element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP12_13_abce_g Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.6809', '1.0008118', '2.0882309', '128.4621', '0.82999829', '0.84805255', '0.27391566', '0.55606765'] 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. ] [0.5 0.5 0. ] [0. 0.5 0. ] [0. 0.82999829 0.25 ] [0.84805255 0.27391566 0.55606765]] spacegroup = 13 cell = [[4.6809, 0, 0], [0, 4.6847, 0], [-6.0798945259744, 0, 7.6538616131353]] ========================================= Step Time Energy fmax BFGS: 0 02:56:06 -50.960090 63.3796 BFGS: 1 02:56:06 -61.252409 32.3109 BFGS: 2 02:56:06 -67.774995 27.9960 BFGS: 3 02:56:06 -73.039872 17.4839 BFGS: 4 02:56:06 -75.348114 12.7642 BFGS: 5 02:56:06 -76.982652 7.9916 BFGS: 6 02:56:06 -77.885886 5.1251 BFGS: 7 02:56:06 -78.424785 3.2471 BFGS: 8 02:56:06 -78.705724 2.3788 BFGS: 9 02:56:06 -78.896681 2.2825 BFGS: 10 02:56:06 -79.073439 2.5673 BFGS: 11 02:56:07 -79.260962 2.8298 BFGS: 12 02:56:07 -79.452958 3.0762 BFGS: 13 02:56:07 -79.650696 3.3115 BFGS: 14 02:56:07 -79.854387 3.5412 BFGS: 15 02:56:07 -80.063518 3.7670 BFGS: 16 02:56:07 -80.277425 3.9898 BFGS: 17 02:56:07 -80.495966 4.2183 BFGS: 18 02:56:07 -80.717902 4.4509 BFGS: 19 02:56:07 -80.942297 4.6677 BFGS: 20 02:56:07 -81.169038 4.8816 BFGS: 21 02:56:07 -81.397830 5.0916 BFGS: 22 02:56:07 -81.628599 5.2983 BFGS: 23 02:56:07 -81.860866 5.4977 BFGS: 24 02:56:07 -82.094521 5.6956 BFGS: 25 02:56:07 -82.328933 5.9317 BFGS: 26 02:56:07 -82.563655 6.3043 BFGS: 27 02:56:07 -82.798403 6.6601 BFGS: 28 02:56:07 -83.032030 7.0013 BFGS: 29 02:56:07 -83.264180 7.3171 BFGS: 30 02:56:07 -83.494021 7.5998 BFGS: 31 02:56:07 -83.720686 7.8572 BFGS: 32 02:56:07 -83.943254 8.0934 BFGS: 33 02:56:07 -84.161062 8.3006 BFGS: 34 02:56:07 -84.373863 8.4725 BFGS: 35 02:56:07 -84.581411 8.6203 BFGS: 36 02:56:07 -84.784290 8.7387 BFGS: 37 02:56:07 -84.983425 8.8289 BFGS: 38 02:56:07 -85.181421 8.8925 BFGS: 39 02:56:07 -85.379272 8.9320 BFGS: 40 02:56:07 -85.579728 8.9494 BFGS: 41 02:56:07 -85.784828 8.9476 BFGS: 42 02:56:07 -85.996366 8.9232 BFGS: 43 02:56:07 -86.215538 8.8790 BFGS: 44 02:56:07 -86.441269 8.8343 BFGS: 45 02:56:07 -86.674440 8.7803 BFGS: 46 02:56:07 -86.914277 8.7155 BFGS: 47 02:56:07 -87.159732 8.6486 BFGS: 48 02:56:07 -87.409544 8.5777 BFGS: 49 02:56:07 -87.663425 8.5043 BFGS: 50 02:56:07 -87.919152 8.4297 BFGS: 51 02:56:07 -88.175509 8.3547 BFGS: 52 02:56:07 -88.432344 8.2801 BFGS: 53 02:56:07 -88.688997 8.2066 BFGS: 54 02:56:07 -88.943523 8.1256 BFGS: 55 02:56:08 -89.196903 8.0558 BFGS: 56 02:56:08 -89.447835 7.9872 BFGS: 57 02:56:08 -89.697346 7.9173 BFGS: 58 02:56:08 -89.946627 7.8478 BFGS: 59 