element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP12_6_2a2b2c_2a2b Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.3728', '1.0527472', '0.92179124', '108.6416', '0.77475755', '0.70971543', '0.51267053', '0.15052198', '0.77393292', '0.041369096', '0.48716754', '0.47040168', '0.30313307', '0.099947193', '0.7862093', '0.64365811', '0.97245935', '0.98791849', '0.46239171', '0.45649034', '0.35724704', '0.24558958', '0.54383764', '0.89788197', '0.73755617', '0.1401012'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.29028457 0. 0.77475755] [0.84947802 0. 0.51267053] [0.90005281 0.5 0.30313307] [0.35634189 0.5 0.7862093 ] [0.45616236 0.24558958 0.35724704] [0.8598988 0.73755617 0.89788197] [0.9586309 0. 0.77393292] [0.52959832 0. 0.48716754] [0.01208151 0.5 0.97245935] [0.54350966 0.5 0.46239171]] spacegroup = 6 cell = [[4.9526, 0, 0], [0, 5.6562, 0], [1.7174013305719, 0, 5.0909245240673]] ========================================= Step Time Energy fmax BFGS: 0 15:57:03 -72.514258 33.581236 BFGS: 1 15:57:03 -78.164153 18.500440 BFGS: 2 15:57:03 -82.040500 22.329205 BFGS: 3 15:57:03 -84.938693 16.550954 BFGS: 4 15:57:04 -86.977993 10.004795 BFGS: 5 15:57:04 -88.668076 9.841182 BFGS: 6 15:57:04 -89.698927 6.503253 BFGS: 7 15:57:05 -90.478903 4.574765 BFGS: 8 15:57:05 -91.267903 5.417051 BFGS: 9 15:57:05 -91.967837 5.986250 BFGS: 10 15:57:06 -92.631792 6.419920 BFGS: 11 15:57:06 -93.282776 6.814996 BFGS: 12 15:57:07 -93.929679 7.162022 BFGS: 13 15:57:07 -94.576838 7.481032 BFGS: 14 15:57:07 -95.226542 7.787222 BFGS: 15 15:57:08 -95.876914 8.087799 BFGS: 16 15:57:08 -96.525806 8.379535 BFGS: 17 15:57:08 -97.147334 8.685588 BFGS: 18 15:57:08 -97.757494 8.925120 BFGS: 19 15:57:09 -98.379324 9.104226 BFGS: 20 15:57:09 -98.983582 9.261188 BFGS: 21 15:57:09 -99.576496 9.395852 BFGS: 22 15:57:10 -100.164623 9.533397 BFGS: 23 15:57:10 -100.750718 9.680838 BFGS: 24 15:57:11 -101.347372 9.895117 BFGS: 25 15:57:11 -101.973886 10.668751 BFGS: 26 15:57:11 -102.867418 10.028830 BFGS: 27 15:57:11 -103.727104 10.104915 BFGS: 28 15:57:12 -104.579256 10.158912 BFGS: 29 15:57:12 -105.411599 10.116739 BFGS: 30 15:57:13 -106.535600 10.357300 BFGS: 31 15:57:13 -107.656546 10.602868 BFGS: 32 15:57:13 -108.794645 10.868960 BFGS: 33 15:57:13 -109.973252 11.146820 BFGS: 34 15:57:13 -111.217885 11.448215 BFGS: 35 15:57:13 -112.538549 11.755806 BFGS: 36 15:57:13 -113.939198 12.088573 BFGS: 37 15:57:13 -115.420617 12.420243 BFGS: 38 15:57:13 -116.991510 12.770045 BFGS: 39 15:57:13 -118.658291 13.140133 BFGS: 40 15:57:13 -120.433347 13.525199 BFGS: 41 15:57:13 -122.330545 13.938512 BFGS: 42 15:57:13 -124.365348 14.377220 BFGS: 43 15:57:13 -126.555772 14.851670 BFGS: 44 15:57:13 -128.902713 15.360258 BFGS: 45 15:57:13 -131.345633 15.879741 BFGS: 46 15:57:13 -133.903792 16.448300 BFGS: 47 15:57:13 -136.604769 17.023791 BFGS: 48 15:57:14 -139.469924 17.614921 BFGS: 49 15:57:14 -142.506644 18.230829 BFGS: 