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 17:43:35 -91.569779 15.7391 BFGS: 1 17:43:35 -102.983021 14.9624 BFGS: 2 17:43:35 -108.256426 13.7001 BFGS: 3 17:43:35 -112.162955 13.7291 BFGS: 4 17:43:36 -114.761192 13.4932 BFGS: 5 17:43:36 -117.069733 13.2683 BFGS: 6 17:43:36 -119.101516 13.0673 BFGS: 7 17:43:36 -121.071551 12.8593 BFGS: 8 17:43:36 -122.913114 12.6675 BFGS: 9 17:43:36 -124.736039 12.5066 BFGS: 10 17:43:36 -126.540516 12.4099 BFGS: 11 17:43:36 -128.354441 12.3431 BFGS: 12 17:43:36 -130.241904 12.3370 BFGS: 13 17:43:36 -131.917732 12.2026 BFGS: 14 17:43:37 -133.576616 12.0948 BFGS: 15 17:43:37 -135.212686 12.0139 BFGS: 16 17:43:37 -136.822514 11.9462 BFGS: 17 17:43:37 -138.400079 11.8825 BFGS: 18 17:43:37 -139.946290 11.8052 BFGS: 19 17:43:37 -141.462818 11.7032 BFGS: 20 17:43:37 -142.949152 11.5662 BFGS: 21 17:43:37 -144.430068 11.4008 BFGS: 22 17:43:37 -145.927179 11.2249 BFGS: 23 17:43:38 -147.430509 11.0522 BFGS: 24 17:43:38 -148.941922 10.8819 BFGS: 25 17:43:39 -150.435790 10.8020 BFGS: 26 17:43:39 -151.906310 10.6582 BFGS: 27 17:43:40 -153.319660 10.4854 BFGS: 28 17:43:40 -154.683042 10.2913 BFGS: 29 17:43:40 -156.025584 10.0925 BFGS: 30 17:43:41 -157.374849 9.9274 BFGS: 31 17:43:41 -158.718616 9.7867 BFGS: 32 17:43:41 -160.038574 9.6556 BFGS: 33 17:43:42 -161.310894 9.5140 BFGS: 34 17:43:42 -162.561295 9.3675 BFGS: 35 17:43:42 -163.797501 9.2334 BFGS: 36 17:43:43 -165.025051 9.1131 BFGS: 37 17:43:43 -166.240140 9.0058 BFGS: 38 17:43:43 -167.434298 8.9050 BFGS: 39 17:43:44 -168.599320 8.8033 BFGS: 40 17:43:44 -169.739556 8.7037 BFGS: 41 17:43:44 -170.860683 8.6098 BFGS: 42 17:43:45 -171.965553 8.5224 BFGS: 43 17:43:45 -173.055380 8.4454 BFGS: 44 17:43:45 -174.126115 8.3764 BFGS: 45 17:43:45 -175.174115 8.3099 BFGS: 46 17:43:45 -176.198015 8.2455 BFGS: 47 17:43:46 -177.200521 8.1830 BFGS: 48 17:43:46 -178.184885 8.1227 BFGS: 49 17:43:46 -179.152579 8.0649 BFGS: 50 17:43:46 -180.102020 8.0059 BFGS: 51 17:43:47 -181.032597 7.9534 BFGS: 52 17:43:47 -181.938649 7.9037 BFGS: 53 17:43:47 -182.823623 7.8565 BFGS: 54 17:43:47 -183.690332 7.8121 BFGS: 55 17:43:47 -184.530491 7.7732 BFGS: 56 17:43:47 -185.364353 7.7456 BFGS: 57 17:43:47 -186.178789 7.7295 BFGS: 58 17:43:48 -187.001387 7.7321 BFGS: 59 17:43:48 -187.729368 7.7402 BFGS: 60 17:43:48 -188.511016 7.7402 BFGS: 61 17:43:49 -189.800302 7.8383 BFGS: 62 17:43:49 -191.049185 7.9388 BFGS: 63 17:43:49 -192.526863 8.3155 