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 17:47:41 2.884582 8.950503 BFGS: 1 17:47:41 -4.941947 7.740007 BFGS: 2 17:47:41 -10.822789 7.109538 BFGS: 3 17:47:41 -14.808180 6.966566 BFGS: 4 17:47:41 -17.721130 6.842692 BFGS: 5 17:47:41 -19.993113 6.729429 BFGS: 6 17:47:41 -21.862143 6.622912 BFGS: 7 17:47:41 -23.466239 6.522034 BFGS: 8 17:47:41 -24.888739 6.425052 BFGS: 9 17:47:41 -26.181498 6.331575 BFGS: 10 17:47:41 -27.378003 6.239968 BFGS: 11 17:47:41 -28.500561 6.149949 BFGS: 12 17:47:41 -29.564626 6.061143 BFGS: 13 17:47:41 -30.581186 5.973525 BFGS: 14 17:47:41 -31.558517 5.886868 BFGS: 15 17:47:41 -32.502366 5.801153 BFGS: 16 17:47:41 -33.417057 5.716393 BFGS: 17 17:47:41 -34.305929 5.632664 BFGS: 18 17:47:41 -35.171637 5.550060 BFGS: 19 17:47:41 -36.016377 5.468524 BFGS: 20 17:47:41 -36.841851 5.388232 BFGS: 21 17:47:41 -37.649444 5.309180 BFGS: 22 17:47:41 -38.440306 5.231196 BFGS: 23 17:47:41 -39.215447 5.154322 BFGS: 24 17:47:41 -39.975786 5.078539 BFGS: 25 17:47:41 -40.722115 5.003834 BFGS: 26 17:47:41 -41.455115 4.930145 BFGS: 27 17:47:41 -42.175381 4.857456 BFGS: 28 17:47:41 -42.883431 4.785719 BFGS: 29 17:47:41 -43.579713 4.714901 BFGS: 30 17:47:41 -44.264614 4.644967 BFGS: 31 17:47:41 -44.938471 4.575866 BFGS: 32 17:47:42 -45.601574 4.507591 BFGS: 33 17:47:42 -46.254168 4.440064 BFGS: 34 17:47:42 -46.896462 4.373258 BFGS: 35 17:47:42 -47.528626 4.307122 BFGS: 36 17:47:42 -48.150797 4.241609 BFGS: 37 17:47:42 -48.763085 4.176667 BFGS: 38 17:47:42 -49.365571 4.112249 BFGS: 39 17:47:42 -49.958309 4.048320 BFGS: 40 17:47:42 -50.541335 3.984834 BFGS: 41 17:47:42 -51.114671 3.921754 BFGS: 42 17:47:42 -51.678335 3.859063 BFGS: 43 17:47:42 -52.232340 3.796719 BFGS: 44 17:47:42 -52.776685 3.734685 BFGS: 45 17:47:42 -53.311359 3.672947 BFGS: 46 17:47:43 -53.836345 3.611493 BFGS: 47 17:47:43 -54.351615 3.550254 BFGS: 48 17:47:43 -54.857141 3.489232 BFGS: 49 17:47:43 -55.352891 3.428391 BFGS: 50 17:47:43 -55.838833 3.367692 BFGS: 51 17:47:43 -56.314932 3.307114 BFGS: 52 17:47:43 -56.781156 3.246635 BFGS: 53 17:47:43 -57.237466 3.186230 BFGS: 54 17:47:43 -57.683825 3.125882 BFGS: 55 17:47:43 -58.120192 3.065564 BFGS: 56 17:47:43 -58.546533 3.005282 BFGS: 57 17:47:43 -58.962808 2.945002 BFGS: 58 17:47:44 -59.368985 2.884749 BFGS: 59 17:47:44 -59.765044 2.824524 BFGS: 60 17:47:44 -60.150975 2.764337 BFGS: 61 17:47:44 -60.526775 2.704200 BFGS: 62 17:47:44 -60.892449 2.644125 BFGS: 63 17:47:44 -61.248015 2.584168 BFGS: 64 17:47:44 -61.593509 2.524346 BFGS: 65 17:47:44 -61.928982 2.464707 BFGS: 66 17:47:45 -62.254497 