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: Cu EAM_Dynamo_MendelevKramerBecker_2008_Cu__MO_945691923444_005 fcc [3.639087498188019] 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 11:49:49 -834.807303 0.8211 MDMin: 1 11:49:49 -834.868606 0.7055 MDMin: 2 11:49:50 -834.993750 0.4098 MDMin: 3 11:49:50 -835.085862 0.1452 MDMin: 4 11:49:51 -835.126723 0.0695 MDMin: 5 11:49:51 -835.138690 0.0785 MDMin: 6 11:49:52 -835.142412 0.0414 MDMin: 7 11:49:52 -835.145722 0.0371 MDMin: 8 11:49:53 -835.148523 0.0487 MDMin: 9 11:49:53 -835.150683 0.0662 MDMin: 10 11:49:54 -835.151700 0.0421 MDMin: 11 11:49:55 -835.152545 0.0240 MDMin: 12 11:49:56 -835.153608 0.0265 MDMin: 13 11:49:57 -835.154803 0.0384 MDMin: 14 11:49:57 -835.155669 0.0471 MDMin: 15 11:49:58 -835.156138 0.0203 MDMin: 16 11:49:59 -835.156730 0.0168 MDMin: 17 11:50:00 -835.157452 0.0197 MDMin: 18 11:50:00 -835.158206 0.0263 MDMin: 19 11:50:01 -835.158625 0.0263 MDMin: 20 11:50:02 -835.158887 0.0138 MDMin: 21 11:50:03 -835.159273 0.0130 MDMin: 22 11:50:03 -835.159771 0.0125 MDMin: 23 11:50:04 -835.160258 0.0196 MDMin: 24 11:50:04 -835.160459 0.0117 MDMin: 25 11:50:05 -835.160611 0.0107 MDMin: 26 11:50:05 -835.160850 0.0101 MDMin: 27 11:50:06 -835.161169 0.0096 MDMin: 28 11:50:07 -835.161512 0.0126 MDMin: 29 11:50:07 -835.161675 0.0124 MDMin: 30 11:50:08 -835.161724 0.0085 MDMin: 31 11:50:09 -835.161853 0.0079 MDMin: 32 11:50:10 -835.161999 0.0077 MDMin: 33 11:50:11 -835.162139 0.0079 MDMin: 34 11:50:11 -835.162220 0.0071 MDMin: 35 11:50:12 -835.162296 0.0065 MDMin: 36 11:50:12 -835.162382 0.0062 MDMin: 37 11:50:13 -835.162485 0.0061 MDMin: 38 11:50:14 -835.162567 0.0062 MDMin: 39 11:50:14 -835.162612 0.0054 MDMin: 40 11:50:14 -835.162663 0.0051 MDMin: 41 11:50:15 -835.162727 0.0049 MDMin: 42 11:50:15 -835.162794 0.0048 MDMin: 43 11:50:16 -835.162836 0.0046 MDMin: 44 11:50:17 -835.162861 0.0041 MDMin: 45 11:50:17 -835.162895 0.0039 MDMin: 46 11:50:18 -835.162943 0.0037 MDMin: 47 11:50:19 -835.162990 0.0038 MDMin: 48 11:50:19 -835.163017 0.0035 MDMin: 49 11:50:20 -835.163028 0.0031 MDMin: 50 11:50:21 -835.163049 0.0029 MDMin: 51 11:50:22 -835.163079 0.0027 MDMin: 52 11:50:22 -835.163113 0.0028 MDMin: 53 11:50:23 -835.163141 0.0038 MDMin: 54 11:50:24 -835.163148 0.0023 MDMin: 55 11:50:24 -835.163162 0.0021 MDMin: 56 11:50:25 -835.163175 0.0022 MDMin: 57 11:50:26 -835.163188 0.0020 MDMin: 58 11:50:27 -835.163193 0.0018 MDMin: 59 11:50:27 -835.163202 0.0019 MDMin: 60 11:50:28 -835.163210 0.0020 MDMin: 61 11:50:29 -835.163222 0.0020 MDMin: 62 11:50:30 -835.163227 0.0017 MDMin: 63 11:50:31 -835.163231 0.0014 MDMin: 64 11:50:31 -835.163236 0.0019 MDMin: 65 11:50:32 -835.163243 0.0019 MDMin: 66 11:50:33 -835.163252 0.0021 MDMin: 67 11:50:34 -835.163256 0.0017 MDMin: 68 11:50:34 -835.163258 0.0014 MDMin: 69 11:50:35 -835.163262 0.0018 MDMin: 70 11:50:36 -835.163266 0.0018 MDMin: 71 11:50:37 -835.163272 0.0013 MDMin: 72 11:50:37 -835.163274 0.0019 MDMin: 73 11:50:38 -835.163275 0.0016 MDMin: 