element(s): ['Cu', 'N'] AFLOW prototype label: AB3_oP32_61_c_3c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', '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: ['6.0796', '1.713139', '1.0185045', '0.13179697', '0.69357605', '0.16081141', '0.10101779', '0.5160412', '0.24277746', '0.13776118', '0.41259915', '0.30355234', '0.8301008', '0.80352267', '0.1320067'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'N', 'N', 'N'] representative atom coordinates = [[0.13179697 0.69357605 0.16081141] [0.10101779 0.5160412 0.24277746] [0.13776118 0.41259915 0.30355234] [0.8301008 0.80352267 0.1320067 ]] spacegroup = 61 cell = [[6.0796, 0, 0], [0, 10.4152, 0], [0, 0, 6.1921]] ========================================= Step Time Energy fmax BFGS: 0 09:12:26 190.667226 757.2820 BFGS: 1 09:12:26 -90.887425 376.3193 BFGS: 2 09:12:26 -227.254306 222.3689 BFGS: 3 09:12:26 -255.729377 224.0313 BFGS: 4 09:12:26 -307.855189 170.9616 BFGS: 5 09:12:26 -351.506018 119.2065 BFGS: 6 09:12:27 -384.126547 76.2489 BFGS: 7 09:12:27 -400.287695 54.3389 BFGS: 8 09:12:27 -409.047827 42.5334 BFGS: 9 09:12:27 -415.682729 34.2018 BFGS: 10 09:12:27 -420.982307 27.3067 BFGS: 11 09:12:27 -425.460367 21.3804 BFGS: 12 09:12:27 -429.109914 16.4612 BFGS: 13 09:12:27 -431.970834 14.9423 BFGS: 14 09:12:27 -434.235389 13.8665 BFGS: 15 09:12:27 -436.135549 13.4000 BFGS: 16 09:12:27 -437.834949 12.9156 BFGS: 17 09:12:27 -439.413148 12.8092 BFGS: 18 09:12:27 -440.919747 12.6982 BFGS: 19 09:12:27 -442.393975 12.6895 BFGS: 20 09:12:27 -443.857588 12.7198 BFGS: 21 09:12:27 -445.321440 12.7558 BFGS: 22 09:12:27 -446.789721 12.8041 BFGS: 23 09:12:27 -448.301752 13.0171 BFGS: 24 09:12:27 -449.898986 13.3220 BFGS: 25 09:12:27 -451.631761 13.6131 BFGS: 26 09:12:27 -453.504804 13.8692 BFGS: 27 09:12:28 -455.523358 14.1167 BFGS: 28 09:12:28 -457.660672 14.3479 BFGS: 29 09:12:28 -459.917258 14.5786 BFGS: 30 09:12:28 -462.266407 14.8080 BFGS: 31 09:12:28 -464.720111 15.0315 BFGS: 32 09:12:28 -467.254066 15.2614 BFGS: 33 09:12:28 -469.900978 15.4980 BFGS: 34 09:12:28 -472.024694 15.7528 BFGS: 35 09:12:28 -474.854134 15.9745 BFGS: 36 09:12:28 -477.763495 16.1958 BFGS: 37 09:12:29 -480.845554 16.4153 BFGS: 38 09:12:29 -484.067915 16.6346 BFGS: 39 09:12:29 -487.423261 16.8528 BFGS: 40 09:12:29 -490.904128 17.0805 BFGS: 41 09:12:29 -494.491069 17.2849 BFGS: 42 09:12:29 -498.179126 17.4823 BFGS: 43 09:12:29 -501.875537 17.6716 BFGS: 44 09:12:29 -505.549755 17.8326 BFGS: 45 09:12:29 -509.159371 17.9697 BFGS: 46 09:12:29 -512.671841 18.0893 BFGS: 47 09:12:29 -516.046347 18.1675 BFGS: 48 09:12:29 -519.360483 18.2295 BFGS: 49 09:12:29 -522.587494 18.2692 BFGS: 50 09:12:29 -525.723615 18.2928 