element(s): ['Cl', 'Si'] AFLOW prototype label: A4B_mP20_14_4e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.0826', '0.52880161', '0.80584899', '128.8101', '0.40050299', '0.067517501', '0.095875337', '0.089862024', '0.93050015', '0.88511586', '0.20324451', '0.064336577', '0.69140272', '0.30180902', '0.65003556', '0.89592141', '0.24872577', '0.92787557', '0.8920299'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Si'] representative atom coordinates = [[0.59949701 0.0675175 0.30462765] [0.91013798 0.93050015 0.20474616] [0.79675549 0.06433658 0.51184179] [0.69819098 0.65003556 0.40588761] [0.75127423 0.92787557 0.35669587]] spacegroup = 14 cell = [[10.4602, 0, 0], [0, 6.9181, 0], [2.3616712388084, 0, 10.274673898464]] ========================================= Step Time Energy fmax BFGS: 0 13:57:55 -76.032003 7.9428 BFGS: 1 13:57:55 -79.756040 2.2961 BFGS: 2 13:57:55 -80.242382 1.3025 BFGS: 3 13:57:55 -80.424060 2.0378 BFGS: 4 13:57:55 -80.657407 2.1135 BFGS: 5 13:57:56 -80.870045 2.2465 BFGS: 6 13:57:56 -81.087216 2.4036 BFGS: 7 13:57:56 -81.309352 2.5425 BFGS: 8 13:57:56 -81.526852 2.6869 BFGS: 9 13:57:56 -81.785828 2.7674 BFGS: 10 13:57:56 -82.065833 2.8191 BFGS: 11 13:57:56 -82.370442 2.8484 BFGS: 12 13:57:56 -82.715023 2.8161 BFGS: 13 13:57:56 -83.069296 2.7652 BFGS: 14 13:57:56 -83.427442 2.7099 BFGS: 15 13:57:56 -83.783208 2.6523 BFGS: 16 13:57:56 -84.139148 2.5914 BFGS: 17 13:57:56 -84.494926 2.5286 BFGS: 18 13:57:56 -84.850147 2.4624 BFGS: 19 13:57:56 -85.204750 2.3933 BFGS: 20 13:57:56 -85.558677 2.3212 BFGS: 21 13:57:56 -85.911865 2.2587 BFGS: 22 13:57:57 -86.264337 2.2077 BFGS: 23 13:57:57 -86.616169 2.1521 BFGS: 24 13:57:57 -86.967403 2.0877 BFGS: 25 13:57:57 -87.317745 2.0215 BFGS: 26 13:57:57 -87.667428 1.9414 BFGS: 27 13:57:57 -88.015181 2.0495 BFGS: 28 13:57:57 -88.360409 2.1913 BFGS: 29 13:57:57 -88.701069 2.5309 BFGS: 30 13:57:57 -89.030873 3.0599 BFGS: 31 13:57:57 -89.341419 3.8485 BFGS: 32 13:57:57 -89.694907 4.1490 BFGS: 33 13:57:57 -90.062763 4.5531 BFGS: 34 13:57:57 -90.430336 4.9493 BFGS: 35 13:57:57 -90.797043 5.3464 BFGS: 36 13:57:57 -91.168562 5.7187 BFGS: 37 13:57:57 -91.546754 6.0771 BFGS: 38 13:57:57 -91.936151 6.4184 BFGS: 39 13:57:58 -92.339113 6.7592 BFGS: 40 13:57:58 -92.762428 7.0839 BFGS: 41 13:57:58 -93.214929 7.3878 BFGS: 42 13:57:58 -93.709201 7.6487 BFGS: 43 13:57:58 -94.259121 7.8616 BFGS: 44 13:57:58 -94.883054 7.9955 BFGS: 45 13:57:58 -95.598279 8.0340 BFGS: 46 13:57:58 -96.420985 7.9770 BFGS: 47 13:57:58 -97.365307 7.8197 BFGS: 48 13:57:58 -98.443485 7.5769 BFGS: 49 13:57:58 -99.663273 7.2551 BFGS: 50 13:57:58 -101.026064 6.8671 BFGS: 51 13:57:58 -102.525201 6.4353 BFGS: 52 13:57:58 -104.152307 5.9922 BFGS: 53 13:57:58 -105.896855 5.5753 BFGS: 54 13:57:59 -107.758220 5.2242 BFGS: 55 13:57:59 -109.744946 4.9774 BFGS: 56 13:57:59 -111.894378 4.9292 BFGS: 57 13:57:59 -114.130078 5.3175 BFGS: 58 13:57:59 -116.445942 5.7930 BFGS: 59 13:57:59 -118.856732 6.2648 BFGS: 60 13:57:59 -121.408376 6.7373 BFGS: 61 13:57:59 -124.135433 7.2083 BFGS: 62 13:57:59 -127.069243 7.8160 BFGS: 63 13:57:59 -130.226963 8.4542 BFGS: 64 13:57:59 -133.609903 9.0760 BFGS: 65 13:57:59 -137.201887 9.6717 BFGS: 66 13:57:59 -140.930600 10.1868 BFGS: 67 13:58:00 -144.658137 10.5628 BFGS: 68 13:58:00 -148.134993 10.7379 BFGS: 69 13:58:00 -152.063282 10.6756 BFGS: 70 13:58:00 -155.867136 10.1829 BFGS: 71 13:58:00 -159.153148 9.8345 BFGS: 72 13:58:00 -161.606385 9.9215 BFGS: 73 13:58:00 -163.560840 9.9546 BFGS: 74 13:58:00 -165.213340 9.9579 BFGS: 75 13:58:00 -166.719740 9.9495 BFGS: 76 13:58:00 -168.167100 9.9473 BFGS: 77 13:58:00 -169.596412 9.9409 BFGS: 78 13:58:00 -171.030071 9.9263 BFGS: 79 13:58:00 -172.487652 9.9056 BFGS: 80 13:58:00 -173.983469 9.8604 BFGS: 81 13:58:01 -175.533960 9.7965 BFGS: 82 13:58:01 -177.137700 9.6851 BFGS: 83 13:58:01 -178.753729 9.5238 BFGS: 84 13:58:01 -180.309230 9.3319 BFGS: 85 13:58:01 -181.800468 9.1346 BFGS: 86 13:58:01 -183.232960 8.9311 BFGS: 87 13:58:01 -184.630999 8.7245 BFGS: 88 13:58:01 -186.013188 8.5254 BFGS: 89 13:58:01 -187.391322 8.3118 BFGS: 90 13:58:01 -188.776568 8.0909 BFGS: 91 13:58:01 -190.173574 8.7695 BFGS: 92 13:58:01 -191.587093 9.5455 BFGS: 93 13:58:01 -193.017071 10.3625 BFGS: 94 13:58:01 -194.459438 11.2194 BFGS: 95 13:58:01 -195.907610 12.1121 BFGS: 96 13:58:01 -197.353535 13.0419 BFGS: 97 13:58:01 -198.783983 13.9741 BFGS: 98 13:58:01 -200.152041 14.9373 BFGS: 99 13:58:02 -201.448410 15.9361 BFGS: 100 13:58:02 -202.662941 16.9591 BFGS: 101 13:58:02 -203.825061 18.0066 BFGS: 102 13:58:02 -204.958039 19.0512 BFGS: 103 13:58:02 -206.084866 20.0812 BFGS: 104 13:58:02 -207.206027 21.0921 BFGS: 105 13:58:02 -208.331165 22.0816 BFGS: 106 13:58:02 -209.446209 23.0524 BFGS: 107 13:58:02 -210.563883 23.9991 BFGS: 108 13:58:02 -211.661072 24.9341 BFGS: 109 13:58:02 -212.760927 25.8411 BFGS: 110 13:58:03 -213.831286 26.7467 BFGS: 111 13:58:03 -214.921025 27.6193 BFGS: 112 13:58:03 -215.982005 28.5025 BFGS: 113 13:58:03 -217.058947 29.3782 BFGS: 114 