74 11:50:39 -835.163277 0.0015 MDMin: 75 11:50:40 -835.163281 0.0018 MDMin: 76 11:50:40 -835.163283 0.0018 MDMin: 77 11:50:41 -835.163287 0.0009 Optimization terminated successfully. Current function value: 835.158669 Iterations: 15 Function evaluations: 30 Formation Energy: 1.0492111365060737 Migration Energy: 0.9867536617726955 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:50:43 -1635.887630 0.8217 MDMin: 1 11:50:43 -1635.949012 0.7060 MDMin: 2 11:50:44 -1636.074313 0.4101 MDMin: 3 11:50:45 -1636.166504 0.1452 MDMin: 4 11:50:46 -1636.207381 0.0698 MDMin: 5 11:50:46 -1636.219281 0.0789 MDMin: 6 11:50:47 -1636.222819 0.0423 MDMin: 7 11:50:47 -1636.225947 0.0371 MDMin: 8 11:50:48 -1636.228446 0.0444 MDMin: 9 11:50:49 -1636.230360 0.0568 MDMin: 10 11:50:50 -1636.231284 0.0396 MDMin: 11 11:50:51 -1636.232023 0.0222 MDMin: 12 11:50:52 -1636.232950 0.0216 MDMin: 13 11:50:53 -1636.234034 0.0312 MDMin: 14 11:50:54 -1636.234864 0.0445 MDMin: 15 11:50:55 -1636.235307 0.0197 MDMin: 16 11:50:56 -1636.235813 0.0155 MDMin: 17 11:50:57 -1636.236445 0.0177 MDMin: 18 11:50:58 -1636.237116 0.0220 MDMin: 19 11:50:59 -1636.237598 0.0262 MDMin: 20 11:50:59 -1636.237879 0.0126 MDMin: 21 11:51:00 -1636.238258 0.0121 MDMin: 22 11:51:01 -1636.238757 0.0128 MDMin: 23 11:51:02 -1636.239233 0.0196 MDMin: 24 11:51:03 -1636.239506 0.0145 MDMin: 25 11:51:03 -1636.239691 0.0101 MDMin: 26 11:51:04 -1636.239966 0.0095 MDMin: 27 11:51:05 -1636.240333 0.0095 MDMin: 28 11:51:06 -1636.240715 0.0141 MDMin: 29 11:51:07 -1636.240902 0.0100 MDMin: 30 11:51:08 -1636.241007 0.0080 MDMin: 31 11:51:10 -1636.241197 0.0076 MDMin: 32 11:51:10 -1636.241467 0.0072 MDMin: 33 11:51:11 -1636.241804 0.0068 MDMin: 34 11:51:11 -1636.242155 0.0075 MDMin: 35 11:51:12 -1636.242355 0.0218 MDMin: 36 11:51:13 -1636.242384 0.0087 MDMin: 37 11:51:14 -1636.242478 0.0065 MDMin: 38 11:51:15 -1636.242532 0.0055 MDMin: 39 11:51:16 -1636.242630 0.0052 MDMin: 40 11:51:17 -1636.242770 0.0050 MDMin: 41 11:51:17 -1636.242943 0.0047 MDMin: 42 11:51:18 -1636.243126 0.0079 MDMin: 43 11:51:18 -1636.243243 0.0183 MDMin: 44 11:51:19 -1636.243257 0.0098 MDMin: 45 11:51:20 -1636.243304 0.0084 MDMin: 46 11:51:21 -1636.243328 0.0039 MDMin: 47 11:51:22 -1636.243377 0.0038 MDMin: 48 11:51:22 -1636.243444 0.0039 MDMin: 49 11:51:23 -1636.243519 0.0074 MDMin: 50 11:51:24 -1636.243567 0.0087 MDMin: 51 11:51:25 -1636.243586 0.0032 MDMin: 52 11:51:26 -1636.243620 0.0031 MDMin: 53 11:51:27 -1636.243670 0.0035 MDMin: 54 11:51:27 -1636.243721 0.0064 MDMin: 55 11:51:28 -1636.243755 0.0066 MDMin: 56 11:51:28 -1636.243767 0.0027 MDMin: 57 11:51:29 -1636.243792 0.0026 MDMin: 58 11:51:30 -1636.243825 0.0025 MDMin: 59 11:51:31 -1636.243865 0.0045 MDMin: 60 11:51:31 -1636.243892 0.0062 MDMin: 61 11:51:32 -1636.243901 0.0022 MDMin: 62 11:51:33 -1636.243918 0.0021 MDMin: 63 11:51:34 -1636.243940 0.0023 MDMin: 64 11:51:34 -1636.243964 0.0037 MDMin: 65 11:51:35 -1636.243978 0.0031 MDMin: 66 11:51:36 -1636.243986 0.0018 MDMin: 67 11:51:37 -1636.243997 0.0018 MDMin: 68 11:51:38 -1636.244014 0.0020 MDMin: 69 11:51:39 -1636.244032 0.0022 MDMin: 70 11:51:40 -1636.244047 0.0034 MDMin: 71 11:51:41 -1636.244052 0.0019 MDMin: 72 11:51:41 -1636.244060 0.0016 MDMin: 73 11:51:43 -1636.244071 0.0019 MDMin: 74 11:51:44 -1636.244082 0.0026 MDMin: 75 11:51:45 -1636.244090 0.0028 MDMin: 76 11:51:45 -1636.244093 0.0012 MDMin: 77 11:51:46 -1636.244098 0.0018 MDMin: 78 11:51:47 -1636.244106 0.0017 MDMin: 79 11:51:48 -1636.244114 0.0021 MDMin: 80 11:51:49 -1636.244118 0.0019 MDMin: 81 11:51:49 -1636.244121 0.0012 MDMin: 82 11:51:50 -1636.244124 0.0017 MDMin: 83 11:51:51 -1636.244130 0.0017 MDMin: 84 11:51:51 -1636.244137 0.0020 MDMin: 85 11:51:52 -1636.244143 0.0021 MDMin: 86 11:51:53 -1636.244147 0.0013 MDMin: 87 11:51:54 -1636.244149 0.0011 MDMin: 88 11:51:55 -1636.244152 0.0017 MDMin: 89 11:51:55 -1636.244156 0.0016 MDMin: 90 11:51:56 -1636.244160 0.0019 MDMin: 91 11:51:57 -1636.244163 0.0016 MDMin: 92 11:51:57 -1636.244165 0.0012 MDMin: 93 11:51:58 -1636.244167 0.0016 MDMin: 94 11:51:59 -1636.244169 0.0015 MDMin: 95 11:52:00 -1636.244171 0.0016 MDMin: 96 11:52:01 -1636.244173 0.0013 MDMin: 97 11:52:01 -1636.244174 0.0010 Optimization terminated successfully. Current function value: 1636.239558 Iterations: 15 Function evaluations: 30 Formation Energy: 1.0486701842635284 Migration Energy: 0.986760045638448 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:52:04 -2830.941950 0.8207 MDMin: 1 11:52:05 -2831.003308 0.7053 MDMin: 2 11:52:06 -2831.128600 0.4099 MDMin: 3 11:52:08 -2831.220850 0.1454 MDMin: 4 11:52:09 -2831.261766 0.0697 MDMin: 5 11:52:10 -2831.273688 0.0791 MDMin: 6 11:52:12 -2831.277223 0.0425 MDMin: 7 11:52:13 -2831.280351 0.0371 MDMin: 8 11:52:14 -2831.282830 0.0443 MDMin: 9 11:52:16 -2831.284700 0.0558 MDMin: 10 11:52:17 -2831.285580 0.0374 MDMin: 11 11:52:18 -2831.286294 0.0214 MDMin: 12 11:52:19 -2831.287180 0.0205 MDMin: 13 11:52:20 -2831.288201 0.0291 MDMin: 14 11:52:21 -2831.288969 0.0406 MDMin: 15 11:52:22 -2831.289382 0.0190 MDMin: 16 11:52:23 -2831.289850 0.0151 MDMin: 17 11:52:24 -2831.290421 0.0171 MDMin: 18 11:52:25 -2831.291009 0.0206 MDMin: 19 11:52:26 -2831.291420 0.0217 MDMin: 20 11:52:28 -2831.291684 0.0121 MDMin: 21 11:52:29 -2831.292035 0.0117 MDMin: 22 11:52:30 -2831.292489 0.0123 MDMin: 23 11:52:31 -2831.292912 0.0180 MDMin: 24 11:52:31 -2831.293164 0.0135 MDMin: 25 11:52:33 -2831.293350 0.0096 MDMin: 26 11:52:34 -2831.293607 0.0089 MDMin: 27 11:52:35 -2831.293942 0.0090 MDMin: 28 11:52:36 -2831.294272 0.0132 MDMin: 29 11:52:37 -2831.294436 0.0091 MDMin: 30 11:52:38 -2831.294565 0.0074 MDMin: 31 11:52:40 -2831.294753 0.0072 MDMin: 32 11:52:41 -2831.295007 0.0069 MDMin: 33 11:52:42 -2831.295272 0.0092 MDMin: 34 11:52:43 -2831.295411 0.0078 MDMin: 35 11:52:44 -2831.295488 0.0060 MDMin: 36 11:52:45 -2831.295622 0.0057 MDMin: 37 11:52:46 -2831.295824 0.0055 MDMin: 38 11:52:47 -2831.296066 0.0053 MDMin: 39 11:52:48 -2831.296329 0.0083 MDMin: 40 11:52:49 -2831.296441 