element(s): ['Fe', 'P'] AFLOW prototype label: AB4_mC40_15_ae_4f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0893', '2.0617374', '2.3875386', '113.3069', '0.82677801', '0.25982292', '0.015739599', '0.70930988', '0.2334789', '0.82283753', '0.78419567', '0.24226564', '0.15839739', '0.9511151', '0.28844726', '0.85189168', '0.9761001'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'P', 'P', 'P', 'P'] representative atom coordinates = [[0. 0. 0. ] [0. 0.82677801 0.25 ] [0.25982292 0.0157396 0.70930988] [0.7334789 0.32283753 0.78419567] [0.24226564 0.15839739 0.9511151 ] [0.78844726 0.35189168 0.9761001 ]] spacegroup = 15 cell = [[5.0893, 0, 0], [0, 10.4928, 0], [-4.8075777795692, 0, 11.159371250361]] ========================================= Step Time Energy fmax BFGS: 0 09:20:23 -504.544063 15.9032 BFGS: 1 09:20:23 -519.166145 10.0386 BFGS: 2 09:20:23 -526.170505 9.5829 BFGS: 3 09:20:23 -529.096732 9.5696 BFGS: 4 09:20:23 -530.832552 9.3097 BFGS: 5 09:20:23 -532.250625 9.1860 BFGS: 6 09:20:23 -533.493016 9.0096 BFGS: 7 09:20:23 -534.637814 8.8369 BFGS: 8 09:20:23 -535.719618 8.6882 BFGS: 9 09:20:23 -536.745545 8.4976 BFGS: 10 09:20:23 -537.734949 8.3434 BFGS: 11 09:20:23 -538.688282 8.1758 BFGS: 12 09:20:23 -539.608687 7.9981 BFGS: 13 09:20:23 -540.505461 7.8447 BFGS: 14 09:20:23 -541.374820 7.6684 BFGS: 15 09:20:23 -542.226258 7.5038 BFGS: 16 09:20:23 -543.062628 7.3342 BFGS: 17 09:20:23 -543.884086 7.1648 BFGS: 18 09:20:23 -544.700730 7.0032 BFGS: 19 09:20:23 -545.512505 6.8544 BFGS: 20 09:20:23 -546.325319 6.6864 BFGS: 21 09:20:23 -547.144195 6.5469 BFGS: 22 09:20:23 -547.966676 6.3893 BFGS: 23 09:20:23 -548.790391 6.2491 BFGS: 24 09:20:24 -549.616058 6.0920 BFGS: 25 09:20:24 -550.443784 5.9435 BFGS: 26 09:20:24 -551.273753 5.7928 BFGS: 27 09:20:24 -552.108059 5.6489 BFGS: 28 09:20:24 -552.947279 5.5048 BFGS: 29 09:20:24 -553.793030 5.3701 BFGS: 30 09:20:24 -554.644589 5.2150 BFGS: 31 09:20:24 -555.505984 5.0742 BFGS: 32 09:20:24 -556.376207 4.9181 BFGS: 33 09:20:24 -557.259500 4.7762 BFGS: 34 09:20:24 -558.155502 4.6211 BFGS: 35 09:20:24 -559.067827 4.4784 BFGS: 36 09:20:24 -559.997321 4.3078 BFGS: 37 09:20:24 -560.948414 4.2152 BFGS: 38 09:20:24 -561.737827 4.5410 BFGS: 39 09:20:24 -562.758125 4.6563 BFGS: 40 09:20:24 -563.780242 4.8675 BFGS: 41 09:20:24 -564.838376 5.0161 BFGS: 42 09:20:24 -565.922779 5.2581 BFGS: 43 09:20:24 -567.052128 5.2888 BFGS: 44 09:20:24 -568.183122 5.3638 BFGS: 45 09:20:24 -569.216188 5.7932 BFGS: 