element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP20_186_2a3b_2a3b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7978', '8.1706251', '0.17501763', '0.47490234', '0.1000502', '0.39994163', '0.075100379', '0.77499329', '0.37496795', '2.7352395e-05', '0.7000074', '0.29999183'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 1.7501763e-01] [0.0000000e+00 0.0000000e+00 4.7490234e-01] [3.3333333e-01 6.6666667e-01 7.5100379e-02] [3.3333333e-01 6.6666667e-01 7.7499329e-01] [3.3333333e-01 6.6666667e-01 3.7496795e-01] [0.0000000e+00 0.0000000e+00 1.0005020e-01] [0.0000000e+00 0.0000000e+00 3.9994163e-01] [3.3333333e-01 6.6666667e-01 2.7352395e-05] [3.3333333e-01 6.6666667e-01 7.0000740e-01] [3.3333333e-01 6.6666667e-01 2.9999183e-01]] spacegroup = 186 cell = [[3.7978, 0, 0], [-1.8989, 3.2889912784925, 0], [0, 0, 31.0304]] ========================================= Step Time Energy fmax BFGS: 0 12:40:35 -58.120620 3.228073 BFGS: 1 12:40:36 -58.561133 3.201929 BFGS: 2 12:40:36 -59.034545 3.170463 BFGS: 3 12:40:36 -59.503063 3.135567 BFGS: 4 12:40:37 -59.966134 3.097046 BFGS: 5 12:40:37 -60.423177 3.054701 BFGS: 6 12:40:37 -60.873585 3.008322 BFGS: 7 12:40:38 -61.319896 2.978787 BFGS: 8 12:40:38 -61.759055 2.926409 BFGS: 9 12:40:39 -62.189589 2.867216 BFGS: 10 12:40:39 -62.610786 2.802980 BFGS: 11 12:40:40 -63.021890 2.733477 BFGS: 12 12:40:40 -63.422104 2.658462 BFGS: 13 12:40:41 -63.810587 2.577677 BFGS: 14 12:40:41 -64.186457 2.490846 BFGS: 15 12:40:42 -64.548786 2.397678 BFGS: 16 12:40:42 -64.896623 2.298201 BFGS: 17 12:40:43 -65.228933 2.191440 BFGS: 18 12:40:43 -65.544643 2.077389 BFGS: 19 12:40:44 -65.842632 1.955704 BFGS: 20 12:40:44 -66.121729 1.826025 BFGS: 21 12:40:45 -66.380784 1.689253 BFGS: 22 12:40:45 -66.618575 1.542649 BFGS: 23 12:40:46 -66.833623 1.386799 BFGS: 24 12:40:46 -67.024544 1.221386 BFGS: 25 12:40:47 -67.189892 1.046034 BFGS: 26 12:40:47 -67.328162 0.860362 BFGS: 27 12:40:47 -67.437859 0.664582 BFGS: 28 12:40:48 -67.517402 0.457290 BFGS: 29 12:40:48 -67.565149 0.238981 BFGS: 30 12:40:49 -67.579705 0.026622 BFGS: 31 12:40:49 -67.579772 0.028273 BFGS: 32 12:40:50 -67.579802 0.031679 BFGS: 33 12:40:50 -67.580149 0.062286 BFGS: 34 12:40:51 -67.581221 0.136647 BFGS: 35 12:40:52 -67.584399 0.303108 BFGS: 36 12:40:52 -67.593561 0.429603 BFGS: 37 12:40:53 -67.609464 0.522769 BFGS: 38 12:40:53 -67.631772 0.603526 BFGS: 39 12:40:54 -67.660144 0.676538 BFGS: 40 12:40:54 -67.694420 0.746958 BFGS: 41 12:40:55 -67.734547 0.816377 BFGS: 42 12:40:55 -67.780516 0.885760 BFGS: 43 12:40:56 -67.832326 0.955636 BFGS: 44 12:40:56 -67.889984 1.026323 BFGS: 45 12:40:57 -67.953507 1.098054 BFGS: 46 12:40:58 -68.022933 1.172586 BFGS: 47 12:40:58 -68.098284 