element(s): ['Fe', 'P'] AFLOW prototype label: AB4_mP30_14_ae_6e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.645', '1.7990713', '0.92327011', '143.2042', '0.13988098', '0.83071461', '0.75921487', '0.20011901', '0.053247469', '0.44972114', '0.34931003', '0.89277599', '0.2032624', '0.26449398', '0.11401909', '0.066897432', '0.36996682', '0.55512994', '0.29832254', '0.92445868', '0.72575535', '0.78924156', '0.49474961', '0.71815058', '0.02681216'] model name: EAM_Dynamo_AcklandMendelevSrolovitz_2004_FeP__MO_884343146310_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'P', 'P', 'P', 'P', 'P', 'P'] representative atom coordinates = [[0. 0. 0. ] [0.86011902 0.83071461 0.38066611] [0.79988099 0.05324747 0.75039787] [0.65068997 0.89277599 0.14604763] [0.73550602 0.11401909 0.19759655] [0.63003318 0.55512994 0.07164428] [0.07554132 0.72575535 0.13521712] [0.50525039 0.71815058 0.46793745]] spacegroup = 14 cell = [[4.6739, 0, 0], [0, 13.7539, 0], [1.4142437583963, 0, 6.9152675401489]] ========================================= Step Time Energy fmax BFGS: 0 09:22:27 2.884582 8.9505 BFGS: 1 09:22:28 -4.941947 7.7400 BFGS: 2 09:22:28 -10.822789 7.1095 BFGS: 3 09:22:28 -14.808180 6.9666 BFGS: 4 09:22:28 -17.721130 6.8427 BFGS: 5 09:22:28 -19.993113 6.7294 BFGS: 6 09:22:28 -21.862143 6.6229 BFGS: 7 09:22:28 -23.466239 6.5220 BFGS: 8 09:22:28 -24.888739 6.4251 BFGS: 9 09:22:28 -26.181498 6.3316 BFGS: 10 09:22:28 -27.378003 6.2400 BFGS: 11 09:22:28 -28.500561 6.1499 BFGS: 12 09:22:28 -29.564626 6.0611 BFGS: 13 09:22:28 -30.581186 5.9735 BFGS: 14 09:22:28 -31.558517 5.8869 BFGS: 15 09:22:28 -32.502366 5.8012 BFGS: 16 09:22:28 -33.417057 5.7164 BFGS: 17 09:22:28 -34.305929 5.6327 BFGS: 18 09:22:28 -35.171637 5.5501 BFGS: 19 09:22:28 -36.016377 5.4685 BFGS: 20 09:22:28 -36.841851 5.3882 BFGS: 21 09:22:28 -37.649444 5.3092 BFGS: 22 09:22:28 -38.440306 5.2312 BFGS: 23 09:22:28 -39.215447 5.1543 BFGS: 24 09:22:28 -39.975786 5.0785 BFGS: 25 09:22:28 -40.722115 5.0038 BFGS: 26 09:22:28 -41.455115 4.9301 BFGS: 27 09:22:28 -42.175381 4.8575 BFGS: 28 09:22:28 -42.883431 4.7857 BFGS: 29 09:22:28 -43.579713 4.7149 BFGS: 30 09:22:28 -44.264614 4.6450 BFGS: 31 09:22:28 -44.938471 4.5759 BFGS: 32 09:22:28 -45.601574 4.5076 BFGS: 33 09:22:28 -46.254168 4.4401 BFGS: 34 09:22:28 -46.896462 4.3733 BFGS: 35 09:22:28 -47.528626 4.3071 BFGS: 36 09:22:28 -48.150797 4.2416 BFGS: 37 09:22:28 -48.763085 4.1767 BFGS: 38 