02:56:08 -90.194885 7.7780 BFGS: 60 02:56:08 -90.443365 7.7075 BFGS: 61 02:56:08 -90.691928 7.6351 BFGS: 62 02:56:08 -90.941915 7.5555 BFGS: 63 02:56:08 -91.195156 7.4754 BFGS: 64 02:56:08 -91.451315 7.4047 BFGS: 65 02:56:08 -91.710589 7.3253 BFGS: 66 02:56:08 -91.972735 7.2442 BFGS: 67 02:56:08 -92.239097 7.1615 BFGS: 68 02:56:08 -92.509165 7.0741 BFGS: 69 02:56:08 -92.783639 6.9879 BFGS: 70 02:56:08 -93.060326 7.2461 BFGS: 71 02:56:08 -93.340783 7.7254 BFGS: 72 02:56:08 -93.626359 8.2237 BFGS: 73 02:56:08 -93.915184 8.7381 BFGS: 74 02:56:08 -94.207333 9.2715 BFGS: 75 02:56:08 -94.504972 9.8231 BFGS: 76 02:56:08 -94.805253 10.4026 BFGS: 77 02:56:08 -95.109015 11.0022 BFGS: 78 02:56:08 -95.414733 11.6250 BFGS: 79 02:56:08 -95.722402 12.2691 BFGS: 80 02:56:08 -96.031322 12.9383 BFGS: 81 02:56:08 -96.343507 13.6264 BFGS: 82 02:56:08 -96.655654 14.3432 BFGS: 83 02:56:08 -96.969164 15.0805 BFGS: 84 02:56:08 -97.283116 15.8386 BFGS: 85 02:56:08 -97.597590 16.6147 BFGS: 86 02:56:08 -97.911449 17.4099 BFGS: 87 02:56:08 -98.224787 18.2250 BFGS: 88 02:56:09 -98.538187 19.0627 BFGS: 89 02:56:09 -98.849006 19.9056 BFGS: 90 02:56:09 -99.155716 20.7626 BFGS: 91 02:56:09 -99.460824 21.6441 BFGS: 92 02:56:09 -99.765526 22.5475 BFGS: 93 02:56:09 -100.070746 23.4694 BFGS: 94 02:56:09 -100.378815 24.3966 BFGS: 95 02:56:09 -100.688352 25.3351 BFGS: 96 02:56:09 -101.000119 26.2683 BFGS: 97 02:56:09 -101.316561 27.1969 BFGS: 98 02:56:09 -101.633693 28.1186 BFGS: 99 02:56:09 -101.954850 29.0291 BFGS: 100 02:56:09 -102.280503 29.9080 BFGS: 101 02:56:09 -102.609242 30.7896 BFGS: 102 02:56:09 -102.942051 31.6338 BFGS: 103 02:56:09 -103.281090 32.4757 BFGS: 104 02:56:09 -103.624504 33.2940 BFGS: 105 02:56:09 -103.976550 34.1035 BFGS: 106 02:56:09 -104.334832 34.8975 BFGS: 107 02:56:09 -104.701687 35.6907 BFGS: 108 02:56:09 -105.074065 36.4807 BFGS: 109 02:56:09 -105.455651 37.2699 BFGS: 110 02:56:09 -105.841919 38.0738 BFGS: 111 02:56:09 -106.235777 38.8880 BFGS: 112 02:56:09 -106.637505 39.6994 BFGS: 113 02:56:10 -107.047934 40.5136 BFGS: 114 02:56:10 -107.465648 41.3425 BFGS: 115 02:56:10 -107.886848 42.1982 BFGS: 116 02:56:10 -108.318057 43.0480 BFGS: 117 02:56:10 -108.756139 43.9147 BFGS: 118 02:56:10 -109.195964 44.8162 BFGS: 119 02:56:10 -109.650229 45.6937 BFGS: 120 02:56:10 -110.107847 46.6060 BFGS: 121 02:56:10 -110.575232 47.5261 BFGS: 122 02:56:10 -111.051171 48.4477 BFGS: 123 02:56:10 -111.532535 49.4100 BFGS: 124 02:56:10 -112.027226 50.3470 BFGS: 125 02:56:10 -112.529528 51.3231 BFGS: 126 02:56:10 -113.038807 52.3045 BFGS: 127 02:56:10 -113.559574 53.3020 BFGS: 128 02:56:10 -114.091100 54.2849 BFGS: 129 02:56:10 -114.637350 