element(s): ['O', 'P'] AFLOW prototype label: A5B2_oP28_62_3cd_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.66', '0.51137681', '0.7589648', '0.27569032', '0.49542795', '0.36121242', '0.83757644', '0.54014415', '0.40676747', '0.24617836', '0.70973491', '0.39580675', '0.34710765', '0.14280712', '0.99862541', '0.71912079'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'P', 'P'] representative atom coordinates = [[0.27569032 0.25 0.49542795] [0.36121242 0.25 0.83757644] [0.54014415 0.25 0.40676747] [0.14280712 0.99862541 0.71912079] [0.24617836 0.25 0.70973491] [0.39580675 0.25 0.34710765]] spacegroup = 62 cell = [[9.66, 0, 0], [0, 4.9399, 0], [0, 0, 7.3316]] ========================================= Step Time Energy fmax BFGS: 0 16:55:27 -32.529346 218.408758 BFGS: 1 16:55:27 -109.767156 78.180180 BFGS: 2 16:55:28 -145.185599 80.985650 BFGS: 3 16:55:28 -153.756836 107.196819 BFGS: 4 16:55:28 -174.117666 75.542753 BFGS: 5 16:55:29 -185.684437 63.589390 BFGS: 6 16:55:29 -196.520149 51.846145 BFGS: 7 16:55:29 -202.547715 38.264026 BFGS: 8 16:55:29 -207.808625 29.510952 BFGS: 9 16:55:29 -211.809983 20.007942 BFGS: 10 16:55:30 -214.406356 15.514594 BFGS: 11 16:55:30 -216.232390 11.962517 BFGS: 12 16:55:31 -217.627020 10.124703 BFGS: 13 16:55:32 -218.788566 9.074585 BFGS: 14 16:55:32 -219.818717 8.159141 BFGS: 15 16:55:33 -220.772035 7.367887 BFGS: 16 16:55:33 -221.680717 6.685906 BFGS: 17 16:55:34 -222.562029 6.757596 BFGS: 18 16:55:34 -223.427863 6.858139 BFGS: 19 16:55:34 -224.286302 6.964875 BFGS: 20 16:55:34 -225.141163 7.076464 BFGS: 21 16:55:35 -225.995426 7.193269 BFGS: 22 16:55:36 -226.848576 7.322668 BFGS: 23 16:55:36 -227.685764 7.461989 BFGS: 24 16:55:36 -228.575732 7.552635 BFGS: 25 16:55:36 -229.629368 7.588003 BFGS: 26 16:55:36 -230.771717 7.552273 BFGS: 27 16:55:36 -231.798819 7.661193 BFGS: 28 16:55:36 -232.881075 7.772454 BFGS: 29 16:55:36 -234.000526 7.908666 BFGS: 30 16:55:36 -235.162471 8.047103 BFGS: 31 16:55:36 -236.370264 8.200701 BFGS: 32 16:55:36 -237.628475 8.365255 BFGS: 33 16:55:36 -238.941208 8.575357 BFGS: 34 16:55:36 -240.306090 8.760801 BFGS: 35 16:55:36 -241.728042 8.960483 BFGS: 36 16:55:36 -243.212009 9.170746 BFGS: 37 16:55:37 -244.760604 9.391900 BFGS: 38 16:55:37 -246.377239 9.623082 BFGS: 39 16:55:37 -248.065856 9.863673 BFGS: 40 16:55:37 -249.832907 10.117215 BFGS: 41 16:55:37 -251.683895 10.379335 BFGS: 42 16:55:37 -253.622157 10.643833 BFGS: 43 16:55:37 -255.660361 10.916833 BFGS: 44 16:55:37 -257.811051 11.196648 BFGS: 45 16:55:37 -260.090987 11.487992 BFGS: 46 16:55:37 -262.521319 11.788264 BFGS: 47 16:55:37 -265.117349 12.096426 BFGS: 48 16:55:37 -267.901433 12.412670 BFGS: 49 16:55:38 -270.891737 12.730733 BFGS: 50 