50 15:57:14 -145.711041 18.828663 BFGS: 51 15:57:15 -148.992992 19.364438 BFGS: 52 15:57:15 -152.203618 19.766661 BFGS: 53 15:57:16 -155.482594 20.080327 BFGS: 54 15:57:16 -158.749479 20.109649 BFGS: 55 15:57:17 -161.683476 19.648103 BFGS: 56 15:57:17 -164.915827 20.097573 BFGS: 57 15:57:18 -168.117076 20.498048 BFGS: 58 15:57:18 -171.048432 20.627894 BFGS: 59 15:57:19 -174.169435 20.302808 BFGS: 60 15:57:19 -177.105102 19.987112 BFGS: 61 15:57:19 -179.886115 19.599726 BFGS: 62 15:57:20 -182.571203 19.171683 BFGS: 63 15:57:20 -185.094352 19.133521 BFGS: 64 15:57:21 -187.475915 19.428258 BFGS: 65 15:57:21 -189.705678 19.623886 BFGS: 66 15:57:22 -191.785927 19.762263 BFGS: 67 15:57:22 -193.725858 19.863597 BFGS: 68 15:57:23 -195.556954 19.985791 BFGS: 69 15:57:23 -197.294239 20.134525 BFGS: 70 15:57:24 -198.959757 20.339669 BFGS: 71 15:57:24 -200.555686 20.528741 BFGS: 72 15:57:25 -202.130517 20.744858 BFGS: 73 15:57:25 -203.699585 20.975789 BFGS: 74 15:57:25 -205.259550 21.194096 BFGS: 75 15:57:26 -206.767431 21.390809 BFGS: 76 15:57:26 -208.281393 21.570443 BFGS: 77 15:57:26 -209.788569 21.711843 BFGS: 78 15:57:27 -211.278890 21.830854 BFGS: 79 15:57:27 -212.737129 21.887849 BFGS: 80 15:57:28 -214.177901 21.921764 BFGS: 81 15:57:28 -215.606073 21.953083 BFGS: 82 15:57:29 -217.011619 21.991216 BFGS: 83 15:57:30 -218.382340 22.011683 BFGS: 84 15:57:30 -219.718748 21.989858 BFGS: 85 15:57:31 -221.043679 21.997258 BFGS: 86 15:57:31 -222.329303 21.926954 BFGS: 87 15:57:32 -223.685374 23.339397 BFGS: 88 15:57:32 -225.003078 24.865431 BFGS: 89 15:57:33 -226.288748 26.563608 BFGS: 90 15:57:33 -227.574214 28.265752 BFGS: 91 15:57:33 -228.863630 30.995401 BFGS: 92 15:57:33 -230.150133 33.488338 BFGS: 93 15:57:33 -231.460595 36.295916 BFGS: 94 15:57:33 -232.805321 39.063344 BFGS: 95 15:57:34 -234.193773 42.079520 BFGS: 96 15:57:34 -235.615789 45.079566 BFGS: 97 15:57:34 -237.041929 47.899918 BFGS: 98 15:57:34 -238.451236 50.635027 BFGS: 99 15:57:34 -239.824583 52.856567 BFGS: 100 15:57:35 -241.225585 55.621240 BFGS: 101 15:57:35 -242.653305 58.065552 BFGS: 102 15:57:35 -244.125892 61.084356 BFGS: 103 15:57:36 -245.636464 63.669439 BFGS: 104 15:57:36 -247.180148 66.772449 BFGS: 105 15:57:37 -248.729658 69.168963 BFGS: 106 15:57:37 -250.318974 72.414173 BFGS: 107 15:57:37 -251.928419 75.001766 BFGS: 108 15:57:38 -253.594787 78.541298 BFGS: 109 15:57:39 -255.284081 81.632583 BFGS: 110 15:57:39 -257.039447 85.474399 BFGS: 111 15:57:39 -258.806039 89.604984 BFGS: 112 15:57:40 -260.649667 94.095256 BFGS: 113 15:57:40 -262.420233 98.767791 BFGS: 114 15:57:41 -264.218915 103.459165 BFGS: 115 15:57:41 -265.816918 103.404151 BFGS: 116 15:57:41 -267.338176 105.188473 BFGS: 117 15:57:42 -268.932721 100.074892 BFGS: 118 15:57:42 -270.632626 96.334711 BFGS: 119 15:57:42 -272.723777 82.386246 BFGS: 120 15:57:43 -275.522063 68.320806 BFGS: 121 15:57:43 -278.703515 56.372592 BFGS: 122 15:57:43 -281.653650 