element(s): ['B', 'C'] AFLOW prototype label: A4B_hR15_166_2h_ac Parameter names: ['a', 'c/a', 'x2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.644043', '2.144954', '0.11019118', '0.69353234', '0.1914352', '0.50606926', '0.82964171'] model name: Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'C', 'C'] representative atom coordinates = [[0.16736571 0.83263429 0.52616663] [0.89214252 0.10785748 0.61392674] [0. 0. 0. ] [0. 0. 0.11019118]] spacegroup = 166 cell = [[5.644, 0, 0], [-2.822, 4.8878473789594, 0], [0, 0, 12.1062]] ========================================= Step Time Energy fmax BFGS: 0 18:13:32 -105.507176 4.0242 BFGS: 1 18:13:32 -106.872967 2.4831 BFGS: 2 18:13:32 -107.389760 3.8505 BFGS: 3 18:13:33 -107.662479 12.7750 BFGS: 4 18:13:33 -105.773511 6.2110 BFGS: 5 18:13:33 -107.375025 5.2943 BFGS: 6 18:13:33 -111.042657 10.4316 BFGS: 7 18:13:33 -112.874182 15.2109 BFGS: 8 18:13:33 -113.551703 11.9633 BFGS: 9 18:13:33 -115.102861 5.8817 BFGS: 10 18:13:33 -116.819766 4.5588 BFGS: 11 18:13:33 -118.518949 3.2037 BFGS: 12 18:13:33 -120.199124 2.4831 BFGS: 13 18:13:33 -121.639057 1.9076 BFGS: 14 18:13:33 -122.062008 2.9874 BFGS: 15 18:13:33 -122.851601 7.4454 BFGS: 16 18:13:33 -123.484033 6.8722 BFGS: 17 18:13:33 -123.841810 9.9921 BFGS: 18 18:13:33 -125.753045 5.4545 BFGS: 19 18:13:33 -125.278034 19.6640 BFGS: 20 18:13:33 -126.109820 21.5321 BFGS: 21 18:13:33 -126.900803 4.9496 BFGS: 22 18:13:33 -127.225275 2.8042 BFGS: 23 18:13:33 -127.506654 2.8840 BFGS: 24 18:13:33 -127.762683 1.9880 BFGS: 25 18:13:33 -127.994672 1.9753 BFGS: 26 18:13:33 -128.204841 2.5684 BFGS: 27 18:13:33 -128.395907 3.0998 BFGS: 28 18:13:33 -128.570851 3.5516 BFGS: 29 18:13:33 -128.732809 3.9150 BFGS: 30 18:13:34 -128.884913 4.1866 BFGS: 31 18:13:34 -129.030115 4.3678 BFGS: 32 18:13:34 -129.171027 4.4630 BFGS: 33 18:13:34 -129.309792 4.4792 BFGS: 34 18:13:34 -129.448045 4.4249 BFGS: 35 18:13:34 -129.586923 4.3090 BFGS: 36 18:13:34 -129.727134 4.1411 BFGS: 37 18:13:34 -129.869046 3.9306 BFGS: 38 18:13:34 -130.012773 3.6867 BFGS: 39 18:13:34 -130.158255 3.4189 BFGS: 40 18:13:34 -130.305326 3.1367 BFGS: 41 18:13:34 -130.453757 2.8505 BFGS: 42 18:13:34 -130.603294 2.5724 BFGS: 43 18:13:34 -130.753681 2.3173 BFGS: 44 18:13:34 -130.904672 2.1040 BFGS: 45 18:13:34 -131.056043 1.9550 BFGS: 46 18:13:34 -131.207596 2.4835 BFGS: 47 18:13:34 -131.359156 3.1370 BFGS: 48 18:13:34 -131.510578 3.7948 BFGS: 49 18:13:34 -131.661739 4.4547 BFGS: 50 18:13:35 -131.812540 5.1152 BFGS: 51 18:13:35 -131.962903 5.7750 BFGS: 52 18:13:35 -132.112769 6.4329 BFGS: 53 18:13:35 -132.262095 7.0882 BFGS: 54 18:13:35 -132.410858 7.7398 BFGS: 55 18:13:35 -132.559049 8.3869 BFGS: 56 18:13:35 -132.706673 9.0286 BFGS: 57 18:13:35 -132.853752 9.6639 BFGS: 58 18:13:35 -133.000325 10.2918 BFGS: 59 18:13:35 -133.146445 10.9112 BFGS: 60 18:13:35 -133.292186 11.5207 BFGS: 61 18:13:35 -133.437643 12.1189 BFGS: 62 18:13:35 -133.582935 12.7044 BFGS: 63 18:13:35 -133.728210 13.2752 BFGS: 64 18:13:35 -133.873648 13.8294 BFGS: 65 18:13:35 -134.019470 14.3649 BFGS: 66 18:13:35 -134.165942 14.8793 BFGS: 67 18:13:35 -134.313386 15.3698 BFGS: 68 18:13:35 -134.462188 15.8337 BFGS: 69 18:13:36 -134.612805 16.2678 BFGS: 70 18:13:36 -134.765779 16.6689 BFGS: 71 18:13:36 -134.921747 17.0333 BFGS: 72 18:13:36 -135.081442 17.3576 BFGS: 73 18:13:36 -135.245703 17.6380 BFGS: 74 18:13:36 -135.415477 17.8709 BFGS: 75 18:13:36 -135.591806 18.0527 BFGS: 76 18:13:36 -135.775820 18.1802 BFGS: 77 18:13:36 -135.968710 18.2506 BFGS: 78 18:13:36 -136.171695 18.2616 BFGS: 79 18:13:36 -136.385971 18.2113 BFGS: 80 18:13:36 -136.612642 18.0979 BFGS: 81 18:13:36 -136.852624 17.9198 BFGS: 82 18:13:36 -137.106510 17.6753 BFGS: 83 18:13:36 -137.374396 17.3626 BFGS: 84 18:13:36 -137.655667 16.9810 BFGS: 85 18:13:37 -137.948789 16.5333 BFGS: 86 18:13:37 -138.251188 16.0277 BFGS: 87 18:13:37 -138.559353 15.4810 BFGS: 88 18:13:37 -138.869280 14.9153 BFGS: 89 18:13:37 -139.177050 14.3743 BFGS: 90 18:13:38 -139.480211 13.7963 BFGS: 91 18:13:38 -139.773130 13.8829 BFGS: 92 18:13:38 -140.076873 10.1835 BFGS: 93 18:13:38 -140.350920 12.7299 BFGS: 94 18:13:38 -140.625949 14.4537 BFGS: 95 18:13:38 -140.936185 16.8709 BFGS: 96 18:13:38 -140.284518 3.7923 BFGS: 97 18:13:38 -141.335623 7.2514 BFGS: 98 18:13:38 -144.097679 40.7231 BFGS: 99 18:13:38 -144.038986 45.5627 BFGS: 100 18:13:38 -144.891565 24.3635 BFGS: 101 18:13:38 -145.052483 4.3549 BFGS: 102 18:13:38 -145.108104 2.1455 BFGS: 103 18:13:38 -145.185511 2.2185 BFGS: 104 18:13:38 -145.305093 2.8660 BFGS: 105 18:13:38 -145.313521 1.4030 BFGS: 106 18:13:38 -145.316920 0.7181 BFGS: 107 18:13:39 -145.334775 1.8771 BFGS: 108 18:13:39 -145.350935 2.7063 BFGS: 109 18:13:39 -145.367074 2.8458 BFGS: 110 18:13:39 -145.382848 2.6174 BFGS: 111 18:13:39 -145.397964 2.2254 BFGS: 112 18:13:39 -145.412415 1.7822 BFGS: 113 18:13:39 -145.426391 1.3444 BFGS: 114 18:13:39 -145.440154 0.9418 BFGS: 115 18:13:39 -145.453953 0.6004 BFGS: 116 18:13:39 -145.467995 0.4526 BFGS: 117 18:13:40 -145.482425 0.7631 BFGS: 118 18:13:40 -145.497336 1.0266 BFGS: 119 18:13:40 -145.512773 1.2443 BFGS: 120 18:13:40 -145.528742 1.4190 BFGS: 121 18:13:40 -145.545218 1.5530 BFGS: 122 18:13:40 -145.562149 1.6490 BFGS: 123 18:13:40 -145.579462 1.7096 BFGS: 124 18:13:40 -145.597062 1.7374 BFGS: 125 