element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP20_186_2a3b_2a3b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7978', '8.1706251', '0.17501763', '0.47490234', '0.1000502', '0.39994163', '0.075100379', '0.77499329', '0.37496795', '2.7352395e-05', '0.7000074', '0.29999183'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 1.7501763e-01] [0.0000000e+00 0.0000000e+00 4.7490234e-01] [3.3333333e-01 6.6666667e-01 7.5100379e-02] [3.3333333e-01 6.6666667e-01 7.7499329e-01] [3.3333333e-01 6.6666667e-01 3.7496795e-01] [0.0000000e+00 0.0000000e+00 1.0005020e-01] [0.0000000e+00 0.0000000e+00 3.9994163e-01] [3.3333333e-01 6.6666667e-01 2.7352395e-05] [3.3333333e-01 6.6666667e-01 7.0000740e-01] [3.3333333e-01 6.6666667e-01 2.9999183e-01]] spacegroup = 186 cell = [[3.7978, 0, 0], [-1.8989, 3.2889912784925, 0], [0, 0, 31.0304]] ========================================= Step Time Energy fmax BFGS: 0 15:29:51 -58.120620 3.2281 BFGS: 1 15:29:51 -58.561133 3.2019 BFGS: 2 15:29:51 -59.034545 3.1705 BFGS: 3 15:29:51 -59.503063 3.1356 BFGS: 4 15:29:51 -59.966134 3.0970 BFGS: 5 15:29:51 -60.423177 3.0547 BFGS: 6 15:29:51 -60.873585 3.0083 BFGS: 7 15:29:51 -61.319896 2.9788 BFGS: 8 15:29:51 -61.759055 2.9264 BFGS: 9 15:29:51 -62.189589 2.8672 BFGS: 10 15:29:51 -62.610786 2.8030 BFGS: 11 15:29:51 -63.021890 2.7335 BFGS: 12 15:29:51 -63.422104 2.6585 BFGS: 13 15:29:51 -63.810587 2.5777 BFGS: 14 15:29:51 -64.186457 2.4908 BFGS: 15 15:29:52 -64.548786 2.3977 BFGS: 16 15:29:52 -64.896623 2.2982 BFGS: 17 15:29:52 -65.228933 2.1914 BFGS: 18 15:29:52 -65.544643 2.0774 BFGS: 19 15:29:52 -65.842632 1.9557 BFGS: 20 15:29:52 -66.121729 1.8260 BFGS: 21 15:29:52 -66.380784 1.6893 BFGS: 22 15:29:52 -66.618575 1.5426 BFGS: 23 15:29:52 -66.833623 1.3868 BFGS: 24 15:29:52 -67.024544 1.2214 BFGS: 25 15:29:52 -67.189892 1.0460 BFGS: 26 15:29:52 -67.328162 0.8604 BFGS: 27 15:29:52 -67.437859 0.6646 BFGS: 28 15:29:52 -67.517402 0.4573 BFGS: 29 15:29:52 -67.565149 0.2390 BFGS: 30 15:29:52 -67.579705 0.0266 BFGS: 31 15:29:52 -67.579772 0.0283 BFGS: 32 15:29:52 -67.579802 0.0317 BFGS: 33 15:29:52 -67.580149 0.0623 BFGS: 34 15:29:52 -67.581221 0.1366 BFGS: 35 15:29:52 -67.584399 0.3031 BFGS: 36 15:29:52 -67.593561 0.4296 BFGS: 37 15:29:52 -67.609464 0.5228 BFGS: 38 15:29:52 -67.631772 0.6035 BFGS: 39 15:29:52 -67.660144 0.6765 BFGS: 40 15:29:52 -67.694420 0.7470 BFGS: 41 15:29:52 -67.734547 0.8164 BFGS: 42 15:29:52 -67.780516 0.8858 BFGS: 43 15:29:52 -67.832326 0.9556 BFGS: 44 15:29:52 -67.889984 1.0263 BFGS: 45 15:29:52 -67.953507 1.0981 BFGS: 46 15:29:52 -68.022933 1.1726 BFGS: 47 