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 13:06:35 -121.178827 7.706610 BFGS: 1 13:06:35 -124.314563 7.772726 BFGS: 2 13:06:36 -127.212299 7.844230 BFGS: 3 13:06:36 -129.885623 7.893335 BFGS: 4 13:06:37 -132.359648 7.922651 BFGS: 5 13:06:37 -134.657537 7.934461 BFGS: 6 13:06:38 -136.800044 7.930707 BFGS: 7 13:06:38 -138.805414 7.913008 BFGS: 8 13:06:39 -140.689479 7.882692 BFGS: 9 13:06:40 -142.466107 7.840840 BFGS: 10 13:06:40 -144.148373 7.788300 BFGS: 11 13:06:41 -145.744529 7.725760 BFGS: 12 13:06:42 -147.263049 7.653762 BFGS: 13 13:06:42 -148.711134 7.572723 BFGS: 14 13:06:43 -150.094900 7.482961 BFGS: 15 13:06:43 -151.419538 7.384710 BFGS: 16 13:06:44 -152.689449 7.278137 BFGS: 17 13:06:45 -153.908650 7.163355 BFGS: 18 13:06:45 -155.088704 7.039620 BFGS: 19 13:06:46 -156.223027 6.907668 BFGS: 20 13:06:47 -157.313909 6.767502 BFGS: 21 13:06:47 -158.363274 6.619107 BFGS: 22 13:06:48 -159.372734 6.462458 BFGS: 23 13:06:48 -160.343644 6.297525 BFGS: 24 13:06:49 -161.277136 6.124282 BFGS: 25 13:06:50 -162.174168 5.942715 BFGS: 26 13:06:50 -163.035557 5.752831 BFGS: 27 13:06:51 -163.862021 5.554667 BFGS: 28 13:06:52 -164.654211 5.348306 BFGS: 29 13:06:52 -165.413058 5.134826 BFGS: 30 13:06:53 -166.142369 4.911772 BFGS: 31 13:06:54 -166.839987 4.710258 BFGS: 32 13:06:54 -167.504604 4.473550 BFGS: 33 13:06:55 -168.138634 4.230173 BFGS: 34 13:06:56 -168.741907 3.981360 BFGS: 35 13:06:56 -169.312884 3.753080 BFGS: 36 13:06:57 -169.855494 3.499796 BFGS: 37 13:06:58 -170.370289 3.246161 BFGS: 38 13:06:58 -170.860599 3.002718 BFGS: 39 13:06:59 -171.330412 2.791323 BFGS: 40 13:07:00 -171.782648 2.574801 BFGS: 41 13:07:01 -172.220685 2.361957 BFGS: 42 13:07:02 -172.648292 2.153779 BFGS: 43 13:07:02 -173.069156 1.951097 BFGS: 44 13:07:03 -173.486746 1.754539 BFGS: 45 13:07:04 -173.904183 1.603107 BFGS: 46 13:07:05 -174.324121 1.753377 BFGS: 47 13:07:06 -174.748655 1.905560 BFGS: 48 13:07:06 -175.179229 2.059714 BFGS: 49 13:07:07 -175.616515 2.215993 BFGS: 50 13:07:08 -176.060109 2.374730 BFGS: 51 13:07:09 -176.506961 2.536812 BFGS: 52 13:07:10 -176.960385 2.701950 BFGS: 53 13:07:11 -177.421371 2.869702 BFGS: 54 13:07:12 -177.892543 3.039600 BFGS: 55 13:07:13 -178.376770 3.211119 BFGS: 56 13:07:14 -178.877185 3.383659 BFGS: 57 13:07:15 -179.397184 3.556542 BFGS: 58 13:07:16 -179.941162 3.726093 BFGS: 59 13:07:17 -180.513698 3.897531 BFGS: 60 13:07:18 -181.117345 4.066783 BFGS: 61 13:07:19 -181.756153 4.232827 BFGS: 62 13:07:20 -182.428688 4.400745 BFGS: 63 13:07:20 -183.135583 4.552151 BFGS: 64 13:07:21 -183.874149 4.694713 BFGS: 65 13:07:22 -184.645394 4.827649 BFGS: 66 13:07:23 -185.450428 4.950317 