element(s): ['O'] AFLOW prototype label: A_oP24_61_3c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.9345', '1.0954503', '1.1286034', '0.96397784', '0.54903628', '0.82432575', '0.85504968', '0.66977468', '0.88726476', '0.74875817', '0.62965334', '0.015772569'] model name: Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.96397784 0.54903628 0.82432575] [0.85504968 0.66977468 0.88726476] [0.74875817 0.62965334 0.01577257]] spacegroup = 61 cell = [[6.9345, 0, 0], [0, 7.5964, 0], [0, 0, 7.8263]] ========================================= Step Time Energy fmax BFGS: 0 17:01:12 133.822741 23.3800 BFGS: 1 17:01:13 109.223006 24.8464 BFGS: 2 17:01:13 90.055607 26.2237 BFGS: 3 17:01:13 72.207121 25.8766 BFGS: 4 17:01:13 53.781453 25.0101 BFGS: 5 17:01:13 34.459379 24.4963 BFGS: 6 17:01:13 15.212297 24.0708 BFGS: 7 17:01:13 -4.411216 23.7363 BFGS: 8 17:01:13 -23.065792 21.1904 BFGS: 9 17:01:13 -38.547504 21.1863 BFGS: 10 17:01:13 -52.824167 18.4039 BFGS: 11 17:01:13 -66.408853 13.4746 BFGS: 12 17:01:13 -74.399160 10.4632 BFGS: 13 17:01:13 -78.838620 8.3012 BFGS: 14 17:01:14 -81.404167 6.8208 BFGS: 15 17:01:14 -83.097781 5.7131 BFGS: 16 17:01:14 -84.297072 4.8169 BFGS: 17 17:01:14 -85.236875 4.1615 BFGS: 18 17:01:14 -86.017181 3.6919 BFGS: 19 17:01:14 -86.719456 3.3459 BFGS: 20 17:01:14 -87.380363 3.0416 BFGS: 21 17:01:14 -88.012262 2.7642 BFGS: 22 17:01:14 -88.619824 2.5103 BFGS: 23 17:01:14 -89.205045 2.2785 BFGS: 24 17:01:14 -89.766964 2.0694 BFGS: 25 17:01:14 -90.306447 1.8949 BFGS: 26 17:01:14 -90.831572 1.8245 BFGS: 27 17:01:14 -91.349838 1.8445 BFGS: 28 17:01:14 -91.860478 1.8920 BFGS: 29 17:01:14 -92.354302 1.8596 BFGS: 30 17:01:15 -92.836891 1.8494 BFGS: 31 17:01:15 -93.309502 1.8511 BFGS: 32 17:01:15 -93.774289 1.8472 BFGS: 33 17:01:15 -94.232241 1.8292 BFGS: 34 17:01:15 -94.683061 1.8012 BFGS: 35 17:01:15 -95.124649 1.7612 BFGS: 36 17:01:15 -95.555256 1.7074 BFGS: 37 17:01:16 -95.964027 1.6352 BFGS: 38 17:01:16 -96.349289 1.5881 BFGS: 39 17:01:16 -96.721625 1.4772 BFGS: 40 17:01:16 -97.084503 1.3158 BFGS: 41 17:01:17 -97.421436 1.1546 BFGS: 42 17:01:17 -97.721239 1.0722 BFGS: 43 17:01:17 -97.998580 1.0581 BFGS: 44 17:01:17 -98.242630 1.0043 BFGS: 45 17:01:17 -98.504620 0.9570 BFGS: 46 17:01:17 -98.783332 0.9322 BFGS: 47 17:01:17 -99.059902 0.9386 BFGS: 48 17:01:18 -99.320067 0.9754 BFGS: 49 17:01:18 -99.540708 1.0364 BFGS: 50 17:01:18 -99.688806 1.1036 BFGS: 51 17:01:18 -99.756725 1.1333 BFGS: 52 17:01:18 -99.802858 1.1338 BFGS: 53 17:01:18 -99.956706 1.0829 BFGS: 54 