Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Yb LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 fcc [5.143477164208889] Cell Size Min: 4 Cell Size Max: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Calculating Size 4 ... Step Time Energy fmax MDMin: 0 10:51:18 -273.695747 2.6799 MDMin: 1 10:51:18 -274.179967 1.8429 MDMin: 2 10:51:19 -274.723246 0.4915 MDMin: 3 10:51:19 -274.858563 0.1920 MDMin: 4 10:51:20 -274.880568 0.0766 MDMin: 5 10:51:20 -274.897821 0.0529 MDMin: 6 10:51:22 -274.911022 0.0512 MDMin: 7 10:51:23 -274.919509 0.0782 MDMin: 8 10:51:25 -274.922684 0.0568 MDMin: 9 10:51:27 -274.923805 0.0264 MDMin: 10 10:51:28 -274.925416 0.0196 MDMin: 11 10:51:29 -274.927277 0.0181 MDMin: 12 10:51:30 -274.929307 0.0172 MDMin: 13 10:51:30 -274.931286 0.0215 MDMin: 14 10:51:31 -274.932776 0.0452 MDMin: 15 10:51:32 -274.933222 0.0165 MDMin: 16 10:51:32 -274.933716 0.0108 MDMin: 17 10:51:33 -274.934281 0.0109 MDMin: 18 10:51:34 -274.934907 0.0128 MDMin: 19 10:51:34 -274.935497 0.0204 MDMin: 20 10:51:35 -274.935875 0.0205 MDMin: 21 10:51:36 -274.936046 0.0077 MDMin: 22 10:51:37 -274.936264 0.0079 MDMin: 23 10:51:38 -274.936537 0.0072 MDMin: 24 10:51:38 -274.936835 0.0093 MDMin: 25 10:51:39 -274.937119 0.0194 MDMin: 26 10:51:40 -274.937285 0.0242 MDMin: 27 10:51:40 -274.937331 0.0078 MDMin: 28 10:51:41 -274.937416 0.0056 MDMin: 29 10:51:42 -274.937522 0.0049 MDMin: 30 10:51:43 -274.937643 0.0051 MDMin: 31 10:51:44 -274.937765 0.0080 MDMin: 32 10:51:45 -274.937858 0.0122 MDMin: 33 10:51:46 -274.937897 0.0037 MDMin: 34 10:51:47 -274.937938 0.0037 MDMin: 35 10:51:48 -274.937993 0.0033 MDMin: 36 10:51:49 -274.938052 0.0034 MDMin: 37 10:51:50 -274.938114 0.0050 MDMin: 38 10:51:51 -274.938159 0.0073 MDMin: 39 10:51:52 -274.938188 0.0024 MDMin: 40 10:51:53 -274.938206 0.0023 MDMin: 41 10:51:54 -274.938228 0.0023 MDMin: 42 10:51:54 -274.938253 0.0029 MDMin: 43 10:51:55 -274.938276 0.0040 MDMin: 44 10:51:56 -274.938295 0.0045 MDMin: 45 10:51:56 -274.938301 0.0023 MDMin: 46 10:51:57 -274.938310 0.0018 MDMin: 47 10:51:58 -274.938321 0.0021 MDMin: 48 10:51:59 -274.938333 0.0027 MDMin: 49 10:52:00 -274.938346 0.0038 MDMin: 50 10:52:01 -274.938356 0.0042 MDMin: 51 10:52:01 -274.938365 0.0011 MDMin: 52 10:52:02 -274.938369 0.0015 MDMin: 53 10:52:02 -274.938375 0.0018 MDMin: 54 10:52:03 -274.938381 0.0023 MDMin: 55 10:52:03 -274.938387 0.0026 MDMin: 56 10:52:04 -274.938392 0.0022 MDMin: 57 10:52:05 -274.938395 0.0016 MDMin: 58 10:52:05 -274.938399 0.0016 MDMin: 59 10:52:07 -274.938402 0.0018 MDMin: 60 10:52:07 -274.938406 0.0020 MDMin: 61 10:52:08 -274.938409 0.0020 MDMin: 62 10:52:08 -274.938412 0.0018 MDMin: 63 10:52:09 -274.938414 0.0016 MDMin: 64 10:52:10 -274.938417 0.0016 MDMin: 65 10:52:10 -274.938418 0.0016 MDMin: 66 10:52:11 -274.938421 0.0016 MDMin: 67 10:52:11 -274.938422 0.0015 MDMin: 68 10:52:12 -274.938425 0.0015 MDMin: 69 10:52:13 -274.938426 0.0014 MDMin: 70 10:52:13 -274.938428 0.0014 MDMin: 71 10:52:14 -274.938429 0.0013 MDMin: 72 10:52:14 -274.938430 0.0013 MDMin: 73 