BFGS: 64 17:43:49 -194.042634 8.7142 BFGS: 65 17:43:50 -195.559689 9.0050 BFGS: 66 17:43:50 -198.550694 9.5430 BFGS: 67 17:43:50 -200.866167 9.7777 BFGS: 68 17:43:50 -206.381315 9.7872 BFGS: 69 17:43:51 -208.493980 9.5818 BFGS: 70 17:43:51 -209.732169 9.4931 BFGS: 71 17:43:51 -210.779120 9.4215 BFGS: 72 17:43:51 -211.729217 9.3712 BFGS: 73 17:43:52 -212.639064 9.3275 BFGS: 74 17:43:52 -213.525919 9.2863 BFGS: 75 17:43:52 -214.402207 9.2451 BFGS: 76 17:43:52 -215.240802 9.2122 BFGS: 77 17:43:53 -216.074437 9.1815 BFGS: 78 17:43:53 -216.898590 9.1519 BFGS: 79 17:43:53 -217.718663 9.1226 BFGS: 80 17:43:53 -218.533097 9.0942 BFGS: 81 17:43:54 -219.346406 9.0653 BFGS: 82 17:43:54 -220.156665 9.0366 BFGS: 83 17:43:54 -220.962193 9.0087 BFGS: 84 17:43:55 -221.764962 8.9812 BFGS: 85 17:43:55 -222.565161 8.9540 BFGS: 86 17:43:55 -223.360453 8.9278 BFGS: 87 17:43:55 -224.154237 8.9102 BFGS: 88 17:43:55 -224.947448 8.8850 BFGS: 89 17:43:56 -225.737499 8.8600 BFGS: 90 17:43:56 -226.527149 8.8344 BFGS: 91 17:43:56 -227.314510 8.8091 BFGS: 92 17:43:56 -228.100722 8.7840 BFGS: 93 17:43:56 -228.885324 8.7592 BFGS: 94 17:43:56 -229.668602 8.7345 BFGS: 95 17:43:57 -230.450297 8.7092 BFGS: 96 17:43:57 -231.228514 8.6843 BFGS: 97 17:43:57 -232.007193 8.6603 BFGS: 98 17:43:57 -232.784409 8.6365 BFGS: 99 17:43:57 -233.560186 8.6130 BFGS: 100 17:43:57 -234.334492 8.5898 BFGS: 101 17:43:57 -235.107339 8.5668 BFGS: 102 17:43:58 -235.878718 8.5440 BFGS: 103 17:43:58 -236.648632 8.5215 BFGS: 104 17:43:58 -237.417077 8.4990 BFGS: 105 17:43:58 -238.184057 8.4767 BFGS: 106 17:43:58 -238.949573 8.4544 BFGS: 107 17:43:58 -239.713632 8.4320 BFGS: 108 17:43:58 -240.476247 8.4095 BFGS: 109 17:43:58 -241.237435 8.3866 BFGS: 110 17:43:58 -241.997221 8.3632 BFGS: 111 17:43:58 -242.755635 8.3394 BFGS: 112 17:43:59 -243.512716 8.3148 BFGS: 113 17:43:59 -244.268509 8.2894 BFGS: 114 17:43:59 -245.023064 8.2633 BFGS: 115 17:43:59 -245.776432 8.2363 BFGS: 116 17:43:59 -246.528665 8.2085 BFGS: 117 17:43:59 -247.279808 8.1801 BFGS: 118 17:43:59 -248.029899 8.1514 BFGS: 119 17:43:59 -248.778967 8.1225 BFGS: 120 17:43:59 -249.527026 8.0938 BFGS: 121 17:44:00 -250.274079 8.0658 BFGS: 122 17:44:00 -251.020107 8.0389 BFGS: 123 17:44:00 -251.763834 8.0128 BFGS: 124 17:44:00 -252.489149 7.9869 BFGS: 125 17:44:00 -253.223209 7.9707 BFGS: 126 17:44:00 -253.948055 7.8953 BFGS: 127 17:44:00 -254.667754 7.8692 BFGS: 128 17:44:00 -255.395901 7.8556 