09:22:28 -49.365571 4.1122 BFGS: 39 09:22:28 -49.958309 4.0483 BFGS: 40 09:22:28 -50.541335 3.9848 BFGS: 41 09:22:28 -51.114671 3.9218 BFGS: 42 09:22:28 -51.678335 3.8591 BFGS: 43 09:22:28 -52.232340 3.7967 BFGS: 44 09:22:28 -52.776685 3.7347 BFGS: 45 09:22:28 -53.311359 3.6729 BFGS: 46 09:22:28 -53.836345 3.6115 BFGS: 47 09:22:28 -54.351615 3.5503 BFGS: 48 09:22:28 -54.857141 3.4892 BFGS: 49 09:22:28 -55.352891 3.4284 BFGS: 50 09:22:28 -55.838833 3.3677 BFGS: 51 09:22:28 -56.314932 3.3071 BFGS: 52 09:22:28 -56.781156 3.2466 BFGS: 53 09:22:28 -57.237466 3.1862 BFGS: 54 09:22:28 -57.683825 3.1259 BFGS: 55 09:22:28 -58.120192 3.0656 BFGS: 56 09:22:28 -58.546533 3.0053 BFGS: 57 09:22:28 -58.962808 2.9450 BFGS: 58 09:22:28 -59.368985 2.8847 BFGS: 59 09:22:28 -59.765044 2.8245 BFGS: 60 09:22:28 -60.150975 2.7643 BFGS: 61 09:22:28 -60.526775 2.7042 BFGS: 62 09:22:28 -60.892449 2.6441 BFGS: 63 09:22:28 -61.248015 2.5842 BFGS: 64 09:22:28 -61.593509 2.5243 BFGS: 65 09:22:28 -61.928982 2.4647 BFGS: 66 09:22:28 -62.254497 2.4053 BFGS: 67 09:22:28 -62.570125 2.3461 BFGS: 68 09:22:28 -62.875952 2.2872 BFGS: 69 09:22:28 -63.172074 2.2287 BFGS: 70 09:22:28 -63.458601 2.1706 BFGS: 71 09:22:28 -63.735654 2.1130 BFGS: 72 09:22:28 -64.003366 2.0558 BFGS: 73 09:22:28 -64.261884 1.9992 BFGS: 74 09:22:28 -64.511366 1.9433 BFGS: 75 09:22:28 -64.751981 1.8881 BFGS: 76 09:22:28 -64.983908 1.8336 BFGS: 77 09:22:28 -65.207339 1.7799 BFGS: 78 09:22:28 -65.422473 1.7271 BFGS: 79 09:22:28 -65.629521 1.6752 BFGS: 80 09:22:28 -65.828700 1.6243 BFGS: 81 09:22:28 -66.020238 1.5744 BFGS: 82 09:22:28 -66.204367 1.5256 BFGS: 83 09:22:28 -66.381327 1.4779 BFGS: 84 09:22:28 -66.551362 1.4314 BFGS: 85 09:22:28 -66.714724 1.3861 BFGS: 86 09:22:28 -66.871677 1.3420 BFGS: 87 09:22:28 -67.022476 1.2992 BFGS: 88 09:22:28 -67.167376 1.2576 BFGS: 89 09:22:28 -67.306625 1.2174 BFGS: 90 09:22:28 -67.440464 1.1784 BFGS: 91 09:22:28 -67.569129 1.1407 BFGS: 92 09:22:28 -67.692848 1.1043 BFGS: 93 09:22:28 -67.811842 1.0691 BFGS: 94 09:22:28 -67.926322 1.0353 BFGS: 95 09:22:28 -68.036494 1.0027 BFGS: 96 09:22:28 -68.142554 0.9713 BFGS: 97 09:22:28 -68.244691 0.9413 BFGS: 98 09:22:28 -68.343089 0.9124 BFGS: 99 09:22:28 -68.437921 0.8848 BFGS: 100 09:22:28 -68.529355 0.8583 BFGS: 101 09:22:28 -68.617554 0.8331 BFGS: 102 09:22:28 -68.702671 0.8090 BFGS: 103 09:22:28 -68.784857 0.7861 BFGS: 104 09:22:28 -68.864254 0.7642 BFGS: 105 09:22:28 -68.940995 