46 09:20:24 -570.647193 5.9270 BFGS: 47 09:20:24 -571.972453 6.2136 BFGS: 48 09:20:25 -573.298384 6.5375 BFGS: 49 09:20:25 -574.613719 6.8656 BFGS: 50 09:20:25 -575.760588 7.2544 BFGS: 51 09:20:25 -577.538217 7.5750 BFGS: 52 09:20:25 -578.986545 8.0004 BFGS: 53 09:20:25 -580.443191 8.3857 BFGS: 54 09:20:25 -581.878216 8.7569 BFGS: 55 09:20:25 -583.243356 9.9730 BFGS: 56 09:20:25 -584.466074 12.2062 BFGS: 57 09:20:25 -586.284090 10.2961 BFGS: 58 09:20:25 -587.929397 10.3108 BFGS: 59 09:20:25 -589.539660 10.3684 BFGS: 60 09:20:25 -591.109659 10.3097 BFGS: 61 09:20:25 -592.654574 10.2662 BFGS: 62 09:20:25 -594.177784 10.0576 BFGS: 63 09:20:25 -595.703241 9.9295 BFGS: 64 09:20:25 -597.234859 9.5899 BFGS: 65 09:20:25 -598.801939 9.3863 BFGS: 66 09:20:25 -600.410994 8.9885 BFGS: 67 09:20:25 -602.093981 8.6972 BFGS: 68 09:20:25 -603.855312 9.0227 BFGS: 69 09:20:25 -605.711055 9.5981 BFGS: 70 09:20:25 -607.644544 10.1850 BFGS: 71 09:20:25 -609.632007 10.7618 BFGS: 72 09:20:25 -611.624555 11.3042 BFGS: 73 09:20:25 -613.616029 11.8023 BFGS: 74 09:20:25 -615.603868 12.2629 BFGS: 75 09:20:25 -617.606542 12.6513 BFGS: 76 09:20:25 -619.568215 13.4853 BFGS: 77 09:20:25 -621.538658 15.2453 BFGS: 78 09:20:26 -623.802406 16.1679 BFGS: 79 09:20:26 -626.145061 17.2189 BFGS: 80 09:20:26 -628.804663 18.4801 BFGS: 81 09:20:26 -632.018642 19.7007 BFGS: 82 09:20:26 -635.955232 20.9442 BFGS: 83 09:20:26 -640.901594 21.9840 BFGS: 84 09:20:26 -646.504383 22.7625 BFGS: 85 09:20:26 -652.916705 24.1529 BFGS: 86 09:20:26 -660.062704 25.5218 BFGS: 87 09:20:26 -667.785220 26.4444 BFGS: 88 09:20:26 -675.489196 26.9702 BFGS: 89 09:20:26 -682.472615 26.8395 BFGS: 90 09:20:26 -688.286483 26.1591 BFGS: 91 09:20:26 -692.912000 25.7191 BFGS: 92 09:20:26 -696.449791 25.7708 BFGS: 93 09:20:26 -699.816292 26.5645 BFGS: 94 09:20:26 -703.144698 26.6074 BFGS: 95 09:20:26 -706.609066 27.7435 BFGS: 96 09:20:26 -709.930526 27.4384 BFGS: 97 09:20:26 -713.270393 28.3102 BFGS: 98 09:20:26 -716.417044 28.2165 BFGS: 99 09:20:26 -719.448555 28.5286 BFGS: 100 09:20:26 -722.335029 28.4995 BFGS: 101 09:20:26 -725.117478 28.5418 BFGS: 102 09:20:26 -727.812028 28.4262 BFGS: 103 09:20:26 -730.432073 28.2923 BFGS: 104 09:20:26 -732.975781 28.0301 BFGS: 105 09:20:26 -735.441047 27.7231 BFGS: 106 09:20:26 -737.818350 27.3209 BFGS: 107 09:20:26 -740.099612 26.8765 BFGS: 108 09:20:26 -742.276201 26.3786 BFGS: 109 09:20:27 -744.347005 26.1307 BFGS: 110 09:20:27 -746.313044 26.3170 BFGS: 111 09:20:27 -748.188630 