element(s): ['C', 'N'] AFLOW prototype label: AB_oP16_61_c_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.4135', '1.1080689', '1.1273252', '0.91282667', '0.031712263', '0.95422764', '0.7646566', '0.085501238', '0.87642873'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'N'] representative atom coordinates = [[0.91282667 0.03171226 0.95422764] [0.7646566 0.08550124 0.87642873]] spacegroup = 61 cell = [[6.4135, 0, 0], [0, 7.1066, 0], [0, 0, 7.2301]] ========================================= Step Time Energy fmax BFGS: 0 11:00:35 471.420260 949.248706 BFGS: 1 11:00:35 111.426272 266.800415 BFGS: 2 11:00:35 30.316081 225.054972 BFGS: 3 11:00:35 6.869610 193.111772 BFGS: 4 11:00:35 -11.088458 167.009325 BFGS: 5 11:00:35 -28.576481 140.605331 BFGS: 6 11:00:35 -45.380346 114.156753 BFGS: 7 11:00:35 -60.753421 88.588190 BFGS: 8 11:00:35 -73.843274 65.105323 BFGS: 9 11:00:35 -84.259004 44.243154 BFGS: 10 11:00:35 -91.986129 25.767697 BFGS: 11 11:00:35 -96.612572 10.590919 BFGS: 12 11:00:35 -97.649372 4.078134 BFGS: 13 11:00:35 -97.779646 3.628936 BFGS: 14 11:00:35 -97.968281 2.436931 BFGS: 15 11:00:35 -98.129273 1.486405 BFGS: 16 11:00:35 -98.281448 1.345895 BFGS: 17 11:00:35 -98.432031 1.253717 BFGS: 18 11:00:35 -98.583849 1.694931 BFGS: 19 11:00:35 -98.738100 2.352205 BFGS: 20 11:00:35 -98.895241 2.984032 BFGS: 21 11:00:35 -99.055221 3.590889 BFGS: 22 11:00:35 -99.217657 4.181188 BFGS: 23 11:00:35 -99.381848 4.765078 BFGS: 24 11:00:35 -99.546579 5.354388 BFGS: 25 11:00:35 -99.714097 5.941393 BFGS: 26 11:00:35 -99.887425 6.504996 BFGS: 27 11:00:35 -100.069361 7.044137 BFGS: 28 11:00:35 -100.262886 7.534100 BFGS: 29 11:00:35 -100.473318 7.942027 BFGS: 30 11:00:35 -100.707186 8.246522 BFGS: 31 11:00:35 -100.971672 8.396940 BFGS: 32 11:00:35 -101.274922 8.340731 BFGS: 33 11:00:35 -101.622072 8.035073 BFGS: 34 11:00:35 -102.010558 7.476844 BFGS: 35 11:00:35 -102.428047 6.725479 BFGS: 36 11:00:35 -102.856734 5.890858 BFGS: 37 11:00:35 -103.281453 5.088322 BFGS: 38 11:00:35 -103.697074 4.393362 BFGS: 39 11:00:35 -104.099877 3.852740 BFGS: 40 11:00:35 -104.497325 3.417046 BFGS: 41 11:00:35 -104.887639 3.120726 BFGS: 42 11:00:35 -105.280070 2.883686 BFGS: 43 11:00:35 -105.676364 2.777692 BFGS: 44 11:00:35 -106.079006 2.832714 BFGS: 45 11:00:35 -106.489518 2.892655 BFGS: 46 11:00:35 -106.909312 2.957003 BFGS: 47 11:00:35 -107.339665 3.029625 BFGS: 48 11:00:35 -107.779909 3.098733 BFGS: 49 11:00:35 -108.232056 3.173503 BFGS: 50 11:00:35 -108.696481 3.252197 BFGS: 51 11:00:35 -109.177949 3.346718 BFGS: 52 11:00:35 -109.669432 3.422105 BFGS: 53 11:00:35 -110.177071 3.513307 BFGS: 54 11:00:35 -110.699237 3.622626 BFGS: 55 11:00:35 -111.238278 3.751416 BFGS: 56 11:00:35 -111.794518 3.882880 BFGS: 57 11:00:35 -112.369942 4.032830 BFGS: 58 11:00:35 -112.963402 4.168037 BFGS: 59 11:00:35 -113.581735 4.328825 BFGS: 60 11:00:35 -114.225151 4.483930 BFGS: 61 11:00:35 -114.891548 4.638692 BFGS: 62 11:00:36 -115.586760 4.816797 BFGS: 63 11:00:36 -116.311512 5.008033 BFGS: 64 11:00:36 -117.070734 5.193727 BFGS: 65 11:00:36 -117.868660 5.376101 BFGS: 66 11:00:36 -118.706766 5.575870 BFGS: 67 11:00:36 -119.586339 5.779535 BFGS: 68 11:00:36 -120.514925 5.997867 BFGS: 69 11:00:36 -121.496892 6.226562 BFGS: 70 11:00:36 -122.539723 6.470723 BFGS: 71 11:00:36 -123.651353 6.734179 BFGS: 72 11:00:36 -124.845286 7.018373 BFGS: 73 11:00:36 -126.123611 7.315378 BFGS: 74 11:00:36 -127.501090 7.640028 BFGS: 75 11:00:36 -128.989177 8.054150 BFGS: 76 11:00:36 -130.602980 8.569540 BFGS: 77 11:00:36 -132.358762 9.146681 BFGS: 78 11:00:36 -134.263062 9.786826 BFGS: 79 11:00:36 -136.287447 10.475943 BFGS: 80 11:00:36 -138.438313 11.214057 BFGS: 81 11:00:36 -140.720393 11.997930 BFGS: 82 11:00:36 -143.136263 12.821121 BFGS: 83 11:00:36 -145.685552 13.673697 BFGS: 84 11:00:36 -148.365268 14.553003 BFGS: 85 11:00:36 -151.166124 15.421118 BFGS: 86 11:00:36 -154.068107 16.260343 BFGS: 87 11:00:36 -157.045814 17.065519 BFGS: 88 11:00:36 -160.054911 17.755228 BFGS: 89 11:00:36 -163.052721 18.315172 BFGS: 90 11:00:36 -165.977834 18.711106 BFGS: 91 11:00:36 -168.711020 18.858142 BFGS: 92 11:00:36 -171.068005 18.696044 BFGS: 93 11:00:36 -173.219543 18.396886 BFGS: 94 11:00:36 -175.153818 17.926589 BFGS: 95 11:00:36 -176.917902 17.347562 BFGS: 96 11:00:36 -178.523632 16.649877 BFGS: 97 11:00:36 -179.996409 15.905728 BFGS: 98 11:00:37 -181.343602 15.053034 BFGS: 99 11:00:37 -182.591234 14.151360 BFGS: 100 11:00:37 -183.740887 13.210188 BFGS: 101 11:00:37 -184.809100 12.250018 BFGS: 102 11:00:37 -185.807954 11.315169 BFGS: 103 11:00:37 -186.746369 10.381779 BFGS: 104 11:00:37 -187.639131 9.488568 BFGS: 105 11:00:37 -188.501831 8.698078 BFGS: 106 11:00:37 -189.342025 8.116213 BFGS: 107 11:00:37 -190.176385 7.644711 BFGS: 108 11:00:37 -191.012553 7.196530 BFGS: 109 11:00:37 -191.833902 6.510898 BFGS: 110 11:00:37 -192.571052 5.372292 BFGS: 111 11:00:37 -193.601177 5.625119 BFGS: 112 11:00:37 -194.567109 6.248598 BFGS: 113 11:00:37 -195.673572 6.411503 BFGS: 114 11:00:37 -196.698472 6.478398 BFGS: 115 11:00:37 -197.985454 7.025011 BFGS: 116 11:00:37 -199.270249 