BFGS: 51 09:12:30 -528.723545 18.2853 BFGS: 52 09:12:30 -531.558553 18.2573 BFGS: 53 09:12:30 -534.245279 18.2136 BFGS: 54 09:12:30 -536.791404 18.1446 BFGS: 55 09:12:30 -539.210623 18.0641 BFGS: 56 09:12:30 -541.520534 17.9678 BFGS: 57 09:12:30 -543.738022 17.8600 BFGS: 58 09:12:30 -545.864907 17.7479 BFGS: 59 09:12:30 -547.907409 17.6210 BFGS: 60 09:12:30 -549.876440 17.4872 BFGS: 61 09:12:31 -551.781160 17.3536 BFGS: 62 09:12:31 -553.627848 17.2077 BFGS: 63 09:12:31 -555.424198 17.0575 BFGS: 64 09:12:31 -557.177596 16.9030 BFGS: 65 09:12:31 -558.895428 16.7475 BFGS: 66 09:12:31 -560.584510 16.5857 BFGS: 67 09:12:31 -562.256091 16.4228 BFGS: 68 09:12:31 -563.915834 16.2528 BFGS: 69 09:12:31 -565.572452 16.0785 BFGS: 70 09:12:32 -567.242408 15.9004 BFGS: 71 09:12:32 -568.919352 15.7217 BFGS: 72 09:12:32 -570.607771 15.5266 BFGS: 73 09:12:32 -572.307493 15.3329 BFGS: 74 09:12:32 -574.032547 15.1273 BFGS: 75 09:12:32 -575.797398 14.9133 BFGS: 76 09:12:32 -577.619308 14.6914 BFGS: 77 09:12:32 -579.517401 14.4674 BFGS: 78 09:12:32 -581.512465 14.2417 BFGS: 79 09:12:32 -583.628459 14.0027 BFGS: 80 09:12:32 -585.904040 13.7497 BFGS: 81 09:12:32 -588.386027 13.4960 BFGS: 82 09:12:32 -591.001895 13.2475 BFGS: 83 09:12:33 -593.660394 13.0147 BFGS: 84 09:12:33 -596.390897 12.8017 BFGS: 85 09:12:33 -599.199643 12.6165 BFGS: 86 09:12:33 -602.111601 12.4648 BFGS: 87 09:12:33 -605.169447 12.3387 BFGS: 88 09:12:33 -608.422034 12.7147 BFGS: 89 09:12:33 -611.962171 13.3228 BFGS: 90 09:12:33 -615.839081 14.0031 BFGS: 91 09:12:33 -620.107631 14.7543 BFGS: 92 09:12:33 -624.787774 15.5817 BFGS: 93 09:12:33 -629.890278 16.4406 BFGS: 94 09:12:33 -635.481432 17.5675 BFGS: 95 09:12:33 -641.615303 19.0911 BFGS: 96 09:12:33 -648.412405 20.2409 BFGS: 97 09:12:33 -655.798008 19.6823 BFGS: 98 09:12:33 -661.302789 18.5687 BFGS: 99 09:12:33 -665.379958 18.7578 BFGS: 100 09:12:33 -669.087626 19.1399 BFGS: 101 09:12:33 -672.717587 19.5611 BFGS: 102 09:12:33 -676.379237 19.9547 BFGS: 103 09:12:33 -680.130445 20.3030 BFGS: 104 09:12:33 -683.474739 20.5435 BFGS: 105 09:12:33 -686.218921 20.6442 BFGS: 106 09:12:34 -688.267680 20.6609 BFGS: 107 09:12:34 -689.943403 20.7600 BFGS: 108 09:12:34 -691.546002 20.8930 BFGS: 109 09:12:34 -693.122583 21.0482 BFGS: 110 09:12:34 -694.725613 21.2082 BFGS: 111 09:12:34 -696.348199 21.3713 BFGS: 112 09:12:34 -697.992076 21.5278 BFGS: 113 09:12:34 -699.649436 21.6798 BFGS: 114 09:12:34 -701.309747 21.8526 BFGS: 115 09:12:34 -703.016039 22.0410 BFGS: 116 09:12:34 -704.761510 22.2640 BFGS: 117 09:12:34 -706.573992 22.5122 BFGS: 118 09:12:34 -708.444259 22.7880 BFGS: 119 09:12:34 -710.374495 23.0914 BFGS: 120 09:12:34 -712.348915 23.4088 