element(s): ['Mg', 'Sn'] AFLOW prototype label: A9B5_hR28_146_6b_4a2b Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.346083', '1.0095915', '0.35183049', '0.61209688', '0.11238031', '0.84986209', '0.91790387', '0.32505836', '0.0044670409', '0.072800302', '0.6812043', '0.99387127', '0.66620774', '0.5958848', '0.97124911', '0.32129492', '0.39558636', '0.020367536', '0.6527856', '0.74380218', '0.33673348', '0.34242458', '0.25611418', '0.65141272', '0.91093472', '0.58389237', '0.24925698', '0.081782045', '0.40933063', '0.74846514'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn'] representative atom coordinates = [[0.50209411 0.41134272 0.41580976] [0.49017501 0.58875402 0.58262529] [0.92176052 0.77319811 0.74444722] [0.07554532 0.22538207 0.24574961] [0.07501185 0.24104027 0.57777375] [0.92577409 0.76523777 0.41665049] [0. 0. 0.35183049] [0. 0. 0.61209688] [0. 0. 0.11238031] [0. 0. 0.84986209] [0.32957336 0.33210438 0.58136136] [0.66858944 0.66472747 0.4131926 ]] spacegroup = 146 cell = [[13.3461, 0, 0], [-6.67305, 11.558061641447, 0], [0, 0, 13.4741]] ========================================= Step Time Energy fmax BFGS: 0 04:29:07 -144.086293 2.7933 BFGS: 1 04:29:08 -144.450415 2.7919 BFGS: 2 04:29:08 -144.927926 2.7887 BFGS: 3 04:29:09 -145.430043 2.7828 BFGS: 4 04:29:09 -145.957041 2.7725 BFGS: 5 04:29:10 -146.505999 2.7568 BFGS: 6 04:29:11 -147.069056 2.7341 BFGS: 7 04:29:11 -147.628703 2.7031 BFGS: 8 04:29:12 -148.167410 2.6633 BFGS: 9 04:29:12 -148.668754 2.6157 BFGS: 10 04:29:13 -149.123464 2.5630 BFGS: 11 04:29:14 -149.532609 2.5093 BFGS: 12 04:29:14 -149.905281 2.4580 BFGS: 13 04:29:15 -150.253191 2.4113 BFGS: 14 04:29:15 -150.586417 2.3700 BFGS: 15 04:29:16 -150.911990 2.3340 BFGS: 16 04:29:17 -151.234234 2.3306 BFGS: 17 04:29:17 -151.555622 2.3320 BFGS: 18 04:29:18 -151.877465 2.3331 BFGS: 19 04:29:19 -152.200389 2.3342 BFGS: 20 04:29:19 -152.524709 2.3354 BFGS: 21 04:29:20 -152.850505 2.3363 BFGS: 22 04:29:21 -153.177785 2.3374 BFGS: 23 04:29:21 -153.506442 2.3382 BFGS: 24 04:29:22 -153.836397 2.3390 BFGS: 25 04:29:22 -154.167548 2.3397 BFGS: 26 04:29:23 -154.499793 2.3404 BFGS: 27 04:29:23 -154.833041 2.3410 BFGS: 28 04:29:24 -155.167199 2.3415 BFGS: 29 04:29:25 -155.502169 2.3419 BFGS: 30 04:29:25 -155.837885 2.3423 BFGS: 31 04:29:26 -156.174279 2.3429 BFGS: 32 04:29:27 -156.511348 2.3431 BFGS: 33 04:29:27 -156.848931 2.3433 BFGS: 34 04:29:28 -157.186997 2.3433 BFGS: 35 04:29:29 -157.525496 2.3433 BFGS: 36 04:29:29 -157.864383 2.3431 BFGS: 37 04:29:30 -158.203626 2.3431 BFGS: 38 04:29:31 -158.543188 2.3428 BFGS: 39 04:29:31 -158.883017 2.3636 BFGS: 40 04:29:32 -159.223096 2.3972 BFGS: 41 04:29:33 -159.563379 2.4297 BFGS: 42 04:29:33 -159.903857 2.4611 BFGS: 43 04:29:34 -160.244492 2.4916 BFGS: 44 04:29:35 -160.585281 2.5213 BFGS: 45 04:29:35 -160.926195 2.5501 BFGS: 46 04:29:36 -161.267212 2.5781 BFGS: 47 04:29:36 -161.608344 2.6055 BFGS: 48 04:29:37 -161.949564 2.6324 BFGS: 49 04:29:38 -162.290862 2.6586 BFGS: 50 04:29:38 -162.632215 2.6843 BFGS: 51 04:29:39 -162.973590 2.7095 BFGS: 52 04:29:40 -163.314985 2.7343 BFGS: 53 04:29:40 -163.656399 2.7586 BFGS: 54 04:29:41 -163.997833 2.7825 BFGS: 55 04:29:42 -164.339271 2.8060 BFGS: 56 04:29:43 -164.680698 2.8293 BFGS: 57 04:29:43 -165.022099 2.8522 BFGS: 58 04:29:44 -165.363465 2.8747 BFGS: 59 04:29:45 -165.704792 2.8969 BFGS: 60 04:29:46 -166.046071 2.9189 BFGS: 61 04:29:46 -166.387303 2.9406 BFGS: 62 04:29:47 -166.728522 2.9620 BFGS: 63 04:29:48 -167.069669 2.9832 BFGS: 64 04:29:49 -167.410745 3.0041 BFGS: 65 04:29:49 -167.751748 3.0253 BFGS: 66 04:29:50 -168.092661 3.0456 BFGS: 67 04:29:51 -168.433507 3.0662 BFGS: 68 04:29:51 -168.774259 3.0864 BFGS: 69 04:29:52 -169.114905 3.1062 BFGS: 70 04:29:53 -169.455436 3.1259 BFGS: 71 04:29:54 -169.795839 3.1453 BFGS: 72 04:29:54 -170.136105 3.1644 BFGS: 73 04:29:55 -170.476227 3.1834 BFGS: 74 04:29:56 -170.816195 3.2021 BFGS: 75 04:29:56 -171.156000 3.2206 BFGS: 76 04:29:57 -171.495634 3.2389 BFGS: 77 04:29:58 -171.835091 3.2569 BFGS: 78 04:29:58 -172.174358 3.2748 BFGS: 79 04:29:59 -172.513443 3.2924 BFGS: 80 04:30:00 -172.852411 3.3114 BFGS: 81 04:30:00 -173.191217 3.3285 BFGS: 82 04:30:01 -173.529790 3.3454 BFGS: 83 04:30:02 -173.868122 3.3622 BFGS: 84 04:30:03 -174.206218 3.3792 BFGS: 85 04:30:03 -174.544071 3.3965 BFGS: 86 04:30:04 -174.881651 3.4158 BFGS: 