element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_54_abcd_f Parameter names: ['a', 'b/a', 'c/a', 'y3', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.1307', '0.66198269', '1.3705948', '0.33541082', '0.83999636', '0.076103389', '0.77328691', '0.89786568'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.5 0. ] [0. 0.33541082 0.25 ] [0.25 0. 0.83999636] [0.07610339 0.77328691 0.89786568]] spacegroup = 54 cell = [[7.1307, 0, 0], [0, 4.7204, 0], [0, 0, 9.7733]] ========================================= Step Time Energy fmax BFGS: 0 13:34:52 -108.632112 56.026808 BFGS: 1 13:34:52 -127.026832 30.966699 BFGS: 2 13:34:52 -139.828000 26.419956 BFGS: 3 13:34:52 -150.115900 18.057487 BFGS: 4 13:34:52 -155.032931 14.258215 BFGS: 5 13:34:52 -158.924132 10.753822 BFGS: 6 13:34:52 -161.537760 8.424331 BFGS: 7 13:34:52 -163.716975 6.390618 BFGS: 8 13:34:52 -165.549115 4.598572 BFGS: 9 13:34:52 -167.167958 3.161302 BFGS: 10 13:34:52 -168.288387 3.891389 BFGS: 11 13:34:52 -169.160992 4.517723 BFGS: 12 13:34:52 -169.925220 5.021604 BFGS: 13 13:34:52 -170.637827 5.422576 BFGS: 14 13:34:52 -171.328387 5.769924 BFGS: 15 13:34:52 -172.006593 6.082626 BFGS: 16 13:34:52 -172.680286 6.370927 BFGS: 17 13:34:52 -173.352754 6.643224 BFGS: 18 13:34:52 -174.025099 6.904137 BFGS: 19 13:34:52 -174.698094 7.168242 BFGS: 20 13:34:52 -175.374486 7.415077 BFGS: 21 13:34:52 -176.054646 7.649283 BFGS: 22 13:34:52 -176.738836 7.866166 BFGS: 23 13:34:52 -177.426099 8.060233 BFGS: 24 13:34:52 -178.115095 8.226696 BFGS: 25 13:34:52 -178.803542 8.370535 BFGS: 26 13:34:52 -179.488741 8.479959 BFGS: 27 13:34:52 -180.166042 8.568834 BFGS: 28 13:34:52 -180.832626 8.632478 BFGS: 29 13:34:52 -181.467365 8.674264 BFGS: 30 13:34:52 -182.087504 8.710863 BFGS: 31 13:34:52 -182.700317 8.746452 BFGS: 32 13:34:52 -183.307777 8.781764 BFGS: 33 13:34:52 -183.911166 8.817105 BFGS: 34 13:34:52 -184.512069 8.852618 BFGS: 35 13:34:52 -185.114731 8.887795 BFGS: 36 13:34:53 -185.713297 8.928093 BFGS: 37 13:34:53 -186.314926 8.963154 BFGS: 38 13:34:53 -186.915173 8.999036 BFGS: 39 13:34:53 -187.518356 9.034729 BFGS: 40 13:34:53 -188.123507 9.070686 BFGS: 41 13:34:53 -188.732468 9.106437 BFGS: 42 13:34:53 -189.345343 9.142214 BFGS: 43 13:34:53 -189.963474 9.177986 BFGS: 44 13:34:53 -190.588013 9.252712 BFGS: 45 13:34:53 -191.217338 9.330124 BFGS: 46 13:34:53 -191.854665 9.410010 BFGS: 47 13:34:53 -192.498780 9.494340 BFGS: 48 13:34:53 -193.153042 9.595741 BFGS: 49 13:34:53 -193.813605 9.679379 BFGS: 50 13:34:53 -194.486361 9.766799 BFGS: 51 13:34:53 -195.165883 9.854620 BFGS: 52 13:34:53 -195.858282 9.951838 BFGS: 53 13:34:53 -196.560324 10.045004 BFGS: 54 13:34:53 -197.274053 10.139236 BFGS: 55 13:34:53 -197.997238 10.234261 BFGS: 56 13:34:53 -198.733415 10.331904 BFGS: 57 13:34:54 -199.480251 10.435467 BFGS: 58 13:34:54 -200.241915 10.536208 BFGS: 59 13:34:54 -201.012570 10.636947 BFGS: 60 13:34:54 -201.798122 10.746424 BFGS: 61 13:34:54 -202.593755 10.849896 BFGS: 62 13:34:54 -203.403669 10.956844 BFGS: 63 13:34:54 -204.223618 11.062961 BFGS: 64 13:34:54 -205.061436 11.172074 BFGS: 65 13:34:54 -205.905373 11.279649 BFGS: 66 13:34:54 -206.768846 11.391540 BFGS: 67 13:34:54 -207.634331 11.500077 BFGS: 68 13:34:54 -208.522229 11.615650 BFGS: 69 13:34:54 -209.409213 11.727320 BFGS: 70 13:34:54 -210.321784 11.850281 BFGS: 71 13:34:54 -211.230174 11.966998 BFGS: 72 13:34:54 -212.167911 12.096947 BFGS: 73 13:34:54 -213.089345 12.203494 BFGS: 74 13:34:54 -214.043032 12.319548 BFGS: 75 13:34:54 -214.983504 12.435848 BFGS: 76 13:34:55 -215.935386 12.540152 BFGS: 77 13:34:55 -216.914320 12.655783 BFGS: 78 13:34:55 -217.879311 12.773517 BFGS: 79 13:34:55 -218.808378 12.855415 BFGS: 80 13:34:55 -219.677993 12.911379 BFGS: 81 13:34:55 -220.712649 13.036030 BFGS: 82 13:34:55 -221.727707 13.154831 BFGS: 83 13:34:55 -222.763730 13.281795 BFGS: 84 13:34:55 -223.809054 13.417026 BFGS: 85 13:34:55 -224.865584 13.555424 BFGS: 86 13:34:55 -225.937129 13.692052 BFGS: 87 13:34:55 -227.019489 13.836222 BFGS: 88 13:34:55 -228.114101 13.978129 BFGS: 89 13:34:55 -229.220606 14.122908 BFGS: 90 13:34:55 -230.340964 14.280746 BFGS: 91 13:34:55 -231.472076 14.429704 BFGS: 92 13:34:55 -232.619003 14.581904 BFGS: 93 13:34:55 -233.779075 14.735847 BFGS: 94 13:34:55 -234.954199 14.892625 BFGS: 95 13:34:55 -236.143831 15.051659 BFGS: 96 13:34:55 -237.349025 15.213022 BFGS: 97 13:34:55 -238.570401 15.385455 BFGS: 98 13:34:55 -239.806420 15.549993 BFGS: 99 13:34:55 -241.060999 15.717235 BFGS: 100 13:34:55 -242.331978 15.886431 BFGS: 101 13:34:55 -243.623091 16.056964 BFGS: 102 13:34:55 -244.931302 16.227798 BFGS: 103 13:34:55 -246.259581 16.399869 BFGS: 104 13:34:55 -247.604622 16.571558 BFGS: 105 13:34:56 -248.969876 16.743502 BFGS: 106 13:34:56 -250.352571 16.916454 BFGS: 107 13:34:56 -251.755269 17.087262 BFGS: 108 13:34:56 -253.178328 17.255111 BFGS: 109 13:34:56 -254.618874 17.427534 BFGS: 110 13:34:56 -256.075005 17.587441 BFGS: 111 13:34:56 -257.552319 17.748506 BFGS: 112 13:34:56 -259.042229 17.898442 BFGS: 113 13:34:56 -260.553855 18.058183 BFGS: 114 13:34:56 -262.068455 18.202050 BFGS: 115 13:34:56 -263.607144 18.330110 BFGS: 116 13:34:56 -265.147484 