55.2722 BFGS: 130 02:56:10 -115.190416 56.2497 BFGS: 131 02:56:10 -115.767611 57.1939 BFGS: 132 02:56:11 -116.345308 58.1497 BFGS: 133 02:56:11 -116.965573 58.9461 BFGS: 134 02:56:11 -117.577005 59.8303 BFGS: 135 02:56:11 -118.248894 60.4284 BFGS: 136 02:56:11 -118.913786 61.1138 BFGS: 137 02:56:11 -119.648468 61.4513 BFGS: 138 02:56:11 -120.380973 62.1250 BFGS: 139 02:56:11 -121.193419 63.8334 BFGS: 140 02:56:11 -122.010788 65.2788 BFGS: 141 02:56:11 -122.929585 66.7374 BFGS: 142 02:56:11 -123.810612 67.9264 BFGS: 143 02:56:11 -124.807687 69.0341 BFGS: 144 02:56:11 -125.747075 69.9713 BFGS: 145 02:56:11 -126.784409 70.7295 BFGS: 146 02:56:11 -127.773147 71.4421 BFGS: 147 02:56:12 -128.817733 71.9704 BFGS: 148 02:56:12 -129.841686 72.4930 BFGS: 149 02:56:12 -130.888252 72.8760 BFGS: 150 02:56:12 -131.928569 73.2428 BFGS: 151 02:56:12 -132.973030 73.5301 BFGS: 152 02:56:12 -134.019371 73.7946 BFGS: 153 02:56:12 -135.068346 73.9933 BFGS: 154 02:56:12 -136.120750 74.1665 BFGS: 155 02:56:12 -137.176960 74.2935 BFGS: 156 02:56:12 -138.237395 74.3820 BFGS: 157 02:56:12 -139.300450 74.4265 BFGS: 158 02:56:12 -140.369122 74.4408 BFGS: 159 02:56:12 -141.441164 74.4116 BFGS: 160 02:56:13 -142.518428 74.3571 BFGS: 161 02:56:13 -143.598988 74.2615 BFGS: 162 02:56:13 -144.684632 74.1432 BFGS: 163 02:56:13 -145.773557 73.9864 BFGS: 164 02:56:13 -146.866419 73.8103 BFGS: 165 02:56:13 -147.962009 73.8318 BFGS: 166 02:56:13 -149.058609 74.7325 BFGS: 167 02:56:13 -150.156809 75.5785 BFGS: 168 02:56:13 -151.254707 76.3677 BFGS: 169 02:56:13 -152.353288 77.1074 BFGS: 170 02:56:13 -153.450313 77.7855 BFGS: 171 02:56:13 -154.545321 78.3945 BFGS: 172 02:56:14 -155.643138 78.9395 BFGS: 173 02:56:14 -156.751098 79.4183 BFGS: 174 02:56:14 -157.856230 79.8318 BFGS: 175 02:56:14 -158.957996 80.1490 BFGS: 176 02:56:14 -159.969610 80.4182 BFGS: 177 02:56:14 -161.076737 80.5502 BFGS: 178 02:56:14 -162.206845 80.5397 BFGS: 179 02:56:14 -163.343619 80.3775 BFGS: 180 02:56:14 -164.508348 80.0352 BFGS: 181 02:56:14 -165.748068 79.4760 BFGS: 182 02:56:15 -167.104567 78.7150 BFGS: 183 02:56:15 -168.560475 77.7661 BFGS: 184 02:56:15 -170.112923 76.6350 BFGS: 185 02:56:15 -171.755118 75.3488 BFGS: 186 02:56:15 -173.483016 73.9401 BFGS: 187 02:56:15 -175.291784 72.4055 BFGS: 188 02:56:15 -177.178058 70.7895 BFGS: 189 02:56:15 -179.140815 69.0921 BFGS: 190 02:56:15 -181.176766 67.3209 BFGS: 191 02:56:15 -183.283296 65.4904 BFGS: 192 02:56:15 -185.457606 63.6227 BFGS: 193 02:56:16 -187.697238 61.7121 BFGS: 194 02:56:16 -189.999190 60.8060 BFGS: 195 02:56:16 -192.363430 60.3632 BFGS: 196 02:56:16 -194.785403 59.9692 BFGS: 197 02:56:16 -197.261828 