87 04:30:05 -175.218945 3.4348 BFGS: 88 04:30:05 -175.555953 3.4535 BFGS: 89 04:30:06 -175.892650 3.4718 BFGS: 90 04:30:07 -176.229063 3.4899 BFGS: 91 04:30:08 -176.565167 3.5079 BFGS: 92 04:30:08 -176.900923 3.5255 BFGS: 93 04:30:09 -177.236317 3.5425 BFGS: 94 04:30:10 -177.571344 3.5592 BFGS: 95 04:30:11 -177.905973 3.5755 BFGS: 96 04:30:12 -178.240190 3.5915 BFGS: 97 04:30:12 -178.573977 3.6071 BFGS: 98 04:30:13 -178.907328 3.6223 BFGS: 99 04:30:14 -179.240229 3.6377 BFGS: 100 04:30:14 -179.572655 3.6521 BFGS: 101 04:30:15 -179.904601 3.6663 BFGS: 102 04:30:16 -180.236066 3.6797 BFGS: 103 04:30:16 -180.567038 3.6931 BFGS: 104 04:30:17 -180.897471 3.7061 BFGS: 105 04:30:18 -181.227346 3.7187 BFGS: 106 04:30:19 -181.556657 3.7310 BFGS: 107 04:30:19 -181.885378 3.7429 BFGS: 108 04:30:20 -182.213506 3.7543 BFGS: 109 04:30:21 -182.540995 3.7657 BFGS: 110 04:30:21 -182.867842 3.7759 BFGS: 111 04:30:22 -183.193996 3.7862 BFGS: 112 04:30:23 -183.519464 3.7971 BFGS: 113 04:30:23 -183.844230 3.8062 BFGS: 114 04:30:24 -184.168256 3.8151 BFGS: 115 04:30:25 -184.491525 3.8237 BFGS: 116 04:30:25 -184.814003 3.8319 BFGS: 117 04:30:26 -185.135675 3.8396 BFGS: 118 04:30:27 -185.456525 3.8468 BFGS: 119 04:30:28 -185.776532 3.8537 BFGS: 120 04:30:28 -186.095660 3.8607 BFGS: 121 04:30:29 -186.413887 3.8669 BFGS: 122 04:30:30 -186.731264 3.8724 BFGS: 123 04:30:30 -187.047694 3.8749 BFGS: 124 04:30:31 -187.363103 3.8784 BFGS: 125 04:30:32 -187.677544 3.8830 BFGS: 126 04:30:33 -187.990968 3.8869 BFGS: 127 04:30:34 -188.303391 3.8904 BFGS: 128 04:30:34 -188.614760 3.8930 BFGS: 129 04:30:35 -188.925042 3.8946 BFGS: 130 04:30:36 -189.234183 3.8962 BFGS: 131 04:30:37 -189.542158 3.8976 BFGS: 132 04:30:37 -189.849011 3.8986 BFGS: 133 04:30:38 -190.154629 3.8988 BFGS: 134 04:30:39 -190.459026 3.8987 BFGS: 135 04:30:40 -190.762137 3.8985 BFGS: 136 04:30:40 -191.063980 3.8973 BFGS: 137 04:30:41 -191.364498 3.8959 BFGS: 138 04:30:42 -191.663687 3.8943 BFGS: 139 04:30:43 -191.961529 3.8919 BFGS: 140 04:30:43 -192.258003 3.8890 BFGS: 141 04:30:44 -192.553129 3.8855 BFGS: 142 04:30:45 -192.846735 3.8820 BFGS: 143 04:30:46 -193.138894 3.8778 BFGS: 144 04:30:46 -193.429554 3.8729 BFGS: 145 04:30:47 -193.718688 3.8675 BFGS: 146 04:30:48 -194.006279 3.8616 BFGS: 147 04:30:49 -194.292328 3.8551 BFGS: 148 04:30:50 -194.576755 3.8480 BFGS: 149 04:30:51 -194.859565 3.8405 BFGS: 150 04:30:52 -195.140718 3.8326 BFGS: 151 04:30:53 -195.420225 3.8242 BFGS: 152 04:30:54 -195.698026 3.8153 BFGS: 153 04:30:55 -195.974104 3.8059 BFGS: 154 04:30:56 -196.248447 3.7960 BFGS: 155 04:30:56 -196.521058 3.7884 BFGS: 156 04:30:57 -196.791898 3.7773 BFGS: 157 04:30:58 -197.060951 3.7658 BFGS: 158 04:30:59 -197.328216 3.7539 BFGS: 159 04:30:59 -197.593672 3.7415 BFGS: 160 04:31:00 -197.857300 3.7287 BFGS: 161 04:31:01 -198.119101 3.7154 BFGS: 162 04:31:02 -198.379060 3.7017 BFGS: 163 04:31:02 -198.637182 3.6875 BFGS: 164 04:31:03 -198.893480 3.6728 BFGS: 165 04:31:04 -199.147966 3.6578 BFGS: 166 04:31:05 -199.400659 3.6423 BFGS: 167 04:31:06 -199.651542 3.6266 BFGS: 168 04:31:06 -199.900673 3.6104 BFGS: 169 04:31:07 -200.148066 3.5937 BFGS: 170 04:31:08 -200.393779 3.5767 BFGS: 171 04:31:08 -200.637885 3.5595 BFGS: 172 04:31:09 -200.880375 3.5419 BFGS: 173 04:31:10 -201.121333 3.5239 BFGS: 174 04:31:11 -201.360794 3.5057 BFGS: 175 04:31:12 -201.598835 3.4873 BFGS: 176 04:31:12 -201.835587 3.4685 BFGS: 177 04:31:13 -202.071051 3.4494 BFGS: 178 04:31:14 -202.305330 3.4302 BFGS: 179 04:31:15 -202.538487 3.4108 BFGS: 180 04:31:16 -202.770621 3.3912 BFGS: 181 04:31:16 -203.001836 3.3715 BFGS: 182 04:31:17 -203.232271 3.3516 BFGS: 183 04:31:18 -203.462003 3.3316 BFGS: 184 04:31:19 -203.691147 3.3115 BFGS: 185 04:31:20 -203.919781 3.2916 BFGS: 186 04:31:20 -204.148049 3.2687 BFGS: 187 04:31:21 -204.375975 3.2488 BFGS: 188 04:31:22 -204.603755 3.2287 BFGS: 189 04:31:22 -204.831489 3.2084 BFGS: 190 04:31:23 -205.059280 3.1882 BFGS: 191 04:31:24 -205.287261 3.1678 BFGS: 192 04:31:25 -205.515529 3.1476 BFGS: 193 04:31:26 -205.744205 3.1271 BFGS: 194 04:31:26 -205.973389 3.1069 BFGS: 195 04:31:27 -206.203180 3.0865 BFGS: 196 04:31:28 -206.433671 3.0662 BFGS: 197 04:31:29 -206.664954 3.0459 BFGS: 198 04:31:30 -206.897090 3.0256 BFGS: 199 04:31:31 -207.130135 3.0052 BFGS: 200 04:31:31 -207.364157 2.9849 BFGS: 201 04:31:32 -207.599161 2.9650 