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 11:43:56 190.667226 757.282045 BFGS: 1 11:43:57 -90.887425 376.319282 BFGS: 2 11:43:57 -227.254306 222.368924 BFGS: 3 11:43:57 -255.729377 224.031327 BFGS: 4 11:43:57 -307.855189 170.961605 BFGS: 5 11:43:57 -351.506018 119.206496 BFGS: 6 11:43:57 -384.126547 76.248922 BFGS: 7 11:43:57 -400.287695 54.338854 BFGS: 8 11:43:57 -409.047827 42.533406 BFGS: 9 11:43:57 -415.682729 34.201769 BFGS: 10 11:43:57 -420.982307 27.306653 BFGS: 11 11:43:57 -425.460367 21.380421 BFGS: 12 11:43:57 -429.109914 16.461241 BFGS: 13 11:43:57 -431.970834 14.942254 BFGS: 14 11:43:57 -434.235389 13.866492 BFGS: 15 11:43:57 -436.135549 13.399959 BFGS: 16 11:43:57 -437.834949 12.915607 BFGS: 17 11:43:57 -439.413148 12.809155 BFGS: 18 11:43:58 -440.919747 12.698243 BFGS: 19 11:43:58 -442.393975 12.689539 BFGS: 20 11:43:58 -443.857588 12.719754 BFGS: 21 11:43:58 -445.321440 12.755763 BFGS: 22 11:43:58 -446.789721 12.804057 BFGS: 23 11:43:58 -448.301752 13.017140 BFGS: 24 11:43:58 -449.898986 13.322008 BFGS: 25 11:43:58 -451.631761 13.613143 BFGS: 26 11:43:58 -453.504804 13.869201 BFGS: 27 11:43:58 -455.523358 14.116713 BFGS: 28 11:43:58 -457.660672 14.347870 BFGS: 29 11:43:58 -459.917258 14.578616 BFGS: 30 11:43:58 -462.266407 14.808030 BFGS: 31 11:43:58 -464.720111 15.031479 BFGS: 32 11:43:58 -467.254066 15.261415 BFGS: 33 11:43:58 -469.900978 15.498025 BFGS: 34 11:43:58 -472.024694 15.752757 BFGS: 35 11:43:58 -474.854134 15.974511 BFGS: 36 11:43:58 -477.763495 16.195796 BFGS: 37 11:43:58 -480.845554 16.415337 BFGS: 38 11:43:58 -484.067915 16.634621 BFGS: 39 11:43:58 -487.423261 16.852807 BFGS: 40 11:43:58 -490.904128 17.080477 BFGS: 41 11:43:58 -494.491069 17.284872 BFGS: 42 11:43:58 -498.179126 17.482268 BFGS: 43 11:43:58 -501.875537 17.671559 BFGS: 44 11:43:58 -505.549755 17.832568 BFGS: 45 11:43:58 -509.159371 17.969726 BFGS: 46 11:43:58 -512.671841 18.089302 BFGS: 47 11:43:58 -516.046347 18.167473 BFGS: 48 11:43:58 -519.360483 18.229453 BFGS: 49 11:43:58 -522.587494 18.269186 BFGS: 50 11:43:58 -525.723615 18.292759 BFGS: 51 11:43:58 -528.723545 18.285262 BFGS: 52 11:43:58 -531.558553 18.257296 BFGS: 53 11:43:59 -534.245279 18.213552 BFGS: 54 11:43:59 -536.791404 18.144562 BFGS: 55 11:43:59 -539.210623 18.064136 BFGS: 56 11:43:59 -541.520534 17.967843 BFGS: 57 11:43:59 -543.738022 17.859956 BFGS: 58 11:43:59 -545.864907 17.747891 BFGS: 59 11:43:59 -547.907409 17.621007 BFGS: 60 11:43:59 -549.876440 17.487208 BFGS: 61 11:43:59 -551.781160 17.353606 BFGS: 62 11:43:59 -553.627848 17.207744 BFGS: 63 11:43:59 -555.424198 17.057512 BFGS: 64 