element(s): ['P'] AFLOW prototype label: A_aP24_2_12i 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.9784', '0.50260469', '0.98808689', '100.3294', '94.2173', '99.1223', '0.68591653', '0.074375761', '0.0041414802', '0.53323651', '0.59537798', '0.1864442', '0.18920112', '0.14773771', '0.046367938', '0.55510985', '0.76116147', '0.36996414', '0.034301503', '0.70080758', '0.31830022', '0.8668515', '0.224929', '0.012719331', '0.66509207', '0.51558754', '0.30547324', '0.48438101', '0.3923374', '0.31829976', '0.13322102', '0.050198923', '0.37212241', '0.80931069', '0.0082587499', '0.13636209', '0.14181624', '0.79726284', '0.48458477', '0.220967', '0.75847616', '0.32153273'] model name: EAM_Dynamo_AcklandMendelevSrolovitz_2004_FeP__MO_884343146310_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] representative atom coordinates = [[0.68591653 0.07437576 0.00414148] [0.53323651 0.59537798 0.1864442 ] [0.18920112 0.14773771 0.04636794] [0.55510985 0.76116147 0.36996414] [0.0343015 0.70080758 0.31830022] [0.8668515 0.224929 0.01271933] [0.66509207 0.51558754 0.30547324] [0.48438101 0.3923374 0.31829976] [0.13322102 0.05019892 0.37212241] [0.80931069 0.00825875 0.13636209] [0.14181624 0.79726284 0.48458477] [0.220967 0.75847616 0.32153273]] spacegroup = 2 cell = [[11.9784, 0, 0], [-0.95448845446516, 5.9442550374536, 0], [-0.87038938740072, -2.2891710697211, 11.579547168083]] ========================================= Step Time Energy fmax BFGS: 0 16:37:25 60.795986 16.8165 BFGS: 1 16:37:25 41.951602 14.5527 BFGS: 2 16:37:25 25.721790 12.4358 BFGS: 3 16:37:25 12.015229 10.3665 BFGS: 4 16:37:25 0.709625 8.5144 BFGS: 5 16:37:25 -8.482749 6.9012 BFGS: 6 16:37:25 -15.830997 5.4897 BFGS: 7 16:37:25 -21.577887 4.2685 BFGS: 8 16:37:25 -25.954569 3.2324 BFGS: 9 16:37:25 -29.182429 2.3818 BFGS: 10 16:37:25 -31.464076 1.6972 BFGS: 11 16:37:26 -32.997840 1.1687 BFGS: 12 16:37:26 -33.975537 0.9914 BFGS: 13 16:37:26 -34.565299 1.1868 BFGS: 14 16:37:26 -34.909334 1.3043 BFGS: 15 16:37:26 -35.106586 1.3483 BFGS: 16 16:37:26 -35.261978 1.3538 BFGS: 17 16:37:26 -35.416956 1.3420 BFGS: 18 16:37:26 -35.579228 1.3208 BFGS: 19 16:37:26 -35.749085 1.2936 BFGS: 20 16:37:26 -35.925370 1.2620 BFGS: 21 16:37:26 -36.106734 1.2273 BFGS: 22 16:37:26 -36.291878 1.1901 BFGS: 23 16:37:26 -36.479570 1.1512 BFGS: 24 16:37:26 -36.668611 1.1110 BFGS: 25 16:37:26 -36.857835 1.0698 BFGS: 26 16:37:26 -37.046083 1.0279 