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 13:22:35 -144.086293 2.7933 BFGS: 1 13:22:35 -144.450415 2.7919 BFGS: 2 13:22:35 -144.927926 2.7887 BFGS: 3 13:22:35 -145.430043 2.7828 BFGS: 4 13:22:36 -145.957041 2.7725 BFGS: 5 13:22:36 -146.505999 2.7568 BFGS: 6 13:22:36 -147.069056 2.7341 BFGS: 7 13:22:37 -147.628703 2.7031 BFGS: 8 13:22:37 -148.167410 2.6633 BFGS: 9 13:22:37 -148.668754 2.6157 BFGS: 10 13:22:38 -149.123464 2.5630 BFGS: 11 13:22:38 -149.532609 2.5093 BFGS: 12 13:22:38 -149.905281 2.4580 BFGS: 13 13:22:39 -150.253191 2.4113 BFGS: 14 13:22:39 -150.586417 2.3700 BFGS: 15 13:22:39 -150.911990 2.3340 BFGS: 16 13:22:40 -151.234234 2.3306 BFGS: 17 13:22:40 -151.555622 2.3320 BFGS: 18 13:22:40 -151.877465 2.3331 BFGS: 19 13:22:40 -152.200389 2.3342 BFGS: 20 13:22:41 -152.524709 2.3354 BFGS: 21 13:22:41 -152.850505 2.3363 BFGS: 22 13:22:41 -153.177785 2.3374 BFGS: 23 13:22:41 -153.506442 2.3382 BFGS: 24 13:22:41 -153.836397 2.3390 BFGS: 25 13:22:42 -154.167548 2.3397 BFGS: 26 13:22:42 -154.499793 2.3404 BFGS: 27 13:22:42 -154.833041 2.3410 BFGS: 28 13:22:43 -155.167199 2.3415 BFGS: 29 13:22:43 -155.502169 2.3419 BFGS: 30 13:22:43 -155.837885 2.3423 BFGS: 31 13:22:44 -156.174279 2.3429 BFGS: 32 13:22:44 -156.511348 2.3431 BFGS: 33 13:22:45 -156.848931 2.3433 BFGS: 34 13:22:45 -157.186997 2.3433 BFGS: 35 13:22:45 -157.525496 2.3433 BFGS: 36 13:22:45 -157.864383 2.3431 BFGS: 37 13:22:46 -158.203626 2.3431 BFGS: 38 13:22:46 -158.543188 2.3428 BFGS: 39 13:22:46 -158.883017 2.3636 BFGS: 40 13:22:46 -159.223096 2.3972 BFGS: 41 13:22:46 -159.563379 2.4297 BFGS: 42 13:22:47 -159.903857 2.4611 BFGS: 43 13:22:47 -160.244492 2.4916 BFGS: 44 13:22:47 -160.585281 2.5213 BFGS: 45 13:22:47 -160.926195 2.5501 BFGS: 46 13:22:47 -161.267212 2.5781 BFGS: 47 13:22:48 -161.608344 2.6055 BFGS: 48 13:22:48 -161.949564 2.6324 BFGS: 49 13:22:48 -162.290862 2.6586 BFGS: 50 13:22:48 -162.632215 2.6843 BFGS: 51 13:22:48 -162.973590 2.7095 BFGS: 52 13:22:49 -163.314985 2.7343 BFGS: 53 13:22:49 -163.656399 2.7586 BFGS: 54 13:22:49 -163.997833 2.7825 BFGS: 55 13:22:49 -164.339271 2.8060 BFGS: 56 13:22:50 -164.680698 2.8293 BFGS: 57 13:22:50 -165.022099 2.8522 BFGS: 58 13:22:51 -165.363465 2.8747 BFGS: 59 13:22:51 -165.704792 2.8969 BFGS: 60 13:22:51 -166.046071 2.9189 BFGS: 61 13:22:51 -166.387303 2.9406 BFGS: 62 13:22:51 -166.728522 2.9620 BFGS: 63 13:22:51 -167.069669 2.9832 BFGS: 64 13:22:51 -167.410745 3.0041 BFGS: 65 13:22:51 -167.751748 3.0253 BFGS: 66 13:22:52 -168.092661 3.0456 BFGS: 67 13:22:52 -168.433507 3.0662 BFGS: 68 13:22:52 -168.774259 3.0864 BFGS: 69 13:22:52 -169.114905 3.1062 BFGS: 70 13:22:52 -169.455436 3.1259 BFGS: 71 13:22:53 -169.795839 3.1453 BFGS: 72 13:22:53 -170.136105 3.1644 BFGS: 73 13:22:53 -170.476227 3.1834 BFGS: 74 13:22:54 -170.816195 3.2021 BFGS: 75 13:22:54 -171.156000 3.2206 BFGS: 76 13:22:55 -171.495634 3.2389 BFGS: 77 13:22:55 -171.835091 3.2569 BFGS: 78 13:22:56 -172.174358 3.2748 BFGS: 79 13:22:56 -172.513443 3.2924 BFGS: 80 13:22:56 -172.852411 3.3114 BFGS: 81 13:22:57 -173.191217 3.3285 BFGS: 82 13:22:57 -173.529790 3.3454 BFGS: 83 13:22:57 -173.868122 3.3622 BFGS: 84 13:22:57 -174.206218 3.3792 BFGS: 85 13:22:57 -174.544071 3.3965 BFGS: 86 13:22:58 -174.881651 