49.107539 BFGS: 123 15:57:44 -284.245478 47.895689 BFGS: 124 15:57:44 -287.050371 43.250819 BFGS: 125 15:57:45 -289.785244 46.153812 BFGS: 126 15:57:45 -292.489718 42.799773 BFGS: 127 15:57:45 -295.290634 44.542551 BFGS: 128 15:57:46 -298.039683 44.185962 BFGS: 129 15:57:46 -300.775114 43.992354 BFGS: 130 15:57:46 -303.311835 43.563801 BFGS: 131 15:57:47 -305.868621 42.453669 BFGS: 132 15:57:47 -308.185384 40.291216 BFGS: 133 15:57:47 -310.641213 37.023984 BFGS: 134 15:57:48 -312.657191 32.085068 BFGS: 135 15:57:48 -314.303383 28.695417 BFGS: 136 15:57:48 -315.761848 24.443276 BFGS: 137 15:57:49 -316.952442 22.066667 BFGS: 138 15:57:49 -317.979215 19.297204 BFGS: 139 15:57:50 -318.843019 17.870061 BFGS: 140 15:57:50 -319.610126 16.574603 BFGS: 141 15:57:50 -320.307402 16.168819 BFGS: 142 15:57:51 -320.945413 17.059665 BFGS: 143 15:57:51 -321.546544 17.909204 BFGS: 144 15:57:51 -322.123599 18.621801 BFGS: 145 15:57:52 -322.743135 18.688321 BFGS: 146 15:57:52 -323.419271 18.149226 BFGS: 147 15:57:53 -324.207086 20.713547 BFGS: 148 15:57:53 -325.009929 23.900425 BFGS: 149 15:57:53 -325.789916 27.134973 BFGS: 150 15:57:53 -326.565544 29.694066 BFGS: 151 15:57:54 -327.337438 31.945131 BFGS: 152 15:57:54 -328.095774 32.480815 BFGS: 153 15:57:54 -328.839317 31.703602 BFGS: 154 15:57:54 -329.664265 32.508703 BFGS: 155 15:57:54 -330.356484 33.387853 BFGS: 156 15:57:55 -331.047097 32.209215 BFGS: 157 15:57:55 -331.618287 31.349502 BFGS: 158 15:57:56 -332.177573 29.524321 BFGS: 159 15:57:56 -332.698124 28.028878 BFGS: 160 15:57:56 -333.200657 25.501178 BFGS: 161 15:57:57 -333.650290 23.516192 BFGS: 162 15:57:57 -334.068813 20.278807 BFGS: 163 15:57:58 -334.398004 18.085861 BFGS: 164 15:57:58 -334.692675 14.124112 BFGS: 165 15:57:58 -334.878010 12.189907 BFGS: 166 15:57:59 -335.037802 9.574450 BFGS: 167 15:57:59 -335.204665 8.081190 BFGS: 168 15:57:59 -335.414775 8.427896 BFGS: 169 15:58:00 -335.659221 8.528826 BFGS: 170 15:58:00 -335.939324 8.378648 BFGS: 171 15:58:01 -336.223086 8.113465 BFGS: 172 15:58:01 -336.488392 8.461288 BFGS: 173 15:58:02 -336.740703 9.171777 BFGS: 174 15:58:02 -336.976306 9.730203 BFGS: 175 15:58:02 -337.199038 10.150770 BFGS: 176 15:58:03 -337.408154 10.374000 BFGS: 177 15:58:03 -337.607854 10.515704 BFGS: 178 15:58:03 -337.799879 10.516385 BFGS: 179 15:58:04 -337.988438 10.497988 BFGS: 180 15:58:04 -338.176416 10.362954 BFGS: 181 15:58:05 -338.373165 10.226394 BFGS: 182 15:58:05 -338.573210 9.959026 BFGS: 183 15:58:05 -338.840540 8.948306 BFGS: 184 15:58:05 -339.065994 9.577628 BFGS: 185 15:58:06 -339.299190 10.273773 BFGS: 186 15:58:06 -339.537211 11.193362 BFGS: 187 15:58:06 -339.779498 12.009888 BFGS: 188 15:58:07 -340.026685 12.803619 BFGS: 189 15:58:07 -340.277864 13.476358 BFGS: 190 15:58:08 -340.533485 14.143412 BFGS: 191 15:58:08 -340.793490 14.694241 BFGS: 192 15:58:09 -341.058959 15.254419 BFGS: 193 15:58:09 -341.329029 15.710780 BFGS: 194 15:58:10 -341.604376 16.191817 BFGS: 195 15:58:10 -341.883814 16.549863 BFGS: 196 15:58:10 -342.168981 16.969021 BFGS: 197 15:58:11 -342.457291 17.244099 BFGS: 198 15:58:11 -342.751366 17.608620 BFGS: 199 15:58:12 -343.047750 17.789954 BFGS: 200 15:58:12 -343.348951 18.107196 BFGS: 201 15:58:13 -343.651896 18.224486 BFGS: 202 15:58:13 -343.958979 18.479550 BFGS: 203 15:58:14 -344.267455 18.546384 BFGS: 204 15:58:14 -344.580326 18.739464 BFGS: 205 15:58:14 -344.893443 18.757121 BFGS: 206 15:58:15 -345.210462 18.925300 BFGS: 207 15:58:15 -345.526653 19.221527 BFGS: 208 15:58:15 -345.847574 20.118511 BFGS: 209 15:58:16 -346.164780 20.811361 BFGS: 210 15:58:16 -346.489727 21.738784 BFGS: 211 15:58:17 -346.807878 22.330675 BFGS: 212 15:58:17 -347.133449 23.179473 BFGS: 213 15:58:17 -347.455407 23.788139 BFGS: 214 15:58:18 -347.781391 24.518854 BFGS: 215 15:58:18 -348.106618 25.124217 BFGS: 216 15:58:18 -348.433754 25.775038 BFGS: 217 15:58:19 -348.761450 26.351702 BFGS: 218 15:58:19 -349.090380 26.944274 BFGS: 219 15:58:20 -349.419916 27.484410 BFGS: 220 15:58:20 -349.750470 28.026004 BFGS: 221 15:58:21 -350.081154 28.529839 BFGS: 222 15:58:21 -350.412886 29.031190 BFGS: 223 15:58:21 -350.744520 29.499194 BFGS: 224 15:58:22 -351.076679 29.960274 BFGS: 225 15:58:22 -351.408815 30.396222 BFGS: 226 15:58:22 -351.740843 30.821527 BFGS: 227 15:58:23 -352.072364 31.226316 BFGS: 228 15:58:23 -352.403458 31.621540 BFGS: 229 15:58:23 -352.734201 31.995720 BFGS: 230 15:58:24 -353.063731 32.367314 BFGS: 231 15:58:24 -353.392290 32.694632 BFGS: 232 15:58:24 -353.720697 33.047566 BFGS: 233 15:58:25 -354.047509 33.336787 BFGS: 234 15:58:25 -354.374859 33.658857 BFGS: 235 15:58:25 -354.701246 33.896013 BFGS: 236 15:58:25 -355.028644 34.170819 BFGS: 237 15:58:25 -355.355412 34.335228 BFGS: 238 15:58:25 -355.683344 34.546561 BFGS: 239 15:58:25 -356.011701 34.625992 BFGS: 240 15:58:25 -356.341629 34.758745 BFGS: 241 15:58:25 -356.671998 34.719267 BFGS: 242 15:58:26 -357.003584 34.762596 BFGS: 243 15:58:26 -357.337456 34.596743 BFGS: 244 15:58:26 -357.672989 34.507814 BFGS: 245 15:58:26 -358.011414 34.194938 BFGS: 246 15:58:26 -358.353317 33.949495 BFGS: 247 15:58:26 -358.700680 33.446423 BFGS: 248 15:58:26 -359.052784 33.002959 BFGS: 249 15:58:26 -359.413947 32.283035 BFGS: 250 15:58:26 -359.783601 31.586889 BFGS: 251 15:58:26 -360.167636 30.593219 BFGS: 252 15:58:27 -360.565340 29.596110 BFGS: 253 15:58:27 -360.990286 28.244886 BFGS: 254 15:58:27 -361.435992 26.839998 BFGS: 255 15:58:28 -361.907466 25.035689 BFGS: 256 15:58:28 -362.383794 23.236985 BFGS: 257 15:58:29 -362.893624 21.001478 BFGS: 258 15:58:29 -363.407234 18.783209 BFGS: 259 15:58:30 -363.961972 16.859269 BFGS: 260 15:58:30 -364.513096 18.541906 BFGS: 261 15:58:30 -365.115800 20.289186 BFGS: 262 15:58:31 -365.715212 21.990121 BFGS: 263 15:58:31 -366.375384 23.773486 BFGS: 264 15:58:32 -367.043790 25.244073 BFGS: 265 15:58:32 -367.746041 26.934759 