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 16:10:57 -138.334100 3.4662 BFGS: 1 16:10:57 -138.774491 2.2623 BFGS: 2 16:10:57 -139.033509 1.3417 BFGS: 3 16:10:57 -139.183904 0.7442 BFGS: 4 16:10:57 -139.277113 0.8392 BFGS: 5 16:10:57 -139.338600 0.6803 BFGS: 6 16:10:57 -139.383874 0.3605 BFGS: 7 16:10:57 -139.418523 0.4498 BFGS: 8 16:10:57 -139.447324 0.4840 BFGS: 9 16:10:57 -139.475703 0.4515 BFGS: 10 16:10:57 -139.504081 0.4012 BFGS: 11 16:10:57 -139.524239 0.2127 BFGS: 12 16:10:58 -139.535992 0.2380 BFGS: 13 16:10:58 -139.546201 0.2508 BFGS: 14 16:10:58 -139.559448 0.2594 BFGS: 15 16:10:58 -139.572192 0.2368 BFGS: 16 16:10:58 -139.580811 0.1520 BFGS: 17 16:10:58 -139.585839 0.1279 BFGS: 18 16:10:58 -139.590286 0.1570 BFGS: 19 16:10:58 -139.595365 0.1899 BFGS: 20 16:10:58 -139.599932 0.1410 BFGS: 21 16:10:58 -139.602779 0.0907 BFGS: 22 16:10:58 -139.604413 0.0631 BFGS: 23 16:10:58 -139.605736 0.0585 BFGS: 24 16:10:58 -139.607085 0.0653 BFGS: 25 16:10:58 -139.608362 0.0786 BFGS: 26 16:10:58 -139.609324 0.0690 BFGS: 27 16:10:58 -139.609963 0.0346 BFGS: 28 16:10:58 -139.610447 0.0349 BFGS: 29 16:10:58 -139.610901 0.0430 BFGS: 30 16:10:58 -139.611353 0.0497 BFGS: 31 16:10:58 -139.611730 0.0348 BFGS: 32 16:10:58 -139.611950 0.0248 BFGS: 33 16:10:58 -139.612041 0.0128 BFGS: 34 16:10:58 -139.612079 0.0081 BFGS: 35 16:10:58 -139.612106 0.0098 BFGS: 36 16:10:58 -139.612133 0.0105 BFGS: 37 16:10:58 -139.612158 0.0088 BFGS: 38 16:10:58 -139.612177 0.0073 BFGS: 39 16:10:58 -139.612190 0.0072 BFGS: 40 16:10:58 -139.612201 0.0075 BFGS: 41 16:10:58 -139.612214 0.0075 BFGS: 42 16:10:58 -139.612230 0.0074 BFGS: 43 16:10:59 -139.612249 0.0083 BFGS: 44 16:10:59 -139.612266 0.0069 BFGS: 45 16:10:59 -139.612279 0.0054 BFGS: 46 16:10:59 -139.612291 0.0062 BFGS: 47 16:10:59 -139.612303 0.0072 BFGS: 48 16:10:59 -139.612320 0.0082 BFGS: 49 16:10:59 -139.612337 0.0070 BFGS: 50 16:10:59 -139.612350 0.0055 BFGS: 51 16:10:59 -139.612359 0.0042 BFGS: 52 16:10:59 -139.612366 0.0044 BFGS: 53 16:10:59 -139.612373 0.0046 BFGS: 54 16:10:59 -139.612383 0.0052 BFGS: 55 16:10:59 -139.612392 0.0053 BFGS: 56 16:10:59 -139.612399 0.0046 BFGS: 57 16:10:59 -139.612403 0.0041 BFGS: 58 16:10:59 -139.612408 0.0046 BFGS: 59 16:10:59 -139.612415 0.0048 BFGS: 60 16:10:59 -139.612424 0.0056 BFGS: 61 16:10:59 -139.612433 0.0049 BFGS: 62 16:10:59 -139.612439 0.0036 BFGS: 63 16:10:59 -139.612442 0.0026 BFGS: 64 16:10:59 -139.612444 0.0027 BFGS: 65 16:10:59 -139.612446 0.0031 BFGS: 66 16:10:59 -139.612450 0.0037 BFGS: 67 16:10:59 -139.612456 0.0049 BFGS: 68 16:11:00 -139.612465 0.0050 BFGS: 69 16:11:00 -139.612476 0.0065 BFGS: 70 16:11:00 -139.612489 0.0073 BFGS: 71 16:11:00 -139.612503 0.0069 BFGS: 72 16:11:00 -139.612518 0.0067 BFGS: 73 16:11:00 -139.612533 0.0057 BFGS: 74 16:11:00 -139.612544 0.0054 