element(s): ['O'] AFLOW prototype label: A_mC16_12_2ij Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8714', '0.72872376', '0.90691435', '149.5346', '0.035798797', '0.8320927', '0.27785058', '0.13359954', '0.37903066', '0.26389389', '0.84925787'] model name: Sim_LAMMPS_Buckingham_Vaari_2015_FeO__SM_672759489721_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.7962939 0. 0.76049511] [0.85574896 0. 0.57789838] [0.97022721 0.76389389 0.09119655]] spacegroup = 12 cell = [[9.5678, 0, 0], [0, 6.4648, 0], [-2.4667174184809, 0, 3.7823205228224]] ========================================= Step Time Energy fmax BFGS: 0 17:21:23 -393.477625 106.248229 BFGS: 1 17:21:23 -405.309224 104.063194 BFGS: 2 17:21:23 -407.127584 102.675192 BFGS: 3 17:21:24 -407.720549 101.368939 BFGS: 4 17:21:24 -407.904260 100.112844 BFGS: 5 17:21:24 -407.932169 98.893796 BFGS: 6 17:21:24 -407.893792 97.705810 BFGS: 7 17:21:24 -407.822306 96.545427 BFGS: 8 17:21:24 -407.731122 95.410956 BFGS: 9 17:21:24 -407.625654 94.300862 BFGS: 10 17:21:24 -407.508633 93.214836 BFGS: 11 17:21:24 -407.381305 92.152700 BFGS: 12 17:21:24 -407.245239 91.115699 BFGS: 13 17:21:24 -407.101871 90.105221 BFGS: 14 17:21:24 -406.953280 89.124583 BFGS: 15 17:21:24 -406.803936 88.177533 BFGS: 16 17:21:24 -406.661545 87.269251 BFGS: 17 17:21:25 -406.540827 86.407826 BFGS: 18 17:21:25 -406.464892 85.610746 BFGS: 19 17:21:25 -406.454776 84.864825 BFGS: 20 17:21:25 -406.524476 84.143007 BFGS: 21 17:21:25 -406.681893 83.416854 BFGS: 22 17:21:25 -406.916173 82.677417 BFGS: 23 17:21:25 -407.181734 81.924918 BFGS: 24 17:21:25 -407.446844 81.160102 BFGS: 25 17:21:25 -407.692442 80.383753 BFGS: 26 17:21:25 -407.908088 79.596542 BFGS: 27 17:21:25 -408.088300 78.799212 BFGS: 28 17:21:25 -408.230507 77.992376 BFGS: 29 17:21:26 -408.333964 77.176604 BFGS: 30 17:21:26 -408.397073 76.366115 BFGS: 31 17:21:26 -408.420927 75.562188 BFGS: 32 17:21:26 -408.407534 74.765591 BFGS: 33 17:21:26 -408.358932 73.977057 BFGS: 34 17:21:26 -408.277647 73.196800 BFGS: 35 17:21:26 -408.165784 72.425257 BFGS: 36 17:21:26 -408.025830 71.662410 BFGS: 37 17:21:26 -407.860121 70.908207 BFGS: 38 17:21:27 -407.671396 70.162403 BFGS: 39 17:21:27 -407.462002 69.424608 BFGS: 40 17:21:27 -407.234842 68.694337 BFGS: 41 17:21:27 -406.993533 67.970785 BFGS: 42 17:21:27 -406.741665 67.253083 BFGS: 43 17:21:27 -406.483574 66.540152 BFGS: 44 17:21:27 -406.223825 65.830792 BFGS: 45 17:21:27 -405.967114 65.123819 BFGS: 46 17:21:27 -405.717873 64.418249 BFGS: 47 17:21:27 -405.480150 63.713173 BFGS: 48 17:21:27 -405.256580 63.008047 