17:01:19 -100.139674 0.9927 BFGS: 55 17:01:19 -100.300657 0.9575 BFGS: 56 17:01:19 -100.393234 0.9591 BFGS: 57 17:01:19 -100.520128 0.9720 BFGS: 58 17:01:19 -100.649944 0.9743 BFGS: 59 17:01:19 -100.777636 0.9699 BFGS: 60 17:01:20 -100.907441 0.9595 BFGS: 61 17:01:20 -101.041505 0.9345 BFGS: 62 17:01:20 -101.181537 0.8883 BFGS: 63 17:01:20 -101.325998 0.8220 BFGS: 64 17:01:20 -101.471934 0.7364 BFGS: 65 17:01:20 -101.617428 0.7681 BFGS: 66 17:01:20 -101.758762 0.7957 BFGS: 67 17:01:20 -101.895335 0.8396 BFGS: 68 17:01:20 -102.025480 0.8890 BFGS: 69 17:01:20 -102.149095 0.9348 BFGS: 70 17:01:20 -102.265210 0.9818 BFGS: 71 17:01:20 -102.378981 1.0324 BFGS: 72 17:01:21 -102.492715 1.0931 BFGS: 73 17:01:21 -102.594801 1.1396 BFGS: 74 17:01:21 -102.696799 1.1773 BFGS: 75 17:01:21 -102.799663 1.2092 BFGS: 76 17:01:21 -102.903976 1.2385 BFGS: 77 17:01:21 -103.009924 1.2659 BFGS: 78 17:01:21 -103.117889 1.2917 BFGS: 79 17:01:21 -103.227778 1.3166 BFGS: 80 17:01:21 -103.339383 1.3408 BFGS: 81 17:01:21 -103.452407 1.3645 BFGS: 82 17:01:21 -103.566567 1.3873 BFGS: 83 17:01:21 -103.681206 1.4063 BFGS: 84 17:01:21 -103.796148 1.4208 BFGS: 85 17:01:21 -103.911501 1.4315 BFGS: 86 17:01:21 -104.026581 1.4379 BFGS: 87 17:01:22 -104.141234 1.4403 BFGS: 88 17:01:22 -104.254644 1.4387 BFGS: 89 17:01:22 -104.366642 1.4336 BFGS: 90 17:01:22 -104.476371 1.4264 BFGS: 91 17:01:22 -104.583797 1.4172 BFGS: 92 17:01:22 -104.688000 1.4059 BFGS: 93 17:01:22 -104.789294 1.3943 BFGS: 94 17:01:22 -104.886664 1.3818 BFGS: 95 17:01:23 -104.980835 1.3688 BFGS: 96 17:01:23 -105.071770 1.3546 BFGS: 97 17:01:23 -105.161489 1.3438 BFGS: 98 17:01:23 -105.246846 1.3336 BFGS: 99 17:01:24 -105.331276 1.3277 BFGS: 100 17:01:24 -105.412859 1.3232 BFGS: 101 17:01:24 -105.493419 1.3220 BFGS: 102 17:01:24 -105.572217 1.3222 BFGS: 103 17:01:24 -105.650621 1.3321 BFGS: 104 17:01:25 -105.733779 1.3459 BFGS: 105 17:01:25 -105.807731 1.3537 BFGS: 106 17:01:25 -105.878152 1.3567 BFGS: 107 17:01:25 -105.957947 1.3692 BFGS: 108 17:01:25 -106.036426 1.3787 BFGS: 109 17:01:26 -106.114152 1.3858 BFGS: 110 17:01:26 -106.191446 1.3904 BFGS: 111 17:01:26 -106.268954 1.3921 BFGS: 112 17:01:26 -106.346813 1.3928 BFGS: 113 17:01:26 -106.424687 1.3921 BFGS: 114 17:01:26 -106.502537 1.3930 BFGS: 115 17:01:26 -106.580663 1.3940 BFGS: 116 17:01:26 -106.659115 1.3943 BFGS: 117 17:01:26 -106.737790 1.3933 BFGS: 118 17:01:27 -106.816442 1.3881 BFGS: 119 17:01:27 -106.895086 1.3784 BFGS: 120 17:01:27 -106.973536 1.3643 BFGS: 121 17:01:27 -107.051490 