element(s): ['S', 'Zn'] AFLOW prototype label: AB_mC48_8_12a_12a 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', 'z9', 'x10', 'z10', 'x11', 'z11', 'x12', 'z12', 'x13', 'z13', 'x14', 'z14', 'x15', 'z15', 'x16', 'z16', 'x17', 'z17', 'x18', 'z18', 'x19', 'z19', 'x20', 'z20', 'x21', 'z21', 'x22', 'z22', 'x23', 'z23', 'x24', 'z24'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.5449', '0.57751837', '5.9583492', '99.6898', '0.48166802', '0.14841705', '0.067208932', '0.067485814', '0.31915912', '0.98673625', '0.59829149', '0.92802884', '0.79737115', '0.79702117', '0.3830586', '0.71641604', '0.96892791', '0.63562654', '0.55466149', '0.55469133', '0.14020298', '0.4735753', '0.72564351', '0.39235107', '0.3109311', '0.31096737', '0.89622556', '0.22960855', '0.15424374', '0.82018442', '0.53535761', '0.87132991', '0.73651117', '0.73649038', '0.32247004', '0.65577325', '0.90826655', '0.57490157', '0.49389265', '0.4938701', '0.079379841', '0.41269501', '0.66476524', '0.33140708', '0.25000165', '0.24998798', '0.83536035', '0.16870178', '0.42068736', '0.087505286', '0.0057139717', '0.0062278988'] model name: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0.81516608 0. 0.14841705] [0.0677627 0. 0.06748581] [0.65431338 0. 0.98673625] [0.25776619 0. 0.92802884] [0.79667119 0. 0.79702117] [0.04977348 0. 0.71641604] [0.30232517 0. 0.63562654] [0.55472117 0. 0.55469133] [0.80694762 0. 0.4735753 ] [0.05905863 0. 0.39235107] [0.31100364 0. 0.31096737] [0.56299154 0. 0.22960855] [0.4861251 0. 0.82018442] [0.20730221 0. 0.87132991] [0.73646959 0. 0.73649038] [0.98907646 0. 0.65577325] [0.24153659 0. 0.57490157] [0.49384755 0. 0.4938701 ] [0.74601018 0. 0.41269501] [0.99804892 0. 0.33140708] [0.24997431 0. 0.24998798] [0.50204321 0. 0.16870178] [0.75432321 0. 0.08750529] [0.00674183 0. 0.0062279 ]] spacegroup = 8 cell = [[6.5449, 0, 0], [0, 3.7798, 0], [-6.5260812735683, 0, 38.440465052608]] ========================================= Step Time Energy fmax BFGS: 0 11:30:11 -138.334100 3.466165 BFGS: 1 11:30:11 -138.774491 2.262270 BFGS: 2 11:30:11 -139.033509 1.341690 BFGS: 3 11:30:11 -139.183904 0.744237 BFGS: 4 11:30:11 -139.277113 0.839171 BFGS: 5 11:30:12 -139.338600 0.680343 BFGS: 6 11:30:12 -139.383874 0.360504 BFGS: 7 11:30:12 -139.418523 0.449788 BFGS: 8 11:30:12 -139.447324 0.484001 BFGS: 9 11:30:12 -139.475703 0.451531 BFGS: 10 11:30:13 -139.504081 0.401218 BFGS: 11 11:30:13 -139.524239 0.212736 BFGS: 12 11:30:13 -139.535992 0.238030 BFGS: 13 11:30:13 -139.546201 0.250764 BFGS: 14 11:30:13 -139.559448 0.259419 BFGS: 15 11:30:13 -139.572192 0.236815 BFGS: 16 11:30:13 -139.580811 0.151954 BFGS: 17 11:30:13 -139.585839 0.127891 BFGS: 18 11:30:14 -139.590286 0.156954 BFGS: 19 