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_Mendelev_2019_CuZr__MO_945018740343_000 fcc [3.640646010637284] 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 11:49:29 -833.104841 0.8227 MDMin: 1 11:49:29 -833.166275 0.7067 MDMin: 2 11:49:29 -833.291657 0.4104 MDMin: 3 11:49:29 -833.384053 0.1458 MDMin: 4 11:49:30 -833.425281 0.0700 MDMin: 5 11:49:30 -833.437521 0.0789 MDMin: 6 11:49:30 -833.441346 0.0408 MDMin: 7 11:49:31 -833.444714 0.0375 MDMin: 8 11:49:31 -833.447587 0.0508 MDMin: 9 11:49:31 -833.449742 0.0686 MDMin: 10 11:49:31 -833.450731 0.0377 MDMin: 11 11:49:32 -833.451646 0.0246 MDMin: 12 11:49:32 -833.452775 0.0274 MDMin: 13 11:49:32 -833.453991 0.0387 MDMin: 14 11:49:33 -833.454819 0.0440 MDMin: 15 11:49:33 -833.455299 0.0198 MDMin: 16 11:49:33 -833.455929 0.0174 MDMin: 17 11:49:33 -833.456702 0.0223 MDMin: 18 11:49:34 -833.457484 0.0301 MDMin: 19 11:49:34 -833.457897 0.0269 MDMin: 20 11:49:34 -833.458183 0.0145 MDMin: 21 11:49:34 -833.458597 0.0133 MDMin: 22 11:49:35 -833.459123 0.0140 MDMin: 23 11:49:35 -833.459626 0.0240 MDMin: 24 11:49:35 -833.459831 0.0126 MDMin: 25 11:49:35 -833.460009 0.0109 MDMin: 26 11:49:35 -833.460268 0.0106 MDMin: 27 11:49:36 -833.460601 0.0099 MDMin: 28 11:49:36 -833.460920 0.0142 MDMin: 29 11:49:36 -833.461045 0.0091 MDMin: 30 11:49:36 -833.461147 0.0086 MDMin: 31 11:49:36 -833.461300 0.0080 MDMin: 32 11:49:37 -833.461511 0.0079 MDMin: 33 11:49:37 -833.461712 0.0104 MDMin: 34 11:49:37 -833.461809 0.0079 MDMin: 35 11:49:37 -833.461850 0.0067 MDMin: 36 11:49:38 -833.461936 0.0061 MDMin: 37 11:49:38 -833.462050 0.0060 MDMin: 38 11:49:38 -833.462177 0.0064 MDMin: 39 11:49:38 -833.462245 0.0070 MDMin: 40 11:49:38 -833.462267 0.0052 MDMin: 41 11:49:39 -833.462317 0.0047 MDMin: 42 11:49:39 -833.462380 0.0047 MDMin: 43 11:49:39 -833.462438 0.0049 MDMin: 44 11:49:39 -833.462469 0.0043 MDMin: 45 11:49:39 -833.462495 0.0038 MDMin: 46 11:49:40 -833.462529 0.0038 MDMin: 47 11:49:40 -833.462571 0.0035 MDMin: 48 11:49:40 -833.462606 0.0041 MDMin: 49 11:49:40 -833.462624 0.0031 MDMin: 50 11:49:40 -833.462641 0.0031 MDMin: 51 11:49:41 -833.462666 0.0028 MDMin: 52 11:49:41 -833.462692 0.0029 MDMin: 53 11:49:41 -833.462713 0.0031 MDMin: 54 11:49:41 -833.462721 0.0024 MDMin: 55 11:49:42 -833.462734 0.0022 MDMin: 56 11:49:42 -833.462753 0.0023 MDMin: 57 11:49:42 -833.462773 0.0025 MDMin: 58 11:49:42 -833.462790 0.0035 MDMin: 59 11:49:43 -833.462794 0.0018 MDMin: 60 11:49:43 -833.462802 0.0021 MDMin: 61 11:49:43 -833.462812 0.0020 MDMin: 62 11:49:43 -833.462822 0.0020 MDMin: 63 11:49:44 -833.462826 0.0016 MDMin: 64 11:49:45 -833.462832 0.0018 MDMin: 65 11:49:45 -833.462837 0.0018 MDMin: 66 11:49:46 -833.462845 0.0019 MDMin: 67 11:49:46 -833.462849 0.0018 MDMin: 68 11:49:46 -833.462854 0.0013 MDMin: 69 11:49:47 -833.462858 0.0018 MDMin: 70 11:49:47 -833.462860 0.0016 MDMin: 71 11:49:48 -833.462865 0.0013 MDMin: 72 11:49:48 -833.462867 0.0018 MDMin: 73 11:49:49 -833.462870 0.0012 MDMin: 74 11:49:49 -833.462872 0.0017 MDMin: 75 11:49:50 -833.462875 0.0015 MDMin: 76 11:49:50 -833.462878 0.0017 MDMin: 77 11:49:51 -833.462880 0.0014 MDMin: 78 11:49:52 -833.462882 0.0011 MDMin: 79 11:49:54 -833.462884 0.0017 MDMin: 80 11:49:55 -833.462886 0.0015 MDMin: 81 11:49:57 -833.462888 0.0009 Optimization terminated successfully. Current function value: 833.458261 Iterations: 15 Function evaluations: 30 Formation Energy: 1.0461039595884358 Migration Energy: 0.9845509121212217 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:50:06 -1632.552669 0.8231 MDMin: 1 11:50:07 -1632.614203 0.7072 MDMin: 2 11:50:09 -1632.739821 0.4109 MDMin: 3 11:50:11 -1632.832410 0.1461 MDMin: 4 11:50:12 -1632.873725 0.0701 MDMin: 5 11:50:13 -1632.885926 0.0795 MDMin: 6 11:50:15 -1632.889567 0.0419 MDMin: 7 11:50:17 -1632.892751 0.0375 MDMin: 8 11:50:18 -1632.895309 0.0464 MDMin: 9 11:50:20 -1632.897207 0.0592 MDMin: 10 11:50:22 -1632.898100 0.0359 MDMin: 11 11:50:23 -1632.898898 0.0228 MDMin: 12 11:50:25 -1632.899876 0.0221 MDMin: 13 11:50:27 -1632.900974 0.0316 MDMin: 14 11:50:28 -1632.901770 0.0422 MDMin: 15 11:50:29 -1632.902221 0.0196 MDMin: 16 11:50:30 -1632.902768 0.0159 MDMin: 17 11:50:32 -1632.903438 0.0204 MDMin: 18 11:50:33 -1632.904127 0.0254 MDMin: 19 11:50:33 -1632.904589 0.0267 MDMin: 20 11:50:35 -1632.904886 0.0131 MDMin: 21 11:50:36 -1632.905295 0.0124 MDMin: 22 11:50:38 -1632.905821 0.0151 MDMin: 23 11:50:40 -1632.906311 0.0231 MDMin: 24 11:50:42 -1632.906583 0.0154 MDMin: 25 11:50:43 -1632.906791 0.0103 MDMin: 26 11:50:45 -1632.907084 0.0100 MDMin: 27 11:50:47 -1632.907465 0.0096 MDMin: 28 11:50:47 -1632.907831 0.0151 MDMin: 29 11:50:49 -1632.908005 0.0091 MDMin: 30 11:50:51 -1632.908149 0.0085 MDMin: 31 11:50:53 -1632.908357 0.0080 MDMin: 32 11:50:55 -1632.908641 0.0081 MDMin: 33 11:50:57 -1632.908904 0.0125 MDMin: 34 11:50:57 -1632.909038 0.0080 MDMin: 35 11:50:58 -1632.909132 0.0068 MDMin: 36 11:51:00 -1632.909278 0.0067 MDMin: 37 11:51:01 -1632.909479 0.0063 MDMin: 38 11:51:03 -1632.909703 0.0071 MDMin: 39 11:51:05 -1632.909832 0.0105 MDMin: 40 11:51:06 -1632.909873 0.0057 MDMin: 41 11:51:07 -1632.909971 0.0056 MDMin: 42 11:51:09 -1632.910096 0.0053 MDMin: 43 11:51:10 -1632.910217 0.0059 MDMin: 44 11:51:12 -1632.910285 0.0050 MDMin: 45 11:51:13 -1632.910338 0.0049 MDMin: 46 11:51:14 -1632.910412 0.0046 MDMin: 47 11:51:17 -1632.910508 0.0047 MDMin: 48 11:51:19 -1632.910599 0.0054 MDMin: 49 11:51:21 -1632.910647 0.0044 MDMin: 50 11:51:23 -1632.910683 0.0040 MDMin: 51 11:51:24 -1632.910739 0.0040 MDMin: 52 11:51:26 -1632.910808 0.0037 MDMin: 53 11:51:26 -1632.910877 0.0043 MDMin: 54 11:51:28 -1632.910910 0.0035 MDMin: 55 11:51:30 -1632.910936 0.0034 MDMin: 56 11:51:31 -1632.910975 0.0032 MDMin: 57 11:51:33 -1632.911027 0.0033 MDMin: 58 11:51:35 -1632.911078 0.0035 MDMin: 59 11:51:36 -1632.911105 0.0031 MDMin: 60 11:51:38 -1632.911121 0.0028 MDMin: 61 11:51:39 -1632.911147 0.0028 MDMin: 62 11:51:40 -1632.911186 0.0026 MDMin: 63 11:51:42 -1632.911228 