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: Zr EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Zr__MO_380166217430_000 hcp [3.201741477466417, 5.206785016543366] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 10:34:23 -1580.051377 1.9424 MDMin: 1 10:34:23 -1580.325931 1.4806 MDMin: 2 10:34:24 -1580.728439 0.4970 MDMin: 3 10:34:24 -1580.886358 0.1602 MDMin: 4 10:34:24 -1580.925178 0.1745 MDMin: 5 10:34:24 -1580.937725 0.0653 MDMin: 6 10:34:24 -1580.947364 0.0531 MDMin: 7 10:34:24 -1580.954773 0.0501 MDMin: 8 10:34:24 -1580.960153 0.0869 MDMin: 9 10:34:24 -1580.962253 0.0521 MDMin: 10 10:34:25 -1580.962820 0.0265 MDMin: 11 10:34:25 -1580.963978 0.0273 MDMin: 12 10:34:25 -1580.965086 0.0487 MDMin: 13 10:34:25 -1580.966479 0.0987 MDMin: 14 10:34:25 -1580.966850 0.0453 MDMin: 15 10:34:25 -1580.967066 0.0211 MDMin: 16 10:34:25 -1580.967430 0.0188 MDMin: 17 10:34:25 -1580.967894 0.0375 MDMin: 18 10:34:25 -1580.968555 0.0653 MDMin: 19 10:34:25 -1580.968845 0.0420 MDMin: 20 10:34:26 -1580.969182 0.0119 MDMin: 21 10:34:26 -1580.969418 0.0097 MDMin: 22 10:34:26 -1580.969608 0.0141 MDMin: 23 10:34:26 -1580.970218 0.0264 MDMin: 24 10:34:26 -1580.970590 0.0598 MDMin: 25 10:34:27 -1580.970678 0.0093 MDMin: 26 10:34:27 -1580.970710 0.0082 MDMin: 27 10:34:29 -1580.971048 0.0105 MDMin: 28 10:34:29 -1580.971217 0.0198 MDMin: 29 10:34:30 -1580.971407 0.0348 MDMin: 30 10:34:30 -1580.971352 0.0071 MDMin: 31 10:34:31 -1580.971254 0.0058 MDMin: 32 10:34:31 -1580.971575 0.0093 MDMin: 33 10:34:32 -1580.971789 0.0201 MDMin: 34 10:34:32 -1580.971789 0.0450 MDMin: 35 10:34:33 -1580.971838 0.0133 MDMin: 36 10:34:33 -1580.971827 0.0064 MDMin: 37 10:34:34 -1580.971966 0.0081 MDMin: 38 10:34:34 -1580.972122 0.0130 MDMin: 39 10:34:34 -1580.972146 0.0261 MDMin: 40 10:34:34 -1580.972129 0.0176 MDMin: 41 10:34:34 -1580.972098 0.0046 MDMin: 42 10:34:34 -1580.972147 0.0035 MDMin: 43 10:34:34 -1580.972149 0.0061 MDMin: 44 10:34:35 -1580.972031 0.0124 MDMin: 45 10:34:35 -1580.972159 0.0251 MDMin: 46 10:34:36 -1580.972117 0.0038 MDMin: 47 10:34:37 -1580.972278 0.0029 MDMin: 48 10:34:37 -1580.972387 0.0034 MDMin: 49 10:34:38 -1580.972199 0.0075 MDMin: 50 10:34:38 -1580.972171 0.0162 MDMin: 51 10:34:39 -1580.972198 0.0127 MDMin: 52 10:34:39 -1580.972213 0.0017 MDMin: 53 10:34:39 -1580.972173 0.0017 MDMin: 54 10:34:40 -1580.972208 0.0016 MDMin: 55 10:34:41 -1580.972200 0.0018 MDMin: 56 10:34:41 -1580.972364 0.0030 MDMin: 57 10:34:41 -1580.972477 0.0094 MDMin: 58 10:34:42 -1580.972502 0.0130 MDMin: 59 10:34:42 -1580.972506 0.0079 MDMin: 60 10:34:43 -1580.972453 0.0024 MDMin: 61 10:34:43 -1580.972403 0.0018 MDMin: 62 10:34:44 -1580.972422 0.0023 MDMin: 63 10:34:45 -1580.972444 0.0039 MDMin: 64 10:34:45 -1580.972464 0.0075 MDMin: 65 10:34:46 -1580.972473 0.0033 MDMin: 66 10:34:47 -1580.972483 0.0019 MDMin: 67 10:34:47 -1580.972560 0.0018 MDMin: 68 10:34:47 -1580.972575 0.0034 MDMin: 69 10:34:48 -1580.972592 0.0066 MDMin: 