18:13:40 -145.614835 1.7355 BFGS: 126 18:13:40 -145.632656 1.7067 BFGS: 127 18:13:40 -145.650384 1.6545 BFGS: 128 18:13:40 -145.667871 1.5820 BFGS: 129 18:13:40 -145.684963 1.4925 BFGS: 130 18:13:40 -145.701505 1.3891 BFGS: 131 18:13:40 -145.717342 1.2746 BFGS: 132 18:13:40 -145.732328 1.1518 BFGS: 133 18:13:40 -145.746319 1.0228 BFGS: 134 18:13:40 -145.759182 0.8901 BFGS: 135 18:13:40 -145.770791 0.7554 BFGS: 136 18:13:40 -145.781027 0.6207 BFGS: 137 18:13:41 -145.789779 0.4884 BFGS: 138 18:13:41 -145.796940 0.3615 BFGS: 139 18:13:41 -145.802405 0.2464 BFGS: 140 18:13:41 -145.806067 0.1888 BFGS: 141 18:13:41 -145.807813 0.2356 BFGS: 142 18:13:41 -145.808099 0.2406 BFGS: 143 18:13:41 -145.808497 0.3915 BFGS: 144 18:13:41 -145.808686 0.3539 BFGS: 145 18:13:41 -145.809018 0.5069 BFGS: 146 18:13:41 -145.809225 0.4967 BFGS: 147 18:13:41 -145.809329 0.2680 BFGS: 148 18:13:41 -145.809385 0.2403 BFGS: 149 18:13:41 -145.809402 0.2159 BFGS: 150 18:13:41 -145.809415 0.1977 BFGS: 151 18:13:41 -145.809421 0.1900 BFGS: 152 18:13:41 -145.809429 0.2571 BFGS: 153 18:13:41 -145.809432 0.2697 BFGS: 154 18:13:41 -145.809460 0.3669 BFGS: 155 18:13:41 -145.809513 0.4829 BFGS: 156 18:13:41 -145.809675 0.7075 BFGS: 157 18:13:42 -145.810075 1.0591 BFGS: 158 18:13:42 -145.811144 1.6512 BFGS: 159 18:13:42 -145.813898 2.6184 BFGS: 160 18:13:42 -145.821015 4.1900 BFGS: 161 18:13:42 -145.832018 5.3926 BFGS: 162 18:13:42 -145.841988 5.9176 BFGS: 163 18:13:42 -145.852118 6.2027 BFGS: 164 18:13:42 -145.862436 6.3544 BFGS: 165 18:13:42 -145.872917 6.4232 BFGS: 166 18:13:42 -145.883503 6.4323 BFGS: 167 18:13:42 -145.894174 6.4010 BFGS: 168 18:13:42 -145.904870 6.3350 BFGS: 169 18:13:42 -145.915606 6.2497 BFGS: 170 18:13:42 -145.926282 6.1364 BFGS: 171 18:13:42 -145.937025 6.0291 BFGS: 172 18:13:42 -145.947506 5.8643 BFGS: 173 18:13:42 -145.958445 5.8110 BFGS: 174 18:13:42 -145.968153 5.4708 BFGS: 175 18:13:42 -145.979539 5.5619 BFGS: 176 18:13:42 -145.989265 5.2404 BFGS: 177 18:13:42 -145.999710 5.1417 BFGS: 178 18:13:42 -146.009653 4.9324 BFGS: 179 18:13:42 -146.019725 4.7990 BFGS: 180 18:13:42 -146.029518 4.6204 BFGS: 181 18:13:42 -146.039327 4.4974 BFGS: 182 18:13:43 -146.048847 4.3296 BFGS: 183 18:13:43 -146.058399 4.2393 BFGS: 184 18:13:43 -146.067524 4.0513 BFGS: 185 18:13:43 -146.076900 4.0573 BFGS: 186 18:13:43 -146.085364 3.7371 BFGS: 187 18:13:43 -146.094750 3.9802 BFGS: 188 18:13:43 -146.102718 3.6015 BFGS: 189 18:13:43 -146.111307 3.6892 BFGS: 190 18:13:43 -146.119179 3.4929 BFGS: 191 18:13:43 -146.127136 3.4925 BFGS: 192 18:13:43 -146.134648 3.3521 BFGS: 193 18:13:43 -146.142122 3.3529 BFGS: 194 18:13:43 -146.149173 3.2136 BFGS: 