BFGS: 49 17:21:27 -405.048181 62.302976 BFGS: 50 17:21:27 -404.854526 61.598266 BFGS: 51 17:21:27 -404.673067 60.894750 BFGS: 52 17:21:27 -404.499956 60.193368 BFGS: 53 17:21:27 -404.330540 59.495415 BFGS: 54 17:21:27 -404.159844 58.801984 BFGS: 55 17:21:27 -403.982801 58.114537 BFGS: 56 17:21:28 -403.795011 57.433955 BFGS: 57 17:21:28 -403.592753 56.761287 BFGS: 58 17:21:28 -403.373102 56.097353 BFGS: 59 17:21:28 -403.133772 55.674073 BFGS: 60 17:21:28 -402.873489 55.256687 BFGS: 61 17:21:28 -402.591485 54.843672 BFGS: 62 17:21:28 -402.287510 54.434646 BFGS: 63 17:21:28 -401.961688 54.029197 BFGS: 64 17:21:28 -401.614673 53.626850 BFGS: 65 17:21:29 -401.247273 53.227173 BFGS: 66 17:21:29 -400.860384 52.829769 BFGS: 67 17:21:29 -400.455120 52.434123 BFGS: 68 17:21:29 -400.032589 51.597714 BFGS: 69 17:21:29 -399.746909 51.646884 BFGS: 70 17:21:29 -399.222726 50.811703 BFGS: 71 17:21:29 -398.860751 50.861116 BFGS: 72 17:21:29 -398.251901 50.025050 BFGS: 73 17:21:29 -397.827011 50.072726 BFGS: 74 17:21:29 -397.143432 49.235210 BFGS: 75 17:21:30 -396.667068 48.837537 BFGS: 76 17:21:30 -396.089048 48.437405 BFGS: 77 17:21:30 -395.467512 48.034389 BFGS: 78 17:21:30 -394.824506 47.628151 BFGS: 79 17:21:30 -394.170868 47.218269 BFGS: 80 17:21:30 -393.513694 46.804392 BFGS: 81 17:21:30 -392.857978 45.039917 BFGS: 82 17:21:30 -392.722958 44.618659 BFGS: 83 17:21:30 -392.426322 44.194650 BFGS: 84 17:21:30 -392.078482 43.767147 BFGS: 85 17:21:30 -391.726967 43.419168 BFGS: 86 17:21:30 -391.400057 43.077154 BFGS: 87 17:21:30 -391.113303 42.735025 BFGS: 88 17:21:30 -390.871592 42.391843 BFGS: 89 17:21:30 -390.674485 42.046986 BFGS: 90 17:21:31 -390.518448 41.700091 BFGS: 91 17:21:31 -390.397978 41.350755 BFGS: 92 17:21:31 -390.306589 40.998861 BFGS: 93 17:21:31 -390.236836 40.644250 BFGS: 94 17:21:31 -390.180590 40.286729 BFGS: 95 17:21:31 -390.129836 39.926570 BFGS: 96 17:21:31 -390.076659 39.565594 BFGS: 97 17:21:31 -390.013841 39.204244 BFGS: 98 17:21:31 -389.934869 38.842890 BFGS: 99 17:21:31 -389.834866 38.481867 BFGS: 100 17:21:31 -389.709948 38.121557 BFGS: 101 17:21:31 -389.557754 37.762268 BFGS: 102 17:21:32 -389.377481 38.268580 BFGS: 103 17:21:32 -389.021352 37.037887 BFGS: 104 17:21:32 -388.806223 36.675824 BFGS: 105 17:21:32 -388.544202 36.317060 BFGS: 106 17:21:32 -388.246235 35.961662 BFGS: 107 17:21:32 -387.919474 35.609710 BFGS: 108 17:21:32 -387.569947 36.113409 BFGS: 109 17:21:33 -387.085298 34.907107 BFGS: 110 17:21:33 -386.726123 34.557153 BFGS: 111 17:21:33 -386.337931 34.212086 BFGS: 112 17:21:33 -385.930588 33.871693 