70 10:34:49 -1580.972602 0.0080 MDMin: 71 10:34:49 -1580.972608 0.0013 MDMin: 72 10:34:50 -1580.972616 0.0013 MDMin: 73 10:34:50 -1580.972628 0.0018 MDMin: 74 10:34:51 -1580.972706 0.0046 MDMin: 75 10:34:51 -1580.972784 0.0106 MDMin: 76 10:34:52 -1580.972789 0.0042 MDMin: 77 10:34:52 -1580.972793 0.0012 MDMin: 78 10:34:53 -1580.972800 0.0014 MDMin: 79 10:34:54 -1580.972680 0.0021 MDMin: 80 10:34:54 -1580.972883 0.0051 MDMin: 81 10:34:54 -1580.972957 0.0083 MDMin: 82 10:34:55 -1580.972960 0.0009 Optimization terminated successfully. Current function value: 1580.967924 Iterations: 15 Function evaluations: 30 Formation Energy: 1.852303995928196 Migration Energy: 0.8550790829922335 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:34:58 -2737.574085 1.9474 MDMin: 1 10:34:59 -2737.850147 1.4830 MDMin: 2 10:35:00 -2738.253361 0.4963 MDMin: 3 10:35:02 -2738.410289 0.1518 MDMin: 4 10:35:03 -2738.450107 0.1717 MDMin: 5 10:35:04 -2738.460632 0.0590 MDMin: 6 10:35:04 -2738.468922 0.0486 MDMin: 7 10:35:05 -2738.476370 0.0472 MDMin: 8 10:35:06 -2738.482367 0.0797 MDMin: 9 10:35:07 -2738.484267 0.0476 MDMin: 10 10:35:08 -2738.484829 0.0242 MDMin: 11 10:35:09 -2738.485899 0.0202 MDMin: 12 10:35:10 -2738.487107 0.0310 MDMin: 13 10:35:11 -2738.488678 0.0624 MDMin: 14 10:35:12 -2738.489841 0.0529 MDMin: 15 10:35:13 -2738.489784 0.0142 MDMin: 16 10:35:14 -2738.490389 0.0129 MDMin: 17 10:35:15 -2738.490938 0.0128 MDMin: 18 10:35:16 -2738.492043 0.0266 MDMin: 19 10:35:17 -2738.492226 0.0751 MDMin: 20 10:35:18 -2738.492216 0.0474 MDMin: 21 10:35:20 -2738.492237 0.0089 MDMin: 22 10:35:20 -2738.492115 0.0088 MDMin: 23 10:35:21 -2738.492408 0.0086 MDMin: 24 10:35:22 -2738.492698 0.0130 MDMin: 25 10:35:23 -2738.493430 0.0350 MDMin: 26 10:35:24 -2738.493619 0.0327 MDMin: 27 10:35:25 -2738.493608 0.0138 MDMin: 28 10:35:26 -2738.494060 0.0084 MDMin: 29 10:35:27 -2738.494224 0.0108 MDMin: 30 10:35:28 -2738.494154 0.0197 MDMin: 31 10:35:29 -2738.494128 0.0380 MDMin: 32 10:35:30 -2738.494217 0.0237 MDMin: 33 10:35:31 -2738.494224 0.0094 MDMin: 34 10:35:33 -2738.494256 0.0102 MDMin: 35 10:35:34 -2738.494304 0.0146 MDMin: 36 10:35:35 -2738.494294 0.0265 MDMin: 37 10:35:36 -2738.494433 0.0226 MDMin: 38 10:35:37 -2738.494481 0.0065 MDMin: 39 10:35:38 -2738.494419 0.0049 MDMin: 40 10:35:38 -2738.494506 0.0074 MDMin: 41 10:35:39 -2738.494795 0.0135 MDMin: 42 10:35:40 -2738.494878 0.0232 MDMin: 43 10:35:41 -2738.494978 0.0058 MDMin: 44 10:35:42 -2738.495022 0.0035 MDMin: 45 10:35:43 -2738.495210 0.0047 MDMin: 46 10:35:43 -2738.495345 0.0073 MDMin: 47 10:35:44 -2738.495223 0.0153 MDMin: 48 10:35:46 -2738.495133 0.0119 MDMin: 49 10:35:47 -2738.495158 0.0024 MDMin: 50 10:35:47 -2738.495129 0.0023 MDMin: 51 10:35:48 -2738.494919 0.0022 MDMin: 52 10:35:49 -2738.494849 0.0058 MDMin: 53 10:35:50 -2738.494588 0.0164 MDMin: 54 10:35:51 -2738.494681 0.0190 MDMin: 55 10:35:52 -2738.494692 0.0041 MDMin: 56 10:35:53 -2738.494716 0.0030 MDMin: 