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 12:26:21 -138.334100 3.466165 BFGS: 1 12:26:21 -138.774491 2.262270 BFGS: 2 12:26:22 -139.033509 1.341690 BFGS: 3 12:26:22 -139.183904 0.744237 BFGS: 4 12:26:22 -139.277113 0.839171 BFGS: 5 12:26:22 -139.338600 0.680343 BFGS: 6 12:26:22 -139.383874 0.360504 BFGS: 7 12:26:22 -139.418523 0.449788 BFGS: 8 12:26:22 -139.447324 0.484001 BFGS: 9 12:26:22 -139.475703 0.451531 BFGS: 10 12:26:22 -139.504081 0.401218 BFGS: 11 12:26:22 -139.524239 0.212736 BFGS: 12 12:26:22 -139.535992 0.238030 BFGS: 13 12:26:22 -139.546201 0.250764 BFGS: 14 12:26:22 -139.559448 0.259419 BFGS: 15 12:26:22 -139.572192 0.236815 BFGS: 16 12:26:22 -139.580811 0.151954 BFGS: 17 12:26:22 -139.585839 0.127891 BFGS: 18 12:26:22 -139.590286 0.156954 BFGS: 19 12:26:22 -139.595365 0.189912 BFGS: 20 12:26:22 -139.599932 0.140964 BFGS: 21 12:26:22 -139.602779 0.090676 BFGS: 22 12:26:22 -139.604413 0.063065 BFGS: 23 12:26:22 -139.605736 0.058541 BFGS: 24 12:26:22 -139.607085 0.065304 BFGS: 25 12:26:22 -139.608362 0.078635 BFGS: 26 12:26:23 -139.609324 0.068981 BFGS: 27 12:26:23 -139.609963 0.034576 BFGS: 28 12:26:23 -139.610447 0.034925 BFGS: 29 12:26:23 -139.610901 0.043045 BFGS: 30 12:26:23 -139.611353 0.049749 BFGS: 31 12:26:23 -139.611730 0.034821 BFGS: 32 12:26:23 -139.611950 0.024774 BFGS: 33 12:26:23 -139.612041 0.012801 BFGS: 34 12:26:23 -139.612079 0.008132 BFGS: 35 12:26:23 -139.612106 0.009757 BFGS: 36 12:26:23 -139.612133 0.010490 BFGS: 37 12:26:23 -139.612158 0.008771 BFGS: 38 12:26:23 -139.612177 0.007295 BFGS: 39 12:26:23 -139.612190 0.007229 BFGS: 40 12:26:23 -139.612201 0.007452 BFGS: 41 12:26:23 -139.612214 0.007516 BFGS: 42 12:26:23 -139.612230 0.007436 BFGS: 43 12:26:23 -139.612249 0.008346 BFGS: 44 12:26:23 -139.612266 0.006868 BFGS: 45 12:26:23 -139.612279 0.005401 BFGS: 46 12:26:23 -139.612291 0.006233 BFGS: 47 12:26:23 -139.612303 0.007173 BFGS: 48 12:26:23 -139.612320 0.008160 BFGS: 49 12:26:23 -139.612337 0.007033 BFGS: 50 12:26:23 -139.612350 0.005489 BFGS: 51 12:26:23 -139.612359 0.004186 BFGS: 52 12:26:23 -139.612366 0.004374 BFGS: 53 12:26:23 -139.612373 0.004649 BFGS: 54 12:26:23 -139.612383 0.005156 BFGS: 55 12:26:23 -139.612392 0.005290 BFGS: 56 12:26:23 -139.612399 0.004595 BFGS: 57 12:26:23 -139.612403 0.004057 BFGS: 58 12:26:23 -139.612408 0.004610 BFGS: 59 12:26:23 -139.612415 0.004836 BFGS: 60 12:26:23 -139.612424 0.005636 BFGS: 61 12:26:23 -139.612433 0.004856 BFGS: 62 12:26:23 -139.612439 0.003645 BFGS: 63 12:26:23 -139.612442 0.002578 BFGS: 64 12:26:23 -139.612444 0.002651 BFGS: 65 12:26:23 -139.612446 0.003143 BFGS: 66 12:26:23 -139.612450 0.003734 BFGS: 67 12:26:23 -139.612456 0.004880 BFGS: 68 12:26:23 -139.612465 0.004981 BFGS: 69 12:26:23 -139.612476 0.006549 BFGS: 70 12:26:23 -139.612489 0.007330 