element(s): ['Al', 'H'] AFLOW prototype label: AB3_hR8_167_b_e Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.3860903', '2.6843808', '0.89089607'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'H'] representative atom coordinates = [[0. 0. 0. ] [0.64089607 0. 0.25 ]] spacegroup = 167 cell = [[4.3861, 0, 0], [-2.19305, 3.7984740235389, 0], [0, 0, 11.7739]] ========================================= Step Time Energy fmax BFGS: 0 13:40:20 -121.178827 7.706610 BFGS: 1 13:40:20 -124.314563 7.772726 BFGS: 2 13:40:20 -127.212299 7.844230 BFGS: 3 13:40:21 -129.885623 7.893335 BFGS: 4 13:40:21 -132.359648 7.922651 BFGS: 5 13:40:21 -134.657537 7.934461 BFGS: 6 13:40:21 -136.800044 7.930707 BFGS: 7 13:40:21 -138.805414 7.913008 BFGS: 8 13:40:22 -140.689479 7.882692 BFGS: 9 13:40:22 -142.466107 7.840840 BFGS: 10 13:40:24 -144.148373 7.788300 BFGS: 11 13:40:24 -145.744529 7.725760 BFGS: 12 13:40:24 -147.263049 7.653762 BFGS: 13 13:40:25 -148.711134 7.572723 BFGS: 14 13:40:25 -150.094900 7.482961 BFGS: 15 13:40:26 -151.419538 7.384710 BFGS: 16 13:40:27 -152.689449 7.278137 BFGS: 17 13:40:29 -153.908650 7.163355 BFGS: 18 13:40:30 -155.088704 7.039620 BFGS: 19 13:40:31 -156.223027 6.907668 BFGS: 20 13:40:32 -157.313909 6.767502 BFGS: 21 13:40:33 -158.363274 6.619107 BFGS: 22 13:40:34 -159.372734 6.462458 BFGS: 23 13:40:36 -160.343644 6.297525 BFGS: 24 13:40:38 -161.277136 6.124282 BFGS: 25 13:40:38 -162.174168 5.942715 BFGS: 26 13:40:40 -163.035557 5.752831 BFGS: 27 13:40:41 -163.862021 5.554667 BFGS: 28 13:40:43 -164.654211 5.348306 BFGS: 29 13:40:44 -165.413058 5.134826 BFGS: 30 13:40:45 -166.142369 4.911772 BFGS: 31 13:40:47 -166.839987 4.710258 BFGS: 32 13:40:48 -167.504604 4.473550 BFGS: 33 13:40:50 -168.138634 4.230173 BFGS: 34 13:40:51 -168.741907 3.981360 BFGS: 35 13:40:52 -169.312884 3.753080 BFGS: 36 13:40:54 -169.855494 3.499796 BFGS: 37 13:40:56 -170.370289 3.246161 BFGS: 38 13:40:57 -170.860599 3.002718 BFGS: 39 13:40:59 -171.330412 2.791323 BFGS: 40 13:41:00 -171.782648 2.574801 BFGS: 41 13:41:01 -172.220685 2.361957 BFGS: 42 13:41:03 -172.648292 2.153779 BFGS: 43 13:41:05 -173.069156 1.951097 BFGS: 44 13:41:05 -173.486746 1.754539 BFGS: 45 13:41:08 -173.904183 1.603107 BFGS: 46 13:41:09 -174.324121 1.753377 BFGS: 47 13:41:10 -174.748655 1.905560 BFGS: 48 13:41:11 -175.179229 2.059714 BFGS: 49 13:41:12 -175.616515 2.215993 BFGS: 50 13:41:13 -176.060109 2.374730 BFGS: 51 13:41:14 -176.506961 2.536812 BFGS: 52 13:41:14 -176.960385 2.701950 BFGS: 53 13:41:15 -177.421371 2.869702 BFGS: 54 13:41:16 -177.892543 3.039600 BFGS: 55 13:41:16 -178.376770 3.211119 BFGS: 56 13:41:17 -178.877185 3.383659 BFGS: 57 13:41:17 -179.397184 3.556542 BFGS: 58 13:41:18 -179.941162 3.726093 BFGS: 59 13:41:19 -180.513698 3.897531 BFGS: 60 13:41:19 -181.117345 4.066783 BFGS: 61 13:41:20 -181.756153 4.232827 BFGS: 62 13:41:21 -182.428688 