59.6409 BFGS: 198 02:56:16 -199.786114 59.3596 BFGS: 199 02:56:16 -202.351930 59.2205 BFGS: 200 02:56:16 -204.939617 59.1334 BFGS: 201 02:56:16 -207.536658 59.1890 BFGS: 202 02:56:17 -210.106721 59.3983 BFGS: 203 02:56:17 -212.996690 59.7425 BFGS: 204 02:56:17 -215.127966 60.1587 BFGS: 205 02:56:17 -217.216970 60.8185 BFGS: 206 02:56:17 -219.241637 61.6653 BFGS: 207 02:56:17 -221.279689 62.7444 BFGS: 208 02:56:17 -223.334871 64.0807 BFGS: 209 02:56:17 -225.443058 65.6672 BFGS: 210 02:56:18 -227.397682 67.2500 BFGS: 211 02:56:18 -229.121887 68.7298 BFGS: 212 02:56:18 -230.645358 69.8436 BFGS: 213 02:56:18 -232.005775 70.7574 BFGS: 214 02:56:18 -233.237046 71.4167 BFGS: 215 02:56:18 -234.370269 71.9071 BFGS: 216 02:56:18 -235.431538 72.2064 BFGS: 217 02:56:18 -236.443528 72.3926 BFGS: 218 02:56:19 -237.420639 72.5067 BFGS: 219 02:56:19 -238.373479 72.5193 BFGS: 220 02:56:19 -239.307768 72.5021 BFGS: 221 02:56:19 -240.231836 72.4177 BFGS: 222 02:56:19 -241.147640 72.3224 BFGS: 223 02:56:19 -242.056123 72.2191 BFGS: 224 02:56:19 -242.957070 72.0879 BFGS: 225 02:56:20 -243.852000 71.9581 BFGS: 226 02:56:20 -244.742183 71.8491 BFGS: 227 02:56:20 -245.627286 71.6935 BFGS: 228 02:56:20 -246.509383 71.5549 BFGS: 229 02:56:20 -247.390228 71.4360 BFGS: 230 02:56:20 -248.271315 71.2799 BFGS: 231 02:56:20 -249.159458 71.1557 BFGS: 232 02:56:20 -250.062748 71.0414 BFGS: 233 02:56:21 -250.986705 70.9397 BFGS: 234 02:56:21 -251.954476 70.8962 BFGS: 235 02:56:21 -252.974125 70.8347 BFGS: 236 02:56:21 -254.055596 70.8339 BFGS: 237 02:56:21 -255.215169 70.8354 BFGS: 238 02:56:21 -256.465670 70.9143 BFGS: 239 02:56:21 -257.814126 71.0301 BFGS: 240 02:56:22 -259.270708 71.1980 BFGS: 241 02:56:22 -260.838981 71.4163 BFGS: 242 02:56:22 -262.522833 71.6296 BFGS: 243 02:56:22 -264.324814 71.8794 BFGS: 244 02:56:22 -266.246487 72.1233 BFGS: 245 02:56:22 -268.282012 72.3605 BFGS: 246 02:56:23 -270.428233 72.6238 BFGS: 247 02:56:23 -272.668826 72.6945 BFGS: 248 02:56:23 -274.986358 72.7400 BFGS: 249 02:56:23 -277.370193 72.6210 BFGS: 250 02:56:23 -279.753424 72.4351 BFGS: 251 02:56:23 -282.083990 72.0509 BFGS: 252 02:56:23 -284.353519 71.5168 BFGS: 253 02:56:24 -286.551946 70.8310 BFGS: 254 02:56:24 -288.667464 69.9440 BFGS: 255 02:56:24 -290.692594 68.9038 BFGS: 256 02:56:24 -292.632395 67.7095 BFGS: 257 02:56:24 -294.493897 66.3832 BFGS: 258 02:56:24 -296.280965 64.8772 BFGS: 259 02:56:25 -297.998690 63.2045 BFGS: 260 02:56:25 -299.650706 61.3447 BFGS: 261 02:56:25 -301.237398 59.3399 BFGS: 262 02:56:25 -302.761715 57.2056 BFGS: 263 02:56:25 -304.221798 54.8563 BFGS: 264 02:56:25 -305.614620 52.3977 BFGS: 265 02:56:26 -306.941541 49.7975 