16:55:38 -274.098600 13.039853 BFGS: 51 16:55:38 -277.502578 13.308579 BFGS: 52 16:55:39 -281.041249 13.503609 BFGS: 53 16:55:40 -284.530235 13.530522 BFGS: 54 16:55:40 -287.649176 13.374654 BFGS: 55 16:55:41 -290.170602 13.113974 BFGS: 56 16:55:41 -292.234716 12.869885 BFGS: 57 16:55:42 -294.053979 12.660975 BFGS: 58 16:55:43 -295.756960 12.491467 BFGS: 59 16:55:43 -297.404157 12.348451 BFGS: 60 16:55:43 -299.024187 12.227611 BFGS: 61 16:55:43 -300.634393 12.121306 BFGS: 62 16:55:43 -302.240946 12.022378 BFGS: 63 16:55:43 -303.848562 11.906873 BFGS: 64 16:55:43 -305.458474 11.790503 BFGS: 65 16:55:43 -307.070224 11.660115 BFGS: 66 16:55:44 -308.686063 11.519515 BFGS: 67 16:55:44 -310.306407 11.369218 BFGS: 68 16:55:44 -311.932130 11.207164 BFGS: 69 16:55:44 -313.563634 11.034548 BFGS: 70 16:55:44 -315.201782 10.885069 BFGS: 71 16:55:45 -316.872139 11.006343 BFGS: 72 16:55:45 -318.441349 11.183432 BFGS: 73 16:55:45 -320.096026 11.268313 BFGS: 74 16:55:46 -321.848695 11.409079 BFGS: 75 16:55:46 -323.551601 11.545132 BFGS: 76 16:55:47 -325.304616 11.710258 BFGS: 77 16:55:47 -327.096623 11.860161 BFGS: 78 16:55:47 -328.924310 12.039655 BFGS: 79 16:55:48 -330.791523 12.213837 BFGS: 80 16:55:48 -332.698467 12.395850 BFGS: 81 16:55:48 -334.649048 12.596454 BFGS: 82 16:55:49 -336.651741 12.804145 BFGS: 83 16:55:49 -338.706330 13.030567 BFGS: 84 16:55:49 -340.818141 13.272946 BFGS: 85 16:55:49 -342.991776 13.532463 BFGS: 86 16:55:49 -345.226902 13.806691 BFGS: 87 16:55:49 -347.521117 14.094225 BFGS: 88 16:55:49 -349.870468 14.391954 BFGS: 89 16:55:49 -352.270030 14.697426 BFGS: 90 16:55:49 -354.714955 15.008264 BFGS: 91 16:55:49 -357.200711 15.326912 BFGS: 92 16:55:50 -359.722391 15.650515 BFGS: 93 16:55:50 -362.281243 15.969196 BFGS: 94 16:55:51 -364.881661 16.306517 BFGS: 95 16:55:51 -367.531572 16.638367 BFGS: 96 16:55:51 -370.267325 16.986872 BFGS: 97 16:55:52 -373.147303 17.366540 BFGS: 98 16:55:52 -376.251864 17.775345 BFGS: 99 16:55:52 -379.664588 18.228087 BFGS: 100 16:55:53 -383.440646 18.699896 BFGS: 101 16:55:53 -387.605957 19.189969 BFGS: 102 16:55:53 -392.110468 19.665031 BFGS: 103 16:55:54 -396.448624 20.052830 BFGS: 104 16:55:54 -401.003825 20.322587 BFGS: 105 16:55:54 -405.999223 20.460951 BFGS: 106 16:55:55 -411.335365 20.276029 BFGS: 107 16:55:55 -415.293271 20.059818 BFGS: 108 16:55:55 -418.691118 19.714793 BFGS: 109 16:55:55 -421.382997 19.596631 BFGS: 110 16:55:56 -423.953543 19.410941 BFGS: 111 16:55:56 -426.276015 19.305309 BFGS: 112 16:55:56 -428.490574 19.166250 BFGS: 113 16:55:57 -430.569593 19.044883 BFGS: 114 16:55:57 -432.560156 18.916603 BFGS: 115 16:55:58 -434.469906 18.797169 BFGS: 116 16:55:58 -436.323727 18.681344 BFGS: 117 16:55:58 -438.133658 