57 10:35:54 -2738.494555 0.0048 MDMin: 58 10:35:55 -2738.494592 0.0092 MDMin: 59 10:35:56 -2738.494753 0.0161 MDMin: 60 10:35:57 -2738.494768 0.0053 MDMin: 61 10:35:57 -2738.494848 0.0029 MDMin: 62 10:35:58 -2738.494936 0.0039 MDMin: 63 10:35:59 -2738.494899 0.0065 MDMin: 64 10:35:59 -2738.494992 0.0123 MDMin: 65 10:36:00 -2738.494815 0.0086 MDMin: 66 10:36:01 -2738.494762 0.0029 MDMin: 67 10:36:01 -2738.494778 0.0024 MDMin: 68 10:36:02 -2738.494865 0.0040 MDMin: 69 10:36:03 -2738.495210 0.0078 MDMin: 70 10:36:05 -2738.495231 0.0129 MDMin: 71 10:36:06 -2738.495240 0.0031 MDMin: 72 10:36:07 -2738.495316 0.0023 MDMin: 73 10:36:08 -2738.495527 0.0028 MDMin: 74 10:36:09 -2738.495673 0.0059 MDMin: 75 10:36:10 -2738.495758 0.0113 MDMin: 76 10:36:10 -2738.495768 0.0078 MDMin: 77 10:36:12 -2738.495775 0.0021 MDMin: 78 10:36:13 -2738.495785 0.0021 MDMin: 79 10:36:14 -2738.495801 0.0030 MDMin: 80 10:36:16 -2738.495881 0.0067 MDMin: 81 10:36:17 -2738.495831 0.0115 MDMin: 82 10:36:18 -2738.495839 0.0039 MDMin: 83 10:36:19 -2738.495910 0.0021 MDMin: 84 10:36:20 -2738.496114 0.0027 MDMin: 85 10:36:21 -2738.496062 0.0045 MDMin: 86 10:36:22 -2738.496266 0.0086 MDMin: 87 10:36:23 -2738.496338 0.0070 MDMin: 88 10:36:24 -2738.496343 0.0021 MDMin: 89 10:36:25 -2738.496351 0.0016 MDMin: 90 10:36:26 -2738.496488 0.0027 MDMin: 91 10:36:27 -2738.496693 0.0050 MDMin: 92 10:36:28 -2738.496638 0.0080 MDMin: 93 10:36:28 -2738.496707 0.0023 MDMin: 94 10:36:29 -2738.496777 0.0017 MDMin: 95 10:36:30 -2738.496720 0.0020 MDMin: 96 10:36:31 -2738.496728 0.0036 MDMin: 97 10:36:32 -2738.496736 0.0056 MDMin: 98 10:36:33 -2738.496742 0.0038 MDMin: 99 10:36:34 -2738.496746 0.0017 MDMin: 100 10:36:35 -2738.496815 0.0017 MDMin: 101 10:36:35 -2738.496821 0.0023 MDMin: 102 10:36:37 -2738.496699 0.0040 MDMin: 103 10:36:37 -2738.496705 0.0044 MDMin: 104 10:36:39 -2738.496709 0.0021 MDMin: 105 10:36:40 -2738.496713 0.0015 MDMin: 106 10:36:41 -2738.496718 0.0019 MDMin: 107 10:36:42 -2738.496659 0.0030 MDMin: 108 10:36:43 -2738.496599 0.0046 MDMin: 109 10:36:44 -2738.496665 0.0025 MDMin: 110 10:36:45 -2738.496668 0.0013 MDMin: 111 10:36:46 -2738.496673 0.0013 MDMin: 112 10:36:47 -2738.496677 0.0022 MDMin: 113 10:36:47 -2738.496682 0.0035 MDMin: 114 10:36:48 -2738.496686 0.0029 MDMin: 115 10:36:49 -2738.496688 0.0014 MDMin: 116 10:36:50 -2738.496691 0.0014 MDMin: 117 10:36:51 -2738.496695 0.0017 MDMin: 118 10:36:52 -2738.496699 0.0020 MDMin: 119 10:36:53 -2738.496638 0.0020 MDMin: 120 10:36:54 -2738.496577 0.0014 MDMin: 121 10:36:54 -2738.496644 0.0010 Optimization terminated successfully. Current function value: 2738.491629 Iterations: 15 Function evaluations: 30 Formation Energy: 1.870357333435095 Migration Energy: 0.8591279652732737 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:36:58 -4353.014735 1.9524 MDMin: 1 10:36:59 -4353.292339 1.4857 MDMin: 2 10:37:01 -4353.696945 0.4963 MDMin: 3 10:37:02 -4353.855127 0.1514 MDMin: 4 10:37:03 -4353.893035 0.1718 MDMin: 5 10:37:04 -4353.905470 0.0588 MDMin: 6 10:37:04 -4353.914620 0.0464 MDMin: 7 10:37:05 -4353.922463 0.0445 MDMin: 8 10:37:06 -4353.928197 0.0814 MDMin: 9 10:37:07 -4353.930605 0.0592 MDMin: 10 10:37:08 -4353.931959 0.0234 MDMin: 11 10:37:09 -4353.933015 0.0209 MDMin: 12 10:37:10 -4353.934640 0.0417 MDMin: 13 10:37:11 -4353.935973 0.0913 MDMin: 14 10:37:12 -4353.936714 0.0763 MDMin: 15 10:37:13 -4353.937219 0.0139 MDMin: 16 10:37:14 -4353.937975 0.0128 MDMin: 17 10:37:15 -4353.938738 0.0122 MDMin: 18 10:37:15 -4353.939443 0.0198 MDMin: 19 10:37:16 -4353.940080 0.0723 MDMin: 20 10:37:16 -4353.940250 0.0910 MDMin: 21 10:37:17 -4353.940404 0.0525 MDMin: 22 10:37:18 -4353.940558 0.0221 MDMin: 23 10:37:19 -4353.940912 0.0167 MDMin: 24 10:37:20 -4353.941183 0.0200 MDMin: 25 10:37:21 -4353.941521 0.0353 MDMin: 26 10:37:22 -4353.941197 0.0404 MDMin: 27 10:37:23 -4353.941216 0.0154 MDMin: 28 10:37:24 -4353.941170 0.0101 MDMin: 29 10:37:25 -4353.941168 0.0146 MDMin: 30 10:37:26 -4353.941232 0.0241 MDMin: 31 10:37:26 -4353.941438 0.0366 MDMin: 32 10:37:27 -4353.941669 0.0117 MDMin: 33 10:37:28 -4353.941854 0.0079 MDMin: 34 10:37:29 -4353.942013 0.0099 MDMin: 35 10:37:30 -4353.942068 0.0164 MDMin: 36 10:37:31 -4353.941783 0.0296 MDMin: 37 10:37:32 -4353.941868 0.0161 MDMin: 38 10:37:32 -4353.941877 0.0074 MDMin: 39 10:37:33 -4353.941847 0.0063 MDMin: 40 10:37:33 -4353.941777 0.0103 MDMin: 41 10:37:34 -4353.941780 0.0187 MDMin: 42 10:37:35 -4353.941875 0.0257 MDMin: 43 10:37:35 -4353.941980 0.0054 MDMin: 44 10:37:36 -4353.941912 0.0054 MDMin: 45 10:37:37 -4353.942123 0.0081 MDMin: 46 10:37:38 -4353.942218 0.0193 MDMin: 47 10:37:39 -4353.942294 0.0358 MDMin: 48 10:37:40 -4353.942322 0.0044 MDMin: 49 10:37:40 -4353.942492 0.0032 MDMin: 50 10:37:41 -4353.942551 0.0044 MDMin: 51 10:37:42 -4353.942494 0.0088 MDMin: 52 10:37:42 -4353.942631 0.0227 MDMin: 53 10:37:43 -4353.943054 0.0208 MDMin: 54 10:37:44 -4353.943119 0.0032 MDMin: 55 10:37:45 -4353.943359 0.0028 MDMin: 56 10:37:46 -4353.943403 0.0036 MDMin: 57 10:37:47 -4353.943440 0.0082 MDMin: 58 10:37:48 -4353.943377 0.0193 MDMin: 59 10:37:49 -4353.943469 0.0158 MDMin: 60 10:37:50 -4353.943547 0.0019 MDMin: 61 10:37:51 -4353.943829 0.0018 MDMin: 62 10:37:52 -4353.943477 0.0018 MDMin: 63 10:37:53 -4353.943326 0.0020 MDMin: 64 10:37:54 -4353.943053 0.0058 MDMin: 65 10:37:54 -4353.943097 0.0178 MDMin: 66 10:37:54 -4353.943240 0.0061 MDMin: 67 10:37:55 -4353.943188 0.0018 MDMin: 68 10:37:56 -4353.943052 0.0019 MDMin: 69 10:37:56 -4353.942781 0.0028 MDMin: 70 10:37:57 -4353.942721 0.0067 MDMin: 71 10:37:58 -4353.942557 0.0135 MDMin: 72 10:37:58 -4353.942591 0.0054 MDMin: 73 10:38:00 -4353.942604 0.0023 MDMin: 74 10:38:00 -4353.942492 0.0026 MDMin: 75 10:38:01 -4353.942255 0.0042 MDMin: 76 10:38:02 -4353.942277 0.0088 MDMin: 77 10:38:03 -4353.942293 0.0105 MDMin: 78 10:38:04 -4353.942365 0.0016 MDMin: 79 10:38:04 -4353.942441 0.0013 MDMin: 80 