element(s):
['Na', 'Sn']
AFLOW prototype label:
AB5_tP12_113_c_a2e
Parameter names:
['a', 'c/a', 'z2', 'x3', 'z3', 'x4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.4812', '1.4050639', '0.2062633', '0.34209305', '0.18268902', '0.25180264', '0.49881232']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Na', 'Sn', 'Sn', 'Sn']
representative atom coordinates = [[0. 0.5 0.2062633 ]
[0. 0. 0. ]
[0.34209305 0.84209305 0.18268902]
[0.25180264 0.75180264 0.49881232]]
spacegroup = 113
cell = [[6.4812, 0, 0], [0, 6.4812, 0], [0, 0, 9.1065]]
=========================================
Step Time Energy fmax
BFGS: 0 12:57:33 -70.209974 8.488257
BFGS: 1 12:57:33 -71.448094 8.546387
BFGS: 2 12:57:33 -72.686432 8.598231
BFGS: 3 12:57:33 -73.922721 8.645544
BFGS: 4 12:57:33 -75.155397 8.689856
BFGS: 5 12:57:33 -76.380896 8.733084
BFGS: 6 12:57:33 -77.595381 8.782050
BFGS: 7 12:57:33 -78.794595 8.853504
BFGS: 8 12:57:34 -79.972424 8.911799
BFGS: 9 12:57:34 -81.125386 8.976321
BFGS: 10 12:57:34 -82.258084 9.049028
BFGS: 11 12:57:34 -83.367627 9.137096
BFGS: 12 12:57:34 -84.463060 9.229046
BFGS: 13 12:57:34 -85.551995 9.312354
BFGS: 14 12:57:34 -86.635268 9.399172
BFGS: 15 12:57:34 -87.723726 9.477637
BFGS: 16 12:57:35 -88.814668 9.556695
BFGS: 17 12:57:35 -89.913996 9.626912
BFGS: 18 12:57:35 -91.021039 9.691902
BFGS: 19 12:57:35 -92.139320 9.750279
BFGS: 20 12:57:35 -93.269577 9.796464
BFGS: 21 12:57:35 -94.422577 9.815757
BFGS: 22 12:57:35 -95.629466 9.709109
BFGS: 23 12:57:35 -96.776408 9.725370
BFGS: 24 12:57:36 -97.945131 9.667391
BFGS: 25 12:57:36 -99.127153 9.499055
BFGS: 26 12:57:36 -100.281662 9.329807
BFGS: 27 12:57:36 -101.405892 9.139971
BFGS: 28 12:57:36 -102.498922 8.955284
BFGS: 29 12:57:36 -103.552763 8.724946
BFGS: 30 12:57:37 -104.584990 8.539833
BFGS: 31 12:57:37 -105.559739 8.256912
BFGS: 32 12:57:37 -106.531891 8.013802
BFGS: 33 12:57:37 -107.425894 7.678677
BFGS: 34 12:57:37 -108.311083 7.375197
BFGS: 35 12:57:37 -109.126486 6.967827
BFGS: 36 12:57:38 -109.926860 6.640895
BFGS: 37 12:57:38 -110.668159 6.162982
BFGS: 38 12:57:38 -111.399862 5.764569
BFGS: 39 12:57:38 -112.096990 5.290659
BFGS: 40 12:57:38 -112.775320 4.813389
BFGS: 41 12:57:38 -113.440423 4.674577
BFGS: 42 12:57:38 -114.099617 4.639999
BFGS: 43 12:57:39 -114.760996 4.530117
BFGS: 44 12:57:39 -115.433603 4.299731
BFGS: 45 12:57:39 -116.120708 3.909438
BFGS: 46 12:57:39 -116.819028 3.269502
BFGS: 47 12:57:39 -117.495602 2.277401
BFGS: 48 12:57:39 -118.047209 1.511419
BFGS: 49 12:57:39 -118.280475 1.300021
BFGS: 50 12:57:40 -118.380985 1.140418
BFGS: 51 12:57:40 -118.563132 0.863169
BFGS: 52 12:57:40 -118.643579 1.312857
BFGS: 53 12:57:40 -118.702164 1.537280
BFGS: 54 12:57:40 -118.803937 1.765358
BFGS: 55 12:57:40 -118.918984 1.931036
