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 16:40:14 -50.960090 63.379643 BFGS: 1 16:40:15 -61.252409 32.310935 BFGS: 2 16:40:16 -67.774995 27.996027 BFGS: 3 16:40:17 -73.039872 17.483862 BFGS: 4 16:40:18 -75.348114 12.764185 BFGS: 5 16:40:19 -76.982652 7.991582 BFGS: 6 16:40:20 -77.885886 5.125077 BFGS: 7 16:40:20 -78.424785 3.247054 BFGS: 8 16:40:21 -78.705724 2.378818 BFGS: 9 16:40:21 -78.896681 2.282463 BFGS: 10 16:40:22 -79.073439 2.567297 BFGS: 11 16:40:23 -79.260962 2.829773 BFGS: 12 16:40:23 -79.452958 3.076224 BFGS: 13 16:40:24 -79.650696 3.311478 BFGS: 14 16:40:25 -79.854387 3.541185 BFGS: 15 16:40:25 -80.063518 3.767014 BFGS: 16 16:40:26 -80.277425 3.989754 BFGS: 17 16:40:27 -80.495966 4.218335 BFGS: 18 16:40:27 -80.717902 4.450864 BFGS: 19 16:40:28 -80.942297 4.667719 BFGS: 20 16:40:29 -81.169038 4.881595 BFGS: 21 16:40:29 -81.397830 5.091632 BFGS: 22 16:40:30 -81.628599 5.298268 BFGS: 23 16:40:31 -81.860866 5.497734 BFGS: 24 16:40:31 -82.094521 5.695577 BFGS: 25 16:40:32 -82.328933 5.931748 BFGS: 26 16:40:33 -82.563655 6.304345 BFGS: 27 16:40:33 -82.798403 6.660132 BFGS: 28 16:40:34 -83.032030 7.001315 BFGS: 29 16:40:35 -83.264180 7.317143 BFGS: 30 16:40:36 -83.494021 7.599792 BFGS: 31 16:40:36 -83.720686 7.857155 BFGS: 32 16:40:37 -83.943254 8.093399 BFGS: 33 16:40:38 -84.161062 8.300554 BFGS: 34 16:40:39 -84.373863 8.472468 BFGS: 35 16:40:39 -84.581411 8.620316 BFGS: 36 16:40:40 -84.784290 8.738749 BFGS: 37 16:40:41 -84.983425 8.828928 BFGS: 38 16:40:41 -85.181421 8.892484 BFGS: 39 16:40:42 -85.379272 8.931957 BFGS: 40 16:40:43 -85.579728 8.949430 BFGS: 41 16:40:44 -85.784828 8.947650 BFGS: 42 16:40:45 -85.996366 8.923174 BFGS: 43 16:40:45 -86.215538 8.878987 BFGS: 44 16:40:46 -86.441269 8.834345 BFGS: 45 16:40:47 -86.674440 8.780338 BFGS: 46 16:40:48 -86.914277 8.715460 BFGS: 47 16:40:49 -87.159732 8.648557 BFGS: 48 16:40:49 -87.409544 8.577717 BFGS: 49 16:40:50 -87.663425 8.504341 BFGS: 50 16:40:51 -87.919152 8.429650 BFGS: 51 16:40:52 -88.175509 8.354673 BFGS: 52 16:40:53 -88.432344 8.280149 BFGS: 53 16:40:54 -88.688997 8.206621 BFGS: 54 16:40:55 -88.943523 8.125649 BFGS: 55 16:40:55 -89.196903 8.055820 BFGS: 56 16:40:56 -89.447835 7.987203 BFGS: 57 16:40:57 -89.697346 7.917328 BFGS: 58 16:40:58 -89.946627 7.847816 BFGS: 59 16:40:58 -90.194885 7.778016 BFGS: 60 16:40:59 -90.443365 7.707471 BFGS: 61 16:41:00 -90.691928 7.635117 BFGS: 62 16:41:01 -90.941915 7.555544 BFGS: 63 16:41:02 -91.195156 7.475358 BFGS: 64 16:41:03 -91.451315 7.404727 BFGS: 65 16:41:04 -91.710589 7.325281 BFGS: 66 16:41:05 -91.972735 7.244199 BFGS: 67 16:41:06 -92.239097 7.161538 BFGS: 68 16:41:07 -92.509165 7.074072 BFGS: 69 16:41:08 -92.783639 6.987926 BFGS: 70 16:41:09 -93.060326 7.246148 BFGS: 71 16:41:10 -93.340783 7.725413 BFGS: 72 16:41:10 -93.626359 8.223727 BFGS: 73 16:41:11 -93.915184 8.738051 BFGS: 74 16:41:12 -94.207333 9.271546 BFGS: 75 16:41:13 -94.504972 9.823084 BFGS: 76 