0.0026 MDMin: 64 11:51:44 -1632.911263 0.0034 MDMin: 65 11:51:46 -1632.911270 0.0023 MDMin: 66 11:51:48 -1632.911289 0.0023 MDMin: 67 11:51:50 -1632.911312 0.0022 MDMin: 68 11:51:51 -1632.911333 0.0023 MDMin: 69 11:51:53 -1632.911344 0.0021 MDMin: 70 11:51:54 -1632.911357 0.0020 MDMin: 71 11:51:56 -1632.911371 0.0019 MDMin: 72 11:51:57 -1632.911390 0.0020 MDMin: 73 11:51:59 -1632.911402 0.0019 MDMin: 74 11:52:00 -1632.911411 0.0018 MDMin: 75 11:52:02 -1632.911421 0.0019 MDMin: 76 11:52:04 -1632.911433 0.0018 MDMin: 77 11:52:06 -1632.911447 0.0019 MDMin: 78 11:52:07 -1632.911455 0.0016 MDMin: 79 11:52:08 -1632.911462 0.0014 MDMin: 80 11:52:08 -1632.911469 0.0018 MDMin: 81 11:52:11 -1632.911478 0.0017 MDMin: 82 11:52:12 -1632.911489 0.0019 MDMin: 83 11:52:15 -1632.911495 0.0015 MDMin: 84 11:52:17 -1632.911500 0.0012 MDMin: 85 11:52:18 -1632.911505 0.0018 MDMin: 86 11:52:19 -1632.911512 0.0017 MDMin: 87 11:52:20 -1632.911521 0.0019 MDMin: 88 11:52:21 -1632.911526 0.0015 MDMin: 89 11:52:22 -1632.911529 0.0012 MDMin: 90 11:52:24 -1632.911533 0.0017 MDMin: 91 11:52:26 -1632.911538 0.0017 MDMin: 92 11:52:27 -1632.911546 0.0020 MDMin: 93 11:52:27 -1632.911550 0.0020 MDMin: 94 11:52:28 -1632.911554 0.0013 MDMin: 95 11:52:29 -1632.911556 0.0010 Optimization terminated successfully. Current function value: 1632.906932 Iterations: 15 Function evaluations: 30 Formation Energy: 1.0455368145453576 Migration Energy: 0.9846645552286191 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:52:34 -2825.172509 0.8223 MDMin: 1 11:52:35 -2825.234002 0.7065 MDMin: 2 11:52:36 -2825.359540 0.4105 MDMin: 3 11:52:38 -2825.452079 0.1460 MDMin: 4 11:52:39 -2825.493360 0.0702 MDMin: 5 11:52:41 -2825.505547 0.0795 MDMin: 6 11:52:42 -2825.509175 0.0420 MDMin: 7 11:52:44 -2825.512351 0.0374 MDMin: 8 11:52:46 -2825.514881 0.0462 MDMin: 9 11:52:47 -2825.516735 0.0578 MDMin: 10 11:52:49 -2825.517586 0.0339 MDMin: 11 11:52:50 -2825.518353 0.0219 MDMin: 12 11:52:52 -2825.519285 0.0216 MDMin: 13 11:52:53 -2825.520315 0.0293 MDMin: 14 11:52:55 -2825.521049 0.0383 MDMin: 15 11:52:57 -2825.521471 0.0192 MDMin: 16 11:52:58 -2825.521975 0.0155 MDMin: 17 11:53:00 -2825.522574 0.0198 MDMin: 18 11:53:02 -2825.523171 0.0228 MDMin: 19 11:53:05 -2825.523565 0.0219 MDMin: 20 11:53:06 -2825.523847 0.0125 MDMin: 21 11:53:07 -2825.524224 0.0119 MDMin: 22 11:53:09 -2825.524693 0.0145 MDMin: 23 11:53:11 -2825.525113 0.0205 MDMin: 24 11:53:13 -2825.525357 0.0133 MDMin: 25 11:53:14 -2825.525569 0.0098 MDMin: 26 11:53:16 -2825.525846 0.0093 MDMin: 27 11:53:17 -2825.526195 0.0110 MDMin: 28 11:53:18 -2825.526483 0.0152 MDMin: 29 11:53:19 -2825.526643 0.0083 MDMin: 30 11:53:20 -2825.526814 0.0078 MDMin: 31 11:53:22 -2825.527031 0.0075 MDMin: 32 11:53:22 -2825.527295 0.0084 MDMin: 33 11:53:24 -2825.527485 0.0105 MDMin: 34 11:53:25 -2825.527595 0.0068 MDMin: 35 11:53:27 -2825.527740 0.0063 MDMin: 36 11:53:28 -2825.527928 0.0063 MDMin: 37 11:53:29 -2825.528141 0.0079 MDMin: 38 11:53:30 -2825.528273 