element(s):
['O', 'Ta']
AFLOW prototype label:
A3B2_mC20_12_3i_2i
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['12.0135', '0.23730803', '0.94092479', '141.9219', '0.4181232', '0.55634102', '0.96797219', '0.15398335', '0.73430984', '0.20797439', '0.68091592', '0.84430326', '0.30304193', '0.64339406']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['O', 'O', 'O', 'Ta', 'Ta']
representative atom coordinates = [[0.4181232 0. 0.55634102]
[0.96797219 0. 0.15398335]
[0.73430984 0. 0.20797439]
[0.68091592 0. 0.84430326]
[0.30304193 0. 0.64339406]]
spacegroup = 12
cell = [[12.0135, 0, 0], [0, 2.8509, 0], [-8.8980214281663, 0, 6.9714495697734]]
=========================================
Step Time Energy fmax
BFGS: 0 15:29:55 -97.690484 198.899863
BFGS: 1 15:29:55 -144.417835 145.634674
BFGS: 2 15:29:55 -164.006835 141.389383
BFGS: 3 15:29:55 -179.358400 134.031059
BFGS: 4 15:29:55 -191.485331 126.306616
BFGS: 5 15:29:55 -204.294665 120.953191
BFGS: 6 15:29:55 -218.322446 114.775251
BFGS: 7 15:29:55 -234.431629 108.890763
BFGS: 8 15:29:55 -249.119366 103.311164
BFGS: 9 15:29:56 -262.958031 98.178977
BFGS: 10 15:29:56 -276.682450 93.064639
BFGS: 11 15:29:56 -290.180157 87.976178
BFGS: 12 15:29:56 -303.082252 83.097740
BFGS: 13 15:29:56 -314.879041 78.590136
BFGS: 14 15:29:56 -325.928579 74.360010
BFGS: 15 15:29:56 -336.266091 70.394639
BFGS: 16 15:29:56 -346.063806 66.654427
BFGS: 17 15:29:56 -355.368655 63.250361
BFGS: 18 15:29:56 -364.276723 61.792780
BFGS: 19 15:29:57 -372.859990 60.349807
BFGS: 20 15:29:57 -381.184390 58.952475
BFGS: 21 15:29:57 -389.330534 57.616835
BFGS: 22 15:29:57 -397.386406 56.363757
BFGS: 23 15:29:57 -404.911515 55.299013
BFGS: 24 15:29:57 -411.786323 54.433790
BFGS: 25 15:29:57 -418.726042 53.631991
BFGS: 26 15:29:57 -425.811771 52.808489
BFGS: 27 15:29:57 -433.189181 51.959644
BFGS: 28 15:29:58 -441.028508 51.052650
BFGS: 29 15:29:58 -449.403212 50.093664
BFGS: 30 15:29:58 -457.805320 49.059184
BFGS: 31 15:29:58 -464.838139 47.337803
BFGS: 32 15:29:58 -469.828331 44.678697
BFGS: 33 15:29:58 -473.662313 41.797985
BFGS: 34 15:29:58 -476.867183 39.196649
BFGS: 35 15:29:58 -479.685708 36.940841
BFGS: 36 15:29:58 -482.246959 34.981833
BFGS: 37 15:29:59 -484.627140 33.247552
BFGS: 38 15:29:59 -486.873117 31.705741
BFGS: 39 15:29:59 -489.015959 30.291858
BFGS: 40 15:29:59 -491.079973 28.986674
BFGS: 41 15:29:59 -493.075281 27.759930
BFGS: 42 15:29:59 -495.013528 26.595721
BFGS: 43 15:29:59 -496.904988 25.462489
BFGS: 44 15:29:59 -498.752144 24.348912
BFGS: 45 15:29:59 -500.559112 23.227932
BFGS: 46 15:29:59 -502.325142 22.082636
BFGS: 47 15:29:59 -504.048118 20.897661
BFGS: 48 15:29:59 -505.724748 19.654137
BFGS: 49 15:29:59 -507.349139 18.343878
BFGS: 50 15:29:59 -508.915557 16.948119
BFGS: 51 15:29:59 -510.414700 15.478900
BFGS: 52 15:30:00 -511.841269 13.921148