7.044770 BFGS: 117 11:00:37 -200.522269 6.947113 BFGS: 118 11:00:37 -202.104932 8.549874 BFGS: 119 11:00:37 -203.603114 9.414820 BFGS: 120 11:00:37 -205.180444 9.730025 BFGS: 121 11:00:37 -206.856548 10.198636 BFGS: 122 11:00:37 -208.578765 10.577698 BFGS: 123 11:00:37 -210.385102 11.050853 BFGS: 124 11:00:37 -212.244162 11.510030 BFGS: 125 11:00:37 -214.182637 12.036285 BFGS: 126 11:00:37 -216.198735 12.530413 BFGS: 127 11:00:37 -218.293952 13.055522 BFGS: 128 11:00:38 -220.468452 13.582224 BFGS: 129 11:00:38 -222.726553 14.129086 BFGS: 130 11:00:38 -225.070417 14.691279 BFGS: 131 11:00:38 -227.507645 15.313169 BFGS: 132 11:00:38 -230.036555 15.945361 BFGS: 133 11:00:38 -232.659365 16.584366 BFGS: 134 11:00:38 -235.381073 17.248294 BFGS: 135 11:00:38 -238.211151 17.929792 BFGS: 136 11:00:38 -241.152461 18.642719 BFGS: 137 11:00:38 -244.216775 19.374170 BFGS: 138 11:00:39 -247.400952 20.135208 BFGS: 139 11:00:39 -250.707887 20.918724 BFGS: 140 11:00:39 -254.145812 21.733291 BFGS: 141 11:00:39 -257.721072 22.605971 BFGS: 142 11:00:39 -261.440298 23.469406 BFGS: 143 11:00:39 -265.309355 24.387455 BFGS: 144 11:00:39 -269.337659 25.362711 BFGS: 145 11:00:40 -273.506448 26.336863 BFGS: 146 11:00:40 -277.839192 27.331878 BFGS: 147 11:00:40 -282.309544 28.353672 BFGS: 148 11:00:40 -286.905617 29.391921 BFGS: 149 11:00:40 -291.642851 30.461099 BFGS: 150 11:00:40 -296.568620 31.556155 BFGS: 151 11:00:41 -301.635575 32.663008 BFGS: 152 11:00:41 -306.862856 33.803559 BFGS: 153 11:00:41 -312.275327 35.052738 BFGS: 154 11:00:41 -317.792031 36.215870 BFGS: 155 11:00:41 -323.415428 37.383581 BFGS: 156 11:00:41 -329.069854 38.537820 BFGS: 157 11:00:41 -334.713078 39.746154 BFGS: 158 11:00:42 -340.284283 40.919348 BFGS: 159 11:00:42 -345.763822 42.004786 BFGS: 160 11:00:42 -351.121608 43.097709 BFGS: 161 11:00:42 -356.329861 44.108567 BFGS: 162 11:00:42 -361.426566 45.162966 BFGS: 163 11:00:42 -366.415562 46.167363 BFGS: 164 11:00:43 -371.387237 47.240291 BFGS: 165 11:00:43 -376.414817 48.346256 BFGS: 166 11:00:43 -381.513867 49.420715 BFGS: 167 11:00:43 -386.707722 50.516106 BFGS: 168 11:00:43 -392.056121 51.637638 BFGS: 169 11:00:43 -397.723722 52.889679 BFGS: 170 11:00:43 -403.184435 55.144805 BFGS: 171 11:00:44 -408.466179 55.802713 BFGS: 172 11:00:44 -414.010110 56.154576 BFGS: 173 11:00:44 -419.380303 56.797799 BFGS: 174 11:00:44 -424.578054 57.130499 BFGS: 175 11:00:44 -429.468818 57.384335 BFGS: 176 11:00:44 -433.920658 57.797873 BFGS: 177 11:00:44 -437.925223 58.274733 BFGS: 178 11:00:44 -441.629939 58.948216 BFGS: 179 