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: Pd EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Pd__MO_786012902615_001 fcc [3.889999970793724] 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 16:41:55 -994.275609 1.539052 MDMin: 1 16:41:55 -994.448456 1.166246 MDMin: 2 16:41:56 -994.699457 0.378217 MDMin: 3 16:41:56 -994.801225 0.118135 MDMin: 4 16:41:56 -994.830032 0.158896 MDMin: 5 16:41:56 -994.838337 0.060347 MDMin: 6 16:41:57 -994.843792 0.050987 MDMin: 7 16:41:57 -994.849027 0.043237 MDMin: 8 16:41:58 -994.853502 0.066714 MDMin: 9 16:41:59 -994.856075 0.071998 MDMin: 10 16:41:59 -994.857027 0.029055 MDMin: 11 16:41:59 -994.858378 0.026037 MDMin: 12 16:41:59 -994.859910 0.036230 MDMin: 13 16:42:00 -994.861400 0.056715 MDMin: 14 16:42:00 -994.862263 0.046543 MDMin: 15 16:42:01 -994.862744 0.017221 MDMin: 16 16:42:01 -994.863428 0.016774 MDMin: 17 16:42:01 -994.864282 0.018367 MDMin: 18 16:42:01 -994.865131 0.032724 MDMin: 19 16:42:01 -994.865663 0.040600 MDMin: 20 16:42:02 -994.865901 0.013367 MDMin: 21 16:42:02 -994.866311 0.012438 MDMin: 22 16:42:02 -994.866875 0.012108 MDMin: 23 16:42:03 -994.867533 0.011169 MDMin: 24 16:42:04 -994.868164 0.023873 MDMin: 25 16:42:04 -994.868467 0.026025 MDMin: 26 16:42:05 -994.868518 0.016120 MDMin: 27 16:42:05 -994.868674 0.009526 MDMin: 28 16:42:06 -994.868875 0.008396 MDMin: 29 16:42:06 -994.869127 0.008517 MDMin: 30 16:42:07 -994.869387 0.013414 MDMin: 31 16:42:07 -994.869572 0.021750 MDMin: 32 16:42:07 -994.869650 0.007028 MDMin: 33 16:42:07 -994.869768 0.006642 MDMin: 34 16:42:07 -994.869915 0.006451 MDMin: 35 16:42:07 -994.870076 0.009752 MDMin: 36 16:42:08 -994.870209 0.016045 MDMin: 37 16:42:08 -994.870248 0.005246 MDMin: 38 16:42:08 -994.870314 0.004961 MDMin: 39 16:42:08 -994.870399 0.004658 MDMin: 40 16:42:08 -994.870509 0.004279 MDMin: 41 16:42:08 -994.870613 0.006084 MDMin: 42 16:42:08 -994.870693 0.017838 MDMin: 43 16:42:08 -994.870706 0.007976 MDMin: 44 16:42:08 -994.870737 0.005375 MDMin: 45 16:42:08 -994.870758 0.003131 MDMin: 46 16:42:08 -994.870783 0.003102 MDMin: 47 16:42:09 -994.870814 0.002932 MDMin: 48 16:42:09 -994.870849 0.004258 MDMin: 49 16:42:09 -994.870869 0.004251 MDMin: 50 16:42:09 -994.870880 0.003673 MDMin: 51 16:42:09 -994.870896 0.002300 MDMin: 52 16:42:09 -994.870914 0.002281 MDMin: 53 16:42:09 -994.870940 0.003105 MDMin: 54 16:42:09 -994.870956 0.005921 MDMin: 55 16:42:09 -994.870964 0.001987 MDMin: 56 16:42:09 -994.870974 0.001733 MDMin: 57 16:42:09 -994.870986 0.003459 MDMin: 58 16:42:09 -994.870999 0.003342 MDMin: 59 16:42:10 -994.871014 0.002491 MDMin: 60 16:42:10 -994.871020 0.002036 MDMin: 61 16:42:10 -994.871024 0.001437 MDMin: 62 16:42:10 -994.871029 0.001738 MDMin: 63 16:42:10 -994.871036 0.001981 MDMin: 64 16:42:10 -994.871045 0.002814 MDMin: 65 16:42:10 -994.871051 0.003626 MDMin: 66 16:42:10 -994.871058 0.001564 MDMin: 67 16:42:11 -994.871061 0.001169 MDMin: 68 16:42:11 -994.871065 0.001051 MDMin: 69 16:42:11 -994.871068 0.001574 MDMin: 70 16:42:11 -994.871073 0.002055 MDMin: 71 16:42:11 -994.871075 0.001068 MDMin: 72 16:42:11 -994.871077 0.001428 MDMin: 73 16:42:11 -994.871080 0.001406 