element(s): ['Mn', 'O'] AFLOW prototype label: AB2_mC18_12_ai_3i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.0351', '0.20899032', '0.32098097', '91.2046', '0.65815825', '0.5079558', '0.4442905', '0.211193', '0.89275409', '0.71959607', '0.77666961', '0.28890324'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mn', 'Mn', 'O', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.34184175 0. 0.4920442 ] [0.5557095 0. 0.788807 ] [0.10724591 0. 0.28040393] [0.22333039 0. 0.71109676]] spacegroup = 12 cell = [[14.0351, 0, 0], [0, 2.9332, 0], [-0.094707206527557, 0, 4.5040043899881]] ========================================= Step Time Energy fmax BFGS: 0 13:29:32 -85.267998 7.0797 BFGS: 1 13:29:32 -87.445121 5.2328 BFGS: 2 13:29:32 -89.161584 4.0870 BFGS: 3 13:29:32 -90.673811 3.3095 BFGS: 4 13:29:32 -92.034034 2.8001 BFGS: 5 13:29:32 -93.076965 2.1701 BFGS: 6 13:29:32 -93.942952 1.9429 BFGS: 7 13:29:32 -94.638604 2.1355 BFGS: 8 13:29:32 -95.240521 2.8451 BFGS: 9 13:29:32 -95.832003 3.5213 BFGS: 10 13:29:32 -96.446832 4.1412 BFGS: 11 13:29:32 -97.073512 4.7109 BFGS: 12 13:29:32 -97.807207 5.2054 BFGS: 13 13:29:32 -98.660955 5.6355 BFGS: 14 13:29:32 -99.632819 6.0378 BFGS: 15 13:29:32 -100.720392 6.4060 BFGS: 16 13:29:32 -101.931058 6.7720 BFGS: 17 13:29:32 -103.279050 7.1409 BFGS: 18 13:29:32 -104.785422 7.5164 BFGS: 19 13:29:32 -106.481353 7.9109 BFGS: 20 13:29:32 -108.408897 8.3310 BFGS: 21 13:29:32 -110.627068 8.7943 BFGS: 22 13:29:32 -113.206891 9.2950 BFGS: 23 13:29:32 -116.246765 9.8538 BFGS: 24 13:29:32 -119.876309 10.4894 BFGS: 25 13:29:32 -124.260206 11.1710 BFGS: 26 13:29:32 -129.585871 11.8599 BFGS: 27 13:29:32 -135.817065 12.2401 BFGS: 28 13:29:32 -141.508166 11.8248 BFGS: 29 13:29:33 -145.494135 10.8767 BFGS: 30 13:29:33 -148.364693 10.0321 BFGS: 31 13:29:33 -150.978790 10.0829 BFGS: 32 13:29:33 -153.391578 10.2220 BFGS: 33 13:29:33 -155.539524 10.3082 BFGS: 34 13:29:33 -157.432657 10.3679 BFGS: 35 13:29:33 -159.197163 10.4436 BFGS: 36 13:29:33 -160.870515 10.5236 BFGS: 37 13:29:33 -162.515458 10.6323 BFGS: 38 13:29:33 -164.149357 10.7692 BFGS: 39 13:29:33 -165.781619 10.9422 BFGS: 40 13:29:33 -167.409958 11.5570 BFGS: 41 13:29:33 -169.030136 12.3631 BFGS: 42 13:29:33 -170.627786 13.1665 BFGS: 43 13:29:33 -172.183825 13.9503 BFGS: 44 13:29:33 -173.685278 14.7115 BFGS: 45 13:29:33 -175.125343 15.4357 BFGS: 46 13:29:33 -176.505660 16.1167 BFGS: 47 13:29:33 -177.829585 16.7686 BFGS: 48 13:29:33 -179.101558 17.3747 BFGS: 