element(s): ['B'] AFLOW prototype label: A_tP48_134_2m2n Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.6368', '0.58008753', '0.62458439', '0.13261251', '0.49453239', '0.66973562', '0.57898652', '0.83369612', '0.65429097', '0.47700353', '0.83295245', '0.34095524'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B'] representative atom coordinates = [[0.87458439 0.87458439 0.38261251] [0.74453239 0.74453239 0.91973562] [0.32898652 0.08369612 0.40429097] [0.22700353 0.08295245 0.09095524]] spacegroup = 134 cell = [[8.6368, 0, 0], [0, 8.6368, 0], [0, 0, 5.0101]] ========================================= Step Time Energy fmax BFGS: 0 15:02:36 -91.569779 15.739133 BFGS: 1 15:02:38 -102.983021 14.962430 BFGS: 2 15:02:39 -108.256426 13.700073 BFGS: 3 15:02:41 -112.162955 13.729094 BFGS: 4 15:02:42 -114.761192 13.493165 BFGS: 5 15:02:44 -117.069733 13.268264 BFGS: 6 15:02:46 -119.101516 13.067346 BFGS: 7 15:02:47 -121.071551 12.859273 BFGS: 8 15:02:48 -122.913114 12.667467 BFGS: 9 15:02:50 -124.736039 12.506568 BFGS: 10 15:02:51 -126.540516 12.409864 BFGS: 11 15:02:52 -128.354441 12.343087 BFGS: 12 15:02:53 -130.241904 12.337028 BFGS: 13 15:02:53 -131.917732 12.202598 BFGS: 14 15:02:54 -133.576616 12.094768 BFGS: 15 15:02:55 -135.212686 12.013892 BFGS: 16 15:02:56 -136.822514 11.946154 BFGS: 17 15:02:56 -138.400079 11.882549 BFGS: 18 15:02:57 -139.946290 11.805151 BFGS: 19 15:02:57 -141.462818 11.703185 BFGS: 20 15:02:58 -142.949152 11.566172 BFGS: 21 15:02:59 -144.430068 11.400769 BFGS: 22 15:03:00 -145.927179 11.224933 BFGS: 23 15:03:01 -147.430509 11.052168 BFGS: 24 15:03:02 -148.941922 10.881867 BFGS: 25 15:03:02 -150.435790 10.802015 BFGS: 26 15:03:03 -151.906310 10.658178 BFGS: 27 15:03:04 -153.319660 10.485417 BFGS: 28 15:03:05 -154.683042 10.291280 BFGS: 29 15:03:05 -156.025584 10.092528 BFGS: 30 15:03:06 -157.374849 9.927444 BFGS: 31 15:03:07 -158.718616 9.786748 BFGS: 32 15:03:07 -160.038574 9.655601 BFGS: 33 15:03:08 -161.310894 9.514007 BFGS: 34 15:03:09 -162.561295 9.367459 BFGS: 35 15:03:10 -163.797501 9.233352 BFGS: 36 15:03:10 -165.025051 9.113149 BFGS: 37 15:03:11 -166.240140 9.005787 BFGS: 38 15:03:12 -167.434298 8.904962 BFGS: 39 15:03:13 -168.599320 8.803255 BFGS: 40 15:03:13 -169.739556 8.703706 BFGS: 41 15:03:14 -170.860683 8.609818 BFGS: 42 15:03:15 -171.965553 8.522429 BFGS: 43 15:03:16 -173.055380 8.445410 BFGS: 44 15:03:17 -174.126115 8.376369 BFGS: 45 15:03:17 -175.174115 8.309937 BFGS: 46 15:03:18 -176.198015 8.245534 BFGS: 47 15:03:19 -177.200521 8.183011 BFGS: 48 15:03:20 -178.184885 8.122684 