BFGS: 266 02:56:26 -308.200972 47.0827 BFGS: 267 02:56:26 -309.390786 44.2863 BFGS: 268 02:56:26 -310.513466 41.4025 BFGS: 269 02:56:26 -311.566942 38.4740 BFGS: 270 02:56:27 -312.551842 35.5102 BFGS: 271 02:56:27 -313.466977 32.5196 BFGS: 272 02:56:27 -314.311912 29.5287 BFGS: 273 02:56:27 -315.088299 26.5575 BFGS: 274 02:56:27 -315.796560 23.6321 BFGS: 275 02:56:27 -316.438559 20.7792 BFGS: 276 02:56:28 -317.016625 18.9786 BFGS: 277 02:56:28 -317.534031 17.9591 BFGS: 278 02:56:28 -317.994772 16.9097 BFGS: 279 02:56:28 -318.404200 15.8344 BFGS: 280 02:56:28 -318.769149 14.7301 BFGS: 281 02:56:29 -319.098136 13.6090 BFGS: 282 02:56:29 -319.401033 12.4646 BFGS: 283 02:56:29 -319.688463 11.2870 BFGS: 284 02:56:29 -319.972629 10.9691 BFGS: 285 02:56:29 -320.266780 10.7864 BFGS: 286 02:56:30 -320.586139 10.5251 BFGS: 287 02:56:30 -320.948529 10.1931 BFGS: 288 02:56:30 -321.374098 9.7152 BFGS: 289 02:56:30 -321.870135 9.0593 BFGS: 290 02:56:30 -322.304602 8.2941 BFGS: 291 02:56:30 -322.696373 7.4820 BFGS: 292 02:56:31 -323.046465 6.6743 BFGS: 293 02:56:31 -323.349739 5.7421 BFGS: 294 02:56:31 -323.604612 5.4377 BFGS: 295 02:56:31 -323.810067 6.5964 BFGS: 296 02:56:31 -323.971230 7.5609 BFGS: 297 02:56:32 -324.094967 8.1708 BFGS: 298 02:56:32 -324.180631 7.6924 BFGS: 299 02:56:32 -324.246126 7.3531 BFGS: 300 02:56:32 -324.299813 7.6327 BFGS: 301 02:56:32 -324.357033 7.4913 BFGS: 302 02:56:33 -324.419556 7.0157 BFGS: 303 02:56:33 -324.489893 5.8029 BFGS: 304 02:56:33 -324.529810 5.1089 BFGS: 305 02:56:33 -324.568538 4.9935 BFGS: 306 02:56:33 -324.610768 5.2512 BFGS: 307 02:56:34 -324.695996 5.6281 BFGS: 308 02:56:34 -324.868322 6.8374 BFGS: 309 02:56:34 -325.129411 7.7525 BFGS: 310 02:56:34 -325.554924 8.9596 BFGS: 311 02:56:34 -325.985873 9.3173 BFGS: 312 02:56:35 -326.280443 9.0521 BFGS: 313 02:56:35 -326.508913 10.3941 BFGS: 314 02:56:35 -326.694610 11.3925 BFGS: 315 02:56:35 -326.850480 12.0892 BFGS: 316 02:56:35 -326.983284 12.5764 BFGS: 317 02:56:35 -327.098590 12.9736 BFGS: 318 02:56:36 -327.200109 13.3058 BFGS: 319 02:56:36 -327.290425 13.5976 BFGS: 320 02:56:36 -327.371004 13.8430 BFGS: 321 02:56:36 -327.442683 14.0802 BFGS: 322 02:56:36 -327.506845 14.2987 BFGS: 323 02:56:37 -327.563385 14.4955 BFGS: 324 02:56:37 -327.612597 14.6625 BFGS: 325 02:56:37 -327.654491 14.8060 BFGS: 326 02:56:37 -327.688924 14.9355 BFGS: 327 02:56:37 -327.715710 15.0389 BFGS: 328 02:56:38 -327.734330 15.1162 BFGS: 329 02:56:38 -327.742466 15.1536 BFGS: 330 02:56:38 -327.745884 15.1872 BFGS: 331 02:56:38 -327.746826 15.1928 BFGS: 332 02:56:38 -327.754115 15.2009 BFGS: 333 02:56:39 -327.766999 15.1632 BFGS: 334 02:56:39 -327.798677 