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 14:53:40 60.795986 16.816459 BFGS: 1 14:53:41 41.951602 14.552726 BFGS: 2 14:53:41 25.721790 12.435835 BFGS: 3 14:53:41 12.015229 10.366477 BFGS: 4 14:53:41 0.709625 8.514380 BFGS: 5 14:53:41 -8.482749 6.901188 BFGS: 6 14:53:41 -15.830997 5.489662 BFGS: 7 14:53:41 -21.577887 4.268530 BFGS: 8 14:53:41 -25.954569 3.232408 BFGS: 9 14:53:41 -29.182429 2.381792 BFGS: 10 14:53:41 -31.464076 1.697192 BFGS: 11 14:53:41 -32.997840 1.168661 BFGS: 12 14:53:41 -33.975537 0.991429 BFGS: 13 14:53:41 -34.565299 1.186768 BFGS: 14 14:53:41 -34.909334 1.304289 BFGS: 15 14:53:41 -35.106586 1.348336 BFGS: 16 14:53:41 -35.261978 1.353779 BFGS: 17 14:53:41 -35.416956 1.341967 BFGS: 18 14:53:41 -35.579228 1.320785 BFGS: 19 14:53:41 -35.749085 1.293558 BFGS: 20 14:53:41 -35.925370 1.262021 BFGS: 21 14:53:41 -36.106734 1.227261 BFGS: 22 14:53:41 -36.291878 1.190112 BFGS: 23 14:53:42 -36.479570 1.151198 BFGS: 24 14:53:42 -36.668611 1.110950 BFGS: 25 14:53:42 -36.857835 1.069772 BFGS: 26 14:53:42 -37.046083 1.027942 BFGS: 27 14:53:42 -37.232214 0.985596 BFGS: 28 14:53:42 -37.415121 0.942796 BFGS: 29 14:53:42 -37.593766 0.899549 BFGS: 30 14:53:42 -37.767205 0.855823 BFGS: 31 14:53:42 -37.934626 0.811562 BFGS: 32 14:53:42 -38.095372 0.766701 BFGS: 33 14:53:42 -38.248969 0.721169 BFGS: 34 14:53:42 -38.395133 0.674906 BFGS: 35 14:53:42 -38.533770 0.627870 BFGS: 36 14:53:42 -38.664967 0.580041 BFGS: 37 14:53:42 -38.788963 0.557819 BFGS: 38 14:53:42 -38.906137 0.560501 BFGS: 39 14:53:42 -39.016960 0.571729 BFGS: 40 14:53:43 -39.121962 0.589367 BFGS: 41 14:53:43 -39.221697 0.603857 BFGS: 42 14:53:43 -39.316712 0.614745 BFGS: 43 14:53:43 -39.407524 0.621569 BFGS: 44 14:53:43 -39.494612 0.623811 BFGS: 45 14:53:43 -39.578423 0.620879 BFGS: 46 14:53:43 -39.659405 0.612053 BFGS: 47 14:53:43 -39.738067 0.596449 BFGS: 48 14:53:43 -39.815095 0.572943 BFGS: 49 14:53:43 -39.891525 0.540064 BFGS: 50 14:53:43 -39.969252 0.495681 BFGS: 51 14:53:43 -40.052327 0.443103 BFGS: 52 14:53:43 -40.147569 0.499047 BFGS: 53 14:53:43 -40.242300 0.515833 BFGS: 54 14:53:43 -40.350523 0.524761 BFGS: 55 14:53:43 -40.435121 0.581028 BFGS: 56 14:53:43 -40.516291 0.566561 BFGS: 57 14:53:43 -40.615584 0.482655 BFGS: 58 14:53:43 -40.714714 0.511188 BFGS: 59 14:53:43 -40.818101 0.551653 BFGS: 60 14:53:43 -40.922277 0.561545 BFGS: 61 14:53:43 -41.012127 0.541896 BFGS: 62 14:53:43 -41.085756 0.499581 BFGS: 63 14:53:43 -41.145140 0.441275 BFGS: 64 14:53:43 -41.196031 0.388470 BFGS: 65 14:53:43 -41.246386 0.363058 BFGS: 66 14:53:43 -41.324868 0.336289 BFGS: 67 14:53:43 -41.409829 0.322211 BFGS: 68 14:53:43 -41.456665 0.248095 BFGS: 69 14:53:43 -41.483915 0.264907 BFGS: 