4.400745 BFGS: 63 13:41:21 -183.135583 4.552151 BFGS: 64 13:41:22 -183.874149 4.694713 BFGS: 65 13:41:23 -184.645394 4.827649 BFGS: 66 13:41:23 -185.450428 4.950317 BFGS: 67 13:41:24 -186.291354 5.062261 BFGS: 68 13:41:24 -187.166489 5.171523 BFGS: 69 13:41:25 -188.077099 5.260489 BFGS: 70 13:41:26 -189.020136 5.337980 BFGS: 71 13:41:27 -189.995139 5.407896 BFGS: 72 13:41:28 -191.001393 5.462194 BFGS: 73 13:41:30 -192.036744 5.505405 BFGS: 74 13:41:31 -193.100396 5.537821 BFGS: 75 13:41:31 -194.188469 5.559675 BFGS: 76 13:41:32 -195.301384 5.571546 BFGS: 77 13:41:34 -196.437686 5.573897 BFGS: 78 13:41:35 -197.596017 5.584644 BFGS: 79 13:41:36 -198.785010 5.569659 BFGS: 80 13:41:37 -199.993742 5.546730 BFGS: 81 13:41:38 -201.221018 5.516429 BFGS: 82 13:41:39 -202.466703 5.484367 BFGS: 83 13:41:40 -203.741064 5.440558 BFGS: 84 13:41:41 -205.031039 5.391074 BFGS: 85 13:41:42 -206.336330 5.336491 BFGS: 86 13:41:43 -207.658651 5.282964 BFGS: 87 13:41:43 -208.999595 5.219494 BFGS: 88 13:41:44 -210.353874 5.152566 BFGS: 89 13:41:44 -211.721180 5.082698 BFGS: 90 13:41:45 -213.101307 5.010390 BFGS: 91 13:41:45 -214.494139 4.936121 BFGS: 92 13:41:46 -215.899646 4.860347 BFGS: 93 13:41:47 -217.317878 4.783501 BFGS: 94 13:41:48 -218.749113 4.777279 BFGS: 95 13:41:49 -220.195277 5.024427 BFGS: 96 13:41:50 -221.654748 5.269376 BFGS: 97 13:41:51 -223.127821 5.511910 BFGS: 98 13:41:52 -224.614829 5.751838 BFGS: 99 13:41:53 -226.116144 5.988989 BFGS: 100 13:41:54 -227.632164 6.223214 BFGS: 101 13:41:54 -229.163309 6.454380 BFGS: 102 13:41:55 -230.710633 6.682369 BFGS: 103 13:41:56 -232.269465 6.907710 BFGS: 104 13:41:57 -233.844813 7.129652 BFGS: 105 13:41:58 -235.437133 7.348111 BFGS: 106 13:41:58 -237.046882 7.563013 BFGS: 107 13:41:59 -238.674513 7.774288 BFGS: 108 13:42:00 -240.320664 7.983792 BFGS: 109 13:42:01 -241.987922 8.199754 BFGS: 110 13:42:01 -243.671845 8.399932 BFGS: 111 13:42:02 -245.375424 8.596238 BFGS: 112 13:42:03 -247.099087 8.788605 BFGS: 113 13:42:04 -248.843266 8.976964 BFGS: 114 13:42:05 -250.608392 9.161241 BFGS: 115 13:42:06 -252.396453 9.379499 BFGS: 116 13:42:08 -254.195268 9.555750 BFGS: 117 13:42:09 -256.016346 9.727719 BFGS: 118 13:42:09 -257.860165 9.895302 BFGS: 119 13:42:10 -259.727237 10.058387 BFGS: 120 13:42:11 -261.618118 10.216845 BFGS: 121 13:42:12 -263.533418 10.370538 BFGS: 122 13:42:13 -265.474188 10.539026 BFGS: 123 13:42:13 -267.446085 10.682993 BFGS: 124 13:42:14 -269.444779 10.821670 BFGS: 125 13:42:15 -271.471259 10.954843 BFGS: 126 13:42:15 -273.526654 11.082275 BFGS: 127 13:42:16 -275.612269 11.203701 BFGS: 128 13:42:16 -277.730060 11.319573 BFGS: 129 13:42:17 -279.890276 11.427880 BFGS: 130 13:42:17 -282.086197 11.529153 BFGS: 131 13:42:18 -284.321105 11.664596 BFGS: 132 13:42:18 -286.582960 11.752171 BFGS: 133 13:42:20 -288.888987 11.831506 BFGS: 134 13:42:21 -291.243071 11.902057 BFGS: 