BFGS: 121 09:12:34 -714.380361 23.7447 BFGS: 122 09:12:34 -716.440049 24.1040 BFGS: 123 09:12:34 -718.559952 24.4774 BFGS: 124 09:12:34 -720.715950 24.8567 BFGS: 125 09:12:34 -722.907913 25.2342 BFGS: 126 09:12:34 -725.142003 25.6161 BFGS: 127 09:12:35 -727.413217 25.9956 BFGS: 128 09:12:35 -729.705553 26.3746 BFGS: 129 09:12:35 -732.021503 26.7588 BFGS: 130 09:12:35 -734.348795 27.1380 BFGS: 131 09:12:35 -736.900839 27.2073 BFGS: 132 09:12:35 -739.382125 27.4308 BFGS: 133 09:12:35 -741.901325 27.7233 BFGS: 134 09:12:35 -744.532973 28.0113 BFGS: 135 09:12:35 -747.303545 28.2973 BFGS: 136 09:12:35 -750.244589 28.5877 BFGS: 137 09:12:36 -753.379493 28.8805 BFGS: 138 09:12:36 -756.727090 29.1985 BFGS: 139 09:12:36 -760.308405 29.5094 BFGS: 140 09:12:36 -764.124294 29.8291 BFGS: 141 09:12:36 -768.173617 30.1613 BFGS: 142 09:12:36 -772.466016 30.4993 BFGS: 143 09:12:36 -777.006221 30.8400 BFGS: 144 09:12:36 -781.720002 31.1944 BFGS: 145 09:12:36 -786.620727 31.5323 BFGS: 146 09:12:37 -791.647581 31.8692 BFGS: 147 09:12:37 -796.492927 32.1718 BFGS: 148 09:12:37 -801.181326 32.4431 BFGS: 149 09:12:37 -805.753095 32.7085 BFGS: 150 09:12:37 -810.198509 32.9360 BFGS: 151 09:12:37 -814.551586 33.1593 BFGS: 152 09:12:37 -818.835576 33.3508 BFGS: 153 09:12:37 -823.050607 33.5292 BFGS: 154 09:12:37 -827.196281 33.6853 BFGS: 155 09:12:38 -831.281559 33.8211 BFGS: 156 09:12:38 -835.314246 33.9321 BFGS: 157 09:12:38 -839.287201 34.0273 BFGS: 158 09:12:38 -843.204866 34.1074 BFGS: 159 09:12:38 -847.072616 34.1598 BFGS: 160 09:12:38 -850.883500 34.1941 BFGS: 161 09:12:38 -854.619988 34.1999 BFGS: 162 09:12:38 -858.281194 34.1858 BFGS: 163 09:12:38 -861.861839 34.1561 BFGS: 164 09:12:38 -865.350309 34.0918 BFGS: 165 09:12:38 -868.790537 34.0060 BFGS: 166 09:12:39 -872.125893 33.8997 BFGS: 167 09:12:39 -875.393516 33.7630 BFGS: 168 09:12:39 -878.583929 33.6617 BFGS: 169 09:12:39 -881.686171 33.4911 BFGS: 170 09:12:39 -884.738299 33.2933 BFGS: 171 09:12:39 -887.740696 33.0782 BFGS: 172 09:12:39 -890.681734 32.8429 BFGS: 173 09:12:39 -893.574065 32.5863 BFGS: 174 09:12:40 -896.410630 32.3370 BFGS: 175 09:12:40 -899.192096 32.0532 BFGS: 176 09:12:40 -901.918895 31.7635 BFGS: 177 09:12:40 -904.616817 31.4584 BFGS: 178 09:12:40 -907.261980 31.1449 BFGS: 179 09:12:40 -909.880580 30.8155 BFGS: 180 09:12:40 -912.457269 30.4833 BFGS: 181 09:12:40 -915.021614 30.1378 BFGS: 182 09:12:40 -917.554400 29.7941 BFGS: 183 09:12:40 -920.081209 29.4707 BFGS: 184 09:12:41 -922.563478 29.1185 BFGS: 185 09:12:41 -925.047139 28.7596 BFGS: 186 09:12:41 -927.529625 28.3990 BFGS: 187 09:12:41 -930.019920 28.0338 BFGS: 188 09:12:41 -932.520888 27.6726 BFGS: 189 09:12:41 -935.028821 