BFGS: 27 16:37:27 -37.232214 0.9856 BFGS: 28 16:37:27 -37.415121 0.9428 BFGS: 29 16:37:27 -37.593766 0.8995 BFGS: 30 16:37:27 -37.767205 0.8558 BFGS: 31 16:37:27 -37.934626 0.8116 BFGS: 32 16:37:27 -38.095372 0.7667 BFGS: 33 16:37:27 -38.248969 0.7212 BFGS: 34 16:37:27 -38.395133 0.6749 BFGS: 35 16:37:27 -38.533770 0.6279 BFGS: 36 16:37:27 -38.664967 0.5800 BFGS: 37 16:37:27 -38.788963 0.5578 BFGS: 38 16:37:27 -38.906137 0.5605 BFGS: 39 16:37:27 -39.016960 0.5717 BFGS: 40 16:37:27 -39.121962 0.5894 BFGS: 41 16:37:27 -39.221697 0.6039 BFGS: 42 16:37:27 -39.316712 0.6147 BFGS: 43 16:37:27 -39.407524 0.6216 BFGS: 44 16:37:27 -39.494612 0.6238 BFGS: 45 16:37:27 -39.578423 0.6209 BFGS: 46 16:37:28 -39.659405 0.6121 BFGS: 47 16:37:28 -39.738067 0.5964 BFGS: 48 16:37:28 -39.815095 0.5729 BFGS: 49 16:37:28 -39.891525 0.5401 BFGS: 50 16:37:28 -39.969252 0.4957 BFGS: 51 16:37:28 -40.052327 0.4431 BFGS: 52 16:37:28 -40.147569 0.4990 BFGS: 53 16:37:28 -40.242300 0.5158 BFGS: 54 16:37:28 -40.350523 0.5248 BFGS: 55 16:37:28 -40.435121 0.5810 BFGS: 56 16:37:28 -40.516291 0.5666 BFGS: 57 16:37:28 -40.615584 0.4827 BFGS: 58 16:37:28 -40.714714 0.5112 BFGS: 59 16:37:28 -40.818101 0.5517 BFGS: 60 16:37:28 -40.922277 0.5615 BFGS: 61 16:37:28 -41.012127 0.5419 BFGS: 62 16:37:28 -41.085756 0.4996 BFGS: 63 16:37:28 -41.145140 0.4413 BFGS: 64 16:37:28 -41.196031 0.3885 BFGS: 65 16:37:28 -41.246386 0.3631 BFGS: 66 16:37:28 -41.324868 0.3363 BFGS: 67 16:37:28 -41.409829 0.3222 BFGS: 68 16:37:28 -41.456665 0.2481 BFGS: 69 16:37:29 -41.483915 0.2649 BFGS: 70 16:37:29 -41.495924 0.2474 BFGS: 71 16:37:29 -41.517903 0.1728 BFGS: 72 16:37:29 -41.543556 0.1890 BFGS: 73 16:37:29 -41.569637 0.2022 BFGS: 74 16:37:29 -41.586075 0.1945 BFGS: 75 16:37:29 -41.598158 0.1853 BFGS: 76 16:37:29 -41.612874 0.1869 BFGS: 77 16:37:29 -41.634291 0.1843 BFGS: 78 16:37:29 -41.657283 0.1769 BFGS: 79 16:37:29 -41.672249 0.1486 BFGS: 80 16:37:29 -41.679471 0.1158 BFGS: 81 16:37:29 -41.685436 0.1456 BFGS: 82 16:37:29 -41.694974 0.1688 BFGS: 83 16:37:29 -41.709399 0.1592 BFGS: 84 16:37:29 -41.725647 0.1495 BFGS: 85 16:37:29 -41.737285 0.1578 BFGS: 86 16:37:29 -41.744287 0.1530 BFGS: 87 16:37:29 -41.750665 0.1377 BFGS: 88 16:37:29 -41.760399 0.1291 BFGS: 89 16:37:29 -41.773549 0.1309 BFGS: 90 16:37:29 -41.784894 0.1262 BFGS: 91 16:37:29 -41.791185 0.1344 BFGS: 92 16:37:29 -41.795842 0.1320 BFGS: 93 16:37:29 -41.802228 0.1235 BFGS: 