1.3460 BFGS: 122 17:01:27 -107.128656 1.3238 BFGS: 123 17:01:27 -107.204839 1.3006 BFGS: 124 17:01:27 -107.279712 1.2767 BFGS: 125 17:01:27 -107.353189 1.2666 BFGS: 126 17:01:28 -107.425399 1.2662 BFGS: 127 17:01:28 -107.496309 1.2652 BFGS: 128 17:01:28 -107.565846 1.2637 BFGS: 129 17:01:28 -107.633937 1.2619 BFGS: 130 17:01:28 -107.700513 1.2599 BFGS: 131 17:01:28 -107.765532 1.2577 BFGS: 132 17:01:28 -107.828970 1.2554 BFGS: 133 17:01:28 -107.890826 1.2530 BFGS: 134 17:01:28 -107.951127 1.2505 BFGS: 135 17:01:28 -108.009909 1.2480 BFGS: 136 17:01:28 -108.067199 1.2480 BFGS: 137 17:01:28 -108.123019 1.2577 BFGS: 138 17:01:28 -108.177433 1.2662 BFGS: 139 17:01:29 -108.230936 1.2741 BFGS: 140 17:01:29 -108.283586 1.2824 BFGS: 141 17:01:29 -108.335180 1.2910 BFGS: 142 17:01:29 -108.385692 1.2997 BFGS: 143 17:01:29 -108.435157 1.3086 BFGS: 144 17:01:29 -108.483638 1.3175 BFGS: 145 17:01:29 -108.531222 1.3264 BFGS: 146 17:01:29 -108.578020 1.3354 BFGS: 147 17:01:29 -108.624154 1.3444 BFGS: 148 17:01:29 -108.669764 1.3533 BFGS: 149 17:01:30 -108.715003 1.3622 BFGS: 150 17:01:30 -108.760051 1.3710 BFGS: 151 17:01:30 -108.805094 1.3797 BFGS: 152 17:01:30 -108.850334 1.3882 BFGS: 153 17:01:30 -108.896007 1.3964 BFGS: 154 17:01:30 -108.942384 1.4044 BFGS: 155 17:01:30 -108.989675 1.4121 BFGS: 156 17:01:30 -109.038162 1.4193 BFGS: 157 17:01:30 -109.088150 1.4255 BFGS: 158 17:01:30 -109.140144 1.4276 BFGS: 159 17:01:31 -109.193062 1.4294 BFGS: 160 17:01:31 -109.247079 1.4306 BFGS: 161 17:01:31 -109.302511 1.4313 BFGS: 162 17:01:31 -109.359685 1.4314 BFGS: 163 17:01:31 -109.418977 1.4309 BFGS: 164 17:01:31 -109.480790 1.4300 BFGS: 165 17:01:31 -109.545560 1.4285 BFGS: 166 17:01:31 -109.613832 1.4266 BFGS: 167 17:01:31 -109.686279 1.4244 BFGS: 168 17:01:31 -109.763745 1.4220 BFGS: 169 17:01:32 -109.844589 1.4197 BFGS: 170 17:01:32 -109.924641 1.4177 BFGS: 171 17:01:32 -110.004411 1.4155 BFGS: 172 17:01:32 -110.084204 1.4131 BFGS: 173 17:01:32 -110.164119 1.4107 BFGS: 174 17:01:32 -110.244152 1.4082 BFGS: 175 17:01:32 -110.324122 1.4057 BFGS: 176 17:01:32 -110.403830 1.4035 BFGS: 177 17:01:32 -110.483292 1.4118 BFGS: 178 17:01:32 -110.562529 1.4204 BFGS: 179 17:01:32 -110.641555 1.4261 BFGS: 180 17:01:32 -110.720585 1.4275 BFGS: 181 17:01:32 -110.800026 1.4234 BFGS: 182 17:01:32 -110.879955 1.4128 BFGS: 183 17:01:32 -110.958139 1.3886 BFGS: 184 17:01:32 -111.028022 1.3647 BFGS: 185 17:01:32 -111.097165 1.3549 BFGS: 186 17:01:32 -111.170362 1.3457 BFGS: 187 17:01:32 -111.251824 1.3375 BFGS: 