MDMin: 74 16:42:11 -994.871083 0.000954 Optimization terminated successfully. Current function value: 994.866672 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4441152895284404 Migration Energy: 0.7392131142640892 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:42:12 -1948.314028 1.545445 MDMin: 1 16:42:12 -1948.488227 1.169867 MDMin: 2 16:42:12 -1948.740513 0.377564 MDMin: 3 16:42:13 -1948.842548 0.118098 MDMin: 4 16:42:13 -1948.871451 0.159315 MDMin: 5 16:42:13 -1948.879636 0.061115 MDMin: 6 16:42:13 -1948.884862 0.051506 MDMin: 7 16:42:13 -1948.889736 0.043194 MDMin: 8 16:42:13 -1948.893709 0.067150 MDMin: 9 16:42:13 -1948.895783 0.066006 MDMin: 10 16:42:13 -1948.896579 0.026329 MDMin: 11 16:42:13 -1948.897766 0.023119 MDMin: 12 16:42:13 -1948.899153 0.032804 MDMin: 13 16:42:13 -1948.900458 0.053066 MDMin: 14 16:42:14 -1948.901244 0.047447 MDMin: 15 16:42:14 -1948.901650 0.015292 MDMin: 16 16:42:14 -1948.902267 0.014254 MDMin: 17 16:42:14 -1948.903071 0.016141 MDMin: 18 16:42:14 -1948.903941 0.029382 MDMin: 19 16:42:14 -1948.904529 0.049248 MDMin: 20 16:42:14 -1948.904757 0.011950 MDMin: 21 16:42:14 -1948.905161 0.010901 MDMin: 22 16:42:15 -1948.905721 0.010931 MDMin: 23 16:42:15 -1948.906399 0.009531 MDMin: 24 16:42:15 -1948.907080 0.019423 MDMin: 25 16:42:15 -1948.907493 0.030841 MDMin: 26 16:42:15 -1948.907571 0.015087 MDMin: 27 16:42:15 -1948.907782 0.011240 MDMin: 28 16:42:15 -1948.908016 0.009618 MDMin: 29 16:42:15 -1948.908291 0.014645 MDMin: 30 16:42:15 -1948.908566 0.018907 MDMin: 31 16:42:15 -1948.908763 0.021228 MDMin: 32 16:42:15 -1948.908904 0.008763 MDMin: 33 16:42:15 -1948.909071 0.008459 MDMin: 34 16:42:16 -1948.909271 0.009664 MDMin: 35 16:42:16 -1948.909479 0.015740 MDMin: 36 16:42:16 -1948.909640 0.016657 MDMin: 37 16:42:16 -1948.909737 0.006949 MDMin: 38 16:42:16 -1948.909851 0.006276 MDMin: 39 16:42:16 -1948.909995 0.006719 MDMin: 40 16:42:16 -1948.910160 0.010961 MDMin: 41 16:42:16 -1948.910286 0.014411 MDMin: 42 16:42:17 -1948.910351 0.005559 MDMin: 43 16:42:17 -1948.910430 0.004923 MDMin: 44 16:42:17 -1948.910529 0.005150 MDMin: 45 16:42:17 -1948.910651 0.007608 MDMin: 46 16:42:17 -1948.910749 0.011611 MDMin: 47 16:42:18 -1948.910797 0.004956 MDMin: 48 16:42:18 -1948.910847 0.004414 MDMin: 49 16:42:18 -1948.910914 0.004083 MDMin: 50 16:42:18 -1948.910997 0.005017 MDMin: 51 16:42:18 -1948.911067 0.009337 MDMin: 52 16:42:18 -1948.911109 0.005188 MDMin: 53 16:42:19 -1948.911141 0.003600 MDMin: 54 16:42:19 -1948.911185 0.003621 MDMin: 55 16:42:19 -1948.911238 0.003408 MDMin: 56 16:42:19 -1948.911300 0.005353 MDMin: 57 16:42:19 -1948.911338 0.006646 MDMin: 58 16:42:19 -1948.911358 0.003083 MDMin: 59 16:42:20 -1948.911388 0.002923 MDMin: 60 16:42:20 -1948.911426 0.002879 MDMin: 61 16:42:20 -1948.911472 0.002720 MDMin: 62 16:42:20 -1948.911522 0.004960 MDMin: 63 16:42:20 -1948.911546 0.006324 MDMin: 64 16:42:20 -1948.911552 0.003253 MDMin: 65 16:42:20 -1948.911569 0.003176 MDMin: 66 16:42:21 -1948.911587 0.002319 MDMin: 67 16:42:21 -1948.911611 0.002943 MDMin: 68 16:42:21 -1948.911630 0.004616 MDMin: 69 16:42:21 -1948.911644 0.003051 MDMin: 70 16:42:21 -1948.911654 0.002049 