0.7434 BFGS: 106 09:22:28 -69.015207 0.7237 BFGS: 107 09:22:28 -69.087008 0.7050 BFGS: 108 09:22:28 -69.156506 0.6872 BFGS: 109 09:22:28 -69.223799 0.6703 BFGS: 110 09:22:28 -69.288968 0.6622 BFGS: 111 09:22:28 -69.352082 0.6608 BFGS: 112 09:22:28 -69.413190 0.6597 BFGS: 113 09:22:28 -69.472331 0.6591 BFGS: 114 09:22:28 -69.529530 0.6587 BFGS: 115 09:22:28 -69.584802 0.6588 BFGS: 116 09:22:28 -69.638158 0.6592 BFGS: 117 09:22:28 -69.689607 0.6599 BFGS: 118 09:22:28 -69.739164 0.6611 BFGS: 119 09:22:28 -69.786852 0.6627 BFGS: 120 09:22:28 -69.832713 0.6647 BFGS: 121 09:22:28 -69.876812 0.6671 BFGS: 122 09:22:28 -69.919235 0.6699 BFGS: 123 09:22:28 -69.960088 0.6730 BFGS: 124 09:22:28 -69.999489 0.6764 BFGS: 125 09:22:28 -70.037566 0.6800 BFGS: 126 09:22:28 -70.074455 0.6838 BFGS: 127 09:22:28 -70.110294 0.6878 BFGS: 128 09:22:28 -70.145218 0.6919 BFGS: 129 09:22:28 -70.179363 0.6962 BFGS: 130 09:22:28 -70.212865 0.7005 BFGS: 131 09:22:29 -70.245854 0.7049 BFGS: 132 09:22:29 -70.278428 0.7092 BFGS: 133 09:22:29 -70.310633 0.7133 BFGS: 134 09:22:29 -70.342497 0.7171 BFGS: 135 09:22:29 -70.374040 0.7205 BFGS: 136 09:22:29 -70.405270 0.7234 BFGS: 137 09:22:29 -70.436196 0.7255 BFGS: 138 09:22:29 -70.466812 0.7269 BFGS: 139 09:22:29 -70.497104 0.7273 BFGS: 140 09:22:29 -70.527057 0.7266 BFGS: 141 09:22:29 -70.556669 0.7246 BFGS: 142 09:22:29 -70.585972 0.7213 BFGS: 143 09:22:29 -70.615062 0.7165 BFGS: 144 09:22:29 -70.644121 0.7101 BFGS: 145 09:22:29 -70.673347 0.7019 BFGS: 146 09:22:29 -70.701764 0.6919 BFGS: 147 09:22:29 -70.729875 0.6802 BFGS: 148 09:22:29 -70.758226 0.6665 BFGS: 149 09:22:29 -70.787286 0.6510 BFGS: 150 09:22:29 -70.817390 0.6338 BFGS: 151 09:22:29 -70.848641 0.6151 BFGS: 152 09:22:29 -70.880974 0.5950 BFGS: 153 09:22:29 -70.914185 0.5737 BFGS: 154 09:22:29 -70.947971 0.5515 BFGS: 155 09:22:29 -70.981981 0.5285 BFGS: 156 09:22:29 -71.015842 0.5051 BFGS: 157 09:22:29 -71.049199 0.4815 BFGS: 158 09:22:29 -71.081734 0.4577 BFGS: 159 09:22:29 -71.113184 0.4341 BFGS: 160 09:22:29 -71.143351 0.4107 BFGS: 161 09:22:29 -71.172111 0.3876 BFGS: 162 09:22:29 -71.199401 0.3649 BFGS: 163 09:22:29 -71.225228 0.3427 BFGS: 164 09:22:29 -71.249659 0.3212 BFGS: 165 09:22:29 -71.272818 0.3003 BFGS: 166 09:22:29 -71.294876 0.2802 BFGS: 167 09:22:29 -71.316045 0.2673 BFGS: 168 09:22:29 -71.336562 0.2529 BFGS: 169 09:22:29 -71.356668 0.2359 BFGS: 170 09:22:29 -71.376590 0.2226 BFGS: 171 09:22:29 -71.396520 0.2114 BFGS: 172 09:22:29 -71.416603 0.2200 BFGS: 173 09:22:29 -71.436920 0.2284 BFGS: 174 09:22:29 -71.457488 0.2349 BFGS: 175 09:22:29 -71.478253 0.2395 BFGS: 176 09:22:29 -71.499103 0.2420 BFGS: 177 09:22:29 -71.519873 0.2426 BFGS: 178 09:22:29 -71.540369 0.2414 BFGS: 179 09:22:29 -71.560389 0.2385 BFGS: 180 09:22:29 -71.579725 0.2341 BFGS: 181 09:22:29 -71.598189 0.2284 BFGS: 182 09:22:29 -71.615616 0.2216 BFGS: 183 09:22:29 -71.631873 0.2138 BFGS: 184 09:22:29 -71.646838 0.2053 BFGS: 185 09:22:29 -71.659861 0.1966 BFGS: 186 09:22:29 -71.671256 0.1879 BFGS: 187 09:22:29 -71.681288 0.1794 BFGS: 188 09:22:29 -71.690186 0.1711 BFGS: 189 09:22:29 -71.698159 0.1633 BFGS: 190 09:22:29 -71.705409 0.1562 BFGS: 191 09:22:29 -71.712161 0.1500 BFGS: 192 09:22:29 -71.718714 0.1450 BFGS: 193 09:22:29 -71.725572 0.1415 BFGS: 194 09:22:29 -71.733296 0.1408 BFGS: 195 09:22:29 -71.740854 0.1442 BFGS: 196 09:22:29 -71.750883 0.1539 BFGS: 197 09:22:29 -71.758670 0.1647 BFGS: 198 09:22:29 -71.766359 0.1736 BFGS: 199 09:22:29 -71.775296 0.1768 BFGS: 200 09:22:29 -71.783584 0.1717 BFGS: 201 09:22:29 -71.790162 0.1636 BFGS: 202 09:22:29 -71.796343 0.1542 BFGS: 203 09:22:29 -71.802468 0.1440 BFGS: 204 09:22:29 -71.808607 0.1335 BFGS: 205 09:22:29 -71.814746 0.1231 BFGS: 206 09:22:29 -71.820829 0.1128 BFGS: 207 09:22:29 -71.826789 0.1029 BFGS: 208 09:22:29 -71.832552 0.0956 BFGS: 209 09:22:29 -71.838039 0.0964 BFGS: 210 09:22:29 -71.843184 0.0966 BFGS: 211 09:22:29 -71.847957 0.0949 BFGS: 212 09:22:29 -71.852137 0.0918 BFGS: 213 09:22:29 -71.855553 0.0857 BFGS: 214 09:22:29 -71.860542 0.0736 BFGS: 215 09:22:29 -71.863880 0.0781 BFGS: 216 09:22:29 -71.867162 0.0683 BFGS: 217 09:22:29 -71.870129 0.0580 BFGS: 218 09:22:29 -71.872422 0.0584 BFGS: 219 09:22:29 -71.874323 0.0689 BFGS: 220 09:22:29 -71.876319 0.0780 BFGS: 221 09:22:29 -71.878952 0.0831 BFGS: 222 09:22:29 -71.882542 0.0792 BFGS: 223 09:22:29 -71.887424 0.1033 BFGS: 224 09:22:29 -71.891962 0.1138 BFGS: 225 09:22:29 -71.895868 0.0997 BFGS: 226 09:22:29 -71.898946 0.0684 BFGS: 227 09:22:29 -71.901098 0.0523 BFGS: 228 09:22:29 -71.902617 0.0498 BFGS: 229 09:22:29 -71.903767 0.0469 BFGS: 230 09:22:29 -71.904680 0.0448 BFGS: 231 09:22:29 -71.905461 0.0369 BFGS: 232 09:22:29 -71.906157 0.0362 BFGS: 233 09:22:29 -71.906761 0.0398 BFGS: 234 09:22:29 -71.907221 0.0366 BFGS: 235 09:22:29 -71.907542 0.0324 BFGS: 236 09:22:29 -71.907802 0.0313 BFGS: 237 