element(s): ['C', 'H', 'N'] AFLOW prototype label: A2BC3_oC24_36_b_a_ab Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.6812', '0.58813727', '0.5279774', '0.60470909', '0.79582739', '0.71851742', '0.5747238', '0.32882664', '0.6598455', '0.0020244099', '0.30071484', '0.63413989', '0.64469999'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'N', 'N'] representative atom coordinates = [[0.82882664 0.1598455 0.00202441] [0. 0.60470909 0.79582739] [0. 0.71851742 0.5747238 ] [0.80071484 0.13413989 0.64469999]] spacegroup = 36 cell = [[7.6812, 0, 0], [0, 4.5176, 0], [0, 0, 4.0555]] ========================================= Step Time Energy fmax BFGS: 0 10:37:13 -375.744197 9.9269 BFGS: 1 10:37:13 -372.251482 43.0865 BFGS: 2 10:37:13 -374.688547 19.9297 BFGS: 3 10:37:13 -377.465491 12.9594 BFGS: 4 10:37:13 -380.287149 6.6162 BFGS: 5 10:37:13 -381.064082 6.2524 BFGS: 6 10:37:13 -381.950899 6.2656 BFGS: 7 10:37:13 -382.866387 7.6822 BFGS: 8 10:37:13 -383.755718 9.2141 BFGS: 9 10:37:13 -384.825931 10.4312 BFGS: 10 10:37:13 -386.369722 11.0351 BFGS: 11 10:37:13 -388.466430 10.8523 BFGS: 12 10:37:13 -390.980268 10.1677 BFGS: 13 10:37:13 -393.788969 9.3731 BFGS: 14 10:37:13 -396.789659 9.6228 BFGS: 15 10:37:13 -399.935043 10.4961 BFGS: 16 10:37:13 -403.180613 11.3417 BFGS: 17 10:37:14 -406.527360 12.1720 BFGS: 18 10:37:14 -409.977403 13.0070 BFGS: 19 10:37:14 -413.543851 13.8649 BFGS: 20 10:37:14 -417.268329 14.7570 BFGS: 21 10:37:14 -421.186109 15.7346 BFGS: 22 10:37:14 -425.304131 16.7656 BFGS: 23 10:37:14 -429.572897 17.7960 BFGS: 24 10:37:14 -433.901775 18.7657 BFGS: 25 10:37:14 -439.320948 20.6465 BFGS: 26 10:37:14 -442.817627 20.7076 BFGS: 27 10:37:14 -446.129831 20.6993 BFGS: 28 10:37:14 -449.381140 20.6778 BFGS: 29 10:37:14 -452.634570 20.6548 BFGS: 30 10:37:14 -455.912963 20.6327 BFGS: 31 10:37:14 -459.216409 20.5983 BFGS: 32 10:37:14 -462.537729 20.5483 BFGS: 33 10:37:14 -465.873903 20.4911 BFGS: 34 10:37:14 -469.216248 20.3991 BFGS: 35 10:37:14 -472.585880 20.2854 BFGS: 36 10:37:14 -475.982578 20.3224 BFGS: 37 10:37:14 -479.366879 20.7920 BFGS: 38 10:37:14 -482.749036 21.2904 BFGS: 39 10:37:15 -486.128036 22.3335 BFGS: 40 10:37:15 -489.482152 25.1709 BFGS: 41 10:37:15 -492.839479 28.1249 BFGS: 42 10:37:15 -496.195096 31.1020 BFGS: 43 10:37:15 -499.568559 34.0081 BFGS: 44 10:37:15 -502.997947 36.6993 BFGS: 45 10:37:15 -506.577650 39.0230 BFGS: 46 10:37:15 -510.142959 40.6227 BFGS: 47 10:37:15 -513.725936 41.4650 BFGS: 48 10:37:15 -517.408566 41.5275 BFGS: 49 10:37:15 -521.241675 40.9190 BFGS: 50 10:37:15 -525.280018 39.6528 BFGS: 51 10:37:16 -529.521764 37.8802 BFGS: 52 10:37:16 -533.960314 35.7936 BFGS: 53 10:37:16 -538.544672 33.6182 BFGS: 54 10:37:16 -543.251248 31.5180 BFGS: 55 10:37:16 -548.062574 31.8243 BFGS: 56 10:37:16 -552.972608 32.2736 BFGS: 57 10:37:16 -557.977393 32.6643 