135 13:42:22 -293.649833 11.963224 BFGS: 136 13:42:23 -296.090155 12.013870 BFGS: 137 13:42:23 -298.560853 12.075217 BFGS: 138 13:42:24 -301.073644 12.107698 BFGS: 139 13:42:24 -303.625892 12.125378 BFGS: 140 13:42:24 -306.220608 12.130011 BFGS: 141 13:42:25 -308.866315 12.122703 BFGS: 142 13:42:25 -311.570850 12.103380 BFGS: 143 13:42:26 -314.346498 12.107642 BFGS: 144 13:42:26 -317.213125 12.286232 BFGS: 145 13:42:27 -320.181514 12.551728 BFGS: 146 13:42:28 -323.272045 12.784788 BFGS: 147 13:42:28 -326.515014 13.072816 BFGS: 148 13:42:29 -329.946394 13.383379 BFGS: 149 13:42:30 -333.622132 13.749382 BFGS: 150 13:42:31 -337.617127 14.186808 BFGS: 151 13:42:31 -342.037955 14.716751 BFGS: 152 13:42:32 -347.040746 15.367103 BFGS: 153 13:42:33 -352.861559 16.174040 BFGS: 154 13:42:33 -359.867411 17.180566 BFGS: 155 13:42:35 -368.632014 18.420359 BFGS: 156 13:42:36 -379.980690 20.279322 BFGS: 157 13:42:37 -394.564386 22.628957 BFGS: 158 13:42:38 -409.933665 19.708930 BFGS: 159 13:42:40 -415.633593 12.495020 BFGS: 160 13:42:40 -416.587656 14.646998 BFGS: 161 13:42:42 -418.017675 14.630885 BFGS: 162 13:42:43 -419.372444 14.270501 BFGS: 163 13:42:44 -420.662084 13.753956 BFGS: 164 13:42:46 -421.877968 13.161948 BFGS: 165 13:42:47 -423.015579 12.527865 BFGS: 166 13:42:49 -424.074266 11.871250 BFGS: 167 13:42:51 -425.057421 11.223141 BFGS: 168 13:42:52 -425.970265 10.554727 BFGS: 169 13:42:54 -426.818255 9.890994 BFGS: 170 13:42:55 -427.609429 9.244957 BFGS: 171 13:42:57 -428.352186 8.602835 BFGS: 172 13:42:57 -429.054524 7.973816 BFGS: 173 13:42:58 -429.724778 7.356324 BFGS: 174 13:42:59 -430.370652 6.769360 BFGS: 175 13:43:00 -430.998161 6.179269 BFGS: 176 13:43:02 -431.612194 5.597904 BFGS: 177 13:43:02 -432.215591 5.071280 BFGS: 178 13:43:03 -432.792004 4.525558 BFGS: 179 13:43:04 -433.346833 4.685684 BFGS: 180 13:43:06 -433.884685 5.402888 BFGS: 181 13:43:06 -434.410744 6.114884 BFGS: 182 13:43:07 -434.925942 6.807654 BFGS: 183 13:43:08 -435.432137 7.483584 BFGS: 184 13:43:08 -435.930719 8.144539 BFGS: 185 13:43:09 -436.423245 8.790202 BFGS: 186 13:43:10 -436.909987 9.425786 BFGS: 187 13:43:11 -437.391489 10.049978 BFGS: 188 13:43:11 -437.868146 10.663522 BFGS: 189 13:43:12 -438.340255 11.266996 BFGS: 190 13:43:12 -438.808190 11.859956 BFGS: 191 13:43:13 -439.272958 12.445606 BFGS: 192 13:43:14 -439.733690 13.022221 BFGS: 193 13:43:14 -440.190424 13.590120 BFGS: 194 13:43:15 -440.643256 14.154879 BFGS: 195 13:43:16 -441.092358 14.705882 BFGS: 196 13:43:16 -441.537577 15.248571 BFGS: 197 13:43:17 -441.980577 15.818490 BFGS: 198 13:43:18 -442.420802 16.346778 BFGS: 199 13:43:18 -442.857264 16.866370 BFGS: 200 13:43:19 -443.289972 17.377700 BFGS: 201 13:43:20 -443.720351 17.884401 BFGS: 202 13:43:20 -444.147135 18.381770 BFGS: 203 13:43:21 -444.570195 18.870563 BFGS: 204 13:43:22 -444.991150 19.350245 BFGS: 205 13:43:22 -445.409515 