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 16:56:31 -91.569779 15.739133 BFGS: 1 16:56:31 -102.983021 14.962430 BFGS: 2 16:56:31 -108.256426 13.700073 BFGS: 3 16:56:31 -112.162955 13.729094 BFGS: 4 16:56:31 -114.761192 13.493165 BFGS: 5 16:56:31 -117.069733 13.268264 BFGS: 6 16:56:31 -119.101516 13.067346 BFGS: 7 16:56:31 -121.071551 12.859273 BFGS: 8 16:56:31 -122.913114 12.667467 BFGS: 9 16:56:32 -124.736039 12.506568 BFGS: 10 16:56:32 -126.540516 12.409864 BFGS: 11 16:56:32 -128.354441 12.343087 BFGS: 12 16:56:32 -130.241904 12.337028 BFGS: 13 16:56:32 -131.917732 12.202598 BFGS: 14 16:56:32 -133.576616 12.094768 BFGS: 15 16:56:32 -135.212686 12.013892 BFGS: 16 16:56:32 -136.822514 11.946154 BFGS: 17 16:56:32 -138.400079 11.882549 BFGS: 18 16:56:32 -139.946290 11.805151 BFGS: 19 16:56:32 -141.462818 11.703185 BFGS: 20 16:56:33 -142.949152 11.566172 BFGS: 21 16:56:33 -144.430068 11.400769 BFGS: 22 16:56:33 -145.927179 11.224933 BFGS: 23 16:56:33 -147.430509 11.052168 BFGS: 24 16:56:33 -148.941922 10.881867 BFGS: 25 16:56:33 -150.435790 10.802015 BFGS: 26 16:56:33 -151.906310 10.658178 BFGS: 27 16:56:33 -153.319660 10.485417 BFGS: 28 16:56:33 -154.683042 10.291280 BFGS: 29 16:56:33 -156.025584 10.092528 BFGS: 30 16:56:33 -157.374849 9.927444 BFGS: 31 16:56:34 -158.718616 9.786748 BFGS: 32 16:56:34 -160.038574 9.655601 BFGS: 33 16:56:34 -161.310894 9.514007 BFGS: 34 16:56:34 -162.561295 9.367459 BFGS: 35 16:56:34 -163.797501 9.233352 BFGS: 36 16:56:34 -165.025051 9.113149 BFGS: 37 16:56:34 -166.240140 9.005787 BFGS: 38 16:56:34 -167.434298 8.904962 BFGS: 39 16:56:34 -168.599320 8.803255 BFGS: 40 16:56:34 -169.739556 8.703706 BFGS: 41 16:56:35 -170.860683 8.609818 BFGS: 42 16:56:35 -171.965553 8.522429 BFGS: 43 16:56:35 -173.055380 8.445410 BFGS: 44 16:56:35 -174.126115 8.376369 BFGS: 45 16:56:35 -175.174115 8.309937 BFGS: 46 16:56:35 -176.198015 8.245534 BFGS: 47 16:56:35 -177.200521 8.183011 BFGS: 48 16:56:36 -178.184885 8.122684 BFGS: 49 16:56:36 -179.152579 8.064923 BFGS: 50 16:56:36 -180.102020 8.005890 BFGS: 51 16:56:36 -181.032597 7.953440 BFGS: 52 16:56:36 -181.938649 7.903725 BFGS: 53 16:56:36 -182.823623 7.856515 BFGS: 54 16:56:36 -183.690332 7.812085 BFGS: 55 16:56:36 -184.530491 7.773226 BFGS: 56 16:56:36 -185.364353 7.745554 BFGS: 57 16:56:37 -186.178789 7.729542 BFGS: 58 16:56:37 -187.001387 7.732107 BFGS: 59 16:56:37 -187.729368 7.740235 BFGS: 60 16:56:37 -188.511016 7.740188 BFGS: 61 16:56:37 -189.800302 7.838296 BFGS: 62 16:56:38 -191.049185 7.938785 BFGS: 63 16:56:38 -192.526863 8.315520 BFGS: 64 16:56:38 -194.042634 8.714226 BFGS: 65 