BFGS: 49 15:03:20 -179.152579 8.064923 BFGS: 50 15:03:21 -180.102020 8.005890 BFGS: 51 15:03:21 -181.032597 7.953440 BFGS: 52 15:03:22 -181.938649 7.903725 BFGS: 53 15:03:23 -182.823623 7.856515 BFGS: 54 15:03:23 -183.690332 7.812085 BFGS: 55 15:03:24 -184.530491 7.773226 BFGS: 56 15:03:24 -185.364353 7.745554 BFGS: 57 15:03:25 -186.178789 7.729542 BFGS: 58 15:03:25 -187.001387 7.732107 BFGS: 59 15:03:26 -187.729368 7.740235 BFGS: 60 15:03:26 -188.511016 7.740188 BFGS: 61 15:03:27 -189.800302 7.838296 BFGS: 62 15:03:27 -191.049185 7.938785 BFGS: 63 15:03:28 -192.526863 8.315520 BFGS: 64 15:03:29 -194.042634 8.714226 BFGS: 65 15:03:29 -195.559689 9.004995 BFGS: 66 15:03:30 -198.550694 9.543034 BFGS: 67 15:03:31 -200.866167 9.777749 BFGS: 68 15:03:31 -206.381315 9.787204 BFGS: 69 15:03:32 -208.493980 9.581813 BFGS: 70 15:03:32 -209.732169 9.493051 BFGS: 71 15:03:33 -210.779120 9.421508 BFGS: 72 15:03:34 -211.729217 9.371217 BFGS: 73 15:03:34 -212.639064 9.327505 BFGS: 74 15:03:35 -213.525919 9.286284 BFGS: 75 15:03:35 -214.402207 9.245111 BFGS: 76 15:03:36 -215.240802 9.212243 BFGS: 77 15:03:36 -216.074437 9.181474 BFGS: 78 15:03:37 -216.898590 9.151853 BFGS: 79 15:03:38 -217.718663 9.122621 BFGS: 80 15:03:38 -218.533097 9.094157 BFGS: 81 15:03:39 -219.346406 9.065329 BFGS: 82 15:03:39 -220.156665 9.036616 BFGS: 83 15:03:40 -220.962193 9.008704 BFGS: 84 15:03:40 -221.764962 8.981173 BFGS: 85 15:03:41 -222.565161 8.953968 BFGS: 86 15:03:41 -223.360453 8.927760 BFGS: 87 15:03:42 -224.154237 8.910204 BFGS: 88 15:03:42 -224.947448 8.884991 BFGS: 89 15:03:43 -225.737499 8.859990 BFGS: 90 15:03:43 -226.527149 8.834361 BFGS: 91 15:03:44 -227.314510 8.809109 BFGS: 92 15:03:44 -228.100722 8.784017 BFGS: 93 15:03:45 -228.885324 8.759163 BFGS: 94 15:03:45 -229.668602 8.734508 BFGS: 95 15:03:46 -230.450297 8.709212 BFGS: 96 15:03:46 -231.228514 8.684287 BFGS: 97 15:03:47 -232.007193 8.660301 BFGS: 98 15:03:47 -232.784409 8.636514 BFGS: 99 15:03:48 -233.560186 8.613002 BFGS: 100 15:03:48 -234.334492 8.589759 BFGS: 101 15:03:49 -235.107339 8.566770 BFGS: 102 15:03:49 -235.878718 8.544012 BFGS: 103 15:03:50 -236.648632 8.521450 BFGS: 104 15:03:50 -237.417077 8.499040 BFGS: 105 15:03:51 -238.184057 8.476719 BFGS: 106 15:03:51 -238.949573 8.454412 BFGS: 107 15:03:52 -239.713632 8.432025 BFGS: 108 15:03:52 -240.476247 8.409451 BFGS: 109 15:03:53 -241.237435 8.386568 BFGS: 110 15:03:53 -241.997221 8.363248 BFGS: 111 15:03:54 -242.755635 8.339362 BFGS: 112 15:03:54 -243.512716 8.314793 BFGS: 113 15:03:55 -244.268509 8.289448 BFGS: 114 15:03:55 -245.023064 