element(s): ['O', 'Si'] AFLOW prototype label: A2B_aP18_1_12a_6a Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5984', '0.87010487', '0.9429104', '76.7813', '118.1175', '78.8417', '0.15206517', '0.19578158', '0.90494273', '0.62962495', '0.96013063', '0.53654995', '0.30700569', '0.41729827', '0.2345875', '0.17222784', '0.56422362', '0.57303992', '0.6567716', '0.53258717', '0.78474455', '0.053493454', '0.067225853', '0.42790394', '0.78224467', '0.4564598', '0.4393908', '0.41373782', '0.15443436', '0.70511926', '0.85864819', '0.83424838', '0.060484695', '0.58091172', '0.22304174', '0.11875363', '0.31579265', '0.82282857', '0.27668212', '0.44483862', '0.73697427', '0.95020435', '0.48625355', '0.57987629', '0.23149121', '0.072724', '0.2635263', '0.60011493', '0.40005528', '0.13137364', '0.21703665', '0.48116549', '0.38687669', '0.81627269', '0.079829309', '0.8358008', '0.32195175', '0.61330998', '0.83631204', '0.80246267'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.15206517 0.19578158 0.90494273] [0.62962495 0.96013063 0.53654995] [0.30700569 0.41729827 0.2345875 ] [0.17222784 0.56422362 0.57303992] [0.6567716 0.53258717 0.78474455] [0.05349345 0.06722585 0.42790394] [0.78224467 0.4564598 0.4393908 ] [0.41373782 0.15443436 0.70511926] [0.85864819 0.83424838 0.06048469] [0.58091172 0.22304174 0.11875363] [0.31579265 0.82282857 0.27668212] [0.44483862 0.73697427 0.95020435] [0.48625355 0.57987629 0.23149121] [0.072724 0.2635263 0.60011493] [0.40005528 0.13137364 0.21703665] [0.48116549 0.38687669 0.81627269] [0.07982931 0.8358008 0.32195175] [0.61330998 0.83631204 0.80246267]] spacegroup = 1 cell = [[6.5984, 0, 0], [1.1110584338199, 5.6327679560441, 0], [-2.9321707992813, 2.0284882580256, 5.0987410878465]] ========================================= Step Time Energy fmax BFGS: 0 15:44:04 -116.189604 4.9201 BFGS: 1 15:44:04 -117.764484 4.2968 BFGS: 2 15:44:04 -118.710201 4.4892 BFGS: 3 15:44:05 -119.400900 4.3127 BFGS: 4 15:44:05 -120.019618 3.7711 BFGS: 5 15:44:05 -120.592026 2.7525 BFGS: 6 15:44:05 -121.110042 1.7258 BFGS: 7 15:44:05 -121.605779 1.7727 BFGS: 8 15:44:05 -122.049788 1.8362 BFGS: 9 15:44:05 -122.441537 1.8423 BFGS: 10 15:44:05 -122.761305 1.7911 BFGS: 11 15:44:05 -123.032018 1.7232 BFGS: 12 15:44:05 -123.269945 1.6507 BFGS: 13 15:44:05 -123.479951 1.5690 BFGS: 14 15:44:05 -123.665266 1.4774 BFGS: 15 15:44:05 -123.828621 1.3831 BFGS: 16 15:44:05 -123.972790 1.2859 BFGS: 17 15:44:05 -124.100189 1.1922 BFGS: 18 15:44:05 -124.213319 1.0949 BFGS: 19 15:44:05 -124.315407 1.0055 BFGS: 20 15:44:05 -124.409061 