70 14:53:44 -41.495924 0.247398 BFGS: 71 14:53:44 -41.517903 0.172767 BFGS: 72 14:53:44 -41.543556 0.188968 BFGS: 73 14:53:44 -41.569637 0.202225 BFGS: 74 14:53:44 -41.586075 0.194536 BFGS: 75 14:53:44 -41.598158 0.185286 BFGS: 76 14:53:44 -41.612874 0.186856 BFGS: 77 14:53:44 -41.634291 0.184328 BFGS: 78 14:53:44 -41.657283 0.176950 BFGS: 79 14:53:44 -41.672249 0.148628 BFGS: 80 14:53:44 -41.679471 0.115805 BFGS: 81 14:53:44 -41.685436 0.145567 BFGS: 82 14:53:44 -41.694974 0.168826 BFGS: 83 14:53:44 -41.709399 0.159188 BFGS: 84 14:53:44 -41.725647 0.149475 BFGS: 85 14:53:44 -41.737285 0.157763 BFGS: 86 14:53:44 -41.744287 0.152993 BFGS: 87 14:53:44 -41.750665 0.137702 BFGS: 88 14:53:44 -41.760399 0.129071 BFGS: 89 14:53:44 -41.773549 0.130940 BFGS: 90 14:53:44 -41.784894 0.126205 BFGS: 91 14:53:44 -41.791185 0.134410 BFGS: 92 14:53:44 -41.795842 0.132045 BFGS: 93 14:53:44 -41.802228 0.123458 BFGS: 94 14:53:44 -41.812593 0.109542 BFGS: 95 14:53:44 -41.826362 0.106657 BFGS: 96 14:53:44 -41.837605 0.112290 BFGS: 97 14:53:44 -41.843552 0.120229 BFGS: 98 14:53:44 -41.847376 0.115667 BFGS: 99 14:53:44 -41.852792 0.105854 BFGS: 100 14:53:44 -41.862988 0.127949 BFGS: 101 14:53:44 -41.873444 0.129744 BFGS: 102 14:53:44 -41.883474 0.162784 BFGS: 103 14:53:44 -41.892712 0.191763 BFGS: 104 14:53:44 -41.901429 0.221641 BFGS: 105 14:53:44 -41.910258 0.254054 BFGS: 106 14:53:44 -41.919742 0.288403 BFGS: 107 14:53:44 -41.929834 0.324360 BFGS: 108 14:53:44 -41.941010 0.360342 BFGS: 109 14:53:44 -41.953379 0.394627 BFGS: 110 14:53:44 -41.968158 0.424429 BFGS: 111 14:53:44 -41.984750 0.447817 BFGS: 112 14:53:44 -42.007525 0.456375 BFGS: 113 14:53:44 -42.025325 0.476614 BFGS: 114 14:53:44 -42.056660 0.492040 BFGS: 115 14:53:44 -42.092079 0.486580 BFGS: 116 14:53:44 -42.150766 0.446827 BFGS: 117 14:53:44 -42.211548 0.471691 BFGS: 118 14:53:44 -42.294269 0.430984 BFGS: 119 14:53:45 -42.333545 0.404458 BFGS: 120 14:53:45 -42.399200 0.284156 BFGS: 121 14:53:45 -42.436490 0.281205 BFGS: 122 14:53:45 -42.474851 0.313974 BFGS: 123 14:53:45 -42.514247 0.314783 BFGS: 124 14:53:45 -42.574131 0.291324 BFGS: 125 14:53:45 -42.620202 0.271059 BFGS: 126 14:53:45 -42.663646 0.257370 BFGS: 127 14:53:45 -42.683795 0.237461 BFGS: 128 14:53:45 -42.692450 0.189465 BFGS: 129 14:53:45 -42.708484 0.162831 BFGS: 130 14:53:45 -42.727866 0.155454 BFGS: 131 14:53:45 -42.751015 0.135892 BFGS: 132 14:53:45 -42.769945 0.131668 BFGS: 133 14:53:45 -42.782476 0.130430 BFGS: 134 14:53:45 -42.788585 0.135655 BFGS: 135 14:53:45 -42.797536 0.146094 BFGS: 136 14:53:45 -42.807385 0.146370 BFGS: 137 14:53:45 -42.820235 0.124884 BFGS: 138 14:53:45 -42.829630 0.093357 BFGS: 139 14:53:45 -42.834257 0.091971 