11:43:59 -557.177596 16.902957 BFGS: 65 11:44:00 -558.895428 16.747492 BFGS: 66 11:44:00 -560.584510 16.585713 BFGS: 67 11:44:00 -562.256091 16.422780 BFGS: 68 11:44:00 -563.915834 16.252797 BFGS: 69 11:44:00 -565.572452 16.078515 BFGS: 70 11:44:00 -567.242408 15.900379 BFGS: 71 11:44:00 -568.919352 15.721731 BFGS: 72 11:44:00 -570.607771 15.526558 BFGS: 73 11:44:00 -572.307493 15.332895 BFGS: 74 11:44:00 -574.032547 15.127304 BFGS: 75 11:44:00 -575.797398 14.913275 BFGS: 76 11:44:00 -577.619308 14.691350 BFGS: 77 11:44:00 -579.517401 14.467401 BFGS: 78 11:44:00 -581.512465 14.241733 BFGS: 79 11:44:00 -583.628459 14.002743 BFGS: 80 11:44:00 -585.904040 13.749694 BFGS: 81 11:44:00 -588.386027 13.495983 BFGS: 82 11:44:00 -591.001895 13.247540 BFGS: 83 11:44:00 -593.660394 13.014688 BFGS: 84 11:44:00 -596.390897 12.801722 BFGS: 85 11:44:00 -599.199643 12.616494 BFGS: 86 11:44:00 -602.111601 12.464788 BFGS: 87 11:44:00 -605.169447 12.338747 BFGS: 88 11:44:00 -608.422034 12.714713 BFGS: 89 11:44:00 -611.962171 13.322789 BFGS: 90 11:44:01 -615.839081 14.003063 BFGS: 91 11:44:01 -620.107631 14.754252 BFGS: 92 11:44:01 -624.787774 15.581694 BFGS: 93 11:44:01 -629.890278 16.440609 BFGS: 94 11:44:01 -635.481432 17.567529 BFGS: 95 11:44:01 -641.615303 19.091133 BFGS: 96 11:44:01 -648.412405 20.240859 BFGS: 97 11:44:01 -655.798008 19.682297 BFGS: 98 11:44:01 -661.302789 18.568680 BFGS: 99 11:44:01 -665.379958 18.757805 BFGS: 100 11:44:01 -669.087626 19.139909 BFGS: 101 11:44:01 -672.717587 19.561136 BFGS: 102 11:44:01 -676.379237 19.954736 BFGS: 103 11:44:01 -680.130445 20.303044 BFGS: 104 11:44:01 -683.474739 20.543461 BFGS: 105 11:44:01 -686.218921 20.644224 BFGS: 106 11:44:01 -688.267680 20.660862 BFGS: 107 11:44:01 -689.943403 20.760034 BFGS: 108 11:44:01 -691.546002 20.893047 BFGS: 109 11:44:01 -693.122583 21.048228 BFGS: 110 11:44:01 -694.725613 21.208202 BFGS: 111 11:44:01 -696.348199 21.371310 BFGS: 112 11:44:01 -697.992076 21.527760 BFGS: 113 11:44:02 -699.649436 21.679767 BFGS: 114 11:44:02 -701.309747 21.852619 BFGS: 115 11:44:02 -703.016039 22.040985 BFGS: 116 11:44:02 -704.761510 22.263997 BFGS: 117 11:44:02 -706.573992 22.512221 BFGS: 118 11:44:02 -708.444259 22.788033 BFGS: 119 11:44:02 -710.374495 23.091390 BFGS: 120 11:44:02 -712.348915 23.408766 BFGS: 121 11:44:02 -714.380361 23.744657 BFGS: 122 11:44:02 -716.440049 24.104028 BFGS: 123 11:44:02 -718.559952 24.477390 BFGS: 124 11:44:02 -720.715950 24.856670 BFGS: 125 11:44:02 -722.907913 25.234184 BFGS: 126 11:44:02 -725.142003 25.616091 BFGS: 127 11:44:02 -727.413217 25.995570 BFGS: 128 11:44:02 -729.705553 