BFGS: 58 10:37:17 -563.068254 32.9956 BFGS: 59 10:37:17 -568.242152 33.2664 BFGS: 60 10:37:17 -573.500325 33.4507 BFGS: 61 10:37:17 -578.849977 33.5530 BFGS: 62 10:37:17 -584.336762 33.5834 BFGS: 63 10:37:17 -589.930710 33.5230 BFGS: 64 10:37:17 -595.696239 33.4021 BFGS: 65 10:37:17 -601.648130 33.2186 BFGS: 66 10:37:18 -607.831239 32.9943 BFGS: 67 10:37:18 -614.237077 32.7292 BFGS: 68 10:37:18 -620.625955 32.4742 BFGS: 69 10:37:18 -626.640297 32.0878 BFGS: 70 10:37:18 -632.961201 32.3098 BFGS: 71 10:37:18 -639.551116 32.9376 BFGS: 72 10:37:18 -646.425941 33.6268 BFGS: 73 10:37:18 -653.560991 34.3629 BFGS: 74 10:37:18 -660.932450 35.1161 BFGS: 75 10:37:19 -668.559958 35.9053 BFGS: 76 10:37:19 -676.452825 36.6706 BFGS: 77 10:37:19 -684.642655 37.4194 BFGS: 78 10:37:19 -693.150867 38.1515 BFGS: 79 10:37:19 -701.937312 38.8276 BFGS: 80 10:37:19 -710.957389 39.4430 BFGS: 81 10:37:19 -720.060422 39.9059 BFGS: 82 10:37:19 -729.045900 40.1643 BFGS: 83 10:37:19 -738.011323 40.3469 BFGS: 84 10:37:20 -745.796351 40.5880 BFGS: 85 10:37:20 -752.521667 40.6469 BFGS: 86 10:37:20 -758.112944 40.7846 BFGS: 87 10:37:20 -763.412043 40.6253 BFGS: 88 10:37:20 -768.067642 40.6247 BFGS: 89 10:37:20 -772.469472 40.4799 BFGS: 90 10:37:20 -776.564081 40.3894 BFGS: 91 10:37:20 -780.476610 40.2484 BFGS: 92 10:37:20 -784.190646 40.1584 BFGS: 93 10:37:20 -787.776015 40.0659 BFGS: 94 10:37:21 -791.228819 39.9774 BFGS: 95 10:37:21 -794.593168 39.8616 BFGS: 96 10:37:21 -797.870442 39.7782 BFGS: 97 10:37:21 -801.095574 39.7058 BFGS: 98 10:37:21 -804.259357 39.6523 BFGS: 99 10:37:21 -807.340548 39.5786 BFGS: 100 10:37:21 -810.294092 39.5192 BFGS: 101 10:37:21 -813.148739 39.4784 BFGS: 102 10:37:21 -815.907494 39.4356 BFGS: 103 10:37:21 -818.590611 39.3768 BFGS: 104 10:37:21 -821.210693 39.3639 BFGS: 105 10:37:21 -823.798785 39.3203 BFGS: 106 10:37:21 -826.352339 39.2780 BFGS: 107 10:37:21 -828.873185 39.2435 BFGS: 108 10:37:21 -831.366448 39.1835 BFGS: 109 10:37:21 -833.830682 39.1256 BFGS: 110 10:37:22 -836.262581 39.0529 BFGS: 111 10:37:22 -838.672069 38.9810 BFGS: 112 10:37:22 -841.056726 38.8962 BFGS: 113 10:37:22 -843.417077 38.8098 BFGS: 114 10:37:22 -845.756314 38.7159 BFGS: 115 10:37:22 -848.067310 38.6063 BFGS: 116 10:37:22 -850.361431 38.5099 BFGS: 117 10:37:22 -852.636211 38.3730 BFGS: 118 10:37:23 -854.898335 38.2735 BFGS: 119 10:37:23 -857.140079 38.1371 BFGS: 120 10:37:23 -859.372228 38.0186 BFGS: 121 10:37:23 -861.594993 37.8590 BFGS: 122 10:37:23 -863.805825 37.6965 BFGS: 123 10:37:23 -866.007965 37.5249 BFGS: 124 10:37:23 -868.199097 38.4565 BFGS: 125 10:37:23 -870.385773 39.8663 BFGS: 126 10:37:24 -872.558894 41.2952 BFGS: 127 10:37:24 -874.723372 42.7342 BFGS: 128 10:37:24 -876.884996 44.1938 BFGS: 129 10:37:24 -879.044315 45.6359 BFGS: 130 10:37:24 -881.201699 47.1075 BFGS: 131 10:37:24 -883.366195 