188 17:01:32 -111.346501 1.3303 BFGS: 189 17:01:33 -111.444835 1.3252 BFGS: 190 17:01:33 -111.542505 1.3225 BFGS: 191 17:01:33 -111.639064 1.3229 BFGS: 192 17:01:33 -111.733889 1.3258 BFGS: 193 17:01:33 -111.826474 1.3299 BFGS: 194 17:01:33 -111.916624 1.3345 BFGS: 195 17:01:33 -112.003937 1.3394 BFGS: 196 17:01:33 -112.088210 1.3441 BFGS: 197 17:01:33 -112.169451 1.3482 BFGS: 198 17:01:34 -112.247724 1.3516 BFGS: 199 17:01:34 -112.323160 1.3544 BFGS: 200 17:01:34 -112.395842 1.3564 BFGS: 201 17:01:34 -112.465891 1.3576 BFGS: 202 17:01:34 -112.533439 1.3581 BFGS: 203 17:01:34 -112.598556 1.3581 BFGS: 204 17:01:34 -112.661119 1.3576 BFGS: 205 17:01:34 -112.720753 1.3562 BFGS: 206 17:01:34 -112.777243 1.3541 BFGS: 207 17:01:34 -112.830439 1.3508 BFGS: 208 17:01:34 -112.880541 1.3464 BFGS: 209 17:01:34 -112.927854 1.3411 BFGS: 210 17:01:35 -112.972626 1.3346 BFGS: 211 17:01:35 -113.015044 1.3270 BFGS: 212 17:01:35 -113.055231 1.3179 BFGS: 213 17:01:35 -113.093305 1.3077 BFGS: 214 17:01:35 -113.129376 1.2963 BFGS: 215 17:01:35 -113.163575 1.2839 BFGS: 216 17:01:35 -113.196042 1.2704 BFGS: 217 17:01:35 -113.226926 1.2559 BFGS: 218 17:01:35 -113.256398 1.2404 BFGS: 219 17:01:35 -113.284638 1.2239 BFGS: 220 17:01:35 -113.311821 1.2064 BFGS: 221 17:01:35 -113.338115 1.1877 BFGS: 222 17:01:35 -113.363682 1.1678 BFGS: 223 17:01:35 -113.388694 1.1465 BFGS: 224 17:01:35 -113.413298 1.1240 BFGS: 225 17:01:36 -113.437632 1.1000 BFGS: 226 17:01:36 -113.461834 1.0746 BFGS: 227 17:01:36 -113.486021 1.0476 BFGS: 228 17:01:36 -113.510295 1.0191 BFGS: 229 17:01:36 -113.534748 0.9889 BFGS: 230 17:01:36 -113.559464 0.9719 BFGS: 231 17:01:36 -113.584543 0.9551 BFGS: 232 17:01:36 -113.610115 0.9346 BFGS: 233 17:01:36 -113.636304 0.9104 BFGS: 234 17:01:36 -113.663261 0.8819 BFGS: 235 17:01:36 -113.691176 0.8490 BFGS: 236 17:01:37 -113.720284 0.8108 BFGS: 237 17:01:37 -113.750892 0.7665 BFGS: 238 17:01:37 -113.783485 0.7148 BFGS: 239 17:01:37 -113.818807 0.6969 BFGS: 240 17:01:37 -113.858277 0.7126 BFGS: 241 17:01:37 -113.904622 0.7259 BFGS: 242 17:01:37 -113.960328 0.7337 BFGS: 243 17:01:37 -114.014131 0.7315 BFGS: 244 17:01:37 -114.071871 0.7188 BFGS: 245 17:01:37 -114.136101 0.6929 BFGS: 246 17:01:37 -114.207151 0.6493 BFGS: 247 17:01:38 -114.287193 0.6676 BFGS: 248 17:01:38 -114.386434 0.6759 BFGS: 249 17:01:38 -114.485690 0.6446 BFGS: 250 17:01:38 -114.547556 0.5946 BFGS: 251 17:01:38 -114.588359 0.5556 BFGS: 252 17:01:38 -114.624212 0.5198 BFGS: 253 17:01:38 -114.658197 0.4849 BFGS: 254 17:01:38 -114.691492 0.4598 BFGS: 255 17:01:38 -114.719908 0.4623 BFGS: 256 17:01:38 -114.745988 0.4669 BFGS: 257 17:01:39 -114.771112 0.4727 BFGS: 258 17:01:39 -114.795984 0.4791 BFGS: 259 17:01:39 -114.820997 0.4857 BFGS: 260 17:01:39 -114.846410 0.4920 BFGS: 261 17:01:39 -114.872328 0.4967 BFGS: 262 17:01:39 -114.898924 0.5000 BFGS: 263 17:01:39 -114.926425 0.5016 BFGS: 264 17:01:39 -114.955071 0.5019 BFGS: 265 17:01:39 -114.985173 0.5097 BFGS: 266 17:01:39 -115.017291 0.5152 BFGS: 267 17:01:39 -115.051969 0.5173 BFGS: 268 17:01:39 -115.089470 0.5163 BFGS: 269 17:01:39 -115.130114 0.5118 BFGS: 270 17:01:40 -115.174272 0.5028 BFGS: 271 17:01:40 -115.222462 0.4908 BFGS: 272 17:01:40 -115.275037 0.4896 BFGS: 273 17:01:40 -115.323543 0.4876 BFGS: 274 17:01:40 -115.367741 0.4849 BFGS: 275 17:01:40 -115.408154 0.4816 BFGS: 276 17:01:40 -115.445087 0.4770 BFGS: 277 17:01:40 -115.478817 0.4702 BFGS: 278 17:01:40 -115.509728 0.4610 BFGS: 279 17:01:40 -115.538353 0.4500 BFGS: 280 17:01:40 -115.564747 0.4356 BFGS: 281 17:01:40 -115.586744 0.4185 BFGS: 282 17:01:41 -115.602318 0.4036 BFGS: 283 17:01:41 -115.615109 0.3886 BFGS: 284 17:01:41 -115.626411 0.3728 BFGS: 285 17:01:41 -115.636692 0.3554 BFGS: 286 17:01:41 -115.646078 0.3469 BFGS: 287 17:01:41 -115.654528 0.3433 BFGS: 288 17:01:41 -115.661894 0.3374 BFGS: 289 17:01:41 -115.667930 0.3291 BFGS: 290 17:01:41 -115.672257 0.3171 BFGS: 291 17:01:41 -115.674300 0.3120 BFGS: 292 17:01:41 -115.679710 0.3019 BFGS: 293 17:01:41 -115.683146 0.3019 BFGS: 294 17:01:41 -115.686284 0.3084 BFGS: 295 17:01:42 -115.689604 0.3227 BFGS: 296 17:01:42 -115.692880 0.3453 BFGS: 297 17:01:42 -115.696172 0.3701 BFGS: 298 17:01:42 -115.700872 0.4011 BFGS: 299 17:01:42 -115.706594 0.4261 BFGS: 300 17:01:42 -115.714565 0.4425 BFGS: 301 17:01:42 -115.725665 0.4455 BFGS: 302 17:01:42 -115.735929 0.4387 BFGS: 303 17:01:42 -115.745637 0.4298 BFGS: 304 17:01:42 -115.755937 0.4198 BFGS: 305 17:01:42 -115.767032 0.4089 BFGS: 306 17:01:43 -115.778757 0.3973 BFGS: 307 17:01:43 -115.788931 0.3868 BFGS: 308 17:01:43 -115.797631 0.3770 BFGS: 309 17:01:43 -115.804871 0.3677 BFGS: 310 17:01:43 -115.810554 0.3586 BFGS: 311 17:01:43 -115.814549 0.3494 BFGS: 312 17:01:43 -115.816403 0.3448 BFGS: 313 17:01:43 -115.817956 0.3434 BFGS: 314 17:01:43 -115.819133 0.3446 BFGS: 315 17:01:43 -115.819729 0.3462 BFGS: 316 17:01:44 -115.820142 0.3462 BFGS: 317 17:01:44 -115.820445 0.3443 BFGS: 318 17:01:44 -115.820693 0.3409 BFGS: 319 17:01:44 -115.820846 0.3382 BFGS: 320 17:01:44 -115.820941 0.3368 