13:58:03 -218.125907 30.2669 BFGS: 115 13:58:03 -219.195594 31.1711 BFGS: 116 13:58:03 -220.263463 32.0880 BFGS: 117 13:58:03 -221.332570 33.0171 BFGS: 118 13:58:03 -222.396529 33.9793 BFGS: 119 13:58:03 -223.461483 34.9533 BFGS: 120 13:58:03 -224.521224 35.9549 BFGS: 121 13:58:04 -225.583678 36.9548 BFGS: 122 13:58:04 -226.643576 37.9603 BFGS: 123 13:58:04 -227.707119 38.9409 BFGS: 124 13:58:04 -228.763529 39.8993 BFGS: 125 13:58:04 -229.836049 40.7783 BFGS: 126 13:58:04 -230.910102 41.6217 BFGS: 127 13:58:04 -232.031219 42.3460 BFGS: 128 13:58:04 -233.167792 43.0618 BFGS: 129 13:58:05 -234.376806 43.6569 BFGS: 130 13:58:05 -235.598823 44.2957 BFGS: 131 13:58:05 -236.879697 44.8547 BFGS: 132 13:58:05 -238.175879 45.4381 BFGS: 133 13:58:05 -239.511758 45.9638 BFGS: 134 13:58:05 -240.869418 46.4710 BFGS: 135 13:58:05 -242.262401 46.9254 BFGS: 136 13:58:05 -243.684057 47.3320 BFGS: 137 13:58:06 -245.140282 47.6825 BFGS: 138 13:58:06 -246.621638 47.9979 BFGS: 139 13:58:06 -248.137531 48.2736 BFGS: 140 13:58:06 -249.680246 48.5419 BFGS: 141 13:58:06 -251.255783 48.8001 BFGS: 142 13:58:06 -252.854920 49.0423 BFGS: 143 13:58:06 -254.478470 49.2792 BFGS: 144 13:58:06 -256.129665 49.5110 BFGS: 145 13:58:06 -257.802816 49.7536 BFGS: 146 13:58:06 -259.508825 49.9948 BFGS: 147 13:58:06 -261.239780 50.2582 BFGS: 148 13:58:07 -263.007586 50.5149 BFGS: 149 13:58:07 -264.794797 50.8005 BFGS: 150 13:58:07 -266.644762 51.0391 BFGS: 151 13:58:07 -268.485812 51.3321 BFGS: 152 13:58:07 -270.451327 51.5288 BFGS: 153 13:58:07 -272.358920 51.8232 BFGS: 154 13:58:07 -274.473805 51.9658 BFGS: 155 13:58:07 -276.502190 52.1516 BFGS: 156 13:58:07 -278.748236 52.2221 BFGS: 157 13:58:08 -281.008802 52.2185 BFGS: 158 13:58:08 -283.457047 52.1188 BFGS: 159 13:58:08 -286.023917 51.8571 BFGS: 160 13:58:08 -288.792210 51.4660 BFGS: 161 13:58:08 -291.743066 50.8549 BFGS: 162 13:58:08 -294.910642 50.0790 BFGS: 163 13:58:08 -298.295341 49.0416 BFGS: 164 13:58:08 -301.907048 47.8178 BFGS: 165 13:58:09 -305.800073 46.4586 BFGS: 166 13:58:09 -310.008055 46.6439 BFGS: 167 13:58:09 -314.320973 46.5855 BFGS: 168 13:58:09 -318.485138 46.3937 BFGS: 169 13:58:09 -322.628239 46.0836 BFGS: 170 13:58:10 -326.689373 45.6584 BFGS: 171 13:58:10 -330.754767 45.1647 BFGS: 172 13:58:10 -334.813419 44.4916 BFGS: 173 13:58:10 -338.879828 43.8609 BFGS: 174 13:58:10 -343.053810 42.9084 BFGS: 175 13:58:10 -347.217546 42.0995 BFGS: 176 13:58:10 -351.435716 40.9157 BFGS: 177 13:58:11 -355.389472 39.9111 BFGS: 178 13:58:11 -358.900682 38.7733 BFGS: 179 13:58:11 -364.642653 36.9139 BFGS: 180 13:58:11 -368.847486 34.8804 BFGS: 181 13:58:11 -373.537700 32.3367 BFGS: 182 13:58:12 -378.181883 30.3261 BFGS: 183 13:58:12 -382.894529 29.6634 BFGS: 184 13:58:12 -387.454948 28.8554 BFGS: 185 13:58:12 -391.827707 28.1271 BFGS: 186 13:58:12 -395.925901 27.5068 BFGS: 187 13:58:13 -399.757786 27.0592 BFGS: 188 13:58:13 -403.375633 26.7551 BFGS: 189 13:58:13 -406.837421 26.5662 BFGS: 190 13:58:13 -410.177406 26.4753 BFGS: 191 13:58:13 -413.452315 26.6739 BFGS: 192 13:58:14 -416.679243 27.1834 BFGS: 193 13:58:14 -419.862550 27.7657 BFGS: 194 13:58:14 -423.067845 28.3696 BFGS: 195 13:58:14 -426.235818 29.0806 BFGS: 196 13:58:15 -429.471938 29.7482 BFGS: 197 13:58:15 -432.491560 30.6071 BFGS: 198 13:58:15 -435.771454 31.2240 BFGS: 199 13:58:16 -438.686773 32.2021 BFGS: 200 13:58:16 -441.861881 32.8895 BFGS: 201 13:58:16 -444.794103 33.8496 BFGS: 202 13:58:16 -447.828778 34.6702 BFGS: 203 13:58:16 -450.762402 35.6299 BFGS: 204 13:58:16 -453.739105 36.5254 BFGS: 205 13:58:17 -456.676814 37.5188 BFGS: 206 13:58:17 -459.652610 38.4813 BFGS: 207 13:58:17 -462.626889 39.5116 BFGS: 208 13:58:18 -465.645003 40.5335 BFGS: 209 13:58:18 -468.704570 41.5934 BFGS: 210 13:58:18 -471.825559 42.6721 BFGS: 211 13:58:18 -475.031784 43.7327 BFGS: 212 13:58:19 -478.309753 44.8372 BFGS: 213 13:58:19 -481.707474 45.8948 BFGS: 214 13:58:19 -485.223196 46.9896 BFGS: 215 13:58:19 -488.940968 47.9775 BFGS: 216 13:58:20 -492.791742 49.0911 BFGS: 217 13:58:20 -497.061572 49.7745 BFGS: 218 13:58:21 -501.383980 51.0129 BFGS: 219 13:58:21 -506.114189 50.7683 BFGS: 220 13:58:21 -510.501776 52.3824 BFGS: 221 13:58:21 -515.356154 50.9966 BFGS: 222 13:58:22 -519.857597 52.0211 BFGS: 223 13:58:22 -524.768024 50.9998 BFGS: 224 13:58:22 -529.619400 50.9348 BFGS: 225 13:58:22 -534.802934 50.0284 BFGS: 226 13:58:22 -540.159369 49.3322 BFGS: 227 13:58:23 -545.915393 48.2055 BFGS: 228 13:58:23 -552.018722 46.9688 BFGS: 229 13:58:23 -558.361197 45.3114 BFGS: 230 13:58:23 -564.025441 43.5810 BFGS: 231 13:58:24 -569.213343 42.4114 BFGS: 232 13:58:24 -574.144246 41.5770 BFGS: 233 13:58:24 -578.967213 40.5636 BFGS: 234 13:58:24 -583.766033 39.3844 BFGS: 235 13:58:25 -588.591308 38.0332 BFGS: 236 13:58:25 -593.392019 36.5946 BFGS: 237 13:58:25 -598.102072 35.1063 BFGS: 238 13:58:26 -602.633893 33.6184 BFGS: 239 13:58:26 -606.980356 32.0839 BFGS: 240 13:58:26 -611.140841 30.4852 BFGS: 241 13:58:26 -615.217542 30.0613 BFGS: 242 13:58:27 -619.289608 