09:22:29 -71.908074 0.0277 BFGS: 238 09:22:29 -71.908366 0.0309 BFGS: 239 09:22:29 -71.908641 0.0323 BFGS: 240 09:22:29 -71.908891 0.0284 BFGS: 241 09:22:29 -71.909167 0.0213 BFGS: 242 09:22:29 -71.909524 0.0217 BFGS: 243 09:22:29 -71.909928 0.0272 BFGS: 244 09:22:29 -71.910298 0.0352 BFGS: 245 09:22:29 -71.910620 0.0370 BFGS: 246 09:22:29 -71.910931 0.0326 BFGS: 247 09:22:29 -71.911213 0.0244 BFGS: 248 09:22:29 -71.911397 0.0172 BFGS: 249 09:22:29 -71.911486 0.0144 BFGS: 250 09:22:29 -71.911542 0.0131 BFGS: 251 09:22:29 -71.911598 0.0097 BFGS: 252 09:22:29 -71.911642 0.0077 BFGS: 253 09:22:29 -71.911666 0.0080 BFGS: 254 09:22:29 -71.911679 0.0084 BFGS: 255 09:22:30 -71.911695 0.0088 BFGS: 256 09:22:30 -71.911717 0.0084 BFGS: 257 09:22:30 -71.911735 0.0070 BFGS: 258 09:22:30 -71.911747 0.0059 BFGS: 259 09:22:30 -71.911756 0.0066 BFGS: 260 09:22:30 -71.911770 0.0071 BFGS: 261 09:22:30 -71.911789 0.0070 BFGS: 262 09:22:30 -71.911808 0.0064 BFGS: 263 09:22:30 -71.911822 0.0071 BFGS: 264 09:22:30 -71.911836 0.0071 BFGS: 265 09:22:30 -71.911854 0.0062 BFGS: 266 09:22:30 -71.911875 0.0044 BFGS: 267 09:22:30 -71.911890 0.0031 BFGS: 268 09:22:30 -71.911896 0.0028 BFGS: 269 09:22:30 -71.911898 0.0028 BFGS: 270 09:22:30 -71.911901 0.0024 BFGS: 271 09:22:30 -71.911905 0.0017 BFGS: 272 09:22:30 -71.911907 0.0016 BFGS: 273 09:22:30 -71.911908 0.0015 BFGS: 274 09:22:30 -71.911909 0.0011 BFGS: 275 09:22:30 -71.911909 0.0007 BFGS: 276 09:22:30 -71.911910 0.0006 BFGS: 277 09:22:30 -71.911910 0.0006 BFGS: 278 09:22:30 -71.911910 0.0005 BFGS: 279 09:22:30 -71.911910 0.0003 BFGS: 280 09:22:30 -71.911910 0.0002 BFGS: 281 09:22:30 -71.911910 0.0002 BFGS: 282 09:22:30 -71.911910 0.0002 BFGS: 283 09:22:30 -71.911910 0.0002 BFGS: 284 09:22:30 -71.911910 0.0002 BFGS: 285 09:22:30 -71.911910 0.0002 BFGS: 286 09:22:30 -71.911910 0.0002 BFGS: 287 09:22:30 -71.911910 0.0001 BFGS: 288 09:22:30 -71.911910 0.0001 BFGS: 289 09:22:30 -71.911910 0.0000 BFGS: 290 09:22:30 -71.911910 0.0000 BFGS: 291 09:22:30 -71.911910 0.0000 BFGS: 292 09:22:30 -71.911910 0.0000 BFGS: 293 09:22:30 -71.911910 0.0000 BFGS: 294 09:22:30 -71.911910 0.0000 BFGS: 295 09:22:30 -71.911910 0.0000 BFGS: 296 09:22:30 -71.911910 0.0000 BFGS: 297 09:22:30 -71.911910 0.0000 BFGS: 298 09:22:30 -71.911910 0.0000 BFGS: 299 09:22:30 -71.911910 0.0000 BFGS: 300 09:22:30 -71.911910 0.0000 BFGS: 301 09:22:30 -71.911910 0.0000 BFGS: 302 09:22:30 -71.911910 0.0000 