11:00:45 -445.161792 59.631188 BFGS: 180 11:00:45 -448.639350 60.358003 BFGS: 181 11:00:45 -452.126375 61.057828 BFGS: 182 11:00:45 -455.775187 61.687991 BFGS: 183 11:00:45 -459.717604 62.411798 BFGS: 184 11:00:45 -463.882527 62.969529 BFGS: 185 11:00:45 -467.749809 63.817221 BFGS: 186 11:00:46 -471.187571 63.759337 BFGS: 187 11:00:46 -474.319775 64.449014 BFGS: 188 11:00:46 -477.065289 64.594989 BFGS: 189 11:00:46 -479.571838 65.018019 BFGS: 190 11:00:46 -481.865663 65.272660 BFGS: 191 11:00:46 -484.087497 65.527195 BFGS: 192 11:00:47 -486.311312 65.818200 BFGS: 193 11:00:47 -488.792233 66.129099 BFGS: 194 11:00:47 -491.917102 66.499000 BFGS: 195 11:00:47 -496.123061 67.137954 BFGS: 196 11:00:47 -502.096029 68.300587 BFGS: 197 11:00:48 -511.158677 70.027455 BFGS: 198 11:00:48 -519.815063 71.763782 BFGS: 199 11:00:48 -527.429023 73.264099 BFGS: 200 11:00:48 -534.169153 74.444821 BFGS: 201 11:00:48 -540.004237 75.322496 BFGS: 202 11:00:49 -545.155466 75.960295 BFGS: 203 11:00:49 -550.061703 76.466357 BFGS: 204 11:00:49 -554.771857 76.896795 BFGS: 205 11:00:49 -559.502046 77.323292 BFGS: 206 11:00:49 -564.053992 77.782287 BFGS: 207 11:00:49 -568.594084 78.197441 BFGS: 208 11:00:49 -572.872301 78.632797 BFGS: 209 11:00:49 -577.351848 79.187460 BFGS: 210 11:00:49 -581.462723 79.830590 BFGS: 211 11:00:50 -585.799065 80.276676 BFGS: 212 11:00:50 -590.511828 80.043452 BFGS: 213 11:00:50 -594.689257 80.313431 BFGS: 214 11:00:50 -599.323259 80.560761 BFGS: 215 11:00:50 -604.238848 81.124653 BFGS: 216 11:00:50 -609.753631 81.108226 BFGS: 217 11:00:50 -615.698484 81.545568 BFGS: 218 11:00:51 -620.915859 81.155751 BFGS: 219 11:00:51 -627.712010 79.534021 BFGS: 220 11:00:51 -634.408322 77.098105 BFGS: 221 11:00:51 -641.028055 73.640204 BFGS: 222 11:00:51 -647.519697 69.045678 BFGS: 223 11:00:51 -653.839667 63.146329 BFGS: 224 11:00:51 -659.914852 55.618577 BFGS: 225 11:00:51 -665.824888 46.359735 BFGS: 226 11:00:52 -671.839434 38.521525 BFGS: 227 11:00:52 -678.152369 44.242834 BFGS: 228 11:00:52 -684.445667 49.945359 BFGS: 229 11:00:52 -690.563453 55.913137 BFGS: 230 11:00:53 -696.451962 60.835230 BFGS: 231 11:00:53 -702.038133 65.127375 BFGS: 232 11:00:53 -707.748026 67.888618 BFGS: 233 11:00:53 -713.152176 69.898642 BFGS: 234 11:00:53 -718.766571 69.828232 BFGS: 235 11:00:53 -723.954443 69.430973 BFGS: 236 11:00:53 -729.471251 66.585155 BFGS: 237 11:00:53 -734.337408 64.347547 BFGS: 238 11:00:53 -739.677119 59.053262 BFGS: 239 11:00:53 -743.991141 55.628929 BFGS: 240 11:00:53 -748.809031 49.093768 BFGS: 241 11:00:54 -752.500849 45.203590 BFGS: 242 11:00:54 -756.622756 39.443189 BFGS: 243 11:00:54 -760.015251 35.765747 BFGS: 244 11:00:54 -763.775018 31.619294 BFGS: 245 11:00:54 -767.301303 28.705359 BFGS: 246 11:00:54 -771.125546 26.042796 BFGS: 247 11:00:54 -774.968830 29.321338 BFGS: 248 11:00:54 -778.888210 34.701967 BFGS: 249 11:00:54 -782.782546 40.171647 BFGS: 250 11:00:54 -786.669246 45.663817 BFGS: 251 11:00:54 -790.558868 51.215042 BFGS: 252 11:00:54 -794.524414 56.812331 BFGS: 253 11:00:54 -798.561295 62.441111 BFGS: 254 11:00:54 -802.647679 67.612098 BFGS: 255 11:00:55 -806.842205 71.492400 BFGS: 256 11:00:55 -811.555708 73.061275 BFGS: 257 11:00:55 -817.435057 71.961134 BFGS: 258 11:00:55 -825.088113 67.151878 BFGS: 259 11:00:55 -834.150975 59.603285 BFGS: 260 11:00:55 -843.683979 50.868212 BFGS: 261 11:00:55 -852.286936 42.811247 BFGS: 262 11:00:55 -859.946594 37.605747 BFGS: 263 11:00:55 -866.574882 33.621725 BFGS: 264 11:00:55 -872.506459 40.425608 BFGS: 265 11:00:55 -877.906617 54.157788 BFGS: 266 11:00:55 -883.049079 66.727987 BFGS: 267 11:00:55 -888.080757 78.053998 BFGS: 268 11:00:56 -893.110222 85.283344 BFGS: 269 11:00:56 -898.143864 87.485155 BFGS: 270 11:00:56 -903.159697 84.340793 BFGS: 271 11:00:56 -908.046492 75.590829 BFGS: 272 11:00:56 -912.084372 63.221306 BFGS: 273 11:00:56 -915.470167 47.065758 BFGS: 274 11:00:56 -917.917158 28.720694 BFGS: 275 11:00:56 -919.949297 25.353332 BFGS: 276 11:00:56 -922.947443 29.057349 BFGS: 277 11:00:56 -925.116284 31.148466 BFGS: 278 11:00:56 -927.122262 32.298002 BFGS: 279 11:00:56 -929.052696 32.627796 BFGS: 280 11:00:56 -930.925878 32.193109 BFGS: 281 11:00:57 -932.723688 31.067560 BFGS: 282 11:00:57 -934.428231 29.325117 BFGS: 283 11:00:57 -936.010532 27.016835 BFGS: 284 11:00:57 -937.449474 24.205659 BFGS: 285 11:00:57 -938.719312 20.926290 BFGS: 286 11:00:57 -939.794254 17.595830 BFGS: 287 11:00:57 -940.666952 21.490155 BFGS: 288 11:00:57 -941.340890 25.393101 BFGS: 289 11:00:57 -941.842299 29.235546 BFGS: 290 11:00:57 -942.128994 31.733977 BFGS: 291 11:00:57 -942.336488 34.683178 BFGS: 292 11:00:57 -942.487227 36.135897 BFGS: 293 11:00:58 -942.920428 40.391470 BFGS: 294 11:00:58 -943.453470 42.697784 BFGS: 295 11:00:58 -944.569184 45.210703 BFGS: 296 11:00:58 -946.141821 46.354641 BFGS: 297 11:00:58 -948.164466 46.685480 BFGS: 298 11:00:58 -950.471529 45.789751 BFGS: 299 11:00:58 -952.920949 43.551063 BFGS: 300 11:00:58 -955.649524 39.801204 BFGS: 301 11:00:58 -958.686015 35.238421 BFGS: 302 11:00:59 -961.817436 32.061548 BFGS: 303 11:00:59 -964.920790 