BFGS: 53 15:30:00 -513.182162 12.302648
BFGS: 54 15:30:00 -514.436479 10.880776
BFGS: 55 15:30:00 -515.561796 10.316733
BFGS: 56 15:30:00 -516.494035 9.786626
BFGS: 57 15:30:00 -517.289275 9.329399
BFGS: 58 15:30:00 -517.966893 8.909714
BFGS: 59 15:30:01 -518.559722 8.544113
BFGS: 60 15:30:01 -519.082763 8.215171
BFGS: 61 15:30:01 -519.553630 7.925476
BFGS: 62 15:30:01 -519.982391 7.665217
BFGS: 63 15:30:01 -520.378402 7.430083
BFGS: 64 15:30:01 -520.748074 7.220957
BFGS: 65 15:30:01 -521.097296 7.030893
BFGS: 66 15:30:01 -521.430373 6.855238
BFGS: 67 15:30:02 -521.751434 6.693823
BFGS: 68 15:30:02 -522.064881 6.540523
BFGS: 69 15:30:02 -522.374133 6.394688
BFGS: 70 15:30:02 -522.684520 6.259330
BFGS: 71 15:30:02 -523.000723 6.122954
BFGS: 72 15:30:02 -523.259330 6.024120
BFGS: 73 15:30:02 -523.829638 5.851440
BFGS: 74 15:30:02 -524.522803 5.672080
BFGS: 75 15:30:02 -525.341198 5.486838
BFGS: 76 15:30:02 -526.320012 5.266574
BFGS: 77 15:30:02 -527.582800 5.233647
BFGS: 78 15:30:02 -529.067968 5.958826
BFGS: 79 15:30:02 -530.772705 6.661852
BFGS: 80 15:30:02 -532.691333 7.300331
BFGS: 81 15:30:02 -534.298682 7.720180
BFGS: 82 15:30:02 -535.079807 7.804000
BFGS: 83 15:30:02 -536.682252 8.276393
BFGS: 84 15:30:03 -538.336752 8.769535
BFGS: 85 15:30:03 -539.347875 9.043439
BFGS: 86 15:30:03 -542.205857 10.065446
BFGS: 87 15:30:03 -545.800471 10.892704
BFGS: 88 15:30:03 -549.594040 9.949008
BFGS: 89 15:30:03 -552.795795 9.744430
BFGS: 90 15:30:03 -554.583777 8.413727
BFGS: 91 15:30:03 -556.160228 7.923295
BFGS: 92 15:30:03 -557.367216 7.615987
BFGS: 93 15:30:03 -558.417796 7.310745
BFGS: 94 15:30:04 -559.244365 6.947899
BFGS: 95 15:30:04 -560.000689 6.657557
BFGS: 96 15:30:04 -560.626184 6.311808
BFGS: 97 15:30:04 -561.210845 6.049749
BFGS: 98 15:30:04 -561.713392 5.730011
BFGS: 99 15:30:04 -562.193176 5.615761
BFGS: 100 15:30:05 -562.617535 5.807948
BFGS: 101 15:30:05 -563.027501 5.979703
BFGS: 102 15:30:05 -563.396713 6.279516
BFGS: 103 15:30:05 -563.733774 6.517655
BFGS: 104 15:30:06 -564.035002 6.816942
BFGS: 105 15:30:06 -564.320252 7.048696
BFGS: 106 15:30:06 -564.586819 7.309608
BFGS: 107 15:30:07 -564.847672 7.512844
BFGS: 108 15:30:07 -565.098781 7.733854
BFGS: 109 15:30:07 -565.350962 7.903234
BFGS: 110 15:30:07 -565.600859 8.077841
BFGS: 111 15:30:08 -565.849706 8.219487
BFGS: 112 15:30:08 -566.102410 8.361724
BFGS: 113 15:30:08 -566.357828 8.474421
BFGS: 114 15:30:08 -566.618007 8.581734
BFGS: 115 15:30:09 -566.882803 8.664450
BFGS: 116 15:30:09 -567.154324 8.744757
BFGS: 117 15:30:09 -567.433901 8.798900
BFGS: 118 15:30:09 -567.723536 8.845708
BFGS: 119 15:30:10 -568.014051 8.863891
BFGS: 120 15:30:10 -568.304156 8.868333
BFGS: 121 15:30:10 -568.593213 8.848139
BFGS: 122 15:30:10 -568.883733 8.811810
BFGS: 123 15:30:11 -569.178132 8.747779
BFGS: 124 15:30:11 -569.479575 8.677234