94 16:37:29 -41.812593 0.1095 BFGS: 95 16:37:29 -41.826362 0.1067 BFGS: 96 16:37:29 -41.837605 0.1123 BFGS: 97 16:37:29 -41.843552 0.1202 BFGS: 98 16:37:29 -41.847376 0.1157 BFGS: 99 16:37:29 -41.852792 0.1059 BFGS: 100 16:37:29 -41.862988 0.1279 BFGS: 101 16:37:29 -41.873444 0.1297 BFGS: 102 16:37:29 -41.883474 0.1628 BFGS: 103 16:37:29 -41.892712 0.1918 BFGS: 104 16:37:29 -41.901429 0.2216 BFGS: 105 16:37:29 -41.910258 0.2541 BFGS: 106 16:37:29 -41.919742 0.2884 BFGS: 107 16:37:29 -41.929834 0.3244 BFGS: 108 16:37:29 -41.941010 0.3603 BFGS: 109 16:37:30 -41.953379 0.3946 BFGS: 110 16:37:30 -41.968158 0.4244 BFGS: 111 16:37:30 -41.984750 0.4478 BFGS: 112 16:37:30 -42.007525 0.4564 BFGS: 113 16:37:30 -42.025325 0.4766 BFGS: 114 16:37:30 -42.056660 0.4920 BFGS: 115 16:37:30 -42.092079 0.4866 BFGS: 116 16:37:30 -42.150766 0.4468 BFGS: 117 16:37:30 -42.211548 0.4717 BFGS: 118 16:37:30 -42.294269 0.4310 BFGS: 119 16:37:30 -42.333545 0.4045 BFGS: 120 16:37:30 -42.399200 0.2842 BFGS: 121 16:37:30 -42.436490 0.2812 BFGS: 122 16:37:30 -42.474851 0.3140 BFGS: 123 16:37:30 -42.514247 0.3148 BFGS: 124 16:37:30 -42.574131 0.2913 BFGS: 125 16:37:30 -42.620202 0.2711 BFGS: 126 16:37:30 -42.663646 0.2574 BFGS: 127 16:37:30 -42.683795 0.2375 BFGS: 128 16:37:30 -42.692450 0.1895 BFGS: 129 16:37:30 -42.708484 0.1628 BFGS: 130 16:37:30 -42.727866 0.1555 BFGS: 131 16:37:30 -42.751015 0.1359 BFGS: 132 16:37:30 -42.769945 0.1317 BFGS: 133 16:37:30 -42.782476 0.1304 BFGS: 134 16:37:30 -42.788585 0.1357 BFGS: 135 16:37:30 -42.797536 0.1461 BFGS: 136 16:37:31 -42.807385 0.1464 BFGS: 137 16:37:31 -42.820235 0.1249 BFGS: 138 16:37:31 -42.829630 0.0934 BFGS: 139 16:37:31 -42.834257 0.0920 BFGS: 140 16:37:31 -42.836619 0.0949 BFGS: 141 16:37:31 -42.839689 0.0939 BFGS: 142 16:37:31 -42.844931 0.0922 BFGS: 143 16:37:31 -42.851688 0.0934 BFGS: 144 16:37:31 -42.857049 0.1051 BFGS: 145 16:37:31 -42.860115 0.1107 BFGS: 146 16:37:31 -42.862697 0.0957 BFGS: 147 16:37:31 -42.867014 0.0815 BFGS: 148 16:37:31 -42.874942 0.1102 BFGS: 149 16:37:31 -42.883021 0.1285 BFGS: 150 16:37:31 -42.890621 0.1280 BFGS: 151 16:37:31 -42.897333 0.1251 BFGS: 152 16:37:31 -42.902535 0.1413 BFGS: 153 16:37:31 -42.906476 0.1377 BFGS: 154 16:37:31 -42.915708 0.1160 BFGS: 155 16:37:31 -42.925891 0.1112 BFGS: 156 16:37:31 -42.935568 0.1014 BFGS: 157 16:37:31 -42.941036 0.0962 BFGS: 158 16:37:32 -42.944354 0.0899 BFGS: 159 16:37:32 -42.948402 0.0923 BFGS: 160 16:37:32 -42.955318 0.1104 BFGS: 161 16:37:32 -42.963676 0.1238 BFGS: 162 16:37:32 -42.969812 0.1044 BFGS: 163 16:37:32 -42.972891 0.0855 BFGS: 164 16:37:32 -42.975389 0.0834 BFGS: 165 16:37:32 -42.979830 0.0789 BFGS: 166 16:37:32 -42.987783 0.0791 BFGS: 167 16:37:32 -42.996030 0.0887 BFGS: 168 16:37:32 -43.001633 0.0776 BFGS: 169 16:37:32 -43.004615 0.0713 BFGS: 170 16:37:32 -43.006544 0.0790 BFGS: 171 16:37:32 -43.008610 0.0866 BFGS: 172 16:37:32 -43.011840 0.0923 BFGS: 173 16:37:32 -43.015791 0.0917 BFGS: 174 16:37:32 -43.018814 0.0837 BFGS: 175 16:37:32 -43.020252 0.0739 BFGS: 176 16:37:32 -43.021032 0.0678 BFGS: 177 16:37:32 -43.021963 0.0632 BFGS: 178 16:37:32 -43.024269 0.0536 BFGS: 179 16:37:32 -43.027177 0.0521 BFGS: 180 16:37:32 -43.029568 0.0527 BFGS: 181 16:37:32 -43.030732 0.0645 BFGS: 182 16:37:32 -43.031458 0.0697 BFGS: 183 16:37:32 -43.032555 0.0686 BFGS: 184 16:37:32 -43.034781 0.0651 BFGS: 185 16:37:32 -43.038290 0.0695 BFGS: 186 16:37:32 -43.041095 0.0564 BFGS: 187 16:37:32 -43.042415 0.0365 BFGS: 188 16:37:32 -43.042764 0.0361 BFGS: 189 16:37:32 -43.043276 0.0363 BFGS: 190 16:37:32 -43.044041 0.0343 BFGS: 191 16:37:32 -43.045367 0.0296 BFGS: 192 16:37:33 -43.046787 0.0364 BFGS: 193 16:37:33 -43.047897 0.0410 BFGS: 194 16:37:33 -43.048763 0.0456 BFGS: 195 16:37:33 -43.049662 0.0478 BFGS: 196 16:37:33 -43.050673 0.0565 BFGS: 197 16:37:33 -43.052314 0.0737 BFGS: 198 16:37:33 -43.054800 0.0933 BFGS: 199 16:37:33 -43.058355 0.1155 BFGS: 200 16:37:33 -43.063313 0.1402 BFGS: 201 16:37:33 -43.069898 0.1657 BFGS: 202 16:37:33 -43.078411 0.1911 BFGS: 203 16:37:33 -43.088713 0.2174 BFGS: 204 16:37:33 -43.100926 0.2437 BFGS: 205 16:37:33 -43.115117 0.2681 BFGS: 206 16:37:33 -43.131332 0.2898 BFGS: 207 16:37:33 -43.149324 0.3071 BFGS: 208 16:37:33 -43.168992 0.3204 BFGS: 209 16:37:33 -43.187516 0.3285 BFGS: 210 16:37:33 -43.214607 0.3241 BFGS: 211 16:37:33 -43.239124 0.3287 BFGS: 212 16:37:33 -43.263807 0.3409 BFGS: 213 16:37:33 -43.289004 0.3502 BFGS: 214 16:37:33 -43.314437 0.3562 BFGS: 215 16:37:33 -43.340567 0.3594 BFGS: 216 16:37:33 -43.366968 0.3591 BFGS: 217 16:37:33 -43.394401 0.3565 BFGS: 218 16:37:33 -43.421877 0.3497 BFGS: 219 16:37:34 -43.451030 0.3417 BFGS: 220 16:37:34 -43.479195 0.3314 BFGS: 221 16:37:34 -43.510244 0.3238 BFGS: 222 16:37:34 -43.538690 0.3142 BFGS: 223 16:37:34 -43.570755 0.2955 BFGS: 224 16:37:34 -43.600537 0.2720 