15:29:52 -68.098284 1.2462 BFGS: 48 15:29:52 -68.179651 1.3234 BFGS: 49 15:29:52 -68.267172 1.4002 BFGS: 50 15:29:52 -68.360848 1.4782 BFGS: 51 15:29:52 -68.460895 1.5598 BFGS: 52 15:29:52 -68.567380 1.6412 BFGS: 53 15:29:52 -68.680459 1.7240 BFGS: 54 15:29:53 -68.800367 1.8103 BFGS: 55 15:29:53 -68.927267 1.8964 BFGS: 56 15:29:53 -69.061496 1.9848 BFGS: 57 15:29:53 -69.203364 2.0754 BFGS: 58 15:29:53 -69.353245 2.1682 BFGS: 59 15:29:53 -69.511577 2.2634 BFGS: 60 15:29:53 -69.678870 2.3612 BFGS: 61 15:29:53 -69.855724 2.4615 BFGS: 62 15:29:53 -70.042839 2.5647 BFGS: 63 15:29:53 -70.241171 2.6738 BFGS: 64 15:29:53 -70.451535 2.7821 BFGS: 65 15:29:53 -70.675174 2.8945 BFGS: 66 15:29:53 -70.913408 3.0106 BFGS: 67 15:29:53 -71.167779 3.1293 BFGS: 68 15:29:53 -71.440114 3.2514 BFGS: 69 15:29:53 -71.732564 3.3766 BFGS: 70 15:29:54 -72.047536 3.5032 BFGS: 71 15:29:54 -72.387829 3.6316 BFGS: 72 15:29:54 -72.756421 3.7585 BFGS: 73 15:29:54 -73.156533 3.8821 BFGS: 74 15:29:54 -73.591507 4.0070 BFGS: 75 15:29:54 -74.064227 4.1096 BFGS: 76 15:29:54 -74.579032 4.2036 BFGS: 77 15:29:54 -75.138296 4.2564 BFGS: 78 15:29:54 -75.751346 4.2680 BFGS: 79 15:29:54 -76.443475 4.2249 BFGS: 80 15:29:55 -77.262603 4.1210 BFGS: 81 15:29:55 -78.167909 3.9726 BFGS: 82 15:29:55 -78.904225 3.9752 BFGS: 83 15:29:55 -79.520902 4.1634 BFGS: 84 15:29:55 -80.052837 4.3033 BFGS: 85 15:29:55 -80.534894 4.4140 BFGS: 86 15:29:55 -80.989285 4.5049 BFGS: 87 15:29:55 -81.429152 4.5809 BFGS: 88 15:29:55 -81.862175 4.6451 BFGS: 89 15:29:55 -82.292522 4.7015 BFGS: 90 15:29:55 -82.722872 4.7477 BFGS: 91 15:29:55 -83.154672 4.7867 BFGS: 92 15:29:55 -83.589227 4.8191 BFGS: 93 15:29:55 -84.027264 4.8454 BFGS: 94 15:29:55 -84.469320 4.9093 BFGS: 95 15:29:56 -84.915804 5.1550 BFGS: 96 15:29:56 -85.367388 5.4037 BFGS: 97 15:29:56 -85.824761 5.6559 BFGS: 98 15:29:56 -86.289074 5.9220 BFGS: 99 15:29:56 -86.759060 6.1766 BFGS: 100 15:29:56 -87.237431 6.4401 BFGS: 101 15:29:56 -87.724987 6.7072 BFGS: 102 15:29:56 -88.222982 6.9783 BFGS: 103 15:29:56 -88.730786 7.2528 BFGS: 104 15:29:56 -89.249436 7.5310 BFGS: 105 15:29:56 -89.781585 7.8112 BFGS: 106 15:29:56 -90.327957 8.0938 BFGS: 107 15:29:56 -90.889216 8.3776 BFGS: 108 15:29:56 -91.465970 8.6650 BFGS: 109 15:29:56 -92.058335 8.9486 BFGS: 110 15:29:56 -92.666525 9.2317 BFGS: 111 15:29:56 -93.290636 9.5124 BFGS: 112 15:29:56 -93.931283 9.7881 BFGS: 113 15:29:57 -94.583902 10.0614 BFGS: 114 15:29:57 -95.249911 10.3147 BFGS: 115 15:29:57 -95.927272 10.5687 BFGS: 116 15:29:57 -96.613718 10.7903 BFGS: 117 15:29:57 -97.306412 11.0150 BFGS: 118 15:29:57 -97.988307 11.1796 