BFGS: 125 15:30:11 -569.786465 8.561832
BFGS: 126 15:30:11 -570.106947 8.423075
BFGS: 127 15:30:12 -570.428364 8.250408
BFGS: 128 15:30:12 -570.715892 8.077065
BFGS: 129 15:30:12 -571.007727 7.881324
BFGS: 130 15:30:12 -571.263975 7.687118
BFGS: 131 15:30:12 -571.517793 7.488754
BFGS: 132 15:30:13 -571.760572 7.286035
BFGS: 133 15:30:13 -572.000463 7.081917
BFGS: 134 15:30:13 -572.236373 6.873392
BFGS: 135 15:30:13 -572.470727 6.672092
BFGS: 136 15:30:13 -572.703390 6.475674
BFGS: 137 15:30:14 -572.935180 6.269002
BFGS: 138 15:30:14 -573.166226 6.357520
BFGS: 139 15:30:14 -573.397287 6.458290
BFGS: 140 15:30:14 -573.626791 6.534442
BFGS: 141 15:30:14 -573.856118 6.593424
BFGS: 142 15:30:14 -574.084795 6.623185
BFGS: 143 15:30:15 -574.312421 6.643581
BFGS: 144 15:30:15 -574.538935 6.633752
BFGS: 145 15:30:15 -574.763914 6.608698
BFGS: 146 15:30:15 -574.986848 6.557285
BFGS: 147 15:30:15 -575.208350 6.490178
BFGS: 148 15:30:16 -575.425646 6.403769
BFGS: 149 15:30:16 -575.640692 6.299537
BFGS: 150 15:30:16 -575.852057 6.170510
BFGS: 151 15:30:16 -576.059739 6.024214
BFGS: 152 15:30:16 -576.262753 5.855449
BFGS: 153 15:30:17 -576.460276 5.667725
BFGS: 154 15:30:17 -576.652427 5.463756
BFGS: 155 15:30:17 -576.838218 5.233203
BFGS: 156 15:30:17 -577.016318 5.001927
BFGS: 157 15:30:17 -577.187254 4.737803
BFGS: 158 15:30:17 -577.350165 4.455877
BFGS: 159 15:30:18 -577.503744 4.155652
BFGS: 160 15:30:18 -577.647837 3.826701
BFGS: 161 15:30:18 -577.781054 3.473594
BFGS: 162 15:30:18 -577.902541 3.092835
BFGS: 163 15:30:18 -578.010979 2.692852
BFGS: 164 15:30:19 -578.105272 2.346938
BFGS: 165 15:30:19 -578.183818 2.013216
BFGS: 166 15:30:19 -578.245517 2.015470
BFGS: 167 15:30:19 -578.287271 1.985091
BFGS: 168 15:30:19 -578.305186 1.895294
BFGS: 169 15:30:19 -578.309931 1.832163
BFGS: 170 15:30:20 -578.321311 1.592870
BFGS: 171 15:30:20 -578.323600 1.514973
BFGS: 172 15:30:20 -578.324817 1.482493
BFGS: 173 15:30:20 -578.326040 1.461394
BFGS: 174 15:30:21 -578.327900 1.428911
BFGS: 175 15:30:21 -578.330400 1.394717
BFGS: 176 15:30:21 -578.333541 1.422394
BFGS: 177 15:30:21 -578.337467 1.509340
BFGS: 178 15:30:21 -578.343326 1.640945
BFGS: 179 15:30:22 -578.350073 1.703577
BFGS: 180 15:30:22 -578.357906 1.736747
BFGS: 181 15:30:22 -578.366359 1.726776
BFGS: 182 15:30:22 -578.375245 1.696973
BFGS: 183 15:30:23 -578.384293 1.649639
BFGS: 184 15:30:23 -578.393197 1.600259
BFGS: 185 15:30:23 -578.401954 1.539507
BFGS: 186 15:30:23 -578.410426 1.475030
BFGS: 187 15:30:23 -578.418533 1.429394
BFGS: 188 15:30:24 -578.426234 1.412258
BFGS: 189 15:30:24 -578.433519 1.383100
BFGS: 190 15:30:24 -578.440398 1.344251
BFGS: 191 15:30:24 -578.446893 1.297784
BFGS: 192 15:30:25 -578.453031 1.245318
BFGS: 193 15:30:25 -578.458842 1.188223
BFGS: 194 15:30:25 -578.464352 1.127616