26.3635 BFGS: 112 09:20:27 -749.982764 26.4826 BFGS: 113 09:20:27 -751.714510 26.5367 BFGS: 114 09:20:27 -753.394471 26.6109 BFGS: 115 09:20:27 -755.037001 26.6505 BFGS: 116 09:20:27 -756.650109 26.6924 BFGS: 117 09:20:27 -758.242700 26.7136 BFGS: 118 09:20:27 -759.820325 26.7287 BFGS: 119 09:20:27 -761.387894 26.7270 BFGS: 120 09:20:27 -762.946422 26.7243 BFGS: 121 09:20:27 -764.497527 26.7053 BFGS: 122 09:20:27 -766.041782 26.6825 BFGS: 123 09:20:27 -767.579332 26.6503 BFGS: 124 09:20:27 -769.110780 26.6166 BFGS: 125 09:20:27 -770.635494 26.5768 BFGS: 126 09:20:27 -772.154143 26.5322 BFGS: 127 09:20:27 -773.665795 26.4862 BFGS: 128 09:20:27 -775.169055 26.4451 BFGS: 129 09:20:27 -776.662166 26.3933 BFGS: 130 09:20:27 -778.146076 26.3383 BFGS: 131 09:20:28 -779.620101 26.2850 BFGS: 132 09:20:28 -781.083746 26.2292 BFGS: 133 09:20:28 -782.533894 26.1684 BFGS: 134 09:20:28 -783.974799 26.1019 BFGS: 135 09:20:28 -785.403356 26.0355 BFGS: 136 09:20:28 -786.823191 25.9556 BFGS: 137 09:20:28 -788.232360 25.8699 BFGS: 138 09:20:28 -789.631820 25.7694 BFGS: 139 09:20:28 -791.022707 25.6627 BFGS: 140 09:20:28 -792.406042 25.5370 BFGS: 141 09:20:28 -793.780413 25.4017 BFGS: 142 09:20:28 -795.146596 25.2496 BFGS: 143 09:20:28 -796.502537 25.0788 BFGS: 144 09:20:28 -797.846140 24.8872 BFGS: 145 09:20:28 -799.178547 24.6828 BFGS: 146 09:20:28 -800.488818 24.4549 BFGS: 147 09:20:28 -801.772235 24.2131 BFGS: 148 09:20:29 -803.028045 23.9477 BFGS: 149 09:20:29 -804.256452 23.6670 BFGS: 150 09:20:29 -805.457986 23.3634 BFGS: 151 09:20:29 -806.634450 23.0424 BFGS: 152 09:20:29 -807.787889 22.7004 BFGS: 153 09:20:29 -808.920994 22.3399 BFGS: 154 09:20:29 -810.037250 21.9640 BFGS: 155 09:20:29 -811.139603 21.5655 BFGS: 156 09:20:29 -812.230165 21.1434 BFGS: 157 09:20:29 -813.312486 20.7060 BFGS: 158 09:20:29 -814.391038 20.2497 BFGS: 159 09:20:29 -815.464863 19.7725 BFGS: 160 09:20:29 -816.538721 19.2884 BFGS: 161 09:20:29 -817.611472 18.7868 BFGS: 162 09:20:29 -818.688423 18.2763 BFGS: 163 09:20:29 -819.764317 17.7515 BFGS: 164 09:20:29 -820.848689 17.2222 BFGS: 165 09:20:29 -821.931199 16.6789 BFGS: 166 09:20:29 -823.024899 16.1335 BFGS: 167 09:20:29 -824.118397 15.5750 BFGS: 168 09:20:29 -825.203267 15.4135 BFGS: 169 09:20:29 -826.369066 15.6867 BFGS: 170 09:20:29 -827.663049 15.9738 BFGS: 171 09:20:29 -829.112288 16.2463 BFGS: 172 09:20:29 -830.707914 16.5405 BFGS: 173 09:20:30 -832.452058 16.8183 BFGS: 174 09:20:30 -834.334102 17.0992 BFGS: 175 