26.374618 BFGS: 129 11:44:02 -732.021503 26.758847 BFGS: 130 11:44:02 -734.348795 27.138008 BFGS: 131 11:44:02 -736.900839 27.207320 BFGS: 132 11:44:02 -739.382125 27.430770 BFGS: 133 11:44:02 -741.901325 27.723315 BFGS: 134 11:44:02 -744.532973 28.011337 BFGS: 135 11:44:03 -747.303545 28.297319 BFGS: 136 11:44:03 -750.244589 28.587690 BFGS: 137 11:44:03 -753.379493 28.880486 BFGS: 138 11:44:03 -756.727090 29.198503 BFGS: 139 11:44:03 -760.308405 29.509448 BFGS: 140 11:44:03 -764.124294 29.829088 BFGS: 141 11:44:03 -768.173617 30.161311 BFGS: 142 11:44:03 -772.466016 30.499323 BFGS: 143 11:44:03 -777.006221 30.839965 BFGS: 144 11:44:03 -781.720002 31.194387 BFGS: 145 11:44:03 -786.620727 31.532334 BFGS: 146 11:44:03 -791.647581 31.869150 BFGS: 147 11:44:03 -796.492927 32.171817 BFGS: 148 11:44:03 -801.181326 32.443114 BFGS: 149 11:44:03 -805.753095 32.708513 BFGS: 150 11:44:03 -810.198509 32.935950 BFGS: 151 11:44:03 -814.551586 33.159319 BFGS: 152 11:44:03 -818.835576 33.350818 BFGS: 153 11:44:03 -823.050607 33.529193 BFGS: 154 11:44:03 -827.196281 33.685273 BFGS: 155 11:44:03 -831.281559 33.821054 BFGS: 156 11:44:03 -835.314246 33.932059 BFGS: 157 11:44:03 -839.287201 34.027334 BFGS: 158 11:44:04 -843.204866 34.107372 BFGS: 159 11:44:04 -847.072616 34.159792 BFGS: 160 11:44:04 -850.883500 34.194065 BFGS: 161 11:44:04 -854.619988 34.199919 BFGS: 162 11:44:04 -858.281194 34.185778 BFGS: 163 11:44:04 -861.861839 34.156124 BFGS: 164 11:44:04 -865.350309 34.091756 BFGS: 165 11:44:04 -868.790537 34.006046 BFGS: 166 11:44:04 -872.125893 33.899694 BFGS: 167 11:44:04 -875.393516 33.763011 BFGS: 168 11:44:04 -878.583929 33.661732 BFGS: 169 11:44:04 -881.686171 33.491142 BFGS: 170 11:44:04 -884.738299 33.293325 BFGS: 171 11:44:04 -887.740696 33.078200 BFGS: 172 11:44:04 -890.681734 32.842902 BFGS: 173 11:44:04 -893.574065 32.586252 BFGS: 174 11:44:04 -896.410630 32.336965 BFGS: 175 11:44:04 -899.192096 32.053227 BFGS: 176 11:44:04 -901.918895 31.763463 BFGS: 177 11:44:04 -904.616817 31.458431 BFGS: 178 11:44:04 -907.261980 31.144877 BFGS: 179 11:44:05 -909.880580 30.815508 BFGS: 180 11:44:05 -912.457269 30.483312 BFGS: 181 11:44:05 -915.021614 30.137765 BFGS: 182 11:44:05 -917.554400 29.794105 BFGS: 183 11:44:05 -920.081209 29.470686 BFGS: 184 11:44:05 -922.563478 29.118545 BFGS: 185 11:44:05 -925.047139 28.759640 BFGS: 186 11:44:05 -927.529625 28.398992 BFGS: 187 11:44:05 -930.019920 28.033831 BFGS: 188 11:44:05 -932.520888 27.672564 BFGS: 189 11:44:05 -935.028821 27.320178 BFGS: 190 11:44:05 -937.543770 26.973093 BFGS: 191 11:44:05 -940.070095 26.634450 BFGS: 192 