3.4158 BFGS: 87 13:22:58 -175.218945 3.4348 BFGS: 88 13:22:58 -175.555953 3.4535 BFGS: 89 13:22:59 -175.892650 3.4718 BFGS: 90 13:22:59 -176.229063 3.4899 BFGS: 91 13:22:59 -176.565167 3.5079 BFGS: 92 13:22:59 -176.900923 3.5255 BFGS: 93 13:23:00 -177.236317 3.5425 BFGS: 94 13:23:00 -177.571344 3.5592 BFGS: 95 13:23:00 -177.905973 3.5755 BFGS: 96 13:23:01 -178.240190 3.5915 BFGS: 97 13:23:01 -178.573977 3.6071 BFGS: 98 13:23:01 -178.907328 3.6223 BFGS: 99 13:23:01 -179.240229 3.6377 BFGS: 100 13:23:02 -179.572655 3.6521 BFGS: 101 13:23:02 -179.904601 3.6663 BFGS: 102 13:23:02 -180.236066 3.6797 BFGS: 103 13:23:03 -180.567038 3.6931 BFGS: 104 13:23:03 -180.897471 3.7061 BFGS: 105 13:23:03 -181.227346 3.7187 BFGS: 106 13:23:04 -181.556657 3.7310 BFGS: 107 13:23:04 -181.885378 3.7429 BFGS: 108 13:23:04 -182.213506 3.7543 BFGS: 109 13:23:05 -182.540995 3.7657 BFGS: 110 13:23:05 -182.867842 3.7759 BFGS: 111 13:23:05 -183.193996 3.7862 BFGS: 112 13:23:06 -183.519464 3.7971 BFGS: 113 13:23:06 -183.844230 3.8062 BFGS: 114 13:23:06 -184.168256 3.8151 BFGS: 115 13:23:06 -184.491525 3.8237 BFGS: 116 13:23:07 -184.814003 3.8319 BFGS: 117 13:23:07 -185.135675 3.8396 BFGS: 118 13:23:07 -185.456525 3.8468 BFGS: 119 13:23:07 -185.776532 3.8537 BFGS: 120 13:23:07 -186.095660 3.8607 BFGS: 121 13:23:08 -186.413887 3.8669 BFGS: 122 13:23:08 -186.731264 3.8724 BFGS: 123 13:23:08 -187.047694 3.8749 BFGS: 124 13:23:08 -187.363103 3.8784 BFGS: 125 13:23:09 -187.677544 3.8830 BFGS: 126 13:23:09 -187.990968 3.8869 BFGS: 127 13:23:09 -188.303391 3.8904 BFGS: 128 13:23:10 -188.614760 3.8930 BFGS: 129 13:23:10 -188.925042 3.8946 BFGS: 130 13:23:10 -189.234183 3.8962 BFGS: 131 13:23:10 -189.542158 3.8976 BFGS: 132 13:23:11 -189.849011 3.8986 BFGS: 133 13:23:11 -190.154629 3.8988 BFGS: 134 13:23:11 -190.459026 3.8987 BFGS: 135 13:23:12 -190.762137 3.8985 BFGS: 136 13:23:12 -191.063980 3.8973 BFGS: 137 13:23:12 -191.364498 3.8959 BFGS: 138 13:23:12 -191.663687 3.8943 BFGS: 139 13:23:13 -191.961529 3.8919 BFGS: 140 13:23:13 -192.258003 3.8890 BFGS: 141 13:23:13 -192.553129 3.8855 BFGS: 142 13:23:13 -192.846735 3.8820 BFGS: 143 13:23:13 -193.138894 3.8778 BFGS: 144 13:23:14 -193.429554 3.8729 BFGS: 145 13:23:14 -193.718688 3.8675 BFGS: 146 13:23:14 -194.006279 3.8616 BFGS: 147 13:23:14 -194.292328 3.8551 BFGS: 148 13:23:15 -194.576755 3.8480 BFGS: 149 13:23:15 -194.859565 3.8405 BFGS: 150 13:23:15 -195.140718 3.8326 BFGS: 151 13:23:16 -195.420225 3.8242 BFGS: 152 13:23:16 -195.698026 3.8153 BFGS: 153 13:23:16 -195.974104 3.8059 BFGS: 154 13:23:16 -196.248447 3.7960 BFGS: 155 13:23:17 -196.521058 3.7884 BFGS: 156 13:23:17 -196.791898 3.7773 BFGS: 157 13:23:17 -197.060951 3.7658 BFGS: 158 13:23:18 -197.328216 3.7539 BFGS: 159 13:23:18 -197.593672 3.7415 BFGS: 160 13:23:19 -197.857300 3.7287 BFGS: 161 13:23:19 -198.119101 3.7154 BFGS: 162 13:23:19 -198.379060 3.7017 BFGS: 163 13:23:19 -198.637182 3.6875 BFGS: 164 13:23:20 -198.893480 3.6728 BFGS: 165 13:23:20 -199.147966 3.6578 BFGS: 166 13:23:20 -199.400659 3.6423 BFGS: 167 13:23:21 -199.651542 3.6266 BFGS: 168 13:23:21 -199.900673 3.6104 BFGS: 169 13:23:21 -200.148066 3.5937 BFGS: 170 13:23:22 -200.393779 3.5767 BFGS: 171 13:23:22 -200.637885 3.5595 BFGS: 172 13:23:22 -200.880375 3.5419 BFGS: 173 13:23:23 -201.121333 3.5239 BFGS: 174 13:23:23 -201.360794 3.5057 BFGS: 175 13:23:23 -201.598835 3.4873 BFGS: 176 13:23:23 -201.835587 3.4685 BFGS: 177 13:23:24 -202.071051 3.4494 BFGS: 178 13:23:24 -202.305330 3.4302 BFGS: 179 13:23:24 -202.538487 3.4108 BFGS: 180 13:23:24 -202.770621 3.3912 BFGS: 181 13:23:25 -203.001836 3.3715 BFGS: 182 13:23:25 -203.232271 3.3516 BFGS: 183 13:23:25 -203.462003 3.3316 BFGS: 184 13:23:25 -203.691147 3.3115 BFGS: 185 13:23:26 -203.919781 3.2916 BFGS: 186 13:23:26 -204.148049 3.2687 BFGS: 187 13:23:26 -204.375975 3.2488 BFGS: 188 13:23:26 -204.603755 3.2287 BFGS: 189 13:23:27 -204.831489 3.2084 BFGS: 190 13:23:27 -205.059280 3.1882 BFGS: 191 13:23:27 -205.287261 3.1678 BFGS: 192 13:23:28 -205.515529 3.1476 BFGS: 193 13:23:28 -205.744205 3.1271 BFGS: 194 13:23:28 -205.973389 3.1069 BFGS: 195 13:23:29 -206.203180 3.0865 BFGS: 196 13:23:29 -206.433671 3.0662 BFGS: 197 13:23:29 -206.664954 3.0459 BFGS: 198 13:23:30 -206.897090 3.0256 BFGS: 199 13:23:30 -207.130135 3.0052 BFGS: 200 13:23:30 -207.364157 2.9849 BFGS: 201 13:23:30 -207.599161 2.9650 BFGS: 202 13:23:31 -207.835147 2.9449 BFGS: 203 13:23:31 -208.072161 2.9238 BFGS: 204 13:23:31 -208.310027 2.9034 BFGS: 205 13:23:32 -208.548726 2.8829 BFGS: 206 13:23:32 -208.788180 2.8622 BFGS: 207 13:23:32 -209.028293 2.8413 BFGS: 208 13:23:32 -209.268988 2.8203 BFGS: 209 13:23:33 -209.509068 2.7992 BFGS: 210 13:23:33 -209.748042 2.7776 BFGS: 211 13:23:33 -209.985360 2.7555 BFGS: 212 13:23:34 -210.220573 2.7327 BFGS: 213 13:23:34 -210.453007 2.7090 BFGS: 214 13:23:34 -210.682019 2.6848 BFGS: 215 13:23:35 -210.907020 2.6599 BFGS: 216 13:23:35 -211.127484 2.6341 BFGS: 217 13:23:35 -211.342931 2.6074 BFGS: 218 13:23:35 -211.552945 2.5803 BFGS: 219 13:23:35 -211.757224 2.5524 BFGS: 220 13:23:35 -211.955582 2.5238 BFGS: 221 13:23:35 -212.147960 2.4945 BFGS: 222 13:23:36 -212.334515 2.4647 BFGS: 223 13:23:36 -212.515456 2.4364 BFGS: 224 13:23:36 -212.691101 2.4054 BFGS: 225 13:23:36 -212.862136 2.3740 BFGS: 226 13:23:37 -213.028962 2.3425 BFGS: 227 13:23:37 -213.192558 2.3105 BFGS: 228 13:23:37 -213.353592 2.2781 BFGS: 229 13:23:37 -213.512483 2.2453 BFGS: 230 13:23:37 -213.669989 2.2122 BFGS: 231 13:23:38 -213.826497 2.1788 BFGS: 232 13:23:38 -213.982488 2.1451 BFGS: 233 13:23:38 -214.138199 2.1109 BFGS: 234 13:23:39 -214.293914 2.0762 BFGS: 235 13:23:39 -214.450032 2.0410 BFGS: 236 13:23:39 -214.606869 2.0053 BFGS: 237 13:23:39 -214.764351 1.9686 BFGS: 238 13:23:40 -214.923065 1.9312 BFGS: 239 13:23:40 -215.083490 1.8929 BFGS: 240 13:23:40 -215.244881 1.8537 BFGS: 241 13:23:40 -215.408462 1.8136 BFGS: 242 13:23:41 -215.574200 1.7718 BFGS: 243 13:23:41 -215.742868 1.7286 BFGS: 244 13:23:41 -215.914529 1.6839 BFGS: 245 13:23:42 -216.089787 1.6379 BFGS: 246 13:23:42 -216.268844 1.5898 BFGS: 247 13:23:42 -216.452084 1.5400 BFGS: 248 13:23:42 -216.638456 1.4881 BFGS: 249 13:23:43 -216.829498 1.4344 BFGS: 250 13:23:43 -217.025114 1.3790 BFGS: 251 13:23:43 -217.225343 1.3216 BFGS: 252 13:23:44 -217.428894 1.2624 BFGS: 253 13:23:44 -217.636810 1.2014 BFGS: 254 13:23:44 -217.848523 1.1387 BFGS: 255 13:23:45 -218.064401 1.0771 BFGS: 256 13:23:45 -218.284187 1.1082 BFGS: 257 13:23:45 -218.507832 