BFGS: 225 16:37:34 -43.633459 0.2348 BFGS: 226 16:37:34 -43.664680 0.2016 BFGS: 227 16:37:34 -43.694576 0.2240 BFGS: 228 16:37:34 -43.710841 0.2013 BFGS: 229 16:37:34 -43.732428 0.1870 BFGS: 230 16:37:34 -43.750893 0.1745 BFGS: 231 16:37:34 -43.770736 0.1645 BFGS: 232 16:37:34 -43.791093 0.1594 BFGS: 233 16:37:34 -43.813811 0.1580 BFGS: 234 16:37:34 -43.829437 0.1640 BFGS: 235 16:37:34 -43.842126 0.1695 BFGS: 236 16:37:34 -43.852443 0.1769 BFGS: 237 16:37:34 -43.861717 0.1809 BFGS: 238 16:37:34 -43.870343 0.1853 BFGS: 239 16:37:34 -43.879711 0.1833 BFGS: 240 16:37:34 -43.890259 0.1801 BFGS: 241 16:37:34 -43.902740 0.1654 BFGS: 242 16:37:34 -43.916245 0.1483 BFGS: 243 16:37:34 -43.928742 0.1102 BFGS: 244 16:37:34 -43.933317 0.1149 BFGS: 245 16:37:34 -43.936423 0.1156 BFGS: 246 16:37:34 -43.939767 0.1128 BFGS: 247 16:37:34 -43.947592 0.1011 BFGS: 248 16:37:34 -43.957154 0.0841 BFGS: 249 16:37:34 -43.963354 0.0805 BFGS: 250 16:37:34 -43.967523 0.0823 BFGS: 251 16:37:34 -43.970090 0.0735 BFGS: 252 16:37:34 -43.972048 0.0708 BFGS: 253 16:37:34 -43.977424 0.0624 BFGS: 254 16:37:34 -43.982475 0.0522 BFGS: 255 16:37:34 -43.986431 0.0462 BFGS: 256 16:37:34 -43.987980 0.0481 BFGS: 257 16:37:34 -43.988805 0.0506 BFGS: 258 16:37:35 -43.989874 0.0515 BFGS: 259 16:37:35 -43.991963 0.0506 BFGS: 260 16:37:35 -43.994699 0.0502 BFGS: 261 16:37:35 -43.997243 0.0505 BFGS: 262 16:37:35 -43.998864 0.0586 BFGS: 263 16:37:35 -44.000014 0.0606 BFGS: 264 16:37:35 -44.001388 0.0575 BFGS: 265 16:37:35 -44.003546 0.0564 BFGS: 266 16:37:35 -44.006888 0.0560 BFGS: 267 16:37:35 -44.010142 0.0540 BFGS: 268 16:37:35 -44.013149 0.0523 BFGS: 269 16:37:35 -44.015464 0.0515 BFGS: 270 16:37:35 -44.016702 0.0520 BFGS: 271 16:37:35 -44.017312 0.0527 BFGS: 272 16:37:35 -44.018406 0.0532 BFGS: 273 16:37:35 -44.019854 0.0521 BFGS: 274 16:37:35 -44.022104 0.0475 BFGS: 275 16:37:35 -44.024126 0.0447 BFGS: 276 16:37:35 -44.025264 0.0382 BFGS: 277 16:37:35 -44.025824 0.0391 BFGS: 278 16:37:35 -44.026493 0.0399 BFGS: 279 16:37:35 -44.027893 0.0424 BFGS: 280 16:37:35 -44.030177 0.0449 BFGS: 281 16:37:35 -44.032346 0.0441 BFGS: 282 16:37:35 -44.034446 0.0428 BFGS: 283 16:37:35 -44.036169 0.0452 BFGS: 284 16:37:35 -44.036845 0.0484 BFGS: 285 16:37:35 -44.037215 0.0483 BFGS: 286 16:37:35 -44.037974 0.0455 BFGS: 287 16:37:35 -44.038977 0.0394 BFGS: 288 16:37:35 -44.040531 0.0377 BFGS: 289 16:37:35 -44.041917 0.0411 BFGS: 290 