8.263276 BFGS: 115 15:03:55 -245.776432 8.236277 BFGS: 116 15:03:56 -246.528665 8.208521 BFGS: 117 15:03:56 -247.279808 8.180148 BFGS: 118 15:03:57 -248.029899 8.151374 BFGS: 119 15:03:57 -248.778967 8.122485 BFGS: 120 15:03:58 -249.527026 8.093829 BFGS: 121 15:03:58 -250.274079 8.065820 BFGS: 122 15:03:59 -251.020107 8.038935 BFGS: 123 15:03:59 -251.763834 8.012828 BFGS: 124 15:04:00 -252.489149 7.986856 BFGS: 125 15:04:00 -253.223209 7.970690 BFGS: 126 15:04:01 -253.948055 7.895313 BFGS: 127 15:04:01 -254.667754 7.869189 BFGS: 128 15:04:02 -255.395901 7.855629 BFGS: 129 15:04:02 -256.124899 7.852031 BFGS: 130 15:04:03 -256.853777 7.854515 BFGS: 131 15:04:03 -257.588489 7.865986 BFGS: 132 15:04:04 -258.330519 7.888089 BFGS: 133 15:04:04 -259.086363 7.921966 BFGS: 134 15:04:05 -259.855859 7.967571 BFGS: 135 15:04:05 -260.638224 8.021170 BFGS: 136 15:04:06 -261.431140 8.088556 BFGS: 137 15:04:06 -262.234069 8.162172 BFGS: 138 15:04:07 -263.044480 8.238175 BFGS: 139 15:04:07 -263.855398 8.307152 BFGS: 140 15:04:08 -264.669497 8.368815 BFGS: 141 15:04:08 -265.484831 8.411378 BFGS: 142 15:04:09 -266.297341 8.426365 BFGS: 143 15:04:09 -267.105953 8.396470 BFGS: 144 15:04:10 -267.910654 8.313218 BFGS: 145 15:04:10 -268.706989 8.162937 BFGS: 146 15:04:11 -269.496978 7.941396 BFGS: 147 15:04:11 -270.270613 7.638156 BFGS: 148 15:04:12 -271.028438 7.258805 BFGS: 149 15:04:12 -271.760429 6.809695 BFGS: 150 15:04:13 -272.450695 6.306507 BFGS: 151 15:04:13 -273.110796 5.791869 BFGS: 152 15:04:13 -273.720662 5.295825 BFGS: 153 15:04:14 -274.295093 4.864975 BFGS: 154 15:04:14 -274.830217 4.507740 BFGS: 155 15:04:15 -275.333676 4.781950 BFGS: 156 15:04:15 -275.815097 5.299262 BFGS: 157 15:04:16 -276.281033 5.601657 BFGS: 158 15:04:16 -276.736477 5.751079 BFGS: 159 15:04:16 -277.184757 5.799399 BFGS: 160 15:04:17 -277.628005 5.784799 BFGS: 161 15:04:17 -278.067567 5.733101 BFGS: 162 15:04:18 -278.504292 5.660740 BFGS: 163 15:04:18 -278.938671 5.580756 BFGS: 164 15:04:19 -279.370291 5.492340 BFGS: 165 15:04:19 -279.800367 5.402122 BFGS: 166 15:04:19 -280.229148 5.311749 BFGS: 167 15:04:20 -280.656819 5.221864 BFGS: 168 15:04:20 -281.083536 5.132574 BFGS: 169 15:04:21 -281.509429 5.043682 BFGS: 170 15:04:21 -281.934596 4.954819 BFGS: 171 15:04:22 -282.359090 4.865511 BFGS: 172 15:04:22 -282.782909 4.775210 BFGS: 173 15:04:22 -283.205970 4.683306 BFGS: 174 15:04:23 -283.628099 4.589133 BFGS: 175 15:04:23 -284.049013 4.491957 BFGS: 176 15:04:24 -284.468322 4.390971 BFGS: 177 15:04:24 -284.885548 4.285269 BFGS: 178 15:04:24 -285.300170 4.173795 