1.1382 BFGS: 258 13:23:45 -218.734230 1.1690 BFGS: 259 13:23:45 -218.964107 1.1987 BFGS: 260 13:23:46 -219.196867 1.2287 BFGS: 261 13:23:46 -219.432376 1.2581 BFGS: 262 13:23:46 -219.670156 1.2887 BFGS: 263 13:23:47 -219.910821 1.3191 BFGS: 264 13:23:47 -220.154129 1.3494 BFGS: 265 13:23:47 -220.399500 1.3801 BFGS: 266 13:23:48 -220.647377 1.4101 BFGS: 267 13:23:48 -220.897369 1.4411 BFGS: 268 13:23:48 -221.149368 1.4715 BFGS: 269 13:23:48 -221.403199 1.5022 BFGS: 270 13:23:49 -221.658633 1.5337 BFGS: 271 13:23:49 -221.915933 1.5649 BFGS: 272 13:23:49 -222.174783 1.5971 BFGS: 273 13:23:49 -222.435334 1.6296 BFGS: 274 13:23:50 -222.697420 1.6626 BFGS: 275 13:23:50 -222.961014 1.6955 BFGS: 276 13:23:50 -223.225879 1.7291 BFGS: 277 13:23:51 -223.491937 1.7633 BFGS: 278 13:23:51 -223.759215 1.7972 BFGS: 279 13:23:52 -224.027528 1.8318 BFGS: 280 13:23:52 -224.296681 1.8671 BFGS: 281 13:23:52 -224.566576 1.9028 BFGS: 282 13:23:53 -224.837484 1.9365 BFGS: 283 13:23:53 -225.107671 1.9741 BFGS: 284 13:23:53 -225.379400 2.0108 BFGS: 285 13:23:53 -225.651858 2.0504 BFGS: 286 13:23:54 -225.925464 2.0924 BFGS: 287 13:23:54 -226.200244 2.1341 BFGS: 288 13:23:54 -226.476161 2.1761 BFGS: 289 13:23:55 -226.753289 2.2178 BFGS: 290 13:23:55 -227.031654 2.2579 BFGS: 291 13:23:56 -227.310735 2.3213 BFGS: 292 13:23:56 -227.591018 2.3913 BFGS: 293 13:23:56 -227.872340 2.4619 BFGS: 294 13:23:57 -228.154778 2.5350 BFGS: 295 13:23:57 -228.438202 2.6103 BFGS: 296 13:23:58 -228.722659 2.6879 BFGS: 297 13:23:58 -229.008132 2.7677 BFGS: 298 13:23:59 -229.294484 2.8495 BFGS: 299 13:23:59 -229.581860 2.9336 BFGS: 300 13:24:00 -229.869894 3.0198 BFGS: 301 13:24:00 -230.158963 3.1076 BFGS: 302 13:24:00 -230.448956 3.1980 BFGS: 303 13:24:00 -230.739712 3.2904 BFGS: 304 13:24:01 -231.031448 3.3847 BFGS: 305 13:24:01 -231.324184 3.4809 BFGS: 306 13:24:02 -231.618045 3.5791 BFGS: 307 13:24:02 -231.912975 3.6789 BFGS: 308 13:24:02 -232.209242 3.7804 BFGS: 309 13:24:03 -232.506946 3.8834 BFGS: 310 13:24:03 -232.806326 3.9884 BFGS: 311 13:24:03 -233.107426 4.0934 BFGS: 312 13:24:04 -233.410414 4.2001 BFGS: 313 13:24:04 -233.715720 4.3079 BFGS: 314 13:24:05 -234.023679 4.4167 BFGS: 315 13:24:05 -234.334431 4.5263 BFGS: 316 13:24:05 -234.648379 4.6367 BFGS: 317 13:24:05 -234.965790 4.7602 BFGS: 318 13:24:06 -235.286829 4.9280 BFGS: 319 13:24:06 -235.612175 5.1001 BFGS: 320 13:24:07 -235.942160 5.2763 BFGS: 321 13:24:07 -236.277161 5.4568 BFGS: 322 13:24:07 -236.617590 5.6409 BFGS: 323 13:24:08 -236.963780 5.8290 BFGS: 324 13:24:08 -237.316257 6.0210 BFGS: 325 13:24:08 -237.675282 6.2167 BFGS: 326 13:24:09 -238.041216 6.4160 BFGS: 327 13:24:10 -238.414161 6.6187 BFGS: 328 13:24:10 -238.794895 6.8228 BFGS: 329 13:24:10 -239.183210 7.0325 BFGS: 330 13:24:11 -239.579713 7.2451 BFGS: 331 13:24:11 -239.984528 7.4606 BFGS: 332 13:24:12 -240.397551 7.6788 BFGS: 333 13:24:12 -240.818830 7.8996 BFGS: 334 13:24:12 -241.248196 8.1227 BFGS: 335 13:24:13 -241.685320 8.3478 BFGS: 336 13:24:13 -242.129842 8.5747 BFGS: 337 13:24:13 -242.581450 8.8031 BFGS: 338 13:24:13 -243.039757 9.0328 BFGS: 339 13:24:13 -243.504391 9.2634 BFGS: 340 13:24:14 -243.975018 9.4944 BFGS: 341 13:24:15 -244.451532 9.7257 BFGS: 342 13:24:15 -244.933938 9.9567 BFGS: 343 