195 18:13:43 -146.156210 3.2607 BFGS: 196 18:13:43 -146.162729 3.0652 BFGS: 197 18:13:43 -146.169388 3.2367 BFGS: 198 18:13:43 -146.175327 2.9276 BFGS: 199 18:13:43 -146.181534 3.1804 BFGS: 200 18:13:43 -146.187061 2.9292 BFGS: 201 18:13:43 -146.192650 3.0592 BFGS: 202 18:13:43 -146.197794 2.9082 BFGS: 203 18:13:43 -146.202857 2.9812 BFGS: 204 18:13:43 -146.207568 2.8613 BFGS: 205 18:13:43 -146.212163 2.9342 BFGS: 206 18:13:43 -146.216426 2.8019 BFGS: 207 18:13:44 -146.220590 2.9175 BFGS: 208 18:13:44 -146.224403 2.7295 BFGS: 209 18:13:44 -146.228162 2.9324 BFGS: 210 18:13:44 -146.231546 2.6810 BFGS: 211 18:13:44 -146.234893 2.9169 BFGS: 212 18:13:44 -146.237912 2.7035 BFGS: 213 18:13:44 -146.240857 2.8669 BFGS: 214 18:13:44 -146.243563 2.7173 BFGS: 215 18:13:44 -146.246181 2.8335 BFGS: 216 18:13:44 -146.248625 2.7049 BFGS: 217 18:13:44 -146.251007 2.8186 BFGS: 218 18:13:44 -146.253273 2.6713 BFGS: 219 18:13:44 -146.255539 2.8254 BFGS: 220 18:13:44 -146.257760 2.6213 BFGS: 221 18:13:44 -146.260083 2.8595 BFGS: 222 18:13:44 -146.262472 2.5975 BFGS: 223 18:13:44 -146.265123 2.8923 BFGS: 224 18:13:44 -146.268065 2.6547 BFGS: 225 18:13:44 -146.271579 2.9332 BFGS: 226 18:13:44 -146.275847 2.7576 BFGS: 227 18:13:44 -146.281363 3.0866 BFGS: 228 18:13:44 -146.288758 2.9774 BFGS: 229 18:13:44 -146.298357 3.4854 BFGS: 230 18:13:44 -146.310431 3.2843 BFGS: 231 18:13:44 -146.324270 3.7492 BFGS: 232 18:13:44 -146.342836 2.9181 BFGS: 233 18:13:44 -146.359164 4.7328 BFGS: 234 18:13:44 -146.374383 3.7426 BFGS: 235 18:13:44 -146.386301 3.9965 BFGS: 236 18:13:44 -146.395939 3.1489 BFGS: 237 18:13:44 -146.404781 3.5396 BFGS: 238 18:13:44 -146.412430 2.8639 BFGS: 239 18:13:44 -146.419534 3.0773 BFGS: 240 18:13:44 -146.425954 2.6285 BFGS: 241 18:13:44 -146.431845 2.6999 BFGS: 242 18:13:44 -146.437293 2.4133 BFGS: 243 18:13:44 -146.442226 2.3784 BFGS: 244 18:13:44 -146.446823 2.2290 BFGS: 245 18:13:45 -146.450903 2.0273 BFGS: 246 18:13:45 -146.454770 2.3328 BFGS: 247 18:13:45 -146.457878 1.2839 BFGS: 248 18:13:45 -146.460915 2.2883 BFGS: 249 18:13:45 -146.463490 2.0091 BFGS: 250 18:13:45 -146.465785 2.0796 BFGS: 251 18:13:45 -146.468201 1.7349 BFGS: 252 18:13:45 -146.469859 2.4314 BFGS: 253 18:13:45 -146.471155 1.5004 BFGS: 254 18:13:45 -146.473302 2.0249 BFGS: 255 18:13:45 -146.475635 2.1964 BFGS: 256 18:13:45 -146.477124 1.7123 BFGS: 257 18:13:45 -146.478383 1.6908 BFGS: 258 18:13:45 -146.479487 1.3150 BFGS: 259 18:13:45 -146.480388 1.0696 BFGS: 260 18:13:45 -146.481092 0.6973 BFGS: 261 18:13:45 -146.481570 0.3857 BFGS: 262 18:13:45 -146.481771 0.0902 BFGS: 263 18:13:45 -146.481799 0.1457 BFGS: 264 18:13:45 -146.481821 0.1449 