BFGS: 179 15:04:25 -285.704589 4.096338 BFGS: 180 15:04:25 -286.105112 3.995531 BFGS: 181 15:04:26 -286.499982 3.876806 BFGS: 182 15:04:26 -286.890267 3.746795 BFGS: 183 15:04:27 -287.276884 3.595045 BFGS: 184 15:04:27 -287.662060 3.420597 BFGS: 185 15:04:28 -288.039341 3.334338 BFGS: 186 15:04:28 -288.420572 3.400835 BFGS: 187 15:04:28 -288.823453 3.510703 BFGS: 188 15:04:29 -289.270151 3.654932 BFGS: 189 15:04:29 -289.733322 3.678317 BFGS: 190 15:04:30 -290.152890 3.302610 BFGS: 191 15:04:30 -290.469897 2.781087 BFGS: 192 15:04:31 -290.757683 2.861314 BFGS: 193 15:04:31 -291.031851 3.084133 BFGS: 194 15:04:32 -291.300316 3.233737 BFGS: 195 15:04:32 -291.555862 3.352325 BFGS: 196 15:04:33 -291.800914 3.452581 BFGS: 197 15:04:33 -292.031797 3.547843 BFGS: 198 15:04:33 -292.253869 3.635706 BFGS: 199 15:04:34 -292.465544 3.721454 BFGS: 200 15:04:34 -292.666707 3.806088 BFGS: 201 15:04:35 -292.860371 3.888038 BFGS: 202 15:04:35 -293.045383 3.969181 BFGS: 203 15:04:36 -293.224211 4.047177 BFGS: 204 15:04:36 -293.396593 4.122928 BFGS: 205 15:04:37 -293.563121 4.196156 BFGS: 206 15:04:37 -293.724315 4.266644 BFGS: 207 15:04:38 -293.880635 4.334224 BFGS: 208 15:04:38 -294.030510 4.400448 BFGS: 209 15:04:38 -294.178337 4.461394 BFGS: 210 15:04:39 -294.322324 4.519356 BFGS: 211 15:04:39 -294.462768 4.574202 BFGS: 212 15:04:40 -294.600067 4.644674 BFGS: 213 15:04:40 -294.734875 4.690228 BFGS: 214 15:04:41 -294.871343 4.724680 BFGS: 215 15:04:41 -295.000040 4.765437 BFGS: 216 15:04:42 -295.126079 4.802845 BFGS: 217 15:04:42 -295.248580 4.837693 BFGS: 218 15:04:43 -295.379018 4.847250 BFGS: 219 15:04:43 -295.497397 4.876776 BFGS: 220 15:04:43 -295.624690 4.875543 BFGS: 221 15:04:44 -295.738217 4.900185 BFGS: 222 15:04:44 -295.854490 4.907496 BFGS: 223 15:04:45 -295.966202 4.918067 BFGS: 224 15:04:45 -296.073989 4.930300 BFGS: 225 15:04:46 -296.180901 4.932235 BFGS: 226 15:04:46 -296.288089 4.925595 BFGS: 227 15:04:46 -296.390297 4.924133 BFGS: 228 15:04:47 -296.494401 4.904876 BFGS: 229 15:04:47 -296.589709 4.904330 BFGS: 230 15:04:48 -296.685318 4.890181 BFGS: 231 15:04:48 -296.781695 4.861144 BFGS: 232 15:04:49 -296.871693 4.892230 BFGS: 233 15:04:49 -296.956030 4.869631 BFGS: 234 15:04:50 -297.036183 4.847069 BFGS: 235 15:04:50 -297.117831 4.856352 BFGS: 236 15:04:51 -297.196097 4.818202 BFGS: 237 15:04:51 -297.271256 4.778425 BFGS: 238 15:04:51 -297.343661 4.736514 BFGS: 239 15:04:52 -297.413483 4.692050 BFGS: 240 15:04:52 -297.480829 4.644675 BFGS: 241 15:04:53 -297.545797 4.594112 BFGS: 242 15:04:53 -297.609717 4.539471 BFGS: 243 