14:06:26 -670.221755 1.7329 BFGS: 180 14:06:26 -670.305792 1.7454 BFGS: 181 14:06:26 -670.391616 1.7577 BFGS: 182 14:06:27 -670.479511 1.7692 BFGS: 183 14:06:27 -670.569445 1.7807 BFGS: 184 14:06:27 -670.661272 1.7911 BFGS: 185 14:06:28 -670.754782 1.8014 BFGS: 186 14:06:28 -670.850390 1.8113 BFGS: 187 14:06:28 -670.947700 1.8203 BFGS: 188 14:06:28 -671.047100 1.8287 BFGS: 189 14:06:29 -671.148614 1.8355 BFGS: 190 14:06:29 -671.252305 1.8445 BFGS: 191 14:06:30 -671.357647 1.8522 BFGS: 192 14:06:30 -671.464741 1.8622 BFGS: 193 14:06:31 -671.573864 1.8679 BFGS: 194 14:06:31 -671.684875 1.8737 BFGS: 195 14:06:31 -671.798351 1.8733 BFGS: 196 14:06:32 -671.913843 1.8788 BFGS: 197 14:06:32 -672.031253 1.8839 BFGS: 198 14:06:33 -672.150061 1.8884 BFGS: 199 14:06:33 -672.270375 1.8917 BFGS: 200 14:06:33 -672.392223 1.8957 BFGS: 201 14:06:34 -672.515442 1.9000 BFGS: 202 14:06:34 -672.640117 1.9026 BFGS: 203 14:06:34 -672.766130 1.9062 BFGS: 204 14:06:34 -672.893608 1.9083 BFGS: 205 14:06:35 -673.022101 1.9092 BFGS: 206 14:06:35 -673.151739 1.9113 BFGS: 207 14:06:35 -673.282555 1.9113 BFGS: 208 14:06:35 -673.414493 1.9132 BFGS: 209 14:06:36 -673.547154 1.9118 BFGS: 210 14:06:36 -673.681050 1.9215 BFGS: 211 14:06:36 -673.810341 1.8817 BFGS: 212 14:06:37 -673.944687 1.8741 BFGS: 213 14:06:37 -674.082661 1.8767 BFGS: 214 14:06:37 -674.220693 1.8795 BFGS: 215 14:06:38 -674.358598 1.8808 BFGS: 216 14:06:38 -674.496504 1.8818 BFGS: 217 14:06:38 -674.634497 1.8824 BFGS: 218 14:06:39 -674.772057 1.8821 BFGS: 219 14:06:39 -674.909430 1.8817 BFGS: 220 14:06:39 -675.046195 1.8805 BFGS: 221 14:06:40 -675.182617 1.8788 BFGS: 222 14:06:40 -675.318495 1.8772 BFGS: 223 14:06:40 -675.453929 1.8744 BFGS: 224 14:06:41 -675.588247 1.8706 BFGS: 225 14:06:41 -675.721861 1.8665 BFGS: 226 14:06:42 -675.854267 1.8616 BFGS: 227 14:06:42 -675.985580 1.8573 BFGS: 228 14:06:42 -676.115367 1.8514 BFGS: 229 14:06:42 -676.243883 1.8476 BFGS: 230 14:06:43 -676.370427 1.8378 BFGS: 231 14:06:43 -676.495438 1.8291 BFGS: 232 14:06:43 -676.618152 1.8198 BFGS: 233 14:06:44 -676.738952 1.8101 BFGS: 234 14:06:44 -676.857246 1.7994 BFGS: 235 14:06:45 -676.973137 1.7880 BFGS: 236 14:06:45 -677.086006 1.7756 BFGS: 237 14:06:45 -677.196038 1.7623 BFGS: 238 14:06:46 -677.302632 1.7478 BFGS: 239 14:06:46 -677.405944 1.7425 BFGS: 240 14:06:46 -677.505331 1.7842 BFGS: 241 14:06:46 -677.600846 1.8074 BFGS: 242 14:06:46 -677.692037 1.8444 BFGS: 243 14:06:47 -677.779046 1.8643 BFGS: 244 14:06:47 -677.861370 1.8926 BFGS: 245 14:06:48 -677.938589 1.9033 BFGS: 246 14:06:48 -678.010353 1.9242 BFGS: 247 14:06:48 -678.076493 1.9242 BFGS: 248 14:06:49 -678.136822 1.9305 BFGS: 249 14:06:49 -678.191055 1.9119 BFGS: 250 14:06:49 -678.239113 1.9017 BFGS: 251 14:06:50 -678.281921 1.8505 BFGS: 252 14:06:50 -678.319488 1.8094 BFGS: 253 14:06:50 -678.351719 1.6852 BFGS: 254 14:06:51 -678.385595 1.5878 BFGS: 255 14:06:52 -678.429859 1.2393 BFGS: 256 14:06:52 -678.478648 1.1035 BFGS: 257 14:06:52 -678.504345 0.8584 BFGS: 258 14:06:53 -678.519204 0.8606 BFGS: 259 14:06:54 -678.526763 0.8729 BFGS: 260 14:06:54 -678.532649 0.8574 BFGS: 261 14:06:54 -678.546849 0.7871 BFGS: 262 14:06:55 -678.559679 0.6682 BFGS: 263 14:06:55 -678.567297 0.6018 BFGS: 264 14:06:56 -678.568932 0.6157 BFGS: 265 14:06:56 -678.569484 0.6070 BFGS: 266 14:06:56 -678.569799 0.5964 BFGS: 267 14:06:57 -678.570038 0.5909 BFGS: 268 14:06:57 -678.570353 0.5846 BFGS: 269 14:06:57 -678.570650 0.5813 BFGS: 270 14:06:58 -678.571031 0.5785 BFGS: 271 14:06:58 -678.571582 0.5758 BFGS: 272 14:06:58 -678.572457 0.5540 BFGS: 273 14:06:58 -678.573331 0.5253 BFGS: 274 14:06:59 -678.573784 0.5156 BFGS: 275 14:06:59 -678.573936 0.5072 BFGS: 276 14:06:59 -678.573976 0.5069 BFGS: 277 14:06:59 -678.573990 0.5060 BFGS: 278 14:06:59 -678.574133 0.5037 BFGS: 279 14:07:00 -678.574308 0.5034 BFGS: 280 14:07:00 -678.574975 0.5424 BFGS: 281 14:07:00 -678.576517 0.5976 BFGS: 282 14:07:01 -678.580778 0.6946 BFGS: 283 14:07:01 -678.591790 0.8418 BFGS: 284 14:07:01 -678.619813 1.0672 BFGS: 285 14:07:01 -678.697473 1.4428 BFGS: 286 14:07:02 -678.844583 1.8609 BFGS: 287 14:07:02 -678.978815 2.0512 BFGS: 288 14:07:02 -679.157952 1.6830 BFGS: 289 14:07:02 -679.294448 0.9659 BFGS: 290 14:07:03 -679.357095 0.1312 BFGS: 291 14:07:03 -679.359749 0.0898 BFGS: 292 14:07:03 -679.360464 0.0252 BFGS: 293 14:07:04 -679.360521 0.0175 BFGS: 294 14:07:04 -679.360561 0.0126 BFGS: 295 14:07:04 -679.359270 0.0969 BFGS: 296 14:07:04 -679.360668 0.0150 BFGS: 297 14:07:04 -679.360683 0.0110 BFGS: 298 14:07:05 -679.360695 0.0031 BFGS: 299 14:07:05 -679.360696 0.0019 BFGS: 300 14:07:05 -679.360697 0.0001 BFGS: 301 14:07:06 -679.360697 0.0001 BFGS: 302 14:07:06 -679.360697 0.0000 BFGS: 303 14:07:06 -679.360697 0.0000 BFGS: 304 14:07:07 -679.360697 0.0000 BFGS: 305 14:07:07 -679.360697 0.0000 Minimization converged after 305 steps. Maximum force component: 6.563529835832858e-09 eV/Angstrom Maximum stress component: 3.9930232814288695e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 1.22492417e-01] [5.00000000e-01 5.00000000e-01 3.77507583e-01] [2.93660009e-32 1.33535204e-31 8.77507583e-01] [5.00000000e-01 5.00000000e-01 6.22492417e-01] [1.71302941e-01 6.71302941e-01 2.50000000e-01] [8.28697059e-01 3.28697059e-01 2.50000000e-01] [3.28697059e-01 1.71302941e-01 2.50000000e-01] [6.71302941e-01 8.28697059e-01 2.50000000e-01] [8.28697059e-01 3.28697059e-01 7.50000000e-01] [1.71302941e-01 6.71302941e-01 7.50000000e-01] [6.71302941e-01 8.28697059e-01 7.50000000e-01] [3.28697059e-01 1.71302941e-01 7.50000000e-01] [1.27929973e-01 3.80494197e-01 1.31219172e-01] [8.72070027e-01 6.19505803e-01 1.31219172e-01] [6.19505803e-01 1.27929973e-01 1.31219172e-01] [3.80494197e-01 8.72070027e-01 1.31219172e-01] [3.72070027e-01 8.80494197e-01 3.68780828e-01] [6.27929973e-01 1.19505803e-01 3.68780828e-01] [8.80494197e-01 6.27929973e-01 3.68780828e-01] [1.19505803e-01 3.72070027e-01 3.68780828e-01] [8.72070027e-01 6.19505803e-01 8.68780828e-01] [1.27929973e-01 3.80494197e-01 8.68780828e-01] [3.80494197e-01 8.72070027e-01 8.68780828e-01] [6.19505803e-01 1.27929973e-01 8.68780828e-01] [6.27929973e-01 1.19505803e-01 6.31219172e-01] [3.72070027e-01 