18.447693 BFGS: 117 13:34:56 -266.720273 18.557929 BFGS: 118 13:34:56 -268.261390 18.648980 BFGS: 119 13:34:56 -269.890498 18.741379 BFGS: 120 13:34:56 -271.794994 18.868403 BFGS: 121 13:34:56 -273.326581 18.910204 BFGS: 122 13:34:56 -274.862455 18.929660 BFGS: 123 13:34:56 -276.386365 18.929888 BFGS: 124 13:34:56 -277.889203 18.909206 BFGS: 125 13:34:56 -279.365925 18.867533 BFGS: 126 13:34:56 -280.814727 18.810599 BFGS: 127 13:34:56 -282.237249 18.734861 BFGS: 128 13:34:56 -283.632485 18.637760 BFGS: 129 13:34:56 -285.002688 18.525334 BFGS: 130 13:34:56 -286.350530 18.399220 BFGS: 131 13:34:56 -287.678834 18.260907 BFGS: 132 13:34:56 -288.990385 18.111712 BFGS: 133 13:34:56 -290.287823 17.952787 BFGS: 134 13:34:56 -291.573591 17.785130 BFGS: 135 13:34:56 -292.850220 17.618109 BFGS: 136 13:34:56 -294.128858 17.452230 BFGS: 137 13:34:56 -295.392963 17.278767 BFGS: 138 13:34:57 -296.656915 17.093341 BFGS: 139 13:34:57 -297.915121 16.893347 BFGS: 140 13:34:57 -299.174114 16.702655 BFGS: 141 13:34:57 -300.434157 16.492065 BFGS: 142 13:34:57 -301.695868 16.277349 BFGS: 143 13:34:57 -302.959380 16.060529 BFGS: 144 13:34:57 -304.227044 15.840148 BFGS: 145 13:34:57 -305.500808 15.614535 BFGS: 146 13:34:57 -306.775845 15.385396 BFGS: 147 13:34:57 -308.054729 15.152841 BFGS: 148 13:34:57 -309.337918 14.916935 BFGS: 149 13:34:57 -310.625574 14.677678 BFGS: 150 13:34:57 -311.918223 14.443107 BFGS: 151 13:34:57 -313.216935 14.200751 BFGS: 152 13:34:57 -314.520475 13.954820 BFGS: 153 13:34:57 -315.822404 13.705066 BFGS: 154 13:34:57 -317.127663 13.457643 BFGS: 155 13:34:57 -318.436314 13.205586 BFGS: 156 13:34:57 -319.745512 12.948314 BFGS: 157 13:34:57 -321.052531 12.689695 BFGS: 158 13:34:57 -322.358895 13.160348 BFGS: 159 13:34:57 -323.667350 13.780558 BFGS: 160 13:34:57 -324.969444 14.391556 BFGS: 161 13:34:57 -326.270261 14.998790 BFGS: 162 13:34:57 -327.572221 15.604006 BFGS: 163 13:34:57 -328.869618 16.194851 BFGS: 164 13:34:57 -330.160949 16.767121 BFGS: 165 13:34:57 -331.454456 17.335207 BFGS: 166 13:34:57 -332.743659 17.880837 BFGS: 167 13:34:57 -334.035352 18.419281 BFGS: 168 13:34:57 -335.322095 18.937196 BFGS: 169 13:34:58 -336.611382 19.443831 BFGS: 170 13:34:58 -337.899107 19.930787 BFGS: 171 13:34:58 -339.188281 20.402761 BFGS: 172 13:34:58 -340.483081 20.862475 BFGS: 173 13:34:58 -341.771477 21.298211 BFGS: 174 13:34:58 -343.076263 21.736497 BFGS: 175 13:34:58 -344.373362 22.139409 BFGS: 176 13:34:58 -345.696702 22.560273 BFGS: 177 13:34:58 -347.000464 22.922457 BFGS: 178 13:34:58 -348.274133 23.317214 BFGS: 179 13:34:58 -349.500495 23.600613 