0.0084 MDMin: 41 11:52:50 -2831.296465 0.0052 MDMin: 42 11:52:51 -2831.296540 0.0047 MDMin: 43 11:52:52 -2831.296623 0.0045 MDMin: 44 11:52:52 -2831.296717 0.0044 MDMin: 45 11:52:53 -2831.296816 0.0045 MDMin: 46 11:52:54 -2831.296893 0.0043 MDMin: 47 11:52:56 -2831.296952 0.0041 MDMin: 48 11:52:57 -2831.297021 0.0039 MDMin: 49 11:52:59 -2831.297102 0.0039 MDMin: 50 11:53:00 -2831.297181 0.0040 MDMin: 51 11:53:01 -2831.297238 0.0038 MDMin: 52 11:53:02 -2831.297285 0.0035 MDMin: 53 11:53:02 -2831.297343 0.0034 MDMin: 54 11:53:03 -2831.297411 0.0034 MDMin: 55 11:53:04 -2831.297475 0.0036 MDMin: 56 11:53:04 -2831.297518 0.0032 MDMin: 57 11:53:05 -2831.297557 0.0030 MDMin: 58 11:53:06 -2831.297604 0.0029 MDMin: 59 11:53:07 -2831.297660 0.0035 MDMin: 60 11:53:08 -2831.297707 0.0054 MDMin: 61 11:53:09 -2831.297739 0.0034 MDMin: 62 11:53:09 -2831.297768 0.0027 MDMin: 63 11:53:10 -2831.297805 0.0028 MDMin: 64 11:53:11 -2831.297846 0.0040 MDMin: 65 11:53:12 -2831.297877 0.0037 MDMin: 66 11:53:12 -2831.297899 0.0024 MDMin: 67 11:53:13 -2831.297925 0.0023 MDMin: 68 11:53:14 -2831.297959 0.0023 MDMin: 69 11:53:15 -2831.297991 0.0029 MDMin: 70 11:53:15 -2831.298015 0.0024 MDMin: 71 11:53:16 -2831.298032 0.0021 MDMin: 72 11:53:16 -2831.298055 0.0021 MDMin: 73 11:53:17 -2831.298084 0.0021 MDMin: 74 11:53:18 -2831.298110 0.0022 MDMin: 75 11:53:18 -2831.298128 0.0020 MDMin: 76 11:53:20 -2831.298143 0.0019 MDMin: 77 11:53:21 -2831.298162 0.0019 MDMin: 78 11:53:21 -2831.298186 0.0019 MDMin: 79 11:53:22 -2831.298206 0.0019 MDMin: 80 11:53:23 -2831.298220 0.0017 MDMin: 81 11:53:24 -2831.298233 0.0018 MDMin: 82 11:53:25 -2831.298249 0.0016 MDMin: 83 11:53:25 -2831.298269 0.0018 MDMin: 84 11:53:26 -2831.298284 0.0016 MDMin: 85 11:53:27 -2831.298294 0.0015 MDMin: 86 11:53:27 -2831.298305 0.0018 MDMin: 87 11:53:28 -2831.298319 0.0016 MDMin: 88 11:53:28 -2831.298335 0.0018 MDMin: 89 11:53:29 -2831.298346 0.0015 MDMin: 90 11:53:30 -2831.298354 0.0013 MDMin: 91 11:53:31 -2831.298363 0.0017 MDMin: 92 11:53:32 -2831.298375 0.0016 MDMin: 93 11:53:32 -2831.298388 0.0018 MDMin: 94 11:53:33 -2831.298396 0.0015 MDMin: 95 11:53:34 -2831.298402 0.0012 MDMin: 96 11:53:34 -2831.298410 0.0017 MDMin: 97 11:53:35 -2831.298420 0.0016 MDMin: 98 11:53:36 -2831.298431 0.0018 MDMin: 99 11:53:37 -2831.298437 0.0014 MDMin: 100 11:53:38 -2831.298442 0.0011 MDMin: 101 11:53:39 -2831.298447 0.0017 MDMin: 102 11:53:39 -2831.298456 0.0016 MDMin: 103 11:53:40 -2831.298465 0.0018 MDMin: 104 11:53:41 -2831.298470 0.0014 MDMin: 105 11:53:42 -2831.298474 0.0011 MDMin: 106 11:53:42 -2831.298478 0.0017 MDMin: 107 11:53:43 -2831.298485 0.0016 MDMin: 108 11:53:44 -2831.298492 0.0018 MDMin: 109 11:53:45 -2831.298497 0.0015 MDMin: 110 11:53:46 -2831.298500 0.0012 MDMin: 111 11:53:47 -2831.298503 0.0016 MDMin: 112 11:53:48 -2831.298509 0.0016 MDMin: 113 11:53:49 -2831.298515 0.0019 MDMin: 114 11:53:50 -2831.298521 0.0018 MDMin: 115 11:53:51 -2831.298523 0.0013 MDMin: 116 11:53:52 -2831.298526 0.0015 MDMin: 117 