BFGS: 321 17:01:44 -115.821006 0.3367 BFGS: 322 17:01:44 -115.821057 0.3376 BFGS: 323 17:01:44 -115.821091 0.3392 BFGS: 324 17:01:45 -115.821113 0.3408 BFGS: 325 17:01:45 -115.821127 0.3419 BFGS: 326 17:01:45 -115.821136 0.3427 BFGS: 327 17:01:45 -115.821143 0.3430 BFGS: 328 17:01:45 -115.821147 0.3430 BFGS: 329 17:01:45 -115.821149 0.3429 BFGS: 330 17:01:45 -115.821150 0.3428 BFGS: 331 17:01:46 -115.821150 0.3427 BFGS: 332 17:01:46 -115.821150 0.3426 BFGS: 333 17:01:46 -115.821150 0.3426 BFGS: 334 17:01:46 -115.821150 0.3426 BFGS: 335 17:01:46 -115.821150 0.3426 BFGS: 336 17:01:46 -115.821150 0.3426 BFGS: 337 17:01:46 -115.821150 0.3426 BFGS: 338 17:01:46 -115.821150 0.3426 BFGS: 339 17:01:46 -115.821150 0.3426 BFGS: 340 17:01:47 -115.821150 0.3427 BFGS: 341 17:01:47 -115.821151 0.3427 BFGS: 342 17:01:47 -115.821151 0.3427 BFGS: 343 17:01:47 -115.821151 0.3428 BFGS: 344 17:01:47 -115.821153 0.3429 BFGS: 345 17:01:47 -115.821157 0.3431 BFGS: 346 17:01:47 -115.821166 0.3435 BFGS: 347 17:01:47 -115.821192 0.3440 BFGS: 348 17:01:47 -115.821260 0.3448 BFGS: 349 17:01:47 -115.821438 0.3460 BFGS: 350 17:01:47 -115.821902 0.3476 BFGS: 351 17:01:48 -115.823129 0.3497 BFGS: 352 17:01:48 -115.826301 0.3515 BFGS: 353 17:01:48 -115.834493 0.3500 BFGS: 354 17:01:48 -115.854532 0.3368 BFGS: 355 17:01:48 -115.895569 0.2922 BFGS: 356 17:01:48 -115.963897 0.1883 BFGS: 357 17:01:48 -115.994665 0.1428 BFGS: 358 17:01:48 -116.017573 0.1129 BFGS: 359 17:01:48 -116.035822 0.0863 BFGS: 360 17:01:48 -116.049804 0.0609 BFGS: 361 17:01:49 -116.059570 0.0371 BFGS: 362 17:01:49 -116.064988 0.0152 BFGS: 363 17:01:49 -116.065975 0.0067 BFGS: 364 17:01:49 -116.066113 0.0037 BFGS: 365 17:01:49 -116.066158 0.0015 BFGS: 366 17:01:49 -116.066162 0.0005 BFGS: 367 17:01:49 -116.066163 0.0001 BFGS: 368 17:01:49 -116.066163 0.0000 BFGS: 369 17:01:49 -116.066163 0.0000 BFGS: 370 17:01:49 -116.066163 0.0000 BFGS: 371 17:01:49 -116.066163 0.0000 BFGS: 372 17:01:49 -116.066163 0.0000 BFGS: 373 17:01:50 -116.066163 0.0000 BFGS: 374 17:01:50 -116.066163 0.0000 BFGS: 375 17:01:50 -116.066163 0.0000 Minimization converged after 375 steps. Maximum force component: 6.374379986524848e-09 eV/Angstrom Maximum stress component: 3.4996949902354475e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[1.00000000e+00 6.25000000e-01 7.50000000e-01] [5.00000000e-01 3.75000000e-01 2.50000000e-01] [2.07047809e-11 1.25000000e-01 7.50000000e-01] [5.00000000e-01 8.75000000e-01 2.50000000e-01] [2.07048112e-11 3.75000000e-01 