11:30:14 -139.595365 0.189912 BFGS: 20 11:30:14 -139.599932 0.140964 BFGS: 21 11:30:14 -139.602779 0.090676 BFGS: 22 11:30:14 -139.604413 0.063065 BFGS: 23 11:30:15 -139.605736 0.058541 BFGS: 24 11:30:15 -139.607085 0.065304 BFGS: 25 11:30:15 -139.608362 0.078635 BFGS: 26 11:30:15 -139.609324 0.068981 BFGS: 27 11:30:15 -139.609963 0.034576 BFGS: 28 11:30:15 -139.610447 0.034925 BFGS: 29 11:30:15 -139.610901 0.043045 BFGS: 30 11:30:16 -139.611353 0.049749 BFGS: 31 11:30:16 -139.611730 0.034821 BFGS: 32 11:30:17 -139.611950 0.024774 BFGS: 33 11:30:17 -139.612041 0.012801 BFGS: 34 11:30:18 -139.612079 0.008132 BFGS: 35 11:30:18 -139.612106 0.009757 BFGS: 36 11:30:18 -139.612133 0.010490 BFGS: 37 11:30:18 -139.612158 0.008771 BFGS: 38 11:30:19 -139.612177 0.007295 BFGS: 39 11:30:19 -139.612190 0.007229 BFGS: 40 11:30:19 -139.612201 0.007452 BFGS: 41 11:30:19 -139.612214 0.007516 BFGS: 42 11:30:19 -139.612230 0.007436 BFGS: 43 11:30:19 -139.612249 0.008346 BFGS: 44 11:30:20 -139.612266 0.006868 BFGS: 45 11:30:20 -139.612279 0.005401 BFGS: 46 11:30:20 -139.612291 0.006233 BFGS: 47 11:30:20 -139.612303 0.007173 BFGS: 48 11:30:20 -139.612320 0.008160 BFGS: 49 11:30:20 -139.612337 0.007033 BFGS: 50 11:30:21 -139.612350 0.005489 BFGS: 51 11:30:21 -139.612359 0.004186 BFGS: 52 11:30:21 -139.612366 0.004374 BFGS: 53 11:30:21 -139.612373 0.004649 BFGS: 54 11:30:21 -139.612383 0.005156 BFGS: 55 11:30:22 -139.612392 0.005290 BFGS: 56 11:30:22 -139.612399 0.004595 BFGS: 57 11:30:22 -139.612403 0.004057 BFGS: 58 11:30:22 -139.612408 0.004610 BFGS: 59 11:30:23 -139.612415 0.004836 BFGS: 60 11:30:23 -139.612424 0.005636 BFGS: 61 11:30:23 -139.612433 0.004856 BFGS: 62 11:30:23 -139.612439 0.003645 BFGS: 63 11:30:24 -139.612442 0.002578 BFGS: 64 11:30:24 -139.612444 0.002651 BFGS: 65 11:30:24 -139.612446 0.003143 BFGS: 66 11:30:24 -139.612450 0.003734 BFGS: 67 11:30:25 -139.612456 0.004880 BFGS: 68 11:30:25 -139.612465 0.004981 BFGS: 69 11:30:25 -139.612476 0.006549 BFGS: 70 11:30:25 -139.612489 0.007330 BFGS: 71 11:30:25 -139.612503 0.006878 BFGS: 72 11:30:26 -139.612518 0.006734 BFGS: 73 11:30:26 -139.612533 0.005706 BFGS: 74 11:30:26 -139.612544 0.005428 BFGS: 75 11:30:26 -139.612551 0.004824 BFGS: 76 11:30:27 -139.612555 0.003941 BFGS: 77 11:30:27 -139.612559 0.003146 BFGS: 78 11:30:28 -139.612562 0.003542 BFGS: 79 11:30:29 -139.612565 0.002298 BFGS: 80 11:30:29 -139.612566 0.001072 BFGS: 81 11:30:29 -139.612566 0.000462 BFGS: 82 11:30:30 -139.612566 0.000327 BFGS: 83 11:30:30 -139.612566 0.000314 BFGS: 84 11:30:31 -139.612566 0.000394 BFGS: 85 11:30:31 -139.612566 0.000593 BFGS: 86 11:30:32 -139.612566 0.000836 BFGS: 87 11:30:32 -139.612567 0.001143 BFGS: 88 11:30:33 -139.612567 0.001072 BFGS: 