49 13:29:33 -180.327660 17.9325 BFGS: 50 13:29:33 -181.513876 18.4531 BFGS: 51 13:29:33 -182.665281 18.9303 BFGS: 52 13:29:33 -183.786905 19.3677 BFGS: 53 13:29:33 -184.883794 19.7614 BFGS: 54 13:29:33 -185.957547 20.1116 BFGS: 55 13:29:33 -187.010690 20.4190 BFGS: 56 13:29:33 -188.044932 20.6829 BFGS: 57 13:29:33 -189.061103 20.9142 BFGS: 58 13:29:33 -190.062702 21.0973 BFGS: 59 13:29:33 -191.047905 21.2257 BFGS: 60 13:29:34 -192.015791 21.3178 BFGS: 61 13:29:34 -192.966577 21.3595 BFGS: 62 13:29:34 -193.900069 21.3640 BFGS: 63 13:29:34 -194.815747 21.3163 BFGS: 64 13:29:34 -195.714310 21.2327 BFGS: 65 13:29:34 -196.595206 21.0969 BFGS: 66 13:29:34 -197.457760 20.9233 BFGS: 67 13:29:34 -198.301637 20.6911 BFGS: 68 13:29:34 -199.127728 20.4262 BFGS: 69 13:29:34 -199.933083 20.0924 BFGS: 70 13:29:34 -200.688681 19.7559 BFGS: 71 13:29:34 -201.394550 19.3559 BFGS: 72 13:29:34 -202.058011 18.9880 BFGS: 73 13:29:34 -202.678936 18.5382 BFGS: 74 13:29:34 -203.269300 18.1588 BFGS: 75 13:29:34 -203.826037 17.6829 BFGS: 76 13:29:34 -204.362431 17.3004 BFGS: 77 13:29:34 -204.875268 16.8523 BFGS: 78 13:29:34 -205.374663 16.4520 BFGS: 79 13:29:34 -205.859852 16.0423 BFGS: 80 13:29:34 -206.336934 15.6451 BFGS: 81 13:29:35 -206.806305 15.2671 BFGS: 82 13:29:35 -207.271629 14.8901 BFGS: 83 13:29:35 -207.733197 14.5391 BFGS: 84 13:29:35 -208.193724 14.1811 BFGS: 85 13:29:35 -208.652588 13.8553 BFGS: 86 13:29:35 -209.111813 13.5284 BFGS: 87 13:29:35 -209.571644 13.2235 BFGS: 88 13:29:35 -210.032283 12.9215 BFGS: 89 13:29:35 -210.494191 12.6375 BFGS: 90 13:29:35 -210.957580 12.3561 BFGS: 91 13:29:35 -211.421956 12.0880 BFGS: 92 13:29:35 -211.887740 11.8276 BFGS: 93 13:29:35 -212.355003 11.7138 BFGS: 94 13:29:35 -212.824355 11.6541 BFGS: 95 13:29:35 -213.296698 11.5966 BFGS: 96 13:29:35 -213.770531 11.5392 BFGS: 97 13:29:35 -214.246419 11.4836 BFGS: 98 13:29:35 -214.723623 11.4271 BFGS: 99 13:29:35 -215.202523 11.3727 BFGS: 100 13:29:35 -215.683003 11.3187 BFGS: 101 13:29:35 -216.165119 11.2631 BFGS: 102 13:29:35 -216.648620 11.2075 BFGS: 103 13:29:35 -217.133251 11.1492 BFGS: 104 13:29:35 -217.618967 11.0882 BFGS: 105 13:29:35 -218.105331 11.0236 BFGS: 106 13:29:35 -218.592150 10.9555 BFGS: 107 13:29:35 -219.079304 10.8833 BFGS: 108 13:29:36 -219.566120 10.8040 BFGS: 109 13:29:36 -220.052588 10.7178 BFGS: 110 13:29:36 -220.538209 10.6236 BFGS: 111 13:29:36 -221.022736 10.5232 BFGS: 112 13:29:36 -221.505981 10.4158 BFGS: 113 13:29:36 -221.987533 10.2967 