18.574323 BFGS: 118 16:55:58 -439.915762 18.474330 BFGS: 119 16:55:59 -441.680712 18.381494 BFGS: 120 16:55:59 -443.440034 18.300795 BFGS: 121 16:55:59 -445.196332 18.217967 BFGS: 122 16:55:59 -446.945034 18.179990 BFGS: 123 16:56:00 -448.719452 18.159748 BFGS: 124 16:56:00 -450.507521 18.173604 BFGS: 125 16:56:00 -452.351877 18.193741 BFGS: 126 16:56:00 -454.225584 18.251697 BFGS: 127 16:56:01 -456.191683 18.301358 BFGS: 128 16:56:01 -458.208318 18.271850 BFGS: 129 16:56:02 -460.219627 18.245765 BFGS: 130 16:56:02 -462.321947 18.248576 BFGS: 131 16:56:02 -464.552630 18.278926 BFGS: 132 16:56:03 -466.895141 18.354910 BFGS: 133 16:56:03 -469.338259 18.458315 BFGS: 134 16:56:04 -471.877173 18.583060 BFGS: 135 16:56:04 -474.510608 18.720980 BFGS: 136 16:56:04 -477.233406 18.861081 BFGS: 137 16:56:05 -480.045485 19.002819 BFGS: 138 16:56:05 -482.945050 19.140837 BFGS: 139 16:56:05 -485.868622 19.267556 BFGS: 140 16:56:05 -488.760823 19.379721 BFGS: 141 16:56:05 -491.626859 19.478298 BFGS: 142 16:56:06 -494.465818 19.561419 BFGS: 143 16:56:06 -497.278745 19.618343 BFGS: 144 16:56:06 -500.057084 19.658765 BFGS: 145 16:56:06 -502.809055 19.690311 BFGS: 146 16:56:07 -505.542095 19.705638 BFGS: 147 16:56:07 -508.256534 19.704234 BFGS: 148 16:56:07 -510.956140 19.697493 BFGS: 149 16:56:08 -513.657122 19.671727 BFGS: 150 16:56:08 -516.349232 19.638313 BFGS: 151 16:56:08 -519.048517 19.603807 BFGS: 152 16:56:09 -521.770710 19.552409 BFGS: 153 16:56:09 -524.498638 19.493057 BFGS: 154 16:56:10 -527.243266 19.427810 BFGS: 155 16:56:10 -530.009631 19.345988 BFGS: 156 16:56:10 -532.797584 19.263239 BFGS: 157 16:56:11 -535.610943 19.174132 BFGS: 158 16:56:11 -538.473582 19.074158 BFGS: 159 16:56:11 -541.367861 18.961152 BFGS: 160 16:56:11 -544.312248 18.844371 BFGS: 161 16:56:11 -547.322572 18.712685 BFGS: 162 16:56:11 -550.410336 18.633245 BFGS: 163 16:56:12 -553.581754 18.850237 BFGS: 164 16:56:12 -556.770318 19.070694 BFGS: 165 16:56:12 -559.973314 19.286575 BFGS: 166 16:56:12 -563.214370 19.504960 BFGS: 167 16:56:12 -566.503761 19.727189 BFGS: 168 16:56:12 -569.875924 19.963248 BFGS: 169 16:56:13 -573.362911 20.209442 BFGS: 170 16:56:13 -576.996238 20.469567 BFGS: 171 16:56:13 -580.816532 20.717212 BFGS: 172 16:56:13 -584.819485 20.960136 BFGS: 173 16:56:13 -589.032742 21.198741 BFGS: 174 16:56:13 -593.453421 21.425933 BFGS: 175 16:56:14 -598.062523 21.636288 BFGS: 176 16:56:14 -602.820925 21.830362 BFGS: 177 16:56:14 -607.646675 21.967160 BFGS: 178 16:56:14 -612.387836 22.055280 BFGS: 179 16:56:14 -616.898679 22.088698 BFGS: 180 16:56:15 -621.219119 21.989881 BFGS: 181 16:56:15 -625.285933 21.741831 BFGS: 182 16:56:15 -629.339519 21.457018 BFGS: 183 16:56:16 -633.062904 21.090650 BFGS: 