BFGS: 195 15:30:25 -578.469586 1.064442
BFGS: 196 15:30:25 -578.474564 0.999496
BFGS: 197 15:30:26 -578.479301 0.933459
BFGS: 198 15:30:26 -578.483808 0.866921
BFGS: 199 15:30:26 -578.488094 0.800399
BFGS: 200 15:30:26 -578.492161 0.734350
BFGS: 201 15:30:27 -578.496012 0.669180
BFGS: 202 15:30:27 -578.499647 0.626326
BFGS: 203 15:30:27 -578.503062 0.597427
BFGS: 204 15:30:27 -578.506257 0.569434
BFGS: 205 15:30:28 -578.509228 0.541619
BFGS: 206 15:30:28 -578.511974 0.514076
BFGS: 207 15:30:28 -578.514495 0.486901
BFGS: 208 15:30:28 -578.516790 0.460190
BFGS: 209 15:30:28 -578.518862 0.434039
BFGS: 210 15:30:29 -578.520717 0.409553
BFGS: 211 15:30:29 -578.522360 0.389674
BFGS: 212 15:30:29 -578.523801 0.371220
BFGS: 213 15:30:29 -578.525050 0.354138
BFGS: 214 15:30:29 -578.526120 0.338372
BFGS: 215 15:30:29 -578.527026 0.323858
BFGS: 216 15:30:29 -578.527784 0.310651
BFGS: 217 15:30:29 -578.528391 0.306964
BFGS: 218 15:30:29 -578.528895 0.298706
BFGS: 219 15:30:29 -578.529321 0.284033
BFGS: 220 15:30:29 -578.529658 0.274584
BFGS: 221 15:30:29 -578.529930 0.263327
BFGS: 222 15:30:29 -578.530146 0.255700
BFGS: 223 15:30:29 -578.530324 0.246324
BFGS: 224 15:30:29 -578.530470 0.239725
BFGS: 225 15:30:30 -578.530596 0.231029
BFGS: 226 15:30:30 -578.530704 0.224794
BFGS: 227 15:30:30 -578.530801 0.215148
BFGS: 228 15:30:30 -578.530881 0.208512
BFGS: 229 15:30:30 -578.530945 0.191011
BFGS: 230 15:30:31 -578.530969 0.191108
BFGS: 231 15:30:31 -578.530989 0.180149
BFGS: 232 15:30:31 -578.531003 0.183527
BFGS: 233 15:30:31 -578.531009 0.185743
BFGS: 234 15:30:32 -578.531010 0.186902
BFGS: 235 15:30:32 -578.531012 0.188347
BFGS: 236 15:30:32 -578.531013 0.188445
BFGS: 237 15:30:32 -578.531016 0.187923
BFGS: 238 15:30:32 -578.531020 0.186566
BFGS: 239 15:30:33 -578.531027 0.184210
BFGS: 240 15:30:33 -578.531039 0.184739
BFGS: 241 15:30:33 -578.531060 0.185209
BFGS: 242 15:30:33 -578.531099 0.185013
BFGS: 243 15:30:33 -578.531169 0.182823
BFGS: 244 15:30:33 -578.531295 0.176375
BFGS: 245 15:30:33 -578.531518 0.162046
BFGS: 246 15:30:34 -578.531910 0.225608
BFGS: 247 15:30:34 -578.532528 0.246081
BFGS: 248 15:30:34 -578.533103 0.196374
BFGS: 249 15:30:34 -578.533587 0.100828
BFGS: 250 15:30:34 -578.533777 0.021065
BFGS: 251 15:30:34 -578.533797 0.022466
BFGS: 252 15:30:34 -578.533804 0.015892
BFGS: 253 15:30:34 -578.533806 0.008135
BFGS: 254 15:30:35 -578.533808 0.002583
BFGS: 255 15:30:35 -578.533808 0.000881
BFGS: 256 15:30:35 -578.533808 0.000325
BFGS: 257 15:30:35 -578.533808 0.000131
BFGS: 258 15:30:35 -578.533808 0.000040
BFGS: 259 15:30:35 -578.533808 0.000011
BFGS: 260 15:30:35 -578.533808 0.000002
BFGS: 261 15:30:35 -578.533808 0.000000
BFGS: 262 15:30:35 -578.533808 0.000000
BFGS: 263 15:30:36 -578.533808 0.000000
BFGS: 264 15:30:36 -578.533808 0.000000
Minimization converged after 264 steps.