1.246168 BFGS: 48 12:40:59 -68.179651 1.323362 BFGS: 49 12:40:59 -68.267172 1.400226 BFGS: 50 12:41:00 -68.360848 1.478247 BFGS: 51 12:41:01 -68.460895 1.559759 BFGS: 52 12:41:01 -68.567380 1.641173 BFGS: 53 12:41:02 -68.680459 1.724008 BFGS: 54 12:41:02 -68.800367 1.810340 BFGS: 55 12:41:03 -68.927267 1.896424 BFGS: 56 12:41:04 -69.061496 1.984815 BFGS: 57 12:41:04 -69.203364 2.075395 BFGS: 58 12:41:05 -69.353245 2.168231 BFGS: 59 12:41:06 -69.511577 2.263440 BFGS: 60 12:41:06 -69.678870 2.361153 BFGS: 61 12:41:07 -69.855724 2.461509 BFGS: 62 12:41:07 -70.042839 2.564650 BFGS: 63 12:41:08 -70.241171 2.673765 BFGS: 64 12:41:09 -70.451535 2.782137 BFGS: 65 12:41:09 -70.675174 2.894489 BFGS: 66 12:41:10 -70.913408 3.010554 BFGS: 67 12:41:11 -71.167779 3.129300 BFGS: 68 12:41:11 -71.440114 3.251429 BFGS: 69 12:41:12 -71.732564 3.376634 BFGS: 70 12:41:13 -72.047536 3.503242 BFGS: 71 12:41:13 -72.387829 3.631586 BFGS: 72 12:41:14 -72.756421 3.758526 BFGS: 73 12:41:14 -73.156533 3.882139 BFGS: 74 12:41:15 -73.591507 4.006996 BFGS: 75 12:41:16 -74.064227 4.109580 BFGS: 76 12:41:16 -74.579032 4.203559 BFGS: 77 12:41:17 -75.138296 4.256397 BFGS: 78 12:41:17 -75.751346 4.268049 BFGS: 79 12:41:18 -76.443475 4.224886 BFGS: 80 12:41:18 -77.262603 4.121043 BFGS: 81 12:41:19 -78.167909 3.972631 BFGS: 82 12:41:20 -78.904225 3.975190 BFGS: 83 12:41:20 -79.520902 4.163417 BFGS: 84 12:41:21 -80.052837 4.303266 BFGS: 85 12:41:21 -80.534894 4.413954 BFGS: 86 12:41:22 -80.989285 4.504876 BFGS: 87 12:41:23 -81.429152 4.580892 BFGS: 88 12:41:23 -81.862175 4.645080 BFGS: 89 12:41:24 -82.292522 4.701484 BFGS: 90 12:41:24 -82.722872 4.747680 BFGS: 91 12:41:25 -83.154672 4.786685 BFGS: 92 12:41:25 -83.589227 4.819143 BFGS: 93 12:41:26 -84.027264 4.845435 BFGS: 94 12:41:27 -84.469320 4.909299 BFGS: 95 12:41:27 -84.915804 5.155011 BFGS: 96 12:41:28 -85.367388 5.403749 BFGS: 97 12:41:28 -85.824761 5.655887 BFGS: 98 12:41:29 -86.289074 5.921980 BFGS: 99 12:41:30 -86.759060 6.176640 BFGS: 100 12:41:30 -87.237431 6.440130 BFGS: 101 12:41:31 -87.724987 6.707213 BFGS: 102 12:41:32 -88.222982 6.978329 BFGS: 103 12:41:32 -88.730786 7.252807 BFGS: 104 12:41:33 -89.249436 7.531044 BFGS: 105 12:41:33 -89.781585 7.811155 BFGS: 106 12:41:34 -90.327957 8.093818 BFGS: 107 12:41:35 -90.889216 8.377628 BFGS: 108 12:41:35 -91.465970 8.664992 BFGS: 109 12:41:36 -92.058335 8.948637 BFGS: 110 12:41:36 -92.666525 9.231726 BFGS: 111 12:41:37 -93.290636 9.512440 BFGS: 112 12:41:38 -93.931283 9.788124 BFGS: 113 12:41:38 -94.583902 10.061417 BFGS: 114 12:41:39 -95.249911 10.314671 BFGS: 115 12:41:40 -95.927272 10.568661 BFGS: 116 12:41:40 -96.613718 10.790333 BFGS: 117 12:41:41 -97.306412 11.015048 BFGS: 118 12:41:41 -97.988307 11.179607 BFGS: 119 12:41:42 -98.645671 11.353178 BFGS: 120 12:41:43 -99.283129 11.462494 BFGS: 121 12:41:43 -99.901875 11.679993 BFGS: 122 12:41:44 -100.508745 11.906798 BFGS: 123 12:41:44 -101.102417 12.017981 BFGS: 124 12:41:45 -101.693169 12.217799 BFGS: 125 12:41:46 -102.272713 12.190625 BFGS: 126 12:41:46 -102.857909 12.401087 BFGS: 127 12:41:47 -103.432504 12.267606 BFGS: 128 12:41:47 -104.015220 12.408856 BFGS: 129 12:41:48 -104.593026 12.301305 BFGS: 130 12:41:48 -105.177065 12.320165 BFGS: 131 12:41:49 -105.762028 12.239525 BFGS: 132 12:41:50 -106.350378 12.197732 BFGS: 133 12:41:50 -106.940580 12.118600 BFGS: 134 12:41:51 -107.533297 12.054651 BFGS: 135 12:41:51 -108.128135 11.977505 BFGS: 136 12:41:52 -108.724208 11.904251 BFGS: 137 12:41:52 -109.325284 11.829075 BFGS: 138 12:41:53 -109.935345 11.756700 BFGS: 139 12:41:54 -110.557969 11.683991 BFGS: 140 12:41:54 -111.198980 11.628284 BFGS: 141 12:41:55 -111.857561 11.547616 BFGS: 142 12:41:56 -112.537290 11.493686 BFGS: 143 12:41:56 -113.235357 11.413888 BFGS: 144 12:41:57 -113.918019 11.312708 BFGS: 145 12:41:58 -114.585382 11.221813 BFGS: 146 12:41:58 -115.244983 11.134799 BFGS: 147 12:41:59 -115.912032 11.240998 BFGS: 148 12:42:00 -116.565962 11.334748 BFGS: 149 12:42:00 -117.189501 11.406133 BFGS: 150 12:42:01 -117.819101 11.467240 BFGS: 151 12:42:02 -118.482386 11.501233 BFGS: 152 12:42:02 -119.186776 11.516221 BFGS: 153 12:42:03 -119.929957 11.511367 BFGS: 154 12:42:03 -120.707550 11.489407 BFGS: 155 12:42:04 -121.514775 11.449082 BFGS: 156 12:42:05 -122.349124 11.391151 BFGS: 157 12:42:06 -123.208347 11.313763 BFGS: 158 12:42:06 -124.091313 11.226427 BFGS: 159 12:42:07 -124.993863 11.112222 BFGS: 160 12:42:08 -125.919128 10.983920 BFGS: 161 12:42:09 -126.865667 10.844098 BFGS: 162 12:42:09 -127.832938 10.698649 BFGS: 163 12:42:10 -128.814008 10.558868 BFGS: 164 12:42:11 -129.821848 10.419681 BFGS: 165 12:42:11 -130.840394 10.282782 BFGS: 166 12:42:12 -131.892456 10.139526 BFGS: 167 12:42:13 -132.992952 10.000387 BFGS: 168 12:42:13 -134.147828 9.853612 BFGS: 169 12:42:14 -135.357579 9.703695 BFGS: 170 12:42:15 -136.619288 9.551752 BFGS: 171 12:42:15 -137.929568 9.399638 BFGS: 172 12:42:16 -139.284227 9.250776 BFGS: 173 12:42:16 -140.673558 9.104125 BFGS: 174 12:42:17 -142.090577 8.962907 BFGS: 175 12:42:18 -143.527892 8.831061 BFGS: 176 12:42:19 -144.978462 8.704810 BFGS: 177 12:42:19 -146.433301 8.590992 BFGS: 178 12:42:20 -147.883565 8.537340 BFGS: 179 12:42:21 -149.319993 8.512500 BFGS: 180 12:42:21 -150.736263 8.487668 BFGS: 181 12:42:22 -152.123412 8.461838 BFGS: 182 12:42:23 -153.480795 8.435437 BFGS: 183 12:42:23 -154.809359 8.407225 BFGS: 184 12:42:24 -156.111222 8.376617 