13:24:15 -245.422761 10.1869 BFGS: 344 13:24:16 -245.918815 10.4159 BFGS: 345 13:24:16 -246.423372 10.6431 BFGS: 346 13:24:16 -246.938193 10.8681 BFGS: 347 13:24:17 -247.465552 11.0903 BFGS: 348 13:24:17 -248.008019 11.3090 BFGS: 349 13:24:18 -248.568591 11.5237 BFGS: 350 13:24:18 -249.150758 11.7330 BFGS: 351 13:24:18 -249.758123 11.9373 BFGS: 352 13:24:19 -250.393690 12.1346 BFGS: 353 13:24:20 -251.062786 12.3245 BFGS: 354 13:24:20 -251.768973 12.5049 BFGS: 355 13:24:21 -252.516545 12.6756 BFGS: 356 13:24:22 -253.311858 12.8327 BFGS: 357 13:24:22 -254.161501 12.9757 BFGS: 358 13:24:22 -255.071998 13.1020 BFGS: 359 13:24:23 -256.051587 13.2069 BFGS: 360 13:24:23 -257.110476 13.2874 BFGS: 361 13:24:24 -258.260415 13.3392 BFGS: 362 13:24:24 -259.514895 13.3499 BFGS: 363 13:24:25 -260.755364 13.3235 BFGS: 364 13:24:25 -261.847855 13.2625 BFGS: 365 13:24:26 -262.833399 13.1766 BFGS: 366 13:24:27 -263.740838 13.0720 BFGS: 367 13:24:27 -264.589461 12.9525 BFGS: 368 13:24:27 -265.393068 12.8198 BFGS: 369 13:24:28 -266.160747 12.6795 BFGS: 370 13:24:28 -266.900387 12.5300 BFGS: 371 13:24:29 -267.616917 12.3736 BFGS: 372 13:24:29 -268.314314 12.2105 BFGS: 373 13:24:29 -268.995372 12.0417 BFGS: 374 13:24:30 -269.662378 11.8672 BFGS: 375 13:24:31 -270.316873 11.6875 BFGS: 376 13:24:31 -270.960421 11.5027 BFGS: 377 13:24:32 -271.593985 11.3131 BFGS: 378 13:24:33 -272.218337 11.1186 BFGS: 379 13:24:33 -272.833952 10.9195 BFGS: 380 13:24:34 -273.441337 10.7155 BFGS: 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14:16:35 -298.864732 0.0030 BFGS: 9709 14:16:35 -298.864732 0.0030 BFGS: 9710 14:16:35 -298.864732 0.0030 BFGS: 9711 14:16:35 -298.864732 0.0030 BFGS: 9712 14:16:36 -298.864732 0.0030 BFGS: 9713 14:16:36 -298.864732 0.0030 BFGS: 9714 14:16:36 -298.864732 0.0030 BFGS: 9715 14:16:36 -298.864732 0.0030 BFGS: 9716 14:16:36 -298.864732 0.0030 BFGS: 9717 14:16:37 -298.864732 0.0030 BFGS: 9718 14:16:37 -298.864732 0.0030 BFGS: 9719 14:16:37 -298.864732 0.0030 BFGS: 9720 14:16:38 -298.864732 0.0030 BFGS: 9721 14:16:38 -298.864732 0.0030 BFGS: 9722 14:16:38 -298.864732 0.0030 BFGS: 9723 14:16:38 -298.864732 0.0030 BFGS: 9724 14:16:38 -298.864732 0.0030 BFGS: 9725 14:16:38 -298.864732 0.0030 BFGS: 9726 14:16:38 -298.864732 0.0030 BFGS: 9727 14:16:39 -298.864732 0.0030 BFGS: 9728 14:16:39 -298.864732 0.0030 BFGS: 9729 14:16:39 -298.864732 0.0030 BFGS: 9730 14:16:39 -298.864732 0.0030 BFGS: 9731 14:16:39 -298.864732 0.0030 BFGS: 9732 14:16:39 -298.864732 0.0030 BFGS: 9733 14:16:39 -298.864732 0.0030 BFGS: 9734 14:16:39 -298.864732 0.0030 BFGS: 9735 14:16:40 -298.864732 0.0030 BFGS: 9736 14:16:40 -298.864732 0.0030 BFGS: 9737 14:16:40 -298.864732 0.0030 BFGS: 9738 14:16:40 -298.864732 0.0030 BFGS: 9739 14:16:40 -298.864732 0.0030 BFGS: 9740 14:16:40 -298.864732 0.0030 BFGS: 9741 14:16:41 -298.864732 0.0030 BFGS: 9742 14:16:41 -298.864732 0.0030 BFGS: 9743 14:16:41 -298.864732 0.0030 BFGS: 9744 14:16:41 -298.864732 0.0030 BFGS: 9745 14:16:41 -298.864732 0.0030 BFGS: 9746 14:16:41 -298.864732 0.0030 BFGS: 9747 14:16:41 -298.864732 0.0030 BFGS: 9748 14:16:41 -298.864732 0.0030 BFGS: 9749 14:16:42 -298.864732 0.0030 BFGS: 9750 14:16:42 -298.864732 0.0030 BFGS: 9751 14:16:42 -298.864732 0.0030 BFGS: 9752 