09:20:30 -836.348937 17.3636 BFGS: 176 09:20:30 -838.485498 17.6086 BFGS: 177 09:20:30 -840.737740 17.8349 BFGS: 178 09:20:30 -843.082732 18.0430 BFGS: 179 09:20:30 -845.512632 18.2266 BFGS: 180 09:20:30 -848.017335 18.3691 BFGS: 181 09:20:30 -850.591663 18.4840 BFGS: 182 09:20:30 -853.229706 18.5777 BFGS: 183 09:20:30 -855.932600 18.6457 BFGS: 184 09:20:30 -858.707051 18.6872 BFGS: 185 09:20:30 -861.555857 18.7048 BFGS: 186 09:20:30 -864.487364 18.7129 BFGS: 187 09:20:30 -867.496807 18.7106 BFGS: 188 09:20:30 -870.581971 18.7076 BFGS: 189 09:20:30 -873.734011 18.6948 BFGS: 190 09:20:30 -876.938622 18.6792 BFGS: 191 09:20:30 -880.183794 18.6574 BFGS: 192 09:20:30 -883.449852 18.6316 BFGS: 193 09:20:30 -886.650807 18.5977 BFGS: 194 09:20:31 -889.751226 18.5471 BFGS: 195 09:20:31 -892.716690 18.4814 BFGS: 196 09:20:31 -895.506279 18.3921 BFGS: 197 09:20:31 -898.007766 18.2801 BFGS: 198 09:20:31 -901.351652 18.2188 BFGS: 199 09:20:31 -904.719148 18.4415 BFGS: 200 09:20:31 -907.721091 18.6230 BFGS: 201 09:20:31 -910.472499 18.7385 BFGS: 202 09:20:31 -912.983905 18.8355 BFGS: 203 09:20:31 -915.268971 18.8768 BFGS: 204 09:20:31 -917.342068 18.9013 BFGS: 205 09:20:31 -919.218615 18.8865 BFGS: 206 09:20:31 -920.910492 18.8518 BFGS: 207 09:20:31 -922.440185 18.7864 BFGS: 208 09:20:31 -923.836456 18.7031 BFGS: 209 09:20:31 -925.122808 18.5930 BFGS: 210 09:20:31 -926.318228 18.4704 BFGS: 211 09:20:31 -927.438962 18.3278 BFGS: 212 09:20:31 -928.497411 18.2515 BFGS: 213 09:20:31 -929.504105 18.2520 BFGS: 214 09:20:31 -930.466497 18.2463 BFGS: 215 09:20:31 -931.390708 18.2363 BFGS: 216 09:20:31 -932.282025 18.2298 BFGS: 217 09:20:32 -933.144084 18.2187 BFGS: 218 09:20:32 -933.980089 18.2088 BFGS: 219 09:20:32 -934.792221 18.1985 BFGS: 220 09:20:32 -935.582796 18.1857 BFGS: 221 09:20:32 -936.353366 18.1716 BFGS: 222 09:20:32 -937.105642 18.1592 BFGS: 223 09:20:32 -937.841072 18.1490 BFGS: 224 09:20:32 -938.561127 18.1427 BFGS: 225 09:20:32 -939.267011 18.1360 BFGS: 226 09:20:32 -939.959851 18.1320 BFGS: 227 09:20:32 -940.640877 18.1337 BFGS: 228 09:20:32 -941.311177 18.1337 BFGS: 229 09:20:32 -941.971445 18.1359 BFGS: 230 09:20:32 -942.622596 18.1400 BFGS: 231 09:20:32 -943.265537 18.1457 BFGS: 232 09:20:32 -943.901306 18.1643 BFGS: 233 09:20:32 -944.530279 18.1714 BFGS: 234 09:20:32 -945.153116 18.1828 BFGS: 235 09:20:32 -945.770536 18.1924 BFGS: 236 09:20:32 -946.383137 18.2035 BFGS: 237 09:20:32 -946.991441 18.2108 BFGS: 238 09:20:33 -947.595766 18.2180 