10:52:15 -274.938431 0.0013 MDMin: 74 10:52:16 -274.938433 0.0012 MDMin: 75 10:52:16 -274.938433 0.0012 MDMin: 76 10:52:17 -274.938435 0.0012 MDMin: 77 10:52:18 -274.938435 0.0012 MDMin: 78 10:52:18 -274.938436 0.0011 MDMin: 79 10:52:19 -274.938437 0.0011 MDMin: 80 10:52:19 -274.938438 0.0011 MDMin: 81 10:52:20 -274.938438 0.0011 MDMin: 82 10:52:21 -274.938439 0.0011 MDMin: 83 10:52:21 -274.938440 0.0011 MDMin: 84 10:52:22 -274.938440 0.0011 MDMin: 85 10:52:22 -274.938441 0.0010 MDMin: 86 10:52:23 -274.938442 0.0010 MDMin: 87 10:52:24 -274.938442 0.0010 MDMin: 88 10:52:24 -274.938443 0.0010 MDMin: 89 10:52:25 -274.938443 0.0010 MDMin: 90 10:52:25 -274.938443 0.0010 MDMin: 91 10:52:26 -274.938444 0.0010 Optimization terminated successfully. Current function value: 274.933844 Iterations: 15 Function evaluations: 30 Formation Energy: 1.071122865596351 Migration Energy: 0.8126621109061034 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 10:52:31 -538.572514 2.6795 MDMin: 1 10:52:32 -539.056609 1.8427 MDMin: 2 10:52:33 -539.599788 0.4915 MDMin: 3 10:52:34 -539.734989 0.1919 MDMin: 4 10:52:35 -539.756895 0.0761 MDMin: 5 10:52:36 -539.774133 0.0530 MDMin: 6 10:52:36 -539.787370 0.0506 MDMin: 7 10:52:38 -539.795852 0.0785 MDMin: 8 10:52:39 -539.798935 0.0565 MDMin: 9 10:52:39 -539.799992 0.0270 MDMin: 10 10:52:40 -539.801543 0.0194 MDMin: 11 10:52:41 -539.803344 0.0178 MDMin: 12 10:52:42 -539.805334 0.0167 MDMin: 13 10:52:43 -539.807313 0.0189 MDMin: 14 10:52:44 -539.808899 0.0451 MDMin: 15 10:52:45 -539.809477 0.0261 MDMin: 16 10:52:46 -539.809927 0.0111 MDMin: 17 10:52:47 -539.810490 0.0110 MDMin: 18 10:52:48 -539.811159 0.0106 MDMin: 19 10:52:49 -539.811884 0.0141 MDMin: 20 10:52:50 -539.812529 0.0247 MDMin: 21 10:52:51 -539.812881 0.0248 MDMin: 22 10:52:52 -539.813069 0.0086 MDMin: 23 10:52:53 -539.813329 0.0081 MDMin: 24 10:52:54 -539.813660 0.0075 MDMin: 25 10:52:55 -539.814031 0.0078 MDMin: 26 10:52:56 -539.814420 0.0165 MDMin: 27 10:52:57 -539.814699 0.0267 MDMin: 28 10:52:58 -539.814797 0.0060 MDMin: 29 10:52:58 -539.814936 0.0057 MDMin: 30 10:52:59 -539.815109 0.0056 MDMin: 31 10:53:00 -539.815314 0.0050 MDMin: 32 10:53:00 -539.815530 0.0059 MDMin: 33 10:53:01 -539.815728 0.0144 MDMin: 34 10:53:02 -539.815846 0.0158 MDMin: 35 10:53:03 -539.815877 0.0076 MDMin: 36 10:53:04 -539.815930 0.0039 MDMin: 37 10:53:04 -539.815995 0.0040 MDMin: 38 10:53:05 -539.816078 0.0036 MDMin: 39 10:53:07 -539.816170 0.0038 MDMin: 40 10:53:07 -539.816264 0.0063 MDMin: 41 10:53:08 -539.816331 0.0099 MDMin: 42 10:53:08 -539.816363 0.0030 MDMin: 43 10:53:09 -539.816397 0.0028 MDMin: 44 10:53:09 -539.816440 0.0028 MDMin: 45 10:53:10 -539.816490 0.0032 MDMin: 46 10:53:11 -539.816540 0.0047 MDMin: 47 10:53:11 -539.816580 0.0069 MDMin: 48 10:53:12 -539.816602 0.0023 MDMin: 49 10:53:13 -539.816620 0.0022 MDMin: 50 10:53:14 -539.816644 0.0021 MDMin: 51 10:53:14 -539.816671 0.0028 MDMin: 52 10:53:15 -539.816699 0.0042 MDMin: 53 10:53:15 -539.816723 0.0063 MDMin: 54 10:53:15 -539.816745 0.0038 MDMin: 55 10:53:16 -539.816755 0.0016 MDMin: 56 10:53:16 -539.816765 0.0015 MDMin: 57 10:53:17 -539.816777 0.0020 MDMin: 58 10:53:18 -539.816791 0.0026 MDMin: 59 10:53:19 -539.816804 0.0036 MDMin: 60 10:53:20 -539.816816 0.0035 MDMin: 61 10:53:21 -539.816821 0.0012 MDMin: 62 10:53:22 -539.816827 0.0015 MDMin: 63 10:53:22 -539.816834 0.0018 MDMin: 64 10:53:23 -539.816842 0.0024 MDMin: 65 10:53:23 -539.816851 0.0034 MDMin: 66 10:53:24 -539.816858 0.0038 MDMin: 67 10:53:25 -539.816865 0.0020 MDMin: 68 10:53:25 -539.816869 0.0015 MDMin: 69 10:53:26 -539.816873 0.0016 MDMin: 70 10:53:27 -539.816877 0.0019 MDMin: 71 10:53:28 -539.816881 0.0026 MDMin: 72 10:53:28 -539.816885 0.0033 MDMin: 73 10:53:29 -539.816888 0.0023 MDMin: 74 10:53:30 -539.816890 0.0015 MDMin: 75 10:53:30 -539.816892 0.0015 MDMin: 76 10:53:31 -539.816895 0.0018 MDMin: 77 10:53:31 -539.816898 0.0022 MDMin: 78 10:53:32 -539.816901 0.0023 MDMin: 79 10:53:33 -539.816902 0.0018 MDMin: 80 10:53:34 -539.816905 0.0014 MDMin: 81 10:53:34 -539.816906 0.0015 MDMin: 82 10:53:35 -539.816908 0.0015 MDMin: 83 10:53:36 -539.816909 0.0016 MDMin: 84 10:53:37 -539.816912 0.0013 MDMin: 85 10:53:37 -539.816912 0.0017 MDMin: 86 10:53:38 -539.816915 0.0019 MDMin: 87 10:53:39 -539.816916 0.0013 MDMin: 88 10:53:39 -539.816917 0.0013 MDMin: 89 10:53:40 -539.816918 0.0014 MDMin: 90 10:53:41 -539.816919 0.0014 MDMin: 91 10:53:41 -539.816920 0.0015 MDMin: 92 10:53:42 -539.816921 0.0014 MDMin: 93 10:53:43 -539.816923 0.0014 MDMin: 94 10:53:44 -539.816923 0.0014 MDMin: 95 10:53:45 -539.816925 0.0014 MDMin: 96 10:53:46 -539.816925 0.0013 MDMin: 97 10:53:47 -539.816926 0.0005 Optimization terminated successfully. Current function value: 539.812314 Iterations: 15 Function evaluations: 30 Formation Energy: 1.0710803310117853 Migration Energy: 0.8107119129160765 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:53:58 -933.716069 2.6796 MDMin: 1 10:54:00 -934.200194 1.8427 MDMin: 2 10:54:02 -934.743402 0.4915 MDMin: 3 10:54:04 -934.878604 0.1919 MDMin: 4 10:54:06 -934.900505 0.0761 MDMin: 5 10:54:08 -934.917731 0.0530 MDMin: 6 10:54:10 -934.930953 0.0506 MDMin: 7 10:54:12 -934.939439 0.0785 MDMin: 8 10:54:14 -934.942535 0.0565 MDMin: 9 10:54:16 -934.943596 0.0270 MDMin: 10 10:54:18 -934.945151 0.0195 MDMin: 11 10:54:20 -934.946952 0.0179 MDMin: 12 10:54:22 -934.948936 0.0168 MDMin: 13 10:54:23 -934.950897 0.0192 MDMin: 14 10:54:25 -934.952447 0.0450 MDMin: 15 10:54:27 -934.952993 0.0236 MDMin: 16 10:54:29 -934.953458 0.0111 MDMin: 17 10:54:31 -934.954024 0.0110 MDMin: 18 10:54:32 -934.954693 0.0105 MDMin: 19 10:54:34 -934.955404 0.0159 MDMin: 20 10:54:36 -934.956013 0.0244 MDMin: 21 10:54:37 -934.956331 0.0195 MDMin: 22 10:54:39 -934.956553 0.0089 MDMin: 23 10:54:40 -934.956837 0.0079 MDMin: 24 10:54:41 -934.957186 0.0083 MDMin: 25 10:54:42 -934.957568 0.0133 MDMin: 26 10:54:44 -934.957929 0.0262 MDMin: 27 10:54:45 -934.958131 0.0195 MDMin: 28 10:54:47 -934.958251 0.0061 MDMin: 29 10:54:48 -934.958410 0.0062 MDMin: 30 10:54:50 -934.958622 0.0057 MDMin: 31 10:54:52 -934.958865 