BFGS: 265 18:13:45 -146.481826 0.0640 BFGS: 266 18:13:45 -146.481827 0.0089 BFGS: 267 18:13:45 -146.481827 0.0046 BFGS: 268 18:13:45 -146.481827 0.0005 BFGS: 269 18:13:45 -146.481827 0.0000 BFGS: 270 18:13:45 -146.481827 0.0000 BFGS: 271 18:13:45 -146.481827 0.0000 BFGS: 272 18:13:45 -146.481827 0.0000 BFGS: 273 18:13:45 -146.481827 0.0000 Minimization converged after 273 steps. Maximum force component: 1.239806525752854e-10 eV/Angstrom Maximum stress component: 4.165977557807899e-12 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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.48116664e-01 8.51883336e-01 5.16610088e-01] [1.48116664e-01 2.96233327e-01 5.16610088e-01] [7.03766673e-01 8.51883336e-01 5.16610088e-01] [8.51883336e-01 1.48116664e-01 4.83389912e-01] [2.96233327e-01 1.48116664e-01 4.83389912e-01] [8.51883336e-01 7.03766673e-01 4.83389912e-01] [8.14783330e-01 1.85216670e-01 8.49943421e-01] [8.14783330e-01 6.29566661e-01 8.49943421e-01] [3.70433339e-01 1.85216670e-01 8.49943421e-01] [5.18550003e-01 4.81449997e-01 8.16723246e-01] [9.62899994e-01 4.81449997e-01 8.16723246e-01] [5.18550003e-01 3.71000059e-02 8.16723246e-01] [4.81449997e-01 5.18550003e-01 1.83276754e-01] [4.81449997e-01 9.62899994e-01 1.83276754e-01] [3.71000059e-02 5.18550003e-01 1.83276754e-01] [1.85216670e-01 8.14783330e-01 1.50056579e-01] [6.29566661e-01 8.14783330e-01 1.50056579e-01] [1.85216670e-01 3.70433339e-01 1.50056579e-01] [9.14170099e-01 8.58299010e-02 5.72564806e-01] [9.14170099e-01 8.28340198e-01 5.72564806e-01] [1.71659802e-01 8.58299010e-02 5.72564806e-01] [8.58299010e-02 9.14170099e-01 4.27435194e-01] [8.28340198e-01 9.14170099e-01 4.27435194e-01] [8.58299010e-02 1.71659802e-01 4.27435194e-01] [5.80836766e-01 4.19163234e-01 9.05898139e-01] [5.80836766e-01 1.61673531e-01 9.05898139e-01] [8.38326469e-01 4.19163234e-01 9.05898139e-01] [7.52496568e-01 2.47503432e-01 7.60768528e-01] [4.95006865e-01 2.47503432e-01 7.60768528e-01] [7.52496568e-01 5.04993135e-01 7.60768528e-01] [2.47503432e-01 7.52496568e-01 2.39231472e-01] [2.47503432e-01 4.95006865e-01 2.39231472e-01] [5.04993135e-01 7.52496568e-01 2.39231472e-01] [4.19163234e-01 5.80836766e-01 9.41018611e-02] [1.61673531e-01 5.80836766e-01 9.41018611e-02] [4.19163234e-01 8.38326469e-01 9.41018611e-02] [6.81418386e-17 1.36283677e-16 1.46731166e-16] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [1.24429787e-32 1.31257475e-32 1.06472232e-01] [9.08557849e-17 1.81711570e-16 8.93527768e-01] [6.66666667e-01 3.33333333e-01 4.39805565e-01] [6.66666667e-01 3.33333333e-01 2.26861102e-01] [3.33333333e-01 6.66666667e-01 7.73138898e-01] [3.33333333e-01 6.66666667e-01 