BFGS: 239 09:20:33 -948.197495 18.2267 BFGS: 240 09:20:33 -948.796201 18.2362 BFGS: 241 09:20:33 -949.392957 18.2371 BFGS: 242 09:20:33 -949.986330 18.2429 BFGS: 243 09:20:33 -950.579445 18.2381 BFGS: 244 09:20:33 -951.168703 18.2324 BFGS: 245 09:20:33 -951.758459 18.2222 BFGS: 246 09:20:33 -952.345975 18.2150 BFGS: 247 09:20:33 -952.934503 18.1995 BFGS: 248 09:20:33 -953.522517 18.1806 BFGS: 249 09:20:33 -954.112191 18.1562 BFGS: 250 09:20:33 -954.703150 18.1313 BFGS: 251 09:20:33 -955.295675 18.0972 BFGS: 252 09:20:33 -955.890127 18.0632 BFGS: 253 09:20:34 -956.486792 18.0232 BFGS: 254 09:20:34 -957.086040 17.9813 BFGS: 255 09:20:34 -957.687998 17.9404 BFGS: 256 09:20:34 -958.292889 17.8908 BFGS: 257 09:20:34 -958.900903 17.8419 BFGS: 258 09:20:34 -959.511577 17.7881 BFGS: 259 09:20:34 -960.125507 17.7266 BFGS: 260 09:20:34 -960.742563 17.6633 BFGS: 261 09:20:34 -961.362682 17.5970 BFGS: 262 09:20:34 -961.985381 17.5268 BFGS: 263 09:20:34 -962.610778 17.4553 BFGS: 264 09:20:34 -963.238790 17.3783 BFGS: 265 09:20:35 -963.869214 17.2968 BFGS: 266 09:20:35 -964.502119 17.2132 BFGS: 267 09:20:35 -965.137053 17.1251 BFGS: 268 09:20:35 -965.774000 17.0350 BFGS: 269 09:20:35 -966.412383 16.9408 BFGS: 270 09:20:35 -967.052276 16.8444 BFGS: 271 09:20:35 -967.693115 16.7436 BFGS: 272 09:20:35 -968.335000 16.6410 BFGS: 273 09:20:35 -968.977370 16.5339 BFGS: 274 09:20:35 -969.619928 16.4263 BFGS: 275 09:20:35 -970.262136 16.3116 BFGS: 276 09:20:35 -970.905179 16.1981 BFGS: 277 09:20:35 -971.547422 16.0796 BFGS: 278 09:20:35 -972.190684 15.9684 BFGS: 279 09:20:35 -972.832956 15.8474 BFGS: 280 09:20:35 -973.476355 15.7234 BFGS: 281 09:20:35 -974.118132 15.5914 BFGS: 282 09:20:35 -974.761013 15.4618 BFGS: 283 09:20:35 -975.402116 15.3254 BFGS: 284 09:20:36 -976.044546 15.1905 BFGS: 285 09:20:36 -976.685406 15.0478 BFGS: 286 09:20:36 -977.328146 14.9145 BFGS: 287 09:20:36 -977.970165 14.7704 BFGS: 288 09:20:36 -978.613337 14.6216 BFGS: 289 09:20:36 -979.255205 14.4662 BFGS: 290 09:20:36 -979.899329 14.3116 BFGS: 291 09:20:36 -980.542944 14.1486 BFGS: 292 09:20:36 -981.188023 13.9868 BFGS: 293 09:20:36 -981.833372 13.8181 BFGS: 294 09:20:36 -982.479659 13.6486 BFGS: 295 09:20:36 -983.126704 13.4743 BFGS: 296 09:20:37 -983.773786 13.2951 BFGS: 297 09:20:37 -984.421941 13.1150 BFGS: 298 09:20:37 -985.068645 12.9266 BFGS: 299 09:20:37 -985.717540 12.7477 BFGS: 300 09:20:37 -986.363413 12.5511 BFGS: 301 09:20:37 -987.011219 12.3590 BFGS: 302 09:20:37 -987.654281 