16:56:38 -195.559689 9.004995 BFGS: 66 16:56:38 -198.550694 9.543034 BFGS: 67 16:56:39 -200.866167 9.777749 BFGS: 68 16:56:39 -206.381315 9.787204 BFGS: 69 16:56:39 -208.493980 9.581813 BFGS: 70 16:56:39 -209.732169 9.493051 BFGS: 71 16:56:39 -210.779120 9.421508 BFGS: 72 16:56:39 -211.729217 9.371217 BFGS: 73 16:56:39 -212.639064 9.327505 BFGS: 74 16:56:39 -213.525919 9.286284 BFGS: 75 16:56:40 -214.402207 9.245111 BFGS: 76 16:56:40 -215.240802 9.212243 BFGS: 77 16:56:40 -216.074437 9.181474 BFGS: 78 16:56:40 -216.898590 9.151853 BFGS: 79 16:56:40 -217.718663 9.122621 BFGS: 80 16:56:40 -218.533097 9.094157 BFGS: 81 16:56:40 -219.346406 9.065329 BFGS: 82 16:56:41 -220.156665 9.036616 BFGS: 83 16:56:41 -220.962193 9.008704 BFGS: 84 16:56:41 -221.764962 8.981173 BFGS: 85 16:56:41 -222.565161 8.953968 BFGS: 86 16:56:41 -223.360453 8.927760 BFGS: 87 16:56:41 -224.154237 8.910204 BFGS: 88 16:56:41 -224.947448 8.884991 BFGS: 89 16:56:41 -225.737499 8.859990 BFGS: 90 16:56:41 -226.527149 8.834361 BFGS: 91 16:56:42 -227.314510 8.809109 BFGS: 92 16:56:42 -228.100722 8.784017 BFGS: 93 16:56:42 -228.885324 8.759163 BFGS: 94 16:56:42 -229.668602 8.734508 BFGS: 95 16:56:42 -230.450297 8.709212 BFGS: 96 16:56:42 -231.228514 8.684287 BFGS: 97 16:56:42 -232.007193 8.660301 BFGS: 98 16:56:42 -232.784409 8.636514 BFGS: 99 16:56:42 -233.560186 8.613002 BFGS: 100 16:56:42 -234.334492 8.589759 BFGS: 101 16:56:43 -235.107339 8.566770 BFGS: 102 16:56:43 -235.878718 8.544012 BFGS: 103 16:56:43 -236.648632 8.521450 BFGS: 104 16:56:43 -237.417077 8.499040 BFGS: 105 16:56:43 -238.184057 8.476719 BFGS: 106 16:56:43 -238.949573 8.454412 BFGS: 107 16:56:43 -239.713632 8.432025 BFGS: 108 16:56:43 -240.476247 8.409451 BFGS: 109 16:56:43 -241.237435 8.386568 BFGS: 110 16:56:43 -241.997221 8.363248 BFGS: 111 16:56:44 -242.755634 8.339362 BFGS: 112 16:56:44 -243.512716 8.314793 BFGS: 113 16:56:44 -244.268509 8.289448 BFGS: 114 16:56:44 -245.023064 8.263276 BFGS: 115 16:56:44 -245.776432 8.236277 BFGS: 116 16:56:44 -246.528665 8.208521 BFGS: 117 16:56:44 -247.279808 8.180148 BFGS: 118 16:56:44 -248.029899 8.151374 BFGS: 119 16:56:44 -248.778967 8.122485 BFGS: 120 16:56:44 -249.527026 8.093829 BFGS: 121 16:56:44 -250.274079 8.065820 BFGS: 122 16:56:45 -251.020107 8.038935 BFGS: 123 16:56:45 -251.763834 8.012828 BFGS: 124 16:56:45 -252.489149 7.986856 BFGS: 125 16:56:45 -253.223209 7.970690 BFGS: 126 16:56:45 -253.948055 7.895313 BFGS: 127 16:56:45 -254.667754 7.869189 BFGS: 128 16:56:45 -255.395901 7.855629 BFGS: 129 16:56:45 -256.124899 7.852031 BFGS: 130 16:56:45 -256.853777 7.854515 BFGS: 131 