14:16:42 -298.864732 0.0030 BFGS: 9753 14:16:42 -298.864732 0.0030 BFGS: 9754 14:16:42 -298.864732 0.0030 BFGS: 9755 14:16:42 -298.864732 0.0030 BFGS: 9756 14:16:42 -298.864732 0.0030 BFGS: 9757 14:16:42 -298.864732 0.0030 BFGS: 9758 14:16:42 -298.864732 0.0030 BFGS: 9759 14:16:42 -298.864732 0.0030 BFGS: 9760 14:16:43 -298.864732 0.0030 BFGS: 9761 14:16:43 -298.864732 0.0030 BFGS: 9762 14:16:43 -298.864732 0.0030 BFGS: 9763 14:16:43 -298.864732 0.0030 BFGS: 9764 14:16:43 -298.864732 0.0030 BFGS: 9765 14:16:43 -298.864732 0.0030 BFGS: 9766 14:16:43 -298.864732 0.0030 BFGS: 9767 14:16:43 -298.864732 0.0030 BFGS: 9768 14:16:44 -298.864732 0.0030 BFGS: 9769 14:16:44 -298.864732 0.0030 BFGS: 9770 14:16:44 -298.864732 0.0030 BFGS: 9771 14:16:44 -298.864732 0.0030 BFGS: 9772 14:16:44 -298.864732 0.0030 BFGS: 9773 14:16:44 -298.864732 0.0030 BFGS: 9774 14:16:44 -298.864732 0.0030 BFGS: 9775 14:16:44 -298.864732 0.0030 BFGS: 9776 14:16:44 -298.864732 0.0030 BFGS: 9777 14:16:45 -298.864732 0.0030 BFGS: 9778 14:16:45 -298.864732 0.0030 BFGS: 9779 14:16:45 -298.864732 0.0030 BFGS: 9780 14:16:45 -298.864732 0.0030 BFGS: 9781 14:16:45 -298.864732 0.0030 BFGS: 9782 14:16:45 -298.864732 0.0030 BFGS: 9783 14:16:45 -298.864732 0.0030 BFGS: 9784 14:16:45 -298.864732 0.0030 BFGS: 9785 14:16:45 -298.864732 0.0030 BFGS: 9786 14:16:46 -298.864732 0.0030 BFGS: 9787 14:16:46 -298.864732 0.0030 BFGS: 9788 14:16:46 -298.864732 0.0030 BFGS: 9789 14:16:46 -298.864732 0.0030 BFGS: 9790 14:16:46 -298.864732 0.0030 BFGS: 9791 14:16:46 -298.864732 0.0030 BFGS: 9792 14:16:46 -298.864732 0.0030 BFGS: 9793 14:16:47 -298.864732 0.0030 BFGS: 9794 14:16:47 -298.864732 0.0030 BFGS: 9795 14:16:47 -298.864732 0.0030 BFGS: 9796 14:16:47 -298.864732 0.0030 BFGS: 9797 14:16:47 -298.864732 0.0030 BFGS: 9798 14:16:47 -298.864732 0.0030 BFGS: 9799 14:16:48 -298.864732 0.0030 BFGS: 9800 14:16:48 -298.864732 0.0030 BFGS: 9801 14:16:48 -298.864732 0.0030 BFGS: 9802 14:16:48 -298.864732 0.0030 BFGS: 9803 14:16:48 -298.864732 0.0030 BFGS: 9804 14:16:48 -298.864732 0.0030 BFGS: 9805 14:16:49 -298.864732 0.0030 BFGS: 9806 14:16:49 -298.864732 0.0030 BFGS: 9807 14:16:49 -298.864732 0.0030 BFGS: 9808 14:16:49 -298.864732 0.0030 BFGS: 9809 14:16:49 -298.864732 0.0030 BFGS: 9810 14:16:49 -298.864732 0.0030 BFGS: 9811 14:16:49 -298.864732 0.0030 BFGS: 9812 14:16:49 -298.864732 0.0030 BFGS: 9813 14:16:49 -298.864732 0.0030 BFGS: 9814 14:16:50 -298.864732 0.0030 BFGS: 9815 14:16:50 -298.864732 0.0030 BFGS: 9816 14:16:50 -298.864732 0.0030 BFGS: 9817 14:16:50 -298.864732 0.0030 BFGS: 9818 14:16:50 -298.864732 0.0030 BFGS: 9819 14:16:51 -298.864732 0.0030 BFGS: 9820 14:16:51 -298.864732 0.0030 BFGS: 9821 14:16:51 -298.864732 0.0030 BFGS: 9822 14:16:51 -298.864732 0.0030 BFGS: 9823 14:16:51 -298.864732 0.0030 BFGS: 9824 14:16:51 -298.864732 0.0030 BFGS: 9825 14:16:51 -298.864732 0.0030 BFGS: 9826 14:16:51 -298.864732 0.0030 BFGS: 9827 14:16:51 -298.864732 0.0030 BFGS: 9828 14:16:52 -298.864732 0.0030 BFGS: 9829 14:16:52 -298.864732 0.0030 BFGS: 9830 14:16:52 -298.864732 0.0030 BFGS: 9831 14:16:52 -298.864732 0.0030 BFGS: 9832 14:16:52 -298.864732 0.0030 BFGS: 9833 14:16:52 -298.864732 0.0030 BFGS: 9834 14:16:53 -298.864732 0.0030 BFGS: 9835 14:16:53 -298.864732 0.0030 BFGS: 9836 14:16:53 -298.864732 0.0030 BFGS: 9837 14:16:53 -298.864732 0.0030 BFGS: 9838 14:16:53 -298.864732 0.0030 BFGS: 9839 14:16:53 -298.864732 0.0030 BFGS: 9840 14:16:54 -298.864732 0.0030 BFGS: 9841 14:16:54 -298.864732 0.0030 BFGS: 9842 14:16:54 -298.864732 0.0030 BFGS: 9843 14:16:54 -298.864732 0.0030 BFGS: 9844 14:16:54 -298.864732 0.0030 BFGS: 9845 14:16:54 -298.864732 0.0030 BFGS: 9846 14:16:54 -298.864732 0.0030 BFGS: 9847 14:16:54 -298.864732 0.0030 BFGS: 9848 14:16:55 -298.864732 0.0030 BFGS: 9849 14:16:55 -298.864732 0.0030 BFGS: 9850 14:16:55 -298.864732 0.0030 BFGS: 9851 14:16:55 -298.864732 0.0030 BFGS: 9852 14:16:55 -298.864732 0.0030 BFGS: 9853 14:16:55 -298.864732 0.0030 BFGS: 9854 14:16:55 -298.864732 0.0030 BFGS: 9855 14:16:56 -298.864732 0.0030 BFGS: 9856 14:16:56 -298.864732 0.0030 BFGS: 9857 14:16:56 -298.864732 0.0030 BFGS: 9858 14:16:56 -298.864732 0.0030 BFGS: 9859 14:16:56 -298.864732 0.0030 BFGS: 9860 14:16:56 -298.864732 0.0030 BFGS: 9861 14:16:56 -298.864732 0.0030 BFGS: 9862 14:16:56 -298.864732 0.0030 BFGS: 9863 14:16:56 -298.864732 0.0030 BFGS: 9864 14:16:56 -298.864732 0.0030 BFGS: 9865 14:16:56 -298.864732 0.0030 BFGS: 9866 14:16:57 -298.864732 0.0030 BFGS: 9867 14:16:57 -298.864732 0.0030 BFGS: 9868 14:16:57 -298.864732 0.0030 BFGS: 9869 14:16:57 -298.864732 0.0030 BFGS: 9870 14:16:57 -298.864732 0.0030 BFGS: 9871 14:16:57 -298.864732 0.0030 BFGS: 9872 14:16:57 -298.864732 0.0030 BFGS: 9873 14:16:57 -298.864732 0.0030 BFGS: 9874 14:16:57 -298.864732 0.0030 BFGS: 9875 14:16:57 -298.864732 0.0030 BFGS: 9876 14:16:57 -298.864732 0.0030 BFGS: 9877 14:16:57 -298.864732 0.0030 BFGS: 9878 14:16:58 -298.864732 0.0030 BFGS: 9879 14:16:58 -298.864732 0.0030 BFGS: 9880 14:16:58 -298.864732 0.0030 BFGS: 9881 14:16:58 -298.864732 0.0030 BFGS: 9882 14:16:58 -298.864732 0.0030 BFGS: 9883 14:16:58 -298.864732 0.0030 BFGS: 9884 14:16:58 -298.864732 0.0030 BFGS: 9885 14:16:58 -298.864732 0.0030 BFGS: 9886 14:16:58 -298.864732 0.0030 BFGS: 9887 14:16:58 -298.864732 0.0030 BFGS: 9888 14:16:58 -298.864732 0.0030 BFGS: 9889 14:16:59 -298.864732 0.0030 BFGS: 9890 14:16:59 -298.864732 0.0030 BFGS: 9891 14:16:59 -298.864732 0.0030 BFGS: 9892 14:16:59 -298.864732 0.0030 BFGS: 9893 14:16:59 -298.864732 0.0030 BFGS: 9894 14:16:59 -298.864732 0.0030 BFGS: 9895 14:16:59 -298.864732 0.0030 BFGS: 9896 14:17:00 -298.864732 0.0030 BFGS: 9897 14:17:00 -298.864732 0.0030 BFGS: 9898 14:17:00 -298.864732 0.0030 BFGS: 9899 14:17:00 -298.864732 0.0030 BFGS: 9900 14:17:00 -298.864732 0.0030 BFGS: 9901 14:17:00 -298.864732 0.0030 BFGS: 9902 14:17:00 -298.864732 0.0030 BFGS: 9903 14:17:00 -298.864732 0.0030 BFGS: 9904 14:17:01 -298.864732 0.0030 BFGS: 9905 14:17:01 -298.864732 0.0030 BFGS: 9906 14:17:01 -298.864732 0.0030 BFGS: 9907 14:17:01 -298.864732 0.0030 BFGS: 9908 14:17:01 -298.864732 0.0030 BFGS: 9909 14:17:01 -298.864732 0.0030 BFGS: 9910 14:17:02 -298.864732 0.0030 BFGS: 9911 14:17:02 -298.864732 0.0030 BFGS: 9912 14:17:02 -298.864732 0.0030 BFGS: 9913 14:17:02 -298.864732 0.0030 BFGS: 9914 14:17:02 -298.864732 0.0030 BFGS: 9915 14:17:02 -298.864732 0.0030 BFGS: 9916 14:17:03 -298.864732 0.0030 BFGS: 9917 14:17:03 -298.864732 0.0030 BFGS: 9918 14:17:03 -298.864732 