BFGS: 303 09:22:30 -71.911910 0.0000 BFGS: 304 09:22:30 -71.911910 0.0000 BFGS: 305 09:22:30 -71.911910 0.0000 BFGS: 306 09:22:30 -71.911910 0.0000 BFGS: 307 09:22:30 -71.911910 0.0000 BFGS: 308 09:22:30 -71.911910 0.0000 BFGS: 309 09:22:30 -71.911910 0.0000 BFGS: 310 09:22:30 -71.911910 0.0000 BFGS: 311 09:22:30 -71.911910 0.0000 BFGS: 312 09:22:30 -71.911910 0.0000 BFGS: 313 09:22:30 -71.911910 0.0000 BFGS: 314 09:22:30 -71.911910 0.0000 BFGS: 315 09:22:30 -71.911910 0.0000 BFGS: 316 09:22:30 -71.911910 0.0000 BFGS: 317 09:22:30 -71.911910 0.0000 BFGS: 318 09:22:30 -71.911910 0.0000 BFGS: 319 09:22:30 -71.911910 0.0000 BFGS: 320 09:22:30 -71.911910 0.0000 BFGS: 321 09:22:30 -71.911910 0.0000 BFGS: 322 09:22:30 -71.911910 0.0000 BFGS: 323 09:22:30 -71.911910 0.0000 BFGS: 324 09:22:30 -71.911910 0.0000 BFGS: 325 09:22:30 -71.911910 0.0000 BFGS: 326 09:22:30 -71.911910 0.0000 BFGS: 327 09:22:30 -71.911910 0.0000 BFGS: 328 09:22:30 -71.911910 0.0000 BFGS: 329 09:22:30 -71.911910 0.0000 BFGS: 330 09:22:30 -71.911910 0.0000 BFGS: 331 09:22:30 -71.911910 0.0000 BFGS: 332 09:22:30 -71.911910 0.0000 BFGS: 333 09:22:30 -71.911910 0.0000 BFGS: 334 09:22:30 -71.911910 0.0000 BFGS: 335 09:22:30 -71.911910 0.0000 BFGS: 336 09:22:30 -71.911910 0.0000 BFGS: 337 09:22:30 -71.911910 0.0000 BFGS: 338 09:22:30 -71.911910 0.0000 BFGS: 339 09:22:30 -71.911910 0.0000 BFGS: 340 09:22:30 -71.911910 0.0000 BFGS: 341 09:22:30 -71.911910 0.0000 BFGS: 342 09:22:30 -71.911910 0.0000 Minimization converged after 342 steps. Maximum force component: 7.45214520300741e-09 eV/Angstrom Maximum stress component: 3.499916411045556e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.73955243e-17 5.00000000e-01 5.00000000e-01] [8.38042389e-01 8.43844705e-01 2.26061678e-01] [1.61957611e-01 3.43844705e-01 2.73938322e-01] [1.61957611e-01 1.56155295e-01 7.73938322e-01] [8.38042389e-01 6.56155295e-01 7.26061678e-01] [8.16690397e-01 8.51839882e-02 7.53536335e-01] [1.83309603e-01 5.85183988e-01 7.46463665e-01] [1.83309603e-01 9.14816012e-01 2.46463665e-01] [8.16690397e-01 4.14816012e-01 2.53536335e-01] [6.57260236e-01 9.17923110e-01 9.82236111e-01] [3.42739764e-01 4.17923110e-01 5.17763889e-01] [3.42739764e-01 8.20768898e-02 1.77638893e-02] [6.57260236e-01 5.82076890e-01 4.82236111e-01] [8.42385386e-01 8.23918716e-02 2.56330009e-01] [1.57614614e-01 5.82391872e-01 2.43669991e-01] [1.57614614e-01 9.17608128e-01 7.43669991e-01] [8.42385386e-01 