16:56:45 -257.588489 7.865986 BFGS: 132 16:56:45 -258.330519 7.888089 BFGS: 133 16:56:45 -259.086363 7.921966 BFGS: 134 16:56:46 -259.855859 7.967571 BFGS: 135 16:56:46 -260.638224 8.021170 BFGS: 136 16:56:46 -261.431141 8.088556 BFGS: 137 16:56:46 -262.234069 8.162172 BFGS: 138 16:56:46 -263.044480 8.238175 BFGS: 139 16:56:46 -263.855398 8.307152 BFGS: 140 16:56:46 -264.669497 8.368815 BFGS: 141 16:56:46 -265.484831 8.411378 BFGS: 142 16:56:46 -266.297342 8.426365 BFGS: 143 16:56:46 -267.105954 8.396470 BFGS: 144 16:56:46 -267.910654 8.313218 BFGS: 145 16:56:46 -268.706990 8.162937 BFGS: 146 16:56:46 -269.496978 7.941395 BFGS: 147 16:56:46 -270.270614 7.638156 BFGS: 148 16:56:47 -271.028438 7.258804 BFGS: 149 16:56:47 -271.760429 6.809694 BFGS: 150 16:56:47 -272.450695 6.306507 BFGS: 151 16:56:47 -273.110797 5.791869 BFGS: 152 16:56:47 -273.720663 5.295826 BFGS: 153 16:56:47 -274.295094 4.864976 BFGS: 154 16:56:47 -274.830218 4.507740 BFGS: 155 16:56:47 -275.333678 4.781947 BFGS: 156 16:56:47 -275.815098 5.299259 BFGS: 157 16:56:47 -276.281034 5.601655 BFGS: 158 16:56:47 -276.736479 5.751077 BFGS: 159 16:56:48 -277.184759 5.799398 BFGS: 160 16:56:48 -277.628007 5.784799 BFGS: 161 16:56:48 -278.067569 5.733101 BFGS: 162 16:56:48 -278.504294 5.660740 BFGS: 163 16:56:48 -278.938673 5.580756 BFGS: 164 16:56:48 -279.370293 5.492340 BFGS: 165 16:56:48 -279.800370 5.402122 BFGS: 166 16:56:48 -280.229150 5.311749 BFGS: 167 16:56:48 -280.656821 5.221864 BFGS: 168 16:56:48 -281.083538 5.132573 BFGS: 169 16:56:48 -281.509431 5.043682 BFGS: 170 16:56:48 -281.934598 4.954819 BFGS: 171 16:56:48 -282.359093 4.865511 BFGS: 172 16:56:49 -282.782911 4.775210 BFGS: 173 16:56:49 -283.205973 4.683306 BFGS: 174 16:56:49 -283.628101 4.589133 BFGS: 175 16:56:49 -284.049015 4.491957 BFGS: 176 16:56:49 -284.468324 4.390971 BFGS: 177 16:56:49 -284.885550 4.285269 BFGS: 178 16:56:49 -285.300172 4.173795 BFGS: 179 16:56:49 -285.704591 4.096338 BFGS: 180 16:56:49 -286.105114 3.995532 BFGS: 181 16:56:49 -286.499984 3.876807 BFGS: 182 16:56:50 -286.890269 3.746796 BFGS: 183 16:56:50 -287.276886 3.595046 BFGS: 184 16:56:50 -287.662061 3.420599 BFGS: 185 16:56:50 -288.039343 3.334336 BFGS: 186 16:56:50 -288.420573 3.400833 BFGS: 187 16:56:51 -288.823453 3.510701 BFGS: 188 16:56:51 -289.270151 3.654931 BFGS: 189 16:56:51 -289.733323 3.678319 BFGS: 190 16:56:51 -290.152892 3.302610 BFGS: 191 16:56:51 -290.469898 2.781085 BFGS: 192 16:56:51 -290.757682 2.861315 BFGS: 193 16:56:51 -291.031850 3.084133 BFGS: 194 16:56:51 -291.300314 3.233737 BFGS: 195 16:56:51 -291.555859 3.352324 BFGS: 196 16:56:51 -291.800910 3.452578 BFGS: 197 16:56:52 -292.031793 3.547840 BFGS: 198 16:56:52 -292.253865 3.635701 BFGS: 199 16:56:52 -292.465539 3.721449 BFGS: 200 16:56:52 -292.666702 3.806082 BFGS: 201 16:56:52 -292.860365 3.888032 BFGS: 202 16:56:52 -293.045377 3.969174 BFGS: 203 16:56:52 -293.224204 4.047170 BFGS: 204 16:56:52 -293.396586 4.122920 BFGS: 205 16:56:52 -293.563114 4.196149 BFGS: 206 16:56:52 -293.724307 4.266636 BFGS: 207 16:56:53 -293.880627 4.334216 BFGS: 208 16:56:53 -294.030502 4.400440 BFGS: 209 16:56:53 -294.178329 4.461386 BFGS: 210 16:56:54 -294.322315 4.519348 BFGS: 211 16:56:54 -294.462759 4.574195 BFGS: 212 16:56:54 -294.600058 4.644667 BFGS: 213 16:56:54 -294.734866 4.690222 BFGS: 214 16:56:54 -294.871334 4.724674 BFGS: 215 16:56:54 -295.000031 4.765431 BFGS: 216 16:56:55 -295.126070 4.802839 BFGS: 217 16:56:55 -295.248570 4.837687 BFGS: 218 16:56:55 -295.379008 4.847245 BFGS: 219 16:56:55 -295.497387 4.876771 BFGS: 220 16:56:55 -295.624680 4.875539 BFGS: 221 16:56:55 -295.738207 4.900181 BFGS: 222 16:56:55 -295.854481 4.907493 BFGS: 223 16:56:55 -295.966192 4.918064 BFGS: 224 16:56:56 -296.073979 4.930298 BFGS: 225 16:56:56 -296.180891 4.932232 BFGS: 226 16:56:56 -296.288079 4.925593 BFGS: 227 16:56:56 -296.390287 4.924131 BFGS: 228 16:56:56 -296.494392 4.904875 BFGS: 229 16:56:56 -296.589699 4.904329 BFGS: 230 16:56:56 -296.685308 4.890181 BFGS: 231 16:56:56 -296.781685 4.861145 BFGS: 232 16:56:56 -296.871684 4.892231 BFGS: 233 16:56:56 -296.956021 4.869632 BFGS: 234 16:56:56 -297.036174 4.847071 BFGS: 235 16:56:56 -297.117822 4.856353 BFGS: 236 16:56:56 -297.196088 4.818205 BFGS: 237 16:56:56 -297.271248 4.778428 BFGS: 238 16:56:56 -297.343653 4.736518 BFGS: 239 16:56:57 -297.413474 4.692055 BFGS: 240 16:56:57 -297.480821 4.644680 BFGS: 241 16:56:57 -297.545789 4.594118 BFGS: 242 16:56:57 -297.609708 4.539478 BFGS: 243 16:56:57 -297.666594 4.484294 BFGS: 244 16:56:57 -297.726170 4.421468 BFGS: 245 16:56:57 -297.782785 4.356512 BFGS: 246 16:56:57 -297.837765 4.287829 BFGS: 247 16:56:57 -297.893592 4.213719 BFGS: 248 16:56:57 -297.945288 3.925254 BFGS: 249 16:56:57 -298.002056 3.858214 BFGS: 250 16:56:57 -298.058078 3.779398 BFGS: 251 16:56:57 -298.113430 3.694229 BFGS: 252 16:56:57 -298.167413 3.605281 BFGS: 253 16:56:58 -298.222182 3.513140 BFGS: 254 16:56:58 -298.277073 3.373683 BFGS: 255 16:56:58 -298.328926 3.288886 BFGS: 256 16:56:58 -298.377687 3.203567 BFGS: 257 16:56:58 -298.428355 3.115604 BFGS: 258 16:56:58 -298.483556 3.153108 BFGS: 259 16:56:58 -298.541901 3.186563 BFGS: 260 16:56:58 -298.601059 3.210941 BFGS: 261 16:56:58 -298.660668 