15:04:54 -297.666602 4.484287 BFGS: 244 15:04:54 -297.726178 4.421461 BFGS: 245 15:04:55 -297.782793 4.356504 BFGS: 246 15:04:55 -297.837773 4.287821 BFGS: 247 15:04:56 -297.893600 4.213711 BFGS: 248 15:04:56 -297.945295 3.925250 BFGS: 249 15:04:57 -298.002063 3.858210 BFGS: 250 15:04:57 -298.058086 3.779393 BFGS: 251 15:04:58 -298.113438 3.694225 BFGS: 252 15:04:58 -298.167421 3.605277 BFGS: 253 15:04:59 -298.222189 3.513136 BFGS: 254 15:04:59 -298.277081 3.373679 BFGS: 255 15:04:59 -298.328934 3.288882 BFGS: 256 15:05:00 -298.377695 3.203563 BFGS: 257 15:05:00 -298.428364 3.115601 BFGS: 258 15:05:01 -298.483564 3.153103 BFGS: 259 15:05:01 -298.541909 3.186558 BFGS: 260 15:05:02 -298.601066 3.210936 BFGS: 261 15:05:02 -298.660675 3.226233 BFGS: 262 15:05:03 -298.721875 3.233645 BFGS: 263 15:05:03 -298.785872 3.233936 BFGS: 264 15:05:04 -298.847645 3.224338 BFGS: 265 15:05:04 -298.908907 3.207115 BFGS: 266 15:05:05 -298.970299 3.182686 BFGS: 267 15:05:05 -299.031002 3.150297 BFGS: 268 15:05:06 -299.091496 3.110742 BFGS: 269 15:05:06 -299.151772 3.064082 BFGS: 270 15:05:07 -299.211363 3.044875 BFGS: 271 15:05:07 -299.269768 3.004054 BFGS: 272 15:05:07 -299.328386 2.949028 BFGS: 273 15:05:08 -299.386058 2.885895 BFGS: 274 15:05:08 -299.442575 2.816629 BFGS: 275 15:05:09 -299.497710 2.742246 BFGS: 276 15:05:09 -299.551231 2.663541 BFGS: 277 15:05:09 -299.602912 2.581263 BFGS: 278 15:05:10 -299.652546 2.496026 BFGS: 279 15:05:10 -299.699670 2.369430 BFGS: 280 15:05:11 -299.748976 2.294110 BFGS: 281 15:05:11 -299.790967 2.164124 BFGS: 282 15:05:11 -299.833091 2.054523 BFGS: 283 15:05:12 -299.871427 1.949361 BFGS: 284 15:05:12 -299.905756 1.870352 BFGS: 285 15:05:13 -299.935921 1.891197 BFGS: 286 15:05:13 -299.961220 1.881906 BFGS: 287 15:05:13 -299.982271 1.936960 BFGS: 288 15:05:14 -299.999723 1.994021 BFGS: 289 15:05:14 -300.014133 2.060483 BFGS: 290 15:05:15 -300.026497 2.144968 BFGS: 291 15:05:15 -300.037726 2.240258 BFGS: 292 15:05:15 -300.049797 2.322721 BFGS: 293 15:05:16 -300.060199 2.405268 BFGS: 294 15:05:16 -300.064865 2.377777 BFGS: 295 15:05:17 -300.069628 2.321845 BFGS: 296 15:05:17 -300.072585 2.285318 BFGS: 297 15:05:18 -300.079337 2.200297 BFGS: 298 15:05:18 -300.084542 2.141846 BFGS: 299 15:05:18 -300.089093 2.100699 BFGS: 300 15:05:19 -300.092698 2.074308 BFGS: 301 15:05:19 -300.095489 2.060442 BFGS: 302 15:05:20 -300.098661 1.995376 BFGS: 303 15:05:20 -300.101846 2.040574 BFGS: 304 15:05:21 -300.102863 2.022633 BFGS: 305 15:05:21 -300.103584 2.004555 BFGS: 306 15:05:22 -300.104068 1.996373 BFGS: 307 15:05:22 -300.104667 1.993450 BFGS: 308 15:05:22 -300.105079 1.998096 BFGS: 309 15:05:23 -300.105377 2.004010 BFGS: 310 15:05:23 -300.105575 2.004860 BFGS: 311 15:05:24 -300.105734 1.998238 BFGS: 312 15:05:24 -300.105625 1.946878 BFGS: 313 15:05:25 -300.105873 1.980761 BFGS: 314 15:05:25 -300.105901 1.980093 BFGS: 315 15:05:26 -300.105987 1.933497 BFGS: 316 15:05:26 -300.105950 1.971634 BFGS: 317 15:05:27 -300.106065 1.974511 BFGS: 318 15:05:27 -300.106118 1.975706 BFGS: 319 15:05:28 -300.106185 1.975856 BFGS: 320 15:05:28 -300.106329 1.974360 BFGS: 321 15:05:29 -300.106580 1.927864 BFGS: 322 15:05:29 -300.107006 1.961836 BFGS: 323 15:05:30 -300.107606 1.957969 BFGS: 324 15:05:30 -300.112389 1.931014 BFGS: 325 15:05:31 -300.115427 1.924644 BFGS: 326 15:05:31 -300.127687 1.918194 BFGS: 327 15:05:32 -300.152409 1.926084 BFGS: 328 15:05:32 -300.217199 1.971391 BFGS: 329 15:05:33 -300.300354 2.028757 BFGS: 330 15:05:33 -300.404290 2.094687 BFGS: 331 15:05:33 -300.530853 2.187757 BFGS: 332 15:05:34 -300.681450 2.323761 BFGS: 333 15:05:34 -301.009636 1.950605 BFGS: 334 15:05:35 -301.119835 1.434335 BFGS: 335 15:05:35 -301.189515 1.293989 BFGS: 336 15:05:36 -301.305519 1.102596 BFGS: 337 15:05:36 -301.401204 0.987886 BFGS: 338 15:05:37 -301.532829 0.836790 BFGS: 339 15:05:37 -301.610642 0.872498 BFGS: 340 15:05:38 -301.702314 0.831332 BFGS: 341 15:05:38 -301.755820 0.847702 BFGS: 342 15:05:39 -301.801579 0.821238 BFGS: 343 15:05:39 -301.835647 0.816385 BFGS: 344 15:05:40 -301.865749 0.791591 BFGS: 345 15:05:40 -301.891200 0.773682 BFGS: 346 15:05:40 -301.914628 0.746387 BFGS: 347 15:05:41 -301.936023 0.720533 BFGS: 348 15:05:41 -301.956287 0.689534 BFGS: 349 15:05:42 -301.975415 0.658102 BFGS: 350 15:05:42 -301.993721 0.623346 BFGS: 351 15:05:43 -302.011156 0.587504 BFGS: 352 15:05:43 -302.027803 0.549187 BFGS: 353 15:05:44 -302.043583 0.509538 BFGS: 354 15:05:44 -302.058477 0.467815 BFGS: 355 15:05:45 -302.072390 0.424620 BFGS: 356 15:05:45 -302.085258 0.379479 BFGS: 357 15:05:46 -302.096978 0.382083 BFGS: 358 15:05:46 -302.107466 0.391192 BFGS: 359 15:05:47 -302.116627 0.397246 BFGS: 360 15:05:47 -302.124386 0.399222 BFGS: 361 15:05:48 -302.130482 0.314355 BFGS: 362 15:05:48 -302.133492 0.303395 BFGS: 363 15:05:48 -302.136431 0.281751 BFGS: 364 15:05:49 -302.139416 0.273181 BFGS: 365 15:05:49 -302.143996 0.233723 BFGS: 366 15:05:50 -302.147238 0.170706 BFGS: 367 15:05:50 -302.149474 0.108808 BFGS: 368 15:05:51 -302.150961 0.049848 BFGS: 369 15:05:51 -302.151932 0.031749 BFGS: 370 15:05:52 -302.152262 0.023532 BFGS: 371 15:05:52 -302.152308 