BFGS: 114 13:29:36 -222.467833 10.1683 BFGS: 115 13:29:36 -222.946822 10.0278 BFGS: 116 13:29:36 -223.424561 9.8751 BFGS: 117 13:29:36 -223.902149 9.7091 BFGS: 118 13:29:36 -224.381241 9.5292 BFGS: 119 13:29:36 -224.860499 9.3409 BFGS: 120 13:29:36 -225.342972 9.1487 BFGS: 121 13:29:36 -225.830821 9.1168 BFGS: 122 13:29:37 -226.323797 9.0921 BFGS: 123 13:29:37 -226.826780 9.0639 BFGS: 124 13:29:37 -227.339826 9.0478 BFGS: 125 13:29:37 -227.866787 9.0453 BFGS: 126 13:29:37 -228.407938 8.9659 BFGS: 127 13:29:37 -228.967411 8.8996 BFGS: 128 13:29:37 -229.542985 8.7247 BFGS: 129 13:29:37 -230.134046 8.5755 BFGS: 130 13:29:37 -230.738100 8.2922 BFGS: 131 13:29:38 -231.344010 8.0306 BFGS: 132 13:29:38 -231.901942 7.6708 BFGS: 133 13:29:38 -232.431225 7.3386 BFGS: 134 13:29:38 -232.909289 6.9530 BFGS: 135 13:29:38 -233.360827 6.5860 BFGS: 136 13:29:38 -233.766944 6.2089 BFGS: 137 13:29:38 -234.147943 5.8268 BFGS: 138 13:29:38 -234.493727 5.4772 BFGS: 139 13:29:39 -234.815896 5.1069 BFGS: 140 13:29:39 -235.111385 4.7767 BFGS: 141 13:29:39 -235.385916 4.4380 BFGS: 142 13:29:39 -235.640039 4.1319 BFGS: 143 13:29:39 -235.876263 3.8206 BFGS: 144 13:29:39 -236.096226 3.5372 BFGS: 145 13:29:39 -236.301361 3.2547 BFGS: 146 13:29:39 -236.493233 2.9978 BFGS: 147 13:29:40 -236.672765 2.7428 BFGS: 148 13:29:40 -236.841452 2.5174 BFGS: 149 13:29:40 -237.000024 2.2919 BFGS: 150 13:29:40 -237.149593 2.0809 BFGS: 151 13:29:40 -237.290451 1.8714 BFGS: 152 13:29:40 -237.423507 1.8470 BFGS: 153 13:29:40 -237.549230 1.8298 BFGS: 154 13:29:41 -237.668203 1.8062 BFGS: 155 13:29:41 -237.780463 1.7795 BFGS: 156 13:29:41 -237.887074 1.7466 BFGS: 157 13:29:41 -237.987638 1.7177 BFGS: 158 13:29:41 -238.083412 1.6781 BFGS: 159 13:29:42 -238.173748 1.6332 BFGS: 160 13:29:42 -238.259687 1.5829 BFGS: 161 13:29:42 -238.340605 1.5335 BFGS: 162 13:29:42 -238.417594 1.4707 BFGS: 163 13:29:42 -238.490157 1.4159 BFGS: 164 13:29:42 -238.559295 1.4063 BFGS: 165 13:29:43 -238.624117 1.4021 BFGS: 166 13:29:43 -238.685630 1.3897 BFGS: 167 13:29:43 -238.743677 1.3684 BFGS: 168 13:29:43 -238.798512 1.3401 BFGS: 169 13:29:43 -238.850170 1.3001 BFGS: 170 13:29:43 -238.898911 1.2571 BFGS: 171 13:29:44 -238.944788 1.2061 BFGS: 172 13:29:44 -238.988052 1.1498 BFGS: 173 13:29:44 -239.028730 1.0852 BFGS: 174 13:29:44 -239.067069 1.0169 BFGS: 175 13:29:44 -239.103140 0.9423 BFGS: 176 13:29:44 -239.137170 0.8650 BFGS: 177 13:29:44 -239.169163 0.8063 BFGS: 178 13:29:44 -239.199383 0.7793 BFGS: 