27.3202 BFGS: 190 09:12:41 -937.543770 26.9731 BFGS: 191 09:12:41 -940.070095 26.6345 BFGS: 192 09:12:41 -942.615476 26.3112 BFGS: 193 09:12:41 -945.161866 25.9900 BFGS: 194 09:12:41 -947.831463 25.6532 BFGS: 195 09:12:41 -950.703671 25.2876 BFGS: 196 09:12:41 -953.923661 24.8689 BFGS: 197 09:12:42 -957.564833 24.3840 BFGS: 198 09:12:42 -961.778263 23.7992 BFGS: 199 09:12:42 -966.552043 23.0870 BFGS: 200 09:12:42 -971.157839 22.3988 BFGS: 201 09:12:42 -975.371578 21.7170 BFGS: 202 09:12:42 -979.298966 21.0768 BFGS: 203 09:12:42 -982.952829 20.4325 BFGS: 204 09:12:42 -986.284245 19.8659 BFGS: 205 09:12:42 -989.386317 19.3036 BFGS: 206 09:12:42 -992.256661 18.8981 BFGS: 207 09:12:42 -994.970462 18.9451 BFGS: 208 09:12:42 -997.533684 19.1051 BFGS: 209 09:12:42 -1000.000310 19.2392 BFGS: 210 09:12:42 -1002.374840 19.3693 BFGS: 211 09:12:43 -1004.695337 19.4859 BFGS: 212 09:12:43 -1006.947489 19.5894 BFGS: 213 09:12:43 -1009.179083 19.6853 BFGS: 214 09:12:43 -1011.387825 19.7724 BFGS: 215 09:12:43 -1013.634387 19.8562 BFGS: 216 09:12:43 -1015.881808 19.9247 BFGS: 217 09:12:43 -1018.227897 19.9931 BFGS: 218 09:12:43 -1020.585059 20.0264 BFGS: 219 09:12:43 -1023.122320 20.0784 BFGS: 220 09:12:43 -1025.659546 20.0774 BFGS: 221 09:12:43 -1028.454158 20.0939 BFGS: 222 09:12:43 -1031.251582 20.0402 BFGS: 223 09:12:43 -1034.338491 19.9685 BFGS: 224 09:12:43 -1037.479316 19.8207 BFGS: 225 09:12:43 -1040.904662 19.6203 BFGS: 226 09:12:43 -1044.368932 19.3104 BFGS: 227 09:12:43 -1048.050305 18.9102 BFGS: 228 09:12:43 -1051.679867 18.3281 BFGS: 229 09:12:44 -1055.348113 17.7823 BFGS: 230 09:12:44 -1058.680988 16.7415 BFGS: 231 09:12:44 -1061.748175 16.2619 BFGS: 232 09:12:44 -1064.568915 15.3536 BFGS: 233 09:12:44 -1066.892822 16.7750 BFGS: 234 09:12:44 -1068.798994 17.7879 BFGS: 235 09:12:44 -1070.597496 18.5042 BFGS: 236 09:12:44 -1072.228857 18.9008 BFGS: 237 09:12:44 -1073.874193 19.1197 BFGS: 238 09:12:44 -1075.455589 19.1584 BFGS: 239 09:12:44 -1077.065913 19.0407 BFGS: 240 09:12:44 -1078.653423 18.8246 BFGS: 241 09:12:44 -1080.220485 18.4722 BFGS: 242 09:12:44 -1081.763338 18.0732 BFGS: 243 09:12:44 -1083.317732 17.5564 BFGS: 244 09:12:44 -1084.863855 17.0299 BFGS: 245 09:12:44 -1086.422863 16.3944 BFGS: 246 09:12:44 -1087.979257 15.7811 BFGS: 247 09:12:45 -1089.563379 15.0595 BFGS: 248 09:12:45 -1091.153320 14.3810 BFGS: 249 09:12:45 -1092.783164 13.9696 BFGS: 250 09:12:45 -1094.427638 14.7417 BFGS: 251 09:12:45 -1096.127934 15.8034 BFGS: 252 09:12:45 -1097.845493 16.8969 BFGS: 253 09:12:45 -1099.645292 17.9475 BFGS: 254 09:12:45 -1101.483036 19.0292 BFGS: 255 09:12:45 -1103.439434 20.0369 BFGS: 256 09:12:45 -1105.440470 21.0755 BFGS: 