0.9176 BFGS: 21 15:44:05 -124.496610 0.8421 BFGS: 22 15:44:05 -124.578988 0.8118 BFGS: 23 15:44:05 -124.657359 0.8596 BFGS: 24 15:44:05 -124.732357 0.8979 BFGS: 25 15:44:05 -124.804888 0.9287 BFGS: 26 15:44:05 -124.875412 0.9524 BFGS: 27 15:44:05 -124.944373 0.9706 BFGS: 28 15:44:05 -125.012135 0.9836 BFGS: 29 15:44:05 -125.078857 0.9933 BFGS: 30 15:44:05 -125.144464 0.9997 BFGS: 31 15:44:05 -125.209042 1.0024 BFGS: 32 15:44:05 -125.272296 1.0018 BFGS: 33 15:44:05 -125.334056 0.9983 BFGS: 34 15:44:05 -125.394194 0.9922 BFGS: 35 15:44:05 -125.452612 0.9829 BFGS: 36 15:44:05 -125.509192 0.9703 BFGS: 37 15:44:05 -125.563874 0.9544 BFGS: 38 15:44:05 -125.616730 0.9357 BFGS: 39 15:44:05 -125.667794 0.9131 BFGS: 40 15:44:05 -125.717080 0.8871 BFGS: 41 15:44:05 -125.764783 0.8576 BFGS: 42 15:44:05 -125.810870 0.8259 BFGS: 43 15:44:05 -125.855742 0.7917 BFGS: 44 15:44:05 -125.897726 0.7565 BFGS: 45 15:44:05 -125.936845 0.7205 BFGS: 46 15:44:05 -125.973816 0.6851 BFGS: 47 15:44:05 -126.009160 0.6492 BFGS: 48 15:44:05 -126.043401 0.6135 BFGS: 49 15:44:05 -126.076733 0.5774 BFGS: 50 15:44:05 -126.109461 0.5432 BFGS: 51 15:44:05 -126.141766 0.5427 BFGS: 52 15:44:05 -126.173836 0.5718 BFGS: 53 15:44:05 -126.205790 0.6022 BFGS: 54 15:44:05 -126.237625 0.6328 BFGS: 55 15:44:05 -126.269413 0.6632 BFGS: 56 15:44:05 -126.301425 0.6912 BFGS: 57 15:44:05 -126.333703 0.7173 BFGS: 58 15:44:05 -126.366153 0.7396 BFGS: 59 15:44:05 -126.398906 0.7558 BFGS: 60 15:44:05 -126.432570 0.7625 BFGS: 61 15:44:05 -126.467020 0.7591 BFGS: 62 15:44:05 -126.502081 0.7385 BFGS: 63 15:44:05 -126.537462 0.6900 BFGS: 64 15:44:05 -126.572881 0.5995 BFGS: 65 15:44:05 -126.608555 0.4583 BFGS: 66 15:44:05 -126.645765 0.3771 BFGS: 67 15:44:05 -126.689295 0.4244 BFGS: 68 15:44:05 -126.728809 0.4704 BFGS: 69 15:44:05 -126.768166 0.6162 BFGS: 70 15:44:05 -126.812118 0.7545 BFGS: 71 15:44:05 -126.861291 0.8874 BFGS: 72 15:44:05 -126.914479 0.9619 BFGS: 73 15:44:05 -126.969284 0.8649 BFGS: 74 15:44:05 -127.046464 0.9380 BFGS: 75 15:44:05 -127.117209 0.9288 BFGS: 76 15:44:05 -127.218593 0.9075 BFGS: 77 15:44:05 -127.300660 0.8821 BFGS: 78 15:44:05 -127.367594 0.8888 BFGS: 79 15:44:05 -127.431211 0.9274 BFGS: 80 15:44:05 -127.494116 0.9976 BFGS: 81 15:44:05 -127.558337 1.0868 BFGS: 82 15:44:05 -127.623282 1.1870 BFGS: 83 15:44:05 -127.697774 1.2865 BFGS: 84 15:44:05 -127.792278 1.4709 BFGS: 85 15:44:05 -127.889475 1.7328 BFGS: 86 15:44:05 -128.038429 1.9747 BFGS: 87 15:44:05 -128.244374 2.0770 BFGS: 88 15:44:05 -128.437053 1.7987 BFGS: 89 15:44:05 -128.584272 1.6488 