10:38:04 -4353.942650 0.0018 MDMin: 81 10:38:05 -4353.942606 0.0035 MDMin: 82 10:38:06 -4353.942755 0.0089 MDMin: 83 10:38:07 -4353.942702 0.0087 MDMin: 84 10:38:08 -4353.942771 0.0013 MDMin: 85 10:38:09 -4353.942716 0.0010 Optimization terminated successfully. Current function value: 4353.937810 Iterations: 15 Function evaluations: 30 Formation Energy: 1.9040649577182194 Migration Energy: 0.8552547213967046 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.8550790829922335, 1.852303995928196] [6, 0.8591279652732737, 1.870357333435095] [7, 0.8552547213967046, 1.9040649577182194] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.8550790829922335, 0.8591279652732737] Fitting Results: (array([ 0.86468962, -1.20131672]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.8591279652732737, 0.8552547213967046] Fitting Results: (array([0.84866716, 2.25953459]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.8550790829922335, 0.8591279652732737, 0.8552547213967046] Fitting Results: (array([ 0.85750679, -0.1967562 ]), array([9.95732364e-06]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.852303995928196, 1.870357333435095] Fitting Results: (array([ 1.89515587, -5.35648475]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.870357333435095, 1.9040649577182194] Fitting Results: (array([ 1.96139446, -19.66401943]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.852303995928196, 1.870357333435095, 1.9040649577182194] Fitting Results: (array([ 1.92485047, -9.5094469 ]), array([0.00017018]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.8486671570082088, 0.008839629949935146] Vacancy Formation Energy: [1.9613944604359748, 0.03654398899620204] 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" 0.8486671570082088 "source-unit" "eV" "source-std-uncert-value" 0.008839629949935146 } "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" [ "hcp" ] } "host-a" { "source-value" 3.201741477466417 "source-unit" "angstrom" } "host-b" { "source-value" 3.201741477466417 "source-unit" "angstrom" } "host-c" { "source-value" 5.206785016543366 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Zr" ] } } { "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" 1.9613944604359748 "source-unit" "eV" "source-std-uncert-value" 0.03654398899620204 } "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" [ "hcp" ] } "host-a" { "source-value" 3.201741477466417 "source-unit" "angstrom" } "host-b" { "source-value" 3.201741477466417 "source-unit" "angstrom" } "host-c" { "source-value" 5.206785016543366 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Zr" ] } "reservoir-cohesive-potential-energy" { "source-value" -12.720283590759871 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.201741477466417 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.201741477466417 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.206785016543366 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Zr" ] } } ]