257 09:12:45 -1107.626808 22.0124 BFGS: 258 09:12:45 -1109.754594 23.0071 BFGS: 259 09:12:45 -1112.093240 25.1259 BFGS: 260 09:12:45 -1114.195426 26.5524 BFGS: 261 09:12:45 -1116.484390 29.0057 BFGS: 262 09:12:45 -1118.548041 30.8140 BFGS: 263 09:12:46 -1120.772562 33.5424 BFGS: 264 09:12:46 -1122.842699 35.5697 BFGS: 265 09:12:46 -1125.200345 38.3895 BFGS: 266 09:12:46 -1127.679517 40.3377 BFGS: 267 09:12:46 -1131.194652 43.2328 BFGS: 268 09:12:46 -1136.407145 43.7073 BFGS: 269 09:12:46 -1139.812651 43.5675 BFGS: 270 09:12:46 -1143.298582 41.7499 BFGS: 271 09:12:46 -1146.787946 40.1831 BFGS: 272 09:12:46 -1150.433729 38.1938 BFGS: 273 09:12:46 -1154.083191 36.2531 BFGS: 274 09:12:46 -1157.806164 34.1880 BFGS: 275 09:12:46 -1161.599689 32.0772 BFGS: 276 09:12:46 -1165.542153 29.8784 BFGS: 277 09:12:46 -1169.744875 27.5939 BFGS: 278 09:12:46 -1174.408956 26.4269 BFGS: 279 09:12:46 -1179.862306 27.8608 BFGS: 280 09:12:47 -1184.402321 28.8576 BFGS: 281 09:12:47 -1188.574546 29.9735 BFGS: 282 09:12:47 -1192.663789 30.8294 BFGS: 283 09:12:47 -1196.827479 31.2721 BFGS: 284 09:12:47 -1201.244345 31.3919 BFGS: 285 09:12:47 -1206.096334 31.1236 BFGS: 286 09:12:47 -1211.517463 30.3158 BFGS: 287 09:12:47 -1216.765728 28.8936 BFGS: 288 09:12:47 -1221.043373 27.1497 BFGS: 289 09:12:47 -1224.169685 26.2433 BFGS: 290 09:12:47 -1226.859144 25.4652 BFGS: 291 09:12:47 -1229.369303 24.3332 BFGS: 292 09:12:47 -1231.783285 23.1977 BFGS: 293 09:12:47 -1234.141347 22.0161 BFGS: 294 09:12:47 -1236.459680 20.5896 BFGS: 295 09:12:48 -1238.726829 19.9207 BFGS: 296 09:12:48 -1240.707088 19.9930 BFGS: 297 09:12:48 -1242.349262 20.0787 BFGS: 298 09:12:48 -1243.727804 20.1503 BFGS: 299 09:12:48 -1244.886589 20.1853 BFGS: 300 09:12:48 -1245.849024 20.1893 BFGS: 301 09:12:48 -1246.641623 20.1483 BFGS: 302 09:12:48 -1247.278355 20.0572 BFGS: 303 09:12:48 -1247.774041 19.9181 BFGS: 304 09:12:48 -1248.158746 19.7233 BFGS: 305 09:12:48 -1248.510674 19.4186 BFGS: 306 09:12:48 -1248.978133 19.0169 BFGS: 307 09:12:48 -1250.152324 18.0747 BFGS: 308 09:12:48 -1252.295472 15.8641 BFGS: 309 09:12:49 -1255.562345 14.7910 BFGS: 310 09:12:49 -1259.140563 14.7836 BFGS: 311 09:12:49 -1264.231756 14.6528 BFGS: 312 09:12:49 -1271.127844 15.2446 BFGS: 313 09:12:49 -1275.604734 15.1193 BFGS: 314 09:12:49 -1277.617457 14.3997 BFGS: 315 09:12:49 -1279.151876 15.7103 BFGS: 316 09:12:49 -1280.231972 16.1291 BFGS: 317 09:12:49 -1281.262431 16.2308 BFGS: 318 09:12:49 -1282.344037 15.8004 BFGS: 319 09:12:49 -1283.619910 14.8727 BFGS: 320 09:12:49 -1285.096893 13.1135 BFGS: 321 09:12:49 -1286.904761 10.2698 BFGS: 322 09:12:50 -1289.109746 10.9043 BFGS: 323 09:12:50 -1290.623725 11.4773 BFGS: 324 