BFGS: 140 14:53:45 -42.836619 0.094909 BFGS: 141 14:53:45 -42.839689 0.093942 BFGS: 142 14:53:45 -42.844931 0.092244 BFGS: 143 14:53:45 -42.851688 0.093411 BFGS: 144 14:53:45 -42.857049 0.105142 BFGS: 145 14:53:45 -42.860115 0.110652 BFGS: 146 14:53:45 -42.862697 0.095749 BFGS: 147 14:53:45 -42.867014 0.081499 BFGS: 148 14:53:45 -42.874942 0.110205 BFGS: 149 14:53:45 -42.883021 0.128462 BFGS: 150 14:53:45 -42.890621 0.127986 BFGS: 151 14:53:46 -42.897333 0.125056 BFGS: 152 14:53:46 -42.902535 0.141280 BFGS: 153 14:53:46 -42.906476 0.137718 BFGS: 154 14:53:46 -42.915708 0.115965 BFGS: 155 14:53:46 -42.925891 0.111170 BFGS: 156 14:53:46 -42.935568 0.101441 BFGS: 157 14:53:46 -42.941036 0.096222 BFGS: 158 14:53:46 -42.944354 0.089859 BFGS: 159 14:53:46 -42.948402 0.092327 BFGS: 160 14:53:46 -42.955318 0.110357 BFGS: 161 14:53:46 -42.963676 0.123756 BFGS: 162 14:53:46 -42.969812 0.104355 BFGS: 163 14:53:46 -42.972891 0.085450 BFGS: 164 14:53:46 -42.975389 0.083431 BFGS: 165 14:53:46 -42.979830 0.078897 BFGS: 166 14:53:46 -42.987783 0.079062 BFGS: 167 14:53:46 -42.996030 0.088682 BFGS: 168 14:53:46 -43.001633 0.077611 BFGS: 169 14:53:47 -43.004615 0.071258 BFGS: 170 14:53:47 -43.006544 0.078995 BFGS: 171 14:53:47 -43.008610 0.086592 BFGS: 172 14:53:47 -43.011840 0.092296 BFGS: 173 14:53:47 -43.015791 0.091711 BFGS: 174 14:53:47 -43.018814 0.083700 BFGS: 175 14:53:47 -43.020252 0.073906 BFGS: 176 14:53:47 -43.021032 0.067791 BFGS: 177 14:53:47 -43.021963 0.063216 BFGS: 178 14:53:47 -43.024269 0.053607 BFGS: 179 14:53:47 -43.027177 0.052080 BFGS: 180 14:53:47 -43.029568 0.052679 BFGS: 181 14:53:47 -43.030732 0.064509 BFGS: 182 14:53:47 -43.031458 0.069721 BFGS: 183 14:53:47 -43.032555 0.068644 BFGS: 184 14:53:47 -43.034781 0.065139 BFGS: 185 14:53:47 -43.038290 0.069483 BFGS: 186 14:53:47 -43.041095 0.056394 BFGS: 187 14:53:47 -43.042415 0.036455 BFGS: 188 14:53:47 -43.042764 0.036118 BFGS: 189 14:53:47 -43.043276 0.036285 BFGS: 190 14:53:47 -43.044041 0.034290 BFGS: 191 14:53:47 -43.045367 0.029553 BFGS: 192 14:53:47 -43.046787 0.036361 BFGS: 193 14:53:47 -43.047897 0.040997 BFGS: 194 14:53:47 -43.048763 0.045574 BFGS: 195 14:53:47 -43.049662 0.047759 BFGS: 196 14:53:47 -43.050673 0.056529 BFGS: 197 14:53:47 -43.052314 0.073701 BFGS: 198 14:53:48 -43.054800 0.093261 BFGS: 199 14:53:48 -43.058355 0.115504 BFGS: 200 14:53:48 -43.063313 0.140221 BFGS: 201 14:53:48 -43.069898 0.165678 BFGS: 202 14:53:48 -43.078411 0.191111 BFGS: 203 14:53:48 -43.088713 0.217363 BFGS: 204 14:53:48 -43.100926 0.243691 BFGS: 205 14:53:48 -43.115117 0.268052 BFGS: 206 14:53:48 -43.131332 0.289792 BFGS: 207 14:53:48 -43.149324 0.307098 BFGS: 208 14:53:48 -43.168992 0.320363 BFGS: 