BFGS: 119 15:29:57 -98.645671 11.3532 BFGS: 120 15:29:57 -99.283129 11.4625 BFGS: 121 15:29:57 -99.901875 11.6800 BFGS: 122 15:29:57 -100.508745 11.9068 BFGS: 123 15:29:57 -101.102417 12.0180 BFGS: 124 15:29:57 -101.693169 12.2178 BFGS: 125 15:29:57 -102.272713 12.1906 BFGS: 126 15:29:57 -102.857909 12.4011 BFGS: 127 15:29:57 -103.432504 12.2676 BFGS: 128 15:29:57 -104.015220 12.4089 BFGS: 129 15:29:57 -104.593026 12.3013 BFGS: 130 15:29:57 -105.177065 12.3202 BFGS: 131 15:29:57 -105.762028 12.2395 BFGS: 132 15:29:58 -106.350378 12.1977 BFGS: 133 15:29:58 -106.940580 12.1186 BFGS: 134 15:29:58 -107.533297 12.0547 BFGS: 135 15:29:58 -108.128135 11.9775 BFGS: 136 15:29:58 -108.724208 11.9043 BFGS: 137 15:29:58 -109.325284 11.8291 BFGS: 138 15:29:58 -109.935345 11.7567 BFGS: 139 15:29:58 -110.557969 11.6840 BFGS: 140 15:29:58 -111.198980 11.6283 BFGS: 141 15:29:58 -111.857561 11.5476 BFGS: 142 15:29:58 -112.537290 11.4937 BFGS: 143 15:29:58 -113.235357 11.4139 BFGS: 144 15:29:58 -113.918019 11.3127 BFGS: 145 15:29:58 -114.585382 11.2218 BFGS: 146 15:29:58 -115.244983 11.1348 BFGS: 147 15:29:58 -115.912032 11.2410 BFGS: 148 15:29:59 -116.565962 11.3347 BFGS: 149 15:29:59 -117.189501 11.4061 BFGS: 150 15:29:59 -117.819101 11.4672 BFGS: 151 15:29:59 -118.482386 11.5012 BFGS: 152 15:29:59 -119.186776 11.5162 BFGS: 153 15:29:59 -119.929957 11.5114 BFGS: 154 15:29:59 -120.707550 11.4894 BFGS: 155 15:29:59 -121.514775 11.4491 BFGS: 156 15:29:59 -122.349124 11.3912 BFGS: 157 15:29:59 -123.208347 11.3138 BFGS: 158 15:29:59 -124.091313 11.2264 BFGS: 159 15:29:59 -124.993863 11.1122 BFGS: 160 15:29:59 -125.919128 10.9839 BFGS: 161 15:30:00 -126.865667 10.8441 BFGS: 162 15:30:00 -127.832938 10.6986 BFGS: 163 15:30:00 -128.814008 10.5589 BFGS: 164 15:30:00 -129.821848 10.4197 BFGS: 165 15:30:00 -130.840394 10.2828 BFGS: 166 15:30:00 -131.892456 10.1395 BFGS: 167 15:30:00 -132.992952 10.0004 BFGS: 168 15:30:00 -134.147828 9.8536 BFGS: 169 15:30:00 -135.357579 9.7037 BFGS: 170 15:30:00 -136.619288 9.5518 BFGS: 171 15:30:00 -137.929568 9.3996 BFGS: 172 15:30:00 -139.284227 9.2508 BFGS: 173 15:30:00 -140.673558 9.1041 BFGS: 174 15:30:00 -142.090577 8.9629 BFGS: 175 15:30:00 -143.527892 8.8311 BFGS: 176 15:30:00 -144.978462 8.7048 BFGS: 177 15:30:00 -146.433301 8.5910 BFGS: 178 15:30:01 -147.883565 8.5373 BFGS: 179 15:30:01 -149.319993 8.5125 BFGS: 180 15:30:01 -150.736263 8.4877 BFGS: 181 15:30:01 -152.123412 8.4618 BFGS: 182 15:30:01 -153.480795 8.4354 BFGS: 183 15:30:01 -154.809359 8.4072 BFGS: 184 15:30:01 -156.111222 8.3766 BFGS: 185 15:30:01 -157.388323 8.5671 BFGS: 186 