2.405277 BFGS: 67 17:47:45 -62.570125 2.346108 BFGS: 68 17:47:45 -62.875952 2.287233 BFGS: 69 17:47:45 -63.172074 2.228713 BFGS: 70 17:47:45 -63.458601 2.170609 BFGS: 71 17:47:45 -63.735654 2.112955 BFGS: 72 17:47:45 -64.003366 2.055817 BFGS: 73 17:47:45 -64.261884 1.999249 BFGS: 74 17:47:45 -64.511366 1.943317 BFGS: 75 17:47:45 -64.751981 1.888073 BFGS: 76 17:47:46 -64.983908 1.833586 BFGS: 77 17:47:46 -65.207339 1.779898 BFGS: 78 17:47:46 -65.422473 1.727082 BFGS: 79 17:47:47 -65.629521 1.675177 BFGS: 80 17:47:47 -65.828700 1.624263 BFGS: 81 17:47:47 -66.020238 1.574382 BFGS: 82 17:47:47 -66.204367 1.525579 BFGS: 83 17:47:47 -66.381327 1.477893 BFGS: 84 17:47:47 -66.551362 1.431380 BFGS: 85 17:47:48 -66.714724 1.386068 BFGS: 86 17:47:48 -66.871677 1.341997 BFGS: 87 17:47:48 -67.022476 1.299179 BFGS: 88 17:47:48 -67.167376 1.257628 BFGS: 89 17:47:48 -67.306625 1.217353 BFGS: 90 17:47:49 -67.440464 1.178366 BFGS: 91 17:47:49 -67.569129 1.140666 BFGS: 92 17:47:49 -67.692848 1.104251 BFGS: 93 17:47:49 -67.811842 1.069116 BFGS: 94 17:47:49 -67.926322 1.035256 BFGS: 95 17:47:49 -68.036494 1.002675 BFGS: 96 17:47:50 -68.142554 0.971340 BFGS: 97 17:47:50 -68.244691 0.941263 BFGS: 98 17:47:50 -68.343089 0.912412 BFGS: 99 17:47:50 -68.437921 0.884775 BFGS: 100 17:47:50 -68.529355 0.858346 BFGS: 101 17:47:50 -68.617554 0.833104 BFGS: 102 17:47:50 -68.702671 0.809012 BFGS: 103 17:47:50 -68.784857 0.786061 BFGS: 104 17:47:50 -68.864254 0.764219 BFGS: 105 17:47:51 -68.940995 0.743438 BFGS: 106 17:47:51 -69.015207 0.723707 BFGS: 107 17:47:51 -69.087008 0.704969 BFGS: 108 17:47:51 -69.156506 0.687181 BFGS: 109 17:47:51 -69.223799 0.670305 BFGS: 110 17:47:51 -69.288968 0.662159 BFGS: 111 17:47:51 -69.352082 0.660776 BFGS: 112 17:47:51 -69.413190 0.659749 BFGS: 113 17:47:52 -69.472331 0.659065 BFGS: 114 17:47:52 -69.529530 0.658734 BFGS: 115 17:47:52 -69.584802 0.658766 BFGS: 116 17:47:52 -69.638158 0.659162 BFGS: 117 17:47:52 -69.689607 0.659947 BFGS: 118 17:47:52 -69.739164 0.661122 BFGS: 119 17:47:52 -69.786852 0.662717 BFGS: 120 17:47:52 -69.832713 0.664726 BFGS: 121 17:47:52 -69.876812 0.667130 BFGS: 122 17:47:52 -69.919235 0.669892 BFGS: 123 17:47:52 -69.960088 0.672983 BFGS: 124 17:47:52 -69.999489 0.676358 BFGS: 125 17:47:52 -70.037566 0.679993 BFGS: 126 17:47:52 -70.074455 0.683823 BFGS: 127 17:47:52 -70.110294 0.687811 BFGS: 128 17:47:52 -70.145218 0.691949 BFGS: 129 17:47:53 -70.179363 0.696196 BFGS: 130 17:47:53 -70.212865 0.700530 BFGS: 131 17:47:53 -70.245854 0.704923 BFGS: 132 17:47:53 -70.278428 0.709194 BFGS: 133 