12.1445 BFGS: 303 09:20:37 -988.298910 11.9410 BFGS: 304 09:20:37 -988.938909 11.7193 BFGS: 305 09:20:37 -989.579522 11.5028 BFGS: 306 09:20:37 -990.216191 11.2728 BFGS: 307 09:20:37 -990.852353 11.0491 BFGS: 308 09:20:37 -991.484553 10.8127 BFGS: 309 09:20:37 -992.115443 10.5688 BFGS: 310 09:20:37 -992.741520 10.3214 BFGS: 311 09:20:37 -993.364190 10.0626 BFGS: 312 09:20:37 -993.980116 9.7924 BFGS: 313 09:20:37 -994.591869 9.5250 BFGS: 314 09:20:37 -995.197549 9.2401 BFGS: 315 09:20:37 -995.797020 8.9513 BFGS: 316 09:20:37 -996.387992 8.6417 BFGS: 317 09:20:37 -996.971201 8.3240 BFGS: 318 09:20:37 -997.541881 8.0256 BFGS: 319 09:20:37 -998.086339 7.6922 BFGS: 320 09:20:38 -998.607645 7.3552 BFGS: 321 09:20:38 -999.103576 7.0239 BFGS: 322 09:20:38 -999.577493 6.6786 BFGS: 323 09:20:38 -1000.027591 6.3413 BFGS: 324 09:20:38 -1000.457243 5.9917 BFGS: 325 09:20:38 -1000.865556 5.6973 BFGS: 326 09:20:38 -1001.255365 5.5939 BFGS: 327 09:20:38 -1001.627414 5.5028 BFGS: 328 09:20:38 -1001.984288 5.3939 BFGS: 329 09:20:38 -1002.327929 5.3000 BFGS: 330 09:20:38 -1002.661086 5.2333 BFGS: 331 09:20:38 -1002.986829 5.2711 BFGS: 332 09:20:39 -1003.308120 5.3195 BFGS: 333 09:20:39 -1003.630682 5.3795 BFGS: 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1.4968 BFGS: 969 09:21:04 -1147.635272 1.6327 BFGS: 970 09:21:04 -1147.671862 1.5171 BFGS: 971 09:21:04 -1147.699472 1.5880 BFGS: 972 09:21:04 -1147.725863 1.6636 BFGS: 973 09:21:04 -1147.740462 1.5890 BFGS: 974 09:21:04 -1147.747844 1.4781 BFGS: 975 09:21:05 -1147.752954 1.4252 BFGS: 976 09:21:05 -1147.759465 1.4306 BFGS: 977 09:21:05 -1147.772623 1.3674 BFGS: 978 09:21:05 -1147.798635 1.1901 BFGS: 979 09:21:05 -1147.849639 0.9575 BFGS: 980 09:21:05 -1147.926067 0.8256 BFGS: 981 09:21:05 -1147.991978 0.7638 BFGS: 982 09:21:05 -1148.037728 0.5684 BFGS: 983 09:21:05 -1148.066937 0.5172 BFGS: 984 09:21:05 -1148.075258 0.4856 BFGS: 985 09:21:05 -1148.081692 0.4241 BFGS: 986 09:21:05 -1148.087067 0.3610 BFGS: 987 09:21:05 -1148.091638 0.2918 BFGS: 988 09:21:05 -1148.094033 0.2248 BFGS: 989 09:21:05 -1148.095277 0.1933 BFGS: 990 09:21:05 -1148.096172 0.1624 BFGS: 991 09:21:05 -1148.097017 0.0975 BFGS: 992 09:21:05 -1148.097620 0.0963 BFGS: 993 09:21:05 -1148.097906 0.0647 BFGS: 994 09:21:05 -1148.098027 0.0317 BFGS: 995 09:21:05 -1148.098099 0.0252 BFGS: 996 09:21:05 -1148.098146 0.0137 BFGS: 997 09:21:05 -1148.098158 0.0075 BFGS: 998 09:21:05 -1148.098161 0.0027 BFGS: 999 09:21:05 -1148.098162 0.0027 