BFGS: 202 04:31:33 -207.835147 2.9449 BFGS: 203 04:31:34 -208.072161 2.9238 BFGS: 204 04:31:35 -208.310027 2.9034 BFGS: 205 04:31:36 -208.548726 2.8829 BFGS: 206 04:31:37 -208.788180 2.8622 BFGS: 207 04:31:37 -209.028293 2.8413 BFGS: 208 04:31:38 -209.268988 2.8203 BFGS: 209 04:31:39 -209.509068 2.7992 BFGS: 210 04:31:40 -209.748042 2.7776 BFGS: 211 04:31:41 -209.985360 2.7555 BFGS: 212 04:31:41 -210.220573 2.7327 BFGS: 213 04:31:42 -210.453007 2.7090 BFGS: 214 04:31:43 -210.682019 2.6848 BFGS: 215 04:31:44 -210.907020 2.6599 BFGS: 216 04:31:45 -211.127484 2.6341 BFGS: 217 04:31:46 -211.342931 2.6074 BFGS: 218 04:31:46 -211.552945 2.5803 BFGS: 219 04:31:47 -211.757224 2.5524 BFGS: 220 04:31:48 -211.955582 2.5238 BFGS: 221 04:31:49 -212.147960 2.4945 BFGS: 222 04:31:50 -212.334515 2.4647 BFGS: 223 04:31:50 -212.515456 2.4364 BFGS: 224 04:31:51 -212.691101 2.4054 BFGS: 225 04:31:52 -212.862136 2.3740 BFGS: 226 04:31:53 -213.028962 2.3425 BFGS: 227 04:31:54 -213.192558 2.3105 BFGS: 228 04:31:54 -213.353592 2.2781 BFGS: 229 04:31:55 -213.512483 2.2453 BFGS: 230 04:31:56 -213.669989 2.2122 BFGS: 231 04:31:57 -213.826497 2.1788 BFGS: 232 04:31:58 -213.982488 2.1451 BFGS: 233 04:31:59 -214.138199 2.1109 BFGS: 234 04:32:00 -214.293914 2.0762 BFGS: 235 04:32:01 -214.450032 2.0410 BFGS: 236 04:32:01 -214.606869 2.0053 BFGS: 237 04:32:02 -214.764351 1.9686 BFGS: 238 04:32:03 -214.923065 1.9312 BFGS: 239 04:32:04 -215.083490 1.8929 BFGS: 240 04:32:05 -215.244881 1.8537 BFGS: 241 04:32:05 -215.408462 1.8136 BFGS: 242 04:32:06 -215.574200 1.7718 BFGS: 243 04:32:07 -215.742868 1.7286 BFGS: 244 04:32:08 -215.914529 1.6839 BFGS: 245 04:32:09 -216.089787 1.6379 BFGS: 246 04:32:09 -216.268844 1.5898 BFGS: 247 04:32:10 -216.452084 1.5400 BFGS: 248 04:32:11 -216.638456 1.4881 BFGS: 249 04:32:12 -216.829498 1.4344 BFGS: 250 04:32:13 -217.025114 1.3790 BFGS: 251 04:32:14 -217.225343 1.3216 BFGS: 252 04:32:15 -217.428894 1.2624 BFGS: 253 04:32:15 -217.636810 1.2014 BFGS: 254 04:32:16 -217.848523 1.1387 BFGS: 255 04:32:17 -218.064401 1.0771 BFGS: 256 04:32:18 -218.284187 1.1082 BFGS: 257 04:32:19 -218.507832 1.1382 BFGS: 258 04:32:20 -218.734230 1.1690 BFGS: 259 04:32:21 -218.964107 1.1987 BFGS: 260 04:32:22 -219.196867 1.2287 BFGS: 261 04:32:22 -219.432376 1.2581 BFGS: 262 04:32:23 -219.670156 1.2887 BFGS: 263 04:32:24 -219.910821 1.3191 BFGS: 264 04:32:25 -220.154129 1.3494 BFGS: 265 04:32:26 -220.399500 1.3801 BFGS: 266 04:32:27 -220.647377 1.4101 BFGS: 267 04:32:28 -220.897369 1.4411 BFGS: 268 04:32:29 -221.149368 1.4715 BFGS: 269 04:32:30 -221.403199 1.5022 BFGS: 270 04:32:30 -221.658633 1.5337 BFGS: 271 04:32:31 -221.915933 1.5649 BFGS: 272 04:32:32 -222.174783 1.5971 BFGS: 273 04:32:33 -222.435334 1.6296 BFGS: 274 04:32:34 -222.697420 1.6626 BFGS: 275 04:32:35 -222.961014 1.6955 BFGS: 276 04:32:36 -223.225879 1.7291 BFGS: 277 04:32:36 -223.491937 1.7633 BFGS: 278 04:32:37 -223.759215 1.7972 BFGS: 279 04:32:38 -224.027528 1.8318 BFGS: 280 04:32:39 -224.296681 1.8671 BFGS: 281 04:32:40 -224.566576 1.9028 BFGS: 282 04:32:41 -224.837484 1.9365 BFGS: 283 04:32:41 -225.107671 1.9741 BFGS: 284 04:32:42 -225.379400 2.0108 BFGS: 285 04:32:43 -225.651858 2.0504 BFGS: 286 04:32:44 -225.925464 2.0924 BFGS: 287 04:32:45 -226.200244 2.1341 BFGS: 288 04:32:46 -226.476161 2.1761 BFGS: 289 04:32:47 -226.753289 2.2178 BFGS: 290 04:32:47 -227.031654 2.2579 BFGS: 291 04:32:48 -227.310735 2.3213 BFGS: 292 04:32:49 -227.591018 2.3913 BFGS: 293 04:32:50 -227.872340 2.4619 BFGS: 294 04:32:51 -228.154778 2.5350 BFGS: 295 04:32:52 -228.438202 2.6103 BFGS: 296 04:32:53 -228.722659 2.6879 BFGS: 297 04:32:54 -229.008132 2.7677 BFGS: 298 04:32:55 -229.294484 2.8495 BFGS: 299 04:32:55 -229.581860 2.9336 BFGS: 300 04:32:56 -229.869894 3.0198 BFGS: 301 04:32:57 -230.158963 3.1076 BFGS: 302 04:32:58 -230.448956 3.1980 BFGS: 303 04:32:59 -230.739712 3.2904 BFGS: 304 04:33:00 -231.031448 3.3847 BFGS: 305 04:33:01 -231.324184 3.4809 BFGS: 306 04:33:01 -231.618045 3.5791 BFGS: 307 04:33:02 -231.912975 3.6789 BFGS: 308 04:33:03 -232.209242 3.7804 BFGS: 309 04:33:04 -232.506946 3.8834 BFGS: 310 04:33:05 -232.806326 3.9884 BFGS: 311 04:33:06 -233.107426 4.0934 BFGS: 312 04:33:07 -233.410414 4.2001 BFGS: 313 04:33:08 -233.715720 4.3079 BFGS: 314 04:33:09 -234.023679 4.4167 BFGS: 315 04:33:10 -234.334431 4.5263 BFGS: 316 04:33:11 -234.648379 4.6367 BFGS: 317 04:33:12 -234.965790 4.7602 BFGS: 318 04:33:13 -235.286829 4.9280 BFGS: 319 04:33:14 -235.612175 5.1001 BFGS: 320 04:33:15 -235.942160 5.2763 BFGS: 321 04:33:16 -236.277161 5.4568 BFGS: 322 04:33:17 -236.617590 5.6409 BFGS: 323 04:33:18 -236.963780 5.8290 BFGS: 324 04:33:19 -237.316257 6.0210 BFGS: 325 04:33:19 -237.675282 6.2167 BFGS: 326 04:33:20 -238.041216 6.4160 BFGS: 327 04:33:21 -238.414161 6.6187 BFGS: 328 04:33:22 -238.794895 6.8228 BFGS: 329 04:33:23 -239.183210 7.0325 BFGS: 330 04:33:24 -239.579713 7.2451 BFGS: 331 04:33:25 -239.984528 7.4606 BFGS: 332 04:33:26 -240.397551 7.6788 BFGS: 333 04:33:27 -240.818830 7.8996 BFGS: 334 04:33:28 -241.248196 8.1227 BFGS: 335 04:33:29 -241.685320 8.3478 BFGS: 336 04:33:30 -242.129842 8.5747 BFGS: 337 04:33:31 -242.581450 8.8031 BFGS: 338 04:33:32 -243.039757 9.0328 BFGS: 339 04:33:33 -243.504391 9.2634 BFGS: 340 04:33:34 -243.975018 9.4944 BFGS: 341 04:33:35 -244.451532 9.7257 BFGS: 342 04:33:36 -244.933938 9.9567 BFGS: 343 04:33:37 -245.422761 10.1869 BFGS: 344 04:33:38 -245.918815 10.4159 BFGS: 345 04:33:38 -246.423372 10.6431 BFGS: 346 04:33:39 -246.938193 10.8681 BFGS: 347 04:33:40 -247.465552 11.0903 BFGS: 348 04:33:41 -248.008019 11.3090 BFGS: 349 04:33:42 -248.568591 11.5237 BFGS: 350 04:33:43 -249.150758 11.7330 BFGS: 351 04:33:44 -249.758123 11.9373 BFGS: 352 04:33:45 -250.393690 12.1346 BFGS: 353 04:33:46 -251.062786 12.3245 BFGS: 354 04:33:47 -251.768973 12.5049 BFGS: 355 04:33:48 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06:00:29 -298.864732 0.0030 BFGS: 9709 06:00:30 -298.864732 0.0030 BFGS: 9710 06:00:30 -298.864732 0.0030 BFGS: 9711 06:00:31 -298.864732 0.0030 BFGS: 9712 06:00:31 -298.864732 0.0030 BFGS: 9713 06:00:31 -298.864732 0.0030 BFGS: 9714 06:00:32 -298.864732 0.0030 BFGS: 9715 06:00:32 -298.864732 0.0030 BFGS: 9716 06:00:33 -298.864732 0.0030 BFGS: 9717 06:00:33 -298.864732 0.0030 BFGS: 9718 06:00:33 -298.864732 0.0030 BFGS: 9719 06:00:34 -298.864732 0.0030 BFGS: 9720 06:00:34 -298.864732 0.0030 BFGS: 9721 06:00:34 -298.864732 0.0030 BFGS: 9722 06:00:35 -298.864732 0.0030 BFGS: 9723 06:00:35 -298.864732 0.0030 BFGS: 9724 06:00:35 -298.864732 0.0030 BFGS: 9725 06:00:36 -298.864732 0.0030 BFGS: 9726 06:00:36 -298.864732 0.0030 BFGS: 9727 06:00:36 -298.864732 0.0030 BFGS: 9728 06:00:37 -298.864732 0.0030 BFGS: 9729 06:00:37 -298.864732 0.0030 BFGS: 9730 06:00:38 -298.864732 0.0030 BFGS: 9731 06:00:38 -298.864732 0.0030 BFGS: 9732 06:00:38 -298.864732 0.0030 BFGS: 9733 06:00:39 -298.864732 0.0030 BFGS: 9734 06:00:39 -298.864732 0.0030 BFGS: 9735 06:00:40 -298.864732 0.0030 BFGS: 9736 06:00:40 -298.864732 0.0030 BFGS: 9737 06:00:41 -298.864732 0.0030 BFGS: 9738 06:00:41 -298.864732 0.0030 BFGS: 9739 06:00:42 -298.864732 0.0030 BFGS: 9740 06:00:42 -298.864732 0.0030 BFGS: 9741 06:00:42 -298.864732 0.0030 BFGS: 9742 06:00:43 -298.864732 0.0030 BFGS: 9743 06:00:43 -298.864732 0.0030 BFGS: 9744 06:00:44 -298.864732 0.0030 BFGS: 9745 06:00:44 -298.864732 0.0030 BFGS: 9746 06:00:45 -298.864732 0.0030 BFGS: 9747 06:00:45 -298.864732 0.0030 BFGS: 9748 06:00:46 -298.864732 0.0030 BFGS: 9749 06:00:46 -298.864732 0.0030 BFGS: 9750 06:00:46 -298.864732 0.0030 BFGS: 9751 06:00:47 -298.864732 0.0030 BFGS: 9752 06:00:47 -298.864732 0.0030 BFGS: 9753 06:00:48 -298.864732 0.0030 BFGS: 9754 06:00:48 -298.864732 0.0030 BFGS: 9755 06:00:49 -298.864732 0.0030 BFGS: 9756 06:00:49 -298.864732 0.0030 BFGS: 9757 06:00:50 -298.864732 0.0030 BFGS: 9758 06:00:50 -298.864732 0.0030 BFGS: 9759 06:00:51 -298.864732 0.0030 BFGS: 9760 06:00:51 -298.864732 0.0030 BFGS: 9761 06:00:51 -298.864732 0.0030 BFGS: 9762 06:00:52 -298.864732 0.0030 BFGS: 9763 06:00:52 -298.864732 0.0030 BFGS: 9764 06:00:53 -298.864732 0.0030 BFGS: 9765 06:00:53 -298.864732 0.0030 BFGS: 9766 06:00:54 -298.864732 0.0030 BFGS: 9767 06:00:54 -298.864732 0.0030 BFGS: 9768 06:00:55 -298.864732 0.0030 BFGS: 9769 06:00:55 -298.864732 0.0030 BFGS: 9770 06:00:55 -298.864732 0.0030 BFGS: 9771 06:00:56 -298.864732 0.0030 BFGS: 9772 06:00:56 -298.864732 0.0030 BFGS: 9773 06:00:57 -298.864732 0.0030 BFGS: 9774 06:00:57 -298.864732 0.0030 BFGS: 9775 06:00:58 -298.864732 0.0030 BFGS: 9776 06:00:58 -298.864732 0.0030 BFGS: 9777 06:00:59 -298.864732 0.0030 BFGS: 9778 06:00:59 -298.864732 0.0030 BFGS: 9779 06:00:59 -298.864732 0.0030 BFGS: 9780 