17:47:53 -70.310633 0.713269 BFGS: 134 17:47:53 -70.342497 0.717065 BFGS: 135 17:47:53 -70.374040 0.720482 BFGS: 136 17:47:53 -70.405270 0.723361 BFGS: 137 17:47:53 -70.436196 0.725530 BFGS: 138 17:47:53 -70.466812 0.726871 BFGS: 139 17:47:53 -70.497104 0.727261 BFGS: 140 17:47:53 -70.527057 0.726555 BFGS: 141 17:47:54 -70.556669 0.724606 BFGS: 142 17:47:54 -70.585972 0.721279 BFGS: 143 17:47:54 -70.615062 0.716503 BFGS: 144 17:47:54 -70.644121 0.710116 BFGS: 145 17:47:54 -70.673347 0.701871 BFGS: 146 17:47:54 -70.701764 0.691934 BFGS: 147 17:47:54 -70.729875 0.680187 BFGS: 148 17:47:54 -70.758226 0.666524 BFGS: 149 17:47:54 -70.787286 0.651005 BFGS: 150 17:47:54 -70.817390 0.633826 BFGS: 151 17:47:54 -70.848641 0.615088 BFGS: 152 17:47:54 -70.880974 0.594979 BFGS: 153 17:47:54 -70.914185 0.573693 BFGS: 154 17:47:54 -70.947971 0.551460 BFGS: 155 17:47:55 -70.981981 0.528534 BFGS: 156 17:47:55 -71.015842 0.505139 BFGS: 157 17:47:55 -71.049199 0.481468 BFGS: 158 17:47:55 -71.081734 0.457745 BFGS: 159 17:47:55 -71.113184 0.434090 BFGS: 160 17:47:55 -71.143351 0.410660 BFGS: 161 17:47:55 -71.172111 0.387560 BFGS: 162 17:47:55 -71.199401 0.364882 BFGS: 163 17:47:55 -71.225228 0.342724 BFGS: 164 17:47:55 -71.249659 0.321170 BFGS: 165 17:47:55 -71.272818 0.300305 BFGS: 166 17:47:55 -71.294876 0.280218 BFGS: 167 17:47:55 -71.316045 0.267333 BFGS: 168 17:47:55 -71.336562 0.252891 BFGS: 169 17:47:55 -71.356668 0.235938 BFGS: 170 17:47:55 -71.376590 0.222570 BFGS: 171 17:47:55 -71.396520 0.211398 BFGS: 172 17:47:55 -71.416603 0.219966 BFGS: 173 17:47:55 -71.436920 0.228420 BFGS: 174 17:47:55 -71.457488 0.234938 BFGS: 175 17:47:56 -71.478253 0.239468 BFGS: 176 17:47:56 -71.499103 0.241991 BFGS: 177 17:47:56 -71.519873 0.242582 BFGS: 178 17:47:56 -71.540369 0.241363 BFGS: 179 17:47:56 -71.560389 0.238463 BFGS: 180 17:47:56 -71.579725 0.234092 BFGS: 181 17:47:56 -71.598189 0.228402 BFGS: 182 17:47:56 -71.615616 0.221612 BFGS: 183 17:47:56 -71.631873 0.213847 BFGS: 184 17:47:56 -71.646838 0.205312 BFGS: 185 17:47:56 -71.659861 0.196623 BFGS: 186 17:47:56 -71.671256 0.187913 BFGS: 187 17:47:56 -71.681288 0.179351 BFGS: 188 17:47:56 -71.690186 0.171086 BFGS: 189 17:47:56 -71.698159 0.163318 BFGS: 190 17:47:56 -71.705409 0.156228 BFGS: 191 17:47:56 -71.712161 0.150028 BFGS: 192 17:47:56 -71.718714 0.144959 BFGS: 193 17:47:56 -71.725572 0.141459 BFGS: 194 17:47:57 -71.733296 0.140776 BFGS: 195 17:47:57 -71.740854 0.144233 BFGS: 196 17:47:57 -71.750883 0.153924 BFGS: 197 17:47:57 -71.758670 0.164718 BFGS: 198 17:47:57 -71.766359 0.173643 