BFGS: 266 15:58:32 -368.462432 27.931648 BFGS: 267 15:58:33 -369.190904 29.452241 BFGS: 268 15:58:33 -369.934879 29.557092 BFGS: 269 15:58:33 -370.753419 30.224241 BFGS: 270 15:58:34 -371.724126 29.479639 BFGS: 271 15:58:34 -372.613485 31.597772 BFGS: 272 15:58:34 -373.272582 31.585899 BFGS: 273 15:58:34 -373.823164 31.061358 BFGS: 274 15:58:35 -374.291915 29.131657 BFGS: 275 15:58:35 -374.653788 26.378517 BFGS: 276 15:58:35 -374.911545 20.864638 BFGS: 277 15:58:35 -375.129641 17.139710 BFGS: 278 15:58:35 -375.347405 12.624920 BFGS: 279 15:58:35 -375.543519 14.614748 BFGS: 280 15:58:36 -375.654999 16.014537 BFGS: 281 15:58:36 -375.810294 16.363845 BFGS: 282 15:58:36 -375.984146 16.330738 BFGS: 283 15:58:36 -376.119095 16.380494 BFGS: 284 15:58:36 -376.213319 16.243802 BFGS: 285 15:58:36 -376.299413 16.623276 BFGS: 286 15:58:36 -376.402220 16.039827 BFGS: 287 15:58:36 -376.517812 15.503623 BFGS: 288 15:58:36 -376.644902 14.099145 BFGS: 289 15:58:36 -376.782100 12.656922 BFGS: 290 15:58:36 -376.920718 10.858415 BFGS: 291 15:58:36 -377.056490 9.023705 BFGS: 292 15:58:36 -377.184349 7.048578 BFGS: 293 15:58:36 -377.302120 5.097960 BFGS: 294 15:58:36 -377.409461 3.921635 BFGS: 295 15:58:37 -377.509664 4.546381 BFGS: 296 15:58:37 -377.606190 4.901907 BFGS: 297 15:58:37 -377.701818 4.819970 BFGS: 298 15:58:37 -377.798832 4.124615 BFGS: 299 15:58:37 -377.888009 3.412017 BFGS: 300 15:58:37 -377.976086 3.249247 BFGS: 301 15:58:38 -378.097543 3.660411 BFGS: 302 15:58:38 -378.232573 4.007456 BFGS: 303 15:58:38 -378.340688 4.272574 BFGS: 304 15:58:38 -378.451328 5.039540 BFGS: 305 15:58:39 -378.567635 5.691420 BFGS: 306 15:58:39 -378.701409 6.252286 BFGS: 307 15:58:39 -378.860117 6.627990 BFGS: 308 15:58:40 -379.061106 7.695630 BFGS: 309 15:58:40 -379.286344 8.899305 BFGS: 310 15:58:41 -379.498699 9.273672 BFGS: 311 15:58:41 -379.643149 8.712256 BFGS: 312 15:58:42 -379.753867 5.664056 BFGS: 313 15:58:42 -379.812901 3.895478 BFGS: 314 15:58:42 -379.838780 3.422468 BFGS: 315 15:58:43 -379.865585 2.609240 BFGS: 316 15:58:43 -379.914167 2.309215 BFGS: 317 15:58:43 -379.969192 2.244889 BFGS: 318 15:58:43 -380.016648 1.278814 BFGS: 319 15:58:44 -380.035944 0.874244 BFGS: 320 15:58:44 -380.039445 0.452189 BFGS: 321 15:58:45 -380.039933 0.279867 BFGS: 322 15:58:45 -380.040179 0.285010 BFGS: 323 15:58:46 -380.040521 0.289086 BFGS: 324 15:58:46 -380.040956 0.283320 BFGS: 325 15:58:46 -380.041588 0.282100 BFGS: 326 15:58:46 -380.042155 0.215320 BFGS: 327 15:58:47 -380.042478 0.114611 BFGS: 328 15:58:47 -380.042608 0.126708 BFGS: 329 15:58:47 -380.042661 0.091611 BFGS: 330 15:58:47 -380.042683 0.034368 BFGS: 331 15:58:48 -380.042689 0.017392 BFGS: 332 15:58:48 -380.042691 0.011117 BFGS: 333 15:58:48 -380.042692 0.008119 BFGS: 334 15:58:48 -380.042693 0.005439 BFGS: 335 15:58:49 -380.042693 0.003926 BFGS: 336 15:58:49 -380.042693 0.002301 BFGS: 337 15:58:49 -380.042693 0.001845 BFGS: 338 15:58:50 -380.042693 