15:30:01 -158.642844 8.7954 BFGS: 187 15:30:01 -159.876324 9.0287 BFGS: 188 15:30:01 -161.090167 9.2605 BFGS: 189 15:30:01 -162.285320 9.4832 BFGS: 190 15:30:02 -163.462343 9.6912 BFGS: 191 15:30:02 -164.621338 9.8765 BFGS: 192 15:30:02 -165.762915 10.0194 BFGS: 193 15:30:02 -166.885407 10.1350 BFGS: 194 15:30:02 -167.988388 10.2090 BFGS: 195 15:30:02 -169.070862 10.2283 BFGS: 196 15:30:02 -170.131394 10.1871 BFGS: 197 15:30:02 -171.168086 10.0657 BFGS: 198 15:30:03 -172.179059 9.8712 BFGS: 199 15:30:03 -173.161264 9.5824 BFGS: 200 15:30:03 -174.112178 9.1915 BFGS: 201 15:30:03 -175.029191 8.6776 BFGS: 202 15:30:03 -175.908525 8.0548 BFGS: 203 15:30:03 -176.744521 7.2890 BFGS: 204 15:30:03 -177.531680 6.3582 BFGS: 205 15:30:03 -178.265934 5.2279 BFGS: 206 15:30:03 -178.826438 4.1181 BFGS: 207 15:30:04 -179.260187 3.5186 BFGS: 208 15:30:04 -179.618919 3.2494 BFGS: 209 15:30:04 -179.936742 3.0263 BFGS: 210 15:30:04 -180.236408 2.8450 BFGS: 211 15:30:04 -180.533400 2.7007 BFGS: 212 15:30:04 -180.837563 2.5878 BFGS: 213 15:30:04 -181.155231 2.5027 BFGS: 214 15:30:04 -181.489589 2.5400 BFGS: 215 15:30:05 -181.841455 2.5727 BFGS: 216 15:30:05 -182.210793 2.5969 BFGS: 217 15:30:05 -182.596714 2.6378 BFGS: 218 15:30:05 -182.998209 2.8186 BFGS: 219 15:30:05 -183.414769 2.9912 BFGS: 220 15:30:05 -183.846156 3.1081 BFGS: 221 15:30:05 -184.294475 3.1567 BFGS: 222 15:30:05 -184.763607 3.1425 BFGS: 223 15:30:05 -185.256959 3.2349 BFGS: 224 15:30:05 -185.705453 3.3028 BFGS: 225 15:30:06 -186.138666 3.5019 BFGS: 226 15:30:06 -186.581957 3.7998 BFGS: 227 15:30:06 -187.045586 4.0473 BFGS: 228 15:30:06 -187.530211 4.2420 BFGS: 229 15:30:06 -188.031702 4.3870 BFGS: 230 15:30:06 -188.544996 4.4878 BFGS: 231 15:30:06 -189.066001 4.5442 BFGS: 232 15:30:06 -189.591433 4.5566 BFGS: 233 15:30:06 -190.119218 4.5222 BFGS: 234 15:30:06 -190.647318 4.4370 BFGS: 235 15:30:06 -191.173318 4.2968 BFGS: 236 15:30:07 -191.694945 4.0870 BFGS: 237 15:30:07 -192.208287 3.7929 BFGS: 238 15:30:07 -192.707790 3.3892 BFGS: 239 15:30:07 -193.187101 2.8551 BFGS: 240 15:30:07 -193.536966 3.1742 BFGS: 241 15:30:07 -193.785384 3.1924 BFGS: 242 15:30:07 -193.993785 3.0290 BFGS: 243 15:30:07 -194.187557 2.7801 BFGS: 244 15:30:07 -194.376546 2.4943 BFGS: 245 15:30:08 -194.563660 2.1801 BFGS: 246 15:30:08 -194.748744 1.9784 BFGS: 247 15:30:08 -194.932401 1.7896 BFGS: 248 15:30:08 -195.123918 1.9345 BFGS: 249 15:30:08 -195.309142 1.9315 BFGS: 250 15:30:08 -195.489138 1.7587 BFGS: 251 15:30:08 -195.675178 1.4466 BFGS: 252 15:30:08 -195.864078 1.6092 BFGS: 253 15:30:08 -196.043208 1.7277 BFGS: 254 15:30:08 -196.181484 1.6047 BFGS: 255 15:30:08 -196.271707 1.4878 BFGS: 256 15:30:09 -196.346821 1.3319 BFGS: 257 15:30:09 -196.459186 1.5235 BFGS: 258 15:30:09 -196.585197 1.6614 BFGS: 259 15:30:09 -196.731838 1.6762 BFGS: 260 15:30:09 -196.857691 1.5868 BFGS: 261 15:30:09 -196.972114 1.5410 BFGS: 262 15:30:09 -197.082104 1.6579 BFGS: 263 15:30:09 -197.190606 1.7040 BFGS: 264 15:30:09 -197.300772 1.8240 BFGS: 265 15:30:09 -197.418863 2.0487 BFGS: 266 15:30:10 -197.557665 2.2498 BFGS: 267 15:30:10 -197.731849 2.3659 BFGS: 268 15:30:10 -197.922711 2.3748 BFGS: 269 15:30:10 -198.099531 2.8484 BFGS: 270 15:30:10 -198.249054 3.3535 BFGS: 271 15:30:10 -198.413925 3.6754 BFGS: 272 15:30:10 -198.582112 3.8181 BFGS: 273 15:30:10 -198.752346 3.8304 BFGS: 274 15:30:11 -198.914494 3.7437 BFGS: 275 15:30:11 -199.060378 3.5763 BFGS: 276 15:30:11 -199.177901 3.3341 BFGS: 277 15:30:11 -199.260329 2.9859 BFGS: 278 15:30:11 -199.292068 2.7899 BFGS: 279 15:30:11 -199.310993 2.6336 BFGS: 280 15:30:11 -199.320047 2.6043 BFGS: 281 15:30:12 -199.326565 2.6463 BFGS: 282 15:30:12 -199.330267 2.6960 BFGS: 283 15:30:12 -199.331850 2.7132 BFGS: 284 15:30:12 -199.332556 2.7195 BFGS: 285 15:30:12 -199.332729 2.7137 BFGS: 286 15:30:12 -199.333215 2.6813 BFGS: 287 15:30:12 -199.333556 2.6560 BFGS: 288 15:30:12 -199.334673 2.6185 BFGS: 289 15:30:13 -199.336531 2.6742 BFGS: 290 15:30:13 -199.340918 2.7774 BFGS: 291 15:30:13 -199.350052 2.9309 BFGS: 292 15:30:13 -199.371388 3.1660 BFGS: 293 15:30:13 -199.421533 3.5039 BFGS: 294 15:30:13 -199.544254 3.9725 BFGS: 295 15:30:13 -199.836249 4.5077 BFGS: 296 15:30:13 -200.239910 4.6041 BFGS: 297 15:30:13 -200.758205 4.2551 BFGS: 298 15:30:14 -201.352862 3.4009 BFGS: 299 15:30:14 -201.813984 2.1282 BFGS: 300 15:30:14 -202.073621 1.1853 BFGS: 301 15:30:14 -202.134876 0.8447 BFGS: 302 15:30:14 -202.152796 0.6682 BFGS: 303 15:30:14 -202.162055 0.5012 BFGS: 304 15:30:14 -202.165699 0.5180 BFGS: 305 15:30:14 -202.167375 0.4749 BFGS: 306 15:30:15 -202.168065 0.4931 BFGS: 307 15:30:15 -202.169578 0.5479 BFGS: 308 15:30:15 -202.170471 0.5487 BFGS: 309 15:30:15 -202.174271 0.5283 BFGS: 310 15:30:15 -202.183126 0.5250 BFGS: 311 15:30:15 -202.195380 0.4539 BFGS: 312 15:30:15 -202.204749 0.2262 BFGS: 313 15:30:16 -202.207408 0.0462 BFGS: 314 15:30:16 -202.207664 0.0103 BFGS: 315 15:30:16 -202.207675 0.0023 BFGS: 316 15:30:16 -202.207675 0.0006 BFGS: 317 15:30:16 -202.207675 0.0002 BFGS: 318 15:30:16 -202.207675 0.0001 BFGS: 319 15:30:16 -202.207675 0.0000 BFGS: 320 15:30:16 -202.207675 0.0000 BFGS: 321 15:30:17 -202.207675 0.0000 BFGS: 322 15:30:17 -202.207675 0.0000 