209 14:53:48 -43.187516 0.328519 BFGS: 210 14:53:48 -43.214607 0.324123 BFGS: 211 14:53:48 -43.239124 0.328730 BFGS: 212 14:53:48 -43.263807 0.340914 BFGS: 213 14:53:48 -43.289004 0.350200 BFGS: 214 14:53:48 -43.314437 0.356222 BFGS: 215 14:53:48 -43.340567 0.359398 BFGS: 216 14:53:48 -43.366968 0.359059 BFGS: 217 14:53:49 -43.394401 0.356464 BFGS: 218 14:53:49 -43.421877 0.349657 BFGS: 219 14:53:49 -43.451030 0.341678 BFGS: 220 14:53:49 -43.479195 0.331360 BFGS: 221 14:53:49 -43.510244 0.323835 BFGS: 222 14:53:49 -43.538690 0.314211 BFGS: 223 14:53:49 -43.570755 0.295538 BFGS: 224 14:53:49 -43.600537 0.271963 BFGS: 225 14:53:49 -43.633459 0.234785 BFGS: 226 14:53:49 -43.664680 0.201635 BFGS: 227 14:53:49 -43.694576 0.223988 BFGS: 228 14:53:49 -43.710841 0.201313 BFGS: 229 14:53:49 -43.732428 0.187035 BFGS: 230 14:53:49 -43.750893 0.174550 BFGS: 231 14:53:49 -43.770736 0.164491 BFGS: 232 14:53:49 -43.791093 0.159369 BFGS: 233 14:53:49 -43.813811 0.158045 BFGS: 234 14:53:49 -43.829437 0.164015 BFGS: 235 14:53:49 -43.842126 0.169539 BFGS: 236 14:53:49 -43.852443 0.176908 BFGS: 237 14:53:50 -43.861717 0.180903 BFGS: 238 14:53:50 -43.870343 0.185264 BFGS: 239 14:53:50 -43.879711 0.183262 BFGS: 240 14:53:50 -43.890259 0.180098 BFGS: 241 14:53:50 -43.902740 0.165384 BFGS: 242 14:53:50 -43.916245 0.148296 BFGS: 243 14:53:50 -43.928742 0.110233 BFGS: 244 14:53:50 -43.933317 0.114947 BFGS: 245 14:53:50 -43.936423 0.115597 BFGS: 246 14:53:50 -43.939767 0.112773 BFGS: 247 14:53:50 -43.947592 0.101087 BFGS: 248 14:53:50 -43.957154 0.084120 BFGS: 249 14:53:50 -43.963354 0.080453 BFGS: 250 14:53:50 -43.967523 0.082308 BFGS: 251 14:53:50 -43.970090 0.073451 BFGS: 252 14:53:50 -43.972048 0.070829 BFGS: 253 14:53:50 -43.977424 0.062370 BFGS: 254 14:53:50 -43.982475 0.052211 BFGS: 255 14:53:50 -43.986431 0.046220 BFGS: 256 14:53:50 -43.987980 0.048146 BFGS: 257 14:53:50 -43.988805 0.050595 BFGS: 258 14:53:50 -43.989874 0.051460 BFGS: 259 14:53:50 -43.991963 0.050561 BFGS: 260 14:53:50 -43.994699 0.050195 BFGS: 261 14:53:50 -43.997243 0.050468 BFGS: 262 14:53:50 -43.998864 0.058647 BFGS: 263 14:53:50 -44.000014 0.060594 BFGS: 264 14:53:50 -44.001388 0.057508 BFGS: 265 14:53:50 -44.003546 0.056402 BFGS: 266 14:53:50 -44.006888 0.056046 BFGS: 267 14:53:50 -44.010142 0.053972 BFGS: 268 14:53:51 -44.013149 0.052284 BFGS: 269 14:53:51 -44.015464 0.051494 BFGS: 270 14:53:51 -44.016702 0.052016 BFGS: 271 14:53:51 -44.017312 0.052677 BFGS: 272 14:53:51 -44.018406 0.053236 BFGS: 273 14:53:51 -44.019854 0.052139 BFGS: 274 14:53:51 -44.022104 0.047534 BFGS: 275 14:53:51 -44.024126 0.044686 BFGS: 276 14:53:51 -44.025264 0.038177 BFGS: 277 14:53:51 -44.025824 0.039129 BFGS: 278 