2.50000000e-01] [5.00000000e-01 6.25000000e-01 7.50000000e-01] [1.00000000e+00 8.75000000e-01 2.50000000e-01] [5.00000000e-01 1.25000000e-01 7.50000000e-01] [7.50000000e-01 8.75000000e-01 9.16666667e-01] [7.50000000e-01 1.25000000e-01 4.16666667e-01] [2.50000000e-01 3.75000000e-01 5.83333333e-01] [2.50000000e-01 6.25000000e-01 8.33333333e-02] [2.50000000e-01 1.25000000e-01 8.33333333e-02] [2.50000000e-01 8.75000000e-01 5.83333333e-01] [7.50000000e-01 6.25000000e-01 4.16666667e-01] [7.50000000e-01 3.75000000e-01 9.16666667e-01] [7.50000000e-01 6.25000000e-01 8.33333333e-02] [7.50000000e-01 3.75000000e-01 5.83333333e-01] [2.50000000e-01 1.25000000e-01 4.16666667e-01] [2.50000000e-01 8.75000000e-01 9.16666667e-01] [2.50000000e-01 3.75000000e-01 9.16666667e-01] [2.50000000e-01 6.25000000e-01 4.16666667e-01] [7.50000000e-01 8.75000000e-01 5.83333333e-01] [7.50000000e-01 1.25000000e-01 8.33333333e-02]] cellpar = Cell([[5.6298539038014965, -8.529497835927893e-35, 0.0], [-1.270103022072492e-34, 9.212508546037256, 0.0], [0.0, 0.0, 7.978266431667588]]) forces = [[-1.42770042e-09 3.87162014e-09 -3.36024688e-09] [ 1.42770042e-09 -3.87162014e-09 -3.36024688e-09] [ 1.42770042e-09 3.87162014e-09 3.36024688e-09] [-1.42770042e-09 -3.87162014e-09 3.36024688e-09] [ 1.42770042e-09 -3.87162014e-09 3.36024688e-09] [-1.42770042e-09 3.87162014e-09 3.36024688e-09] [-1.42770042e-09 -3.87162014e-09 -3.36024688e-09] [ 1.42770042e-09 3.87162014e-09 -3.36024688e-09] [ 6.37437999e-09 -1.34448543e-09 -5.71272284e-10] [-6.37437999e-09 1.34448543e-09 -5.71272284e-10] [-6.37437999e-09 -1.34448543e-09 5.71272284e-10] [ 6.37437999e-09 1.34448543e-09 5.71272284e-10] [-6.37437999e-09 1.34448543e-09 5.71272284e-10] [ 6.37437999e-09 -1.34448543e-09 5.71272284e-10] [ 6.37437999e-09 1.34448543e-09 -5.71272284e-10] [-6.37437999e-09 -1.34448543e-09 -5.71272284e-10] [-5.81146680e-10 1.12817191e-09 3.23030819e-10] [ 5.81146680e-10 -1.12817191e-09 3.23030819e-10] [ 5.81146680e-10 1.12817191e-09 -3.23030819e-10] [-5.81146680e-10 -1.12817191e-09 -3.23030819e-10] [ 5.81146680e-10 -1.12817191e-09 -3.23030819e-10] [-5.81146680e-10 1.12817191e-09 -3.23030819e-10] [-5.81146680e-10 -1.12817191e-09 3.23030819e-10] [ 5.81146680e-10 1.12817191e-09 3.23030819e-10]] stress = [-1.82288027e-10 -2.51601905e-10 -3.49969499e-10 0.00000000e+00 0.00000000e+00 6.77515179e-45] energy per atom = -4.836090119482771 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oP24_61_3c, while relaxed is A_hP3_191_ad. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.