BFGS: 71 12:26:23 -139.612503 0.006878 BFGS: 72 12:26:23 -139.612518 0.006734 BFGS: 73 12:26:23 -139.612533 0.005706 BFGS: 74 12:26:24 -139.612544 0.005428 BFGS: 75 12:26:24 -139.612551 0.004824 BFGS: 76 12:26:24 -139.612555 0.003941 BFGS: 77 12:26:24 -139.612559 0.003146 BFGS: 78 12:26:24 -139.612562 0.003542 BFGS: 79 12:26:24 -139.612565 0.002298 BFGS: 80 12:26:24 -139.612566 0.001072 BFGS: 81 12:26:24 -139.612566 0.000462 BFGS: 82 12:26:24 -139.612566 0.000327 BFGS: 83 12:26:24 -139.612566 0.000314 BFGS: 84 12:26:24 -139.612566 0.000394 BFGS: 85 12:26:24 -139.612566 0.000593 BFGS: 86 12:26:24 -139.612566 0.000836 BFGS: 87 12:26:24 -139.612567 0.001143 BFGS: 88 12:26:24 -139.612567 0.001072 BFGS: 89 12:26:24 -139.612567 0.000595 BFGS: 90 12:26:24 -139.612568 0.000377 BFGS: 91 12:26:24 -139.612568 0.000350 BFGS: 92 12:26:24 -139.612568 0.000324 BFGS: 93 12:26:24 -139.612568 0.000374 BFGS: 94 12:26:25 -139.612568 0.000611 BFGS: 95 12:26:25 -139.612568 0.000805 BFGS: 96 12:26:25 -139.612568 0.000702 BFGS: 97 12:26:25 -139.612568 0.000325 BFGS: 98 12:26:25 -139.612568 0.000161 BFGS: 99 12:26:25 -139.612568 0.000154 BFGS: 100 12:26:25 -139.612568 0.000145 BFGS: 101 12:26:25 -139.612568 0.000174 BFGS: 102 12:26:25 -139.612568 0.000269 BFGS: 103 12:26:25 -139.612568 0.000297 BFGS: 104 12:26:25 -139.612568 0.000200 BFGS: 105 12:26:25 -139.612568 0.000155 BFGS: 106 12:26:25 -139.612568 0.000147 BFGS: 107 12:26:25 -139.612568 0.000158 BFGS: 108 12:26:25 -139.612568 0.000258 BFGS: 109 12:26:25 -139.612568 0.000313 BFGS: 110 12:26:25 -139.612568 0.000245 BFGS: 111 12:26:25 -139.612568 0.000107 BFGS: 112 12:26:25 -139.612568 0.000071 BFGS: 113 12:26:25 -139.612568 0.000068 BFGS: 114 12:26:25 -139.612568 0.000092 BFGS: 115 12:26:25 -139.612568 0.000136 BFGS: 116 12:26:25 -139.612568 0.000184 BFGS: 117 12:26:25 -139.612569 0.000200 BFGS: 118 12:26:26 -139.612569 0.000144 BFGS: 119 12:26:26 -139.612569 0.000078 BFGS: 120 12:26:26 -139.612569 0.000062 BFGS: 121 12:26:26 -139.612569 0.000060 BFGS: 122 12:26:26 -139.612569 0.000076 BFGS: 123 12:26:26 -139.612569 0.000128 BFGS: 124 12:26:26 -139.612569 0.000216 BFGS: 125 12:26:26 -139.612569 0.000312 BFGS: 126 12:26:26 -139.612569 0.000346 BFGS: 127 12:26:26 -139.612569 0.000266 BFGS: 128 12:26:26 -139.612569 0.000154 BFGS: 129 12:26:26 -139.612569 0.000113 BFGS: 130 12:26:26 -139.612569 0.000114 BFGS: 131 12:26:26 -139.612569 0.000212 BFGS: 132 12:26:26 -139.612569 0.000404 BFGS: 133 12:26:26 -139.612569 0.000699 BFGS: 134 12:26:26 -139.612569 0.001060 BFGS: 135 12:26:27 -139.612569 0.001301 BFGS: 136 12:26:27 -139.612569 0.001125 BFGS: 137 12:26:27 -139.612570 0.000601 BFGS: 138 12:26:27 -139.612570 0.000314 BFGS: 139 12:26:27 -139.612570 0.000525 BFGS: 140 12:26:27 -139.612570 0.000913 BFGS: 141 12:26:27 -139.612570 