48.5514 BFGS: 132 10:37:24 -885.535915 50.0485 BFGS: 133 10:37:24 -887.717949 51.5027 BFGS: 134 10:37:25 -889.912395 53.0203 BFGS: 135 10:37:25 -892.122582 54.4776 BFGS: 136 10:37:25 -894.352880 56.0041 BFGS: 137 10:37:25 -896.608145 57.4862 BFGS: 138 10:37:25 -898.888575 59.0141 BFGS: 139 10:37:25 -901.198898 60.5037 BFGS: 140 10:37:25 -903.535968 62.0360 BFGS: 141 10:37:26 -905.837612 63.6218 BFGS: 142 10:37:26 -908.074537 65.3491 BFGS: 143 10:37:26 -910.146787 67.1622 BFGS: 144 10:37:26 -912.136053 69.0302 BFGS: 145 10:37:26 -914.115554 70.7653 BFGS: 146 10:37:26 -916.097042 72.5122 BFGS: 147 10:37:26 -918.091860 74.1432 BFGS: 148 10:37:26 -920.120604 75.8231 BFGS: 149 10:37:27 -922.189166 77.3843 BFGS: 150 10:37:27 -924.291756 79.0914 BFGS: 151 10:37:27 -926.448691 80.6093 BFGS: 152 10:37:27 -928.671544 82.3839 BFGS: 153 10:37:27 -930.951491 83.8759 BFGS: 154 10:37:27 -933.308497 85.8085 BFGS: 155 10:37:27 -935.741647 87.3583 BFGS: 156 10:37:28 -938.280808 89.3759 BFGS: 157 10:37:28 -940.916511 91.0971 BFGS: 158 10:37:28 -943.670753 93.2549 BFGS: 159 10:37:28 -946.559644 95.2579 BFGS: 160 10:37:28 -949.424553 97.4338 BFGS: 161 10:37:28 -952.160170 99.3922 BFGS: 162 10:37:29 -954.776359 101.3162 BFGS: 163 10:37:29 -957.286066 103.1102 BFGS: 164 10:37:29 -959.694219 104.8697 BFGS: 165 10:37:29 -962.036905 106.4949 BFGS: 166 10:37:29 -964.298088 108.1126 BFGS: 167 10:37:29 -966.522833 109.5697 BFGS: 168 10:37:30 -968.744282 110.8543 BFGS: 169 10:37:30 -971.180464 111.7030 BFGS: 170 10:37:30 -973.819929 112.0386 BFGS: 171 10:37:30 -976.460970 111.2572 BFGS: 172 10:37:30 -978.400717 112.5533 BFGS: 173 10:37:30 -980.317422 113.9017 BFGS: 174 10:37:31 -982.243922 115.1381 BFGS: 175 10:37:31 -984.149240 116.4939 BFGS: 176 10:37:31 -986.075781 117.4026 BFGS: 177 10:37:31 -987.966531 118.6913 BFGS: 178 10:37:31 -989.895349 119.2494 BFGS: 179 10:37:32 -991.780548 120.3042 BFGS: 180 10:37:32 -993.702373 120.4953 BFGS: 181 10:37:32 -995.599658 121.2498 BFGS: 182 10:37:32 -997.538977 120.9889 BFGS: 183 10:37:32 -999.492985 121.2769 BFGS: 184 10:37:32 -1001.469392 120.4340 BFGS: 185 10:37:33 -1003.681802 120.1719 BFGS: 186 10:37:33 -1005.738187 118.1169 BFGS: 187 10:37:33 -1009.095380 116.4581 BFGS: 188 10:37:33 -1012.277534 114.8105 BFGS: 189 10:37:33 -1023.385942 102.1472 BFGS: 190 10:37:33 -1038.624415 96.6924 BFGS: 191 10:37:33 -1057.086382 89.1387 BFGS: 192 10:37:34 -1077.219873 81.7393 BFGS: 193 10:37:34 -1096.390022 77.9654 BFGS: 194 10:37:34 -1115.201295 73.3813 BFGS: 195 10:37:34 -1132.721886 68.4278 BFGS: 196 10:37:35 -1148.192118 63.3478 BFGS: 197 10:37:35 -1160.812234 58.5616 BFGS: 198 10:37:35 -1170.462973 54.4297 BFGS: 199 10:37:35 -1177.704962 53.9187 BFGS: 200 10:37:35 -1183.298287 55.4294 BFGS: 201 10:37:36 -1187.855242 59.2348 BFGS: 202 10:37:36 -1191.772230 62.6695 BFGS: 203 