0.0058 MDMin: 32 10:54:53 -934.959137 0.0061 MDMin: 33 10:54:54 -934.959389 0.0149 MDMin: 34 10:54:56 -934.959550 0.0183 MDMin: 35 10:54:58 -934.959601 0.0061 MDMin: 36 10:55:00 -934.959684 0.0047 MDMin: 37 10:55:02 -934.959783 0.0041 MDMin: 38 10:55:04 -934.959908 0.0044 MDMin: 39 10:55:06 -934.960040 0.0045 MDMin: 40 10:55:08 -934.960175 0.0091 MDMin: 41 10:55:10 -934.960260 0.0088 MDMin: 42 10:55:11 -934.960302 0.0033 MDMin: 43 10:55:13 -934.960355 0.0032 MDMin: 44 10:55:14 -934.960423 0.0031 MDMin: 45 10:55:15 -934.960504 0.0031 MDMin: 46 10:55:16 -934.960587 0.0056 MDMin: 47 10:55:17 -934.960658 0.0098 MDMin: 48 10:55:18 -934.960690 0.0028 MDMin: 49 10:55:19 -934.960722 0.0026 MDMin: 50 10:55:20 -934.960764 0.0025 MDMin: 51 10:55:20 -934.960814 0.0026 MDMin: 52 10:55:21 -934.960869 0.0039 MDMin: 53 10:55:22 -934.960921 0.0058 MDMin: 54 10:55:23 -934.960959 0.0046 MDMin: 55 10:55:24 -934.960979 0.0020 MDMin: 56 10:55:25 -934.960999 0.0020 MDMin: 57 10:55:26 -934.961027 0.0020 MDMin: 58 10:55:27 -934.961059 0.0027 MDMin: 59 10:55:28 -934.961095 0.0043 MDMin: 60 10:55:29 -934.961123 0.0063 MDMin: 61 10:55:30 -934.961147 0.0041 MDMin: 62 10:55:31 -934.961157 0.0016 MDMin: 63 10:55:32 -934.961170 0.0016 MDMin: 64 10:55:32 -934.961187 0.0019 MDMin: 65 10:55:33 -934.961207 0.0026 MDMin: 66 10:55:34 -934.961228 0.0040 MDMin: 67 10:55:34 -934.961246 0.0077 MDMin: 68 10:55:35 -934.961262 0.0064 MDMin: 69 10:55:36 -934.961268 0.0016 MDMin: 70 10:55:37 -934.961276 0.0014 MDMin: 71 10:55:37 -934.961286 0.0019 MDMin: 72 10:55:39 -934.961297 0.0037 MDMin: 73 10:55:39 -934.961309 0.0079 MDMin: 74 10:55:40 -934.961318 0.0091 MDMin: 75 10:55:41 -934.961323 0.0011 MDMin: 76 10:55:43 -934.961327 0.0015 MDMin: 77 10:55:44 -934.961335 0.0017 MDMin: 78 10:55:46 -934.961343 0.0023 MDMin: 79 10:55:47 -934.961351 0.0039 MDMin: 80 10:55:48 -934.961360 0.0074 MDMin: 81 10:55:50 -934.961365 0.0038 MDMin: 82 10:55:52 -934.961368 0.0017 MDMin: 83 10:55:53 -934.961372 0.0016 MDMin: 84 10:55:54 -934.961377 0.0022 MDMin: 85 10:55:56 -934.961382 0.0037 MDMin: 86 10:55:57 -934.961388 0.0053 MDMin: 87 10:55:58 -934.961391 0.0036 MDMin: 88 10:55:59 -934.961394 0.0019 MDMin: 89 10:56:00 -934.961396 0.0019 MDMin: 90 10:56:00 -934.961400 0.0025 MDMin: 91 10:56:01 -934.961403 0.0036 MDMin: 92 10:56:01 -934.961407 0.0039 MDMin: 93 10:56:02 -934.961409 0.0025 MDMin: 94 10:56:03 -934.961411 0.0018 MDMin: 95 10:56:04 -934.961414 0.0017 MDMin: 96 10:56:05 -934.961416 0.0021 MDMin: 97 10:56:06 -934.961419 0.0026 MDMin: 98 10:56:07 -934.961421 0.0027 MDMin: 99 10:56:08 -934.961424 0.0021 MDMin: 100 10:56:09 -934.961425 0.0021 MDMin: 101 10:56:11 -934.961427 0.0022 MDMin: 102 10:56:12 -934.961429 0.0021 MDMin: 103 10:56:12 -934.961430 0.0018 MDMin: 104 10:56:13 -934.961432 0.0015 MDMin: 105 10:56:14 -934.961433 0.0015 MDMin: 106 10:56:14 -934.961435 0.0015 MDMin: 107 10:56:15 -934.961436 0.0015 MDMin: 108 10:56:16 -934.961438 0.0014 MDMin: 109 10:56:17 -934.961439 0.0018 MDMin: 110 10:56:18 -934.961441 0.0020 MDMin: 111 