0.0030 BFGS: 9919 14:17:03 -298.864732 0.0030 BFGS: 9920 14:17:03 -298.864732 0.0030 BFGS: 9921 14:17:04 -298.864732 0.0030 BFGS: 9922 14:17:04 -298.864732 0.0030 BFGS: 9923 14:17:04 -298.864732 0.0030 BFGS: 9924 14:17:04 -298.864732 0.0030 BFGS: 9925 14:17:04 -298.864732 0.0030 BFGS: 9926 14:17:05 -298.864732 0.0030 BFGS: 9927 14:17:05 -298.864732 0.0030 BFGS: 9928 14:17:05 -298.864732 0.0030 BFGS: 9929 14:17:05 -298.864732 0.0030 BFGS: 9930 14:17:05 -298.864732 0.0030 BFGS: 9931 14:17:05 -298.864732 0.0030 BFGS: 9932 14:17:05 -298.864732 0.0030 BFGS: 9933 14:17:06 -298.864732 0.0030 BFGS: 9934 14:17:06 -298.864732 0.0030 BFGS: 9935 14:17:06 -298.864732 0.0030 BFGS: 9936 14:17:06 -298.864732 0.0030 BFGS: 9937 14:17:06 -298.864732 0.0030 BFGS: 9938 14:17:06 -298.864732 0.0030 BFGS: 9939 14:17:07 -298.864732 0.0030 BFGS: 9940 14:17:07 -298.864732 0.0030 BFGS: 9941 14:17:07 -298.864732 0.0030 BFGS: 9942 14:17:07 -298.864732 0.0030 BFGS: 9943 14:17:07 -298.864732 0.0030 BFGS: 9944 14:17:08 -298.864732 0.0030 BFGS: 9945 14:17:08 -298.864732 0.0030 BFGS: 9946 14:17:08 -298.864732 0.0030 BFGS: 9947 14:17:08 -298.864732 0.0030 BFGS: 9948 14:17:08 -298.864732 0.0030 BFGS: 9949 14:17:08 -298.864732 0.0030 BFGS: 9950 14:17:08 -298.864732 0.0030 BFGS: 9951 14:17:08 -298.864732 0.0030 BFGS: 9952 14:17:08 -298.864732 0.0030 BFGS: 9953 14:17:09 -298.864732 0.0030 BFGS: 9954 14:17:09 -298.864732 0.0030 BFGS: 9955 14:17:09 -298.864732 0.0030 BFGS: 9956 14:17:09 -298.864732 0.0030 BFGS: 9957 14:17:09 -298.864732 0.0030 BFGS: 9958 14:17:09 -298.864732 0.0030 BFGS: 9959 14:17:09 -298.864732 0.0030 BFGS: 9960 14:17:09 -298.864732 0.0030 BFGS: 9961 14:17:09 -298.864732 0.0030 BFGS: 9962 14:17:09 -298.864732 0.0030 BFGS: 9963 14:17:09 -298.864732 0.0030 BFGS: 9964 14:17:09 -298.864732 0.0030 BFGS: 9965 14:17:09 -298.864732 0.0030 BFGS: 9966 14:17:10 -298.864732 0.0030 BFGS: 9967 14:17:10 -298.864732 0.0030 BFGS: 9968 14:17:10 -298.864732 0.0030 BFGS: 9969 14:17:10 -298.864732 0.0030 BFGS: 9970 14:17:10 -298.864732 0.0030 BFGS: 9971 14:17:10 -298.864732 0.0030 BFGS: 9972 14:17:10 -298.864732 0.0030 BFGS: 9973 14:17:10 -298.864732 0.0030 BFGS: 9974 14:17:11 -298.864732 0.0030 BFGS: 9975 14:17:11 -298.864732 0.0030 BFGS: 9976 14:17:11 -298.864732 0.0030 BFGS: 9977 14:17:11 -298.864732 0.0030 BFGS: 9978 14:17:11 -298.864732 0.0030 BFGS: 9979 14:17:11 -298.864732 0.0030 BFGS: 9980 14:17:11 -298.864732 0.0030 BFGS: 9981 14:17:11 -298.864732 0.0030 BFGS: 9982 14:17:12 -298.864732 0.0030 BFGS: 9983 14:17:12 -298.864732 0.0030 BFGS: 9984 14:17:12 -298.864732 0.0030 BFGS: 9985 14:17:12 -298.864732 0.0030 BFGS: 9986 14:17:12 -298.864732 0.0030 BFGS: 9987 14:17:12 -298.864732 0.0030 BFGS: 9988 14:17:12 -298.864732 0.0030 BFGS: 9989 14:17:12 -298.864732 0.0030 BFGS: 9990 14:17:12 -298.864732 0.0030 BFGS: 9991 14:17:12 -298.864732 0.0030 BFGS: 9992 14:17:12 -298.864732 0.0030 BFGS: 9993 14:17:12 -298.864732 0.0030 BFGS: 9994 14:17:12 -298.864732 0.0030 BFGS: 9995 14:17:12 -298.864732 0.0030 BFGS: 9996 14:17:12 -298.864732 0.0030 BFGS: 9997 14:17:13 -298.864732 0.0030 BFGS: 9998 14:17:13 -298.864732 0.0030 BFGS: 9999 14:17:13 -298.864732 0.0030 BFGS: 10000 14:17:13 -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.