89 11:30:33 -139.612567 0.000595 BFGS: 90 11:30:33 -139.612568 0.000377 BFGS: 91 11:30:34 -139.612568 0.000350 BFGS: 92 11:30:34 -139.612568 0.000324 BFGS: 93 11:30:34 -139.612568 0.000374 BFGS: 94 11:30:35 -139.612568 0.000611 BFGS: 95 11:30:35 -139.612568 0.000805 BFGS: 96 11:30:35 -139.612568 0.000702 BFGS: 97 11:30:36 -139.612568 0.000325 BFGS: 98 11:30:36 -139.612568 0.000161 BFGS: 99 11:30:37 -139.612568 0.000154 BFGS: 100 11:30:37 -139.612568 0.000145 BFGS: 101 11:30:37 -139.612568 0.000174 BFGS: 102 11:30:37 -139.612568 0.000269 BFGS: 103 11:30:38 -139.612568 0.000297 BFGS: 104 11:30:39 -139.612568 0.000200 BFGS: 105 11:30:39 -139.612568 0.000155 BFGS: 106 11:30:39 -139.612568 0.000147 BFGS: 107 11:30:39 -139.612568 0.000158 BFGS: 108 11:30:40 -139.612568 0.000258 BFGS: 109 11:30:40 -139.612568 0.000313 BFGS: 110 11:30:40 -139.612568 0.000245 BFGS: 111 11:30:40 -139.612568 0.000107 BFGS: 112 11:30:40 -139.612568 0.000071 BFGS: 113 11:30:40 -139.612568 0.000068 BFGS: 114 11:30:40 -139.612568 0.000092 BFGS: 115 11:30:41 -139.612568 0.000136 BFGS: 116 11:30:41 -139.612568 0.000184 BFGS: 117 11:30:41 -139.612569 0.000200 BFGS: 118 11:30:41 -139.612569 0.000144 BFGS: 119 11:30:41 -139.612569 0.000078 BFGS: 120 11:30:42 -139.612569 0.000062 BFGS: 121 11:30:42 -139.612569 0.000060 BFGS: 122 11:30:42 -139.612569 0.000076 BFGS: 123 11:30:42 -139.612569 0.000128 BFGS: 124 11:30:43 -139.612569 0.000216 BFGS: 125 11:30:43 -139.612569 0.000312 BFGS: 126 11:30:43 -139.612569 0.000346 BFGS: 127 11:30:44 -139.612569 0.000266 BFGS: 128 11:30:44 -139.612569 0.000154 BFGS: 129 11:30:44 -139.612569 0.000113 BFGS: 130 11:30:44 -139.612569 0.000114 BFGS: 131 11:30:44 -139.612569 0.000212 BFGS: 132 11:30:45 -139.612569 0.000404 BFGS: 133 11:30:45 -139.612569 0.000699 BFGS: 134 11:30:45 -139.612569 0.001060 BFGS: 135 11:30:45 -139.612569 0.001301 BFGS: 136 11:30:45 -139.612569 0.001125 BFGS: 137 11:30:46 -139.612570 0.000601 BFGS: 138 11:30:46 -139.612570 0.000314 BFGS: 139 11:30:46 -139.612570 0.000525 BFGS: 140 11:30:47 -139.612570 0.000913 BFGS: 141 11:30:47 -139.612570 0.001510 BFGS: 142 11:30:47 -139.612571 0.002637 BFGS: 143 11:30:47 -139.612573 0.005714 BFGS: 144 11:30:47 -139.612576 0.025404 BFGS: 145 11:30:48 -139.612591 0.015430 BFGS: 146 11:30:48 -139.612623 0.020945 BFGS: 147 11:30:48 -139.612929 0.022888 BFGS: 148 11:30:48 -139.613369 0.043506 BFGS: 149 11:30:48 -139.613590 0.087395 BFGS: 150 11:30:49 -139.614162 0.066705 BFGS: 151 11:30:49 -139.615027 0.065421 BFGS: 152 11:30:49 -139.616110 0.053419 BFGS: 153 11:30:50 -139.617049 0.057655 BFGS: 154 11:30:50 -139.618348 0.072995 BFGS: 155 11:30:50 -139.619035 0.085415 BFGS: 156 11:30:51 -139.620008 0.091352 BFGS: 157 11:30:51 -139.621622 0.083818 BFGS: 158 11:30:51 -139.623474 0.058430 BFGS: 159 11:30:51 -139.624483 0.032316 BFGS: 160 11:30:52 -139.624630 0.091199 BFGS: 161 11:30:52 -139.625292 0.033037 BFGS: 162 11:30:52 -139.625529 0.032952 BFGS: 163 11:30:53 -139.626177 0.032281 BFGS: 164 11:30:54 -139.628450 0.027814 BFGS: 165 11:30:54 -139.631167 0.025505 BFGS: 166 11:30:55 -139.633765 0.029274 BFGS: 167 11:30:55 -139.635394 0.028957 BFGS: 168 11:30:55 -139.636554 0.026899 BFGS: 169 11:30:56 -139.637154 0.023510 BFGS: 170 11:30:56 -139.637320 0.023262 BFGS: 171 11:30:56 -139.637630 0.018300 BFGS: 172 11:30:57 -139.637862 0.021204 BFGS: 173 11:30:58 -139.638158 0.033800 BFGS: 174 11:30:58 -139.638754 0.046675 BFGS: 175 11:30:58 -139.640113 0.055655 BFGS: 176 11:30:59 -139.652853 0.127433 BFGS: 177 11:31:00 -139.708426 0.436793 BFGS: 178 11:31:00 -139.839845 0.889496 BFGS: 179 11:31:00 -140.067159 1.378303 BFGS: 180 11:31:00 -140.377744 1.781452 BFGS: 181 11:31:01 -140.744697 2.044911 BFGS: 182 11:31:01 -141.137649 2.172293 BFGS: 183 11:31:01 -141.501023 2.195097 BFGS: 184 11:31:01 -141.699190 2.171065 BFGS: 185 11:31:02 -141.904774 2.130644 BFGS: 186 11:31:02 -142.164678 2.053400 BFGS: 187 11:31:02 -142.452683 1.930641 BFGS: 188 11:31:03 -142.759570 1.746838 BFGS: 189 11:31:03 -143.023772 1.528254 BFGS: 190 11:31:03 -143.240980 1.285719 BFGS: 191 11:31:04 -143.411041 1.036586 BFGS: 192 11:31:04 -143.539103 0.801917 BFGS: 193 11:31:04 -143.634849 0.602400 BFGS: 194 11:31:04 -143.709738 0.445892 BFGS: 195 11:31:05 -143.773474 0.323279 BFGS: 196 11:31:05 -143.831581 0.214746 BFGS: 197 11:31:05 -143.885848 0.280314 BFGS: 198 11:31:05 -143.935882 0.352577 BFGS: 199 11:31:05 -143.981346 0.398731 BFGS: 200 11:31:06 -144.020630 0.415443 BFGS: 201 11:31:06 -144.054549 0.407804 BFGS: 202 11:31:06 -144.083997 0.387591 BFGS: 203 11:31:06 -144.111061 0.357992 BFGS: 204 11:31:06 -144.135975 0.327970 BFGS: 205 11:31:06 -144.160705 0.294914 BFGS: 206 11:31:06 -144.184805 0.276478 BFGS: 207 11:31:06 -144.209829 0.273704 BFGS: 208 11:31:07 -144.234599 0.271251 BFGS: 209 11:31:07 -144.260478 0.266383 BFGS: 210 11:31:07 -144.285911 0.262950 BFGS: 211 11:31:07 -144.312377 0.260905 BFGS: 212 11:31:07 -144.338014 0.260134 BFGS: 213 11:31:07 -144.364360 0.257366 BFGS: 214 11:31:07 -144.389136 0.253072 BFGS: 215 11:31:08 -144.414564 0.247169 BFGS: 216 11:31:08 -144.438031 0.240339 BFGS: 217 11:31:08 -144.462530 0.231937 BFGS: 218 11:31:08 -144.484472 0.223129 BFGS: 219 11:31:08 -144.507839 0.212546 BFGS: 220 11:31:09 -144.528027 0.202060 BFGS: 221 11:31:09 -144.549691 0.189569 BFGS: 222 11:31:09 -144.567940 0.177484 BFGS: 223 11:31:09 -144.587055 0.163432 BFGS: 224 11:31:09 -144.603010 0.149716 BFGS: 225 11:31:09 -144.618838 0.134327 BFGS: 226 11:31:09 -144.631845 0.118905 BFGS: 227 11:31:09 -144.643826 0.101913 BFGS: 228 11:31:10 -144.653173 0.084045 BFGS: 229 11:31:10 -144.660555 0.064533 BFGS: 230 11:31:10 -144.665709 0.065509 BFGS: 231 11:31:10 -144.669001 0.083931 BFGS: 232 11:31:11 -144.671006 0.067386 BFGS: 233 11:31:11 -144.673704 0.064062 BFGS: 234 11:31:11 -144.676491 0.096290 BFGS: 235 11:31:11 -144.680168 0.118588 BFGS: 236 11:31:12 -144.685297 0.145274 BFGS: 237 11:31:12 -144.692787 0.128555 BFGS: 238 11:31:12 -144.704371 0.111253 BFGS: 239 11:31:12 -144.714633 0.109153 BFGS: 240 11:31:12 -144.720919 0.089245 BFGS: 241 11:31:12 -144.724963 0.064614 BFGS: 242 11:31:12 -144.726840 0.042853 BFGS: 243 11:31:12 -144.727768 0.037956 BFGS: 244 11:31:13 -144.729734 0.033383 BFGS: 245 11:31:13 -144.730618 0.025340 BFGS: 246 11:31:13 -144.730959 0.025344 BFGS: 247 11:31:13 -144.731095 0.024664 BFGS: 248 11:31:13 -144.731382 0.023015 BFGS: 249 11:31:13 -144.731981 0.028370 BFGS: 250 11:31:14 -144.733230 0.051159 BFGS: 251 11:31:14 -144.735124 0.066661 BFGS: 252 11:31:14 -144.736846 0.056088 BFGS: 253 11:31:14 -144.737604 0.027548 BFGS: 254 11:31:15 -144.737809 0.016259 BFGS: 255 11:31:15 -144.737893 0.016361 BFGS: 256 11:31:15 -144.737994 0.016455 BFGS: 257 11:31:15 -144.738136 0.021011 BFGS: 258 11:31:16 -144.738394 0.031097 BFGS: 259 11:31:16 -144.738911 0.042810 BFGS: 260 11:31:16 -144.739971 0.055230 BFGS: 261 11:31:16 -144.741770 0.060742 BFGS: 262 11:31:17 -144.743742 0.046865 BFGS: 263 11:31:17 -144.744775 0.021059 BFGS: 264 11:31:17 -144.745003 0.007713 BFGS: 265 11:31:17 -144.745050 0.006508 BFGS: 266 11:31:17 -144.745077 0.007651 BFGS: 267 11:31:18 -144.745088 0.007672 BFGS: 268 11:31:18 -144.745113 0.011889 BFGS: 269 11:31:18 -144.745124 0.013491 BFGS: 270 11:31:18 -144.745168 0.018062 BFGS: 271 11:31:18 -144.745235 0.021436 BFGS: 272 11:31:18 -144.745365 0.022459 BFGS: 273 11:31:19 -144.745502 0.016456 BFGS: 274 11:31:19 -144.745577 0.006223 BFGS: 275 11:31:19 -144.745592 0.001435 BFGS: 276 11:31:20 -144.745593 0.001208 BFGS: 277 11:31:20 -144.745593 0.001193 BFGS: 278 11:31:20 -144.745593 0.001174 BFGS: 279 11:31:20 -144.745593 0.001142 BFGS: 280 11:31:20 -144.745593 0.001088 BFGS: 281 11:31:21 -144.745594 0.001230 BFGS: 282 11:31:21 -144.745595 0.001942 BFGS: 283 11:31:21 -144.745598 0.002592 BFGS: 284 11:31:21 -144.745602 0.002492 BFGS: 285 11:31:21 -144.745605 0.001341 BFGS: 286 11:31:22 -144.745605 0.000301 BFGS: 287 11:31:22 -144.745605 0.000038 BFGS: 288 11:31:22 -144.745605 0.000014 BFGS: 289 11:31:22 -144.745605 0.000006 BFGS: 290 11:31:22 -144.745605 0.000001 BFGS: 291 11:31:22 -144.745605 0.000000 BFGS: 292 11:31:22 -144.745605 0.000000 BFGS: 293 11:31:23 -144.745605 0.000000 BFGS: 294 11:31:23 -144.745605 0.000000 BFGS: 295 11:31:23 -144.745605 0.000000 Minimization converged after 295 steps. Maximum force component: 4.7449278672839776e-09 eV/Angstrom Maximum stress component: 2.594167604836582e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[7.98414656e-01 0.00000000e+00 1.45636880e-01] [2.98414656e-01 5.00000000e-01 1.45636880e-01] [4.96825398e-02 4.85036143e-33 6.35714305e-02] [5.49682540e-01 5.00000000e-01 6.35714305e-02] [6.30524410e-01 0.00000000e+00 9.77746634e-01] [1.30524410e-01 5.00000000e-01 9.77746634e-01] [2.33550358e-01 9.70072285e-33 9.14105915e-01] [7.33550358e-01 5.00000000e-01 9.14105915e-01] [7.88357006e-01 3.23357428e-33 8.02245897e-01] [2.88357006e-01 5.00000000e-01 8.02245897e-01] [3.96233398e-02 4.85036143e-32 7.20178897e-01] [5.39623340e-01 5.00000000e-01 7.20178897e-01] [2.90879164e-01 3.71861043e-32 6.38101388e-01] [7.90879164e-01 5.00000000e-01 6.38101388e-01] [5.42135099e-01 0.00000000e+00 5.56023990e-01] [4.21350990e-02 5.00000000e-01 5.56023990e-01] [7.93391033e-01 0.00000000e+00 4.73946591e-01] [2.93391033e-01 5.00000000e-01 4.73946591e-01] [4.46469677e-02 1.13175100e-32 3.91869192e-01] [5.44646968e-01 5.00000000e-01 3.91869192e-01] [2.95902902e-01 0.00000000e+00 3.09791793e-01] [7.95902902e-01 5.00000000e-01 3.09791793e-01] [5.47158837e-01 0.00000000e+00 2.27714395e-01] [4.71588375e-02 5.00000000e-01 2.27714395e-01] [4.76519583e-01 0.00000000e+00 8.23741807e-01] [9.76519583e-01 5.00000000e-01 8.23741807e-01] [5.43368033e-01 0.00000000e+00 8.90590257e-01] [4.33680332e-02 5.00000000e-01 8.90590257e-01] [7.26976481e-01 0.00000000e+00 7.40865372e-01] [2.26976481e-01 5.00000000e-01 7.40865372e-01] [9.78238690e-01 1.61678714e-33 6.58794247e-01] [4.78238690e-01 5.00000000e-01 6.58794247e-01] [2.29494568e-01 0.00000000e+00 5.76716792e-01] [7.29494568e-01 5.00000000e-01 5.76716792e-01] [4.80750503e-01 1.61678714e-33 4.94639394e-01] [9.80750503e-01 5.00000000e-01 4.94639394e-01] [7.32006437e-01 0.00000000e+00 4.12561995e-01] [2.32006437e-01 5.00000000e-01 4.12561995e-01] [9.83262371e-01 0.00000000e+00 3.30484596e-01] [4.83262371e-01 5.00000000e-01 3.30484596e-01] [2.34518306e-01 0.00000000e+00 2.48407197e-01] [7.34518306e-01 5.00000000e-01 2.48407197e-01] [4.85774215e-01 0.00000000e+00 1.66329772e-01] [9.85774215e-01 5.00000000e-01 1.66329772e-01] [7.37033213e-01 0.00000000e+00 8.42554365e-02] [2.37033213e-01 5.00000000e-01 8.42554365e-02] [9.87791230e-01 2.68411928e-33 1.68012102e-03] [4.87791230e-01 5.00000000e-01 1.68012102e-03]] cellpar = Cell([[6.602345201242903, -3.898859177290902e-17, -0.0018530782172552875], [-2.3193981175125288e-17, 3.8118659298618622, -7.75428631464513e-18], [-6.591637466345577, -3.262069986270703e-17, 