BFGS: 323 15:30:17 -202.207675 0.0000 BFGS: 324 15:30:17 -202.207675 0.0000 Minimization converged after 324 steps. Maximum force component: 4.554293971380805e-09 eV/Angstrom Maximum stress component: 9.701656718163666e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 0.00000000e+00 1.82237429e-01] [0.00000000e+00 0.00000000e+00 6.82237429e-01] [8.44466255e-30 1.50298619e-29 4.31947309e-01] [0.00000000e+00 0.00000000e+00 9.31947309e-01] [3.33333333e-01 6.66666667e-01 1.36175880e-01] [6.66666667e-01 3.33333333e-01 6.36175880e-01] [3.33333333e-01 6.66666667e-01 8.65696017e-01] [6.66666667e-01 3.33333333e-01 3.65696017e-01] [3.33333333e-01 6.66666667e-01 4.00231389e-01] [6.66666667e-01 3.33333333e-01 9.00231389e-01] [0.00000000e+00 0.00000000e+00 5.83188668e-02] [0.00000000e+00 0.00000000e+00 5.58318867e-01] [0.00000000e+00 0.00000000e+00 3.09304680e-01] [0.00000000e+00 0.00000000e+00 8.09304680e-01] [3.33333333e-01 6.66666667e-01 9.95007012e-01] [6.66666667e-01 3.33333333e-01 4.95007012e-01] [3.33333333e-01 6.66666667e-01 7.26901765e-01] [6.66666667e-01 3.33333333e-01 2.26901765e-01] [3.33333333e-01 6.66666667e-01 2.69179642e-01] [6.66666667e-01 3.33333333e-01 7.69179642e-01]] cellpar = Cell([[3.3939296655649844, 2.030894187308097e-18, -6.4026763751776e-16], [-1.6969648327824922, 2.939229309036885, -9.027765339755316e-15], [-4.327446243328935e-15, -7.693950755205683e-14, 16.790242442980034]]) forces = [[-2.60228689e-25 -4.62708501e-24 1.00975545e-09] [-2.60235829e-25 -4.62707264e-24 1.00975545e-09] [-1.17386163e-24 -2.08695697e-23 4.55429397e-09] [-1.17377595e-24 -2.08696192e-23 4.55429397e-09] [-3.48389654e-26 -6.19924535e-25 1.35283986e-10] [-3.48818028e-26 -6.19899803e-25 1.35283986e-10] [ 5.10890571e-25 9.08851721e-24 -1.98333407e-09] [ 5.11481817e-25 9.08833404e-24 -1.98333407e-09] [-4.03653246e-25 -7.17210355e-24 1.56515413e-09] [-4.03253430e-25 -7.17220248e-24 1.56515413e-09] [ 6.29086303e-25 1.11847030e-23 -2.44079832e-09] [ 6.29073920e-25 1.11847059e-23 -2.44079832e-09] [ 6.62309030e-25 1.17754740e-23 -2.56972093e-09] [ 6.62309030e-25 1.17754740e-23 -2.56972093e-09] [ 2.38141291e-25 4.23346656e-24 -9.23856779e-10] [ 2.38093099e-25 4.23349438e-24 -9.23856779e-10] [-5.73595719e-26 -1.01903387e-24 2.22385632e-10] [-5.73167345e-26 -1.01911425e-24 2.22385632e-10] [-1.11082329e-25 -1.97428800e-24 4.30840688e-10] [-1.11035922e-25 -1.97429419e-24 4.30840688e-10]] stress = [ 8.01679802e-12 8.01679802e-12 -9.70165672e-11 -3.85536280e-25 1.80735838e-25 -1.76459528e-26] energy per atom = -10.110383758199378 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0