3.226237 BFGS: 262 16:56:58 -298.721868 3.233649 BFGS: 263 16:56:58 -298.785865 3.233939 BFGS: 264 16:56:58 -298.847638 3.224341 BFGS: 265 16:56:58 -298.908899 3.207117 BFGS: 266 16:56:58 -298.970291 3.182687 BFGS: 267 16:56:58 -299.030994 3.150297 BFGS: 268 16:56:59 -299.091488 3.110741 BFGS: 269 16:56:59 -299.151764 3.064079 BFGS: 270 16:56:59 -299.211353 3.044874 BFGS: 271 16:56:59 -299.269758 3.004053 BFGS: 272 16:56:59 -299.328376 2.949026 BFGS: 273 16:56:59 -299.386049 2.885892 BFGS: 274 16:56:59 -299.442565 2.816624 BFGS: 275 16:56:59 -299.497700 2.742241 BFGS: 276 16:56:59 -299.551221 2.663535 BFGS: 277 16:56:59 -299.602902 2.581257 BFGS: 278 16:56:59 -299.652535 2.496021 BFGS: 279 16:56:59 -299.699661 2.369423 BFGS: 280 16:56:59 -299.748965 2.294112 BFGS: 281 16:56:59 -299.790957 2.164119 BFGS: 282 16:56:59 -299.833080 2.054519 BFGS: 283 16:56:59 -299.871415 1.949357 BFGS: 284 16:56:59 -299.905745 1.870354 BFGS: 285 16:56:59 -299.935909 1.891199 BFGS: 286 16:57:00 -299.961208 1.881910 BFGS: 287 16:57:00 -299.982259 1.936965 BFGS: 288 16:57:00 -299.999712 1.994028 BFGS: 289 16:57:00 -300.014121 2.060493 BFGS: 290 16:57:00 -300.026485 2.144980 BFGS: 291 16:57:00 -300.037714 2.240269 BFGS: 292 16:57:00 -300.049786 2.322737 BFGS: 293 16:57:00 -300.060188 2.405286 BFGS: 294 16:57:00 -300.064854 2.377790 BFGS: 295 16:57:00 -300.069618 2.321852 BFGS: 296 16:57:00 -300.072575 2.285325 BFGS: 297 16:57:00 -300.079329 2.200292 BFGS: 298 16:57:00 -300.084534 2.141849 BFGS: 299 16:57:00 -300.089086 2.100707 BFGS: 300 16:57:00 -300.092691 2.074311 BFGS: 301 16:57:01 -300.095483 2.060444 BFGS: 302 16:57:01 -300.098656 1.995371 BFGS: 303 16:57:01 -300.101842 2.040567 BFGS: 304 16:57:01 -300.102859 2.022626 BFGS: 305 16:57:01 -300.103580 2.004550 BFGS: 306 16:57:01 -300.104064 1.996367 BFGS: 307 16:57:01 -300.104663 1.993444 BFGS: 308 16:57:01 -300.105075 1.998087 BFGS: 309 16:57:01 -300.105374 2.003998 BFGS: 310 16:57:01 -300.105571 2.004845 BFGS: 311 16:57:02 -300.105730 1.998221 BFGS: 312 16:57:02 -300.105621 1.946860 BFGS: 313 16:57:02 -300.105870 1.980743 BFGS: 314 16:57:02 -300.105898 1.980077 BFGS: 315 16:57:02 -300.105983 1.933483 BFGS: 316 16:57:02 -300.105946 1.971626 BFGS: 317 16:57:02 -300.106061 1.974497 BFGS: 318 16:57:02 -300.106114 1.975689 BFGS: 319 16:57:02 -300.106181 1.975836 BFGS: 320 16:57:02 -300.106326 1.974336 BFGS: 321 16:57:02 -300.106576 1.927836 BFGS: 322 16:57:02 -300.107001 1.961804 BFGS: 323 16:57:02 -300.107601 1.957947 BFGS: 324 16:57:02 -300.112387 1.931023 BFGS: 325 16:57:02 -300.115422 1.924681 BFGS: 326 16:57:03 -300.127700 