MDMin: 71 16:42:22 -1948.911667 0.002033 MDMin: 72 16:42:22 -1948.911685 0.002417 MDMin: 73 16:42:22 -1948.911700 0.003636 MDMin: 74 16:42:22 -1948.911712 0.003285 MDMin: 75 16:42:22 -1948.911720 0.002215 MDMin: 76 16:42:22 -1948.911729 0.001792 MDMin: 77 16:42:22 -1948.911742 0.001878 MDMin: 78 16:42:22 -1948.911756 0.003134 MDMin: 79 16:42:23 -1948.911765 0.003040 MDMin: 80 16:42:23 -1948.911771 0.001640 MDMin: 81 16:42:23 -1948.911778 0.001580 MDMin: 82 16:42:23 -1948.911787 0.001607 MDMin: 83 16:42:23 -1948.911797 0.002089 MDMin: 84 16:42:23 -1948.911807 0.002105 MDMin: 85 16:42:23 -1948.911811 0.001592 MDMin: 86 16:42:23 -1948.911816 0.001339 MDMin: 87 16:42:23 -1948.911822 0.001780 MDMin: 88 16:42:24 -1948.911829 0.002151 MDMin: 89 16:42:24 -1948.911836 0.002137 MDMin: 90 16:42:24 -1948.911840 0.001849 MDMin: 91 16:42:24 -1948.911843 0.001551 MDMin: 92 16:42:24 -1948.911847 0.001353 MDMin: 93 16:42:24 -1948.911852 0.001156 MDMin: 94 16:42:24 -1948.911856 0.001800 MDMin: 95 16:42:24 -1948.911861 0.002023 MDMin: 96 16:42:24 -1948.911863 0.001117 MDMin: 97 16:42:24 -1948.911866 0.001463 MDMin: 98 16:42:24 -1948.911870 0.001676 MDMin: 99 16:42:24 -1948.911874 0.001038 MDMin: 100 16:42:24 -1948.911877 0.001216 MDMin: 101 16:42:25 -1948.911880 0.001179 MDMin: 102 16:42:25 -1948.911882 0.000970 Optimization terminated successfully. Current function value: 1948.907443 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4419255733885166 Migration Energy: 0.7406311112529238 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:42:26 -3371.553799 1.547206 MDMin: 1 16:42:26 -3371.728399 1.170748 MDMin: 2 16:42:26 -3371.981045 0.377172 MDMin: 3 16:42:26 -3372.083200 0.118103 MDMin: 4 16:42:26 -3372.112136 0.159475 MDMin: 5 16:42:27 -3372.120323 0.061236 MDMin: 6 16:42:27 -3372.125548 0.051649 MDMin: 7 16:42:27 -3372.130408 0.043470 MDMin: 8 16:42:27 -3372.134330 0.067614 MDMin: 9 16:42:27 -3372.136314 0.065133 MDMin: 10 16:42:27 -3372.137062 0.025835 MDMin: 11 16:42:27 -3372.138161 0.023045 MDMin: 12 16:42:28 -3372.139491 0.031793 MDMin: 13 16:42:28 -3372.140752 0.051574 MDMin: 14 16:42:28 -3372.141455 0.046935 MDMin: 15 16:42:28 -3372.141798 0.014704 MDMin: 16 16:42:28 -3372.142353 0.013345 MDMin: 17 16:42:28 -3372.143075 0.015204 MDMin: 18 16:42:28 -3372.143840 0.027579 MDMin: 19 16:42:28 -3372.144412 0.050438 MDMin: 20 16:42:28 -3372.144608 0.011005 MDMin: 21 16:42:29 -3372.144965 0.009909 MDMin: 22 16:42:29 -3372.145455 0.009870 MDMin: 23 16:42:29 -3372.146037 0.009509 MDMin: 24 16:42:29 -3372.146619 0.027792 MDMin: 25 16:42:29 -3372.146927 0.036079 MDMin: 26 16:42:29 -3372.147004 0.014045 MDMin: 27 16:42:29 -3372.147201 0.011429 MDMin: 28 16:42:29 -3372.147440 0.010442 MDMin: 29 16:42:30 -3372.147708 0.017318 MDMin: 30 16:42:30 -3372.147951 0.020714 MDMin: 31 16:42:30 -3372.148114 0.015027 MDMin: 32 16:42:30 -3372.148260 0.008334 MDMin: 33 16:42:30 -3372.148437 0.008225 MDMin: 34 16:42:30 -3372.148646 0.011447 MDMin: 35 16:42:30 -3372.148854 0.015560 MDMin: 36 16:42:30 -3372.148990 0.013820 MDMin: 37 16:42:30 -3372.149096 0.006072 MDMin: 38 16:42:30 -3372.149227 0.005858 MDMin: 39 16:42:31 -3372.149386 