BFGS: 75 16:11:00 -139.612551 0.0048 BFGS: 76 16:11:00 -139.612555 0.0039 BFGS: 77 16:11:00 -139.612559 0.0031 BFGS: 78 16:11:00 -139.612562 0.0035 BFGS: 79 16:11:00 -139.612565 0.0023 BFGS: 80 16:11:00 -139.612566 0.0011 BFGS: 81 16:11:00 -139.612566 0.0005 BFGS: 82 16:11:00 -139.612566 0.0003 BFGS: 83 16:11:00 -139.612566 0.0003 BFGS: 84 16:11:00 -139.612566 0.0004 BFGS: 85 16:11:00 -139.612566 0.0006 BFGS: 86 16:11:00 -139.612566 0.0008 BFGS: 87 16:11:00 -139.612567 0.0011 BFGS: 88 16:11:00 -139.612567 0.0011 BFGS: 89 16:11:00 -139.612567 0.0006 BFGS: 90 16:11:00 -139.612568 0.0004 BFGS: 91 16:11:00 -139.612568 0.0004 BFGS: 92 16:11:00 -139.612568 0.0003 BFGS: 93 16:11:00 -139.612568 0.0004 BFGS: 94 16:11:00 -139.612568 0.0006 BFGS: 95 16:11:00 -139.612568 0.0008 BFGS: 96 16:11:00 -139.612568 0.0007 BFGS: 97 16:11:01 -139.612568 0.0003 BFGS: 98 16:11:01 -139.612568 0.0002 BFGS: 99 16:11:01 -139.612568 0.0002 BFGS: 100 16:11:01 -139.612568 0.0001 BFGS: 101 16:11:01 -139.612568 0.0002 BFGS: 102 16:11:01 -139.612568 0.0003 BFGS: 103 16:11:01 -139.612568 0.0003 BFGS: 104 16:11:01 -139.612568 0.0002 BFGS: 105 16:11:01 -139.612568 0.0002 BFGS: 106 16:11:01 -139.612568 0.0001 BFGS: 107 16:11:01 -139.612568 0.0002 BFGS: 108 16:11:01 -139.612568 0.0003 BFGS: 109 16:11:01 -139.612568 0.0003 BFGS: 110 16:11:01 -139.612568 0.0002 BFGS: 111 16:11:01 -139.612568 0.0001 BFGS: 112 16:11:01 -139.612568 0.0001 BFGS: 113 16:11:01 -139.612568 0.0001 BFGS: 114 16:11:01 -139.612568 0.0001 BFGS: 115 16:11:02 -139.612568 0.0001 BFGS: 116 16:11:02 -139.612568 0.0002 BFGS: 117 16:11:02 -139.612569 0.0002 BFGS: 118 16:11:02 -139.612569 0.0001 BFGS: 119 16:11:02 -139.612569 0.0001 BFGS: 120 16:11:02 -139.612569 0.0001 BFGS: 121 16:11:02 -139.612569 0.0001 BFGS: 122 16:11:02 -139.612569 0.0001 BFGS: 123 16:11:02 -139.612569 0.0001 BFGS: 124 16:11:02 -139.612569 0.0002 BFGS: 125 16:11:02 -139.612569 0.0003 BFGS: 126 16:11:02 -139.612569 0.0003 BFGS: 127 16:11:02 -139.612569 0.0003 BFGS: 128 16:11:02 -139.612569 0.0002 BFGS: 129 16:11:02 -139.612569 0.0001 BFGS: 130 16:11:02 -139.612569 0.0001 BFGS: 131 16:11:02 -139.612569 0.0002 BFGS: 132 16:11:02 -139.612569 0.0004 BFGS: 133 16:11:02 -139.612569 0.0007 BFGS: 134 16:11:02 -139.612569 0.0011 BFGS: 135 16:11:02 -139.612569 0.0013 BFGS: 136 16:11:02 -139.612569 0.0011 BFGS: 137 16:11:03 -139.612570 0.0006 BFGS: 138 16:11:03 -139.612570 0.0003 BFGS: 139 16:11:03 -139.612570 0.0005 BFGS: 140 16:11:03 -139.612570 0.0009 BFGS: 141 16:11:03 -139.612570 0.0015 BFGS: 142 16:11:03 -139.612571 0.0026 BFGS: 143 16:11:03 -139.612573 0.0057 BFGS: 144 16:11:03 -139.612576 0.0254 BFGS: 145 16:11:03 -139.612591 0.0154 BFGS: 146 16:11:03 -139.612623 0.0209 BFGS: 147 16:11:03 -139.612929 0.0229 BFGS: 148 16:11:03 -139.613369 0.0435 BFGS: 149 16:11:03 -139.613590 0.0874 BFGS: 150 16:11:03 -139.614162 0.0667 BFGS: 151 16:11:03 -139.615027 0.0654 BFGS: 152 16:11:03 -139.616110 0.0534 BFGS: 153 16:11:03 -139.617049 0.0577 BFGS: 154 16:11:03 -139.618348 0.0730 BFGS: 155 16:11:03 -139.619035 0.0854 BFGS: 156 16:11:03 -139.620008 0.0914 BFGS: 157 16:11:03 -139.621622 0.0838 BFGS: 158 16:11:03 -139.623474 0.0584 BFGS: 159 16:11:03 -139.624483 0.0323 BFGS: 160 16:11:03 -139.624630 0.0912 BFGS: 161 16:11:03 -139.625292 0.0330 BFGS: 162 16:11:03 -139.625529 0.0330 BFGS: 163 16:11:03 -139.626177 0.0323 BFGS: 164 16:11:03 -139.628450 0.0278 BFGS: 165 16:11:03 -139.631167 0.0255 BFGS: 166 16:11:03 -139.633765 0.0293 BFGS: 167 16:11:03 -139.635394 0.0290 BFGS: 168 16:11:03 -139.636554 0.0269 BFGS: 169 16:11:03 -139.637154 0.0235 BFGS: 170 16:11:04 -139.637320 0.0233 BFGS: 171 16:11:04 -139.637630 0.0183 BFGS: 172 16:11:04 -139.637862 0.0212 BFGS: 173 16:11:04 -139.638158 0.0338 BFGS: 174 16:11:04 -139.638754 0.0467 BFGS: 175 16:11:04 -139.640113 0.0557 BFGS: 176 16:11:04 -139.652853 0.1274 BFGS: 177 16:11:04 -139.708426 0.4368 BFGS: 178 16:11:04 -139.839845 0.8895 BFGS: 179 16:11:04 -140.067159 1.3783 BFGS: 180 16:11:04 -140.377744 1.7815 BFGS: 181 16:11:04 -140.744697 2.0449 BFGS: 182 16:11:04 -141.137649 2.1723 BFGS: 183 16:11:04 -141.501023 2.1951 BFGS: 184 16:11:04 -141.699190 2.1711 BFGS: 185 16:11:04 -141.904774 2.1306 BFGS: 186 16:11:04 -142.164678 2.0534 BFGS: 187 16:11:04 -142.452683 1.9306 BFGS: 188 16:11:04 -142.759570 1.7468 BFGS: 189 16:11:04 -143.023772 1.5283 BFGS: 190 16:11:04 -143.240980 1.2857 BFGS: 191 16:11:04 -143.411041 1.0366 BFGS: 192 16:11:04 -143.539103 0.8019 BFGS: 193 16:11:04 -143.634849 0.6024 BFGS: 194 16:11:04 -143.709738 0.4459 BFGS: 195 16:11:04 -143.773474 0.3233 BFGS: 196 16:11:04 -143.831581 0.2147 BFGS: 197 16:11:04 -143.885848 0.2803 BFGS: 198 16:11:04 -143.935882 0.3526 BFGS: 199 16:11:05 -143.981346 0.3987 BFGS: 200 16:11:05 -144.020630 0.4154 BFGS: 201 16:11:05 -144.054549 0.4078 BFGS: 202 16:11:05 -144.083997 0.3876 BFGS: 203 16:11:05 -144.111061 0.3580 BFGS: 204 16:11:05 -144.135975 0.3280 BFGS: 205 16:11:05 -144.160705 0.2949 BFGS: 206 16:11:05 -144.184805 0.2765 BFGS: 207 16:11:05 -144.209829 0.2737 BFGS: 208 16:11:05 -144.234599 0.2713 BFGS: 209 16:11:05 -144.260478 0.2664 BFGS: 210 16:11:05 -144.285911 0.2629 BFGS: 211 16:11:05 -144.312377 0.2609 BFGS: 212 16:11:05 -144.338014 0.2601 BFGS: 213 16:11:05 -144.364360 0.2574 BFGS: 214 16:11:05 -144.389136 0.2531 BFGS: 215 16:11:05 -144.414564 0.2472 BFGS: 216 16:11:05 -144.438031 0.2403 BFGS: 217 16:11:05 -144.462530 0.2319 BFGS: 218 16:11:05 -144.484472 0.2231 BFGS: 219 16:11:05 -144.507839 0.2125 BFGS: 220 16:11:05 -144.528027 0.2021 BFGS: 221 16:11:05 -144.549691 0.1896 BFGS: 222 16:11:05 -144.567940 0.1775 BFGS: 223 16:11:05 -144.587055 0.1634 BFGS: 224 16:11:05 -144.603010 0.1497 BFGS: 225 16:11:05 -144.618838 0.1343 BFGS: 226 16:11:05 -144.631845 0.1189 BFGS: 227 16:11:05 -144.643826 0.1019 BFGS: 228 16:11:05 -144.653173 0.0840 BFGS: 229 16:11:05 -144.660555 0.0645 BFGS: 230 16:11:05 -144.665709 0.0655 BFGS: 231 16:11:05 -144.669001 0.0839 BFGS: 232 16:11:05 -144.671006 0.0674 BFGS: 233 16:11:05 -144.673704 0.0641 BFGS: 234 16:11:05 -144.676491 0.0963 BFGS: 235 16:11:05 -144.680168 0.1186 BFGS: 236 16:11:05 -144.685297 0.1453 BFGS: 237 16:11:05 -144.692787 0.1286 BFGS: 238 16:11:05 -144.704371 0.1113 BFGS: 239 16:11:05 -144.714633 0.1092 BFGS: 240 16:11:05 -144.720919 0.0892 BFGS: 241 16:11:05 -144.724963 0.0646 BFGS: 242 16:11:05 -144.726840 0.0429 BFGS: 243 16:11:05 -144.727768 0.0380 BFGS: 244 16:11:05 -144.729734 0.0334 BFGS: 245 16:11:05 -144.730618 0.0253 BFGS: 246 16:11:05 -144.730959 0.0253 BFGS: 247 16:11:05 -144.731095 0.0247 BFGS: 248 16:11:05 -144.731382 0.0230 BFGS: 249 16:11:05 -144.731981 0.0284 BFGS: 250 16:11:05 -144.733230 0.0512 BFGS: 251 16:11:05 -144.735124 0.0667 BFGS: 252 16:11:05 -144.736846 0.0561 BFGS: 253 16:11:05 -144.737604 0.0275 BFGS: 254 16:11:05 -144.737809 0.0163 BFGS: 255 16:11:05 -144.737893 0.0164 BFGS: 256 16:11:05 -144.737994 0.0165 BFGS: 257 16:11:05 -144.738136 0.0210 BFGS: 258 16:11:05 -144.738394 0.0311 BFGS: 259 16:11:05 -144.738911 0.0428 BFGS: 260 16:11:05 -144.739971 0.0552 BFGS: 261 16:11:06 -144.741770 0.0607 BFGS: 262 16:11:06 -144.743742 0.0469 BFGS: 263 16:11:06 -144.744775 0.0211 BFGS: 264 16:11:06 -144.745003 0.0077 BFGS: 265 16:11:06 -144.745050 0.0065 BFGS: 266 16:11:06 -144.745077 0.0077 BFGS: 267 16:11:06 -144.745088 0.0077 BFGS: 268 16:11:06 -144.745113 0.0119 BFGS: 269 16:11:06 -144.745124 0.0135 BFGS: 270 16:11:06 -144.745168 0.0181 BFGS: 271 16:11:06 -144.745235 0.0214 BFGS: 272 16:11:06 -144.745365 0.0225 BFGS: 273 16:11:06 -144.745502 0.0165 BFGS: 274 16:11:06 -144.745577 0.0062 BFGS: 275 16:11:06 -144.745592 0.0014 BFGS: 276 16:11:06 -144.745593 0.0012 BFGS: 277 16:11:06 -144.745593 0.0012 BFGS: 278 16:11:06 -144.745593 0.0012 BFGS: 279 16:11:06 -144.745593 0.0011 BFGS: 280 16:11:06 -144.745593 0.0011 BFGS: 281 16:11:06 -144.745594 0.0012 BFGS: 282 16:11:06 -144.745595 0.0019 BFGS: 283 16:11:06 -144.745598 0.0026 BFGS: 284 16:11:06 -144.745602 0.0025 BFGS: 285 16:11:06 -144.745605 0.0013 BFGS: 286 16:11:06 -144.745605 0.0003 BFGS: 287 16:11:06 -144.745605 0.0000 BFGS: 288 16:11:06 -144.745605 0.0000 BFGS: 289 16:11:06 -144.745605 0.0000 BFGS: 290 16:11:06 -144.745605 0.0000 BFGS: 291 16:11:06 -144.745605 0.0000 BFGS: 292 16:11:06 -144.745605 0.0000 BFGS: 293 16:11:06 -144.745605 0.0000 BFGS: 294 16:11:06 -144.745605 0.0000 BFGS: 295 16:11:06 -144.745605 0.0000 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.