09:12:50 -1291.603068 9.7418 BFGS: 325 09:12:50 -1292.152553 7.4125 BFGS: 326 09:12:50 -1292.468707 5.3299 BFGS: 327 09:12:50 -1292.700891 5.7725 BFGS: 328 09:12:50 -1292.961672 5.9948 BFGS: 329 09:12:50 -1293.281486 5.5053 BFGS: 330 09:12:50 -1293.680659 4.2836 BFGS: 331 09:12:50 -1294.020868 3.1723 BFGS: 332 09:12:50 -1294.341943 1.8960 BFGS: 333 09:12:50 -1294.544054 0.9879 BFGS: 334 09:12:50 -1294.574170 0.9685 BFGS: 335 09:12:50 -1294.585065 1.1422 BFGS: 336 09:12:51 -1294.589924 1.3526 BFGS: 337 09:12:51 -1294.592736 1.5442 BFGS: 338 09:12:51 -1294.594115 1.5862 BFGS: 339 09:12:51 -1294.595816 1.6351 BFGS: 340 09:12:51 -1294.596180 1.6019 BFGS: 341 09:12:51 -1294.597183 1.5065 BFGS: 342 09:12:51 -1294.598564 1.4157 BFGS: 343 09:12:51 -1294.602541 1.2345 BFGS: 344 09:12:51 -1294.610803 0.9699 BFGS: 345 09:12:52 -1294.627996 0.7071 BFGS: 346 09:12:52 -1294.653697 0.8194 BFGS: 347 09:12:52 -1294.677223 0.6704 BFGS: 348 09:12:52 -1294.687552 0.4166 BFGS: 349 09:12:52 -1294.689795 0.4263 BFGS: 350 09:12:52 -1294.690675 0.4318 BFGS: 351 09:12:52 -1294.691368 0.4568 BFGS: 352 09:12:52 -1294.691616 0.4603 BFGS: 353 09:12:52 -1294.694246 0.5283 BFGS: 354 09:12:52 -1294.697038 0.5905 BFGS: 355 09:12:52 -1294.709625 0.9555 BFGS: 356 09:12:52 -1294.727887 1.3169 BFGS: 357 09:12:52 -1294.768820 1.4682 BFGS: 358 09:12:52 -1294.865659 1.4087 BFGS: 359 09:12:52 -1294.964913 0.9400 BFGS: 360 09:12:53 -1295.003388 0.5358 BFGS: 361 09:12:53 -1294.926999 0.8759 BFGS: 362 09:12:53 -1295.016808 0.0896 BFGS: 363 09:12:53 -1295.017538 0.0296 BFGS: 364 09:12:53 -1295.017683 0.0203 BFGS: 365 09:12:53 -1295.017704 0.0075 BFGS: 366 09:12:53 -1295.017706 0.0032 BFGS: 367 09:12:53 -1295.017706 0.0007 BFGS: 368 09:12:53 -1295.017706 0.0003 BFGS: 369 09:12:53 -1295.017706 0.0001 BFGS: 370 09:12:53 -1295.017706 0.0000 BFGS: 371 09:12:53 -1295.017706 0.0000 BFGS: 372 09:12:53 -1295.017706 0.0000 BFGS: 373 09:12:53 -1295.017706 0.0000 BFGS: 374 09:12:53 -1295.017706 0.0000 BFGS: 375 09:12:54 -1295.017706 0.0000 BFGS: 376 09:12:54 -1295.017706 0.0000 BFGS: 377 09:12:54 -1295.017706 0.0000 BFGS: 378 09:12:55 -1295.017706 0.0000 Minimization converged after 378 steps. Maximum force component: 9.292514434189739e-09 eV/Angstrom Maximum stress component: 7.725162963781429e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.12528294 0.6041112 0.25849174] [0.37471706 0.3958888 0.75849174] [0.87471706 0.1041112 0.24150826] [0.62528294 0.8958888 0.74150826] [0.87471706 0.3958888 0.74150826] [0.62528294 0.6041112 0.24150826] [0.12528294 0.8958888 0.75849174] [0.37471706 0.1041112 0.25849174] [0.87452423 0.38077692 0.27357844] [0.62547577 0.61922308 0.77357844] [0.12547577 