BFGS: 56 12:57:41 -119.053091 2.368307
BFGS: 57 12:57:41 -119.203836 2.945973
BFGS: 58 12:57:41 -119.368904 3.535867
BFGS: 59 12:57:41 -119.546203 4.139234
BFGS: 60 12:57:41 -119.735135 4.757352
BFGS: 61 12:57:42 -119.935490 5.386575
BFGS: 62 12:57:42 -120.147311 6.016459
BFGS: 63 12:57:42 -120.370538 6.631922
BFGS: 64 12:57:42 -120.604519 7.213305
BFGS: 65 12:57:42 -120.849729 7.735786
BFGS: 66 12:57:43 -121.103053 8.172567
BFGS: 67 12:57:43 -121.362719 8.462123
BFGS: 68 12:57:43 -121.628554 8.545687
BFGS: 69 12:57:43 -121.882130 8.301420
BFGS: 70 12:57:43 -122.177966 7.666472
BFGS: 71 12:57:43 -122.622041 6.567863
BFGS: 72 12:57:44 -123.302462 4.854881
BFGS: 73 12:57:44 -124.203064 2.338893
BFGS: 74 12:57:44 -124.609696 1.393044
BFGS: 75 12:57:44 -124.733428 0.715071
BFGS: 76 12:57:44 -124.775724 0.467727
BFGS: 77 12:57:45 -124.799781 0.311474
BFGS: 78 12:57:45 -124.813933 0.542706
BFGS: 79 12:57:45 -124.821063 0.741940
BFGS: 80 12:57:45 -124.827070 0.861744
BFGS: 81 12:57:46 -124.831967 0.932534
BFGS: 82 12:57:46 -124.835784 1.027627
BFGS: 83 12:57:46 -124.839495 1.215661
BFGS: 84 12:57:46 -124.854443 1.892468
BFGS: 85 12:57:46 -124.895673 2.610308
BFGS: 86 12:57:47 -124.983902 3.355233
BFGS: 87 12:57:47 -125.132265 4.068362
BFGS: 88 12:57:47 -125.349321 4.742397
BFGS: 89 12:57:47 -125.639368 5.362330
BFGS: 90 12:57:47 -126.001817 5.930429
BFGS: 91 12:57:48 -126.431287 6.425296
BFGS: 92 12:57:48 -126.918325 6.848569
BFGS: 93 12:57:48 -127.444291 7.158219
BFGS: 94 12:57:48 -127.983331 7.354553
BFGS: 95 12:57:48 -128.498902 7.409259
BFGS: 96 12:57:49 -128.948791 7.284403
BFGS: 97 12:57:49 -129.280700 6.912831
BFGS: 98 12:57:49 -129.445256 6.205454
BFGS: 99 12:57:49 -129.510957 6.069253
BFGS: 100 12:57:50 -129.663631 5.808463
BFGS: 101 12:57:50 -129.719353 5.889519
BFGS: 102 12:57:50 -129.741681 6.086954
BFGS: 103 12:57:50 -129.751213 6.306094
BFGS: 104 12:57:50 -129.758373 6.583430
BFGS: 105 12:57:51 -129.761097 6.706979
BFGS: 106 12:57:51 -129.762695 6.829108
BFGS: 107 12:57:51 -129.763064 6.841317
BFGS: 108 12:57:51 -129.763469 6.837869
BFGS: 109 12:57:51 -129.763483 6.828788
BFGS: 110 12:57:52 -129.763487 6.823376
BFGS: 111 12:57:52 -129.763489 6.820360
BFGS: 112 12:57:52 -129.763489 6.818136
BFGS: 113 12:57:52 -129.763490 6.817361
BFGS: 114 12:57:53 -129.763490 6.815993
BFGS: 115 12:57:53 -129.763490 6.815408
BFGS: 116 12:57:53 -129.763491 6.813474
BFGS: 117 12:57:53 -129.763494 6.810957
BFGS: 118 12:57:53 -129.763500 6.806502
BFGS: 119 12:57:54 -129.763517 6.799513
BFGS: 120 12:57:54 -129.763561 6.788012
BFGS: 121 12:57:54 -129.763676 6.769374
BFGS: 122 12:57:54 -129.763978 6.738845
BFGS: 123 12:57:55 -129.764767 6.688664
BFGS: 124 12:57:55 -129.766831 6.605346
BFGS: 125 12:57:55 -129.772215 6.465233