179 13:29:45 -239.228480 0.7518 BFGS: 180 13:29:45 -239.255625 0.7253 BFGS: 181 13:29:45 -239.281917 0.6904 BFGS: 182 13:29:45 -239.306572 0.7659 BFGS: 183 13:29:45 -239.330491 0.8020 BFGS: 184 13:29:45 -239.353385 0.8926 BFGS: 185 13:29:45 -239.375975 0.9495 BFGS: 186 13:29:45 -239.397696 1.0188 BFGS: 187 13:29:46 -239.419431 1.1128 BFGS: 188 13:29:46 -239.440541 1.1475 BFGS: 189 13:29:46 -239.461988 1.2624 BFGS: 190 13:29:46 -239.483387 1.2840 BFGS: 191 13:29:46 -239.504864 1.4005 BFGS: 192 13:29:46 -239.526345 1.4323 BFGS: 193 13:29:46 -239.548001 1.5434 BFGS: 194 13:29:47 -239.569741 1.5957 BFGS: 195 13:29:47 -239.591202 1.7056 BFGS: 196 13:29:47 -239.612544 1.7848 BFGS: 197 13:29:47 -239.633999 1.8941 BFGS: 198 13:29:47 -239.655215 1.9967 BFGS: 199 13:29:47 -239.676528 2.1129 BFGS: 200 13:29:47 -239.698244 2.2289 BFGS: 201 13:29:48 -239.720274 2.3530 BFGS: 202 13:29:48 -239.743878 2.4656 BFGS: 203 13:29:48 -239.769753 2.5971 BFGS: 204 13:29:48 -239.799261 2.7102 BFGS: 205 13:29:48 -239.831528 2.8604 BFGS: 206 13:29:48 -239.867964 2.9627 BFGS: 207 13:29:48 -239.907047 3.1650 BFGS: 208 13:29:49 -239.188043 11.9092 BFGS: 209 13:29:49 -239.805269 6.7811 BFGS: 210 13:29:49 -239.973142 4.8108 BFGS: 211 13:29:49 -240.081198 3.9073 BFGS: 212 13:29:49 -240.172215 3.4706 BFGS: 213 13:29:49 -240.255757 3.4354 BFGS: 214 13:29:49 -240.334972 3.4831 BFGS: 215 13:29:50 -240.411196 3.5859 BFGS: 216 13:29:50 -240.485156 3.7385 BFGS: 217 13:29:50 -240.557022 3.9300 BFGS: 218 13:29:50 -240.626945 4.1547 BFGS: 219 13:29:50 -240.694796 4.4087 BFGS: 220 13:29:50 -240.760801 4.6769 BFGS: 221 13:29:50 -240.824978 4.9787 BFGS: 222 13:29:51 -240.887436 5.2901 BFGS: 223 13:29:51 -240.948437 5.6173 BFGS: 224 13:29:51 -241.008302 5.9531 BFGS: 225 13:29:51 -241.067606 6.2858 BFGS: 226 13:29:51 -241.126244 6.6442 BFGS: 227 13:29:51 -241.184639 6.9898 BFGS: 228 13:29:51 -241.243126 7.3413 BFGS: 229 13:29:52 -241.302172 7.6893 BFGS: 230 13:29:52 -241.362265 8.0330 BFGS: 231 13:29:52 -241.424029 8.3698 BFGS: 232 13:29:52 -241.487191 8.7006 BFGS: 233 13:29:52 -241.552062 9.0232 BFGS: 234 13:29:52 -241.618933 9.3498 BFGS: 235 13:29:53 -241.687517 9.6378 BFGS: 236 13:29:53 -241.758625 9.9551 BFGS: 237 13:29:53 -241.831688 10.2494 BFGS: 238 13:29:53 -241.907184 10.5513 BFGS: 239 13:29:53 -241.985155 10.8445 BFGS: 240 13:29:53 -242.065488 11.1408 BFGS: 241 13:29:53 -242.148055 11.4291 BFGS: 242 13:29:54 -242.232856 11.7205 BFGS: 243 13:29:54 -242.319509 12.0131 BFGS: 