06:01:00 -298.864732 0.0030 BFGS: 9781 06:01:00 -298.864732 0.0030 BFGS: 9782 06:01:01 -298.864732 0.0030 BFGS: 9783 06:01:01 -298.864732 0.0030 BFGS: 9784 06:01:02 -298.864732 0.0030 BFGS: 9785 06:01:02 -298.864732 0.0030 BFGS: 9786 06:01:03 -298.864732 0.0030 BFGS: 9787 06:01:03 -298.864732 0.0030 BFGS: 9788 06:01:03 -298.864732 0.0030 BFGS: 9789 06:01:04 -298.864732 0.0030 BFGS: 9790 06:01:04 -298.864732 0.0030 BFGS: 9791 06:01:05 -298.864732 0.0030 BFGS: 9792 06:01:05 -298.864732 0.0030 BFGS: 9793 06:01:06 -298.864732 0.0030 BFGS: 9794 06:01:06 -298.864732 0.0030 BFGS: 9795 06:01:07 -298.864732 0.0030 BFGS: 9796 06:01:07 -298.864732 0.0030 BFGS: 9797 06:01:07 -298.864732 0.0030 BFGS: 9798 06:01:08 -298.864732 0.0030 BFGS: 9799 06:01:08 -298.864732 0.0030 BFGS: 9800 06:01:09 -298.864732 0.0030 BFGS: 9801 06:01:09 -298.864732 0.0030 BFGS: 9802 06:01:10 -298.864732 0.0030 BFGS: 9803 06:01:10 -298.864732 0.0030 BFGS: 9804 06:01:11 -298.864732 0.0030 BFGS: 9805 06:01:11 -298.864732 0.0030 BFGS: 9806 06:01:11 -298.864732 0.0030 BFGS: 9807 06:01:12 -298.864732 0.0030 BFGS: 9808 06:01:12 -298.864732 0.0030 BFGS: 9809 06:01:13 -298.864732 0.0030 BFGS: 9810 06:01:13 -298.864732 0.0030 BFGS: 9811 06:01:14 -298.864732 0.0030 BFGS: 9812 06:01:14 -298.864732 0.0030 BFGS: 9813 06:01:15 -298.864732 0.0030 BFGS: 9814 06:01:15 -298.864732 0.0030 BFGS: 9815 06:01:16 -298.864732 0.0030 BFGS: 9816 06:01:16 -298.864732 0.0030 BFGS: 9817 06:01:16 -298.864732 0.0030 BFGS: 9818 06:01:17 -298.864732 0.0030 BFGS: 9819 06:01:17 -298.864732 0.0030 BFGS: 9820 06:01:18 -298.864732 0.0030 BFGS: 9821 06:01:18 -298.864732 0.0030 BFGS: 9822 06:01:19 -298.864732 0.0030 BFGS: 9823 06:01:19 -298.864732 0.0030 BFGS: 9824 06:01:20 -298.864732 0.0030 BFGS: 9825 06:01:20 -298.864732 0.0030 BFGS: 9826 06:01:20 -298.864732 0.0030 BFGS: 9827 06:01:21 -298.864732 0.0030 BFGS: 9828 06:01:21 -298.864732 0.0030 BFGS: 9829 06:01:22 -298.864732 0.0030 BFGS: 9830 06:01:22 -298.864732 0.0030 BFGS: 9831 06:01:23 -298.864732 0.0030 BFGS: 9832 06:01:23 -298.864732 0.0030 BFGS: 9833 06:01:24 -298.864732 0.0030 BFGS: 9834 06:01:24 -298.864732 0.0030 BFGS: 9835 06:01:24 -298.864732 0.0030 BFGS: 9836 06:01:25 -298.864732 0.0030 BFGS: 9837 06:01:25 -298.864732 0.0030 BFGS: 9838 06:01:26 -298.864732 0.0030 BFGS: 9839 06:01:26 -298.864732 0.0030 BFGS: 9840 06:01:27 -298.864732 0.0030 BFGS: 9841 06:01:27 -298.864732 0.0030 BFGS: 9842 06:01:28 -298.864732 0.0030 BFGS: 9843 06:01:28 -298.864732 0.0030 BFGS: 9844 06:01:28 -298.864732 0.0030 BFGS: 9845 06:01:29 -298.864732 0.0030 BFGS: 9846 06:01:29 -298.864732 0.0030 BFGS: 9847 06:01:30 -298.864732 0.0030 BFGS: 9848 06:01:30 -298.864732 0.0030 BFGS: 9849 06:01:31 -298.864732 0.0030 BFGS: 9850 06:01:31 -298.864732 0.0030 BFGS: 9851 06:01:32 -298.864732 0.0030 BFGS: 9852 06:01:32 -298.864732 0.0030 BFGS: 9853 06:01:32 -298.864732 0.0030 BFGS: 9854 06:01:33 -298.864732 0.0030 BFGS: 9855 06:01:33 -298.864732 0.0030 BFGS: 9856 06:01:34 -298.864732 0.0030 BFGS: 9857 06:01:34 -298.864732 0.0030 BFGS: 9858 06:01:35 -298.864732 0.0030 BFGS: 9859 06:01:35 -298.864732 0.0030 BFGS: 9860 06:01:36 -298.864732 0.0030 BFGS: 9861 06:01:36 -298.864732 0.0030 BFGS: 9862 06:01:37 -298.864732 0.0030 BFGS: 9863 06:01:37 -298.864732 0.0030 BFGS: 9864 06:01:37 -298.864732 0.0030 BFGS: 9865 06:01:38 -298.864732 0.0030 BFGS: 9866 06:01:38 -298.864732 0.0030 BFGS: 9867 06:01:39 -298.864732 0.0030 BFGS: 9868 06:01:39 -298.864732 0.0030 BFGS: 9869 06:01:40 -298.864732 0.0030 BFGS: 9870 06:01:40 -298.864732 0.0030 BFGS: 9871 06:01:41 -298.864732 0.0030 BFGS: 9872 06:01:41 -298.864732 0.0030 BFGS: 9873 06:01:41 -298.864732 0.0030 BFGS: 9874 06:01:42 -298.864732 0.0030 BFGS: 9875 06:01:42 -298.864732 0.0030 BFGS: 9876 06:01:43 -298.864732 0.0030 BFGS: 9877 06:01:43 -298.864732 0.0030 BFGS: 9878 06:01:44 -298.864732 0.0030 BFGS: 9879 06:01:44 -298.864732 0.0030 BFGS: 9880 06:01:44 -298.864732 0.0030 BFGS: 9881 06:01:45 -298.864732 0.0030 BFGS: 9882 06:01:45 -298.864732 0.0030 BFGS: 9883 06:01:46 -298.864732 0.0030 BFGS: 9884 06:01:46 -298.864732 0.0030 BFGS: 9885 06:01:47 -298.864732 0.0030 BFGS: 9886 06:01:47 -298.864732 0.0030 BFGS: 9887 06:01:48 -298.864732 0.0030 BFGS: 9888 06:01:48 -298.864732 0.0030 BFGS: 9889 06:01:49 -298.864732 0.0030 BFGS: 9890 06:01:49 -298.864732 0.0030 BFGS: 9891 06:01:49 -298.864732 0.0030 