16:41:15 -94.805253 10.402613 BFGS: 77 16:41:16 -95.109015 11.002243 BFGS: 78 16:41:17 -95.414733 11.624961 BFGS: 79 16:41:18 -95.722402 12.269129 BFGS: 80 16:41:19 -96.031322 12.938277 BFGS: 81 16:41:20 -96.343507 13.626356 BFGS: 82 16:41:22 -96.655654 14.343150 BFGS: 83 16:41:23 -96.969164 15.080474 BFGS: 84 16:41:24 -97.283116 15.838622 BFGS: 85 16:41:25 -97.597590 16.614706 BFGS: 86 16:41:26 -97.911449 17.409859 BFGS: 87 16:41:27 -98.224787 18.224966 BFGS: 88 16:41:28 -98.538187 19.062653 BFGS: 89 16:41:30 -98.849006 19.905575 BFGS: 90 16:41:31 -99.155716 20.762624 BFGS: 91 16:41:32 -99.460824 21.644077 BFGS: 92 16:41:33 -99.765526 22.547529 BFGS: 93 16:41:34 -100.070746 23.469382 BFGS: 94 16:41:35 -100.378815 24.396579 BFGS: 95 16:41:37 -100.688352 25.335124 BFGS: 96 16:41:38 -101.000119 26.268336 BFGS: 97 16:41:39 -101.316561 27.196934 BFGS: 98 16:41:41 -101.633693 28.118630 BFGS: 99 16:41:42 -101.954850 29.029072 BFGS: 100 16:41:43 -102.280503 29.907965 BFGS: 101 16:41:44 -102.609242 30.789619 BFGS: 102 16:41:46 -102.942051 31.633805 BFGS: 103 16:41:47 -103.281090 32.475690 BFGS: 104 16:41:48 -103.624504 33.294046 BFGS: 105 16:41:50 -103.976550 34.103486 BFGS: 106 16:41:51 -104.334832 34.897543 BFGS: 107 16:41:53 -104.701687 35.690663 BFGS: 108 16:41:54 -105.074065 36.480684 BFGS: 109 16:41:56 -105.455651 37.269865 BFGS: 110 16:41:57 -105.841919 38.073844 BFGS: 111 16:41:59 -106.235777 38.888045 BFGS: 112 16:42:01 -106.637505 39.699384 BFGS: 113 16:42:02 -107.047934 40.513630 BFGS: 114 16:42:04 -107.465648 41.342469 BFGS: 115 16:42:05 -107.886848 42.198215 BFGS: 116 16:42:07 -108.318057 43.048026 BFGS: 117 16:42:08 -108.756139 43.914653 BFGS: 118 16:42:10 -109.195964 44.816175 BFGS: 119 16:42:11 -109.650229 45.693738 BFGS: 120 16:42:13 -110.107847 46.605976 BFGS: 121 16:42:15 -110.575232 47.526051 BFGS: 122 16:42:16 -111.051171 48.447665 BFGS: 123 16:42:18 -111.532535 49.410021 BFGS: 124 16:42:20 -112.027226 50.346976 BFGS: 125 16:42:22 -112.529528 51.323133 BFGS: 126 16:42:24 -113.038807 52.304511 BFGS: 127 16:42:25 -113.559574 53.302010 BFGS: 128 16:42:27 -114.091100 54.284866 BFGS: 129 16:42:29 -114.637350 55.272233 BFGS: 130 16:42:31 -115.190416 56.249693 BFGS: 131 16:42:33 -115.767611 57.193878 BFGS: 132 16:42:35 -116.345308 58.149671 BFGS: 133 16:42:36 -116.965573 58.946112 BFGS: 134 16:42:38 -117.577005 59.830271 BFGS: 135 16:42:41 -118.248894 60.428430 BFGS: 136 16:42:43 -118.913786 61.113779 BFGS: 137 16:42:45 -119.648468 61.451261 BFGS: 138 16:42:46 -120.380973 62.125042 BFGS: 139 16:42:49 -121.193419 63.833436 BFGS: 140 16:42:51 -122.010788 65.278795 BFGS: 141 16:42:53 -122.929585 66.737415 BFGS: 142 16:42:55 -123.810612 67.926427 BFGS: 143 16:42:57 -124.807687 69.034074 BFGS: 144 16:43:00 -125.747075 69.971256 BFGS: 145 16:43:02 -126.784409 70.729498 BFGS: 146 16:43:04 -127.773147 71.442071 BFGS: 147 16:43:06 -128.817733 71.970405 BFGS: 148 16:43:09 -129.841686 72.493033 