14.9964 BFGS: 335 02:56:39 -327.861584 14.9595 BFGS: 336 02:56:39 -327.974584 15.3066 BFGS: 337 02:56:39 -328.175181 15.3672 BFGS: 338 02:56:39 -328.564925 14.5060 BFGS: 339 02:56:40 -329.096604 12.0701 BFGS: 340 02:56:40 -329.377304 9.9441 BFGS: 341 02:56:40 -329.550155 8.3687 BFGS: 342 02:56:40 -329.685846 6.9877 BFGS: 343 02:56:40 -329.796719 5.6136 BFGS: 344 02:56:41 -329.884209 4.3105 BFGS: 345 02:56:41 -329.949448 2.9688 BFGS: 346 02:56:41 -329.991712 1.6860 BFGS: 347 02:56:41 -330.010994 0.3791 BFGS: 348 02:56:41 -330.012177 0.0237 BFGS: 349 02:56:42 -330.012192 0.0127 BFGS: 350 02:56:42 -330.012198 0.0041 BFGS: 351 02:56:42 -330.012198 0.0019 BFGS: 352 02:56:42 -330.012198 0.0004 BFGS: 353 02:56:42 -330.012198 0.0002 BFGS: 354 02:56:42 -330.012198 0.0000 BFGS: 355 02:56:43 -330.012198 0.0000 BFGS: 356 02:56:43 -330.012198 0.0000 BFGS: 357 02:56:43 -330.012198 0.0000 BFGS: 358 02:56:43 -330.012198 0.0000 BFGS: 359 02:56:43 -330.012198 0.0000 BFGS: 360 02:56:44 -330.012198 0.0000 BFGS: 361 02:56:44 -330.012198 0.0000 BFGS: 362 02:56:44 -330.012198 0.0000 BFGS: 363 02:56:44 -330.012198 0.0000 Minimization converged after 363 steps. Maximum force component: 2.372974298206189e-09 eV/Angstrom Maximum stress component: 9.145322120536985e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.00000000e+00 4.84620217e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 9.92234754e-16] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [1.00000000e+00 1.29743262e-01 2.50000000e-01] [1.00000000e+00 8.70256738e-01 7.50000000e-01] [7.56846764e-01 2.45612527e-01 5.06846764e-01] [2.43153236e-01 2.45612527e-01 9.93153236e-01] [2.43153236e-01 7.54387473e-01 4.93153236e-01] [7.56846764e-01 7.54387473e-01 6.84676416e-03]] cellpar = Cell([[5.85975009718747, 1.2617512934996221e-17, 1.2006418972162218], [5.736284564919215e-18, 3.179281224067446, 4.5642867366718686e-17], [-11.122224111281156, 1.3036838620301897e-17, 0.07081040643874761]]) 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] [ 2.78265603e-27 1.54226067e-09 2.21412307e-26] [-2.75633437e-27 -1.54226067e-09 -2.21413983e-26] [ 2.37297430e-09 -1.94221859e-09 -1.03976855e-09] [-2.37297430e-09 -1.94221859e-09 1.03976855e-09] [-2.37297430e-09 1.94221859e-09 1.03976855e-09] [ 2.37297430e-09 1.94221859e-09 -1.03976855e-09]] stress = [-9.14532212e-10 -8.54587688e-11 1.78791634e-10 -5.13908313e-28 2.30502768e-10 1.60459643e-27] energy per atom = -27.501016516010846 =============================================== 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_13_abce_g, while relaxed is A2B_oP12_51_abcf_k. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.