BFGS: 9892 06:01:50 -298.864732 0.0030 BFGS: 9893 06:01:50 -298.864732 0.0030 BFGS: 9894 06:01:51 -298.864732 0.0030 BFGS: 9895 06:01:51 -298.864732 0.0030 BFGS: 9896 06:01:52 -298.864732 0.0030 BFGS: 9897 06:01:52 -298.864732 0.0030 BFGS: 9898 06:01:53 -298.864732 0.0030 BFGS: 9899 06:01:53 -298.864732 0.0030 BFGS: 9900 06:01:53 -298.864732 0.0030 BFGS: 9901 06:01:54 -298.864732 0.0030 BFGS: 9902 06:01:54 -298.864732 0.0030 BFGS: 9903 06:01:55 -298.864732 0.0030 BFGS: 9904 06:01:55 -298.864732 0.0030 BFGS: 9905 06:01:56 -298.864732 0.0030 BFGS: 9906 06:01:56 -298.864732 0.0030 BFGS: 9907 06:01:57 -298.864732 0.0030 BFGS: 9908 06:01:57 -298.864732 0.0030 BFGS: 9909 06:01:57 -298.864732 0.0030 BFGS: 9910 06:01:58 -298.864732 0.0030 BFGS: 9911 06:01:58 -298.864732 0.0030 BFGS: 9912 06:01:59 -298.864732 0.0030 BFGS: 9913 06:01:59 -298.864732 0.0030 BFGS: 9914 06:02:00 -298.864732 0.0030 BFGS: 9915 06:02:00 -298.864732 0.0030 BFGS: 9916 06:02:01 -298.864732 0.0030 BFGS: 9917 06:02:01 -298.864732 0.0030 BFGS: 9918 06:02:01 -298.864732 0.0030 BFGS: 9919 06:02:02 -298.864732 0.0030 BFGS: 9920 06:02:02 -298.864732 0.0030 BFGS: 9921 06:02:03 -298.864732 0.0030 BFGS: 9922 06:02:03 -298.864732 0.0030 BFGS: 9923 06:02:04 -298.864732 0.0030 BFGS: 9924 06:02:04 -298.864732 0.0030 BFGS: 9925 06:02:05 -298.864732 0.0030 BFGS: 9926 06:02:05 -298.864732 0.0030 BFGS: 9927 06:02:05 -298.864732 0.0030 BFGS: 9928 06:02:06 -298.864732 0.0030 BFGS: 9929 06:02:06 -298.864732 0.0030 BFGS: 9930 06:02:07 -298.864732 0.0030 BFGS: 9931 06:02:07 -298.864732 0.0030 BFGS: 9932 06:02:08 -298.864732 0.0030 BFGS: 9933 06:02:08 -298.864732 0.0030 BFGS: 9934 06:02:08 -298.864732 0.0030 BFGS: 9935 06:02:09 -298.864732 0.0030 BFGS: 9936 06:02:09 -298.864732 0.0030 BFGS: 9937 06:02:10 -298.864732 0.0030 BFGS: 9938 06:02:10 -298.864732 0.0030 BFGS: 9939 06:02:11 -298.864732 0.0030 BFGS: 9940 06:02:11 -298.864732 0.0030 BFGS: 9941 06:02:12 -298.864732 0.0030 BFGS: 9942 06:02:12 -298.864732 0.0030 BFGS: 9943 06:02:12 -298.864732 0.0030 BFGS: 9944 06:02:13 -298.864732 0.0030 BFGS: 9945 06:02:13 -298.864732 0.0030 BFGS: 9946 06:02:14 -298.864732 0.0030 BFGS: 9947 06:02:14 -298.864732 0.0030 BFGS: 9948 06:02:15 -298.864732 0.0030 BFGS: 9949 06:02:15 -298.864732 0.0030 BFGS: 9950 06:02:16 -298.864732 0.0030 BFGS: 9951 06:02:16 -298.864732 0.0030 BFGS: 9952 06:02:16 -298.864732 0.0030 BFGS: 9953 06:02:17 -298.864732 0.0030 BFGS: 9954 06:02:17 -298.864732 0.0030 BFGS: 9955 06:02:18 -298.864732 0.0030 BFGS: 9956 06:02:18 -298.864732 0.0030 BFGS: 9957 06:02:19 -298.864732 0.0030 BFGS: 9958 06:02:19 -298.864732 0.0030 BFGS: 9959 06:02:19 -298.864732 0.0030 BFGS: 9960 06:02:20 -298.864732 0.0030 BFGS: 9961 06:02:20 -298.864732 0.0030 BFGS: 9962 06:02:21 -298.864732 0.0030 BFGS: 9963 06:02:21 -298.864732 0.0030 BFGS: 9964 06:02:22 -298.864732 0.0030 BFGS: 9965 06:02:22 -298.864732 0.0030 BFGS: 9966 06:02:22 -298.864732 0.0030 BFGS: 9967 06:02:23 -298.864732 0.0030 BFGS: 9968 06:02:23 -298.864732 0.0030 BFGS: 9969 06:02:24 -298.864732 0.0030 BFGS: 9970 06:02:24 -298.864732 0.0030 BFGS: 9971 06:02:25 -298.864732 0.0030 BFGS: 9972 06:02:25 -298.864732 0.0030 BFGS: 9973 06:02:26 -298.864732 0.0030 BFGS: 9974 06:02:26 -298.864732 0.0030 BFGS: 9975 06:02:27 -298.864732 0.0030 BFGS: 9976 06:02:27 -298.864732 0.0030 BFGS: 9977 06:02:27 -298.864732 0.0030 BFGS: 9978 06:02:28 -298.864732 0.0030 BFGS: 9979 06:02:28 -298.864732 0.0030 BFGS: 9980 06:02:29 -298.864732 0.0030 BFGS: 9981 06:02:29 -298.864732 0.0030 BFGS: 9982 06:02:30 -298.864732 0.0030 BFGS: 9983 06:02:30 -298.864732 0.0030 BFGS: 9984 06:02:30 -298.864732 0.0030 BFGS: 9985 06:02:31 -298.864732 0.0030 BFGS: 9986 06:02:31 -298.864732 0.0030 BFGS: 9987 06:02:31 -298.864732 0.0030 BFGS: 9988 06:02:32 -298.864732 0.0030 BFGS: 9989 06:02:32 -298.864732 0.0030 BFGS: 9990 06:02:33 -298.864732 0.0030 BFGS: 9991 06:02:33 -298.864732 0.0030 BFGS: 9992 06:02:33 -298.864732 0.0030 BFGS: 9993 06:02:34 -298.864732 0.0030 BFGS: 9994 06:02:34 -298.864732 0.0030 BFGS: 9995 06:02:35 -298.864732 0.0030 BFGS: 9996 06:02:35 -298.864732 0.0030 BFGS: 9997 06:02:35 -298.864732 0.0030 BFGS: 9998 06:02:36 -298.864732 0.0030 BFGS: 9999 06:02:36 -298.864732 0.0030 BFGS: 10000 06:02:37 -298.864732 0.0030 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.003760673788227579 eV/Angstrom Maximum stress