BFGS: 129 17:44:00 -256.124899 7.8520 BFGS: 130 17:44:00 -256.853777 7.8545 BFGS: 131 17:44:00 -257.588489 7.8660 BFGS: 132 17:44:01 -258.330519 7.8881 BFGS: 133 17:44:01 -259.086363 7.9220 BFGS: 134 17:44:01 -259.855859 7.9676 BFGS: 135 17:44:01 -260.638224 8.0212 BFGS: 136 17:44:01 -261.431140 8.0886 BFGS: 137 17:44:01 -262.234069 8.1622 BFGS: 138 17:44:01 -263.044480 8.2382 BFGS: 139 17:44:01 -263.855398 8.3072 BFGS: 140 17:44:01 -264.669497 8.3688 BFGS: 141 17:44:01 -265.484831 8.4114 BFGS: 142 17:44:01 -266.297341 8.4264 BFGS: 143 17:44:01 -267.105953 8.3965 BFGS: 144 17:44:01 -267.910654 8.3132 BFGS: 145 17:44:01 -268.706989 8.1629 BFGS: 146 17:44:01 -269.496978 7.9414 BFGS: 147 17:44:01 -270.270613 7.6382 BFGS: 148 17:44:02 -271.028438 7.2588 BFGS: 149 17:44:02 -271.760429 6.8097 BFGS: 150 17:44:02 -272.450695 6.3065 BFGS: 151 17:44:02 -273.110796 5.7919 BFGS: 152 17:44:02 -273.720662 5.2958 BFGS: 153 17:44:02 -274.295093 4.8650 BFGS: 154 17:44:02 -274.830217 4.5077 BFGS: 155 17:44:02 -275.333676 4.7820 BFGS: 156 17:44:02 -275.815097 5.2993 BFGS: 157 17:44:02 -276.281033 5.6017 BFGS: 158 17:44:02 -276.736477 5.7511 BFGS: 159 17:44:02 -277.184757 5.7994 BFGS: 160 17:44:02 -277.628005 5.7848 BFGS: 161 17:44:03 -278.067567 5.7331 BFGS: 162 17:44:03 -278.504292 5.6607 BFGS: 163 17:44:03 -278.938671 5.5808 BFGS: 164 17:44:03 -279.370291 5.4923 BFGS: 165 17:44:03 -279.800367 5.4021 BFGS: 166 17:44:03 -280.229148 5.3117 BFGS: 167 17:44:03 -280.656819 5.2219 BFGS: 168 17:44:03 -281.083536 5.1326 BFGS: 169 17:44:03 -281.509429 5.0437 BFGS: 170 17:44:03 -281.934596 4.9548 BFGS: 171 17:44:03 -282.359090 4.8655 BFGS: 172 17:44:03 -282.782909 4.7752 BFGS: 173 17:44:03 -283.205970 4.6833 BFGS: 174 17:44:03 -283.628099 4.5891 BFGS: 175 17:44:04 -284.049013 4.4920 BFGS: 176 17:44:04 -284.468322 4.3910 BFGS: 177 17:44:04 -284.885548 4.2853 BFGS: 178 17:44:04 -285.300170 4.1738 BFGS: 179 17:44:04 -285.704589 4.0963 BFGS: 180 17:44:04 -286.105112 3.9955 BFGS: 181 17:44:04 -286.499982 3.8768 BFGS: 182 17:44:04 -286.890267 3.7468 BFGS: 183 17:44:04 -287.276884 3.5950 BFGS: 184 17:44:04 -287.662060 3.4206 BFGS: 185 17:44:04 -288.039341 3.3343 BFGS: 186 17:44:04 -288.420572 3.4008 BFGS: 187 17:44:04 -288.823453 3.5107 BFGS: 188 17:44:04 -289.270151 3.6549 BFGS: 189 17:44:04 -289.733322 3.6783 BFGS: 190 17:44:04 -290.152890 3.3026 BFGS: 191 17:44:04 -290.469897 2.7811 BFGS: 192 17:44:05 -290.757683 2.8613 BFGS: 