1.918270 BFGS: 327 16:57:03 -300.152456 1.926224 BFGS: 328 16:57:03 -300.217325 1.971659 BFGS: 329 16:57:03 -300.300565 2.029143 BFGS: 330 16:57:03 -300.404594 2.095215 BFGS: 331 16:57:03 -300.531272 2.188509 BFGS: 332 16:57:03 -300.682009 2.324756 BFGS: 333 16:57:03 -301.033440 1.756152 BFGS: 334 16:57:03 -301.124182 1.403552 BFGS: 335 16:57:03 -301.190608 1.286163 BFGS: 336 16:57:03 -301.307875 1.098329 BFGS: 337 16:57:03 -301.402208 0.995053 BFGS: 338 16:57:03 -301.524003 0.833994 BFGS: 339 16:57:03 -301.609021 0.856039 BFGS: 340 16:57:03 -301.692936 0.828681 BFGS: 341 16:57:03 -301.750525 0.831504 BFGS: 342 16:57:04 -301.799886 0.806054 BFGS: 343 16:57:04 -301.837531 0.795858 BFGS: 344 16:57:04 -301.871118 0.770570 BFGS: 345 16:57:04 -301.899599 0.751104 BFGS: 346 16:57:04 -301.925335 0.722820 BFGS: 347 16:57:04 -301.948273 0.697054 BFGS: 348 16:57:04 -301.969470 0.665487 BFGS: 349 16:57:04 -301.988899 0.634828 BFGS: 350 16:57:04 -302.007063 0.599965 BFGS: 351 16:57:04 -302.023913 0.565196 BFGS: 352 16:57:04 -302.039692 0.527099 BFGS: 353 16:57:04 -302.054332 0.488640 BFGS: 354 16:57:04 -302.067948 0.447310 BFGS: 355 16:57:04 -302.080460 0.405296 BFGS: 356 16:57:04 -302.091917 0.364325 BFGS: 357 16:57:05 -302.102237 0.377447 BFGS: 358 16:57:05 -302.111437 0.388152 BFGS: 359 16:57:05 -302.119449 0.395185 BFGS: 360 16:57:05 -302.126302 0.397514 BFGS: 361 16:57:05 -302.131360 0.312718 BFGS: 362 16:57:05 -302.134064 0.300233 BFGS: 363 16:57:05 -302.138038 0.268219 BFGS: 364 16:57:05 -302.141112 0.254076 BFGS: 365 16:57:05 -302.145208 0.219040 BFGS: 366 16:57:05 -302.147645 0.160075 BFGS: 367 16:57:05 -302.149572 0.109983 BFGS: 368 16:57:05 -302.151092 0.043643 BFGS: 369 16:57:05 -302.152055 0.027172 BFGS: 370 16:57:05 -302.152293 0.010263 BFGS: 371 16:57:05 -302.152311 0.002797 BFGS: 372 16:57:05 -302.152312 0.000544 BFGS: 373 16:57:05 -302.152312 0.000253 BFGS: 374 16:57:06 -302.152312 0.000075 BFGS: 375 16:57:06 -302.152312 0.000018 BFGS: 376 16:57:06 -302.152312 0.000005 BFGS: 377 16:57:06 -302.152312 0.000002 BFGS: 378 16:57:06 -302.152312 0.000000 BFGS: 379 16:57:06 -302.152312 0.000000 BFGS: 380 16:57:06 -302.152312 0.000000 BFGS: 381 16:57:06 -302.152312 0.000000 BFGS: 382 16:57:06 -302.152312 0.000000 Minimization converged after 382 steps. Maximum force component: 4.605468901730839e-09 eV/Angstrom Maximum stress component: 2.6816982473884394e-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([[10.460885688120403, -3.0337047557287194e-36, 7.09840456335828e-37], [-5.108809527782378e-36, 10.460885688120397, -1.5840033631314517e-17], [-1.4277306387767103e-51, -7.670021146559832e-18, 