10:37:36 -1195.280548 65.7632 BFGS: 204 10:37:36 -1198.516737 68.6348 BFGS: 205 10:37:36 -1201.571688 71.3113 BFGS: 206 10:37:37 -1204.502710 73.8241 BFGS: 207 10:37:37 -1207.349728 76.1796 BFGS: 208 10:37:37 -1210.139253 78.3659 BFGS: 209 10:37:37 -1212.894844 80.4136 BFGS: 210 10:37:38 -1215.634251 82.2879 BFGS: 211 10:37:38 -1218.367055 83.9830 BFGS: 212 10:37:38 -1221.099061 85.4873 BFGS: 213 10:37:38 -1223.839359 86.7825 BFGS: 214 10:37:38 -1226.585709 87.8864 BFGS: 215 10:37:39 -1229.347986 88.7614 BFGS: 216 10:37:39 -1232.123417 89.4016 BFGS: 217 10:37:39 -1234.921443 89.8321 BFGS: 218 10:37:39 -1237.725847 90.0933 BFGS: 219 10:37:40 -1240.531161 90.2127 BFGS: 220 10:37:40 -1243.317379 90.4087 BFGS: 221 10:37:40 -1246.085534 90.6826 BFGS: 222 10:37:40 -1248.811409 91.1416 BFGS: 223 10:37:40 -1251.493690 91.6472 BFGS: 224 10:37:41 -1254.133002 92.2003 BFGS: 225 10:37:41 -1256.746956 92.6960 BFGS: 226 10:37:41 -1259.337144 93.1686 BFGS: 227 10:37:41 -1261.921584 93.5530 BFGS: 228 10:37:41 -1264.500525 93.8990 BFGS: 229 10:37:41 -1267.088188 94.1401 BFGS: 230 10:37:41 -1269.678168 94.3328 BFGS: 231 10:37:42 -1272.288527 94.4201 BFGS: 232 10:37:42 -1274.912174 94.4717 BFGS: 233 10:37:42 -1277.563138 94.4010 BFGS: 234 10:37:42 -1280.237255 94.2956 BFGS: 235 10:37:42 -1282.948241 94.0464 BFGS: 236 10:37:43 -1285.683469 93.8066 BFGS: 237 10:37:43 -1288.464325 93.3764 BFGS: 238 10:37:43 -1291.275300 92.9555 BFGS: 239 10:37:43 -1294.134833 92.3693 BFGS: 240 10:37:44 -1297.024854 91.7576 BFGS: 241 10:37:44 -1299.964428 90.9642 BFGS: 242 10:37:44 -1302.939311 90.1356 BFGS: 243 10:37:45 -1305.967621 89.0778 BFGS: 244 10:37:45 -1309.028427 88.0102 BFGS: 245 10:37:45 -1312.147404 86.6683 BFGS: 246 10:37:45 -1315.311426 85.3817 BFGS: 247 10:37:46 -1318.569288 83.7307 BFGS: 248 10:37:46 -1321.897070 82.2358 BFGS: 249 10:37:46 -1325.372055 80.2896 BFGS: 250 10:37:46 -1328.979134 78.6699 BFGS: 251 10:37:47 -1332.846219 76.5024 BFGS: 252 10:37:47 -1336.922942 74.8292 BFGS: 253 10:37:47 -1341.391136 72.5594 BFGS: 254 10:37:47 -1346.140504 70.8905 BFGS: 255 10:37:48 -1351.390525 68.6815 BFGS: 256 10:37:48 -1356.970991 66.9313 BFGS: 257 10:37:48 -1363.049019 64.7290 BFGS: 258 10:37:48 -1369.381249 62.7014 BFGS: 259 10:37:49 -1376.072879 60.1073 BFGS: 260 10:37:49 -1382.793202 57.2205 BFGS: 261 10:37:49 -1389.670656 53.2104 BFGS: 262 10:37:49 -1396.358440 47.9769 BFGS: 263 10:37:50 -1402.615063 41.0165 BFGS: 264 10:37:50 -1409.044808 32.2160 BFGS: 265 10:37:50 -1413.361839 29.0479 BFGS: 266 10:37:51 -1417.448419 29.6051 BFGS: 267 10:37:51 -1419.888651 29.0170 BFGS: 268 10:37:51 -1422.038307 28.4023 BFGS: 269 10:37:51 -1423.950979 27.4937 BFGS: 270 10:37:52 -1425.686444 26.4668 BFGS: 271 10:37:52 -1427.325913 25.2514 BFGS: 272 10:37:52 -1428.908473 24.9203 BFGS: 273 10:37:52 -1430.471269 26.3695 BFGS: 274 