BFGS: 67 13:07:24 -186.291354 5.062261 BFGS: 68 13:07:25 -187.166489 5.171523 BFGS: 69 13:07:26 -188.077099 5.260489 BFGS: 70 13:07:27 -189.020136 5.337980 BFGS: 71 13:07:28 -189.995139 5.407896 BFGS: 72 13:07:29 -191.001393 5.462194 BFGS: 73 13:07:31 -192.036744 5.505405 BFGS: 74 13:07:32 -193.100396 5.537821 BFGS: 75 13:07:32 -194.188469 5.559675 BFGS: 76 13:07:34 -195.301384 5.571546 BFGS: 77 13:07:34 -196.437686 5.573897 BFGS: 78 13:07:35 -197.596017 5.584644 BFGS: 79 13:07:36 -198.785010 5.569659 BFGS: 80 13:07:37 -199.993742 5.546730 BFGS: 81 13:07:38 -201.221018 5.516429 BFGS: 82 13:07:39 -202.466703 5.484367 BFGS: 83 13:07:40 -203.741064 5.440558 BFGS: 84 13:07:41 -205.031039 5.391074 BFGS: 85 13:07:42 -206.336330 5.336491 BFGS: 86 13:07:43 -207.658651 5.282964 BFGS: 87 13:07:45 -208.999595 5.219494 BFGS: 88 13:07:46 -210.353874 5.152566 BFGS: 89 13:07:47 -211.721180 5.082698 BFGS: 90 13:07:48 -213.101307 5.010390 BFGS: 91 13:07:49 -214.494139 4.936121 BFGS: 92 13:07:50 -215.899646 4.860347 BFGS: 93 13:07:51 -217.317878 4.783501 BFGS: 94 13:07:53 -218.749113 4.777279 BFGS: 95 13:07:54 -220.195277 5.024427 BFGS: 96 13:07:55 -221.654748 5.269376 BFGS: 97 13:07:56 -223.127821 5.511910 BFGS: 98 13:07:57 -224.614829 5.751838 BFGS: 99 13:07:58 -226.116144 5.988989 BFGS: 100 13:08:00 -227.632164 6.223214 BFGS: 101 13:08:01 -229.163309 6.454380 BFGS: 102 13:08:02 -230.710633 6.682369 BFGS: 103 13:08:03 -232.269465 6.907710 BFGS: 104 13:08:04 -233.844813 7.129652 BFGS: 105 13:08:05 -235.437133 7.348111 BFGS: 106 13:08:07 -237.046882 7.563013 BFGS: 107 13:08:08 -238.674513 7.774288 BFGS: 108 13:08:09 -240.320664 7.983792 BFGS: 109 13:08:11 -241.987922 8.199754 BFGS: 110 13:08:12 -243.671845 8.399932 BFGS: 111 13:08:13 -245.375424 8.596238 BFGS: 112 13:08:15 -247.099087 8.788605 BFGS: 113 13:08:16 -248.843266 8.976964 BFGS: 114 13:08:17 -250.608392 9.161241 BFGS: 115 13:08:19 -252.396453 9.379499 BFGS: 116 13:08:20 -254.195268 9.555750 BFGS: 117 13:08:21 -256.016346 9.727719 BFGS: 118 13:08:23 -257.860165 9.895302 BFGS: 119 13:08:24 -259.727237 10.058387 BFGS: 120 13:08:25 -261.618118 10.216845 BFGS: 121 13:08:27 -263.533418 10.370538 BFGS: 122 13:08:28 -265.474188 10.539026 BFGS: 123 13:08:30 -267.446085 10.682993 BFGS: 124 13:08:31 -269.444779 10.821670 BFGS: 125 13:08:33 -271.471259 10.954843 BFGS: 126 13:08:34 -273.526654 11.082275 BFGS: 127 13:08:35 -275.612269 11.203701 BFGS: 128 13:08:37 -277.730060 11.319573 BFGS: 129 13:08:38 -279.890276 11.427880 BFGS: 130 13:08:40 -282.086197 11.529153 BFGS: 131 13:08:41 -284.321105 11.664596 BFGS: 132 13:08:43 -286.582960 11.752171 BFGS: 133 13:08:44 -288.888987 11.831506 BFGS: 134 13:08:46 -291.243071 11.902057 BFGS: 135 13:08:47 -293.649833 11.963224 BFGS: 136 13:08:49 -296.090155 12.013870 BFGS: 137 13:08:50 -298.560853 12.075217 BFGS: 138 13:08:52 -301.073644 12.107698 BFGS: 139 13:08:54 -303.625892 12.125378 BFGS: 140 13:08:55 -306.220608 12.130011 BFGS: 141 13:08:56 -308.866315 12.122703 BFGS: 142 13:08:58 -311.570850 12.103380 BFGS: 143 13:09:00 -314.346498 12.107642 BFGS: 144 13:09:02 -317.213125 12.286232 BFGS: 145 13:09:04 -320.181514 12.551728 BFGS: 146 13:09:05 -323.272045 12.784788 BFGS: 147 13:09:07 -326.515014 13.072816 BFGS: 148 13:09:09 -329.946394 13.383379 BFGS: 149 13:09:10 -333.622132 13.749382 BFGS: 150 13:09:12 -337.617127 14.186808 BFGS: 151 13:09:13 -342.037955 14.716751 BFGS: 152 13:09:15 -347.040746 15.367103 BFGS: 153 13:09:16 -352.861559 16.174040 BFGS: 154 13:09:18 -359.867411 17.180566 BFGS: 155 13:09:20 -368.632014 18.420359 BFGS: 156 13:09:21 -379.980690 20.279322 BFGS: 157 13:09:23 -394.564386 22.628957 BFGS: 158 13:09:25 -409.933665 19.708930 BFGS: 159 13:09:27 -415.633593 12.495020 BFGS: 160 13:09:28 -416.587656 14.646998 BFGS: 161 13:09:30 -418.017675 14.630885 BFGS: 162 13:09:32 -419.372444 14.270501 BFGS: 163 13:09:34 -420.662084 13.753956 BFGS: 164 13:09:36 -421.877968 13.161948 BFGS: 165 13:09:38 -423.015579 12.527865 BFGS: 166 13:09:39 -424.074266 11.871250 BFGS: 167 13:09:41 -425.057421 11.223141 BFGS: 168 13:09:43 -425.970265 10.554727 BFGS: 169 13:09:45 -426.818255 9.890994 BFGS: 170 13:09:46 -427.609429 9.244957 BFGS: 171 13:09:48 -428.352186 8.602835 BFGS: 172 13:09:50 -429.054524 7.973816 BFGS: 173 13:09:52 -429.724778 7.356324 BFGS: 174 13:09:54 -430.370652 6.769360 BFGS: 175 13:09:55 -430.998161 6.179269 BFGS: 176 13:09:57 -431.612194 5.597904 BFGS: 177 13:09:59 -432.215591 5.071280 BFGS: 178 13:10:01 -432.792004 4.525558 BFGS: 179 13:10:02 -433.346833 4.685684 BFGS: 180 13:10:04 -433.884685 5.402888 BFGS: 181 13:10:06 -434.410744 6.114884 BFGS: 182 13:10:07 -434.925942 6.807654 BFGS: 183 13:10:09 -435.432137 7.483584 BFGS: 184 13:10:11 -435.930719 8.144539 BFGS: 185 13:10:13 -436.423245 8.790202 BFGS: 186 13:10:14 -436.909987 9.425786 BFGS: 187 13:10:16 -437.391489 10.049978 BFGS: 188 13:10:18 -437.868146 10.663522 BFGS: 189 13:10:20 -438.340255 11.266996 BFGS: 190 13:10:21 -438.808190 11.859956 BFGS: 191 13:10:23 -439.272958 12.445606 BFGS: 192 13:10:25 -439.733690 13.022221 BFGS: 193 13:10:27 -440.190424 13.590120 BFGS: 194 13:10:29 -440.643256 14.154879 BFGS: 195 13:10:31 -441.092358 14.705882 BFGS: 196 13:10:33 -441.537577 15.248571 BFGS: 197 13:10:34 -441.980577 15.818490 BFGS: 198 13:10:36 -442.420802 16.346778 BFGS: 199 13:10:38 -442.857264 16.866370 BFGS: 200 13:10:40 -443.289972 17.377700 BFGS: 201 13:10:41 -443.720351 17.884401 BFGS: 202 13:10:43 -444.147135 18.381770 BFGS: 203 13:10:45 -444.570195 18.870563 BFGS: 204 13:10:47 -444.991150 19.350245 BFGS: 205 13:10:49 -445.409515 19.860758 BFGS: 206 13:10:51 -445.824109 20.326262 BFGS: 207 13:10:52 -446.235251 20.782884 BFGS: 208 13:10:54 -446.644415 21.216962 BFGS: 209 13:10:56 -447.050028 21.657976 BFGS: 210 13:10:58 -447.452575 22.089784 BFGS: 211 13:10:59 -447.852657 22.550071 BFGS: 212 13:11:01 -448.250985 22.960467 BFGS: 213 13:11:03 -448.647867 23.365394 BFGS: 214 13:11:05 -449.042169 23.755993 BFGS: 215 13:11:07 -449.434640 24.145266 BFGS: 216 13:11:08 -449.825364 24.547929 BFGS: 217 13:11:10 -450.215014 24.917043 BFGS: 218 13:11:12 -450.604013 25.275249 BFGS: 219 13:11:13 -450.991674 25.626399 BFGS: 220 13:11:15 -451.378594 25.966623 BFGS: 221 13:11:17 -451.765007 26.296320 BFGS: 222 13:11:19 -452.151205 26.615520 BFGS: 223 13:11:21 -452.537498 26.924141 BFGS: 224 13:11:23 -452.924201 27.222079 BFGS: 225 13:11:25 -453.311725 27.517039 BFGS: 226 13:11:27 -453.700297 27.793222 BFGS: 227 13:11:29 -454.090194 28.058481 BFGS: 228 13:11:31 -454.481718 28.312689 BFGS: 229 13:11:33 -454.875162 28.555758 BFGS: 230 13:11:35 -455.270805 28.787618 BFGS: 231 13:11:37 -455.668918 29.008210 BFGS: 232 13:11:39 -456.069762 29.217485 BFGS: 233 13:11:42 -456.473584 29.415403 BFGS: 234 13:11:44 -456.881340 29.601106 BFGS: 235 13:11:46 -457.291543 29.778787 BFGS: 236 13:11:49 -457.705659 29.964685 BFGS: 237 13:11:51 -458.123706 30.118120 BFGS: 238 13:11:53 -458.545712 30.260391 BFGS: 239 13:11:55 -458.971878 30.391291 BFGS: 240 13:11:58 -459.403114 30.508455 BFGS: 241 13:12:00 -459.837181 30.621219 BFGS: 242 13:12:02 -460.276074 30.720515 BFGS: 243 13:12:04 -460.720229 30.807905 BFGS: 244 13:12:06 -461.168509 30.884978 BFGS: 245 13:12:08 -461.622320 30.946017 BFGS: 246 13:12:10 -462.080207 31.001476 BFGS: 247 13:12:12 -462.543922 31.070849 BFGS: 248 13:12:14 -463.012514 31.102921 BFGS: 249 13:12:16 -463.486389 31.123658 BFGS: 250 13:12:18 -463.965609 31.133093 BFGS: 251 13:12:20 -464.450229 31.131254 BFGS: 252 13:12:22 -464.940525 31.117306 BFGS: 253 13:12:24 -465.435209 31.094800 BFGS: 254 13:12:27 -465.934381 31.064778 BFGS: 255 13:12:28 -466.439318 31.021751 BFGS: 256 13:12:30 -466.949878 30.967111 BFGS: 257 13:12:32 -467.466276 30.922781 BFGS: 258 13:12:34 -467.988161 30.845498 BFGS: 259 13:12:35 -468.515883 30.770680 BFGS: 260 13:12:37 -469.048593 30.672390 BFGS: 261 13:12:39 -469.586887 30.562766 BFGS: 262 13:12:41 -470.130720 30.441984 