0.011004 BFGS: 372 15:05:53 -302.152312 0.001390 BFGS: 373 15:05:53 -302.152312 0.000292 BFGS: 374 15:05:54 -302.152312 0.000133 BFGS: 375 15:05:54 -302.152312 0.000034 BFGS: 376 15:05:54 -302.152312 0.000011 BFGS: 377 15:05:55 -302.152312 0.000003 BFGS: 378 15:05:55 -302.152312 0.000001 BFGS: 379 15:05:56 -302.152312 0.000000 BFGS: 380 15:05:56 -302.152312 0.000000 BFGS: 381 15:05:57 -302.152312 0.000000 BFGS: 382 15:05:57 -302.152312 0.000000 BFGS: 383 15:05:57 -302.152312 0.000000 Minimization converged after 383 steps. Maximum force component: 3.89873444555245e-09 eV/Angstrom Maximum stress component: 2.1775846749440343e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B'] basis = [[0.86985588 0.86985588 0.32779615] [0.13014412 0.13014412 0.32779615] [0.63014412 0.36985588 0.82779615] [0.36985588 0.63014412 0.82779615] [0.13014412 0.86985588 0.67220385] [0.86985588 0.13014412 0.67220385] [0.36985588 0.36985588 0.17220385] [0.63014412 0.63014412 0.17220385] [0.73819195 0.73819195 0.92484127] [0.26180805 0.26180805 0.92484127] [0.76180805 0.23819195 0.42484127] [0.23819195 0.76180805 0.42484127] [0.26180805 0.73819195 0.07515873] [0.73819195 0.26180805 0.07515873] [0.23819195 0.23819195 0.57515873] [0.76180805 0.76180805 0.57515873] [0.2978015 0.07843953 0.41512499] [0.7021985 0.92156047 0.41512499] [0.42156047 0.7978015 0.91512499] [0.57843953 0.2021985 0.91512499] [0.7021985 0.07843953 0.58487501] [0.2978015 0.92156047 0.58487501] [0.57843953 0.7978015 0.08487501] [0.42156047 0.2021985 0.08487501] [0.2021985 0.42156047 0.08487501] [0.7978015 0.57843953 0.08487501] [0.07843953 0.7021985 0.58487501] [0.92156047 0.2978015 0.58487501] [0.7978015 0.42156047 0.91512499] [0.2021985 0.57843953 0.91512499] [0.92156047 0.7021985 0.41512499] [0.07843953 0.2978015 0.41512499] [0.26523835 0.07971963 0.08890752] [0.73476165 0.92028037 0.08890752] [0.42028037 0.76523835 0.58890752] [0.57971963 0.23476165 0.58890752] [0.73476165 0.07971963 0.91109248] [0.26523835 0.92028037 0.91109248] [0.57971963 0.76523835 0.41109248] [0.42028037 0.23476165 0.41109248] [0.23476165 0.42028037 0.41109248] [0.76523835 0.57971963 0.41109248] [0.07971963 0.73476165 0.91109248] [0.92028037 0.26523835 0.91109248] [0.76523835 0.42028037 0.58890752] [0.23476165 0.57971963 0.58890752] [0.92028037 0.73476165 0.08890752] [0.07971963 0.26523835 0.08890752]] cellpar = Cell([[10.460885688181463, 4.3108248389926663e-35, -2.376094132772114e-37], [3.348970046083158e-35, 10.460885688181465, 1.0683163637014328e-17], [2.0333989088472885e-36, 6.454718007348126e-18, 