Maximum force component: 4.952962442798544e-09 eV/Angstrom
Maximum stress component: 2.728551122557751e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta']
basis = [[4.03086488e-01 8.12225301e-32 4.38977115e-01]
[5.96913512e-01 0.00000000e+00 5.61022885e-01]
[9.03086488e-01 5.00000000e-01 4.38977115e-01]
[9.69135124e-02 5.00000000e-01 5.61022885e-01]
[1.00000000e+00 7.75720793e-33 2.50000000e-01]
[1.45004128e-12 0.00000000e+00 7.50000000e-01]
[5.00000000e-01 5.00000000e-01 2.50000000e-01]
[5.00000000e-01 5.00000000e-01 7.50000000e-01]
[5.96913512e-01 2.27582792e-32 6.10228851e-02]
[4.03086488e-01 3.37666698e-32 9.38977115e-01]
[9.69135124e-02 5.00000000e-01 6.10228851e-02]
[9.03086488e-01 5.00000000e-01 9.38977115e-01]
[7.09117961e-01 1.73396413e-32 8.45922000e-01]
[2.90882039e-01 4.79121667e-33 1.54078000e-01]
[2.09117961e-01 5.00000000e-01 8.45922000e-01]
[7.90882039e-01 5.00000000e-01 1.54078000e-01]
[2.90882039e-01 4.56306349e-33 6.54078000e-01]
[7.09117961e-01 1.46018032e-32 3.45922000e-01]
[7.90882039e-01 5.00000000e-01 6.54078000e-01]
[2.09117961e-01 5.00000000e-01 3.45922000e-01]]
cellpar = Cell([[11.895126814783062, 4.353566742284836e-17, -3.0549453572242955], [8.308527961827513e-18, 3.3765560322172568, 1.4874701310163996e-17], [-8.924881947824534, -4.74682074204896e-18, 7.974809496959221]])
forces = [[-4.65624265e-09 -1.50982687e-26 1.59140808e-09]
[ 4.65624265e-09 1.50982687e-26 -1.59140808e-09]
[-4.65624265e-09 -1.50982687e-26 1.59140808e-09]
[ 4.65624265e-09 1.50982687e-26 -1.59140808e-09]
[-1.28708838e-09 6.86964407e-27 2.68773483e-09]
[ 1.28708838e-09 -6.86964407e-27 -2.68773483e-09]
[-1.28708838e-09 6.86964407e-27 2.68773483e-09]
[ 1.28708838e-09 -6.86964407e-27 -2.68773483e-09]
[ 4.95296244e-09 1.91679087e-26 -1.06028811e-09]
[-4.95296244e-09 -1.91679087e-26 1.06028811e-09]
[ 4.95296244e-09 1.91679087e-26 -1.06028811e-09]
[-4.95296244e-09 -1.91679087e-26 1.06028811e-09]
[ 1.02436113e-09 -1.66414675e-26 -4.41359007e-09]
[-1.02436113e-09 1.66414675e-26 4.41359007e-09]
[ 1.02436113e-09 -1.66414675e-26 -4.41359007e-09]
[-1.02436113e-09 1.66414675e-26 4.41359007e-09]
[-2.64711422e-09 -7.59054401e-27 1.10684502e-09]
[ 2.64711422e-09 7.59054401e-27 -1.10684502e-09]
[-2.64711422e-09 -7.59054401e-27 1.10684502e-09]
[ 2.64711422e-09 7.59054401e-27 -1.10684502e-09]]
stress = [-2.72855112e-10 -2.41247039e-10 8.17750744e-11 -2.78285328e-28
1.30947885e-10 7.48375844e-28]
energy per atom = -28.926690387140116
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A3B2_mC20_12_3i_2i, while relaxed is A3B2_mC10_12_ai_i. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.