0.0071 MDMin: 39 11:53:31 -2825.528347 0.0054 MDMin: 40 11:53:32 -2825.528465 0.0053 MDMin: 41 11:53:33 -2825.528629 0.0050 MDMin: 42 11:53:35 -2825.528825 0.0055 MDMin: 43 11:53:36 -2825.528964 0.0108 MDMin: 44 11:53:38 -2825.529005 0.0045 MDMin: 45 11:53:39 -2825.529099 0.0044 MDMin: 46 11:53:40 -2825.529222 0.0043 MDMin: 47 11:53:41 -2825.529354 0.0052 MDMin: 48 11:53:42 -2825.529427 0.0051 MDMin: 49 11:53:43 -2825.529466 0.0039 MDMin: 50 11:53:45 -2825.529535 0.0037 MDMin: 51 11:53:46 -2825.529636 0.0036 MDMin: 52 11:53:48 -2825.529760 0.0034 MDMin: 53 11:53:50 -2825.529890 0.0048 MDMin: 54 11:53:51 -2825.529945 0.0050 MDMin: 55 11:53:52 -2825.529958 0.0032 MDMin: 56 11:53:54 -2825.529998 0.0032 MDMin: 57 11:53:55 -2825.530050 0.0030 MDMin: 58 11:53:57 -2825.530106 0.0031 MDMin: 59 11:53:58 -2825.530155 0.0036 MDMin: 60 11:53:59 -2825.530187 0.0029 MDMin: 61 11:54:00 -2825.530222 0.0027 MDMin: 62 11:54:02 -2825.530263 0.0027 MDMin: 63 11:54:03 -2825.530310 0.0033 MDMin: 64 11:54:04 -2825.530343 0.0032 MDMin: 65 11:54:05 -2825.530368 0.0024 MDMin: 66 11:54:07 -2825.530396 0.0025 MDMin: 67 11:54:07 -2825.530434 0.0023 MDMin: 68 11:54:09 -2825.530470 0.0031 MDMin: 69 11:54:09 -2825.530495 0.0026 MDMin: 70 11:54:10 -2825.530514 0.0022 MDMin: 71 11:54:11 -2825.530538 0.0021 MDMin: 72 11:54:12 -2825.530571 0.0022 MDMin: 73 11:54:13 -2825.530599 0.0027 MDMin: 74 11:54:14 -2825.530618 0.0021 MDMin: 75 11:54:15 -2825.530634 0.0020 MDMin: 76 11:54:16 -2825.530655 0.0020 MDMin: 77 11:54:17 -2825.530681 0.0019 MDMin: 78 11:54:18 -2825.530703 0.0020 MDMin: 79 11:54:19 -2825.530717 0.0018 MDMin: 80 11:54:20 -2825.530731 0.0018 MDMin: 81 11:54:20 -2825.530749 0.0017 MDMin: 82 11:54:21 -2825.530771 0.0019 MDMin: 83 11:54:22 -2825.530787 0.0017 MDMin: 84 11:54:22 -2825.530798 0.0016 MDMin: 85 11:54:23 -2825.530810 0.0018 MDMin: 86 11:54:24 -2825.530826 0.0017 MDMin: 87 11:54:25 -2825.530843 0.0018 MDMin: 88 11:54:25 -2825.530855 0.0015 MDMin: 89 11:54:26 -2825.530863 0.0014 MDMin: 90 11:54:26 -2825.530873 0.0018 MDMin: 91 11:54:27 -2825.530887 0.0017 MDMin: 92 11:54:28 -2825.530902 0.0018 MDMin: 93 11:54:28 -2825.530911 0.0015 MDMin: 94 11:54:29 -2825.530917 0.0013 MDMin: 95 11:54:29 -2825.530925 0.0017 MDMin: 96 11:54:30 -2825.530937 0.0017 MDMin: 97 11:54:30 -2825.530950 0.0019 MDMin: 98 11:54:31 -2825.530957 0.0015 MDMin: 99 11:54:31 -2825.530962 0.0012 MDMin: 100 11:54:32 -2825.530968 0.0017 MDMin: 101 11:54:33 -2825.530978 0.0017 MDMin: 102 11:54:33 -2825.530989 0.0020 MDMin: 103 11:54:34 -2825.530998 0.0018 MDMin: 104 11:54:34 -2825.531002 0.0014 MDMin: 105 11:54:35 -2825.531007 0.0016 MDMin: 106 11:54:35 -2825.531013 0.0017 MDMin: 107 11:54:36 -2825.531023 0.0020 MDMin: 108 11:54:36 -2825.531031 0.0021 MDMin: 109 11:54:37 -2825.531036 0.0013 MDMin: 110 11:54:37 -2825.531038 0.0011 MDMin: 111 11:54:37 -2825.531042 0.0017 MDMin: 112 11:54:38 -2825.531047 0.0016 MDMin: 113 11:54:38 -2825.531053 0.0020 MDMin: 114 11:54:39 -2825.531059 0.0020 MDMin: 