244 13:29:54 -242.407882 12.3081 BFGS: 245 13:29:54 -242.497827 12.6033 BFGS: 246 13:29:54 -242.590957 12.9092 BFGS: 247 13:29:55 -242.688803 13.2105 BFGS: 248 13:29:55 -242.792700 13.5073 BFGS: 249 13:29:55 -242.904496 13.8023 BFGS: 250 13:29:55 -243.027642 14.0924 BFGS: 251 13:29:55 -243.163419 14.3705 BFGS: 252 13:29:56 -243.312756 14.6456 BFGS: 253 13:29:56 -243.477939 14.9175 BFGS: 254 13:29:56 -243.661981 15.1780 BFGS: 255 13:29:56 -243.867778 15.4451 BFGS: 256 13:29:56 -244.097983 15.7049 BFGS: 257 13:29:57 -244.356004 15.9577 BFGS: 258 13:29:57 -244.645082 16.2130 BFGS: 259 13:29:57 -244.969488 16.4644 BFGS: 260 13:29:57 -245.333051 16.7164 BFGS: 261 13:29:58 -245.740058 16.9585 BFGS: 262 13:29:58 -246.195193 17.1943 BFGS: 263 13:29:58 -246.700594 17.4299 BFGS: 264 13:29:58 -247.259303 17.6567 BFGS: 265 13:29:58 -247.873094 17.8571 BFGS: 266 13:29:59 -248.540187 18.0375 BFGS: 267 13:29:59 -249.258448 18.1895 BFGS: 268 13:29:59 -250.019234 18.2974 BFGS: 269 13:29:59 -250.809548 18.3532 BFGS: 270 13:29:59 -251.613009 18.3445 BFGS: 271 13:30:00 -252.403857 18.2885 BFGS: 272 13:30:00 -253.170879 18.1103 BFGS: 273 13:30:00 -253.890253 17.9043 BFGS: 274 13:30:00 -254.567104 17.5373 BFGS: 275 13:30:00 -255.184942 17.1254 BFGS: 276 13:30:01 -255.750393 16.6018 BFGS: 277 13:30:01 -256.264972 16.0358 BFGS: 278 13:30:01 -256.740377 15.3989 BFGS: 279 13:30:01 -257.187257 14.7407 BFGS: 280 13:30:01 -257.619615 14.0415 BFGS: 281 13:30:01 -258.045240 13.8384 BFGS: 282 13:30:02 -258.476794 13.7655 BFGS: 283 13:30:02 -258.917118 13.6678 BFGS: 284 13:30:02 -259.372554 13.5421 BFGS: 285 13:30:02 -259.842910 13.3867 BFGS: 286 13:30:03 -260.324469 13.2034 BFGS: 287 13:30:03 -260.792345 12.9951 BFGS: 288 13:30:03 -261.251620 12.7648 BFGS: 289 13:30:03 -261.703936 12.5101 BFGS: 290 13:30:03 -262.152294 12.2335 BFGS: 291 13:30:04 -262.596307 11.9288 BFGS: 292 13:30:04 -263.040473 11.6019 BFGS: 293 13:30:04 -263.482085 11.2517 BFGS: 294 13:30:04 -263.926328 10.8789 BFGS: 295 13:30:04 -264.370783 10.4758 BFGS: 296 13:30:04 -264.818638 10.0439 BFGS: 297 13:30:04 -265.268499 9.5874 BFGS: 298 13:30:04 -265.723232 9.1029 BFGS: 299 13:30:04 -266.179683 8.5945 BFGS: 300 13:30:04 -266.640279 8.0633 BFGS: 301 13:30:05 -267.098330 7.5022 BFGS: 302 13:30:05 -267.558185 6.9289 BFGS: 303 13:30:05 -268.004865 6.3259 BFGS: 304 13:30:05 -268.447722 5.7306 BFGS: 305 13:30:05 -268.856251 5.4598 BFGS: 306 13:30:05 -269.226060 5.2172 BFGS: 307 13:30:05 -269.498018 5.7908 