0.88077692 0.22642156] [0.37452423 0.11922308 0.72642156] [0.12547577 0.61922308 0.72642156] [0.37452423 0.38077692 0.22642156] [0.87452423 0.11922308 0.77357844] [0.62547577 0.88077692 0.27357844] [0.13772066 0.33098044 0.40897895] [0.36227934 0.66901956 0.90897895] [0.86227934 0.83098044 0.09102105] [0.63772066 0.16901956 0.59102105] [0.86227934 0.66901956 0.59102105] [0.63772066 0.33098044 0.09102105] [0.13772066 0.16901956 0.90897895] [0.36227934 0.83098044 0.40897895] [0.88864043 0.66674831 0.90866561] [0.61135957 0.33325169 0.40866561] [0.11135957 0.16674831 0.59133439] [0.38864043 0.83325169 0.09133439] [0.11135957 0.33325169 0.09133439] [0.38864043 0.66674831 0.59133439] [0.88864043 0.83325169 0.40866561] [0.61135957 0.16674831 0.90866561]] cellpar = Cell([[4.749633076151005, 5.253577400547749e-35, 0.0], [3.812236049933985e-34, 6.893157751423738, 0.0], [0.0, 0.0, 4.298562576852924]]) forces = [[-9.29251443e-09 -2.71947531e-09 -3.10909449e-09] [ 9.29251443e-09 2.71947531e-09 -3.10909449e-09] [ 9.29251443e-09 -2.71947531e-09 3.10909449e-09] [-9.29251443e-09 2.71947531e-09 3.10909449e-09] [ 9.29251443e-09 2.71947531e-09 3.10909449e-09] [-9.29251443e-09 -2.71947531e-09 3.10909449e-09] [-9.29251443e-09 2.71947531e-09 -3.10909449e-09] [ 9.29251443e-09 -2.71947531e-09 -3.10909449e-09] [ 7.68234761e-10 2.57809169e-09 -7.41943392e-10] [-7.68234761e-10 -2.57809169e-09 -7.41943392e-10] [-7.68234761e-10 2.57809169e-09 7.41943392e-10] [ 7.68234761e-10 -2.57809169e-09 7.41943392e-10] [-7.68234761e-10 -2.57809169e-09 7.41943392e-10] [ 7.68234761e-10 2.57809169e-09 7.41943392e-10] [ 7.68234761e-10 -2.57809169e-09 -7.41943392e-10] [-7.68234761e-10 2.57809169e-09 -7.41943392e-10] [-4.55985133e-10 -1.90741232e-09 -4.18609039e-09] [ 4.55985133e-10 1.90741232e-09 -4.18609039e-09] [ 4.55985133e-10 -1.90741232e-09 4.18609039e-09] [-4.55985133e-10 1.90741232e-09 4.18609039e-09] [ 4.55985133e-10 1.90741232e-09 4.18609039e-09] [-4.55985133e-10 -1.90741232e-09 4.18609039e-09] [-4.55985133e-10 1.90741232e-09 -4.18609039e-09] [ 4.55985133e-10 -1.90741232e-09 -4.18609039e-09] [ 3.80996405e-09 3.08412922e-09 -1.60775966e-09] [-3.80996405e-09 -3.08412922e-09 -1.60775966e-09] [-3.80996405e-09 3.08412922e-09 1.60775966e-09] [ 3.80996405e-09 -3.08412922e-09 1.60775966e-09] [-3.80996405e-09 -3.08412922e-09 1.60775966e-09] [ 3.80996405e-09 3.08412922e-09 1.60775966e-09] [ 3.80996405e-09 -3.08412922e-09 -1.60775966e-09] [-3.80996405e-09 3.08412922e-09 -1.60775966e-09]] stress = [-7.72516296e-10 1.70184451e-10 -5.10627522e-10 0.00000000e+00 0.00000000e+00 6.25480307e-44] energy per atom = -40.469303320854266 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0