BFGS: 185 12:42:24 -157.388323 8.567116 BFGS: 186 12:42:25 -158.642844 8.795365 BFGS: 187 12:42:26 -159.876324 9.028723 BFGS: 188 12:42:27 -161.090167 9.260478 BFGS: 189 12:42:28 -162.285320 9.483240 BFGS: 190 12:42:28 -163.462343 9.691232 BFGS: 191 12:42:29 -164.621338 9.876543 BFGS: 192 12:42:30 -165.762915 10.019405 BFGS: 193 12:42:31 -166.885407 10.134979 BFGS: 194 12:42:31 -167.988388 10.208974 BFGS: 195 12:42:32 -169.070862 10.228292 BFGS: 196 12:42:33 -170.131394 10.187125 BFGS: 197 12:42:33 -171.168086 10.065665 BFGS: 198 12:42:34 -172.179059 9.871205 BFGS: 199 12:42:35 -173.161264 9.582377 BFGS: 200 12:42:36 -174.112178 9.191467 BFGS: 201 12:42:36 -175.029191 8.677623 BFGS: 202 12:42:37 -175.908525 8.054808 BFGS: 203 12:42:38 -176.744521 7.289037 BFGS: 204 12:42:39 -177.531680 6.358193 BFGS: 205 12:42:39 -178.265934 5.227915 BFGS: 206 12:42:40 -178.826438 4.118093 BFGS: 207 12:42:41 -179.260187 3.518598 BFGS: 208 12:42:42 -179.618919 3.249392 BFGS: 209 12:42:42 -179.936742 3.026255 BFGS: 210 12:42:43 -180.236408 2.844982 BFGS: 211 12:42:44 -180.533400 2.700698 BFGS: 212 12:42:45 -180.837563 2.587792 BFGS: 213 12:42:45 -181.155231 2.502683 BFGS: 214 12:42:46 -181.489589 2.539959 BFGS: 215 12:42:47 -181.841455 2.572742 BFGS: 216 12:42:47 -182.210793 2.596944 BFGS: 217 12:42:48 -182.596714 2.637810 BFGS: 218 12:42:49 -182.998209 2.818569 BFGS: 219 12:42:50 -183.414769 2.991155 BFGS: 220 12:42:50 -183.846156 3.108097 BFGS: 221 12:42:51 -184.294475 3.156672 BFGS: 222 12:42:52 -184.763607 3.142470 BFGS: 223 12:42:53 -185.256959 3.234857 BFGS: 224 12:42:53 -185.705453 3.302781 BFGS: 225 12:42:54 -186.138666 3.501946 BFGS: 226 12:42:55 -186.581957 3.799773 BFGS: 227 12:42:56 -187.045586 4.047334 BFGS: 228 12:42:56 -187.530211 4.242001 BFGS: 229 12:42:57 -188.031702 4.386973 BFGS: 230 12:42:58 -188.544996 4.487753 BFGS: 231 12:42:59 -189.066001 4.544160 BFGS: 232 12:42:59 -189.591433 4.556589 BFGS: 233 12:43:00 -190.119218 4.522217 BFGS: 234 12:43:01 -190.647318 4.437046 BFGS: 235 12:43:02 -191.173318 4.296784 BFGS: 236 12:43:03 -191.694945 4.087008 BFGS: 237 12:43:03 -192.208287 3.792877 BFGS: 238 12:43:04 -192.707790 3.389171 BFGS: 239 12:43:05 -193.187101 2.855062 BFGS: 240 12:43:06 -193.536966 3.174172 BFGS: 241 12:43:07 -193.785384 3.192386 BFGS: 242 12:43:08 -193.993785 3.029027 BFGS: 243 12:43:09 -194.187557 2.780113 BFGS: 244 12:43:10 -194.376546 2.494324 BFGS: 245 12:43:10 -194.563660 2.180135 BFGS: 246 12:43:11 -194.748744 1.978350 BFGS: 247 12:43:12 -194.932401 1.789574 BFGS: 248 12:43:13 -195.123918 1.934486 BFGS: 249 12:43:14 -195.309142 1.931547 BFGS: 250 12:43:15 -195.489138 1.758705 BFGS: 251 12:43:16 -195.675178 1.446555 BFGS: 252 12:43:17 -195.864078 