19.860758 BFGS: 206 13:43:23 -445.824109 20.326262 BFGS: 207 13:43:24 -446.235251 20.782884 BFGS: 208 13:43:24 -446.644415 21.216962 BFGS: 209 13:43:25 -447.050028 21.657976 BFGS: 210 13:43:26 -447.452575 22.089784 BFGS: 211 13:43:26 -447.852657 22.550071 BFGS: 212 13:43:27 -448.250985 22.960467 BFGS: 213 13:43:27 -448.647867 23.365394 BFGS: 214 13:43:28 -449.042169 23.755993 BFGS: 215 13:43:29 -449.434640 24.145266 BFGS: 216 13:43:29 -449.825364 24.547929 BFGS: 217 13:43:30 -450.215014 24.917043 BFGS: 218 13:43:31 -450.604013 25.275249 BFGS: 219 13:43:31 -450.991674 25.626399 BFGS: 220 13:43:32 -451.378594 25.966623 BFGS: 221 13:43:32 -451.765007 26.296320 BFGS: 222 13:43:33 -452.151205 26.615520 BFGS: 223 13:43:34 -452.537498 26.924141 BFGS: 224 13:43:34 -452.924201 27.222079 BFGS: 225 13:43:35 -453.311725 27.517039 BFGS: 226 13:43:36 -453.700297 27.793222 BFGS: 227 13:43:36 -454.090194 28.058481 BFGS: 228 13:43:37 -454.481718 28.312689 BFGS: 229 13:43:38 -454.875162 28.555758 BFGS: 230 13:43:38 -455.270805 28.787618 BFGS: 231 13:43:39 -455.668918 29.008210 BFGS: 232 13:43:39 -456.069762 29.217485 BFGS: 233 13:43:40 -456.473584 29.415403 BFGS: 234 13:43:41 -456.881340 29.601106 BFGS: 235 13:43:41 -457.291543 29.778787 BFGS: 236 13:43:42 -457.705659 29.964685 BFGS: 237 13:43:43 -458.123706 30.118120 BFGS: 238 13:43:43 -458.545712 30.260391 BFGS: 239 13:43:44 -458.971878 30.391291 BFGS: 240 13:43:44 -459.403114 30.508455 BFGS: 241 13:43:45 -459.837181 30.621219 BFGS: 242 13:43:46 -460.276074 30.720515 BFGS: 243 13:43:46 -460.720229 30.807905 BFGS: 244 13:43:48 -461.168509 30.884978 BFGS: 245 13:43:49 -461.622320 30.946017 BFGS: 246 13:43:50 -462.080207 31.001476 BFGS: 247 13:43:51 -462.543922 31.070849 BFGS: 248 13:43:52 -463.012514 31.102921 BFGS: 249 13:43:53 -463.486389 31.123658 BFGS: 250 13:43:53 -463.965609 31.133093 BFGS: 251 13:43:56 -464.450229 31.131254 BFGS: 252 13:43:57 -464.940525 31.117306 BFGS: 253 13:43:59 -465.435209 31.094800 BFGS: 254 13:44:00 -465.934381 31.064778 BFGS: 255 13:44:02 -466.439318 31.021751 BFGS: 256 13:44:03 -466.949878 30.967111 BFGS: 257 13:44:04 -467.466276 30.922781 BFGS: 258 13:44:05 -467.988161 30.845498 BFGS: 259 13:44:05 -468.515883 30.770680 BFGS: 260 13:44:05 -469.048593 30.672390 BFGS: 261 13:44:06 -469.586887 30.562766 BFGS: 262 13:44:06 -470.130720 30.441984 BFGS: 263 13:44:07 -470.680623 30.309218 BFGS: 264 13:44:08 -471.234390 30.167904 BFGS: 265 13:44:09 -471.792380 30.018318 BFGS: 266 13:44:11 -472.355934 29.856480 BFGS: 267 13:44:12 -472.924885 29.683282 BFGS: 268 13:44:13 -473.499138 29.498953 BFGS: 269 13:44:14 -474.079352 29.303566 BFGS: 270 13:44:14 -474.662627 29.100027 BFGS: 271 13:44:14 -475.251098 28.988968 BFGS: 272 13:44:15 -475.844565 28.955951 BFGS: 273 13:44:15 -476.442889 28.909067 BFGS: 274 13:44:15 -477.045936 28.848153 BFGS: 275 13:44:16 -477.653825 