193 17:44:05 -291.031851 3.0841 BFGS: 194 17:44:05 -291.300316 3.2337 BFGS: 195 17:44:05 -291.555862 3.3523 BFGS: 196 17:44:05 -291.800914 3.4526 BFGS: 197 17:44:05 -292.031797 3.5478 BFGS: 198 17:44:05 -292.253869 3.6357 BFGS: 199 17:44:05 -292.465544 3.7215 BFGS: 200 17:44:05 -292.666707 3.8061 BFGS: 201 17:44:05 -292.860371 3.8880 BFGS: 202 17:44:05 -293.045383 3.9692 BFGS: 203 17:44:05 -293.224211 4.0472 BFGS: 204 17:44:05 -293.396593 4.1229 BFGS: 205 17:44:05 -293.563121 4.1962 BFGS: 206 17:44:05 -293.724315 4.2666 BFGS: 207 17:44:05 -293.880635 4.3342 BFGS: 208 17:44:05 -294.030510 4.4004 BFGS: 209 17:44:06 -294.178337 4.4614 BFGS: 210 17:44:06 -294.322324 4.5194 BFGS: 211 17:44:06 -294.462768 4.5742 BFGS: 212 17:44:06 -294.600067 4.6447 BFGS: 213 17:44:06 -294.734875 4.6902 BFGS: 214 17:44:06 -294.871343 4.7247 BFGS: 215 17:44:06 -295.000040 4.7654 BFGS: 216 17:44:06 -295.126079 4.8028 BFGS: 217 17:44:06 -295.248580 4.8377 BFGS: 218 17:44:06 -295.379018 4.8472 BFGS: 219 17:44:06 -295.497397 4.8768 BFGS: 220 17:44:06 -295.624690 4.8755 BFGS: 221 17:44:06 -295.738217 4.9002 BFGS: 222 17:44:06 -295.854490 4.9075 BFGS: 223 17:44:06 -295.966202 4.9181 BFGS: 224 17:44:06 -296.073989 4.9303 BFGS: 225 17:44:06 -296.180901 4.9322 BFGS: 226 17:44:07 -296.288089 4.9256 BFGS: 227 17:44:07 -296.390297 4.9241 BFGS: 228 17:44:07 -296.494401 4.9049 BFGS: 229 17:44:07 -296.589709 4.9043 BFGS: 230 17:44:07 -296.685318 4.8902 BFGS: 231 17:44:07 -296.781695 4.8611 BFGS: 232 17:44:07 -296.871693 4.8922 BFGS: 233 17:44:07 -296.956030 4.8696 BFGS: 234 17:44:07 -297.036183 4.8471 BFGS: 235 17:44:07 -297.117831 4.8564 BFGS: 236 17:44:07 -297.196097 4.8182 BFGS: 237 17:44:07 -297.271256 4.7784 BFGS: 238 17:44:07 -297.343661 4.7365 BFGS: 239 17:44:07 -297.413483 4.6921 BFGS: 240 17:44:07 -297.480829 4.6447 BFGS: 241 17:44:07 -297.545797 4.5941 BFGS: 242 17:44:07 -297.609717 4.5395 BFGS: 243 17:44:07 -297.666602 4.4843 BFGS: 244 17:44:07 -297.726178 4.4215 BFGS: 245 17:44:08 -297.782793 4.3565 BFGS: 246 17:44:08 -297.837773 4.2878 BFGS: 247 17:44:08 -297.893600 4.2137 BFGS: 248 17:44:08 -297.945295 3.9252 BFGS: 249 17:44:08 -298.002063 3.8582 BFGS: 250 17:44:08 -298.058086 3.7794 BFGS: 251 17:44:08 -298.113438 3.6942 BFGS: 252 17:44:08 -298.167421 3.6053 BFGS: 253 17:44:08 -298.222189 3.5131 BFGS: 254 17:44:08 -298.277081 3.3737 BFGS: 255 17:44:08 -298.328934 3.2889 BFGS: 256 17:44:08 -298.377695 3.2036 BFGS: 257 