BFGS: 199 17:47:57 -71.775296 0.176794 BFGS: 200 17:47:57 -71.783584 0.171733 BFGS: 201 17:47:57 -71.790162 0.163607 BFGS: 202 17:47:57 -71.796343 0.154151 BFGS: 203 17:47:57 -71.802468 0.143994 BFGS: 204 17:47:57 -71.808607 0.133542 BFGS: 205 17:47:57 -71.814746 0.123077 BFGS: 206 17:47:57 -71.820829 0.112815 BFGS: 207 17:47:57 -71.826789 0.102851 BFGS: 208 17:47:57 -71.832552 0.095587 BFGS: 209 17:47:57 -71.838039 0.096394 BFGS: 210 17:47:57 -71.843184 0.096618 BFGS: 211 17:47:57 -71.847957 0.094940 BFGS: 212 17:47:57 -71.852137 0.091765 BFGS: 213 17:47:57 -71.855553 0.085663 BFGS: 214 17:47:57 -71.860542 0.073616 BFGS: 215 17:47:57 -71.863880 0.078071 BFGS: 216 17:47:57 -71.867162 0.068333 BFGS: 217 17:47:57 -71.870129 0.058039 BFGS: 218 17:47:57 -71.872422 0.058412 BFGS: 219 17:47:58 -71.874323 0.068860 BFGS: 220 17:47:58 -71.876319 0.077969 BFGS: 221 17:47:58 -71.878952 0.083111 BFGS: 222 17:47:58 -71.882542 0.079165 BFGS: 223 17:47:58 -71.887424 0.103317 BFGS: 224 17:47:58 -71.891962 0.113789 BFGS: 225 17:47:58 -71.895868 0.099729 BFGS: 226 17:47:58 -71.898946 0.068411 BFGS: 227 17:47:58 -71.901098 0.052257 BFGS: 228 17:47:58 -71.902617 0.049787 BFGS: 229 17:47:58 -71.903767 0.046906 BFGS: 230 17:47:58 -71.904680 0.044833 BFGS: 231 17:47:58 -71.905461 0.036873 BFGS: 232 17:47:58 -71.906157 0.036236 BFGS: 233 17:47:58 -71.906761 0.039772 BFGS: 234 17:47:58 -71.907221 0.036604 BFGS: 235 17:47:58 -71.907542 0.032439 BFGS: 236 17:47:58 -71.907802 0.031276 BFGS: 237 17:47:58 -71.908074 0.027670 BFGS: 238 17:47:58 -71.908366 0.030875 BFGS: 239 17:47:58 -71.908641 0.032323 BFGS: 240 17:47:58 -71.908891 0.028432 BFGS: 241 17:47:58 -71.909167 0.021271 BFGS: 242 17:47:58 -71.909524 0.021678 BFGS: 243 17:47:58 -71.909928 0.027223 BFGS: 244 17:47:58 -71.910298 0.035242 BFGS: 245 17:47:58 -71.910620 0.036952 BFGS: 246 17:47:59 -71.910931 0.032562 BFGS: 247 17:47:59 -71.911213 0.024353 BFGS: 248 17:47:59 -71.911397 0.017234 BFGS: 249 17:47:59 -71.911486 0.014401 BFGS: 250 17:47:59 -71.911542 0.013075 BFGS: 251 17:47:59 -71.911598 0.009709 BFGS: 252 17:47:59 -71.911642 0.007659 BFGS: 253 17:47:59 -71.911666 0.008007 BFGS: 254 17:47:59 -71.911679 0.008365 BFGS: 255 17:47:59 -71.911695 0.008769 BFGS: 256 17:47:59 -71.911717 0.008378 BFGS: 257 17:47:59 -71.911735 0.007048 BFGS: 258 17:47:59 -71.911747 0.005913 BFGS: 259 17:47:59 -71.911756 0.006561 BFGS: 260 17:47:59 -71.911770 0.007060 BFGS: 261 17:47:59 -71.911789 0.006967 BFGS: 262 17:47:59 -71.911808 0.006355 BFGS: 263 17:47:59 -71.911822 0.007108 BFGS: 264 17:47:59 -71.911836 