30.0942 BFGS: 243 13:58:27 -623.564408 29.9538 BFGS: 244 13:58:27 -628.101986 29.7018 BFGS: 245 13:58:27 -631.576045 29.1992 BFGS: 246 13:58:28 -634.459917 28.8583 BFGS: 247 13:58:28 -637.043612 28.3086 BFGS: 248 13:58:28 -639.445239 27.8579 BFGS: 249 13:58:28 -641.732882 27.1174 BFGS: 250 13:58:28 -643.894911 26.4225 BFGS: 251 13:58:29 -645.952012 25.4175 BFGS: 252 13:58:29 -647.870964 24.5251 BFGS: 253 13:58:29 -649.688602 23.3339 BFGS: 254 13:58:29 -651.375884 22.3419 BFGS: 255 13:58:29 -652.991150 21.0642 BFGS: 256 13:58:30 -654.506621 20.0456 BFGS: 257 13:58:30 -655.986781 18.7409 BFGS: 258 13:58:30 -657.399887 17.7046 BFGS: 259 13:58:31 -658.797090 16.4149 BFGS: 260 13:58:31 -660.122502 15.4009 BFGS: 261 13:58:31 -661.351203 15.6596 BFGS: 262 13:58:32 -662.539429 15.9916 BFGS: 263 13:58:32 -663.666090 16.2961 BFGS: 264 13:58:32 -664.763026 16.6700 BFGS: 265 13:58:32 -665.813828 17.0344 BFGS: 266 13:58:33 -666.840599 17.4518 BFGS: 267 13:58:33 -667.830374 17.8585 BFGS: 268 13:58:33 -668.796936 18.2902 BFGS: 269 13:58:33 -669.728545 18.6828 BFGS: 270 13:58:33 -670.633090 19.0457 BFGS: 271 13:58:34 -671.504307 19.3280 BFGS: 272 13:58:34 -672.340396 19.5162 BFGS: 273 13:58:34 -673.136168 19.5607 BFGS: 274 13:58:35 -673.885890 19.4427 BFGS: 275 13:58:35 -674.584619 19.1324 BFGS: 276 13:58:35 -675.228319 18.6181 BFGS: 277 13:58:35 -675.811365 17.9013 BFGS: 278 13:58:36 -676.332326 17.0323 BFGS: 279 13:58:36 -676.819485 16.0647 BFGS: 280 13:58:36 -677.297442 15.0646 BFGS: 281 13:58:36 -677.783726 14.0996 BFGS: 282 13:58:37 -678.281308 13.2332 BFGS: 283 13:58:37 -678.786723 12.4847 BFGS: 284 13:58:37 -679.288060 11.8536 BFGS: 285 13:58:37 -679.781015 11.3031 BFGS: 286 13:58:38 -680.261357 10.7998 BFGS: 287 13:58:38 -680.732590 10.3056 BFGS: 288 13:58:38 -681.194683 9.8066 BFGS: 289 13:58:39 -681.649517 9.2909 BFGS: 290 13:58:39 -682.096369 8.7601 BFGS: 291 13:58:39 -682.533526 8.5500 BFGS: 292 13:58:39 -682.958854 8.6589 BFGS: 293 13:58:40 -683.370110 8.7574 BFGS: 294 13:58:40 -683.764621 8.8295 BFGS: 295 13:58:40 -684.139915 8.8590 BFGS: 296 13:58:40 -684.491960 8.8236 BFGS: 297 13:58:41 -684.817418 8.6930 BFGS: 298 13:58:41 -685.106166 8.4214 BFGS: 299 13:58:41 -685.326480 7.9516 BFGS: 300 13:58:42 -685.449861 7.3358 BFGS: 301 13:58:42 -685.511019 7.0071 BFGS: 302 13:58:42 -685.601518 7.1856 BFGS: 303 13:58:43 -685.672775 7.2565 BFGS: 304 13:58:43 -685.752889 7.2249 BFGS: 305 13:58:43 -685.850009 7.3488 BFGS: 306 13:58:44 -685.971664 7.4629 BFGS: 307 13:58:44 -686.117885 7.5479 BFGS: 308 13:58:44 -686.288300 7.6071 BFGS: 309 13:58:44 -686.478834 7.6265 BFGS: 310 13:58:44 -686.681261 7.5999 BFGS: 311 13:58:45 -686.883765 7.5080 BFGS: 312 13:58:45 -687.066102 7.3181 BFGS: 313 13:58:45 -687.207125 6.9344 BFGS: 314 13:58:45 -687.272194 6.6770 BFGS: 315 13:58:46 -687.384182 5.9472 BFGS: 316 13:58:46 -687.435296 5.6879 BFGS: 317 13:58:46 -687.507375 5.1219 BFGS: 318 13:58:46 -687.605581 4.7457 BFGS: 319 13:58:46 -687.743043 3.6832 BFGS: 320 13:58:46 -687.838690 3.4898 BFGS: 321 13:58:47 -687.898574 3.2076 BFGS: 322 13:58:47 -687.912056 3.3343 BFGS: 323 13:58:47 -687.922577 3.3935 BFGS: 324 13:58:48 -687.929990 3.4229 BFGS: 325 13:58:48 -687.938279 3.5001 BFGS: 326 13:58:48 -687.950659 3.6674 BFGS: 327 13:58:48 -687.969502 3.7860 BFGS: 328 13:58:49 -687.992742 3.7941 BFGS: 329 13:58:49 -688.019625 3.6640 BFGS: 330 13:58:49 -688.047123 3.3455 BFGS: 331 13:58:49 -688.066490 2.9660 BFGS: 332 13:58:50 -688.082937 3.0031 BFGS: 333 13:58:50 -688.096023 3.2221 BFGS: 334 13:58:50 -688.108207 3.3870 BFGS: 335 13:58:50 -688.115514 3.4026 BFGS: 336 13:58:51 -688.120812 3.4226 BFGS: 337 13:58:51 -688.123131 3.4230 BFGS: 338 13:58:51 -688.124787 3.4687 BFGS: 339 13:58:52 -688.124872 3.4774 BFGS: 340 13:58:52 -688.124908 3.4845 BFGS: 341 13:58:52 -688.124919 3.4817 BFGS: 342 13:58:53 -688.124930 3.4777 BFGS: 343 13:58:53 -688.124935 3.4760 BFGS: 344 13:58:53 -688.124952 3.4729 BFGS: 345 13:58:53 -688.124982 3.4708 BFGS: 346 13:58:54 -688.125065 3.4693 BFGS: 347 13:58:54 -688.125266 3.4699 BFGS: 348 13:58:55 -688.125794 3.4743 BFGS: 349 13:58:55 -688.127147 3.4833 BFGS: 350 13:58:55 -688.130346 3.5057 BFGS: 351 13:58:56 -688.139768 3.5476 BFGS: 352 13:58:56 -688.162731 3.6192 BFGS: 353 13:58:56 -688.219394 3.6876 BFGS: 354 13:58:56 -688.350051 3.6692 BFGS: 355 13:58:56 -688.564341 3.3456 BFGS: 356 13:58:57 -688.748650 2.8095 BFGS: 357 13:58:57 -688.893993 2.2308 BFGS: 358 13:58:57 -688.999175 1.7526 BFGS: 359 13:58:57 -689.069931 1.3014 BFGS: 360 13:58:58 -689.113835 0.8832 BFGS: 361 13:58:58 -689.137278 0.4969 BFGS: 362 13:58:58 -689.146298 0.1884 BFGS: 363 13:58:59 -689.147327 0.0424 BFGS: 364 13:58:59 -689.147367 0.0285 BFGS: 365 13:58:59 -689.147381 0.0063 BFGS: 366 13:58:59 -689.147382 0.0022 BFGS: 367 13:59:00 -689.147382 0.0006 BFGS: 368 13:59:00 -689.147382 0.0004 BFGS: 369 13:59:00 -689.147382 0.0000 BFGS: 370 13:59:00 -689.147382 0.0000 BFGS: 371 13:59:01 -689.147382 0.0000 BFGS: 372 13:59:01 -689.147382 0.0000 BFGS: 373 