11:44:05 -942.615476 26.311199 BFGS: 193 11:44:05 -945.161866 25.989971 BFGS: 194 11:44:05 -947.831463 25.653224 BFGS: 195 11:44:05 -950.703671 25.287614 BFGS: 196 11:44:05 -953.923661 24.868946 BFGS: 197 11:44:05 -957.564833 24.384026 BFGS: 198 11:44:06 -961.778263 23.799214 BFGS: 199 11:44:06 -966.552043 23.086968 BFGS: 200 11:44:06 -971.157839 22.398820 BFGS: 201 11:44:06 -975.371578 21.717008 BFGS: 202 11:44:06 -979.298966 21.076759 BFGS: 203 11:44:06 -982.952829 20.432473 BFGS: 204 11:44:06 -986.284245 19.865859 BFGS: 205 11:44:06 -989.386317 19.303634 BFGS: 206 11:44:06 -992.256661 18.898063 BFGS: 207 11:44:06 -994.970462 18.945095 BFGS: 208 11:44:06 -997.533684 19.105134 BFGS: 209 11:44:06 -1000.000310 19.239243 BFGS: 210 11:44:06 -1002.374840 19.369276 BFGS: 211 11:44:06 -1004.695337 19.485861 BFGS: 212 11:44:06 -1006.947489 19.589418 BFGS: 213 11:44:06 -1009.179083 19.685276 BFGS: 214 11:44:06 -1011.387825 19.772446 BFGS: 215 11:44:06 -1013.634387 19.856166 BFGS: 216 11:44:06 -1015.881808 19.924720 BFGS: 217 11:44:07 -1018.227897 19.993089 BFGS: 218 11:44:07 -1020.585059 20.026420 BFGS: 219 11:44:07 -1023.122320 20.078420 BFGS: 220 11:44:07 -1025.659546 20.077354 BFGS: 221 11:44:07 -1028.454158 20.093852 BFGS: 222 11:44:07 -1031.251582 20.040194 BFGS: 223 11:44:07 -1034.338491 19.968476 BFGS: 224 11:44:07 -1037.479316 19.820716 BFGS: 225 11:44:07 -1040.904662 19.620309 BFGS: 226 11:44:07 -1044.368932 19.310378 BFGS: 227 11:44:07 -1048.050305 18.910166 BFGS: 228 11:44:07 -1051.679867 18.328130 BFGS: 229 11:44:07 -1055.348113 17.782330 BFGS: 230 11:44:07 -1058.680988 16.741485 BFGS: 231 11:44:07 -1061.748175 16.261907 BFGS: 232 11:44:07 -1064.568915 15.353573 BFGS: 233 11:44:07 -1066.892822 16.775041 BFGS: 234 11:44:07 -1068.798994 17.787949 BFGS: 235 11:44:08 -1070.597496 18.504164 BFGS: 236 11:44:08 -1072.228857 18.900774 BFGS: 237 11:44:08 -1073.874193 19.119690 BFGS: 238 11:44:08 -1075.455589 19.158353 BFGS: 239 11:44:08 -1077.065913 19.040730 BFGS: 240 11:44:08 -1078.653423 18.824593 BFGS: 241 11:44:08 -1080.220485 18.472231 BFGS: 242 11:44:08 -1081.763338 18.073222 BFGS: 243 11:44:08 -1083.317732 17.556417 BFGS: 244 11:44:08 -1084.863855 17.029914 BFGS: 245 11:44:09 -1086.422863 16.394365 BFGS: 246 11:44:09 -1087.979257 15.781058 BFGS: 247 11:44:09 -1089.563379 15.059520 BFGS: 248 11:44:09 -1091.153320 14.380999 BFGS: 249 11:44:09 -1092.783164 13.969619 BFGS: 250 11:44:09 -1094.427638 14.741726 BFGS: 251 11:44:09 -1096.127934 15.803449 BFGS: 252 11:44:09 -1097.845493 16.896896 BFGS: 253 11:44:09 -1099.645292 17.947521 BFGS: 254 11:44:09 -1101.483036 