8.80494197e-01 6.31219172e-01] [1.19505803e-01 3.72070027e-01 6.31219172e-01] [8.80494197e-01 6.27929973e-01 6.31219172e-01] [3.15865356e-01 1.59947509e-01 9.76960069e-33] [6.84134644e-01 8.40052491e-01 1.95392014e-32] [8.40052491e-01 3.15865356e-01 0.00000000e+00] [1.59947509e-01 6.84134644e-01 1.46544010e-32] [1.84134644e-01 6.59947509e-01 5.00000000e-01] [8.15865356e-01 3.40052491e-01 5.00000000e-01] [6.59947509e-01 8.15865356e-01 5.00000000e-01] [3.40052491e-01 1.84134644e-01 5.00000000e-01] [6.63466938e-33 0.00000000e+00 3.69491738e-01] [5.00000000e-01 5.00000000e-01 1.30508262e-01] [0.00000000e+00 0.00000000e+00 6.30508262e-01] [5.00000000e-01 5.00000000e-01 8.69491738e-01]] cellpar = Cell([[6.645951723746771, 9.245010027405507e-36, 2.700624927395914e-31], [1.1659712215138357e-35, 6.645951723746771, 2.4436361935260984e-16], [2.6533072108008976e-33, 6.019689381513917e-16, 10.093310492034622]]) forces = [[-1.63835359e-31 8.52881161e-26 1.43002864e-09] [-3.75922777e-43 -8.52881161e-26 -1.43002864e-09] [ 3.27670718e-31 -8.52874608e-26 -1.43002864e-09] [ 6.55341437e-31 8.52874710e-26 1.43002864e-09] [ 3.51472285e-09 3.51472285e-09 1.29232115e-25] [-3.51472285e-09 -3.51472285e-09 -1.29228134e-25] [-3.51472285e-09 3.51472285e-09 1.29232115e-25] [ 3.51472285e-09 -3.51472285e-09 -1.29232115e-25] [-3.51472285e-09 -3.51472285e-09 -1.29228134e-25] [ 3.51472285e-09 3.51472285e-09 1.29227138e-25] [ 3.51472285e-09 -3.51472285e-09 -1.29232115e-25] [-3.51472285e-09 3.51472285e-09 1.29236096e-25] [ 7.91679291e-10 1.74555986e-09 -1.00263304e-09] [-7.91679291e-10 -1.74555986e-09 -1.00263304e-09] [-1.74555986e-09 7.91679291e-10 -1.00263304e-09] [ 1.74555986e-09 -7.91679291e-10 -1.00263304e-09] [-7.91679291e-10 1.74555986e-09 1.00263304e-09] [ 7.91679291e-10 -1.74555986e-09 1.00263304e-09] [ 1.74555986e-09 7.91679291e-10 1.00263304e-09] [-1.74555986e-09 -7.91679291e-10 1.00263304e-09] [-7.91679291e-10 -1.74555986e-09 1.00263304e-09] [ 7.91679291e-10 1.74555986e-09 1.00263304e-09] [ 1.74555986e-09 -7.91679291e-10 1.00263304e-09] [-1.74555986e-09 7.91679291e-10 1.00263304e-09] [ 7.91679291e-10 -1.74555986e-09 -1.00263304e-09] [-7.91679291e-10 1.74555986e-09 -1.00263304e-09] [-1.74555986e-09 -7.91679291e-10 -1.00263304e-09] [ 1.74555986e-09 7.91679291e-10 -1.00263304e-09] [ 6.56352984e-09 -4.34846998e-09 -1.59889981e-25] [-6.56352984e-09 4.34846998e-09 1.59889981e-25] [ 4.34846998e-09 6.56352984e-09 2.41331076e-25] [-4.34846998e-09 -6.56352984e-09 -2.41331076e-25] [-6.56352984e-09 -4.34846998e-09 -1.59887990e-25] [ 6.56352984e-09 4.34846998e-09 1.59887990e-25] [-4.34846998e-09 6.56352984e-09 2.41333066e-25] [ 4.34846998e-09 -6.56352984e-09 -2.41333066e-25] [-6.55341437e-31 -7.65942667e-26 -1.28426845e-09] [ 3.37605659e-43 7.65942667e-26 1.28426845e-09] [ 6.55341437e-31 7.65942667e-26 1.28426845e-09] [ 1.31068287e-30 -7.65942667e-26 -1.28426845e-09]] stress = [3.99302328e-11 3.99302328e-11 2.81826338e-11 1.61478828e-27 6.59111621e-45 7.35320001e-61] energy per atom = -16.984017416508106 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0