BFGS: 126 12:57:55 -129.786221 6.227559
BFGS: 127 12:57:55 -129.822368 5.805019
BFGS: 128 12:57:56 -129.912350 5.075516
BFGS: 129 12:57:56 -130.126277 3.843847
BFGS: 130 12:57:56 -130.422769 3.250809
BFGS: 131 12:57:56 -130.805979 3.448393
BFGS: 132 12:57:56 -131.250339 3.360801
BFGS: 133 12:57:57 -131.715988 2.914854
BFGS: 134 12:57:57 -132.132759 1.965170
BFGS: 135 12:57:57 -132.365278 0.909458
BFGS: 136 12:57:57 -132.389503 0.447649
BFGS: 137 12:57:58 -132.394543 0.135281
BFGS: 138 12:57:58 -132.394719 0.098906
BFGS: 139 12:57:58 -132.395387 0.010606
BFGS: 140 12:57:58 -132.395397 0.005068
BFGS: 141 12:57:58 -132.395398 0.000524
BFGS: 142 12:57:59 -132.395398 0.000016
BFGS: 143 12:57:59 -132.395398 0.000001
BFGS: 144 12:57:59 -132.395398 0.000000
BFGS: 145 12:57:59 -132.395398 0.000000
Minimization converged after 145 steps.
Maximum force component: 6.656362339004784e-09 eV/Angstrom
Maximum stress component: 5.7233475602728916e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Na', 'Na', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn']
basis = [[0.00000000e+00 5.00000000e-01 1.70984152e-11]
[5.00000000e-01 3.21961638e-31 1.00000000e+00]
[4.11349883e-31 4.83793602e-31 1.06468616e-63]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]
[2.50000000e-01 7.50000000e-01 3.06957583e-01]
[7.50000000e-01 2.50000000e-01 3.06957583e-01]
[7.50000000e-01 7.50000000e-01 6.93042417e-01]
[2.50000000e-01 2.50000000e-01 6.93042417e-01]
[2.50000000e-01 7.50000000e-01 6.93042417e-01]
[7.50000000e-01 2.50000000e-01 6.93042417e-01]
[7.50000000e-01 7.50000000e-01 3.06957583e-01]
[2.50000000e-01 2.50000000e-01 3.06957583e-01]]
cellpar = Cell([[5.551167517655682, -3.592905108927521e-36, -8.183618297411202e-36], [-2.7201724842646705e-37, 5.551167517655693, -2.946164908831159e-17], [5.425910026116614e-35, -4.063465202218843e-17, 6.849526480147067]])
forces = [[-5.27289343e-44 3.94887104e-26 -6.65636234e-09]
[ 5.27289343e-44 -3.94887104e-26 6.65636234e-09]
[-4.37909903e-30 -4.37909903e-30 2.32411432e-47]
[-8.75819807e-30 2.18954952e-30 -1.16205716e-47]
[-1.78266500e-09 -1.78266500e-09 -1.96891716e-09]
[ 1.78266500e-09 1.78266500e-09 -1.96891716e-09]
[-1.78266500e-09 1.78266500e-09 1.96891716e-09]
[ 1.78266500e-09 -1.78266500e-09 1.96891716e-09]
[-2.32965611e-10 -2.32965611e-10 6.72213974e-10]
[ 2.32965611e-10 2.32965611e-10 6.72213974e-10]
[-2.32965611e-10 2.32965611e-10 -6.72213974e-10]
[ 2.32965611e-10 -2.32965611e-10 -6.72213974e-10]]
stress = [ 5.72334756e-11 5.72334756e-11 -3.54371588e-11 1.40771084e-26
-1.03735058e-32 1.30012636e-48]
energy per atom = -11.032949844965486
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB5_tP12_113_c_a2e, while relaxed is AB5_tP6_123_a_ci. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.