BFGS: 149 16:43:11 -130.888252 72.876027 BFGS: 150 16:43:14 -131.928569 73.242805 BFGS: 151 16:43:16 -132.973030 73.530098 BFGS: 152 16:43:19 -134.019371 73.794565 BFGS: 153 16:43:21 -135.068346 73.993337 BFGS: 154 16:43:23 -136.120750 74.166543 BFGS: 155 16:43:26 -137.176960 74.293550 BFGS: 156 16:43:29 -138.237395 74.381951 BFGS: 157 16:43:31 -139.300450 74.426478 BFGS: 158 16:43:34 -140.369122 74.440797 BFGS: 159 16:43:37 -141.441164 74.411639 BFGS: 160 16:43:39 -142.518428 74.357139 BFGS: 161 16:43:42 -143.598988 74.261464 BFGS: 162 16:43:44 -144.684632 74.143158 BFGS: 163 16:43:47 -145.773557 73.986390 BFGS: 164 16:43:49 -146.866419 73.810252 BFGS: 165 16:43:52 -147.962009 73.831795 BFGS: 166 16:43:55 -149.058609 74.732456 BFGS: 167 16:43:57 -150.156809 75.578543 BFGS: 168 16:44:00 -151.254707 76.367731 BFGS: 169 16:44:03 -152.353288 77.107446 BFGS: 170 16:44:05 -153.450313 77.785550 BFGS: 171 16:44:08 -154.545321 78.394505 BFGS: 172 16:44:10 -155.643138 78.939498 BFGS: 173 16:44:13 -156.751098 79.418341 BFGS: 174 16:44:16 -157.856230 79.831833 BFGS: 175 16:44:19 -158.957996 80.148993 BFGS: 176 16:44:22 -159.969610 80.418186 BFGS: 177 16:44:25 -161.076737 80.550152 BFGS: 178 16:44:28 -162.206845 80.539711 BFGS: 179 16:44:31 -163.343619 80.377461 BFGS: 180 16:44:34 -164.508348 80.035228 BFGS: 181 16:44:38 -165.748068 79.475976 BFGS: 182 16:44:41 -167.104567 78.714977 BFGS: 183 16:44:43 -168.560475 77.766067 BFGS: 184 16:44:46 -170.112923 76.635044 BFGS: 185 16:44:49 -171.755118 75.348753 BFGS: 186 16:44:52 -173.483016 73.940054 BFGS: 187 16:44:55 -175.291784 72.405456 BFGS: 188 16:44:58 -177.178058 70.789526 BFGS: 189 16:45:01 -179.140815 69.092109 BFGS: 190 16:45:04 -181.176766 67.320926 BFGS: 191 16:45:07 -183.283296 65.490369 BFGS: 192 16:45:11 -185.457606 63.622655 BFGS: 193 16:45:14 -187.697238 61.712090 BFGS: 194 16:45:18 -189.999190 60.805995 BFGS: 195 16:45:22 -192.363430 60.363248 BFGS: 196 16:45:25 -194.785403 59.969182 BFGS: 197 16:45:28 -197.261828 59.640907 BFGS: 198 16:45:31 -199.786114 59.359589 BFGS: 199 16:45:34 -202.351930 59.220544 BFGS: 200 16:45:38 -204.939617 59.133380 BFGS: 201 16:45:42 -207.536658 59.189048 BFGS: 202 16:45:45 -210.106721 59.398310 BFGS: 203 16:45:48 -212.996690 59.742495 BFGS: 204 16:45:53 -215.127966 60.158692 BFGS: 205 16:45:56 -217.216970 60.818462 BFGS: 206 16:46:00 -219.241637 61.665327 BFGS: 207 16:46:05 -221.279689 62.744423 BFGS: 208 16:46:09 -223.334871 64.080652 BFGS: 209 16:46:12 -225.443058 65.667178 BFGS: 210 16:46:16 -227.397682 67.249998 BFGS: 211 16:46:21 -229.121887 68.729801 BFGS: 212 16:46:25 -230.645358 69.843616 BFGS: 213 16:46:29 -232.005775 70.757392 BFGS: 214 16:46:33 -233.237046 71.416678 BFGS: 215 16:46:37 -234.370269 71.907089 BFGS: 216 16:46:41 -235.431538 72.206352 BFGS: 217 16:46:46 -236.443528 72.392642 BFGS: 218 16:46:51 -237.420639 72.506720 BFGS: 219 16:46:55 -238.373479 72.519319 BFGS: 220 16:47:00 -239.307768 