element(s): ['N', 'O'] AFLOW prototype label: AB2_mP12_11_2e_2ef Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.8376', '1.0021584', '0.94585103', '104.9201', '0.9324253', '0.085002991', '0.24040646', '0.48550579', '0.75463634', '0.13178901', '0.35004723', '0.70827687', '0.8213786', '0.93760542', '0.63517086'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N', 'O', 'O', 'O'] representative atom coordinates = [[0.91499701 0.25 0.9324253 ] [0.51449421 0.25 0.24040646] [0.86821099 0.25 0.75463634] [0.29172313 0.25 0.35004723] [0.36482914 0.93760542 0.8213786 ]] spacegroup = 11 cell = [[5.5215, 0, 0], [0, 5.8502, 0], [1.5030173379858, 0, 5.6407900724734]] ========================================= Step Time Energy fmax BFGS: 0 14:21:23 13.036278 505.454713 BFGS: 1 14:21:23 -44.646301 116.994659 BFGS: 2 14:21:23 -52.740654 125.116365 BFGS: 3 14:21:23 -55.885769 114.037418 BFGS: 4 14:21:23 -60.773985 89.957709 BFGS: 5 14:21:23 -64.506309 72.131228 BFGS: 6 14:21:23 -68.177911 55.048863 BFGS: 7 14:21:23 -71.622893 42.517238 BFGS: 8 14:21:23 -75.042723 34.272175 BFGS: 9 14:21:23 -78.724320 29.736775 BFGS: 10 14:21:23 -82.821606 27.810063 BFGS: 11 14:21:23 -87.368689 27.413850 BFGS: 12 14:21:23 -92.314605 27.020075 BFGS: 13 14:21:23 -97.328254 23.917542 BFGS: 14 14:21:23 -101.196750 16.249737 BFGS: 15 14:21:23 -103.990153 11.433074 BFGS: 16 14:21:23 -106.722419 13.613300 BFGS: 17 14:21:23 -108.905509 19.599798 BFGS: 18 14:21:23 -109.854535 32.263017 BFGS: 19 14:21:23 -111.584772 21.387550 BFGS: 20 14:21:24 -112.787094 14.113174 BFGS: 21 14:21:24 -113.863424 7.539229 BFGS: 22 14:21:24 -114.812117 7.967392 BFGS: 23 14:21:24 -115.660412 13.204946 BFGS: 24 14:21:24 -116.503097 18.234397 BFGS: 25 14:21:24 -117.411283 20.551603 BFGS: 26 14:21:24 -118.694199 22.666075 BFGS: 27 14:21:24 -120.326801 23.117370 BFGS: 28 14:21:24 -122.322997 22.191530 BFGS: 29 14:21:24 -124.690823 22.697208 BFGS: 30 14:21:24 -127.374333 22.683607 BFGS: 31 14:21:24 -130.169066 21.123603 BFGS: 32 14:21:24 -132.510925 15.840052 BFGS: 33 14:21:24 -133.895795 11.102177 BFGS: 34 14:21:24 -134.266630 7.978768 BFGS: 35 14:21:24 -135.079414 14.854550 BFGS: 36 14:21:24 -135.996338 17.935974 BFGS: 37 14:21:24 -137.187877 15.526399 BFGS: 38 14:21:24 -138.091257 16.685413 BFGS: 39 14:21:24 -139.374773 16.332656 BFGS: 40 14:21:24 -140.291037 18.715385 BFGS: 41 14:21:24 -141.128926 20.679460 BFGS: 42 14:21:24 -141.904991 22.340376 BFGS: 43 14:21:24 -142.633985 23.732753 BFGS: 44 14:21:24 -143.326690 24.888975 BFGS: 45 14:21:25 -143.992515 25.849906 BFGS: 46 14:21:26 -144.637348 26.625812 BFGS: 47 14:21:26 -145.268187 27.258165 BFGS: 48 14:21:27 -145.889670 27.768512 BFGS: 49 14:21:28 -146.505840 28.185853 BFGS: 50 14:21:28 -147.119458 28.520466 BFGS: 51 14:21:29 -147.731988 28.789525 BFGS: 52 14:21:29 -148.344375 29.003346 BFGS: 