19.029165 BFGS: 255 11:44:09 -1103.439434 20.036875 BFGS: 256 11:44:09 -1105.440470 21.075477 BFGS: 257 11:44:09 -1107.626808 22.012361 BFGS: 258 11:44:10 -1109.754594 23.007122 BFGS: 259 11:44:10 -1112.093240 25.125856 BFGS: 260 11:44:10 -1114.195426 26.552439 BFGS: 261 11:44:10 -1116.484390 29.005706 BFGS: 262 11:44:10 -1118.548041 30.814021 BFGS: 263 11:44:10 -1120.772562 33.542417 BFGS: 264 11:44:10 -1122.842699 35.569659 BFGS: 265 11:44:10 -1125.200345 38.389526 BFGS: 266 11:44:10 -1127.679517 40.337661 BFGS: 267 11:44:10 -1131.194652 43.232822 BFGS: 268 11:44:10 -1136.407145 43.707307 BFGS: 269 11:44:10 -1139.812651 43.567459 BFGS: 270 11:44:10 -1143.298582 41.749910 BFGS: 271 11:44:10 -1146.787946 40.183104 BFGS: 272 11:44:11 -1150.433729 38.193798 BFGS: 273 11:44:11 -1154.083191 36.253082 BFGS: 274 11:44:11 -1157.806164 34.187972 BFGS: 275 11:44:11 -1161.599689 32.077230 BFGS: 276 11:44:11 -1165.542153 29.878421 BFGS: 277 11:44:11 -1169.744875 27.593935 BFGS: 278 11:44:11 -1174.408956 26.426861 BFGS: 279 11:44:11 -1179.862306 27.860823 BFGS: 280 11:44:11 -1184.402321 28.857597 BFGS: 281 11:44:11 -1188.574546 29.973503 BFGS: 282 11:44:11 -1192.663789 30.829397 BFGS: 283 11:44:11 -1196.827479 31.272096 BFGS: 284 11:44:12 -1201.244345 31.391910 BFGS: 285 11:44:12 -1206.096334 31.123620 BFGS: 286 11:44:12 -1211.517463 30.315820 BFGS: 287 11:44:12 -1216.765728 28.893586 BFGS: 288 11:44:12 -1221.043373 27.149743 BFGS: 289 11:44:12 -1224.169685 26.243320 BFGS: 290 11:44:12 -1226.859144 25.465153 BFGS: 291 11:44:12 -1229.369303 24.333239 BFGS: 292 11:44:12 -1231.783285 23.197742 BFGS: 293 11:44:12 -1234.141347 22.016110 BFGS: 294 11:44:12 -1236.459680 20.589643 BFGS: 295 11:44:12 -1238.726829 19.920716 BFGS: 296 11:44:12 -1240.707088 19.993042 BFGS: 297 11:44:12 -1242.349262 20.078717 BFGS: 298 11:44:12 -1243.727804 20.150320 BFGS: 299 11:44:12 -1244.886589 20.185289 BFGS: 300 11:44:13 -1245.849024 20.189323 BFGS: 301 11:44:13 -1246.641623 20.148290 BFGS: 302 11:44:13 -1247.278355 20.057154 BFGS: 303 11:44:13 -1247.774041 19.918102 BFGS: 304 11:44:13 -1248.158746 19.723269 BFGS: 305 11:44:13 -1248.510674 19.418585 BFGS: 306 11:44:13 -1248.978133 19.016873 BFGS: 307 11:44:13 -1250.152324 18.074744 BFGS: 308 11:44:13 -1252.295472 15.864078 BFGS: 309 11:44:13 -1255.562345 14.790995 BFGS: 310 11:44:13 -1259.140563 14.783552 BFGS: 311 11:44:13 -1264.231756 14.652752 BFGS: 312 11:44:13 -1271.127844 15.244552 BFGS: 313 11:44:13 -1275.604734 15.119341 BFGS: 314 11:44:13 -1277.617457 14.399656 BFGS: 315 11:44:13 -1279.151876 15.710291 BFGS: 316 11:44:14 -1280.231972 