10:37:52 -1432.044992 27.4968 BFGS: 275 10:37:53 -1433.654675 28.2914 BFGS: 276 10:37:53 -1435.328718 28.7178 BFGS: 277 10:37:53 -1437.090045 28.6917 BFGS: 278 10:37:53 -1438.976470 28.0100 BFGS: 279 10:37:54 -1441.034516 26.3562 BFGS: 280 10:37:54 -1443.351625 25.4275 BFGS: 281 10:37:54 -1445.809852 28.0283 BFGS: 282 10:37:54 -1447.827488 30.3813 BFGS: 283 10:37:54 -1449.451804 32.1058 BFGS: 284 10:37:55 -1450.639713 33.1111 BFGS: 285 10:37:55 -1451.491662 33.4816 BFGS: 286 10:37:55 -1452.070136 33.3721 BFGS: 287 10:37:55 -1452.566894 32.9519 BFGS: 288 10:37:56 -1453.470894 32.3832 BFGS: 289 10:37:56 -1454.325059 34.1316 BFGS: 290 10:37:56 -1455.048610 34.8048 BFGS: 291 10:37:56 -1455.690768 34.6034 BFGS: 292 10:37:57 -1456.239112 33.8812 BFGS: 293 10:37:57 -1456.667559 32.6685 BFGS: 294 10:37:57 -1456.943888 31.0393 BFGS: 295 10:37:57 -1457.032172 30.4043 BFGS: 296 10:37:58 -1457.054744 30.5454 BFGS: 297 10:37:58 -1457.079904 30.7751 BFGS: 298 10:37:58 -1457.088644 30.6873 BFGS: 299 10:37:58 -1457.229624 30.1567 BFGS: 300 10:37:58 -1458.226861 25.5312 BFGS: 301 10:37:59 -1458.710382 23.6102 BFGS: 302 10:37:59 -1459.051095 22.9356 BFGS: 303 10:37:59 -1459.082835 23.1496 BFGS: 304 10:37:59 -1459.091044 23.3585 BFGS: 305 10:38:00 -1459.097457 23.5061 BFGS: 306 10:38:00 -1459.108637 23.6844 BFGS: 307 10:38:00 -1459.135536 23.9060 BFGS: 308 10:38:00 -1459.205432 24.1791 BFGS: 309 10:38:00 -1459.382191 24.3580 BFGS: 310 10:38:00 -1459.812888 24.0353 BFGS: 311 10:38:01 -1460.758747 22.2114 BFGS: 312 10:38:01 -1462.497395 17.8602 BFGS: 313 10:38:01 -1464.113809 13.7067 BFGS: 314 10:38:01 -1465.502101 9.7646 BFGS: 315 10:38:01 -1466.462897 5.9652 BFGS: 316 10:38:02 -1466.881599 4.3881 BFGS: 317 10:38:02 -1466.920190 4.5375 BFGS: 318 10:38:02 -1466.921317 4.5066 BFGS: 319 10:38:02 -1466.921884 4.4652 BFGS: 320 10:38:02 -1466.922050 4.4677 BFGS: 321 10:38:03 -1466.922190 4.4684 BFGS: 322 10:38:03 -1466.922347 4.4708 BFGS: 323 10:38:03 -1466.922872 4.4694 BFGS: 324 10:38:03 -1466.924081 4.4711 BFGS: 325 10:38:04 -1466.927356 4.4561 BFGS: 326 10:38:04 -1466.935646 4.4296 BFGS: 327 10:38:04 -1466.956559 4.3185 BFGS: 328 10:38:04 -1467.005493 4.0702 BFGS: 329 10:38:05 -1467.102986 3.4206 BFGS: 330 10:38:05 -1467.236060 3.0134 BFGS: 331 10:38:05 -1467.325351 1.5117 BFGS: 332 10:38:05 -1467.350214 0.3464 BFGS: 333 10:38:05 -1467.352922 0.0708 BFGS: 334 10:38:06 -1467.352998 0.0212 BFGS: 335 10:38:06 -1467.353002 0.0076 BFGS: 336 10:38:06 -1467.353003 0.0017 BFGS: 337 10:38:07 -1467.353003 0.0005 BFGS: 338 10:38:07 -1467.353003 0.0002 BFGS: 339 10:38:07 -1467.353003 0.0000 BFGS: 340 10:38:07 -1467.353003 0.0000 BFGS: 341 10:38:08 -1467.353003 0.0000 BFGS: 342 10:38:08 -1467.353003 0.0000 BFGS: 343 10:38:08 -1467.353003 0.0000 BFGS: 344 10:38:08 -1467.353003 0.0000 Minimization converged after 344 