BFGS: 90 15:44:05 -128.682237 1.4389 BFGS: 91 15:44:05 -128.763081 0.9089 BFGS: 92 15:44:05 -128.817879 0.4438 BFGS: 93 15:44:05 -128.840585 0.5520 BFGS: 94 15:44:05 -128.862975 0.4538 BFGS: 95 15:44:05 -128.889219 0.5395 BFGS: 96 15:44:05 -128.905926 0.3339 BFGS: 97 15:44:05 -128.919793 0.2934 BFGS: 98 15:44:05 -128.931738 0.2795 BFGS: 99 15:44:05 -128.947750 0.4046 BFGS: 100 15:44:05 -128.962753 0.4181 BFGS: 101 15:44:05 -128.976553 0.3691 BFGS: 102 15:44:05 -128.989216 0.2943 BFGS: 103 15:44:05 -129.000537 0.3110 BFGS: 104 15:44:05 -129.010757 0.3053 BFGS: 105 15:44:05 -129.020331 0.2866 BFGS: 106 15:44:05 -129.029246 0.2729 BFGS: 107 15:44:05 -129.037942 0.2632 BFGS: 108 15:44:05 -129.046551 0.2405 BFGS: 109 15:44:05 -129.054907 0.2073 BFGS: 110 15:44:05 -129.063016 0.2009 BFGS: 111 15:44:05 -129.070538 0.2077 BFGS: 112 15:44:05 -129.077312 0.2021 BFGS: 113 15:44:05 -129.083199 0.1739 BFGS: 114 15:44:05 -129.088675 0.1767 BFGS: 115 15:44:05 -129.093653 0.1986 BFGS: 116 15:44:05 -129.100309 0.2072 BFGS: 117 15:44:05 -129.106628 0.1959 BFGS: 118 15:44:05 -129.115691 0.2434 BFGS: 119 15:44:05 -129.124681 0.2888 BFGS: 120 15:44:05 -129.133094 0.2879 BFGS: 121 15:44:05 -129.141061 0.2656 BFGS: 122 15:44:05 -129.148369 0.2651 BFGS: 123 15:44:05 -129.155169 0.2775 BFGS: 124 15:44:05 -129.161578 0.2911 BFGS: 125 15:44:05 -129.168027 0.3038 BFGS: 126 15:44:05 -129.174712 0.3185 BFGS: 127 15:44:05 -129.181613 0.3304 BFGS: 128 15:44:05 -129.189218 0.3420 BFGS: 129 15:44:05 -129.196592 0.3607 BFGS: 130 15:44:05 -129.204378 0.3892 BFGS: 131 15:44:05 -129.214430 0.3273 BFGS: 132 15:44:05 -129.226214 0.2732 BFGS: 133 15:44:05 -129.237708 0.2627 BFGS: 134 15:44:05 -129.250486 0.2825 BFGS: 135 15:44:05 -129.259953 0.3470 BFGS: 136 15:44:05 -129.272374 0.4199 BFGS: 137 15:44:05 -129.286532 0.5072 BFGS: 138 15:44:05 -129.311817 0.7416 BFGS: 139 15:44:05 -129.387436 1.1292 BFGS: 140 15:44:05 -129.512113 1.4916 BFGS: 141 15:44:05 -129.669528 1.7708 BFGS: 142 15:44:05 -129.849133 1.6790 BFGS: 143 15:44:05 -129.977385 1.2251 BFGS: 144 15:44:05 -130.027969 1.2637 BFGS: 145 15:44:05 -130.071205 0.6810 BFGS: 146 15:44:05 -130.131904 0.9600 BFGS: 147 15:44:05 -130.170050 1.3224 BFGS: 148 15:44:05 -130.209669 0.7017 BFGS: 149 15:44:05 -130.250477 0.4830 BFGS: 150 15:44:05 -130.285323 0.4658 BFGS: 151 15:44:05 -130.313954 0.4873 BFGS: 152 15:44:05 -130.337559 0.4394 BFGS: 153 15:44:05 -130.360058 0.3921 BFGS: 154 15:44:05 -130.383354 0.4026 BFGS: 155 15:44:05 -130.400199 0.3740 BFGS: 156 15:44:05 -130.416713 0.3733 BFGS: 157 15:44:05 -130.431483 0.2631 BFGS: 158 15:44:05 -130.444490 0.2071 BFGS: 159 15:44:05 -130.453183 0.1971 BFGS: 160 15:44:05 -130.462282 0.2562 BFGS: 161 15:44:05 -130.474733 0.3101 BFGS: 162 15:44:05 -130.486896 0.2868 BFGS: 163 15:44:05 -130.498432 0.3947 BFGS: 164 15:44:05 -130.503753 0.3353 BFGS: 165 15:44:05 -130.514502 0.2450 BFGS: 166 15:44:05 -130.522590 0.2106 BFGS: 167 15:44:05 -130.533323 0.2175 BFGS: 168 15:44:05 -130.540390 0.2227 BFGS: 169 15:44:05 -130.547661 0.2196 BFGS: 170 15:44:05 -130.556140 0.2255 BFGS: 171 15:44:05 -130.566159 0.2355 BFGS: 172 15:44:05 -130.573772 0.2456 BFGS: 173 15:44:05 -130.580602 0.2364 BFGS: 174 15:44:05 -130.586068 0.2231 BFGS: 175 15:44:05 -130.591412 0.1747 BFGS: 176 15:44:05 -130.596404 0.1511 BFGS: 177 15:44:05 -130.600956 0.1502 BFGS: 178 15:44:05 -130.605325 0.1826 BFGS: 179 15:44:05 -130.610411 0.2290 BFGS: 180 15:44:05 -130.615251 0.2408 BFGS: 181 15:44:05 -130.619723 0.2030 BFGS: 182 15:44:05 -130.622939 0.1599 BFGS: 183 15:44:05 -130.625979 0.1577 BFGS: 184 15:44:05 -130.629422 0.1767 BFGS: 185 15:44:05 -130.633304 0.2242 BFGS: 186 15:44:05 -130.637508 0.2761 BFGS: 187 15:44:05 -130.641895 0.2885 BFGS: 188 15:44:05 -130.646568 0.2726 BFGS: 189 15:44:05 -130.651498 0.2365 BFGS: 190 15:44:05 -130.656441 0.1994 BFGS: 191 15:44:05 -130.661379 0.2188 BFGS: 192 15:44:05 -130.666272 0.2269 BFGS: 193 15:44:05 -130.671258 0.2233 BFGS: 194 15:44:05 -130.676335 0.2077 BFGS: 195 15:44:05 -130.681293 0.2146 BFGS: 196 15:44:05 -130.686062 0.2148 BFGS: 197 15:44:05 -130.690420 0.2053 BFGS: 198 15:44:05 -130.694943 0.1979 BFGS: 199 15:44:05 -130.699384 0.1924 BFGS: 200 15:44:05 -130.704681 0.1854 BFGS: 201 15:44:05 -130.712158 0.1831 BFGS: 202 15:44:05 -130.716903 0.1827 BFGS: 203 15:44:05 -130.721810 0.4347 BFGS: 204 15:44:05 -130.727038 0.2972 BFGS: 205 15:44:05 -130.736350 0.2629 BFGS: 206 15:44:05 -130.746049 0.2741 BFGS: 207 15:44:05 -130.756277 0.3642 BFGS: 208 15:44:05 -130.765105 0.2979 BFGS: 209 15:44:05 -130.773506 0.2871 BFGS: 210 15:44:05 -130.782932 0.3192 BFGS: 211 15:44:05 -130.791498 0.3505 BFGS: 212 15:44:05 -130.800503 0.3634 BFGS: 213 15:44:05 -130.809267 0.3610 BFGS: 214 15:44:05 -130.817501 0.3434 BFGS: 215 15:44:05 -130.825397 0.3420 BFGS: 216 15:44:05 -130.832892 0.3488 BFGS: 217 15:44:05 -130.840143 0.3536 BFGS: 218 15:44:05 -130.847024 0.3610 BFGS: 219 15:44:05 -130.853803 0.3716 BFGS: 220 15:44:05 -130.863099 0.3751 BFGS: 221 15:44:05 -130.877414 0.4549 BFGS: 222 15:44:05 -130.898406 0.5505 BFGS: 223 15:44:05 -130.928720 0.6515 BFGS: 224 15:44:05 -130.971060 0.7491 