16.129120 BFGS: 317 11:44:14 -1281.262431 16.230829 BFGS: 318 11:44:14 -1282.344037 15.800442 BFGS: 319 11:44:14 -1283.619910 14.872660 BFGS: 320 11:44:14 -1285.096893 13.113499 BFGS: 321 11:44:14 -1286.904761 10.269820 BFGS: 322 11:44:14 -1289.109746 10.904256 BFGS: 323 11:44:14 -1290.623725 11.477294 BFGS: 324 11:44:14 -1291.603068 9.741803 BFGS: 325 11:44:15 -1292.152553 7.412549 BFGS: 326 11:44:15 -1292.468707 5.329863 BFGS: 327 11:44:15 -1292.700891 5.772487 BFGS: 328 11:44:15 -1292.961672 5.994819 BFGS: 329 11:44:15 -1293.281486 5.505334 BFGS: 330 11:44:15 -1293.680659 4.283601 BFGS: 331 11:44:15 -1294.020868 3.172328 BFGS: 332 11:44:15 -1294.341943 1.895979 BFGS: 333 11:44:15 -1294.544054 0.987893 BFGS: 334 11:44:15 -1294.574170 0.968502 BFGS: 335 11:44:15 -1294.585065 1.142186 BFGS: 336 11:44:16 -1294.589924 1.352632 BFGS: 337 11:44:16 -1294.592736 1.544237 BFGS: 338 11:44:16 -1294.594115 1.586177 BFGS: 339 11:44:16 -1294.595816 1.635062 BFGS: 340 11:44:16 -1294.596180 1.601883 BFGS: 341 11:44:16 -1294.597183 1.506515 BFGS: 342 11:44:16 -1294.598564 1.415668 BFGS: 343 11:44:16 -1294.602541 1.234492 BFGS: 344 11:44:16 -1294.610803 0.969904 BFGS: 345 11:44:16 -1294.627996 0.707147 BFGS: 346 11:44:16 -1294.653697 0.819367 BFGS: 347 11:44:16 -1294.677223 0.670355 BFGS: 348 11:44:17 -1294.687552 0.416646 BFGS: 349 11:44:17 -1294.689795 0.426252 BFGS: 350 11:44:17 -1294.690675 0.431770 BFGS: 351 11:44:17 -1294.691368 0.456797 BFGS: 352 11:44:17 -1294.691616 0.460274 BFGS: 353 11:44:17 -1294.694246 0.528268 BFGS: 354 11:44:17 -1294.697038 0.590458 BFGS: 355 11:44:18 -1294.709625 0.955511 BFGS: 356 11:44:18 -1294.727887 1.316886 BFGS: 357 11:44:18 -1294.768820 1.468250 BFGS: 358 11:44:18 -1294.865659 1.408657 BFGS: 359 11:44:18 -1294.964913 0.939994 BFGS: 360 11:44:19 -1295.003388 0.535767 BFGS: 361 11:44:19 -1294.926999 0.875886 BFGS: 362 11:44:19 -1295.016808 0.089602 BFGS: 363 11:44:20 -1295.017538 0.029606 BFGS: 364 11:44:20 -1295.017683 0.020302 BFGS: 365 11:44:20 -1295.017704 0.007524 BFGS: 366 11:44:20 -1295.017706 0.003180 BFGS: 367 11:44:21 -1295.017706 0.000697 BFGS: 368 11:44:21 -1295.017706 0.000301 BFGS: 369 11:44:21 -1295.017706 0.000050 BFGS: 370 11:44:21 -1295.017706 0.000017 BFGS: 371 11:44:21 -1295.017706 0.000004 BFGS: 372 11:44:22 -1295.017706 0.000002 BFGS: 373 11:44:22 -1295.017706 0.000001 BFGS: 374 11:44:22 -1295.017706 0.000000 BFGS: 375 11:44:22 -1295.017706 0.000000 BFGS: 376 11:44:22 -1295.017706 0.000000 BFGS: 377 11:44:22 -1295.017706 0.000000 BFGS: 378 11:44:22 -1295.017706 0.000000 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