28.780241 BFGS: 276 13:44:16 -478.265675 28.692067 BFGS: 277 13:44:17 -478.881815 28.589431 BFGS: 278 13:44:17 -479.502070 28.472249 BFGS: 279 13:44:18 -480.126251 28.340414 BFGS: 280 13:44:18 -480.754151 28.193818 BFGS: 281 13:44:18 -481.385548 28.032357 BFGS: 282 13:44:19 -482.020201 27.855927 BFGS: 283 13:44:19 -482.658402 27.673212 BFGS: 284 13:44:20 -483.298247 27.468284 BFGS: 285 13:44:20 -483.940610 27.248232 BFGS: 286 13:44:21 -484.585161 27.012849 BFGS: 287 13:44:21 -485.231559 26.762033 BFGS: 288 13:44:22 -485.879447 26.495714 BFGS: 289 13:44:22 -486.528444 26.213842 BFGS: 290 13:44:23 -487.178146 25.916384 BFGS: 291 13:44:23 -487.828127 25.603317 BFGS: 292 13:44:24 -488.477935 25.274637 BFGS: 293 13:44:24 -489.127093 24.930352 BFGS: 294 13:44:25 -489.775099 24.570491 BFGS: 295 13:44:26 -490.421424 24.195097 BFGS: 296 13:44:26 -491.065515 23.804234 BFGS: 297 13:44:26 -491.706793 23.397984 BFGS: 298 13:44:27 -492.344653 22.976452 BFGS: 299 13:44:28 -492.978465 22.539761 BFGS: 300 13:44:29 -493.607575 22.088056 BFGS: 301 13:44:30 -494.231303 21.621505 BFGS: 302 13:44:31 -494.848948 21.140296 BFGS: 303 13:44:31 -495.460816 20.651716 BFGS: 304 13:44:32 -496.063152 20.145492 BFGS: 305 13:44:33 -496.657350 19.625194 BFGS: 306 13:44:34 -497.242624 19.091059 BFGS: 307 13:44:34 -497.818175 18.543364 BFGS: 308 13:44:35 -498.383190 17.982410 BFGS: 309 13:44:35 -498.936846 17.408519 BFGS: 310 13:44:36 -499.478307 16.822027 BFGS: 311 13:44:37 -500.006800 16.195091 BFGS: 312 13:44:37 -500.518795 15.589038 BFGS: 313 13:44:38 -501.016377 14.972010 BFGS: 314 13:44:39 -501.498642 14.343949 BFGS: 315 13:44:40 -501.964712 13.705031 BFGS: 316 13:44:42 -502.413726 13.055523 BFGS: 317 13:44:43 -502.844828 12.395725 BFGS: 318 13:44:44 -503.257171 11.725938 BFGS: 319 13:44:46 -503.650028 11.054765 BFGS: 320 13:44:47 -504.022662 10.378280 BFGS: 321 13:44:49 -504.372882 9.692602 BFGS: 322 13:44:50 -504.701524 8.997366 BFGS: 323 13:44:52 -505.007770 8.292661 BFGS: 324 13:44:53 -505.290850 7.582183 BFGS: 325 13:44:54 -505.549608 6.863610 BFGS: 326 13:44:56 -505.783692 6.134943 BFGS: 327 13:44:57 -505.992235 5.395395 BFGS: 328 13:44:58 -506.174324 4.643720 BFGS: 329 13:45:00 -506.328976 3.877916 BFGS: 330 13:45:01 -506.455081 3.094641 BFGS: 331 13:45:02 -506.551304 2.287875 BFGS: 332 13:45:03 -506.615860 1.444970 BFGS: 333 13:45:04 -506.646085 0.556333 BFGS: 334 13:45:05 -506.648471 0.313775 BFGS: 335 13:45:06 -506.650201 0.163638 BFGS: 336 13:45:07 -506.652881 0.125206 BFGS: 337 13:45:08 -506.653805 0.057157 BFGS: 338 13:45:09 -506.653961 0.014545 BFGS: 339 13:45:10 -506.653968 0.005978 BFGS: 340 13:45:11 -506.653968 0.003194 BFGS: 341 13:45:12 -506.653968 0.000877 BFGS: 342 13:45:14 -506.653968 0.000109 BFGS: 343 13:45:15 -506.653968 0.000007 BFGS: 344 13:45:16 -506.653968 0.000001 BFGS: 345 13:45:18 -506.653968 0.000000 BFGS: 346 13:45:18 -506.653968 0.000000 Minimization converged after 346 steps. Maximum force component: 1.0635243096709085e-09 eV/Angstrom Maximum stress component: 1.0079399165879419e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H'] basis = [[2.98527653e-32 2.41826073e-32 0.00000000e+00] [1.39821092e-17 5.84562652e-17 5.00000000e-01] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 6.66666667e-01 1.66666667e-01] [8.47854463e-01 2.92281326e-17 2.50000000e-01] [1.00000000e+00 8.47854463e-01 2.50000000e-01] [1.52145537e-01 1.52145537e-01 2.50000000e-01] [5.14521130e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 1.81187796e-01 5.83333333e-01] [8.18812204e-01 4.85478870e-01 5.83333333e-01] [1.81187796e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 5.14521130e-01 9.16666667e-01] [4.85478870e-01 8.18812204e-01 9.16666667e-01] [1.52145537e-01 8.76843978e-17 7.50000000e-01] [1.00000000e+00 1.52145537e-01 7.50000000e-01] [8.47854463e-01 8.47854463e-01 7.50000000e-01] [8.18812204e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 4.85478870e-01 8.33333333e-02] [5.14521130e-01 1.81187796e-01 8.33333333e-02] [4.85478870e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 8.18812204e-01 4.16666667e-01] [1.81187796e-01 5.14521130e-01 4.16666667e-01]] cellpar = Cell([[2.3043309601112942, 1.685190457341241e-16, 2.8626165678521185e-15], [-1.1521654800556471, 1.9956091501833348, 6.9393568828579805e-15], [3.88525573001195e-15, 5.329658913508405e-15, 12.022248034930465]]) forces = [[ 1.45423729e-29 -8.39604288e-30 1.68602337e-29] [-4.84745762e-30 2.79868096e-30 -5.05807012e-29] [ 8.07909603e-30 -2.79868096e-30 3.79355259e-29] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.46327683e-30 -1.11947238e-29 3.37204674e-29] [-1.08975159e-44 -1.49488340e-44 -3.37204674e-29] [ 1.06352431e-09 7.77770663e-26 1.32125044e-24] [-5.31762155e-10 9.21039070e-10 3.20278293e-24] [-5.31762155e-10 -9.21039070e-10 -4.52398806e-24] [ 1.06352431e-09 7.77770663e-26 1.32092166e-24] [-5.31762155e-10 9.21039070e-10 3.20282087e-24] [-5.31762155e-10 -9.21039070e-10 -4.52405866e-24] [ 1.06352431e-09 7.77770663e-26 1.32124201e-24] [-5.31762155e-10 9.21039070e-10 3.20278293e-24] [-5.31762155e-10 -9.21039070e-10 -4.52396804e-24] [-1.06352431e-09 -7.77658715e-26 -1.32112399e-24] [ 5.31762155e-10 -9.21039070e-10 -3.20281665e-24] [ 5.31762155e-10 9.21039070e-10 4.52407552e-24] [-1.06352431e-09 -7.76875085e-26 -1.32118300e-24] [ 5.31762155e-10 -9.21039070e-10 -3.20277450e-24] [ 5.31762155e-10 9.21039070e-10 4.52401651e-24] [-1.06352431e-09 -7.77770663e-26 -1.32110713e-24] [ 5.31762155e-10 -9.21039070e-10 -3.20281665e-24] [ 5.31762155e-10 9.21039070e-10 4.52409449e-24]] stress = [ 1.00793992e-10 1.00793992e-10 3.82509565e-11 -2.05128843e-25 -8.00920813e-26 1.29567414e-26] energy per atom = -21.11058200049055 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0