BFGS: 308 13:30:05 -269.724438 5.7960 BFGS: 309 13:30:05 -269.901840 6.2750 BFGS: 310 13:30:05 -270.066235 6.4690 BFGS: 311 13:30:05 -270.222593 6.6863 BFGS: 312 13:30:05 -270.378642 6.8079 BFGS: 313 13:30:05 -270.534652 6.8844 BFGS: 314 13:30:05 -270.691295 6.9095 BFGS: 315 13:30:05 -270.848163 6.8966 BFGS: 316 13:30:05 -271.005063 6.8524 BFGS: 317 13:30:05 -271.161328 6.7856 BFGS: 318 13:30:05 -271.316657 6.6972 BFGS: 319 13:30:05 -271.470703 6.5930 BFGS: 320 13:30:05 -271.623106 6.4755 BFGS: 321 13:30:05 -271.773600 6.3468 BFGS: 322 13:30:05 -271.921909 6.2092 BFGS: 323 13:30:06 -272.067719 6.0665 BFGS: 324 13:30:06 -272.210636 5.9160 BFGS: 325 13:30:06 -272.350403 5.7632 BFGS: 326 13:30:06 -272.486238 5.6046 BFGS: 327 13:30:06 -272.618184 5.4528 BFGS: 328 13:30:06 -272.745585 5.3010 BFGS: 329 13:30:06 -272.867711 5.1531 BFGS: 330 13:30:06 -272.984005 5.0188 BFGS: 331 13:30:06 -273.093777 4.8931 BFGS: 332 13:30:06 -273.195570 4.7860 BFGS: 333 13:30:06 -273.280950 4.7001 BFGS: 334 13:30:06 -273.352434 4.6350 BFGS: 335 13:30:06 -273.412495 4.5717 BFGS: 336 13:30:06 -273.463572 4.6686 BFGS: 337 13:30:06 -273.508107 4.8105 BFGS: 338 13:30:07 -273.548376 4.8623 BFGS: 339 13:30:07 -273.587043 4.7885 BFGS: 340 13:30:07 -273.625772 4.5482 BFGS: 341 13:30:07 -273.667660 4.0054 BFGS: 342 13:30:07 -273.700270 3.3724 BFGS: 343 13:30:07 -273.737020 2.6155 BFGS: 344 13:30:07 -273.767906 1.9742 BFGS: 345 13:30:07 -273.800371 1.5675 BFGS: 346 13:30:07 -273.835852 1.2671 BFGS: 347 13:30:07 -273.862849 1.1226 BFGS: 348 13:30:07 -273.886917 1.1619 BFGS: 349 13:30:07 -273.908270 1.1599 BFGS: 350 13:30:07 -273.926674 1.1245 BFGS: 351 13:30:07 -273.942387 1.0232 BFGS: 352 13:30:07 -273.957034 0.8396 BFGS: 353 13:30:07 -273.969017 0.7209 BFGS: 354 13:30:07 -273.985666 0.7384 BFGS: 355 13:30:08 -273.995159 0.5828 BFGS: 356 13:30:08 -274.001657 0.5178 BFGS: 357 13:30:08 -274.008069 0.3869 BFGS: 358 13:30:08 -274.016859 0.3436 BFGS: 359 13:30:08 -274.024413 0.2985 BFGS: 360 13:30:08 -274.027396 0.1849 BFGS: 361 13:30:08 -274.027923 0.0837 BFGS: 362 13:30:08 -274.028022 0.0571 BFGS: 363 13:30:08 -274.028066 0.0547 BFGS: 364 13:30:08 -274.028093 0.0495 BFGS: 365 13:30:08 -274.028110 0.0376 BFGS: 366 13:30:08 -274.028123 0.0215 BFGS: 367 13:30:08 -274.028129 0.0092 BFGS: 368 13:30:08 -274.028132 0.0047 BFGS: 369 13:30:08 -274.028133 0.0030 BFGS: 370 13:30:08 -274.028133 0.0009 BFGS: 371 13:30:08 -274.028133 0.0003 BFGS: 372 13:30:09 -274.028133 0.0001 BFGS: 