BFGS: 225 15:44:05 -131.027050 0.8154 BFGS: 226 15:44:05 -131.093519 0.7977 BFGS: 227 15:44:05 -131.155344 0.6468 BFGS: 228 15:44:06 -131.196001 0.5193 BFGS: 229 15:44:06 -131.226247 0.5031 BFGS: 230 15:44:06 -131.249066 0.5100 BFGS: 231 15:44:06 -131.270587 0.4961 BFGS: 232 15:44:06 -131.286805 0.4955 BFGS: 233 15:44:06 -131.303635 0.4727 BFGS: 234 15:44:06 -131.316545 0.4394 BFGS: 235 15:44:06 -131.328551 0.3822 BFGS: 236 15:44:06 -131.337943 0.3661 BFGS: 237 15:44:06 -131.345771 0.2144 BFGS: 238 15:44:06 -131.350951 0.2240 BFGS: 239 15:44:06 -131.354527 0.1576 BFGS: 240 15:44:06 -131.359290 0.1608 BFGS: 241 15:44:06 -131.362725 0.1680 BFGS: 242 15:44:06 -131.365656 0.1720 BFGS: 243 15:44:06 -131.369527 0.1244 BFGS: 244 15:44:06 -131.371566 0.0821 BFGS: 245 15:44:06 -131.372387 0.0546 BFGS: 246 15:44:06 -131.372796 0.0472 BFGS: 247 15:44:06 -131.373230 0.0399 BFGS: 248 15:44:06 -131.373617 0.0394 BFGS: 249 15:44:06 -131.373886 0.0365 BFGS: 250 15:44:06 -131.374063 0.0281 BFGS: 251 15:44:06 -131.374198 0.0305 BFGS: 252 15:44:06 -131.374308 0.0280 BFGS: 253 15:44:06 -131.374408 0.0259 BFGS: 254 15:44:06 -131.374523 0.0326 BFGS: 255 15:44:06 -131.374675 0.0335 BFGS: 256 15:44:06 -131.374843 0.0326 BFGS: 257 15:44:06 -131.374979 0.0320 BFGS: 258 15:44:06 -131.375062 0.0206 BFGS: 259 15:44:06 -131.375112 0.0160 BFGS: 260 15:44:06 -131.375150 0.0156 BFGS: 261 15:44:06 -131.375182 0.0171 BFGS: 262 15:44:06 -131.375207 0.0146 BFGS: 263 15:44:06 -131.375222 0.0095 BFGS: 264 15:44:06 -131.375232 0.0082 BFGS: 265 15:44:06 -131.375239 0.0073 BFGS: 266 15:44:06 -131.375246 0.0057 BFGS: 267 15:44:06 -131.375250 0.0053 BFGS: 268 15:44:06 -131.375252 0.0033 BFGS: 269 15:44:06 -131.375253 0.0024 BFGS: 270 15:44:06 -131.375254 0.0023 BFGS: 271 15:44:06 -131.375255 0.0022 BFGS: 272 15:44:06 -131.375257 0.0027 BFGS: 273 15:44:06 -131.375258 0.0034 BFGS: 274 15:44:06 -131.375260 0.0042 BFGS: 275 15:44:06 -131.375263 0.0044 BFGS: 276 15:44:06 -131.375266 0.0034 BFGS: 277 15:44:06 -131.375268 0.0026 BFGS: 278 15:44:06 -131.375269 0.0016 BFGS: 279 15:44:06 -131.375270 0.0011 BFGS: 280 15:44:06 -131.375270 0.0007 BFGS: 281 15:44:06 -131.375270 0.0006 BFGS: 282 15:44:06 -131.375270 0.0003 BFGS: 283 15:44:06 -131.375270 0.0001 BFGS: 284 15:44:06 -131.375270 0.0001 BFGS: 285 15:44:06 -131.375270 0.0000 BFGS: 286 15:44:06 -131.375270 0.0000 BFGS: 287 15:44:06 -131.375270 0.0000 BFGS: 288 15:44:06 -131.375270 0.0000 BFGS: 289 15:44:06 -131.375270 0.0000 BFGS: 290 15:44:06 -131.375270 0.0000 BFGS: 291 15:44:06 -131.375270 0.0000 BFGS: 292 15:44:06 -131.375270 0.0000 BFGS: 293 15:44:06 -131.375270 0.0000 BFGS: 294 15:44:06 -131.375270 0.0000 BFGS: 295 15:44:06 -131.375270 0.0000 BFGS: 296 15:44:06 -131.375270 0.0000 BFGS: 297 15:44:06 -131.375270 0.0000 BFGS: 298 15:44:06 -131.375270 0.0000 BFGS: 299 15:44:06 -131.375270 0.0000 BFGS: 300 15:44:06 -131.375270 0.0000 BFGS: 301 15:44:06 -131.375270 0.0000 BFGS: 302 15:44:06 -131.375270 0.0000 BFGS: 303 15:44:06 -131.375270 0.0000 Minimization converged after 303 steps. Maximum force component: 6.582914344445708e-09 eV/Angstrom Maximum stress component: 1.1994567798406202e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.02249789 0.95373506 0.74487042] [0.67542539 0.03604932 0.3668415 ] [0.34897216 0.41328777 0.25542355] [0.25637146 0.58931757 0.55987455] [0.63659122 0.5886393 0.86514022] [0.03629531 0.09705593 0.38584903] [0.74990909 0.43477557 0.46019636] [0.57823824 0.12667434 0.80422906] [0.92526932 0.79146264 0.15520061] [0.3707739 0.31022281 0.96326608] [0.32536794 0.89588315 0.27075732] [0.52332902 0.76311546 0.08259733] [0.49397321 0.62403832 0.28264853] [0.88648679 0.13410579 0.50131932] [0.40819746 0.16753019 0.19894987] [0.46032235 0.40786676 0.79576373] [0.12755618 0.85019655 0.33827546] [0.67512305 0.81504348 0.97053039]] cellpar = Cell([[6.8828965800520345, -0.35715589268072484, -0.036360951808019064], [0.8361096605907512, 5.3236879513415065, 0.3779467543232061], [-3.2253382496296665, 2.4155181844266354, 6.486081349749554]]) forces = [[-5.78714820e-10 2.03533033e-09 4.07765202e-09] [-2.45687163e-10 -2.09266812e-09 -1.40847095e-10] [-4.16091600e-10 -3.09599996e-09 2.87059135e-09] [ 2.19127289e-09 -4.48266185e-09 5.55084712e-10] [-1.54551834e-09 4.05568037e-10 1.19185655e-09] [ 8.94624125e-10 -9.59096454e-11 5.55678273e-10] [-7.48129111e-10 7.19237180e-11 -9.43188593e-10] [-3.13494387e-09 1.37610299e-09 -2.90633033e-09] [ 2.48270295e-09 -6.58291434e-09 -2.32212925e-09] [ 1.32971937e-09 -1.47832455e-09 3.41953323e-10] [-1.81427721e-09 5.06894641e-09 -1.86017272e-09] [ 5.79946591e-09 7.32528169e-10 2.82498322e-09] [ 2.67770087e-10 -2.19645762e-09 -1.09054226e-09] [-1.69569487e-10 2.55857029e-09 -2.85974580e-09] [-6.22999803e-10 -8.86903594e-10 -1.88481089e-09] [-2.28146923e-10 1.37992903e-09 -3.65880710e-10] [-3.31243914e-09 4.52642685e-09 1.32652443e-09] [-1.49037484e-10 2.75651428e-09 6.29317992e-10]] stress = [ 2.38964992e-11 -6.93777003e-11 -1.19945678e-10 -1.43249004e-11 9.83046344e-12 -3.20724477e-11] energy per atom = -7.2986260970341466 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0