16:37:35 -44.042739 0.0457 BFGS: 291 16:37:35 -44.043217 0.0470 BFGS: 292 16:37:35 -44.043802 0.0453 BFGS: 293 16:37:35 -44.044780 0.0409 BFGS: 294 16:37:36 -44.046180 0.0312 BFGS: 295 16:37:36 -44.047463 0.0217 BFGS: 296 16:37:36 -44.048055 0.0158 BFGS: 297 16:37:36 -44.048200 0.0121 BFGS: 298 16:37:36 -44.048252 0.0125 BFGS: 299 16:37:36 -44.048316 0.0116 BFGS: 300 16:37:36 -44.048413 0.0097 BFGS: 301 16:37:36 -44.048518 0.0075 BFGS: 302 16:37:36 -44.048577 0.0052 BFGS: 303 16:37:36 -44.048593 0.0036 BFGS: 304 16:37:36 -44.048597 0.0034 BFGS: 305 16:37:36 -44.048600 0.0032 BFGS: 306 16:37:36 -44.048608 0.0028 BFGS: 307 16:37:36 -44.048617 0.0022 BFGS: 308 16:37:36 -44.048625 0.0017 BFGS: 309 16:37:36 -44.048628 0.0016 BFGS: 310 16:37:36 -44.048628 0.0016 BFGS: 311 16:37:36 -44.048629 0.0016 BFGS: 312 16:37:36 -44.048630 0.0016 BFGS: 313 16:37:36 -44.048631 0.0013 BFGS: 314 16:37:36 -44.048633 0.0011 BFGS: 315 16:37:36 -44.048634 0.0012 BFGS: 316 16:37:36 -44.048634 0.0011 BFGS: 317 16:37:36 -44.048634 0.0009 BFGS: 318 16:37:36 -44.048635 0.0007 BFGS: 319 16:37:36 -44.048635 0.0004 BFGS: 320 16:37:36 -44.048635 0.0003 BFGS: 321 16:37:36 -44.048635 0.0002 BFGS: 322 16:37:36 -44.048635 0.0001 BFGS: 323 16:37:36 -44.048635 0.0001 BFGS: 324 16:37:36 -44.048635 0.0001 BFGS: 325 16:37:36 -44.048635 0.0001 BFGS: 326 16:37:36 -44.048635 0.0001 BFGS: 327 16:37:36 -44.048635 0.0001 BFGS: 328 16:37:36 -44.048635 0.0001 BFGS: 329 16:37:36 -44.048635 0.0001 BFGS: 330 16:37:37 -44.048635 0.0001 BFGS: 331 16:37:37 -44.048635 0.0001 BFGS: 332 16:37:37 -44.048635 0.0001 BFGS: 333 16:37:37 -44.048635 0.0000 BFGS: 334 16:37:37 -44.048635 0.0000 BFGS: 335 16:37:37 -44.048635 0.0000 BFGS: 336 16:37:37 -44.048635 0.0000 BFGS: 337 16:37:37 -44.048635 0.0000 BFGS: 338 16:37:37 -44.048635 0.0000 BFGS: 339 16:37:37 -44.048635 0.0000 BFGS: 340 16:37:37 -44.048635 0.0000 BFGS: 341 16:37:37 -44.048635 0.0000 BFGS: 342 16:37:37 -44.048635 0.0000 BFGS: 343 16:37:37 -44.048635 0.0000 BFGS: 344 16:37:37 -44.048635 0.0000 BFGS: 345 16:37:37 -44.048635 0.0000 Minimization converged after 345 steps. Maximum force component: 5.488123237980259e-09 eV/Angstrom Maximum stress component: 3.701479035361768e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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 = [[0.72251913 0.38141748 0.04031582] [0.27748087 0.61858252 0.95968418] [0.60181692 0.9007785 0.19974008] [0.39818308 