31.800307 BFGS: 304 11:00:59 -967.811216 29.484114 BFGS: 305 11:00:59 -970.445517 26.069374 BFGS: 306 11:00:59 -972.682432 26.542618 BFGS: 307 11:00:59 -974.580062 26.978947 BFGS: 308 11:00:59 -976.014578 28.866058 BFGS: 309 11:00:59 -977.159490 28.362637 BFGS: 310 11:00:59 -977.728166 32.664082 BFGS: 311 11:00:59 -978.204959 28.760399 BFGS: 312 11:01:00 -978.722928 29.689544 BFGS: 313 11:01:00 -980.888489 34.543012 BFGS: 314 11:01:00 -982.428804 37.938151 BFGS: 315 11:01:00 -983.942390 40.924628 BFGS: 316 11:01:00 -985.620956 43.695171 BFGS: 317 11:01:01 -987.585958 46.589763 BFGS: 318 11:01:01 -989.970193 49.641345 BFGS: 319 11:01:01 -993.023893 52.723257 BFGS: 320 11:01:01 -997.160129 55.203255 BFGS: 321 11:01:01 -1001.754401 54.447674 BFGS: 322 11:01:01 -1006.975515 48.935055 BFGS: 323 11:01:01 -1011.678876 39.484275 BFGS: 324 11:01:02 -1013.089906 38.436119 BFGS: 325 11:01:02 -1013.415382 32.562700 BFGS: 326 11:01:02 -1013.586586 33.914415 BFGS: 327 11:01:02 -1013.649012 34.717573 BFGS: 328 11:01:02 -1013.677879 35.536976 BFGS: 329 11:01:02 -1013.688591 35.554231 BFGS: 330 11:01:02 -1013.704893 35.513084 BFGS: 331 11:01:02 -1013.803056 35.211013 BFGS: 332 11:01:02 -1014.017457 34.782252 BFGS: 333 11:01:02 -1014.613942 33.594102 BFGS: 334 11:01:02 -1016.058951 30.912496 BFGS: 335 11:01:03 -1019.315712 25.106793 BFGS: 336 11:01:03 -1023.174815 29.335595 BFGS: 337 11:01:03 -1027.142750 29.006927 BFGS: 338 11:01:03 -1031.119458 25.368576 BFGS: 339 11:01:03 -1034.729331 18.748454 BFGS: 340 11:01:03 -1037.375882 9.120552 BFGS: 341 11:01:03 -1037.945224 13.491688 BFGS: 342 11:01:03 -1037.966798 15.415099 BFGS: 343 11:01:03 -1037.970625 15.324811 BFGS: 344 11:01:03 -1037.972862 15.521446 BFGS: 345 11:01:03 -1037.973341 15.368848 BFGS: 346 11:01:03 -1037.973692 15.179207 BFGS: 347 11:01:04 -1037.973733 15.162308 BFGS: 348 11:01:04 -1037.973917 15.126186 BFGS: 349 11:01:04 -1037.974186 15.102411 BFGS: 350 11:01:04 -1037.975064 15.058213 BFGS: 351 11:01:04 -1037.977178 14.994372 BFGS: 352 11:01:04 -1037.982893 14.886014 BFGS: 353 11:01:04 -1037.997659 14.706770 BFGS: 354 11:01:04 -1038.036409 14.398457 BFGS: 355 11:01:04 -1038.136994 13.860260 BFGS: 356 11:01:04 -1038.395489 12.903960 BFGS: 357 11:01:04 -1039.033062 15.023084 BFGS: 358 11:01:05 -1040.385805 16.435528 BFGS: 359 11:01:05 -1041.876254 14.142804 BFGS: 360 11:01:05 -1042.917379 9.974275 BFGS: 361 11:01:05 -1043.674033 5.249758 BFGS: 362 11:01:05 -1044.018990 1.480565 BFGS: 363 11:01:05 -1044.036842 0.362267 BFGS: 364 11:01:05 -1044.037923 0.042147 