BFGS: 263 13:12:42 -470.680623 30.309218 BFGS: 264 13:12:44 -471.234390 30.167904 BFGS: 265 13:12:46 -471.792380 30.018318 BFGS: 266 13:12:48 -472.355934 29.856480 BFGS: 267 13:12:49 -472.924885 29.683282 BFGS: 268 13:12:51 -473.499138 29.498953 BFGS: 269 13:12:53 -474.079352 29.303566 BFGS: 270 13:12:55 -474.662627 29.100027 BFGS: 271 13:12:57 -475.251098 28.988968 BFGS: 272 13:13:00 -475.844565 28.955951 BFGS: 273 13:13:02 -476.442889 28.909067 BFGS: 274 13:13:04 -477.045936 28.848153 BFGS: 275 13:13:06 -477.653825 28.780241 BFGS: 276 13:13:08 -478.265675 28.692067 BFGS: 277 13:13:10 -478.881815 28.589431 BFGS: 278 13:13:12 -479.502070 28.472249 BFGS: 279 13:13:14 -480.126251 28.340414 BFGS: 280 13:13:16 -480.754151 28.193818 BFGS: 281 13:13:17 -481.385548 28.032357 BFGS: 282 13:13:19 -482.020201 27.855927 BFGS: 283 13:13:21 -482.658402 27.673212 BFGS: 284 13:13:23 -483.298247 27.468284 BFGS: 285 13:13:25 -483.940610 27.248232 BFGS: 286 13:13:27 -484.585161 27.012849 BFGS: 287 13:13:29 -485.231559 26.762033 BFGS: 288 13:13:31 -485.879447 26.495714 BFGS: 289 13:13:33 -486.528444 26.213842 BFGS: 290 13:13:35 -487.178146 25.916384 BFGS: 291 13:13:37 -487.828127 25.603317 BFGS: 292 13:13:39 -488.477935 25.274637 BFGS: 293 13:13:41 -489.127093 24.930352 BFGS: 294 13:13:43 -489.775099 24.570491 BFGS: 295 13:13:45 -490.421424 24.195097 BFGS: 296 13:13:46 -491.065515 23.804234 BFGS: 297 13:13:48 -491.706793 23.397984 BFGS: 298 13:13:50 -492.344653 22.976452 BFGS: 299 13:13:52 -492.978465 22.539761 BFGS: 300 13:13:54 -493.607575 22.088056 BFGS: 301 13:13:56 -494.231303 21.621505 BFGS: 302 13:13:58 -494.848948 21.140296 BFGS: 303 13:14:00 -495.460816 20.651716 BFGS: 304 13:14:02 -496.063152 20.145492 BFGS: 305 13:14:03 -496.657350 19.625194 BFGS: 306 13:14:05 -497.242624 19.091059 BFGS: 307 13:14:07 -497.818175 18.543364 BFGS: 308 13:14:08 -498.383190 17.982410 BFGS: 309 13:14:10 -498.936846 17.408519 BFGS: 310 13:14:12 -499.478307 16.822027 BFGS: 311 13:14:14 -500.006800 16.195091 BFGS: 312 13:14:16 -500.518795 15.589038 BFGS: 313 13:14:18 -501.016377 14.972010 BFGS: 314 13:14:20 -501.498642 14.343949 BFGS: 315 13:14:22 -501.964712 13.705031 BFGS: 316 13:14:24 -502.413726 13.055523 BFGS: 317 13:14:26 -502.844828 12.395725 BFGS: 318 13:14:28 -503.257171 11.725938 BFGS: 319 13:14:29 -503.650028 11.054765 BFGS: 320 13:14:31 -504.022662 10.378280 BFGS: 321 13:14:33 -504.372882 9.692602 BFGS: 322 13:14:35 -504.701524 8.997366 BFGS: 323 13:14:37 -505.007770 8.292661 BFGS: 324 13:14:39 -505.290850 7.582183 BFGS: 325 13:14:41 -505.549608 6.863610 BFGS: 326 13:14:43 -505.783692 6.134943 BFGS: 327 13:14:44 -505.992235 