11:53:53 -2831.298529 0.0015 MDMin: 118 11:53:54 -2831.298533 0.0016 MDMin: 119 11:53:54 -2831.298536 0.0015 MDMin: 120 11:53:55 -2831.298538 0.0010 MDMin: 121 11:53:56 -2831.298540 0.0015 MDMin: 122 11:53:56 -2831.298542 0.0014 MDMin: 123 11:53:57 -2831.298545 0.0016 MDMin: 124 11:53:57 -2831.298547 0.0014 MDMin: 125 11:53:58 -2831.298550 0.0009 Optimization terminated successfully. Current function value: 2831.293936 Iterations: 15 Function evaluations: 30 Formation Energy: 1.0483972861311486 Migration Energy: 0.9869549865370573 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.9867536617726955, 1.0492111365060737] [5, 0.986760045638448, 1.0486701842635284] [6, 0.9869549865370573, 1.0483972861311486] [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: [0.9867536617726955, 0.986760045638448] Fitting Results: (array([ 9.86766743e-01, -8.37228295e-04]), 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: [0.986760045638448, 0.9869549865370573] Fitting Results: (array([ 0.98722276, -0.05783961]), 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: [0.9867536617726955, 0.986760045638448, 0.9869549865370573] Fitting Results: (array([ 0.98696731, -0.01533282]), array([1.1270887e-08]), 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: [1.0492111365060737, 1.0486701842635284] Fitting Results: (array([1.04810263, 0.07094456]), 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: [1.0486701842635284, 1.0483972861311486] Fitting Results: (array([1.04802243, 0.08096978]), 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: [1.0492111365060737, 1.0486701842635284, 1.0483972861311486] Fitting Results: (array([1.04806735, 0.07349395]), array([3.48626089e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.9872227624966855, 0.0002554568386089473] Vacancy Formation Energy: [1.0480224260591984, 4.492813868428591e-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" 0.9872227624966855 "source-unit" "eV" "source-std-uncert-value" 0.0002554568386089473 } "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" 3.639087498188019 "source-unit" "angstrom" } "host-b" { "source-value" 3.639087498188019 "source-unit" "angstrom" } "host-c" { "source-value" 3.639087498188019 "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" [ "Cu" ] } } { "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" 1.0480224260591984 "source-unit" "eV" "source-std-uncert-value" 4.492813868428591e-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" 3.639087498188019 "source-unit" "angstrom" } "host-b" { "source-value" 3.639087498188019 "source-unit" "angstrom" } "host-c" { "source-value" 3.639087498188019 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" -13.132464836617284 "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" 3.639087498188019 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.639087498188019 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.639087498188019 "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" [ "Cu" ] } } ]