184 16:56:16 -636.897254 20.758789 BFGS: 185 16:56:16 -640.475113 20.393553 BFGS: 186 16:56:16 -643.976554 20.061386 BFGS: 187 16:56:16 -647.331489 19.735766 BFGS: 188 16:56:17 -650.567064 19.443467 BFGS: 189 16:56:17 -653.687084 19.129765 BFGS: 190 16:56:17 -656.696152 18.825624 BFGS: 191 16:56:18 -659.602819 18.634996 BFGS: 192 16:56:18 -662.424775 18.681060 BFGS: 193 16:56:18 -665.165992 18.730334 BFGS: 194 16:56:18 -667.849502 18.779102 BFGS: 195 16:56:18 -670.488017 18.834268 BFGS: 196 16:56:19 -673.100138 18.910259 BFGS: 197 16:56:19 -675.695421 18.983025 BFGS: 198 16:56:20 -678.290313 19.070947 BFGS: 199 16:56:20 -680.905061 19.180189 BFGS: 200 16:56:20 -683.528502 19.275977 BFGS: 201 16:56:20 -686.237331 19.460679 BFGS: 202 16:56:20 -688.972453 19.629720 BFGS: 203 16:56:21 -691.814581 19.915228 BFGS: 204 16:56:21 -694.678034 20.160518 BFGS: 205 16:56:21 -697.674623 20.549033 BFGS: 206 16:56:22 -700.682241 20.816986 BFGS: 207 16:56:22 -703.903362 21.325583 BFGS: 208 16:56:22 -706.985106 21.552133 BFGS: 209 16:56:23 -709.433421 21.131743 BFGS: 210 16:56:23 -712.913688 21.599853 BFGS: 211 16:56:23 -716.552643 22.095665 BFGS: 212 16:56:24 -720.367805 22.613778 BFGS: 213 16:56:24 -724.361238 23.182593 BFGS: 214 16:56:25 -728.516703 23.752315 BFGS: 215 16:56:25 -732.863523 24.366977 BFGS: 216 16:56:25 -737.358722 24.984377 BFGS: 217 16:56:26 -742.037505 25.629417 BFGS: 218 16:56:26 -746.813230 26.235687 BFGS: 219 16:56:26 -750.447390 26.501475 BFGS: 220 16:56:26 -755.910444 27.250360 BFGS: 221 16:56:27 -761.278113 27.865062 BFGS: 222 16:56:27 -766.758218 28.447878 BFGS: 223 16:56:28 -772.015468 28.805669 BFGS: 224 16:56:28 -776.781431 28.986850 BFGS: 225 16:56:28 -782.509851 29.385405 BFGS: 226 16:56:29 -787.693562 29.460014 BFGS: 227 16:56:29 -792.528109 29.384285 BFGS: 228 16:56:30 -797.078311 29.704093 BFGS: 229 16:56:30 -801.394032 29.917813 BFGS: 230 16:56:31 -805.528204 30.067184 BFGS: 231 16:56:31 -809.510886 30.131758 BFGS: 232 16:56:31 -813.400075 30.156229 BFGS: 233 16:56:32 -817.206463 30.170051 BFGS: 234 16:56:32 -820.966809 30.140884 BFGS: 235 16:56:32 -824.687918 30.091145 BFGS: 236 16:56:33 -828.404131 30.024514 BFGS: 237 16:56:33 -832.120269 29.945621 BFGS: 238 16:56:33 -835.867634 29.850056 BFGS: 239 16:56:34 -839.642949 29.746957 BFGS: 240 16:56:34 -843.497155 29.619514 BFGS: 241 16:56:34 -847.398351 29.478574 BFGS: 242 16:56:35 -851.433786 29.307800 BFGS: 243 16:56:35 -855.492710 29.113185 BFGS: 244 16:56:35 -859.735417 28.865875 BFGS: 245 16:56:36 -864.003537 28.621575 BFGS: 246 16:56:36 -868.445127 28.309464 BFGS: 247 16:56:36 -872.956552 27.943554 BFGS: 248 16:56:37 -877.357876 27.547900 BFGS: 249 16:56:37 -881.768368 27.122498 BFGS: 250 16:56:37 -886.054057 26.688222 BFGS: 251 16:56:38 -890.357088 26.187843 BFGS: 252 16:56:38 -894.587148 25.669135 BFGS: 253 16:56:38 -898.853770 25.242621 BFGS: 254 16:56:39 -903.065681 24.712624 BFGS: 255 16:56:39 -907.282247 24.029374 BFGS: 256 16:56:40 -911.224750 23.201778 BFGS: 257 16:56:40 -914.822796 22.362309 BFGS: 258 16:56:40 -918.160933 21.627285 BFGS: 259 16:56:41 -921.208971 20.866042 BFGS: 260 16:56:41 -924.111564 20.719014 BFGS: 261 16:56:42 -926.785718 21.295661 BFGS: 262 16:56:42 -929.430133 21.860329 BFGS: 263 16:56:42 -931.856903 22.296098 BFGS: 264 16:56:42 -934.329802 22.729989 BFGS: 265 16:56:43 -936.618324 23.024734 BFGS: 266 16:56:43 -938.925604 23.277473 BFGS: 267 16:56:43 -941.142011 23.433814 BFGS: 268 16:56:43 -943.336916 23.483112 BFGS: 269 16:56:44 -945.498995 23.492895 BFGS: 270 16:56:44 -947.614549 23.323779 BFGS: 271 16:56:44 -949.744242 23.221015 BFGS: 272 16:56:45 -951.823036 23.734547 BFGS: 273 16:56:45 -953.801734 24.416397 BFGS: 274 16:56:45 -955.795279 25.222086 BFGS: 275 16:56:46 -957.516652 25.477272 BFGS: 276 16:56:46 -959.171510 25.794210 BFGS: 277 16:56:46 -960.756165 25.607678 BFGS: 278 16:56:47 -962.245045 25.548298 BFGS: 279 16:56:47 -963.747248 24.966708 BFGS: 280 16:56:48 -965.168042 24.503334 BFGS: 281 16:56:48 -966.610995 23.543885 BFGS: 282 16:56:48 -968.009565 22.640416 BFGS: 283 16:56:49 -969.414130 21.223685 BFGS: 284 16:56:49 -970.796418 19.842679 BFGS: 285 16:56:50 -972.172986 17.815083 BFGS: 286 16:56:50 -973.537017 15.869526 BFGS: 287 16:56:50 -974.871574 15.590798 BFGS: 288 16:56:50 -976.196600 14.635691 BFGS: 289 16:56:50 -977.458613 12.944554 BFGS: 290 16:56:50 -978.479917 9.757253 BFGS: 291 16:56:51 -979.132190 6.260246 BFGS: 292 16:56:51 -979.559640 3.042475 BFGS: 293 16:56:51 -979.867925 2.264710 BFGS: 294 16:56:51 -979.919324 3.276251 BFGS: 295 16:56:52 -979.970671 2.757149 BFGS: 296 16:56:52 -980.015973 3.133564 BFGS: 297 16:56:53 -980.168567 4.897550 BFGS: 298 16:56:53 -980.346127 6.019382 BFGS: 299 16:56:53 -980.561181 5.975205 BFGS: 300 16:56:54 -980.747439 4.212505 BFGS: 301 16:56:54 -980.982013 4.841863 BFGS: 302 16:56:55 -981.220833 6.029524 BFGS: 303 16:56:55 -981.763653 6.987960 BFGS: 304 16:56:56 -982.194592 7.871039 BFGS: 305 16:56:56 -982.697450 8.682673 BFGS: 306 16:56:56 -983.030790 8.620252 BFGS: 307 16:56:57 -983.260059 7.827768 BFGS: 308 16:56:57 -983.491612 6.452590 BFGS: 309 16:56:57 -983.686969 4.322354 BFGS: 310 16:56:58 -983.822945 4.182670 BFGS: 311 16:56:58 -983.942684 3.546097 BFGS: 312 16:56:58 -984.280636 3.453327 BFGS: 313 16:56:58 -984.684136 3.908213 BFGS: 314 16:56:59 -985.090247 4.605208 BFGS: 315 16:56:59 -985.503095 5.140530 BFGS: 316 16:57:00 -985.918759 5.565252 BFGS: 317 16:57:00 -986.336020 5.869777 BFGS: 318 16:57:01 -986.746716 6.065289 BFGS: 319 16:57:01 -987.149216 6.161754 BFGS: 320 16:57:01 -987.538784 6.172114 BFGS: 321 16:57:02 -987.917426 6.102309 BFGS: 322 16:57:02 -988.282397 5.974932 BFGS: 323 16:57:03 -988.635645 5.813118 BFGS: 324 16:57:03 -988.976542 5.630818 BFGS: 325 16:57:03 -989.309486 5.482968 BFGS: 326 16:57:04 -989.635177 5.344049 BFGS: 327 16:57:04 -989.960617 5.256386 BFGS: 328 16:57:04 -990.301425 5.114151 BFGS: 329 16:57:04 -990.666059 4.999259 BFGS: 330 16:57:05 -991.060266 4.810117 BFGS: 331 16:57:05 -991.485770 4.670527 BFGS: 332 16:57:05 -991.932959 4.404882 BFGS: 333 16:57:06 -992.428319 4.419409 BFGS: 334 16:57:06 -992.911507 4.850316 BFGS: 335 16:57:06 -993.468083 4.398496 BFGS: 336 16:57:07 -994.021239 4.000686 BFGS: 337 16:57:07 -994.572697 3.626767 BFGS: 338 16:57:07 -995.124585 3.619423 BFGS: 339 16:57:07 -995.672118 3.811533 BFGS: 340 16:57:08 -996.212952 3.966868 BFGS: 341 16:57:08 -996.743180 4.062398 BFGS: 342 16:57:08 -997.257600 4.091318 BFGS: 343 16:57:09 -997.734673 4.060554 BFGS: 344 16:57:09 -998.168965 4.205223 BFGS: 345 16:57:09 -998.558561 4.866717 BFGS: 346 16:57:10 -998.903925 5.476529 BFGS: 347 16:57:10 -999.202948 5.978944 BFGS: 348 16:57:10 -999.461847 6.386720 BFGS: 349 16:57:10 -999.682637 6.593902 BFGS: 350 16:57:11 -999.873062 6.620986 BFGS: 351 16:57:11 -1000.033941 6.240431 BFGS: 352 16:57:11 -1000.169694 5.539892 BFGS: 353 16:57:12 -1000.251849 4.070367 BFGS: 354 16:57:12 -1000.306665 2.803457 BFGS: 355 16:57:12 -1000.344410 2.566277 BFGS: 356 16:57:13 -1000.383986 2.226484 BFGS: 357 16:57:13 -1000.406076 1.735289 BFGS: 358 16:57:13 -1000.464669 1.084369 BFGS: 359 16:57:14 -1000.475729 0.807726 BFGS: 360 16:57:14 -1000.482009 0.624847 BFGS: 361 16:57:14 -1000.488865 0.362028 BFGS: 362 16:57:15 -1000.491801 0.192251 BFGS: 363 16:57:15 -1000.492977 0.080817 BFGS: 364 16:57:15 -1000.493120 0.024488 BFGS: 365 16:57:16 -1000.493134 0.008232 BFGS: 366 16:57:16 -1000.493135 0.002652 BFGS: 367 16:57:16 -1000.493135 0.001459 BFGS: 368 16:57:17 -1000.493135 0.001019 BFGS: 369 16:57:17 -1000.493135 0.000485 BFGS: 370 16:57:17 -1000.493135 0.000263 BFGS: 371 16:57:17 -1000.493135 0.000117 BFGS: 372 16:57:18 -1000.493135 0.000080 BFGS: 373 16:57:18 -1000.493135 0.000050 BFGS: 374 16:57:18 -1000.493135 0.000020 BFGS: 375 16:57:18 -1000.493135 0.000004 BFGS: 376 16:57:18 -1000.493135 0.000001 BFGS: 377 16:57:19 -1000.493135 0.000001 BFGS: 378 16:57:19 -1000.493135 0.000000 BFGS: 379 16:57:19 -1000.493135 0.000000 BFGS: 380 16:57:19 -1000.493135 0.000000 BFGS: 381 16:57:20 -1000.493135 0.000000 BFGS: 382 16:57:20 -1000.493135 0.000000 Minimization converged after 382 steps. Maximum force component: 