0.006765 MDMin: 40 16:42:31 -3372.149560 0.012143 MDMin: 41 16:42:31 -3372.149685 0.012553 MDMin: 42 16:42:31 -3372.149762 0.005163 MDMin: 43 16:42:31 -3372.149855 0.004420 MDMin: 44 16:42:31 -3372.149977 0.004888 MDMin: 45 16:42:31 -3372.150119 0.006866 MDMin: 46 16:42:31 -3372.150236 0.011467 MDMin: 47 16:42:32 -3372.150299 0.004586 MDMin: 48 16:42:32 -3372.150365 0.004221 MDMin: 49 16:42:32 -3372.150450 0.003725 MDMin: 50 16:42:32 -3372.150556 0.004599 MDMin: 51 16:42:32 -3372.150653 0.006929 MDMin: 52 16:42:32 -3372.150715 0.005549 MDMin: 53 16:42:32 -3372.150758 0.003348 MDMin: 54 16:42:32 -3372.150815 0.003539 MDMin: 55 16:42:32 -3372.150892 0.003166 MDMin: 56 16:42:33 -3372.150975 0.004039 MDMin: 57 16:42:33 -3372.151046 0.005492 MDMin: 58 16:42:33 -3372.151077 0.003203 MDMin: 59 16:42:33 -3372.151117 0.002919 MDMin: 60 16:42:33 -3372.151171 0.003001 MDMin: 61 16:42:33 -3372.151235 0.003442 MDMin: 62 16:42:33 -3372.151296 0.005694 MDMin: 63 16:42:33 -3372.151327 0.004317 MDMin: 64 16:42:33 -3372.151351 0.002619 MDMin: 65 16:42:33 -3372.151384 0.002588 MDMin: 66 16:42:34 -3372.151429 0.002551 MDMin: 67 16:42:34 -3372.151476 0.005520 MDMin: 68 16:42:34 -3372.151514 0.007168 MDMin: 69 16:42:34 -3372.151530 0.002365 MDMin: 70 16:42:34 -3372.151553 0.002252 MDMin: 71 16:42:34 -3372.151587 0.002267 MDMin: 72 16:42:34 -3372.151626 0.002962 MDMin: 73 16:42:34 -3372.151669 0.004358 MDMin: 74 16:42:34 -3372.151695 0.004310 MDMin: 75 16:42:35 -3372.151705 0.002019 MDMin: 76 16:42:35 -3372.151723 0.003070 MDMin: 77 16:42:35 -3372.151747 0.003186 MDMin: 78 16:42:35 -3372.151775 0.002720 MDMin: 79 16:42:35 -3372.151799 0.004353 MDMin: 80 16:42:35 -3372.151814 0.003085 MDMin: 81 16:42:35 -3372.151825 0.001722 MDMin: 82 16:42:35 -3372.151839 0.001711 MDMin: 83 16:42:35 -3372.151858 0.002715 MDMin: 84 16:42:36 -3372.151875 0.003998 MDMin: 85 16:42:36 -3372.151889 0.003780 MDMin: 86 16:42:36 -3372.151898 0.001598 MDMin: 87 16:42:36 -3372.151908 0.002927 MDMin: 88 16:42:36 -3372.151922 0.001801 MDMin: 89 16:42:36 -3372.151938 0.002616 MDMin: 90 16:42:36 -3372.151950 0.004053 MDMin: 91 16:42:36 -3372.151958 0.002201 MDMin: 92 16:42:36 -3372.151966 0.001558 MDMin: 93 16:42:37 -3372.151975 0.001715 MDMin: 94 16:42:37 -3372.151987 0.002965 MDMin: 95 16:42:37 -3372.151995 0.003401 MDMin: 96 16:42:37 -3372.152002 0.002156 MDMin: 97 16:42:37 -3372.152008 0.001464 MDMin: 98 16:42:37 -3372.152015 0.001596 MDMin: 99 16:42:37 -3372.152025 0.001977 MDMin: 100 16:42:37 -3372.152033 0.002473 MDMin: 101 16:42:38 -3372.152039 0.001746 MDMin: 102 16:42:38 -3372.152045 0.001410 MDMin: 103 16:42:38 -3372.152050 0.001490 MDMin: 104 16:42:38 -3372.152058 0.001306 MDMin: 105 16:42:38 -3372.152064 0.001635 MDMin: 106 16:42:38 -3372.152070 0.001539 MDMin: 107 16:42:38 -3372.152074 0.001358 MDMin: 108 16:42:38 -3372.152078 0.001445 MDMin: 109 16:42:39 -3372.152084 0.001168 MDMin: 110 16:42:39 -3372.152089 0.001845 MDMin: 111 16:42:39 -3372.152094 0.002395 MDMin: 112 16:42:39 -3372.152098 0.001201 MDMin: 113 16:42:39 -3372.152100 0.001415 MDMin: 114 16:42:39 -3372.152105 0.001535 MDMin: 115 16:42:39 -3372.152109 0.001840 MDMin: 116 