0.001510 BFGS: 142 12:26:27 -139.612571 0.002637 BFGS: 143 12:26:27 -139.612573 0.005714 BFGS: 144 12:26:27 -139.612576 0.025404 BFGS: 145 12:26:27 -139.612591 0.015430 BFGS: 146 12:26:27 -139.612623 0.020945 BFGS: 147 12:26:27 -139.612929 0.022888 BFGS: 148 12:26:27 -139.613369 0.043506 BFGS: 149 12:26:28 -139.613590 0.087395 BFGS: 150 12:26:28 -139.614162 0.066705 BFGS: 151 12:26:28 -139.615027 0.065421 BFGS: 152 12:26:28 -139.616110 0.053419 BFGS: 153 12:26:28 -139.617049 0.057655 BFGS: 154 12:26:28 -139.618348 0.072995 BFGS: 155 12:26:28 -139.619035 0.085415 BFGS: 156 12:26:28 -139.620008 0.091352 BFGS: 157 12:26:28 -139.621622 0.083818 BFGS: 158 12:26:28 -139.623474 0.058430 BFGS: 159 12:26:28 -139.624483 0.032316 BFGS: 160 12:26:28 -139.624630 0.091197 BFGS: 161 12:26:28 -139.625292 0.033037 BFGS: 162 12:26:29 -139.625529 0.032952 BFGS: 163 12:26:29 -139.626177 0.032281 BFGS: 164 12:26:29 -139.628450 0.027814 BFGS: 165 12:26:29 -139.631167 0.025506 BFGS: 166 12:26:29 -139.633765 0.029271 BFGS: 167 12:26:29 -139.635394 0.028954 BFGS: 168 12:26:29 -139.636554 0.026898 BFGS: 169 12:26:29 -139.637154 0.023511 BFGS: 170 12:26:29 -139.637320 0.023261 BFGS: 171 12:26:29 -139.637630 0.018300 BFGS: 172 12:26:29 -139.637862 0.021203 BFGS: 173 12:26:29 -139.638159 0.033801 BFGS: 174 12:26:29 -139.638754 0.046677 BFGS: 175 12:26:29 -139.640113 0.055659 BFGS: 176 12:26:29 -139.652857 0.127466 BFGS: 177 12:26:29 -139.708439 0.436847 BFGS: 178 12:26:29 -139.839870 0.889567 BFGS: 179 12:26:29 -140.067196 1.378365 BFGS: 180 12:26:30 -140.377789 1.781497 BFGS: 181 12:26:30 -140.744746 2.044936 BFGS: 182 12:26:30 -141.137701 2.172303 BFGS: 183 12:26:30 -141.501044 2.195097 BFGS: 184 12:26:30 -141.699289 2.171054 BFGS: 185 12:26:30 -141.904840 2.130626 BFGS: 186 12:26:30 -142.164729 2.053374 BFGS: 187 12:26:30 -142.452734 1.930601 BFGS: 188 12:26:30 -142.759602 1.746793 BFGS: 189 12:26:30 -143.023784 1.528214 BFGS: 190 12:26:30 -143.240975 1.285693 BFGS: 191 12:26:30 -143.411021 1.036587 BFGS: 192 12:26:30 -143.539074 0.801954 BFGS: 193 12:26:30 -143.634819 0.602478 BFGS: 194 12:26:30 -143.709713 0.446000 BFGS: 195 12:26:30 -143.773457 0.323395 BFGS: 196 12:26:30 -143.831573 0.214846 BFGS: 197 12:26:30 -143.885848 0.280279 BFGS: 198 12:26:30 -143.935888 0.352545 BFGS: 199 12:26:30 -143.981358 0.398704 BFGS: 200 12:26:30 -144.020646 0.415424 BFGS: 201 12:26:30 -144.054570 0.407795 BFGS: 202 12:26:30 -144.084021 0.387594 BFGS: 203 12:26:30 -144.111087 0.358007 BFGS: 204 12:26:30 -144.136002 0.327998 BFGS: 205 12:26:30 -144.160733 0.294956 BFGS: 206 12:26:30 -144.184833 0.276489 BFGS: 207 12:26:30 -144.209856 0.273722 BFGS: 208 12:26:31 -144.234624 0.271275 BFGS: 209 12:26:31 -144.260500 0.266412 BFGS: 210 12:26:31 -144.285931 0.262982 BFGS: 211 12:26:31 -144.312393 