BFGS: 365 11:01:05 -1044.037978 0.017318 BFGS: 366 11:01:05 -1044.037980 0.005742 BFGS: 367 11:01:05 -1044.037980 0.000644 BFGS: 368 11:01:06 -1044.037980 0.000050 BFGS: 369 11:01:06 -1044.037980 0.000007 BFGS: 370 11:01:06 -1044.037980 0.000001 BFGS: 371 11:01:06 -1044.037980 0.000000 BFGS: 372 11:01:06 -1044.037980 0.000000 BFGS: 373 11:01:06 -1044.037980 0.000000 Minimization converged after 373 steps. Maximum force component: 4.696391753911421e-09 eV/Angstrom Maximum stress component: 1.105467154397181e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[7.50000000e-01 9.15047269e-01 7.50000000e-01] [7.50000000e-01 8.49527311e-02 2.50000000e-01] [2.50000000e-01 4.15047269e-01 7.50000000e-01] [2.50000000e-01 5.84952731e-01 2.50000000e-01] [2.50000000e-01 8.49527311e-02 2.50000000e-01] [2.50000000e-01 9.15047269e-01 7.50000000e-01] [7.50000000e-01 5.84952731e-01 2.50000000e-01] [7.50000000e-01 4.15047269e-01 7.50000000e-01] [5.00000000e-01 1.67739463e-01 7.50000000e-01] [1.00000000e+00 8.32260537e-01 2.50000000e-01] [5.00000000e-01 6.67739463e-01 7.50000000e-01] [4.31680034e-13 3.32260537e-01 2.50000000e-01] [5.00000000e-01 8.32260537e-01 2.50000000e-01] [4.31773516e-13 1.67739463e-01 7.50000000e-01] [5.00000000e-01 3.32260537e-01 2.50000000e-01] [1.00000000e+00 6.67739463e-01 7.50000000e-01]] cellpar = Cell([[2.8671243006894684, -3.409845523151533e-34, 0.0], [-1.5010280273577946e-34, 4.953081564617867, 0.0], [0.0, 0.0, 2.333729880839694]]) forces = [[-4.66763329e-10 1.62816527e-09 4.69639175e-09] [ 4.66763329e-10 -1.62816527e-09 4.69639175e-09] [ 4.66763329e-10 1.62816527e-09 -4.69639175e-09] [-4.66763329e-10 -1.62816527e-09 -4.69639175e-09] [ 4.66763329e-10 -1.62816527e-09 -4.69639175e-09] [-4.66763329e-10 1.62816527e-09 -4.69639175e-09] [-4.66763329e-10 -1.62816527e-09 4.69639175e-09] [ 4.66763329e-10 1.62816527e-09 4.69639175e-09] [-9.43645350e-10 -1.39575713e-09 -2.30603144e-09] [ 9.43645350e-10 1.39575713e-09 -2.30603144e-09] [ 9.43645350e-10 -1.39575713e-09 2.30603144e-09] [-9.43645350e-10 1.39575713e-09 2.30603144e-09] [ 9.43645350e-10 1.39575713e-09 2.30603144e-09] [-9.43645350e-10 -1.39575713e-09 2.30603144e-09] [-9.43645350e-10 1.39575713e-09 -2.30603144e-09] [ 9.43645350e-10 -1.39575713e-09 -2.30603144e-09]] stress = [ 1.10546715e-09 1.74068501e-10 5.47219134e-10 0.00000000e+00 0.00000000e+00 -1.38873199e-32] energy per atom = -65.25237375683635 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_oP16_61_c_c, while relaxed is AB_oP4_51_e_f. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.