BFGS: 113 17:21:33 -385.510908 33.535675 BFGS: 114 17:21:33 -385.083178 33.203898 BFGS: 115 17:21:33 -384.650755 32.876319 BFGS: 116 17:21:33 -384.215838 32.552912 BFGS: 117 17:21:33 -383.779957 32.233587 BFGS: 118 17:21:33 -383.344163 31.918349 BFGS: 119 17:21:33 -382.909017 31.607142 BFGS: 120 17:21:33 -382.474388 31.300107 BFGS: 121 17:21:33 -382.040026 30.997248 BFGS: 122 17:21:33 -381.605416 30.698588 BFGS: 123 17:21:33 -381.169615 30.404204 BFGS: 124 17:21:33 -380.731790 30.114149 BFGS: 125 17:21:33 -380.290345 29.828651 BFGS: 126 17:21:33 -379.844205 29.547714 BFGS: 127 17:21:33 -379.392155 29.271501 BFGS: 128 17:21:33 -378.932663 29.000098 BFGS: 129 17:21:33 -378.465002 29.548138 BFGS: 130 17:21:33 -377.910281 28.465751 BFGS: 131 17:21:33 -377.435991 28.201875 BFGS: 132 17:21:33 -376.940009 27.944365 BFGS: 133 17:21:34 -376.425055 27.692926 BFGS: 134 17:21:34 -375.892832 27.447266 BFGS: 135 17:21:34 -375.344420 27.219333 BFGS: 136 17:21:34 -374.780518 27.040849 BFGS: 137 17:21:34 -374.201965 26.861598 BFGS: 138 17:21:34 -373.609326 26.681618 BFGS: 139 17:21:34 -373.003251 26.500962 BFGS: 140 17:21:34 -372.384688 26.319626 BFGS: 141 17:21:35 -371.754463 26.137712 BFGS: 142 17:21:35 -371.113460 25.955290 BFGS: 143 17:21:35 -370.462855 25.772443 BFGS: 144 17:21:35 -369.803524 25.589278 BFGS: 145 17:21:35 -369.136823 25.405894 BFGS: 146 17:21:35 -368.463771 25.222382 BFGS: 147 17:21:35 -367.785497 25.038901 BFGS: 148 17:21:35 -367.107459 24.856682 BFGS: 149 17:21:35 -366.432782 24.676371 BFGS: 150 17:21:35 -365.762355 24.497975 BFGS: 151 17:21:35 -365.097034 24.321554 BFGS: 152 17:21:36 -364.437497 24.147125 BFGS: 153 17:21:36 -363.784462 23.974575 BFGS: 154 17:21:36 -363.138571 23.803951 BFGS: 155 17:21:36 -362.500240 23.635304 BFGS: 156 17:21:36 -361.869922 23.468585 BFGS: 157 17:21:36 -361.247938 23.303763 BFGS: 158 17:21:37 -360.634773 23.140739 BFGS: 159 17:21:37 -360.030574 22.979579 BFGS: 160 17:21:37 -359.435503 22.820240 BFGS: 161 17:21:37 -358.849950 22.662555 BFGS: 162 17:21:37 -358.273898 22.512026 BFGS: 163 17:21:37 -357.707423 22.387111 BFGS: 164 17:21:37 -357.150716 22.264006 BFGS: 165 17:21:38 -356.603743 22.142678 BFGS: 166 17:21:38 -356.066631 22.022944 BFGS: 167 17:21:38 -355.539442 21.904669 BFGS: 168 17:21:38 -355.022090 21.787792 BFGS: 169 17:21:38 -354.514409 21.326839 BFGS: 170 17:21:39 -354.042451 21.212973 BFGS: 171 17:21:39 -353.574849 21.100127 BFGS: 172 17:21:39 -353.113300 20.988162 BFGS: 173 17:21:39 -352.659103 20.877058 BFGS: 174 17:21:39 -352.212797 20.766733 BFGS: 175 17:21:39 -351.774856 