17:44:08 -298.428364 3.1156 BFGS: 258 17:44:08 -298.483564 3.1531 BFGS: 259 17:44:08 -298.541909 3.1866 BFGS: 260 17:44:08 -298.601066 3.2109 BFGS: 261 17:44:08 -298.660675 3.2262 BFGS: 262 17:44:08 -298.721875 3.2336 BFGS: 263 17:44:08 -298.785872 3.2339 BFGS: 264 17:44:08 -298.847645 3.2243 BFGS: 265 17:44:09 -298.908907 3.2071 BFGS: 266 17:44:09 -298.970299 3.1827 BFGS: 267 17:44:09 -299.031002 3.1503 BFGS: 268 17:44:09 -299.091496 3.1107 BFGS: 269 17:44:09 -299.151772 3.0641 BFGS: 270 17:44:09 -299.211363 3.0449 BFGS: 271 17:44:09 -299.269768 3.0041 BFGS: 272 17:44:09 -299.328386 2.9490 BFGS: 273 17:44:09 -299.386058 2.8859 BFGS: 274 17:44:09 -299.442575 2.8166 BFGS: 275 17:44:09 -299.497710 2.7422 BFGS: 276 17:44:09 -299.551231 2.6635 BFGS: 277 17:44:09 -299.602912 2.5813 BFGS: 278 17:44:09 -299.652546 2.4960 BFGS: 279 17:44:09 -299.699670 2.3694 BFGS: 280 17:44:09 -299.748976 2.2941 BFGS: 281 17:44:09 -299.790967 2.1641 BFGS: 282 17:44:09 -299.833091 2.0545 BFGS: 283 17:44:09 -299.871427 1.9494 BFGS: 284 17:44:09 -299.905756 1.8704 BFGS: 285 17:44:10 -299.935921 1.8912 BFGS: 286 17:44:10 -299.961220 1.8819 BFGS: 287 17:44:10 -299.982271 1.9370 BFGS: 288 17:44:10 -299.999723 1.9940 BFGS: 289 17:44:10 -300.014133 2.0605 BFGS: 290 17:44:10 -300.026497 2.1450 BFGS: 291 17:44:10 -300.037726 2.2403 BFGS: 292 17:44:10 -300.049797 2.3227 BFGS: 293 17:44:10 -300.060199 2.4053 BFGS: 294 17:44:10 -300.064865 2.3778 BFGS: 295 17:44:10 -300.069628 2.3218 BFGS: 296 17:44:10 -300.072585 2.2853 BFGS: 297 17:44:10 -300.079337 2.2003 BFGS: 298 17:44:10 -300.084542 2.1418 BFGS: 299 17:44:10 -300.089093 2.1007 BFGS: 300 17:44:10 -300.092698 2.0743 BFGS: 301 17:44:10 -300.095489 2.0604 BFGS: 302 17:44:10 -300.098661 1.9954 BFGS: 303 17:44:10 -300.101846 2.0406 BFGS: 304 17:44:10 -300.102863 2.0226 BFGS: 305 17:44:11 -300.103584 2.0046 BFGS: 306 17:44:11 -300.104068 1.9964 BFGS: 307 17:44:11 -300.104667 1.9935 BFGS: 308 17:44:11 -300.105079 1.9981 BFGS: 309 17:44:11 -300.105377 2.0040 BFGS: 310 17:44:11 -300.105575 2.0049 BFGS: 311 17:44:11 -300.105734 1.9982 BFGS: 312 17:44:11 -300.105625 1.9469 BFGS: 313 17:44:11 -300.105873 1.9808 BFGS: 314 17:44:11 -300.105901 1.9801 BFGS: 315 17:44:11 -300.105987 1.9335 BFGS: 316 17:44:11 -300.105950 1.9716 BFGS: 317 17:44:11 -300.106065 1.9745 BFGS: 318 17:44:11 -300.106118 1.9757 BFGS: 319 17:44:11 -300.106185 1.9759 BFGS: 320 17:44:11 -300.106329 1.9744 BFGS: 321 