53 14:21:30 -148.957062 29.169088 BFGS: 54 14:21:30 -149.570169 29.291238 BFGS: 55 14:21:31 -150.183741 29.372829 BFGS: 56 14:21:31 -150.797934 29.413325 BFGS: 57 14:21:32 -151.411755 29.427022 BFGS: 58 14:21:33 -152.025866 29.400382 BFGS: 59 14:21:33 -152.639832 29.341148 BFGS: 60 14:21:34 -153.253808 29.252386 BFGS: 61 14:21:34 -153.867232 29.135696 BFGS: 62 14:21:34 -154.480408 28.979866 BFGS: 63 14:21:34 -155.093845 28.813886 BFGS: 64 14:21:34 -155.705019 28.629701 BFGS: 65 14:21:35 -156.316789 28.413243 BFGS: 66 14:21:35 -156.928247 28.155761 BFGS: 67 14:21:35 -157.539027 28.475614 BFGS: 68 14:21:35 -158.148285 29.100081 BFGS: 69 14:21:36 -158.755912 29.669497 BFGS: 70 14:21:36 -159.361750 30.213584 BFGS: 71 14:21:37 -159.965367 30.709046 BFGS: 72 14:21:37 -160.566339 31.176014 BFGS: 73 14:21:38 -161.165925 31.612932 BFGS: 74 14:21:39 -161.761587 32.008134 BFGS: 75 14:21:39 -162.355007 32.369368 BFGS: 76 14:21:40 -162.946946 34.507708 BFGS: 77 14:21:40 -163.537353 36.725229 BFGS: 78 14:21:41 -164.124113 38.903817 BFGS: 79 14:21:41 -164.710213 41.003248 BFGS: 80 14:21:41 -165.293294 43.015672 BFGS: 81 14:21:42 -165.878661 44.913488 BFGS: 82 14:21:42 -166.466889 46.663539 BFGS: 83 14:21:42 -167.059919 48.236256 BFGS: 84 14:21:43 -167.660938 49.617465 BFGS: 85 14:21:43 -168.272922 50.777524 BFGS: 86 14:21:43 -168.899747 51.712295 BFGS: 87 14:21:44 -169.546141 52.424021 BFGS: 88 14:21:44 -170.213522 52.957154 BFGS: 89 14:21:45 -170.895492 53.333125 BFGS: 90 14:21:45 -172.026566 54.197821 BFGS: 91 14:21:46 -173.082067 56.210527 BFGS: 92 14:21:46 -174.411360 58.369822 BFGS: 93 14:21:47 -176.108932 59.765236 BFGS: 94 14:21:47 -177.713708 60.354442 BFGS: 95 14:21:48 -179.142056 60.515781 BFGS: 96 14:21:48 -180.372659 59.877785 BFGS: 97 14:21:49 -181.522574 58.383739 BFGS: 98 14:21:49 -182.649073 56.149010 BFGS: 99 14:21:49 -183.818465 53.396112 BFGS: 100 14:21:50 -184.861677 50.765066 BFGS: 101 14:21:50 -185.834128 48.341659 BFGS: 102 14:21:50 -186.744026 46.112919 BFGS: 103 14:21:51 -187.637562 44.050781 BFGS: 104 14:21:51 -188.494055 42.114349 BFGS: 105 14:21:51 -189.355765 40.329480 BFGS: 106 14:21:52 -190.180493 38.628688 BFGS: 107 14:21:52 -191.022693 37.092793 BFGS: 108 14:21:52 -191.824083 35.591087 BFGS: 109 14:21:53 -192.656457 34.284924 BFGS: 110 14:21:53 -193.441459 32.961726 BFGS: 111 14:21:53 -194.255838 31.838900 BFGS: 112 14:21:54 -195.035907 30.705202 BFGS: 113 14:21:54 -195.836779 29.744140 BFGS: 114 14:21:54 -196.618348 28.799749 BFGS: 115 14:21:54 -197.414846 28.314615 BFGS: 116 14:21:55 -198.206191 30.326950 BFGS: 117 14:21:55 -199.007884 32.512797 BFGS: 118 14:21:56 -199.808661 34.903869 BFGS: 119 14:21:56 -200.614526 37.504980 BFGS: 120 14:21:56 -201.429893 40.251564 BFGS: 121 14:21:56 -202.289831 43.260138 BFGS: 122 14:21:56 -203.189290 46.368948 BFGS: 123 