5.951849182207556]]) forces = [[-1.96152512e-09 -1.96152512e-09 -4.60546890e-09] [ 1.96152512e-09 1.96152512e-09 -4.60546890e-09] [ 1.96152512e-09 -1.96152512e-09 -4.60546890e-09] [-1.96152512e-09 1.96152512e-09 -4.60546890e-09] [ 1.96152512e-09 -1.96152512e-09 4.60546890e-09] [-1.96152512e-09 1.96152512e-09 4.60546890e-09] [-1.96152512e-09 -1.96152512e-09 4.60546890e-09] [ 1.96152512e-09 1.96152512e-09 4.60546890e-09] [ 2.56775353e-09 2.56775353e-09 3.83729199e-09] [-2.56775353e-09 -2.56775353e-09 3.83729199e-09] [-2.56775353e-09 2.56775353e-09 3.83729199e-09] [ 2.56775353e-09 -2.56775353e-09 3.83729199e-09] [-2.56775353e-09 2.56775353e-09 -3.83729199e-09] [ 2.56775353e-09 -2.56775353e-09 -3.83729199e-09] [ 2.56775353e-09 2.56775353e-09 -3.83729199e-09] [-2.56775353e-09 -2.56775353e-09 -3.83729199e-09] [ 4.73354916e-10 1.65693224e-09 -3.32366899e-09] [-4.73354916e-10 -1.65693224e-09 -3.32366899e-09] [-1.65693224e-09 4.73354916e-10 -3.32366899e-09] [ 1.65693224e-09 -4.73354916e-10 -3.32366899e-09] [-4.73354916e-10 1.65693224e-09 3.32366899e-09] [ 4.73354916e-10 -1.65693224e-09 3.32366899e-09] [ 1.65693224e-09 4.73354916e-10 3.32366899e-09] [-1.65693224e-09 -4.73354916e-10 3.32366899e-09] [-4.73354916e-10 -1.65693224e-09 3.32366899e-09] [ 4.73354916e-10 1.65693224e-09 3.32366899e-09] [ 1.65693224e-09 -4.73354916e-10 3.32366899e-09] [-1.65693224e-09 4.73354916e-10 3.32366899e-09] [ 4.73354916e-10 -1.65693224e-09 -3.32366899e-09] [-4.73354916e-10 1.65693224e-09 -3.32366899e-09] [-1.65693224e-09 -4.73354916e-10 -3.32366899e-09] [ 1.65693224e-09 4.73354916e-10 -3.32366899e-09] [-1.69330037e-09 3.02077842e-09 1.04754922e-09] [ 1.69330037e-09 -3.02077842e-09 1.04754922e-09] [-3.02077842e-09 -1.69330037e-09 1.04754922e-09] [ 3.02077842e-09 1.69330037e-09 1.04754922e-09] [ 1.69330037e-09 3.02077842e-09 -1.04754922e-09] [-1.69330037e-09 -3.02077842e-09 -1.04754922e-09] [ 3.02077842e-09 -1.69330037e-09 -1.04754922e-09] [-3.02077842e-09 1.69330037e-09 -1.04754922e-09] [ 1.69330037e-09 -3.02077842e-09 -1.04754922e-09] [-1.69330037e-09 3.02077842e-09 -1.04754922e-09] [ 3.02077842e-09 1.69330037e-09 -1.04754922e-09] [-3.02077842e-09 -1.69330037e-09 -1.04754922e-09] [-1.69330037e-09 -3.02077842e-09 1.04754922e-09] [ 1.69330037e-09 3.02077842e-09 1.04754922e-09] [-3.02077842e-09 1.69330037e-09 1.04754922e-09] [ 3.02077842e-09 -1.69330037e-09 1.04754922e-09]] stress = [ 2.28089992e-10 2.28089992e-10 2.68169825e-10 -3.44595738e-27 2.53402010e-32 2.00084644e-49] energy per atom = -6.271579047201274 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0