5.951849182155978]]) forces = [[-1.45807995e-09 -1.45807995e-09 -3.89873445e-09] [ 1.45807995e-09 1.45807995e-09 -3.89873445e-09] [ 1.45807995e-09 -1.45807995e-09 -3.89873445e-09] [-1.45807995e-09 1.45807995e-09 -3.89873445e-09] [ 1.45807995e-09 -1.45807995e-09 3.89873445e-09] [-1.45807995e-09 1.45807995e-09 3.89873445e-09] [-1.45807995e-09 -1.45807995e-09 3.89873445e-09] [ 1.45807995e-09 1.45807995e-09 3.89873445e-09] [ 2.13569730e-09 2.13569730e-09 3.07549923e-09] [-2.13569730e-09 -2.13569730e-09 3.07549923e-09] [-2.13569730e-09 2.13569730e-09 3.07549923e-09] [ 2.13569730e-09 -2.13569730e-09 3.07549923e-09] [-2.13569730e-09 2.13569730e-09 -3.07549923e-09] [ 2.13569730e-09 -2.13569730e-09 -3.07549923e-09] [ 2.13569730e-09 2.13569730e-09 -3.07549923e-09] [-2.13569730e-09 -2.13569730e-09 -3.07549923e-09] [ 5.29710682e-10 1.30934880e-09 -2.77291918e-09] [-5.29710682e-10 -1.30934880e-09 -2.77291918e-09] [-1.30934880e-09 5.29710682e-10 -2.77291918e-09] [ 1.30934880e-09 -5.29710682e-10 -2.77291918e-09] [-5.29710682e-10 1.30934880e-09 2.77291918e-09] [ 5.29710682e-10 -1.30934880e-09 2.77291918e-09] [ 1.30934880e-09 5.29710682e-10 2.77291918e-09] [-1.30934880e-09 -5.29710682e-10 2.77291918e-09] [-5.29710682e-10 -1.30934880e-09 2.77291918e-09] [ 5.29710682e-10 1.30934880e-09 2.77291918e-09] [ 1.30934880e-09 -5.29710682e-10 2.77291918e-09] [-1.30934880e-09 5.29710682e-10 2.77291918e-09] [ 5.29710682e-10 -1.30934880e-09 -2.77291918e-09] [-5.29710682e-10 1.30934880e-09 -2.77291918e-09] [-1.30934880e-09 -5.29710682e-10 -2.77291918e-09] [ 1.30934880e-09 5.29710682e-10 -2.77291918e-09] [-1.07346336e-09 2.80329627e-09 1.15070465e-09] [ 1.07346336e-09 -2.80329627e-09 1.15070465e-09] [-2.80329627e-09 -1.07346336e-09 1.15070465e-09] [ 2.80329627e-09 1.07346336e-09 1.15070465e-09] [ 1.07346336e-09 2.80329627e-09 -1.15070465e-09] [-1.07346336e-09 -2.80329627e-09 -1.15070465e-09] [ 2.80329627e-09 -1.07346336e-09 -1.15070465e-09] [-2.80329627e-09 1.07346336e-09 -1.15070465e-09] [ 1.07346336e-09 -2.80329627e-09 -1.15070465e-09] [-1.07346336e-09 2.80329627e-09 -1.15070465e-09] [ 2.80329627e-09 1.07346336e-09 -1.15070465e-09] [-2.80329627e-09 -1.07346336e-09 -1.15070465e-09] [-1.07346336e-09 -2.80329627e-09 1.15070465e-09] [ 1.07346336e-09 2.80329627e-09 1.15070465e-09] [-2.80329627e-09 1.07346336e-09 1.15070465e-09] [ 2.80329627e-09 -1.07346336e-09 1.15070465e-09]] stress = [ 2.03409852e-10 2.03409852e-10 2.17758467e-10 -1.35807395e-27 2.53402010e-32 -1.00801225e-49] energy per atom = -6.27157904720146 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0