373 13:30:09 -274.028133 0.0000 BFGS: 374 13:30:09 -274.028133 0.0000 BFGS: 375 13:30:09 -274.028133 0.0000 BFGS: 376 13:30:09 -274.028133 0.0000 BFGS: 377 13:30:09 -274.028133 0.0000 BFGS: 378 13:30:09 -274.028133 0.0000 BFGS: 379 13:30:09 -274.028133 0.0000 Minimization converged after 379 steps. Maximum force component: 6.042056500795512e-09 eV/Angstrom Maximum stress component: 1.3503843492992613e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 1.82391223e-16] [3.50249012e-01 2.23126191e-31 5.75997903e-01] [6.49750988e-01 1.24688165e-31 4.24002097e-01] [8.50249012e-01 5.00000000e-01 5.75997903e-01] [1.49750988e-01 5.00000000e-01 4.24002097e-01] [5.57625790e-01 2.04751093e-31 6.63210667e-01] [4.42374210e-01 2.10001121e-32 3.36789333e-01] [5.76257901e-02 5.00000000e-01 6.63210667e-01] [9.42374210e-01 5.00000000e-01 3.36789333e-01] [2.34722145e-01 6.30003362e-32 3.28867711e-01] [7.65277855e-01 2.96626583e-31 6.71132289e-01] [7.34722145e-01 5.00000000e-01 3.28867711e-01] [2.65277855e-01 5.00000000e-01 6.71132289e-01] [2.51291952e-01 1.39125742e-31 8.73612328e-01] [7.48708048e-01 2.90064048e-31 1.26387672e-01] [7.51291952e-01 5.00000000e-01 8.73612328e-01] [2.48708048e-01 5.00000000e-01 1.26387672e-01]] cellpar = Cell([[17.239787905579387, -2.13303240524383e-16, -5.345427629284836], [-4.516893285575371e-17, 2.3477877851045412, -3.7070253796244544e-17], [-0.2740682479716739, -5.918469971738712e-17, 2.519795320108108]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.19660356e-09 -6.37321970e-26 -5.02492985e-11] [-3.19660356e-09 6.37321970e-26 5.02492985e-11] [ 3.19660356e-09 -6.37321970e-26 -5.02492985e-11] [-3.19660356e-09 6.37321970e-26 5.02492985e-11] [-1.91615997e-10 2.02877523e-27 7.27217867e-11] [ 1.91615997e-10 -2.02877523e-27 -7.27217867e-11] [-1.91615997e-10 2.02877523e-27 7.27217867e-11] [ 1.91615997e-10 -2.02877523e-27 -7.27217867e-11] [ 5.72316523e-10 1.43641277e-25 -6.04205650e-09] [-5.72316523e-10 -1.43641277e-25 6.04205650e-09] [ 5.72316523e-10 1.43641277e-25 -6.04205650e-09] [-5.72316523e-10 -1.43641277e-25 6.04205650e-09] [ 1.51270700e-09 -7.99921194e-26 1.91520386e-09] [-1.51270700e-09 7.99921194e-26 -1.91520386e-09] [ 1.51270700e-09 -7.99921194e-26 1.91520386e-09] [-1.51270700e-09 7.99921194e-26 -1.91520386e-09]] stress = [-9.01659352e-11 -2.08930495e-11 -2.86435134e-12 -2.58042738e-27 -1.35038435e-10 -9.18653110e-28] energy per atom = -15.223785160929168 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0