10:56:18 -934.961442 0.0015 MDMin: 112 10:56:20 -934.961443 0.0013 MDMin: 113 10:56:21 -934.961444 0.0014 MDMin: 114 10:56:22 -934.961445 0.0014 MDMin: 115 10:56:23 -934.961446 0.0015 MDMin: 116 10:56:24 -934.961447 0.0015 MDMin: 117 10:56:26 -934.961448 0.0005 Optimization terminated successfully. Current function value: 934.956827 Iterations: 15 Function evaluations: 30 Formation Energy: 1.0710776040932615 Migration Energy: 0.8097976895787724 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.8126621109061034, 1.071122865596351] [5, 0.8107119129160765, 1.0710803310117853] [6, 0.8097976895787724, 1.0710776040932615] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.8126621109061034, 0.8107119129160765] Fitting Results: (array([0.8086658 , 0.25576367]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.8107119129160765, 0.8097976895787724] Fitting Results: (array([0.80854189, 0.27125308]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.8126621109061034, 0.8107119129160765, 0.8097976895787724] Fitting Results: (array([0.8086113, 0.2597026]), array([8.32226869e-10]), 2, array([1.73212763, 0.00796621])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.071122865596351, 1.0710803310117853] Fitting Results: (array([1.0710357 , 0.00557831]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.0710803310117853, 1.0710776040932615] Fitting Results: (array([1.07107386e+00, 8.09085716e-04]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.071122865596351, 1.0710803310117853, 1.0710776040932615] Fitting Results: (array([1.07105249, 0.0043655 ]), array([7.88981701e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.808541888291267, 6.941596273080108e-05] Vacancy Formation Energy: [1.0710738583260586, 2.13733181353426e-05] FIRE Uncertainty: 0.0 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 0.808541888291267 "source-unit" "eV" "source-std-uncert-value" 6.941596273080108e-05 } "host-missing-atom-start" { "source-value" 1 } "host-missing-atom-end" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 5.143477164208889 "source-unit" "angstrom" } "host-b" { "source-value" 5.143477164208889 "source-unit" "angstrom" } "host-c" { "source-value" 5.143477164208889 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Yb" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 1.0710738583260586 "source-unit" "eV" "source-std-uncert-value" 2.13733181353426e-05 } "host-removed-atom" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 5.143477164208889 "source-unit" "angstrom" } "host-b" { "source-value" 5.143477164208889 "source-unit" "angstrom" } "host-c" { "source-value" 5.143477164208889 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Yb" ] } "reservoir-cohesive-potential-energy" { "source-value" -4.342237322071031 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.143477164208889 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.143477164208889 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.143477164208889 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Yb" ] } } ]