14:53:51 -44.026493 0.039883 BFGS: 279 14:53:51 -44.027893 0.042405 BFGS: 280 14:53:51 -44.030177 0.044895 BFGS: 281 14:53:51 -44.032346 0.044144 BFGS: 282 14:53:51 -44.034446 0.042829 BFGS: 283 14:53:51 -44.036169 0.045219 BFGS: 284 14:53:51 -44.036845 0.048439 BFGS: 285 14:53:51 -44.037215 0.048264 BFGS: 286 14:53:51 -44.037974 0.045496 BFGS: 287 14:53:51 -44.038977 0.039427 BFGS: 288 14:53:51 -44.040531 0.037748 BFGS: 289 14:53:51 -44.041917 0.041070 BFGS: 290 14:53:51 -44.042739 0.045719 BFGS: 291 14:53:51 -44.043217 0.047000 BFGS: 292 14:53:51 -44.043802 0.045332 BFGS: 293 14:53:51 -44.044780 0.040924 BFGS: 294 14:53:51 -44.046180 0.031193 BFGS: 295 14:53:51 -44.047463 0.021660 BFGS: 296 14:53:51 -44.048055 0.015849 BFGS: 297 14:53:51 -44.048200 0.012134 BFGS: 298 14:53:51 -44.048252 0.012498 BFGS: 299 14:53:51 -44.048316 0.011629 BFGS: 300 14:53:51 -44.048413 0.009748 BFGS: 301 14:53:51 -44.048518 0.007456 BFGS: 302 14:53:51 -44.048577 0.005169 BFGS: 303 14:53:51 -44.048593 0.003565 BFGS: 304 14:53:51 -44.048597 0.003366 BFGS: 305 14:53:51 -44.048600 0.003164 BFGS: 306 14:53:51 -44.048608 0.002756 BFGS: 307 14:53:51 -44.048617 0.002180 BFGS: 308 14:53:51 -44.048625 0.001698 BFGS: 309 14:53:52 -44.048628 0.001599 BFGS: 310 14:53:52 -44.048628 0.001632 BFGS: 311 14:53:52 -44.048629 0.001639 BFGS: 312 14:53:52 -44.048630 0.001566 BFGS: 313 14:53:52 -44.048631 0.001318 BFGS: 314 14:53:52 -44.048633 0.001097 BFGS: 315 14:53:52 -44.048634 0.001230 BFGS: 316 14:53:52 -44.048634 0.001096 BFGS: 317 14:53:52 -44.048634 0.000945 BFGS: 318 14:53:52 -44.048635 0.000682 BFGS: 319 14:53:52 -44.048635 0.000428 BFGS: 320 14:53:52 -44.048635 0.000324 BFGS: 321 14:53:52 -44.048635 0.000161 BFGS: 322 14:53:52 -44.048635 0.000118 BFGS: 323 14:53:52 -44.048635 0.000121 BFGS: 324 14:53:52 -44.048635 0.000122 BFGS: 325 14:53:52 -44.048635 0.000122 BFGS: 326 14:53:52 -44.048635 0.000113 BFGS: 327 14:53:52 -44.048635 0.000095 BFGS: 328 14:53:52 -44.048635 0.000075 BFGS: 329 14:53:52 -44.048635 0.000066 BFGS: 330 14:53:52 -44.048635 0.000060 BFGS: 331 14:53:52 -44.048635 0.000065 BFGS: 332 14:53:52 -44.048635 0.000063 BFGS: 333 14:53:52 -44.048635 0.000046 BFGS: 334 14:53:52 -44.048635 0.000031 BFGS: 335 14:53:52 -44.048635 0.000027 BFGS: 336 14:53:52 -44.048635 0.000023 BFGS: 337 14:53:52 -44.048635 0.000019 BFGS: 338 14:53:52 -44.048635 0.000012 BFGS: 339 14:53:52 -44.048635 0.000007 BFGS: 340 14:53:52 -44.048635 0.000004 BFGS: 341 14:53:52 -44.048635 0.000001 BFGS: 342 14:53:52 -44.048635 0.000000 BFGS: 343 14:53:52 -44.048635 0.000000 BFGS: 344 14:53:52 -44.048635 0.000000 BFGS: 345 14:53:52 -44.048635 0.000000 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.