20.657107 BFGS: 176 17:21:40 -351.345384 20.548052 BFGS: 177 17:21:40 -350.924385 20.439534 BFGS: 178 17:21:40 -350.511715 20.331509 BFGS: 179 17:21:40 -350.107284 20.223855 BFGS: 180 17:21:40 -349.710709 20.116536 BFGS: 181 17:21:40 -349.321696 20.009422 BFGS: 182 17:21:40 -348.939780 19.902457 BFGS: 183 17:21:40 -348.564550 19.795578 BFGS: 184 17:21:40 -348.195523 19.688682 BFGS: 185 17:21:40 -347.831941 19.581731 BFGS: 186 17:21:40 -347.473319 19.474642 BFGS: 187 17:21:40 -347.118852 19.367346 BFGS: 188 17:21:41 -346.767792 19.259750 BFGS: 189 17:21:41 -346.419193 19.151894 BFGS: 190 17:21:41 -346.072433 19.043645 BFGS: 191 17:21:41 -345.726326 18.935041 BFGS: 192 17:21:41 -345.380103 18.825962 BFGS: 193 17:21:41 -345.032579 18.716485 BFGS: 194 17:21:41 -344.682852 18.606525 BFGS: 195 17:21:41 -344.329986 18.496071 BFGS: 196 17:21:41 -343.972745 18.385165 BFGS: 197 17:21:41 -343.610147 18.273776 BFGS: 198 17:21:42 -343.241289 18.161924 BFGS: 199 17:21:42 -342.865099 18.049605 BFGS: 200 17:21:42 -342.480670 17.936834 BFGS: 201 17:21:42 -342.086862 17.823723 BFGS: 202 17:21:42 -341.683046 17.710226 BFGS: 203 17:21:42 -341.268317 17.596384 BFGS: 204 17:21:42 -340.841795 17.482321 BFGS: 205 17:21:42 -340.402861 17.368011 BFGS: 206 17:21:42 -339.950981 17.253533 BFGS: 207 17:21:42 -339.485637 17.138899 BFGS: 208 17:21:43 -339.006327 17.024131 BFGS: 209 17:21:43 -338.512746 16.909388 BFGS: 210 17:21:43 -338.004612 16.794678 BFGS: 211 17:21:43 -337.481836 16.680039 BFGS: 212 17:21:43 -336.944497 16.565480 BFGS: 213 17:21:43 -336.392531 16.451126 BFGS: 214 17:21:43 -335.826052 16.336992 BFGS: 215 17:21:43 -335.245442 16.223100 BFGS: 216 17:21:44 -334.651120 16.109543 BFGS: 217 17:21:44 -334.043615 15.996303 BFGS: 218 17:21:44 -333.423243 15.883493 BFGS: 219 17:21:44 -332.790963 15.771102 BFGS: 220 17:21:44 -332.147466 15.659149 BFGS: 221 17:21:44 -331.493666 15.547680 BFGS: 222 17:21:44 -330.830429 15.436768 BFGS: 223 17:21:44 -330.158845 15.326384 BFGS: 224 17:21:44 -329.480045 15.216565 BFGS: 225 17:21:44 -328.795200 15.107322 BFGS: 226 17:21:44 -328.105616 14.998663 BFGS: 227 17:21:44 -327.412544 14.890603 BFGS: 228 17:21:44 -326.717398 14.783115 BFGS: 229 17:21:44 -326.021493 14.676220 BFGS: 230 17:21:44 -325.326176 14.569947 BFGS: 231 17:21:44 -324.632938 14.464007 BFGS: 232 17:21:44 -323.943214 14.358932 BFGS: 233 17:21:44 -323.258356 14.254449 BFGS: 234 17:21:44 -322.579738 14.150550 BFGS: 235 17:21:44 -321.908818 14.047178 BFGS: 236 17:21:45 -321.246563 13.944433 BFGS: 237 17:21:45 -320.594177 13.842255 BFGS: 238 17:21:45 -319.952724 13.740661 BFGS: 239 17:21:45 -319.323034 13.639661 BFGS: 240 17:21:45 -318.705681 13.539277 BFGS: 241 17:21:45 -318.100739 13.439539 BFGS: 242 17:21:45 -317.505780 13.340752 BFGS: 243 17:21:45 -316.920962 13.242780 BFGS: 244 17:21:45 -316.346301 13.145778 BFGS: 245 17:21:45 -315.782121 13.049605 BFGS: 246 17:21:45 -315.228277 12.954327 BFGS: 247 17:21:45 -314.685137 12.859804 BFGS: 248 17:21:45 -314.152582 12.766199 BFGS: 249 17:21:45 -313.630688 12.673426 BFGS: 250 17:21:45 -313.119651 12.596641 BFGS: 251 17:21:46 -312.619536 12.542510 BFGS: 252 17:21:46 -312.130225 12.487349 BFGS: 253 17:21:46 -311.651754 12.431191 BFGS: 254 17:21:46 -311.184043 12.373990 BFGS: 255 17:21:46 -310.727123 12.315738 BFGS: 256 17:21:46 -310.280859 12.256395 BFGS: 257 17:21:46 -309.845013 12.196055 BFGS: 258 17:21:46 -309.419463 12.134685 BFGS: 259 17:21:46 -309.003952 12.072280 BFGS: 260 17:21:46 -308.598076 12.008951 BFGS: 261 17:21:46 -308.201513 11.944688 BFGS: 262 17:21:46 -307.813980 11.879501 BFGS: 263 17:21:46 -307.434792 11.813500 BFGS: 264 17:21:46 -307.063530 11.746694 BFGS: 265 17:21:46 -306.699312 11.679219 BFGS: 266 17:21:46 -306.341757 11.611082 BFGS: 267 17:21:46 -305.989995 11.542314 BFGS: 268 17:21:46 -305.643391 11.472952 BFGS: 269 17:21:46 -305.300747 11.403062 BFGS: 270 17:21:46 -304.961151 11.332732 BFGS: 271 17:21:46 -304.623792 11.261971 BFGS: 272 17:21:47 -304.287504 11.190763 BFGS: 273 17:21:47 -303.951279 11.129063 BFGS: 274 17:21:47 -303.614040 11.085585 BFGS: 275 17:21:47 -303.274604 11.043174 BFGS: 276 17:21:47 -302.931995 11.001797 BFGS: 277 17:21:47 -302.584918 10.961473 BFGS: 278 17:21:47 -302.232517 10.922126 BFGS: 279 17:21:47 -301.873470 10.883776 BFGS: 280 17:21:47 -301.506611 10.846390 BFGS: 281 17:21:47 -301.131163 10.809806 BFGS: 282 17:21:47 -300.745867 10.774237 BFGS: 283 17:21:47 -300.349911 10.739518 BFGS: 284 17:21:47 -299.942545 10.705638 BFGS: 285 17:21:47 -299.522643 10.672528 BFGS: 286 17:21:47 -299.089613 10.640183 BFGS: 287 17:21:47 -298.642816 10.608563 BFGS: 288 17:21:47 -298.181918 10.577605 BFGS: 289 17:21:47 -297.706538 10.547235 BFGS: 290 17:21:47 -297.216407 10.517524 BFGS: 291 17:21:47 -296.711687 10.488270 BFGS: 292 17:21:47 -296.192544 10.459448 BFGS: 293 17:21:48 -295.659396 10.431012 BFGS: 294 17:21:48 -295.112825 10.402914 BFGS: 295 17:21:48 -294.553905 10.375026 BFGS: 296 17:21:48 -293.983578 10.347300 BFGS: 297 17:21:48 -293.403199 10.319705 BFGS: 298 17:21:48 -292.814323 10.292111 BFGS: 299 17:21:48 -292.218758 10.264426 BFGS: 300 17:21:48 -291.618441 10.236573 BFGS: 301 