16:42:39 -3372.152113 0.001842 MDMin: 117 16:42:40 -3372.152116 0.001136 MDMin: 118 16:42:40 -3372.152119 0.001393 MDMin: 119 16:42:40 -3372.152122 0.001484 MDMin: 120 16:42:40 -3372.152126 0.001206 MDMin: 121 16:42:40 -3372.152129 0.001384 MDMin: 122 16:42:40 -3372.152132 0.001261 MDMin: 123 16:42:40 -3372.152134 0.001367 MDMin: 124 16:42:40 -3372.152136 0.001426 MDMin: 125 16:42:40 -3372.152139 0.000950 Optimization terminated successfully. Current function value: 3372.147681 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4409324941466366 Migration Energy: 0.7413864817494868 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.7392131142640892, 1.4441152895284404] [5, 0.7406311112529238, 1.4419255733885166] [6, 0.7413864817494868, 1.4409324941466366] [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: [0.7392131142640892, 0.7406311112529238] Fitting Results: (array([ 0.74211885, -0.18596682]), 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: [0.7406311112529238, 0.7413864817494868] Fitting Results: (array([ 0.74242408, -0.22412092]), 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: [0.7392131142640892, 0.7406311112529238, 0.7413864817494868] Fitting Results: (array([ 0.74225309, -0.19566933]), array([5.04957148e-09]), 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: [1.4441152895284404, 1.4419255733885166] Fitting Results: (array([1.43962817, 0.28717589]), 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: [1.4419255733885166, 1.4409324941466366] Fitting Results: (array([1.43956837, 0.29464988]), 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: [1.4441152895284404, 1.4419255733885166, 1.4409324941466366] Fitting Results: (array([1.43960187, 0.28907651]), array([1.93766217e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.7424240785854251, 0.00017404897403695328] Vacancy Formation Energy: [1.43956837430889, 4.0621776284148484e-05] FIRE Uncertainty: 2.2983177132118726e-05 [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" 0.7424240785854251 "source-unit" "eV" "source-std-uncert-value" 0.00017404897403695328 } "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" 3.889999970793724 "source-unit" "angstrom" } "host-b" { "source-value" 3.889999970793724 "source-unit" "angstrom" } "host-c" { "source-value" 3.889999970793724 "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" [ "Pd" ] } } { "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" 1.43956837430889 "source-unit" "eV" "source-std-uncert-value" 4.0621776284148484e-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" 3.889999970793724 "source-unit" "angstrom" } "host-b" { "source-value" 3.889999970793724 "source-unit" "angstrom" } "host-c" { "source-value" 3.889999970793724 "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" [ "Pd" ] } "reservoir-cohesive-potential-energy" { "source-value" -15.640000000601393 "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" 3.889999970793724 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.889999970793724 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.889999970793724 "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" [ "Pd" ] } } ]