0.007127 BFGS: 265 17:47:59 -71.911854 0.006229 BFGS: 266 17:47:59 -71.911875 0.004390 BFGS: 267 17:47:59 -71.911890 0.003051 BFGS: 268 17:47:59 -71.911896 0.002785 BFGS: 269 17:47:59 -71.911898 0.002769 BFGS: 270 17:47:59 -71.911901 0.002412 BFGS: 271 17:47:59 -71.911905 0.001697 BFGS: 272 17:47:59 -71.911907 0.001556 BFGS: 273 17:47:59 -71.911908 0.001470 BFGS: 274 17:47:59 -71.911909 0.001130 BFGS: 275 17:47:59 -71.911909 0.000699 BFGS: 276 17:47:59 -71.911910 0.000594 BFGS: 277 17:47:59 -71.911910 0.000557 BFGS: 278 17:47:59 -71.911910 0.000458 BFGS: 279 17:47:59 -71.911910 0.000326 BFGS: 280 17:47:59 -71.911910 0.000237 BFGS: 281 17:47:59 -71.911910 0.000213 BFGS: 282 17:47:59 -71.911910 0.000190 BFGS: 283 17:47:59 -71.911910 0.000179 BFGS: 284 17:47:59 -71.911910 0.000152 BFGS: 285 17:47:59 -71.911910 0.000159 BFGS: 286 17:47:59 -71.911910 0.000171 BFGS: 287 17:47:59 -71.911910 0.000147 BFGS: 288 17:47:59 -71.911910 0.000098 BFGS: 289 17:47:59 -71.911910 0.000041 BFGS: 290 17:47:59 -71.911910 0.000029 BFGS: 291 17:47:59 -71.911910 0.000023 BFGS: 292 17:47:59 -71.911910 0.000021 BFGS: 293 17:48:00 -71.911910 0.000017 BFGS: 294 17:48:00 -71.911910 0.000012 BFGS: 295 17:48:00 -71.911910 0.000011 BFGS: 296 17:48:00 -71.911910 0.000009 BFGS: 297 17:48:00 -71.911910 0.000006 BFGS: 298 17:48:00 -71.911910 0.000003 BFGS: 299 17:48:00 -71.911910 0.000002 BFGS: 300 17:48:00 -71.911910 0.000001 BFGS: 301 17:48:00 -71.911910 0.000001 BFGS: 302 17:48:00 -71.911910 0.000001 BFGS: 303 17:48:00 -71.911910 0.000001 BFGS: 304 17:48:00 -71.911910 0.000000 BFGS: 305 17:48:00 -71.911910 0.000000 BFGS: 306 17:48:00 -71.911910 0.000000 BFGS: 307 17:48:00 -71.911910 0.000000 BFGS: 308 17:48:00 -71.911910 0.000000 BFGS: 309 17:48:00 -71.911910 0.000000 BFGS: 310 17:48:00 -71.911910 0.000000 BFGS: 311 17:48:00 -71.911910 0.000000 BFGS: 312 17:48:00 -71.911910 0.000000 BFGS: 313 17:48:00 -71.911910 0.000000 BFGS: 314 17:48:00 -71.911910 0.000000 BFGS: 315 17:48:00 -71.911910 0.000000 BFGS: 316 17:48:00 -71.911910 0.000000 BFGS: 317 17:48:00 -71.911910 0.000000 BFGS: 318 17:48:00 -71.911910 0.000000 BFGS: 319 17:48:00 -71.911910 0.000000 BFGS: 320 17:48:00 -71.911910 0.000000 BFGS: 321 17:48:00 -71.911910 0.000000 BFGS: 322 17:48:00 -71.911910 0.000000 BFGS: 323 17:48:00 -71.911910 0.000000 BFGS: 324 17:48:00 -71.911910 0.000000 BFGS: 325 17:48:00 -71.911910 0.000000 BFGS: 326 17:48:00 -71.911910 0.000000 BFGS: 327 17:48:00 -71.911910 0.000000 BFGS: 328 17:48:00 -71.911910 0.000000 BFGS: 329 17:48:00 -71.911910 0.000000 BFGS: 330 17:48:00 -71.911910 0.000000 BFGS: 331 17:48:00 -71.911910 0.000000 BFGS: 332 17:48:00 -71.911910 0.000000 BFGS: 333 17:48:00 -71.911910 0.000000 BFGS: 334 17:48:00 -71.911910 0.000000 BFGS: 335 17:48:00 -71.911910 0.000000 BFGS: 336 17:48:00 -71.911910 0.000000 BFGS: 337 17:48:00 -71.911910 0.000000 BFGS: 338 17:48:00 -71.911910 0.000000 BFGS: 339 17:48:00 -71.911910 0.000000 BFGS: 340 17:48:00 -71.911910 0.000000 BFGS: 341 17:48:00 -71.911910 0.000000 BFGS: 342 17:48:00 -71.911910 0.000000 Minimization converged after 342 steps. Maximum force component: 7.452147217021365e-09 eV/Angstrom Maximum stress component: 3.499899548055432e-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] [4.84416521e-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([[5.822545168166023, -4.6895856617800245e-18, -0.7040741350856822], [-8.995902055584479e-18, 16.381457131651295, 9.767283496585289e-17], [0.7732847846158841, 4.1934034197154747e-17, 6.698612757634809]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.13728235e-09 1.24683147e-09 -2.48217358e-09] [ 2.13728235e-09 1.24683147e-09 2.48217358e-09] [ 2.13728235e-09 -1.24683147e-09 2.48217358e-09] [-2.13728235e-09 -1.24683147e-09 -2.48217358e-09] [ 3.77764416e-09 -6.78375591e-09 -8.76390899e-10] [-3.77764416e-09 -6.78375591e-09 8.76390899e-10] [-3.77764416e-09 6.78375591e-09 8.76390899e-10] [ 3.77764416e-09 6.78375591e-09 -8.76390899e-10] [-3.49006227e-10 -6.95475613e-10 3.60410376e-09] [ 3.49006227e-10 -6.95475613e-10 -3.60410376e-09] [ 3.49006227e-10 6.95475613e-10 -3.60410376e-09] [-3.49006227e-10 6.95475613e-10 3.60410376e-09] [-3.37130523e-09 7.45214722e-09 -2.33065930e-09] [ 3.37130523e-09 7.45214722e-09 2.33065930e-09] [ 3.37130523e-09 -7.45214722e-09 2.33065930e-09] [-3.37130523e-09 -7.45214722e-09 -2.33065930e-09] [-4.06251675e-09 -2.34431628e-09 1.22472304e-09] [ 4.06251675e-09 -2.34431628e-09 -1.22472304e-09] [ 4.06251675e-09 2.34431628e-09 -1.22472304e-09] [-4.06251675e-09 2.34431628e-09 1.22472304e-09] [ 2.97164906e-09 -6.26058352e-10 -3.20009129e-09] [-2.97164906e-09 -6.26058352e-10 3.20009129e-09] [-2.97164906e-09 6.26058352e-10 3.20009129e-09] [ 2.97164906e-09 6.26058352e-10 -3.20009129e-09] [ 1.26607754e-09 1.72651949e-09 -2.87125460e-10] [-1.26607754e-09 1.72651949e-09 2.87125460e-10] [-1.26607754e-09 -1.72651949e-09 2.87125460e-10] [ 1.26607754e-09 -1.72651949e-09 -2.87125460e-10]] stress = [ 3.77807582e-12 -1.80229315e-11 3.49989955e-11 2.27775519e-26 3.31917899e-11 3.91644535e-27] energy per atom = -2.39706368182961 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0