1.609203 BFGS: 253 12:43:18 -196.043208 1.727731 BFGS: 254 12:43:19 -196.181484 1.604685 BFGS: 255 12:43:20 -196.271707 1.487848 BFGS: 256 12:43:21 -196.346821 1.331916 BFGS: 257 12:43:22 -196.459186 1.523535 BFGS: 258 12:43:23 -196.585197 1.661366 BFGS: 259 12:43:24 -196.731838 1.676184 BFGS: 260 12:43:25 -196.857691 1.586802 BFGS: 261 12:43:25 -196.972114 1.541002 BFGS: 262 12:43:26 -197.082104 1.657862 BFGS: 263 12:43:27 -197.190606 1.704045 BFGS: 264 12:43:28 -197.300772 1.823984 BFGS: 265 12:43:29 -197.418863 2.048729 BFGS: 266 12:43:30 -197.557665 2.249824 BFGS: 267 12:43:31 -197.731849 2.365927 BFGS: 268 12:43:32 -197.922711 2.374808 BFGS: 269 12:43:33 -198.099531 2.848445 BFGS: 270 12:43:33 -198.249054 3.353486 BFGS: 271 12:43:34 -198.413925 3.675379 BFGS: 272 12:43:35 -198.582112 3.818126 BFGS: 273 12:43:36 -198.752346 3.830363 BFGS: 274 12:43:36 -198.914494 3.743709 BFGS: 275 12:43:37 -199.060378 3.576258 BFGS: 276 12:43:38 -199.177901 3.334055 BFGS: 277 12:43:39 -199.260329 2.985912 BFGS: 278 12:43:40 -199.292068 2.789879 BFGS: 279 12:43:40 -199.310993 2.633556 BFGS: 280 12:43:41 -199.320047 2.604324 BFGS: 281 12:43:42 -199.326565 2.646257 BFGS: 282 12:43:43 -199.330267 2.696037 BFGS: 283 12:43:44 -199.331850 2.713191 BFGS: 284 12:43:44 -199.332556 2.719549 BFGS: 285 12:43:45 -199.332729 2.713720 BFGS: 286 12:43:46 -199.333215 2.681261 BFGS: 287 12:43:47 -199.333556 2.656024 BFGS: 288 12:43:47 -199.334673 2.618493 BFGS: 289 12:43:48 -199.336531 2.674185 BFGS: 290 12:43:49 -199.340918 2.777413 BFGS: 291 12:43:50 -199.350052 2.930855 BFGS: 292 12:43:51 -199.371388 3.165998 BFGS: 293 12:43:52 -199.421533 3.503942 BFGS: 294 12:43:52 -199.544254 3.972533 BFGS: 295 12:43:53 -199.836249 4.507671 BFGS: 296 12:43:53 -200.239910 4.604079 BFGS: 297 12:43:54 -200.758205 4.255141 BFGS: 298 12:43:55 -201.352862 3.400925 BFGS: 299 12:43:56 -201.813984 2.128187 BFGS: 300 12:43:56 -202.073621 1.185338 BFGS: 301 12:43:57 -202.134876 0.844704 BFGS: 302 12:43:58 -202.152796 0.668179 BFGS: 303 12:43:59 -202.162055 0.501241 BFGS: 304 12:43:59 -202.165699 0.518044 BFGS: 305 12:44:00 -202.167375 0.474918 BFGS: 306 12:44:01 -202.168065 0.493120 BFGS: 307 12:44:02 -202.169578 0.547941 BFGS: 308 12:44:03 -202.170471 0.548728 BFGS: 309 12:44:03 -202.174271 0.528343 BFGS: 310 12:44:04 -202.183126 0.525023 BFGS: 311 12:44:05 -202.195380 0.453904 BFGS: 312 12:44:06 -202.204749 0.226160 BFGS: 313 12:44:06 -202.207408 0.046215 BFGS: 314 12:44:07 -202.207664 0.010293 BFGS: 315 12:44:08 -202.207675 0.002317 BFGS: 316 12:44:09 -202.207675 0.000595 BFGS: 317 12:44:09 -202.207675 0.000211 BFGS: 318 12:44:10 -202.207675 0.000076 BFGS: 319 12:44:11 -202.207675 0.000012 BFGS: 320 12:44:12 -202.207675 0.000003 BFGS: 321 12:44:13 -202.207675 0.000000 BFGS: 322 12:44:13 -202.207675 0.000000 BFGS: 323 12:44:14 -202.207675 0.000000 BFGS: 324 12:44:15 -202.207675 0.000000 Minimization converged after 324 steps. Maximum force component: 4.554293971380805e-09 eV/Angstrom Maximum stress component: 9.701656718163666e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 0.00000000e+00 1.82237429e-01] [0.00000000e+00 0.00000000e+00 6.82237429e-01] [8.44466255e-30 1.50298619e-29 4.31947309e-01] [0.00000000e+00 0.00000000e+00 9.31947309e-01] [3.33333333e-01 6.66666667e-01 1.36175880e-01] [6.66666667e-01 3.33333333e-01 6.36175880e-01] [3.33333333e-01 6.66666667e-01 8.65696017e-01] [6.66666667e-01 3.33333333e-01 3.65696017e-01] [3.33333333e-01 6.66666667e-01 4.00231389e-01] [6.66666667e-01 3.33333333e-01 9.00231389e-01] [0.00000000e+00 0.00000000e+00 5.83188668e-02] [0.00000000e+00 0.00000000e+00 5.58318867e-01] [0.00000000e+00 0.00000000e+00 3.09304680e-01] [0.00000000e+00 0.00000000e+00 8.09304680e-01] [3.33333333e-01 6.66666667e-01 9.95007012e-01] [6.66666667e-01 3.33333333e-01 4.95007012e-01] [3.33333333e-01 6.66666667e-01 7.26901765e-01] [6.66666667e-01 3.33333333e-01 2.26901765e-01] [3.33333333e-01 6.66666667e-01 2.69179642e-01] [6.66666667e-01 3.33333333e-01 7.69179642e-01]] cellpar = Cell([[3.3939296655649844, 2.030894187308097e-18, -6.4026763751776e-16], [-1.6969648327824922, 2.939229309036885, -9.027765339755316e-15], [-4.327446243328935e-15, -7.693950755205683e-14, 16.790242442980034]]) forces = [[-2.60228689e-25 -4.62708501e-24 1.00975545e-09] [-2.60235829e-25 -4.62707264e-24 1.00975545e-09] [-1.17386163e-24 -2.08695697e-23 4.55429397e-09] [-1.17377595e-24 -2.08696192e-23 4.55429397e-09] [-3.48389654e-26 -6.19924535e-25 1.35283986e-10] [-3.48818028e-26 -6.19899803e-25 1.35283986e-10] [ 5.10890571e-25 9.08851721e-24 -1.98333407e-09] [ 5.11481817e-25 9.08833404e-24 -1.98333407e-09] [-4.03653246e-25 -7.17210355e-24 1.56515413e-09] [-4.03253430e-25 -7.17220248e-24 1.56515413e-09] [ 6.29086303e-25 1.11847030e-23 -2.44079832e-09] [ 6.29073920e-25 1.11847059e-23 -2.44079832e-09] [ 6.62309030e-25 1.17754740e-23 -2.56972093e-09] [ 6.62309030e-25 1.17754740e-23 -2.56972093e-09] [ 2.38141291e-25 4.23346656e-24 -9.23856779e-10] [ 2.38093099e-25 4.23349438e-24 -9.23856779e-10] [-5.73595719e-26 -1.01903387e-24 2.22385632e-10] [-5.73167345e-26 -1.01911425e-24 2.22385632e-10] [-1.11082329e-25 -1.97428800e-24 4.30840688e-10] [-1.11035922e-25 -1.97429419e-24 4.30840688e-10]] stress = [ 8.01679802e-12 8.01679802e-12 -9.70165672e-11 -3.85536280e-25 1.80735838e-25 -1.76459528e-26] energy per atom = -10.110383758199378 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0