17:44:11 -300.106580 1.9279 BFGS: 322 17:44:12 -300.107006 1.9618 BFGS: 323 17:44:12 -300.107606 1.9580 BFGS: 324 17:44:12 -300.112389 1.9310 BFGS: 325 17:44:12 -300.115427 1.9246 BFGS: 326 17:44:12 -300.127687 1.9182 BFGS: 327 17:44:12 -300.152409 1.9261 BFGS: 328 17:44:12 -300.217199 1.9714 BFGS: 329 17:44:12 -300.300354 2.0288 BFGS: 330 17:44:12 -300.404290 2.0947 BFGS: 331 17:44:12 -300.530853 2.1878 BFGS: 332 17:44:12 -300.681450 2.3238 BFGS: 333 17:44:12 -301.009636 1.9506 BFGS: 334 17:44:12 -301.119835 1.4343 BFGS: 335 17:44:12 -301.189515 1.2940 BFGS: 336 17:44:12 -301.305519 1.1026 BFGS: 337 17:44:12 -301.401204 0.9879 BFGS: 338 17:44:12 -301.532829 0.8368 BFGS: 339 17:44:12 -301.610642 0.8725 BFGS: 340 17:44:12 -301.702314 0.8313 BFGS: 341 17:44:12 -301.755820 0.8477 BFGS: 342 17:44:13 -301.801579 0.8212 BFGS: 343 17:44:13 -301.835647 0.8164 BFGS: 344 17:44:13 -301.865749 0.7916 BFGS: 345 17:44:13 -301.891200 0.7737 BFGS: 346 17:44:13 -301.914628 0.7464 BFGS: 347 17:44:13 -301.936023 0.7205 BFGS: 348 17:44:13 -301.956287 0.6895 BFGS: 349 17:44:13 -301.975415 0.6581 BFGS: 350 17:44:13 -301.993721 0.6233 BFGS: 351 17:44:13 -302.011156 0.5875 BFGS: 352 17:44:13 -302.027803 0.5492 BFGS: 353 17:44:13 -302.043583 0.5095 BFGS: 354 17:44:13 -302.058477 0.4678 BFGS: 355 17:44:13 -302.072390 0.4246 BFGS: 356 17:44:13 -302.085258 0.3795 BFGS: 357 17:44:13 -302.096978 0.3821 BFGS: 358 17:44:13 -302.107466 0.3912 BFGS: 359 17:44:13 -302.116627 0.3972 BFGS: 360 17:44:13 -302.124386 0.3992 BFGS: 361 17:44:13 -302.130482 0.3144 BFGS: 362 17:44:13 -302.133492 0.3034 BFGS: 363 17:44:14 -302.136431 0.2818 BFGS: 364 17:44:14 -302.139416 0.2732 BFGS: 365 17:44:14 -302.143996 0.2337 BFGS: 366 17:44:14 -302.147238 0.1707 BFGS: 367 17:44:14 -302.149474 0.1088 BFGS: 368 17:44:14 -302.150961 0.0498 BFGS: 369 17:44:14 -302.151932 0.0317 BFGS: 370 17:44:14 -302.152262 0.0235 BFGS: 371 17:44:14 -302.152308 0.0110 BFGS: 372 17:44:14 -302.152312 0.0014 BFGS: 373 17:44:14 -302.152312 0.0003 BFGS: 374 17:44:14 -302.152312 0.0001 BFGS: 375 17:44:14 -302.152312 0.0000 BFGS: 376 17:44:14 -302.152312 0.0000 BFGS: 377 17:44:14 -302.152312 0.0000 BFGS: 378 17:44:14 -302.152312 0.0000 BFGS: 379 17:44:14 -302.152312 0.0000 BFGS: 380 17:44:14 -302.152312 0.0000 BFGS: 381 17:44:14 -302.152312 0.0000 BFGS: 382 17:44:14 -302.152312 0.0000 BFGS: 383 17:44:15 -302.152312 0.0000 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