0.0992215 0.80025992] [0.44010407 0.25976489 0.07942571] [0.55989593 0.74023511 0.92057429] [0.64030421 0.06044918 0.48059416] [0.35969579 0.93955082 0.51940584] [0.04031582 0.65889834 0.27748086] [0.95968418 0.34110166 0.72251914] [0.84066789 0.86117294 0.88167799] [0.15933211 0.13882706 0.11832201] [0.76096065 0.54089674 0.32083283] [0.23903935 0.45910326 0.67916717] [0.48059416 0.42014497 0.35969579] [0.51940584 0.57985503 0.64030421] [0.19974008 0.29896158 0.39818308] [0.80025992 0.70103842 0.60181692] [0.88167799 0.02050505 0.15933211] [0.11832201 0.97949495 0.84066789] [0.07942571 0.81966082 0.55989593] [0.92057429 0.18033918 0.44010407] [0.32083284 0.77993609 0.23903935] [0.67916716 0.22006391 0.76096065]] cellpar = Cell([[11.934465846045422, -0.0032410639480301077, 0.6752384031168425], [-0.9119574583686856, 4.5955495904603, -0.12528960405561024], [-0.20602115391011294, -2.110126743371983, 11.764027917264563]]) forces = [[ 1.15746041e-10 -5.02290045e-09 1.20447606e-09] [-1.15746041e-10 5.02290045e-09 -1.20447606e-09] [ 3.82724822e-09 2.85133650e-09 -1.96937409e-09] [-3.82724822e-09 -2.85133650e-09 1.96937409e-09] [-1.47363404e-09 -2.45908654e-09 1.71527162e-09] [ 1.47363404e-09 2.45908654e-09 -1.71527162e-09] [ 5.48812324e-09 -3.82328828e-09 4.90076755e-10] [-5.48812324e-09 3.82328828e-09 -4.90076755e-10] [-1.04324175e-09 -2.62871957e-09 2.09466810e-09] [ 1.04324175e-09 2.62871957e-09 -2.09466810e-09] [ 2.77780098e-10 -7.02862075e-10 -3.12157754e-09] [-2.77780098e-10 7.02862075e-10 3.12157754e-09] [ 3.07732500e-09 1.48256613e-09 -4.60461956e-10] [-3.07732500e-09 -1.48256613e-09 4.60461956e-10] [-2.73008672e-09 4.82309149e-09 7.77928290e-10] [ 2.73008672e-09 -4.82309149e-09 -7.77928290e-10] [ 8.92134778e-11 -1.11291349e-09 1.08492717e-09] [-8.92134778e-11 1.11291349e-09 -1.08492717e-09] [-2.30866374e-09 2.15328566e-09 1.90199555e-09] [ 2.30866374e-09 -2.15328566e-09 -1.90199555e-09] [ 2.03124734e-10 2.16032671e-09 -1.39881150e-09] [-2.03124734e-10 -2.16032671e-09 1.39881150e-09] [-1.84306844e-09 -3.27138019e-09 -7.66971535e-10] [ 1.84306844e-09 3.27138019e-09 7.66971535e-10]] stress = [-3.70147904e-11 1.56657584e-11 1.23074140e-11 1.28233159e-11 2.08329684e-11 -3.40177837e-13] energy per atom = -1.8353598078891415 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_aP24_2_12i, while relaxed is A_tI48_87_6h. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.