5.395395 BFGS: 328 13:14:46 -506.174324 4.643720 BFGS: 329 13:14:48 -506.328976 3.877916 BFGS: 330 13:14:50 -506.455081 3.094641 BFGS: 331 13:14:52 -506.551304 2.287875 BFGS: 332 13:14:54 -506.615860 1.444970 BFGS: 333 13:14:56 -506.646085 0.556333 BFGS: 334 13:14:57 -506.648471 0.313775 BFGS: 335 13:14:59 -506.650201 0.163638 BFGS: 336 13:15:01 -506.652881 0.125206 BFGS: 337 13:15:03 -506.653805 0.057157 BFGS: 338 13:15:04 -506.653961 0.014545 BFGS: 339 13:15:06 -506.653968 0.005978 BFGS: 340 13:15:08 -506.653968 0.003194 BFGS: 341 13:15:09 -506.653968 0.000877 BFGS: 342 13:15:11 -506.653968 0.000109 BFGS: 343 13:15:13 -506.653968 0.000007 BFGS: 344 13:15:15 -506.653968 0.000001 BFGS: 345 13:15:17 -506.653968 0.000000 BFGS: 346 13:15:19 -506.653968 0.000000 Minimization converged after 346 steps. Maximum force component: 1.0614976747618646e-09 eV/Angstrom Maximum stress component: 1.0063652787691465e-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 = [[0.00000000e+00 1.11830821e-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([[2.304330960111289, -1.186086159758566e-16, 2.877765256370875e-15], [-1.1521654800556445, 1.9956091501833373, 6.924208194340606e-15], [4.099579001167773e-15, 5.2059193151958364e-15, 12.022248034930465]]) forces = [[ 5.65536722e-30 -1.39934048e-30 1.01161402e-28] [ 3.23163841e-30 -3.48455294e-44 -8.00861102e-29] [ 1.21186440e-29 1.39934048e-30 2.10752922e-30] [-4.03954802e-30 2.79868096e-30 -3.37204674e-29] [ 1.29265537e-29 4.31399370e-44 1.01161402e-28] [-2.73093131e-44 -3.46791903e-44 -8.00861102e-29] [ 1.06149767e-09 -5.46822300e-26 1.32567737e-24] [-5.30748837e-10 9.19283952e-10 3.18965097e-24] [-5.30748837e-10 -9.19283952e-10 -4.51529461e-24] [ 1.06149767e-09 -5.47270089e-26 1.32568580e-24] [-5.30748837e-10 9.19283952e-10 3.18968890e-24] [-5.30748837e-10 -9.19283952e-10 -4.51523139e-24] [ 1.06149767e-09 -5.47270089e-26 1.32564365e-24] [-5.30748837e-10 9.19283952e-10 3.18969312e-24] [-5.30748837e-10 -9.19283952e-10 -4.51531147e-24] [-1.06149767e-09 5.47270089e-26 -1.32558464e-24] [ 5.30748837e-10 -9.19283952e-10 -3.18965518e-24] [ 5.30748837e-10 9.19283952e-10 4.51531147e-24] [-1.06149767e-09 5.46374511e-26 -1.32557621e-24] [ 5.30748837e-10 -9.19283952e-10 -3.18961725e-24] [ 5.30748837e-10 9.19283952e-10 4.51526932e-24] [-1.06149767e-09 5.47270089e-26 -1.32558464e-24] [ 5.30748837e-10 -9.19283952e-10 -3.18964254e-24] [ 5.30748837e-10 9.19283952e-10 4.51529356e-24]] stress = [ 1.00636528e-10 1.00636528e-10 3.82402227e-11 -3.32041848e-25 1.39990804e-25 -3.92358354e-27] energy per atom = -21.110582000490542 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0