13:59:01 -689.147382 0.0000 BFGS: 374 13:59:01 -689.147382 0.0000 BFGS: 375 13:59:02 -689.147382 0.0000 BFGS: 376 13:59:02 -689.147382 0.0000 BFGS: 377 13:59:02 -689.147382 0.0000 Minimization converged after 377 steps. Maximum force component: 4.00411057557685e-09 eV/Angstrom Maximum stress component: 2.412377734933451e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Si', 'Si', 'Si', 'Si'] basis = [[0.55111764 0.41712368 0.30062945] [0.44888236 0.91712368 0.19937055] [0.44888236 0.58287632 0.69937055] [0.55111764 0.08287632 0.80062945] [0.95394463 0.0850847 0.1971557 ] [0.04605537 0.5850847 0.3028443 ] [0.04605537 0.9149153 0.8028443 ] [0.95394463 0.4149153 0.6971557 ] [0.85441087 0.92029264 0.59915069] [0.14558913 0.42029264 0.90084931] [0.14558913 0.07970736 0.40084931] [0.85441087 0.57970736 0.09915069] [0.75433793 0.41318816 0.49826394] [0.24566207 0.91318816 0.00173606] [0.24566207 0.58681184 0.50173606] [0.75433793 0.08681184 0.99826394] [0.65415185 0.91416023 0.39775802] [0.34584815 0.41416023 0.10224198] [0.34584815 0.08583977 0.60224198] [0.65415185 0.58583977 0.89775802]] cellpar = Cell([[6.854656558248674, 1.6720427038469597e-17, -0.8804233527553968], [-2.199245586183097e-17, 3.5075280720980104, -3.934630098130185e-18], [2.5618125483179637, -1.5520607565671976e-18, 4.539548084626811]]) forces = [[-2.19304102e-09 6.56779958e-10 -1.92135721e-09] [ 2.19304102e-09 6.56779958e-10 1.92135721e-09] [ 2.19304102e-09 -6.56779958e-10 1.92135721e-09] [-2.19304102e-09 -6.56779958e-10 -1.92135721e-09] [-7.99416166e-10 -7.97161454e-11 1.57890321e-09] [ 7.99416166e-10 -7.97161454e-11 -1.57890321e-09] [ 7.99416166e-10 7.97161454e-11 -1.57890321e-09] [-7.99416166e-10 7.97161454e-11 1.57890321e-09] [-2.08551635e-09 1.32818258e-09 -4.00411058e-09] [ 2.08551635e-09 1.32818258e-09 4.00411058e-09] [ 2.08551635e-09 -1.32818258e-09 4.00411058e-09] [-2.08551635e-09 -1.32818258e-09 -4.00411058e-09] [ 5.38404292e-10 -1.86418855e-09 3.09852286e-09] [-5.38404292e-10 -1.86418855e-09 -3.09852286e-09] [-5.38404292e-10 1.86418855e-09 -3.09852286e-09] [ 5.38404292e-10 1.86418855e-09 3.09852286e-09] [-6.24012300e-10 -1.96907209e-09 4.83830422e-10] [ 6.24012300e-10 -1.96907209e-09 -4.83830422e-10] [ 6.24012300e-10 1.96907209e-09 -4.83830422e-10] [-6.24012300e-10 1.96907209e-09 4.83830422e-10]] stress = [-1.18473223e-10 2.54229692e-11 2.41237773e-10 6.87678972e-26 -1.39786798e-10 -4.11302968e-26] energy per atom = -34.45736911094695 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0