steps. Maximum force component: 8.719534980009859e-09 eV/Angstrom Maximum stress component: 5.592279900207706e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[8.84297593e-01 3.37282885e-13 8.18887463e-01] [1.15702407e-01 1.00000000e+00 3.18887463e-01] [8.84297593e-01 1.00000000e+00 3.18887463e-01] [1.15702407e-01 3.37274121e-13 8.18887463e-01] [3.84297593e-01 5.00000000e-01 8.18887463e-01] [6.15702407e-01 5.00000000e-01 3.18887463e-01] [3.84297593e-01 5.00000000e-01 3.18887463e-01] [6.15702407e-01 5.00000000e-01 8.18887463e-01] [0.00000000e+00 1.78643274e-01 6.88874628e-02] [6.70973096e-35 8.21356726e-01 5.68887463e-01] [5.00000000e-01 6.78643274e-01 6.88874628e-02] [5.00000000e-01 3.21356726e-01 5.68887463e-01] [0.00000000e+00 5.00000000e-01 8.18887463e-01] [1.39786279e-36 5.00000000e-01 3.18887463e-01] [5.00000000e-01 1.89946142e-12 8.18887463e-01] [5.00000000e-01 1.00000000e+00 3.18887463e-01] [6.88927464e-01 1.35449205e-03 5.68887463e-01] [3.11072536e-01 9.98645508e-01 6.88874628e-02] [6.88927464e-01 9.98645508e-01 6.88874628e-02] [3.11072536e-01 1.35449205e-03 5.68887463e-01] [1.88927464e-01 5.01354492e-01 5.68887463e-01] [8.11072536e-01 4.98645508e-01 6.88874628e-02] [1.88927464e-01 4.98645508e-01 6.88874628e-02] [8.11072536e-01 5.01354492e-01 5.68887463e-01]] cellpar = Cell([6.332461732211188, 2.35063107200032, 2.8025900828181434]) forces = [[ 1.08365503e-10 4.24630765e-09 5.50019768e-09] [-1.08365503e-10 -4.24630765e-09 5.50019768e-09] [ 1.08365503e-10 -4.24630765e-09 5.50019768e-09] [-1.08365503e-10 4.24630765e-09 5.50019768e-09] [ 1.08365503e-10 4.24630765e-09 5.50019768e-09] [-1.08365503e-10 -4.24630765e-09 5.50019768e-09] [ 1.08365503e-10 -4.24630765e-09 5.50019768e-09] [-1.08365503e-10 4.24630765e-09 5.50019768e-09] [ 0.00000000e+00 8.62194258e-10 6.39195099e-10] [ 0.00000000e+00 -8.62194258e-10 6.39195099e-10] [ 0.00000000e+00 8.62194258e-10 6.39195099e-10] [ 0.00000000e+00 -8.62194258e-10 6.39195099e-10] [ 0.00000000e+00 -6.19166822e-09 3.54782519e-10] [ 0.00000000e+00 6.19166822e-09 3.54782519e-10] [ 0.00000000e+00 -6.19166822e-09 3.54782519e-10] [ 0.00000000e+00 6.19166822e-09 3.54782519e-10] [-8.71953498e-09 -2.92913348e-09 -5.99716121e-09] [ 8.71953498e-09 2.92913348e-09 -5.99716121e-09] [-8.71953498e-09 2.92913348e-09 -5.99716121e-09] [ 8.71953498e-09 -2.92913348e-09 -5.99716121e-09] [-8.71953498e-09 -2.92913348e-09 -5.99716121e-09] [ 8.71953498e-09 2.92913348e-09 -5.99716121e-09] [-8.71953498e-09 2.92913348e-09 -5.99716121e-09] [ 8.71953498e-09 -2.92913348e-09 -5.99716121e-09]] stress = [ 5.59227990e-10 -1.04185156e-10 -2.40522674e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -61.13970845549297 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2BC3_oC24_36_b_a_ab, while relaxed is A2BC3_oC24_63_e_c_ag. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.