BFGS: 180 13:34:58 -350.686184 23.976978 BFGS: 181 13:34:58 -351.830313 24.204625 BFGS: 182 13:34:58 -352.935853 24.518683 BFGS: 183 13:34:58 -354.002254 24.731552 BFGS: 184 13:34:58 -355.033685 24.980782 BFGS: 185 13:34:58 -356.029229 25.171548 BFGS: 186 13:34:58 -356.992618 25.374593 BFGS: 187 13:34:58 -357.924359 25.542055 BFGS: 188 13:34:58 -358.827502 25.707828 BFGS: 189 13:34:58 -359.703024 25.851555 BFGS: 190 13:34:58 -360.554003 25.991081 BFGS: 191 13:34:58 -361.380788 26.115235 BFGS: 192 13:34:58 -362.185857 26.237257 BFGS: 193 13:34:58 -362.971736 26.346667 BFGS: 194 13:34:58 -363.741254 26.457661 BFGS: 195 13:34:58 -364.495088 26.557131 BFGS: 196 13:34:58 -365.236801 26.663006 BFGS: 197 13:34:59 -365.967727 26.757598 BFGS: 198 13:34:59 -366.690455 26.863927 BFGS: 199 13:34:59 -367.406667 26.956271 BFGS: 200 13:34:59 -368.121002 27.070351 BFGS: 201 13:34:59 -368.831813 27.165457 BFGS: 202 13:34:59 -369.542066 27.270376 BFGS: 203 13:34:59 -370.252001 27.375140 BFGS: 204 13:34:59 -370.962849 27.487633 BFGS: 205 13:34:59 -371.675736 27.600911 BFGS: 206 13:34:59 -372.391636 27.716716 BFGS: 207 13:34:59 -373.112167 27.839700 BFGS: 208 13:34:59 -373.838553 27.966349 BFGS: 209 13:34:59 -374.573336 28.099693 BFGS: 210 13:34:59 -375.317256 28.238336 BFGS: 211 13:34:59 -376.072611 28.380135 BFGS: 212 13:34:59 -376.842396 28.526641 BFGS: 213 13:34:59 -377.628429 28.683257 BFGS: 214 13:34:59 -378.433699 28.844249 BFGS: 215 13:34:59 -379.260820 29.016642 BFGS: 216 13:34:59 -380.112809 29.192805 BFGS: 217 13:34:59 -380.993875 29.380648 BFGS: 218 13:34:59 -381.905546 29.575146 BFGS: 219 13:34:59 -382.851736 29.775213 BFGS: 220 13:34:59 -383.836258 29.983613 BFGS: 221 13:34:59 -384.863991 30.202493 BFGS: 222 13:35:00 -385.938561 30.417654 BFGS: 223 13:35:00 -387.064812 30.641846 BFGS: 224 13:35:00 -388.247488 30.873394 BFGS: 225 13:35:00 -389.491534 31.112421 BFGS: 226 13:35:00 -390.801836 31.353945 BFGS: 227 13:35:00 -392.184115 31.601553 BFGS: 228 13:35:00 -393.643790 31.847794 BFGS: 229 13:35:00 -395.189926 32.104454 BFGS: 230 13:35:00 -396.823791 32.355945 BFGS: 231 13:35:00 -398.553552 32.611400 BFGS: 232 13:35:00 -400.382017 32.859213 BFGS: 233 13:35:00 -402.316936 33.114853 BFGS: 234 13:35:00 -404.357620 33.362733 BFGS: 235 13:35:00 -406.511133 33.618871 BFGS: 236 13:35:00 -408.774123 33.868176 BFGS: 237 13:35:00 -411.148356 34.122052 BFGS: 238 13:35:00 -413.624018 34.376629 BFGS: 239 13:35:00 -416.194436 34.632853 BFGS: 240 13:35:00 -418.850870 34.898531 BFGS: 241 13:35:00 -421.578558 35.172701 BFGS: 242 13:35:00 -424.352451 35.447499 BFGS: 243 