14:21:56 -204.090931 49.326736 BFGS: 124 14:21:56 -204.995601 51.986204 BFGS: 125 14:21:57 -205.940547 54.383587 BFGS: 126 14:21:57 -206.918996 56.468267 BFGS: 127 14:21:57 -207.962414 58.342229 BFGS: 128 14:21:58 -209.063772 59.952227 BFGS: 129 14:21:58 -210.243930 61.398030 BFGS: 130 14:21:59 -211.496788 62.616054 BFGS: 131 14:21:59 -212.835844 63.720580 BFGS: 132 14:22:00 -214.250900 64.621945 BFGS: 133 14:22:00 -215.755759 65.423408 BFGS: 134 14:22:01 -217.341470 66.043217 BFGS: 135 14:22:01 -219.021349 66.579338 BFGS: 136 14:22:01 -220.784206 66.950088 BFGS: 137 14:22:02 -222.639539 67.259444 BFGS: 138 14:22:02 -224.574277 67.419493 BFGS: 139 14:22:02 -226.602277 67.537093 BFGS: 140 14:22:02 -228.708109 67.526256 BFGS: 141 14:22:02 -230.905998 67.490090 BFGS: 142 14:22:02 -233.173936 67.336489 BFGS: 143 14:22:02 -235.534171 67.202751 BFGS: 144 14:22:02 -237.958711 66.966624 BFGS: 145 14:22:02 -240.489188 66.820284 BFGS: 146 14:22:02 -243.080066 66.535792 BFGS: 147 14:22:02 -245.850338 66.500261 BFGS: 148 14:22:02 -248.664296 66.137845 BFGS: 149 14:22:02 -251.448896 65.773916 BFGS: 150 14:22:02 -254.214184 65.338306 BFGS: 151 14:22:02 -256.952883 64.853841 BFGS: 152 14:22:02 -259.556014 64.150096 BFGS: 153 14:22:02 -261.979851 63.179619 BFGS: 154 14:22:02 -264.219762 61.881226 BFGS: 155 14:22:02 -266.350950 60.327921 BFGS: 156 14:22:02 -268.564372 58.440531 BFGS: 157 14:22:02 -270.539231 56.823515 BFGS: 158 14:22:03 -272.426510 55.215754 BFGS: 159 14:22:03 -274.345233 53.686594 BFGS: 160 14:22:03 -276.267066 52.078847 BFGS: 161 14:22:03 -278.201820 50.567384 BFGS: 162 14:22:03 -280.167786 48.955858 BFGS: 163 14:22:03 -282.157483 51.178962 BFGS: 164 14:22:03 -284.173915 55.348603 BFGS: 165 14:22:03 -286.217950 59.333840 BFGS: 166 14:22:03 -288.309399 63.055032 BFGS: 167 14:22:04 -290.418260 66.481906 BFGS: 168 14:22:04 -292.597314 69.485856 BFGS: 169 14:22:04 -294.775385 72.168053 BFGS: 170 14:22:04 -297.101567 74.051587 BFGS: 171 14:22:05 -299.288985 75.908333 BFGS: 172 14:22:05 -301.854077 75.955280 BFGS: 173 14:22:06 -304.005883 76.963437 BFGS: 174 14:22:06 -306.742567 75.065394 BFGS: 175 14:22:06 -309.009874 74.423400 BFGS: 176 14:22:06 -311.724831 71.162512 BFGS: 177 14:22:06 -314.134939 72.296190 BFGS: 178 14:22:06 -316.467319 75.075552 BFGS: 179 14:22:06 -318.485003 76.737249 BFGS: 180 14:22:06 -320.390056 78.707443 BFGS: 181 14:22:06 -322.189300 80.073261 BFGS: 182 14:22:06 -323.970683 81.620041 BFGS: 183 14:22:06 -325.731181 82.876406 BFGS: 184 14:22:07 -327.494816 84.217995 BFGS: 185 14:22:07 -329.269589 85.398719 BFGS: 186 14:22:08 -331.068526 86.620950 BFGS: 187 14:22:08 -332.901148 87.684690 BFGS: 188 14:22:08 -334.808679 88.755944 BFGS: 189 14:22:08 -336.811588 89.516601 BFGS: 190 14:22:08 -338.996494 90.292361 BFGS: 191 14:22:09 -341.452630 90.366299 BFGS: 192 14:22:09 -344.386338 90.250349 BFGS: 193 14:22:09 -347.394802 88.558320 BFGS: 194 14:22:09 -350.350086 86.550293 BFGS: 195 14:22:10 -353.041649 82.736302 BFGS: 196 14:22:11 -355.748710 78.225378 BFGS: 197 14:22:11 -358.059056 71.973000 BFGS: 198 14:22:12 -360.012937 66.745890 BFGS: 199 14:22:12 -361.773042 61.883735 BFGS: 200 14:22:13 -363.572121 57.668570 BFGS: 201 14:22:13 -365.100608 53.952466 BFGS: 202 14:22:13 -366.992604 49.682910 BFGS: 203 14:22:14 -368.612965 48.565893 BFGS: 204 14:22:14 -370.619614 49.295237 BFGS: 205 14:22:15 -372.682483 50.425246 BFGS: 206 14:22:15 -375.069933 52.309123 BFGS: 207 14:22:16 -377.675465 54.596869 BFGS: 208 14:22:17 -380.400365 56.860500 BFGS: 209 14:22:17 -382.989583 58.765819 BFGS: 210 14:22:18 -385.451977 60.051519 BFGS: 211 14:22:18 -387.859029 60.730357 BFGS: 212 14:22:19 -390.236507 60.281109 BFGS: 213 14:22:20 -392.641983 58.575876 BFGS: 214 14:22:20 -395.165958 55.378333 BFGS: 215 14:22:21 -397.519715 57.158192 BFGS: 216 14:22:21 -399.629783 59.061865 BFGS: 217 14:22:22 -401.672135 60.317527 BFGS: 218 14:22:22 -403.774559 60.976695 BFGS: 219 14:22:22 -405.995205 61.105949 BFGS: 220 14:22:23 -408.369233 60.772816 BFGS: 221 14:22:23 -410.872378 60.041128 BFGS: 222 14:22:23 -413.466543 58.999960 BFGS: 223 14:22:23 -416.109147 57.595636 BFGS: 224 14:22:24 -418.819543 56.019306 BFGS: 225 14:22:24 -421.492613 54.301545 BFGS: 226 14:22:24 -424.124459 52.570185 BFGS: 227 14:22:25 -426.605879 50.931455 BFGS: 228 14:22:25 -428.916750 49.464737 BFGS: 229 14:22:25 -430.999469 48.188624 BFGS: 230 14:22:26 -432.993116 46.921474 BFGS: 231 14:22:26 -434.893802 45.660439 BFGS: 232 14:22:26 -436.801882 44.367215 BFGS: 233 14:22:26 -438.944246 43.645039 BFGS: 234 14:22:27 -441.687714 43.283686 BFGS: 235 14:22:27 -444.685361 42.600668 BFGS: 236 14:22:28 -447.817731 43.387954 BFGS: 237 14:22:28 -451.258876 47.244943 BFGS: 238 14:22:29 -454.881987 53.516484 BFGS: 239 14:22:29 -458.071154 58.648566 BFGS: 240 14:22:29 -461.762938 67.956074 BFGS: 241 14:22:30 -465.323625 74.247909 BFGS: 242 14:22:30 -469.786629 84.125282 BFGS: 243 14:22:30 -473.520594 87.689860 BFGS: 244 14:22:31 -476.927488 85.913420 BFGS: 245 14:22:31 -479.795318 82.641756 BFGS: 246 14:22:31 -483.589014 69.784052 BFGS: 247 14:22:31 -489.467683 58.737808 BFGS: 248 14:22:32 -493.580576 55.438720 BFGS: 249 14:22:32 -499.049674 45.017730 BFGS: 250 14:22:32 -501.345995 40.852395 BFGS: 251 14:22:33 -502.781882 37.910167 BFGS: 252 14:22:33 -503.280478 37.797297 BFGS: 253 14:22:34 -503.593529 38.526816 BFGS: 254 14:22:34 -503.989965 42.692814 BFGS: 255 14:22:35 -504.275134 45.299290 BFGS: 256 14:22:35 -504.704343 50.310780 BFGS: 257 14:22:36 -505.152600 51.695088 BFGS: 258 14:22:36 -506.418912 53.770946 BFGS: 259 14:22:37 -508.086546 54.513978 BFGS: 260 14:22:37 -510.164536 53.884518 BFGS: 261 14:22:38 -512.596268 52.131077 BFGS: 262 14:22:38 -515.376996 49.359191 BFGS: 263 14:22:39 -518.421567 45.879956 BFGS: 264 14:22:39 -521.624763 46.888952 BFGS: 265 14:22:40 -524.803028 47.690359 BFGS: 266 14:22:40 -527.801975 47.746596 BFGS: 267 14:22:41 -530.531980 47.608088 BFGS: 268 14:22:41 -532.902376 48.006495 BFGS: 269 14:22:42 -534.969671 50.425988 BFGS: 270 14:22:42 -536.530523 54.644901 BFGS: 271 14:22:43 -537.949965 56.453208 BFGS: 272 14:22:43 -540.161544 60.737515 BFGS: 273 14:22:44 -542.857118 55.759414 BFGS: 274 14:22:44 -547.050799 50.098614 BFGS: 275 14:22:44 -551.537392 43.636740 BFGS: 276 14:22:45 -556.210160 38.213577 BFGS: 277 14:22:45 -561.072647 33.990863 BFGS: 278 14:22:45 -565.932018 30.647203 BFGS: 279 14:22:46 -570.868182 29.045455 BFGS: 280 14:22:46 -575.594034 27.319611 BFGS: 281 14:22:47 -579.790898 26.929892 BFGS: 282 14:22:47 -583.826197 25.075241 BFGS: 283 14:22:48 -586.353429 22.335831 BFGS: 284 14:22:48 -588.235820 21.543363 BFGS: 285 14:22:48 -588.661021 19.051064 BFGS: 286 14:22:49 -588.877775 17.615853 BFGS: 287 14:22:49 -588.987764 17.604890 BFGS: 288 14:22:50 -589.045889 18.635039 BFGS: 289 14:22:50 -589.089113 18.175593 BFGS: 290 14:22:51 -589.123222 16.920507 BFGS: 291 14:22:52 -589.142605 16.013850 BFGS: 292 14:22:52 -589.168362 14.792762 BFGS: 293 14:22:53 -589.199371 13.987414 BFGS: 294 14:22:54 -589.270427 12.751189 BFGS: 295 14:22:54 -589.406707 11.512589 BFGS: 296 14:22:55 -589.699407 9.649429 BFGS: 297 14:22:55 -590.145678 10.445398 BFGS: 298 14:22:55 -590.704496 9.274334 BFGS: 299 14:22:56 -590.932531 7.594991 BFGS: 300 14:22:56 -590.976801 7.133411 BFGS: 301 14:22:57 -590.998827 6.737791 BFGS: 302 14:22:57 -591.006924 6.716849 BFGS: 303 14:22:58 -591.011133 7.039388 BFGS: 304 14:22:58 -591.011209 7.028039 BFGS: 305 14:22:59 -591.011222 7.022770 BFGS: 306 14:22:59 -591.011226 7.020981 BFGS: 307 14:23:00 -591.011256 7.012707 BFGS: 308 14:23:01 -591.011338 6.997641 BFGS: 309 14:23:01 -591.011534 6.973943 BFGS: 310 14:23:02 -591.012024 6.937939 BFGS: 311 14:23:02 -591.013107 6.892390 BFGS: 312 14:23:03 -591.015040 6.859889 BFGS: 313 14:23:03 -591.017213 6.882498 BFGS: 314 14:23:04 -591.018351 6.953666 BFGS: 315 14:23:05 -591.018566 6.999972 BFGS: 316 14:23:05 -591.018586 7.010098 BFGS: 317 14:23:05 -591.018594 7.012622 BFGS: 318 14:23:06 -591.018612 7.015043 BFGS: 319 14:23:06 -591.018638 7.018062 BFGS: 320 14:23:07 -591.018737 7.025265 BFGS: 321 14:23:07 -591.018947 7.036746 BFGS: 322 14:23:08 -591.019481 7.057368 BFGS: 323 14:23:08 -591.020451 7.083941 BFGS: 324 14:23:08 -591.021713 7.103657 BFGS: 325 14:23:09 -591.022506 7.099370 BFGS: 326 14:23:09 -591.022694 7.084233 BFGS: 327 14:23:10 -591.022708 7.078190 BFGS: 328 14:23:10 -591.022711 7.076517 BFGS: 329 14:23:11 -591.022718 7.070566 BFGS: 330 14:23:11 -591.022732 7.064144 BFGS: 331 14:23:12 -591.022769 7.052066 BFGS: 332 14:23:13 -591.022856 7.034571 BFGS: 333 14:23:13 -591.023094 7.004104 BFGS: 334 14:23:14 -591.023701 6.955795 BFGS: 335 14:23:14 -591.025307 6.875516 BFGS: 336 14:23:14 -591.029465 6.745452 BFGS: 337 14:23:15 -591.040266 6.534566 BFGS: 338 14:23:16 -591.067891 6.204790 BFGS: 339 14:23:16 -591.135517 5.749561 BFGS: 340 14:23:16 -591.301003 5.258183 BFGS: 341 14:23:17 -591.663635 5.128905 BFGS: 342 14:23:17 -592.099372 4.891314 BFGS: 343 14:23:17 -592.411469 3.825945 BFGS: 344 14:23:18 -592.528982 1.117630 BFGS: 345 14:23:18 -592.547727 0.563706 BFGS: 346 14:23:19 -592.551791 0.099059 BFGS: 347 14:23:19 -592.551878 0.028443 BFGS: 348 14:23:20 -592.551883 0.009415 BFGS: 349 14:23:20 -592.551883 0.001450 BFGS: 350 14:23:21 -592.551883 0.000257 BFGS: 351 14:23:21 -592.551883 0.000068 BFGS: 352 14:23:22 -592.551883 0.000010 BFGS: 353 14:23:22 -592.551883 0.000001 BFGS: 354 14:23:22 -592.551883 0.000000 BFGS: 355 14:23:23 -592.551883 0.000000 BFGS: 356 14:23:23 -592.551883 0.000000 BFGS: 357 14:23:24 -592.551883 0.000000 Minimization converged after 357 steps. Maximum force component: 3.0013006937579576e-09 eV/Angstrom Maximum stress component: 5.26307067196811e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[9.21353095e-01 2.50000000e-01 9.86310126e-01] [7.86469050e-02 7.50000000e-01 1.36898745e-02] [5.02642505e-01 2.50000000e-01 1.44715280e-01] [4.97357495e-01 7.50000000e-01 8.55284720e-01] [2.59298071e-01 2.50000000e-01 8.38353930e-01] [7.40701929e-01 7.50000000e-01 1.61646070e-01] [5.99054489e-01 2.50000000e-01 5.41052916e-01] [4.00945511e-01 7.50000000e-01 4.58947084e-01] [1.70608924e-01 2.81225725e-04 3.97126923e-01] [8.29391076e-01 5.00281226e-01 6.02873077e-01] [8.29391076e-01 9.99718774e-01 6.02873077e-01] [1.70608924e-01 4.99718774e-01 3.97126923e-01]] cellpar = Cell([[4.327409762415699, 2.5658462327251218e-17, 0.7053933419289684], [2.4518828451817253e-17, 2.398206136249285, -1.4937227182007253e-17], [1.0626953998181075, -5.981824150424275e-18, 2.174190103559564]]) forces = [[-2.61773402e-10 -1.81734406e-26 2.67492205e-09] [ 2.61773402e-10 1.81734406e-26 -2.67492205e-09] [ 1.27711762e-09 2.72131335e-26 -3.00130069e-09] [-1.27711762e-09 -2.72131335e-26 3.00130069e-09] [-5.90237311e-10 -1.98328137e-26 2.56950207e-09] [ 5.90237311e-10 1.98328137e-26 -2.56950207e-09] [-2.33599106e-09 -2.38124414e-26 1.24204791e-09] [ 2.33599106e-09 2.38124414e-26 -1.24204791e-09] [-1.68728520e-09 2.71482558e-09 -1.97296869e-09] [ 1.68728520e-09 2.71482558e-09 1.97296869e-09] [ 1.68728520e-09 -2.71482558e-09 1.97296869e-09] [-1.68728520e-09 -2.71482558e-09 -1.97296869e-09]] stress = [-5.26307067e-10 -2.58118737e-10 1.93033386e-10 -1.18606815e-27 9.48001261e-11 4.34854572e-27] energy per atom = -49.37932361912124 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0