17:21:48 -291.015348 10.208454 BFGS: 302 17:21:48 -290.411809 10.179971 BFGS: 303 17:21:48 -289.810011 10.151028 BFGS: 304 17:21:48 -289.212046 10.121531 BFGS: 305 17:21:48 -288.620278 10.091403 BFGS: 306 17:21:48 -288.036758 10.060459 BFGS: 307 17:21:48 -287.463442 10.028672 BFGS: 308 17:21:49 -286.902063 9.995906 BFGS: 309 17:21:49 -286.354251 9.962041 BFGS: 310 17:21:49 -285.821430 9.926874 BFGS: 311 17:21:49 -285.304293 9.890455 BFGS: 312 17:21:49 -284.803780 9.852563 BFGS: 313 17:21:49 -284.320074 9.813067 BFGS: 314 17:21:49 -283.852744 9.771815 BFGS: 315 17:21:49 -283.393384 9.728753 BFGS: 316 17:21:49 -282.943280 9.683744 BFGS: 317 17:21:49 -282.503490 9.636578 BFGS: 318 17:21:49 -282.075267 9.587049 BFGS: 319 17:21:49 -281.659869 9.534979 BFGS: 320 17:21:49 -281.258828 9.480045 BFGS: 321 17:21:49 -280.872822 9.244168 BFGS: 322 17:21:49 -280.510198 9.184531 BFGS: 323 17:21:49 -280.164927 9.285461 BFGS: 324 17:21:49 -279.838503 9.410285 BFGS: 325 17:21:49 -279.532163 9.514167 BFGS: 326 17:21:49 -279.247273 9.595503 BFGS: 327 17:21:50 -278.984903 9.652813 BFGS: 328 17:21:50 -278.745896 9.684819 BFGS: 329 17:21:50 -278.530974 9.690518 BFGS: 330 17:21:50 -278.340605 9.669222 BFGS: 331 17:21:50 -278.174688 9.620612 BFGS: 332 17:21:50 -278.033146 9.544765 BFGS: 333 17:21:50 -277.915400 9.442149 BFGS: 334 17:21:50 -277.820746 9.313648 BFGS: 335 17:21:50 -277.747899 9.160502 BFGS: 336 17:21:50 -277.695343 8.984406 BFGS: 337 17:21:50 -277.661648 8.787255 BFGS: 338 17:21:50 -277.644987 8.571195 BFGS: 339 17:21:50 -277.643417 8.338672 BFGS: 340 17:21:50 -277.654791 8.092175 BFGS: 341 17:21:50 -277.677097 7.834250 BFGS: 342 17:21:50 -277.708564 7.633143 BFGS: 343 17:21:50 -277.746666 7.564249 BFGS: 344 17:21:51 -277.789560 7.498267 BFGS: 345 17:21:51 -277.835370 7.435184 BFGS: 346 17:21:51 -277.880737 7.375145 BFGS: 347 17:21:51 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-155.541473 0.000000 BFGS: 9977 17:27:51 -155.541473 0.000000 BFGS: 9978 17:27:52 -155.541473 0.000000 BFGS: 9979 17:27:52 -155.541473 0.000000 BFGS: 9980 17:27:52 -155.541473 0.000000 BFGS: 9981 17:27:52 -155.541473 0.000000 BFGS: 9982 17:27:52 -155.541473 0.000000 BFGS: 9983 17:27:52 -155.541473 0.000000 BFGS: 9984 17:27:52 -155.541473 0.000000 BFGS: 9985 17:27:52 -155.541473 0.000000 BFGS: 9986 17:27:52 -155.541473 0.000000 BFGS: 9987 17:27:52 -155.541473 0.000000 BFGS: 9988 17:27:52 -155.541473 0.000000 BFGS: 9989 17:27:52 -155.541473 0.000000 BFGS: 9990 17:27:52 -155.541473 0.000000 BFGS: 9991 17:27:52 -155.541473 0.000000 BFGS: 9992 17:27:52 -155.541473 0.000000 BFGS: 9993 17:27:52 -155.541473 0.000000 BFGS: 9994 17:27:52 -155.541473 0.000000 BFGS: 9995 17:27:52 -155.541473 0.000000 BFGS: 9996 17:27:52 -155.541473 0.000000 BFGS: 9997 17:27:52 -155.541473 0.000000 BFGS: 9998 17:27:52 -155.541473 0.000000 BFGS: 9999 17:27:52 -155.541473 0.000000 BFGS: 10000 17:27:53 -155.541473 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.7414274292681757e-08 eV/Angstrom Maximum stress component: 3.0119811610676035e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[2.50000000e-01 0.00000000e+00 7.50000000e-01] [7.50000000e-01 1.00000000e+00 2.50000000e-01] [7.50000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 5.00000000e-01 2.50000000e-01] [2.50000000e-01 4.14887310e-18 2.50000000e-01] [7.50000000e-01 1.00000000e+00 7.50000000e-01] [7.50000000e-01 5.00000000e-01 2.50000000e-01] [2.50000000e-01 5.00000000e-01 7.50000000e-01] [5.00000000e-01 7.50000000e-01 7.50000000e-01] [5.00000000e-01 7.50000000e-01 2.50000000e-01] [1.78322246e-10 2.50000000e-01 7.50000000e-01] [1.00000000e+00 2.50000000e-01 2.50000000e-01] [5.00000000e-01 2.50000000e-01 2.50000000e-01] [5.00000000e-01 2.50000000e-01 7.50000000e-01] [1.00000000e+00 7.50000000e-01 2.50000000e-01] [1.78322468e-10 7.50000000e-01 7.50000000e-01]] cellpar = Cell([[13.325536904594241, 2.0572693966695544e-14, -27.42927524906575], [-3.7024434518549377e-16, 21.56312945410813, 1.4706891198540007e-14], [7.052061360014138, 1.8772694260434783e-15, 20.376855230957254]]) forces = [[-7.29633287e-10 -6.23246339e-25 -4.46840595e-10] [ 7.29633287e-10 6.23246339e-25 4.46840595e-10] [-7.29633287e-10 -6.23246339e-25 -4.46840595e-10] [ 7.29633287e-10 6.23246339e-25 4.46840595e-10] [-5.56560152e-09 -1.01309782e-23 1.74142743e-08] [ 5.56560152e-09 1.01309782e-23 -1.74142743e-08] [-5.56560152e-09 -1.01309782e-23 1.74142743e-08] [ 5.56560152e-09 1.01309782e-23 -1.74142743e-08] [-7.59598238e-09 -9.74913376e-09 9.51932623e-09] [ 7.59598238e-09 -9.74913376e-09 -9.51932623e-09] [-7.59598238e-09 -9.74913376e-09 9.51932623e-09] [ 7.59598238e-09 -9.74913376e-09 -9.51932623e-09] [ 7.59598238e-09 9.74913376e-09 -9.51932623e-09] [-7.59598238e-09 9.74913376e-09 9.51932623e-09] [ 7.59598238e-09 9.74913376e-09 -9.51932623e-09] [-7.59598238e-09 9.74913376e-09 9.51932623e-09]] stress = [ 5.75499100e-12 3.01198116e-11 1.74850252e-11 1.29533410e-26 -1.14531907e-11 -2.17420774e-27] energy per atom = -9.721342064958959 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC16_12_2ij, while relaxed is A_cI2_229_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.