13:35:00 -427.154761 35.728134 BFGS: 244 13:35:00 -429.951450 35.996602 BFGS: 245 13:35:00 -432.725178 36.257911 BFGS: 246 13:35:00 -435.439474 36.487609 BFGS: 247 13:35:01 -438.082031 36.686249 BFGS: 248 13:35:01 -440.621008 36.821867 BFGS: 249 13:35:01 -443.075514 36.926682 BFGS: 250 13:35:01 -445.439016 36.974787 BFGS: 251 13:35:01 -447.767679 37.038233 BFGS: 252 13:35:01 -450.023267 37.039425 BFGS: 253 13:35:01 -452.377597 37.274298 BFGS: 254 13:35:01 -454.680989 37.383516 BFGS: 255 13:35:01 -456.804222 37.309409 BFGS: 256 13:35:01 -458.784686 37.086473 BFGS: 257 13:35:01 -461.054960 37.214839 BFGS: 258 13:35:01 -463.128762 37.158261 BFGS: 259 13:35:01 -465.116357 37.028103 BFGS: 260 13:35:01 -467.547995 37.350622 BFGS: 261 13:35:01 -469.820224 37.523301 BFGS: 262 13:35:01 -472.105389 37.729690 BFGS: 263 13:35:01 -474.399196 37.965100 BFGS: 264 13:35:01 -476.702183 38.234195 BFGS: 265 13:35:01 -479.016788 38.541267 BFGS: 266 13:35:01 -481.338071 38.891137 BFGS: 267 13:35:01 -483.676175 39.300907 BFGS: 268 13:35:01 -486.026358 39.786173 BFGS: 269 13:35:01 -488.391614 40.375107 BFGS: 270 13:35:02 -490.768000 41.098878 BFGS: 271 13:35:02 -493.149893 41.986350 BFGS: 272 13:35:02 -495.536313 43.015589 BFGS: 273 13:35:02 -497.903887 44.067015 BFGS: 274 13:35:02 -500.226938 45.029645 BFGS: 275 13:35:02 -502.487728 45.822419 BFGS: 276 13:35:02 -504.689629 46.440406 BFGS: 277 13:35:02 -506.828742 46.863608 BFGS: 278 13:35:02 -508.920360 47.101319 BFGS: 279 13:35:02 -510.962409 47.147817 BFGS: 280 13:35:02 -512.971134 47.016915 BFGS: 281 13:35:02 -514.930944 46.688741 BFGS: 282 13:35:02 -516.876054 46.189380 BFGS: 283 13:35:02 -518.773913 45.495095 BFGS: 284 13:35:02 -520.679013 44.649951 BFGS: 285 13:35:02 -522.521249 43.609792 BFGS: 286 13:35:02 -524.417118 42.443349 BFGS: 287 13:35:02 -526.202892 41.109035 BFGS: 288 13:35:02 -528.124901 39.666878 BFGS: 289 13:35:02 -529.861952 38.137824 BFGS: 290 13:35:02 -531.800159 36.484828 BFGS: 291 13:35:03 -533.578100 34.849536 BFGS: 292 13:35:03 -535.522196 33.124271 BFGS: 293 13:35:03 -537.437301 31.480340 BFGS: 294 13:35:03 -539.485057 29.864870 BFGS: 295 13:35:03 -541.592856 28.394154 BFGS: 296 13:35:03 -543.837245 27.050812 BFGS: 297 13:35:03 -546.189002 25.881656 BFGS: 298 13:35:03 -548.658377 25.759620 BFGS: 299 13:35:03 -551.121600 26.003997 BFGS: 300 13:35:03 -553.451671 26.100866 BFGS: 301 13:35:03 -555.552146 26.064945 BFGS: 302 13:35:03 -557.491974 25.965716 BFGS: 303 13:35:03 -559.326331 25.807402 BFGS: 304 13:35:03 -561.089922 25.606396 BFGS: 305 13:35:03 -562.799919 25.361532 BFGS: 306 13:35:03 -564.479232 25.085480 BFGS: 307 13:35:03 -566.137139 24.763007 BFGS: 308 13:35:03 -567.788653 24.407619 BFGS: 309 13:35:03 -569.438891 24.012524 BFGS: 310 13:35:04 -571.096429 23.573850 BFGS: 311 13:35:04 -572.765434 23.090724 BFGS: 312 13:35:04 -574.451008 22.554624 BFGS: 313 13:35:04 -576.155323 21.964510 BFGS: 314 13:35:04 -577.878513 21.303416 BFGS: 315 13:35:04 -579.622888 20.566778 BFGS: 316 13:35:04 -581.387703 19.739788 BFGS: 317 13:35:04 -583.161589 18.808147 BFGS: 318 13:35:04 -584.956284 17.752133 BFGS: 319 13:35:04 -586.767328 16.961782 BFGS: 320 13:35:04 -588.596397 16.516483 BFGS: 321 13:35:04 -590.448176 16.005319 BFGS: 322 13:35:04 -592.296923 15.392660 BFGS: 323 13:35:04 -594.078863 14.641828 BFGS: 324 13:35:04 -595.825839 13.671012 BFGS: 325 13:35:04 -597.584064 12.392722 BFGS: 326 13:35:04 -599.432043 10.682377 BFGS: 327 13:35:04 -601.262368 8.607596 BFGS: 328 13:35:04 -602.545705 7.675636 BFGS: 329 13:35:05 -603.441080 9.334797 BFGS: 330 13:35:05 -604.190463 10.745521 BFGS: 331 13:35:05 -604.649928 11.099210 BFGS: 332 13:35:05 -605.022720 10.476291 BFGS: 333 13:35:05 -605.403730 9.083074 BFGS: 334 13:35:05 -605.640144 7.716317 BFGS: 335 13:35:05 -605.781194 6.577106 BFGS: 336 13:35:05 -605.865859 6.112539 BFGS: 337 13:35:05 -605.975811 5.755949 BFGS: 338 13:35:05 -606.062673 5.565312 BFGS: 339 13:35:05 -606.162685 5.639321 BFGS: 340 13:35:05 -606.261027 6.101581 BFGS: 341 13:35:05 -606.363370 5.533784 BFGS: 342 13:35:05 -606.423751 4.229249 BFGS: 343 13:35:05 -606.447920 3.675384 BFGS: 344 13:35:05 -606.455955 3.780863 BFGS: 345 13:35:05 -606.459328 3.830195 BFGS: 346 13:35:05 -606.460237 3.820244 BFGS: 347 13:35:05 -606.461287 3.786640 BFGS: 348 13:35:05 -606.462036 3.766194 BFGS: 349 13:35:06 -606.465420 3.699940 BFGS: 350 13:35:06 -606.472589 3.603761 BFGS: 351 13:35:06 -606.492506 3.413251 BFGS: 352 13:35:06 -606.540957 3.578877 BFGS: 353 13:35:06 -606.647294 4.495260 BFGS: 354 13:35:06 -606.772937 4.889682 BFGS: 355 13:35:06 -606.917976 4.919836 BFGS: 356 13:35:06 -607.075747 4.666781 BFGS: 357 13:35:06 -607.236953 4.174094 BFGS: 358 13:35:06 -607.389877 3.463781 BFGS: 359 13:35:06 -607.520230 2.545243 BFGS: 360 13:35:06 -607.611364 1.409614 BFGS: 361 13:35:06 -607.643602 0.195089 BFGS: 362 13:35:06 -607.644017 0.058977 BFGS: 363 13:35:06 -607.644101 0.014293 BFGS: 364 13:35:06 -607.644110 0.004469 BFGS: 365 13:35:06 -607.644111 0.001688 BFGS: 366 13:35:06 -607.644111 0.000297 BFGS: 367 13:35:06 -607.644111 0.000030 BFGS: 368 13:35:07 -607.644111 0.000006 BFGS: 369 13:35:07 -607.644111 0.000001 BFGS: 370 13:35:07 -607.644111 0.000000 BFGS: 371 13:35:07 -607.644111 0.000000 BFGS: 372 13:35:07 -607.644111 0.000000 BFGS: 373 13:35:07 -607.644111 0.000000 Minimization converged after 373 steps. Maximum force component: 2.541677399336929e-09 eV/Angstrom Maximum stress component: 1.008836840291757e-10 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 1.00340822e-50 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 1.00340822e-50 5.00000000e-01] [1.11732128e-50 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [1.11732128e-50 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 4.76046329e-12 2.50000000e-01] [5.00000000e-01 1.00000000e+00 2.50000000e-01] [1.24213606e-32 1.00000000e+00 7.50000000e-01] [5.00000000e-01 4.76054199e-12 7.50000000e-01] [2.50000000e-01 3.79701219e-34 6.16914939e-01] [7.50000000e-01 0.00000000e+00 8.83085061e-01] [7.50000000e-01 0.00000000e+00 3.83085061e-01] [2.50000000e-01 0.00000000e+00 1.16914939e-01] [2.50000000e-01 7.38607592e-01 8.57752365e-01] [2.50000000e-01 2.61392408e-01 8.57752365e-01] [7.50000000e-01 7.38607592e-01 6.42247635e-01] [7.50000000e-01 2.61392408e-01 6.42247635e-01] [7.50000000e-01 2.61392408e-01 1.42247635e-01] [7.50000000e-01 7.38607592e-01 1.42247635e-01] [2.50000000e-01 2.61392408e-01 3.57752365e-01] [2.50000000e-01 7.38607592e-01 3.57752365e-01]] cellpar = Cell([[4.425418888442421, -3.9597494012843317e-35, 0.0], [-1.2819331945756416e-35, 4.52826665569972, 0.0], [0.0, 0.0, 5.000412994201897]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.19538154e-45 -2.54167740e-09 0.00000000e+00] [-7.19538154e-45 2.54167740e-09 0.00000000e+00] [ 4.18924794e-29 2.54167740e-09 1.97231516e-29] [ 7.19538154e-45 -2.54167740e-09 7.88926064e-30] [ 8.72759988e-30 -7.80922874e-65 -2.19912225e-09] [ 0.00000000e+00 0.00000000e+00 2.19912225e-09] [ 0.00000000e+00 0.00000000e+00 2.19912225e-09] [-4.01469594e-29 3.59224522e-64 -2.19912225e-09] [-1.94700356e-10 -2.32632477e-09 1.27430935e-09] [ 1.94700356e-10 2.32632477e-09 1.27430935e-09] [ 1.94700356e-10 -2.32632477e-09 -1.27430935e-09] [-1.94700356e-10 2.32632477e-09 -1.27430935e-09] [ 1.94700356e-10 2.32632477e-09 -1.27430935e-09] [-1.94700356e-10 -2.32632477e-09 -1.27430935e-09] [-1.94700356e-10 2.32632477e-09 1.27430935e-09] [ 1.94700356e-10 -2.32632477e-09 1.27430935e-09]] stress = [1.00883684e-10 2.39507634e-11 1.30486758e-11 0.00000000e+00 0.00000000e+00 7.87306888e-32] energy per atom = -25.31850460639768 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oP24_54_abcd_f, while relaxed is A2B_oP12_51_abce_k. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.