0.001544 BFGS: 339 15:58:50 -380.042693 0.001102 BFGS: 340 15:58:50 -380.042693 0.004269 BFGS: 341 15:58:50 -380.042687 0.025836 BFGS: 342 15:58:50 -380.042693 0.004110 BFGS: 343 15:58:50 -380.042693 0.004241 BFGS: 344 15:58:51 -380.042693 0.004882 BFGS: 345 15:58:51 -380.042693 0.004924 BFGS: 346 15:58:51 -380.042693 0.004958 BFGS: 347 15:58:51 -380.042694 0.005845 BFGS: 348 15:58:51 -380.042694 0.005057 BFGS: 349 15:58:51 -380.042694 0.002239 BFGS: 350 15:58:51 -380.042694 0.000375 BFGS: 351 15:58:51 -380.042694 0.000045 BFGS: 352 15:58:51 -380.042694 0.000016 BFGS: 353 15:58:51 -380.042694 0.000007 BFGS: 354 15:58:51 -380.042694 0.000004 BFGS: 355 15:58:51 -380.042694 0.000002 BFGS: 356 15:58:51 -380.042694 0.000001 BFGS: 357 15:58:51 -380.042694 0.000001 BFGS: 358 15:58:51 -380.042694 0.000000 BFGS: 359 15:58:51 -380.042694 0.000000 BFGS: 360 15:58:51 -380.042694 0.000000 BFGS: 361 15:58:52 -380.042694 0.000000 BFGS: 362 15:58:52 -380.042694 0.000000 BFGS: 363 15:58:53 -380.042694 0.000000 BFGS: 364 15:58:53 -380.042694 0.000000 Minimization converged after 364 steps. Maximum force component: 1.0756458090118577e-08 eV/Angstrom Maximum stress component: 1.8471765163647276e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[4.13242478e-01 8.74267910e-33 8.17073479e-01] [1.04407561e-01 0.00000000e+00 1.13129175e-01] [9.07609106e-01 5.00000000e-01 8.17367490e-01] [5.98774188e-01 5.00000000e-01 1.13423186e-01] [3.44444228e-01 2.58524547e-01 1.43062004e-01] [3.44444228e-01 7.41475453e-01 1.43062004e-01] [6.67572438e-01 7.58524547e-01 7.87434661e-01] [6.67572438e-01 2.41475453e-01 7.87434661e-01] [6.57163952e-02 4.61419175e-33 6.31533949e-01] [6.51857983e-01 0.00000000e+00 2.65820572e-01] [9.46300271e-01 5.00000000e-01 2.98962716e-01] [3.60158684e-01 5.00000000e-01 6.64676093e-01]] cellpar = Cell([[3.3046286808814243, 3.2911746929303654e-18, -2.5620434497690323], [4.068004621866274e-17, 3.1721845085118425, 1.619332972327795e-17], [2.9249032699861885, -3.063082993092383e-18, 1.563345928779807]]) forces = [[-4.07551142e-09 -1.53003121e-28 6.55795398e-10] [ 5.49604688e-09 -5.73744481e-27 2.92591050e-09] [-4.59479555e-09 3.14318397e-27 -1.38617916e-09] [-1.98172151e-09 -8.08103267e-27 5.45157103e-09] [ 4.51530482e-10 5.18192689e-09 9.35164448e-10] [ 4.51530482e-10 -5.18192689e-09 9.35164448e-10] [-9.99923363e-10 -2.18418145e-10 -1.02543711e-10] [-9.99923363e-10 2.18418145e-10 -1.02543711e-10] [-6.57432468e-09 8.48321320e-27 -4.53854131e-09] [ 1.80056897e-09 -1.00501391e-27 3.97870484e-10] [ 5.26555677e-09 1.56552890e-26 -1.07564581e-08] [ 5.76094401e-09 -9.94162691e-27 5.58477092e-09]] stress = [ 1.02338751e-10 -1.84717652e-10 1.45155794e-11 1.56611245e-28 -1.77381441e-10 3.22098502e-26] energy per atom = -31.670224498057223 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mP12_6_2a2b2c_2a2b, while relaxed is A2B_mP12_11_2ef_2e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.