115 11:54:39 -2825.531063 0.0018 MDMin: 116 11:54:39 -2825.531065 0.0015 MDMin: 117 11:54:40 -2825.531067 0.0014 MDMin: 118 11:54:40 -2825.531071 0.0016 MDMin: 119 11:54:41 -2825.531074 0.0016 MDMin: 120 11:54:41 -2825.531078 0.0015 MDMin: 121 11:54:41 -2825.531079 0.0016 MDMin: 122 11:54:42 -2825.531081 0.0013 MDMin: 123 11:54:42 -2825.531083 0.0016 MDMin: 124 11:54:43 -2825.531086 0.0015 MDMin: 125 11:54:43 -2825.531088 0.0010 Optimization terminated successfully. Current function value: 2825.526466 Iterations: 15 Function evaluations: 30 Formation Energy: 1.0452622977722967 Migration Energy: 0.984877323607634 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.9845509121212217, 1.0461039595884358] [5, 0.9846645552286191, 1.0455368145453576] [6, 0.984877323607634, 1.0452622977722967] [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: [0.9845509121212217, 0.9846645552286191] Fitting Results: (array([ 0.98478379, -0.01490401]), 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: [0.9846645552286191, 0.984877323607634] Fitting Results: (array([ 0.98516959, -0.06312908]), 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: [0.9845509121212217, 0.9846645552286191, 0.984877323607634] Fitting Results: (array([ 0.98495347, -0.02716755]), array([8.0671064e-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: [1.0461039595884358, 1.0455368145453576] Fitting Results: (array([1.04494178, 0.07437968]), 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: [1.0455368145453576, 1.0452622977722967] Fitting Results: (array([1.04488521, 0.08145003]), 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: [1.0461039595884358, 1.0455368145453576, 1.0452622977722967] Fitting Results: (array([1.0449169 , 0.07617765]), array([1.73402129e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.9851695878645229, 0.0002161212035199922] Vacancy Formation Energy: [1.0448852142928178, 3.168587449109417e-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" 0.9851695878645229 "source-unit" "eV" "source-std-uncert-value" 0.0002161212035199922 } "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" 3.640646010637284 "source-unit" "angstrom" } "host-b" { "source-value" 3.640646010637284 "source-unit" "angstrom" } "host-c" { "source-value" 3.640646010637284 "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" 1.0448852142928178 "source-unit" "eV" "source-std-uncert-value" 3.168587449109417e-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" 3.640646010637284 "source-unit" "angstrom" } "host-b" { "source-value" 3.640646010637284 "source-unit" "angstrom" } "host-c" { "source-value" 3.640646010637284 "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" -13.105708486045485 "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" 3.640646010637284 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.640646010637284 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.640646010637284 "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" ] } } ]