0.260855 BFGS: 212 12:26:31 -144.338027 0.260083 BFGS: 213 12:26:31 -144.364372 0.257315 BFGS: 214 12:26:31 -144.389146 0.253020 BFGS: 215 12:26:31 -144.414572 0.247117 BFGS: 216 12:26:31 -144.438037 0.240287 BFGS: 217 12:26:31 -144.462533 0.231886 BFGS: 218 12:26:31 -144.484471 0.223078 BFGS: 219 12:26:31 -144.507834 0.212497 BFGS: 220 12:26:31 -144.528018 0.202011 BFGS: 221 12:26:31 -144.549678 0.189524 BFGS: 222 12:26:31 -144.567923 0.177440 BFGS: 223 12:26:31 -144.587034 0.163393 BFGS: 224 12:26:31 -144.602986 0.149681 BFGS: 225 12:26:31 -144.618812 0.134299 BFGS: 226 12:26:31 -144.631818 0.118883 BFGS: 227 12:26:31 -144.643798 0.101899 BFGS: 228 12:26:31 -144.653147 0.084041 BFGS: 229 12:26:31 -144.660532 0.064541 BFGS: 230 12:26:31 -144.665690 0.065493 BFGS: 231 12:26:31 -144.668986 0.083922 BFGS: 232 12:26:31 -144.670995 0.067439 BFGS: 233 12:26:32 -144.673687 0.064203 BFGS: 234 12:26:32 -144.676474 0.096081 BFGS: 235 12:26:32 -144.680145 0.118329 BFGS: 236 12:26:32 -144.685268 0.145134 BFGS: 237 12:26:32 -144.692742 0.128536 BFGS: 238 12:26:32 -144.704317 0.111142 BFGS: 239 12:26:32 -144.714605 0.109177 BFGS: 240 12:26:32 -144.720900 0.089308 BFGS: 241 12:26:32 -144.724953 0.064710 BFGS: 242 12:26:32 -144.726839 0.042899 BFGS: 243 12:26:32 -144.727765 0.037926 BFGS: 244 12:26:32 -144.729734 0.033327 BFGS: 245 12:26:32 -144.730618 0.025340 BFGS: 246 12:26:32 -144.730959 0.025347 BFGS: 247 12:26:33 -144.731095 0.024667 BFGS: 248 12:26:33 -144.731382 0.023018 BFGS: 249 12:26:33 -144.731981 0.028354 BFGS: 250 12:26:33 -144.733230 0.051141 BFGS: 251 12:26:33 -144.735124 0.066640 BFGS: 252 12:26:33 -144.736847 0.056074 BFGS: 253 12:26:33 -144.737606 0.027544 BFGS: 254 12:26:33 -144.737810 0.016262 BFGS: 255 12:26:33 -144.737894 0.016364 BFGS: 256 12:26:33 -144.737995 0.016459 BFGS: 257 12:26:33 -144.738137 0.021025 BFGS: 258 12:26:33 -144.738395 0.031134 BFGS: 259 12:26:33 -144.738912 0.042876 BFGS: 260 12:26:33 -144.739972 0.055331 BFGS: 261 12:26:34 -144.741770 0.060878 BFGS: 262 12:26:34 -144.743744 0.047001 BFGS: 263 12:26:34 -144.744780 0.021117 BFGS: 264 12:26:34 -144.745009 0.007704 BFGS: 265 12:26:34 -144.745056 0.006469 BFGS: 266 12:26:34 -144.745082 0.007580 BFGS: 267 12:26:34 -144.745094 0.007616 BFGS: 268 12:26:34 -144.745118 0.011777 BFGS: 269 12:26:34 -144.745128 0.013340 BFGS: 270 12:26:34 -144.745170 0.017833 BFGS: 271 12:26:34 -144.745234 0.021203 BFGS: 272 12:26:34 -144.745360 0.022478 BFGS: 273 12:26:34 -144.745498 0.016895 BFGS: 274 12:26:35 -144.745577 0.006668 BFGS: 275 12:26:35 -144.745593 0.001544 BFGS: 276 12:26:35 -144.745594 0.001128 BFGS: 277 12:26:35 -144.745595 0.001114 BFGS: 278 12:26:35 -144.745595 0.001098 BFGS: 279 12:26:35 -144.745595 0.001068 BFGS: 280 12:26:35 -144.745595 0.001022 BFGS: 281 12:26:35 -144.745595 