38.1525175456623]]) forces = [[ 4.74492787e-09 -2.63913574e-26 -8.69804233e-10] [ 4.74492787e-09 -2.63913574e-26 -8.69804233e-10] [-1.10555708e-09 6.11627765e-27 2.20177335e-10] [-1.10555708e-09 6.11627765e-27 2.20177335e-10] [ 1.36724839e-09 -8.39684797e-27 1.71789071e-10] [ 1.36724839e-09 -8.39684797e-27 1.71789071e-10] [ 5.54017840e-10 -5.02753078e-27 9.36151916e-10] [ 5.54017840e-10 -5.02753078e-27 9.36151916e-10] [-1.58437082e-09 6.92709482e-27 1.29568359e-09] [-1.58437082e-09 6.92709482e-27 1.29568359e-09] [-1.34911050e-09 3.95138829e-27 2.14155439e-09] [-1.34911050e-09 3.95138829e-27 2.14155439e-09] [-1.22225870e-09 2.57989406e-27 2.47340302e-09] [-1.22225870e-09 2.57989406e-27 2.47340302e-09] [-3.09960242e-10 -1.73399121e-27 1.90073383e-09] [-3.09960242e-10 -1.73399121e-27 1.90073383e-09] [ 3.28919750e-09 -2.11359451e-26 9.12165263e-10] [ 3.28919750e-09 -2.11359451e-26 9.12165263e-10] [-6.69018532e-10 3.95811806e-27 -3.75119807e-12] [-6.69018532e-10 3.95811806e-27 -3.75119807e-12] [ 3.93559409e-10 -2.21763767e-27 -5.68648017e-11] [ 3.93559409e-10 -2.21763767e-27 -5.68648017e-11] [-1.54840808e-09 9.71864823e-27 -3.06115116e-10] [-1.54840808e-09 9.71864823e-27 -3.06115116e-10] [ 9.64791455e-10 -5.01404892e-27 -3.64628065e-10] [ 9.64791455e-10 -5.01404892e-27 -3.64628065e-10] [-3.02589467e-10 3.80053974e-27 -1.07366837e-09] [-3.02589467e-10 3.80053974e-27 -1.07366837e-09] [ 1.79707012e-09 -7.05325417e-27 -1.89823504e-09] [ 1.79707012e-09 -7.05325417e-27 -1.89823504e-09] [ 1.28238607e-09 -3.91307522e-27 -1.95185837e-09] [ 1.28238607e-09 -3.91307522e-27 -1.95185837e-09] [ 7.93850364e-10 3.72713773e-28 -2.69870323e-09] [ 7.93850364e-10 3.72713773e-28 -2.69870323e-09] [-3.53838747e-09 2.32570040e-26 -1.25844372e-09] [-3.53838747e-09 2.32570040e-26 -1.25844372e-09] [ 4.37127941e-10 -1.13245490e-27 -7.72723462e-10] [ 4.37127941e-10 -1.13245490e-27 -7.72723462e-10] [-3.67124029e-10 1.60389305e-27 3.00884050e-10] [-3.67124029e-10 1.60389305e-27 3.00884050e-10] [ 2.01461983e-09 -1.17610743e-26 -7.29718300e-11] [ 2.01461983e-09 -1.17610743e-26 -7.29718300e-11] [-4.54556453e-09 2.65900980e-26 1.36002678e-10] [-4.54556453e-09 2.65900980e-26 1.36002678e-10] [ 2.87503358e-10 -2.51402209e-27 4.35164196e-10] [ 2.87503358e-10 -2.51402209e-27 4.35164196e-10] [-1.38395049e-09 7.41556741e-27 4.04058939e-10] [-1.38395049e-09 7.41556741e-27 4.04058939e-10]] stress = [-6.46817978e-12 2.59416760e-11 -1.09375701e-11 1.31404253e-28 3.70706899e-12 -1.14761563e-28] energy per atom = -3.015533444396516 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_mC48_8_12a_12a, while relaxed is AB_hP24_156_4a4b4c_5a4b3c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.