5.60194435e-01]] cellpar = Cell([[4.720349454267077, 3.739285765047026e-17, -9.817454872797637e-36], [-2.3601747271335385, 4.087942542135251, -2.3364236980137332e-35], [-2.606126506209148e-36, -6.661211664713131e-35, 13.276461710386128]]) forces = [[-8.48509072e-12 4.89886941e-12 -1.23980653e-10] [ 1.96923827e-26 -9.79773882e-12 -1.23980653e-10] [ 8.48509072e-12 4.89886941e-12 -1.23980653e-10] [ 8.48509072e-12 -4.89886941e-12 1.23980653e-10] [-8.48509072e-12 -4.89886941e-12 1.23980653e-10] [ 1.06897057e-27 9.79773882e-12 1.23980653e-10] [-8.48509072e-12 4.89886941e-12 -1.23980653e-10] [-8.27406576e-27 -9.79773882e-12 -1.23980653e-10] [ 8.48509072e-12 4.89886941e-12 -1.23980653e-10] [ 8.48509072e-12 -4.89886941e-12 1.23980653e-10] [-8.48509072e-12 -4.89886941e-12 1.23980653e-10] [-6.34664495e-27 9.79773882e-12 1.23980653e-10] [-8.48509072e-12 4.89886941e-12 -1.23980653e-10] [ 5.82979821e-27 -9.79773882e-12 -1.23980653e-10] [ 8.48509072e-12 4.89886941e-12 -1.23980653e-10] [ 8.48509072e-12 -4.89886941e-12 1.23980653e-10] [-8.48509072e-12 -4.89886941e-12 1.23980653e-10] [-2.00135070e-27 9.79773882e-12 1.23980653e-10] [-2.36952549e-11 1.36804618e-11 8.37597238e-11] [-2.14658522e-26 -2.73609236e-11 8.37597238e-11] [ 2.36952549e-11 1.36804618e-11 8.37597238e-11] [ 2.36952549e-11 -1.36804618e-11 -8.37597238e-11] [-2.36952549e-11 -1.36804618e-11 -8.37597238e-11] [ 1.06085420e-26 2.73609236e-11 -8.37597238e-11] [-2.36952549e-11 1.36804618e-11 8.37597238e-11] [ 1.56618928e-26 -2.73609236e-11 8.37597238e-11] [ 2.36952549e-11 1.36804618e-11 8.37597238e-11] [ 2.36952549e-11 -1.36804618e-11 -8.37597238e-11] [-2.36952549e-11 -1.36804618e-11 -8.37597238e-11] [-1.57340838e-27 2.73609236e-11 -8.37597238e-11] [-2.36952549e-11 1.36804618e-11 8.37597238e-11] [ 1.57340838e-27 -2.73609236e-11 8.37597238e-11] [ 2.36952549e-11 1.36804618e-11 8.37597238e-11] [ 2.36952549e-11 -1.36804618e-11 -8.37597238e-11] [-2.36952549e-11 -1.36804618e-11 -8.37597238e-11] [-1.15236772e-27 2.73609236e-11 -8.37597238e-11] [-3.87885327e-32 4.47891396e-32 -1.86191673e-29] [ 8.27261613e-49 4.47891396e-32 1.86191673e-29] [-5.17180437e-32 4.47891396e-32 -1.86191673e-29] [-1.86184957e-30 3.22481805e-30 2.22570573e-11] [-3.30995479e-30 -1.43325247e-30 -2.22570573e-11] [-6.20616524e-31 2.50819182e-30 2.22570573e-11] [-5.89585698e-30 1.07493935e-30 -2.22570573e-11] [-5.79242089e-30 1.43325247e-30 2.22570573e-11] [-4.13744349e-30 -1.43325247e-30 -2.22570573e-11]] stress = [-1.60175103e-13 -1.60175103e-13 -4.16597756e-12 -1.98450408e-29 -2.29150793e-29 4.27930935e-28] energy per atom = -3.2551517153854705 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0