4.17608128e-01 7.56330009e-01] [6.78788656e-01 5.82258021e-01 9.86844880e-01] [3.21211344e-01 8.22580207e-02 5.13155120e-01] [3.21211344e-01 4.17741979e-01 1.31551205e-02] [6.78788656e-01 9.17741979e-01 4.86844880e-01] [6.45599004e-03 7.52389537e-01 9.81138378e-01] [9.93544010e-01 2.52389537e-01 5.18861622e-01] [9.93544010e-01 2.47610463e-01 1.88616215e-02] [6.45599004e-03 7.47610463e-01 4.81138378e-01] [5.14372629e-01 7.49000943e-01 2.30312450e-01] [4.85627371e-01 2.49000943e-01 2.69687550e-01] [4.85627371e-01 2.50999057e-01 7.69687550e-01] [5.14372629e-01 7.50999057e-01 7.30312450e-01]] cellpar = Cell([[5.82254516816609, 3.7869109646053013e-19, -0.7040741350851256], [-2.2422506639784482e-18, 16.3814571316513, 2.8415253585140846e-17], [0.773284784615245, 1.4122599323642215e-17, 6.698612757634884]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.13728596e-09 1.24683621e-09 -2.48217221e-09] [ 2.13728596e-09 1.24683621e-09 2.48217221e-09] [ 2.13728596e-09 -1.24683621e-09 2.48217221e-09] [-2.13728596e-09 -1.24683621e-09 -2.48217221e-09] [ 3.77763932e-09 -6.78375449e-09 -8.76389451e-10] [-3.77763932e-09 -6.78375449e-09 8.76389451e-10] [-3.77763932e-09 6.78375449e-09 8.76389451e-10] [ 3.77763932e-09 6.78375449e-09 -8.76389451e-10] [-3.49009107e-10 -6.95483011e-10 3.60410324e-09] [ 3.49009107e-10 -6.95483011e-10 -3.60410324e-09] [ 3.49009107e-10 6.95483011e-10 -3.60410324e-09] [-3.49009107e-10 6.95483011e-10 3.60410324e-09] [-3.37130942e-09 7.45214520e-09 -2.33066085e-09] [ 3.37130942e-09 7.45214520e-09 2.33066085e-09] [ 3.37130942e-09 -7.45214520e-09 2.33066085e-09] [-3.37130942e-09 -7.45214520e-09 -2.33066085e-09] [-4.06252054e-09 -2.34431827e-09 1.22472242e-09] [ 4.06252054e-09 -2.34431827e-09 -1.22472242e-09] [ 4.06252054e-09 2.34431827e-09 -1.22472242e-09] [-4.06252054e-09 2.34431827e-09 1.22472242e-09] [ 2.97165621e-09 -6.26054206e-10 -3.20009156e-09] [-2.97165621e-09 -6.26054206e-10 3.20009156e-09] [-2.97165621e-09 6.26054206e-10 3.20009156e-09] [ 2.97165621e-09 6.26054206e-10 -3.20009156e-09] [ 1.26607353e-09 1.72651548e-09 -2.87125176e-10] [-1.26607353e-09 1.72651548e-09 2.87125176e-10] [-1.26607353e-09 -1.72651548e-09 2.87125176e-10] [ 1.26607353e-09 -1.72651548e-09 -2.87125176e-10]] stress = [ 3.77806280e-12 -1.80228108e-11 3.49991641e-11 -3.99864445e-27 3.31918279e-11 1.95382132e-29] energy per atom = -2.397063681829611 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0