BFGS: 1000 09:21:05 -1148.098162 0.0015 BFGS: 1001 09:21:05 -1148.098162 0.0008 BFGS: 1002 09:21:06 -1148.098162 0.0003 BFGS: 1003 09:21:06 -1148.098162 0.0001 BFGS: 1004 09:21:06 -1148.098162 0.0000 BFGS: 1005 09:21:06 -1148.098162 0.0000 BFGS: 1006 09:21:06 -1148.098162 0.0000 BFGS: 1007 09:21:06 -1148.098162 0.0000 BFGS: 1008 09:21:06 -1148.098162 0.0000 BFGS: 1009 09:21:06 -1148.098162 0.0000 BFGS: 1010 09:21:06 -1148.098162 0.0000 Minimization converged after 1010 steps. Maximum force component: 1.1304017274096257e-08 eV/Angstrom Maximum stress component: 4.0424526656772463e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[0.00000000e+00 1.56878209e-30 7.79432149e-31] [1.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.90023359e-17] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 1.00000000e+00 2.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01] [1.45196035e-15 1.07089788e-11 7.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [5.00000000e-01 2.69764587e-12 6.55845219e-01] [5.00000000e-01 2.69764276e-12 8.44154781e-01] [1.47237778e-11 5.00000000e-01 6.55845219e-01] [1.00000000e+00 5.00000000e-01 8.44154781e-01] [5.00000000e-01 1.00000000e+00 3.44154781e-01] [5.00000000e-01 1.00000000e+00 1.55845219e-01] [1.00000000e+00 5.00000000e-01 3.44154781e-01] [1.47217794e-11 5.00000000e-01 1.55845219e-01] [7.50000000e-01 2.50000000e-01 6.58808079e-01] [2.50000000e-01 2.50000000e-01 8.41191921e-01] [2.50000000e-01 7.50000000e-01 6.58808079e-01] [7.50000000e-01 7.50000000e-01 8.41191921e-01] [2.50000000e-01 7.50000000e-01 3.41191921e-01] [7.50000000e-01 7.50000000e-01 1.58808079e-01] [7.50000000e-01 2.50000000e-01 3.41191921e-01] [2.50000000e-01 2.50000000e-01 1.58808079e-01] [4.89190587e-01 1.66616893e-01 8.94617713e-13] [5.10809413e-01 1.66616893e-01 5.00000000e-01] [9.89190587e-01 6.66616893e-01 8.95949981e-13] [1.08094132e-02 6.66616893e-01 5.00000000e-01] [5.10809413e-01 8.33383107e-01 1.00000000e+00] [4.89190587e-01 8.33383107e-01 5.00000000e-01] [1.08094132e-02 3.33383107e-01 1.00000000e+00] [9.89190587e-01 3.33383107e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 8.47177504e-01] [2.50000000e-01 2.50000000e-01 6.52822496e-01] [2.50000000e-01 7.50000000e-01 8.47177504e-01] [7.50000000e-01 7.50000000e-01 6.52822496e-01] [2.50000000e-01 7.50000000e-01 1.52822496e-01] [7.50000000e-01 7.50000000e-01 3.47177504e-01] [7.50000000e-01 2.50000000e-01 1.52822496e-01] [2.50000000e-01 2.50000000e-01 3.47177504e-01]] cellpar = Cell([[3.976113898943388, -1.942827708980951e-18, 1.046145927496486], [4.4054012370011764e-18, 7.1202938108344584, 7.222229477629442e-17], [-2.7714597082540324, 8.059750449510129e-17, 10.533558632798993]]) forces = [[-3.76392097e-29 -2.80846071e-30 -9.90316348e-30] [-2.73287027e-31 7.94752754e-48 1.03868907e-30] [-1.25464032e-29 1.12338428e-29 -3.30105449e-30] [ 2.82294073e-29 1.12338428e-29 7.42737261e-30] [ 6.97642491e-27 1.13040173e-08 1.14724956e-25] [ 6.97642491e-27 1.13040173e-08 1.14724956e-25] [-6.96197790e-27 -1.13040173e-08 -1.14703386e-25] [-6.92842559e-27 -1.13040173e-08 -1.14703443e-25] [-3.29811790e-09 6.60615407e-10 2.58466745e-09] [ 3.29811790e-09 6.60615407e-10 -2.58466745e-09] [-3.29811790e-09 6.60615407e-10 2.58466745e-09] [ 3.29811790e-09 6.60615407e-10 -2.58466745e-09] [ 3.29811790e-09 -6.60615407e-10 -2.58466745e-09] [-3.29811790e-09 -6.60615407e-10 2.58466745e-09] [ 3.29811790e-09 -6.60615407e-10 -2.58466745e-09] [-3.29811790e-09 -6.60615407e-10 2.58466745e-09] [ 2.21602315e-09 -1.68024088e-10 -2.17541682e-09] [-2.21602315e-09 -1.68024088e-10 2.17541682e-09] [ 2.21602315e-09 -1.68024088e-10 -2.17541682e-09] [-2.21602315e-09 -1.68024088e-10 2.17541682e-09] [-2.21602315e-09 1.68024088e-10 2.17541682e-09] [ 2.21602315e-09 1.68024088e-10 -2.17541682e-09] [-2.21602315e-09 1.68024088e-10 2.17541682e-09] [ 2.21602315e-09 1.68024088e-10 -2.17541682e-09] [ 2.38382087e-09 -1.57860534e-09 -4.63298344e-09] [-2.38382087e-09 -1.57860534e-09 4.63298344e-09] [ 2.38382087e-09 -1.57860534e-09 -4.63298344e-09] [-2.38382087e-09 -1.57860534e-09 4.63298344e-09] [-2.38382087e-09 1.57860534e-09 4.63298344e-09] [ 2.38382087e-09 1.57860534e-09 -4.63298344e-09] [-2.38382087e-09 1.57860534e-09 4.63298344e-09] [ 2.38382087e-09 1.57860534e-09 -4.63298344e-09] [ 1.04002940e-10 2.97227964e-09 3.13073691e-09] [-1.04002940e-10 2.97227964e-09 -3.13073691e-09] [ 1.04002940e-10 2.97227964e-09 3.13073691e-09] [-1.04002940e-10 2.97227964e-09 -3.13073691e-09] [-1.04002940e-10 -2.97227964e-09 -3.13073691e-09] [ 1.04002940e-10 -2.97227964e-09 3.13073691e-09] [-1.04002940e-10 -2.97227964e-09 -3.13073691e-09] [ 1.04002940e-10 -2.97227964e-09 3.13073691e-09]] stress = [ 2.85233739e-11 2.48188576e-10 4.04245267e-10 -5.48040788e-26 -2.15740948e-10 3.09648574e-28] energy per atom = -28.70245404927753 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB4_mC40_15_ae_4f, while relaxed is AB4_oC40_66_ac_j2kl. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.