component: 9.147484496612793e-06 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn'] basis = [[4.88414299e-01 3.97268357e-01 2.97498322e-01] [6.02731643e-01 9.11459419e-02 2.97498322e-01] [9.08854058e-01 5.11585701e-01 2.97498322e-01] [1.55080966e-01 7.30601691e-01 6.30831655e-01] [2.69398309e-01 4.24479275e-01 6.30831655e-01] [5.75520725e-01 8.44919034e-01 6.30831655e-01] [8.21747633e-01 6.39350240e-02 9.64164988e-01] [9.36064976e-01 7.57812609e-01 9.64164988e-01] [2.42187391e-01 1.78252367e-01 9.64164988e-01] [5.11590565e-01 6.02734466e-01 6.92439520e-01] [3.97265534e-01 9.08856100e-01 6.92439520e-01] [9.11439003e-02 4.88409435e-01 6.92439520e-01] [1.78257232e-01 9.36067799e-01 2.57728536e-02] [6.39322011e-02 2.42189433e-01 2.57728536e-02] [7.57810567e-01 8.21742768e-01 2.57728536e-02] [8.44923899e-01 2.69401132e-01 3.59106187e-01] [7.30598868e-01 5.75522766e-01 3.59106187e-01] [4.24477234e-01 1.55076101e-01 3.59106187e-01] [9.49256462e-01 7.38253221e-01 7.19471647e-01] [2.61746779e-01 2.11003242e-01 7.19471647e-01] [7.88996758e-01 5.07435377e-02 7.19471647e-01] [6.15923129e-01 7.15865541e-02 5.28049799e-02] [9.28413446e-01 5.44336575e-01 5.28049799e-02] [4.55663425e-01 3.84076871e-01 5.28049799e-02] [2.82589796e-01 4.04919887e-01 3.86138313e-01] [5.95080113e-01 8.77669908e-01 3.86138313e-01] [1.22330092e-01 7.17410204e-01 3.86138313e-01] [5.07544381e-02 2.61752305e-01 2.70450770e-01] [7.38247695e-01 7.89002133e-01 2.70450770e-01] [2.10997867e-01 9.49245562e-01 2.70450770e-01] [7.17421105e-01 5.95085638e-01 6.03784104e-01] [4.04914362e-01 1.22335466e-01 6.03784104e-01] [8.77664534e-01 2.82578895e-01 6.03784104e-01] [3.84087771e-01 9.28418972e-01 9.37117437e-01] [7.15810282e-02 4.55668800e-01 9.37117437e-01] [5.44331200e-01 6.15912229e-01 9.37117437e-01] [6.29548779e-02 2.39167919e-01 5.10916462e-01] [7.60832081e-01 8.23786959e-01 5.10916462e-01] [1.76213041e-01 9.37045122e-01 5.10916462e-01] [7.29621545e-01 5.72501253e-01 8.44249795e-01] [4.27498747e-01 1.57120292e-01 8.44249795e-01] [8.42879708e-01 2.70378455e-01 8.44249795e-01] [3.96288211e-01 9.05834586e-01 1.77583128e-01] [9.41654140e-02 4.90453625e-01 1.77583128e-01] [5.09546375e-01 6.03711789e-01 1.77583128e-01] [9.37045726e-01 7.60824412e-01 4.79007550e-01] [2.39175588e-01 1.76221314e-01 4.79007550e-01] [8.23778686e-01 6.29542742e-02 4.79007550e-01] [6.03712392e-01 9.41577448e-02 8.12340883e-01] [9.05842255e-01 5.09554648e-01 8.12340883e-01] [4.90445352e-01 3.96287608e-01 8.12340883e-01] [2.70379059e-01 4.27491078e-01 1.45674216e-01] [5.72508922e-01 8.42887981e-01 1.45674216e-01] [1.57112019e-01 7.29620941e-01 1.45674216e-01] [6.14020260e-17 1.00000000e+00 3.67028875e-01] [6.66666667e-01 3.33333333e-01 7.00362208e-01] [3.33333333e-01 6.66666667e-01 3.36955414e-02] [6.14020260e-17 1.00000000e+00 6.22899850e-01] [6.66666667e-01 3.33333333e-01 9.56233183e-01] [3.33333333e-01 6.66666667e-01 2.89566517e-01] [6.14020260e-17 1.00000000e+00 1.18298468e-01] [6.66666667e-01 3.33333333e-01 4.51631801e-01] [3.33333333e-01 6.66666667e-01 7.84965135e-01] [6.14020260e-17 1.00000000e+00 8.71629181e-01] [6.66666667e-01 3.33333333e-01 2.04962515e-01] [3.33333333e-01 6.66666667e-01 5.38295848e-01] [4.75050087e-01 3.81790815e-01 5.58478543e-01] [6.18209185e-01 9.32592720e-02 5.58478543e-01] [9.06740728e-01 5.24949913e-01 5.58478543e-01] [1.41716754e-01 7.15124149e-01 8.91811876e-01] [2.84875851e-01 4.26592605e-01 8.91811876e-01] [5.73407395e-01 8.58283246e-01 8.91811876e-01] [8.08383421e-01 4.84574820e-02 2.25145210e-01] [9.51542518e-01 7.59925939e-01 2.25145210e-01] [2.40074061e-01 1.91616579e-01 2.25145210e-01] [5.24956717e-01 6.18221651e-01 4.31450538e-01] [3.81778349e-01 9.06735066e-01 4.31450538e-01] [9.32649340e-02 4.75043283e-01 4.31450538e-01] [1.91623384e-01 9.51554985e-01 7.64783871e-01] [4.84450154e-02 2.40068399e-01 7.64783871e-01] [7.59931601e-01 8.08376616e-01 7.64783871e-01] [8.58290051e-01 2.84888318e-01 9.81172046e-02] [7.15111682e-01 5.73401733e-01 9.81172046e-02] [4.26598267e-01 1.41709949e-01 9.81172046e-02]] cellpar = Cell([[11.222017247904555, 3.0713262578950333e-07, 8.525962678092912e-39], [-5.611008889936936, 9.718551864826193, -3.506431147542756e-37], [9.760228449770836e-39, -9.046982476235992e-37, 10.654879585651457]]) forces = [[-5.46223989e-04 7.87778031e-05 -4.40448467e-04] [ 2.04888416e-04 -5.12432752e-04 -4.40448467e-04] [ 3.41335573e-04 4.33654949e-04 -4.40448467e-04] [-5.46223989e-04 7.87778031e-05 -4.40448467e-04] [ 2.04888416e-04 -5.12432752e-04 -4.40448467e-04] [ 3.41335573e-04 4.33654949e-04 -4.40448467e-04] [-5.46223989e-04 7.87778031e-05 -4.40448467e-04] [ 2.04888416e-04 -5.12432752e-04 -4.40448467e-04] [ 3.41335573e-04 4.33654949e-04 -4.40448467e-04] [ 4.78235024e-04 -3.69852388e-04 -7.60193660e-04] [ 8.11840521e-05 5.99089874e-04 -7.60193660e-04] [-5.59419076e-04 -2.29237485e-04 -7.60193660e-04] [ 4.78235024e-04 -3.69852388e-04 -7.60193660e-04] [ 8.11840521e-05 5.99089874e-04 -7.60193660e-04] [-5.59419076e-04 -2.29237485e-04 -7.60193660e-04] [ 4.78235024e-04 -3.69852388e-04 -7.60193660e-04] [ 8.11840521e-05 5.99089874e-04 -7.60193660e-04] [-5.59419076e-04 -2.29237485e-04 -7.60193660e-04] [ 7.12507867e-04 2.40468157e-04 8.24254594e-04] [-5.64505466e-04 4.96815834e-04 8.24254594e-04] [-1.48002401e-04 -7.37283991e-04 8.24254594e-04] [ 7.12507867e-04 2.40468157e-04 8.24254594e-04] [-5.64505466e-04 4.96815834e-04 8.24254594e-04] [-1.48002401e-04 -7.37283991e-04 8.24254594e-04] [ 7.12507867e-04 2.40468157e-04 8.24254594e-04] [-5.64505466e-04 4.96815834e-04 8.24254594e-04] [-1.48002401e-04 -7.37283991e-04 8.24254594e-04] [-1.00944386e-03 -3.46527189e-04 -1.54660140e-04] [ 8.04823278e-04 -7.00940430e-04 -1.54660140e-04] [ 2.04620580e-04 1.04746762e-03 -1.54660140e-04] [-1.00944386e-03 -3.46527189e-04 -1.54660140e-04] [ 8.04823278e-04 -7.00940430e-04 -1.54660140e-04] [ 2.04620580e-04 1.04746762e-03 -1.54660140e-04] [-1.00944386e-03 -3.46527189e-04 -1.54660140e-04] [ 8.04823278e-04 -7.00940430e-04 -1.54660140e-04] [ 2.04620580e-04 1.04746762e-03 -1.54660140e-04] [-2.69610782e-04 3.31650627e-04 4.59013363e-04] [-1.52412477e-04 -3.99315100e-04 4.59013363e-04] [ 4.22023259e-04 6.76644731e-05 4.59013363e-04] [-2.69610782e-04 3.31650627e-04 4.59013363e-04] [-1.52412477e-04 -3.99315100e-04 4.59013363e-04] [ 4.22023259e-04 6.76644731e-05 4.59013363e-04] [-2.69610782e-04 3.31650627e-04 4.59013363e-04] [-1.52412477e-04 -3.99315100e-04 4.59013363e-04] [ 4.22023259e-04 6.76644731e-05 4.59013363e-04] [-1.46983306e-04 6.88541987e-05 -7.75553886e-05] [ 1.38621676e-05 -1.61718376e-04 -7.75553886e-05] [ 1.33121138e-04 9.28641773e-05 -7.75553886e-05] [-1.46983306e-04 6.88541987e-05 -7.75553886e-05] [ 1.38621676e-05 -1.61718376e-04 -7.75553886e-05] [ 1.33121138e-04 9.28641773e-05 -7.75553886e-05] [-1.46983306e-04 6.88541987e-05 -7.75553886e-05] [ 1.38621676e-05 -1.61718376e-04 -7.75553886e-05] [ 1.33121138e-04 9.28641773e-05 -7.75553886e-05] [-2.51807605e-28 4.36143538e-28 -3.76067379e-03] [-2.51807605e-28 4.36143538e-28 -3.76067379e-03] [-2.51807605e-28 4.36143538e-28 -3.76067379e-03] [ 2.51807605e-28 -4.36143538e-28 3.29210391e-03] [ 6.29519012e-29 -1.09035884e-28 3.29210391e-03] [ 1.25903802e-28 -2.18071769e-28 3.29210391e-03] [ 3.13997239e-42 -2.91051335e-40 3.42779146e-03] [ 3.13997239e-42 -2.91051335e-40 3.42779146e-03] [-6.29519012e-29 1.09035884e-28 3.42779146e-03] [-1.84281072e-42 1.70814406e-40 -2.01172814e-03] [-1.84281072e-42 1.70814406e-40 -2.01172814e-03] [ 2.51807605e-28 -4.36143538e-28 -2.01172814e-03] [ 2.08062164e-04 -7.92783774e-04 2.32547693e-04] [ 5.82539805e-04 5.76579007e-04 2.32547693e-04] [-7.90601970e-04 2.16204767e-04 2.32547693e-04] [ 2.08062164e-04 -7.92783774e-04 2.32547693e-04] [ 5.82539805e-04 5.76579007e-04 2.32547693e-04] [-7.90601970e-04 2.16204767e-04 2.32547693e-04] [ 2.08062164e-04 -7.92783774e-04 2.32547693e-04] [ 5.82539805e-04 5.76579007e-04 2.32547693e-04] [-7.90601970e-04 2.16204767e-04 2.32547693e-04] [-2.76318212e-04 -5.98380787e-05 -3.98789140e-04] [ 1.89980402e-04 -2.09379552e-04 -3.98789140e-04] [ 8.63378096e-05 2.69217630e-04 -3.98789140e-04] [-2.76318212e-04 -5.98380787e-05 -3.98789140e-04] [ 1.89980402e-04 -2.09379552e-04 -3.98789140e-04] [ 8.63378096e-05 2.69217630e-04 -3.98789140e-04] [-2.76318212e-04 -5.98380787e-05 -3.98789140e-04] [ 1.89980402e-04 -2.09379552e-04 -3.98789140e-04] [ 8.63378096e-05 2.69217630e-04 -3.98789140e-04]] stress = [-4.06789897e-06 -4.06789897e-06 9.14748450e-06 -1.69067698e-42 -5.82179202e-43 -1.48377041e-22] energy per atom = -3.5579134723173773 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A9B5_hR28_146_6b_4a2b, while relaxed is A9B5_hR28_148_3f_2cf. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.