5.124943235429121e-09 eV/Angstrom Maximum stress component: 1.8858710366136898e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[0.07255574 0.25 0.54625935] [0.42744426 0.75 0.04625935] [0.92744426 0.75 0.45374065] [0.57255574 0.25 0.95374065] [0.46801078 0.25 0.15403966] [0.03198922 0.75 0.65403966] [0.53198922 0.75 0.84596034] [0.96801078 0.25 0.34596034] [0.61976147 0.25 0.33644167] [0.88023853 0.75 0.83644167] [0.38023853 0.75 0.66355833] [0.11976147 0.25 0.16355833] [0.20632836 0.99627331 0.65632099] [0.29367164 0.00372669 0.15632099] [0.79367164 0.49627331 0.34367901] [0.70632836 0.50372669 0.84367901] [0.79367164 0.00372669 0.34367901] [0.70632836 0.99627331 0.84367901] [0.20632836 0.50372669 0.65632099] [0.29367164 0.49627331 0.15632099] [0.3504837 0.25 0.8680612 ] [0.1495163 0.75 0.3680612 ] [0.6495163 0.75 0.1319388 ] [0.8504837 0.25 0.6319388 ] [0.38091206 0.25 0.4475842 ] [0.11908794 0.75 0.9475842 ] [0.61908794 0.75 0.5524158 ] [0.88091206 0.25 0.0524158 ]] cellpar = Cell([[6.808967237363731, -3.0927110951229744e-34, 0.0], [1.8087709582194207e-35, 2.4866533998188354, 0.0], [0.0, 0.0, 5.267566487374349]]) forces = [[ 3.57000756e-09 1.25543914e-28 -6.21812303e-10] [-3.57000756e-09 1.62153842e-43 -6.21812303e-10] [-3.57000756e-09 -1.25543914e-28 6.21812303e-10] [ 3.57000756e-09 -1.62153842e-43 6.21812303e-10] [ 1.41811748e-09 -3.13859784e-29 5.12494324e-09] [-1.41811748e-09 -6.27719569e-29 5.12494324e-09] [-1.41811748e-09 -6.27719569e-29 -5.12494324e-09] [ 1.41811748e-09 -6.44125242e-44 -5.12494324e-09] [-1.62840468e-09 -6.27719569e-29 2.91631595e-10] [ 1.62840468e-09 6.27719569e-29 2.91631595e-10] [ 1.62840468e-09 6.27719569e-29 -2.91631595e-10] [-1.62840468e-09 -6.27719569e-29 -2.91631595e-10] [ 1.11921203e-09 3.62021671e-09 3.71960556e-10] [-1.11921203e-09 -3.62021671e-09 3.71960556e-10] [-1.11921203e-09 3.62021671e-09 -3.71960556e-10] [ 1.11921203e-09 -3.62021671e-09 -3.71960556e-10] [-1.11921203e-09 -3.62021671e-09 -3.71960556e-10] [ 1.11921203e-09 3.62021671e-09 -3.71960556e-10] [ 1.11921203e-09 -3.62021671e-09 3.71960556e-10] [-1.11921203e-09 3.62021671e-09 3.71960556e-10] [-3.33000381e-09 1.51252596e-43 -4.99689683e-09] [ 3.33000381e-09 -1.51252596e-43 -4.99689683e-09] [ 3.33000381e-09 -1.51252596e-43 4.99689683e-09] [-3.33000381e-09 1.51252596e-43 4.99689683e-09] [-1.92434834e-09 -3.13859784e-29 -2.16768533e-09] [ 1.92434834e-09 -6.27719569e-29 -2.16768533e-09] [ 1.92434834e-09 -1.88315871e-28 2.16768533e-09] [-1.92434834e-09 9.41579353e-29 2.16768533e-09]] stress = [-1.88587104e-10 1.81775737e-11 -6.85825270e-11 0.00000000e+00 0.00000000e+00 -1.49091853e-30] energy per atom = -35.73189769056102 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0