72.502086 BFGS: 221 16:47:04 -240.231836 72.417683 BFGS: 222 16:47:09 -241.147640 72.322393 BFGS: 223 16:47:14 -242.056123 72.219062 BFGS: 224 16:47:19 -242.957070 72.087922 BFGS: 225 16:47:25 -243.852000 71.958141 BFGS: 226 16:47:30 -244.742183 71.849146 BFGS: 227 16:47:35 -245.627286 71.693513 BFGS: 228 16:47:40 -246.509383 71.554886 BFGS: 229 16:47:46 -247.390228 71.435983 BFGS: 230 16:47:52 -248.271315 71.279885 BFGS: 231 16:47:58 -249.159458 71.155708 BFGS: 232 16:48:03 -250.062748 71.041387 BFGS: 233 16:48:09 -250.986705 70.939691 BFGS: 234 16:48:15 -251.954476 70.896225 BFGS: 235 16:48:21 -252.974125 70.834692 BFGS: 236 16:48:27 -254.055596 70.833921 BFGS: 237 16:48:33 -255.215169 70.835427 BFGS: 238 16:48:39 -256.465670 70.914330 BFGS: 239 16:48:45 -257.814126 71.030061 BFGS: 240 16:48:51 -259.270708 71.198016 BFGS: 241 16:48:57 -260.838981 71.416347 BFGS: 242 16:49:04 -262.522833 71.629579 BFGS: 243 16:49:10 -264.324814 71.879439 BFGS: 244 16:49:16 -266.246487 72.123295 BFGS: 245 16:49:24 -268.282012 72.360474 BFGS: 246 16:49:29 -270.428233 72.623797 BFGS: 247 16:49:35 -272.668826 72.694548 BFGS: 248 16:49:42 -274.986358 72.739952 BFGS: 249 16:49:49 -277.370193 72.620996 BFGS: 250 16:49:55 -279.753424 72.435122 BFGS: 251 16:50:02 -282.083990 72.050919 BFGS: 252 16:50:09 -284.353519 71.516770 BFGS: 253 16:50:16 -286.551946 70.830967 BFGS: 254 16:50:23 -288.667464 69.943999 BFGS: 255 16:50:30 -290.692594 68.903772 BFGS: 256 16:50:36 -292.632395 67.709513 BFGS: 257 16:50:43 -294.493897 66.383209 BFGS: 258 16:50:51 -296.280965 64.877196 BFGS: 259 16:50:58 -297.998690 63.204464 BFGS: 260 16:51:06 -299.650706 61.344726 BFGS: 261 16:51:14 -301.237398 59.339947 BFGS: 262 16:51:22 -302.761715 57.205614 BFGS: 263 16:51:30 -304.221798 54.856340 BFGS: 264 16:51:37 -305.614620 52.397713 BFGS: 265 16:51:45 -306.941541 49.797517 BFGS: 266 16:51:54 -308.200972 47.082678 BFGS: 267 16:52:02 -309.390786 44.286269 BFGS: 268 16:52:11 -310.513466 41.402462 BFGS: 269 16:52:19 -311.566942 38.473997 BFGS: 270 16:52:27 -312.551842 35.510199 BFGS: 271 16:52:35 -313.466977 32.519634 BFGS: 272 16:52:44 -314.311912 29.528717 BFGS: 273 16:52:52 -315.088299 26.557514 BFGS: 274 16:53:00 -315.796560 23.632086 BFGS: 275 16:53:08 -316.438559 20.779153 BFGS: 276 16:53:17 -317.016625 18.978573 BFGS: 277 16:53:24 -317.534031 17.959113 BFGS: 278 16:53:32 -317.994772 16.909744 BFGS: 279 16:53:40 -318.404200 15.834439 BFGS: 280 16:53:48 -318.769149 14.730083 BFGS: 281 16:53:55 -319.098136 13.608968 BFGS: 282 16:54:03 -319.401033 12.464582 BFGS: 283 16:54:10 -319.688463 11.286973 BFGS: 284 16:54:18 -319.972629 10.969125 BFGS: 285 16:54:26 -320.266780 10.786391 BFGS: 286 16:54:34 -320.586139 10.525056 BFGS: 287 16:54:42 -320.948529 10.193134 BFGS: 288 16:54:50 -321.374098 9.715165 BFGS: 289 16:54:58 -321.870135 9.059297 BFGS: 290 16:55:06 -322.304602 8.294115 BFGS: 291 16:55:14 -322.696373 7.481962 BFGS: 292 16:55:23 -323.046465 6.674349 BFGS: 293 16:55:31 -323.349739 5.742078 BFGS: 294 16:55:40 -323.604612 5.437740 BFGS: 295 16:55:47 -323.810067 6.596445 BFGS: 296 16:55:53 -323.971230 7.560914 BFGS: 297 16:55:59 -324.094967 8.170803 BFGS: 298 16:56:05 -324.180631 7.692436 BFGS: 299 16:56:11 -324.246126 7.353086 BFGS: 300 16:56:16 -324.299813 7.632736 BFGS: 301 16:56:21 -324.357033 7.491332 BFGS: 302 16:56:27 -324.419556 7.015720 BFGS: 303 16:56:33 -324.489893 5.802870 BFGS: 304 16:56:39 -324.529810 5.108893 BFGS: 305 16:56:44 -324.568538 4.993475 BFGS: 306 16:56:50 -324.610768 5.251169 BFGS: 307 16:56:56 -324.695996 5.628051 BFGS: 308 16:57:02 -324.868322 6.837421 BFGS: 309 16:57:08 -325.129411 7.752475 BFGS: 310 16:57:14 -325.554924 8.959570 BFGS: 311 16:57:19 -325.985873 9.317251 BFGS: 312 16:57:24 -326.280443 9.052054 BFGS: 313 16:57:30 -326.508913 10.394148 BFGS: 314 16:57:35 -326.694610 11.392467 BFGS: 315 16:57:40 -326.850480 12.089188 BFGS: 316 16:57:45 -326.983284 12.576436 BFGS: 317 16:57:51 -327.098590 12.973615 BFGS: 318 16:57:57 -327.200109 13.305786 BFGS: 319 16:58:03 -327.290425 13.597628 BFGS: 320 16:58:09 -327.371004 13.842968 BFGS: 321 16:58:15 -327.442683 14.080236 BFGS: 322 16:58:20 -327.506845 14.298679 BFGS: 323 16:58:26 -327.563385 14.495456 BFGS: 324 16:58:30 -327.612597 14.662522 BFGS: 325 16:58:36 -327.654491 14.805977 BFGS: 326 16:58:42 -327.688924 14.935471 BFGS: 327 16:58:49 -327.715710 15.038903 BFGS: 328 16:58:55 -327.734330 15.116217 BFGS: 329 16:59:01 -327.742466 15.153600 BFGS: 330 16:59:07 -327.745884 15.187197 BFGS: 331 16:59:12 -327.746826 15.192836 BFGS: 332 16:59:18 -327.754115 15.200881 BFGS: 333 16:59:24 -327.766999 15.163211 BFGS: 334 16:59:30 -327.798677 14.996441 BFGS: 335 16:59:36 -327.861584 14.959478 BFGS: 336 16:59:41 -327.974584 15.306621 BFGS: 337 16:59:46 -328.175181 15.367228 BFGS: 338 16:59:50 -328.564925 14.506020 BFGS: 339 16:59:55 -329.096604 12.070054 BFGS: 340 17:00:00 -329.377304 9.944121 BFGS: 341 17:00:05 -329.550155 8.368679 BFGS: 342 17:00:10 -329.685846 6.987735 BFGS: 343 17:00:16 -329.796719 5.613577 BFGS: 344 17:00:21 -329.884209 4.310542 BFGS: 345 17:00:26 -329.949448 2.968783 BFGS: 346 17:00:31 -329.991712 1.685981 BFGS: 347 17:00:36 -330.010994 0.379096 BFGS: 348 17:00:41 -330.012177 0.023713 BFGS: 349 17:00:46 -330.012192 0.012680 BFGS: 350 17:00:50 -330.012198 0.004086 BFGS: 351 17:00:55 -330.012198 0.001920 BFGS: 352 17:01:00 -330.012198 0.000371 BFGS: 353 17:01:05 -330.012198 0.000150 BFGS: 354 17:01:11 -330.012198 0.000021 BFGS: 355 17:01:16 -330.012198 0.000006 BFGS: 356 17:01:21 -330.012198 0.000001 BFGS: 357 17:01:27 -330.012198 0.000001 BFGS: 358 17:01:32 -330.012198 0.000000 BFGS: 359 17:01:36 -330.012198 0.000000 BFGS: 360 17:01:42 -330.012198 0.000000 BFGS: 361 17:01:46 -330.012198 0.000000 BFGS: 362 17:01:51 -330.012198 0.000000 BFGS: 363 17:01:56 -330.012198 0.000000 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.