0.001084 BFGS: 282 12:26:35 -144.745596 0.001731 BFGS: 283 12:26:35 -144.745599 0.002376 BFGS: 284 12:26:35 -144.745602 0.002417 BFGS: 285 12:26:35 -144.745604 0.001431 BFGS: 286 12:26:35 -144.745605 0.000368 BFGS: 287 12:26:35 -144.745605 0.000044 BFGS: 288 12:26:35 -144.745605 0.000014 BFGS: 289 12:26:35 -144.745605 0.000006 BFGS: 290 12:26:35 -144.745605 0.000001 BFGS: 291 12:26:35 -144.745605 0.000000 BFGS: 292 12:26:35 -144.745605 0.000000 BFGS: 293 12:26:35 -144.745605 0.000000 BFGS: 294 12:26:35 -144.745605 0.000000 BFGS: 295 12:26:35 -144.745605 0.000000 Minimization converged after 295 steps. Maximum force component: 5.705426631141818e-09 eV/Angstrom Maximum stress component: 2.6102331618692066e-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 5.09287950e-32 1.45636880e-01] [2.98414656e-01 5.00000000e-01 1.45636880e-01] [4.96825398e-02 4.44616464e-33 6.35714305e-02] [5.49682540e-01 5.00000000e-01 6.35714305e-02] [6.30524409e-01 3.88028914e-32 9.77746634e-01] [1.30524409e-01 5.00000000e-01 9.77746634e-01] [2.33550358e-01 0.00000000e+00 9.14105915e-01] [7.33550358e-01 5.00000000e-01 9.14105915e-01] [7.88357006e-01 5.17371885e-32 8.02245897e-01] [2.88357006e-01 5.00000000e-01 8.02245897e-01] [3.96233398e-02 0.00000000e+00 7.20178897e-01] [5.39623340e-01 5.00000000e-01 7.20178897e-01] [2.90879164e-01 2.26350200e-32 6.38101388e-01] [7.90879164e-01 5.00000000e-01 6.38101388e-01] [5.42135099e-01 0.00000000e+00 5.56023990e-01] [4.21350989e-02 5.00000000e-01 5.56023990e-01] [7.93391033e-01 6.46714857e-33 4.73946591e-01] [2.93391033e-01 5.00000000e-01 4.73946591e-01] [4.46469677e-02 0.00000000e+00 3.91869192e-01] [5.44646968e-01 5.00000000e-01 3.91869192e-01] [2.95902902e-01 3.55693171e-32 3.09791793e-01] [7.95902902e-01 5.00000000e-01 3.09791793e-01] [5.47158837e-01 1.94014457e-32 2.27714395e-01] [4.71588374e-02 5.00000000e-01 2.27714395e-01] [4.76519583e-01 6.46714857e-33 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 2.91021686e-32 7.40865372e-01] [2.26976481e-01 5.00000000e-01 7.40865372e-01] [9.78238690e-01 3.23357428e-32 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 0.00000000e+00 4.94639394e-01] [9.80750503e-01 5.00000000e-01 4.94639394e-01] [7.32006437e-01 3.23357428e-32 4.12561995e-01] [2.32006437e-01 5.00000000e-01 4.12561995e-01] [9.83262371e-01 4.04196785e-32 3.30484596e-01] [4.83262371e-01 5.00000000e-01 3.30484596e-01] [2.34518306e-01 2.42518071e-32 2.48407197e-01] [7.34518306e-01 5.00000000e-01 2.48407197e-01] [4.85774215e-01 2.74853814e-32 1.66329772e-01] [9.85774215e-01 5.00000000e-01 1.66329772e-01] [7.37033212e-01 4.64826303e-32 8.42554366e-02] [2.37033212e-01 5.00000000e-01 8.42554366e-02] [9.87791230e-01 0.00000000e+00 1.68012108e-03] [4.87791230e-01 5.00000000e-01 1.68012108e-03]] cellpar = Cell([[6.602345201242002, -1.829937809088285e-17, -0.0018527247194477675], [-1.1003829609849032e-17, 3.811865929885099, -1.4980514713558604e-17], [-6.591639508565956, -1.259918039370187e-16, 38.15251719292601]]) forces = [[ 5.70542663e-09 -1.09234040e-26 -1.29479394e-09] [ 5.70542663e-09 -1.09234040e-26 -1.29479394e-09] [-1.13252497e-09 2.24448597e-27 2.36866077e-10] [-1.13252497e-09 2.24448597e-27 2.36866077e-10] [ 1.66943947e-09 -5.97213183e-27 3.55232123e-10] [ 1.66943947e-09 -5.97213183e-27 3.55232123e-10] [ 9.08054911e-10 -7.99337480e-27 1.44805008e-09] [ 9.08054911e-10 -7.99337480e-27 1.44805008e-09] [-1.71284969e-09 -4.58208712e-28 1.37713397e-09] [-1.71284969e-09 -4.58208712e-28 1.37713397e-09] [-1.65447977e-09 -6.88603932e-27 3.03420533e-09] [-1.65447977e-09 -6.88603932e-27 3.03420533e-09] [-1.66852428e-09 -7.74404433e-27 3.27140722e-09] [-1.66852428e-09 -7.74404433e-27 3.27140722e-09] [-4.54133748e-10 -6.99433677e-27 2.18268343e-09] [-4.54133748e-10 -6.99433677e-27 2.18268343e-09] [ 4.02364146e-09 -1.49993240e-26 1.01628335e-09] [ 4.02364146e-09 -1.49993240e-26 1.01628335e-09] [-8.64248968e-10 2.35289382e-27 1.14819252e-11] [-8.64248968e-10 2.35289382e-27 1.14819252e-11] [ 4.25250176e-10 -1.08028894e-27 -2.61297801e-11] [ 4.25250176e-10 -1.08028894e-27 -2.61297801e-11] [-1.80255233e-09 6.53738224e-27 -4.07109494e-10] [-1.80255233e-09 6.53738224e-27 -4.07109494e-10] [ 1.00765606e-09 -3.73302439e-28 -6.40148832e-10] [ 1.00765606e-09 -3.73302439e-28 -6.40148832e-10] [-5.75368204e-10 7.23771887e-27 -1.49215788e-09] [-5.75368204e-10 7.23771887e-27 -1.49215788e-09] [ 2.16461241e-09 3.18268265e-27 -2.42889255e-09] [ 2.16461241e-09 3.18268265e-27 -2.42889255e-09] [ 1.75432109e-09 5.12966000e-27 -2.64293147e-09] [ 1.75432109e-09 5.12966000e-27 -2.64293147e-09] [ 1.09320508e-09 9.71741221e-27 -3.37141746e-09] [ 1.09320508e-09 9.71741221e-27 -3.37141746e-09] [-4.34163528e-09 1.68049967e-26 -1.26063131e-09] [-4.34163528e-09 1.68049967e-26 -1.26063131e-09] [ 4.86184405e-10 2.40160377e-27 -9.91613902e-10] [ 4.86184405e-10 2.40160377e-27 -9.91613902e-10] [-4.48135948e-10 -1.71903532e-28 3.74059398e-10] [-4.48135948e-10 -1.71903532e-28 3.74059398e-10] [ 2.45157758e-09 -6.21976436e-27 -1.52788199e-10] [ 2.45157758e-09 -6.21976436e-27 -1.52788199e-10] [-5.43603744e-09 1.43475857e-26 1.91720806e-10] [-5.43603744e-09 1.43475857e-26 1.91720806e-10] [ 1.16995757e-10 -2.93900404e-27 6.91446192e-10] [ 1.16995757e-10 -2.93900404e-27 6.91446192e-10] [-1.71587496e-09 2.79869725e-27 5.18047431e-10] [-1.71587496e-09 2.79869725e-27 5.18047431e-10]] stress = [-1.10765704e-11 2.61023316e-11 -1.51140923e-11 8.96534842e-29 6.10478262e-12 -7.95707659e-29] energy per atom = -3.0155334443965067 =============================================== 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.