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: Ge SNAP_ZuoChenLi_2019quadratic_Ge__MO_766484508139_000 diamond [5.775043770670891] Cell Size Min: 3 Cell Size Max: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Calculating Size 3 ... Step Time Energy fmax MDMin: 0 10:23:29 -963.818869 0.7338 MDMin: 1 10:23:30 -963.842401 0.6026 MDMin: 2 10:23:31 -963.879540 0.3055 MDMin: 3 10:23:33 -963.908867 0.1306 MDMin: 4 10:23:35 -963.925697 0.1400 MDMin: 5 10:23:36 -963.932246 0.0685 MDMin: 6 10:23:38 -963.935520 0.0623 MDMin: 7 10:23:40 -963.938905 0.0739 MDMin: 8 10:23:41 -963.941093 0.1406 MDMin: 9 10:23:43 -963.941841 0.0377 MDMin: 10 10:23:45 -963.942992 0.0354 MDMin: 11 10:23:46 -963.944237 0.0466 MDMin: 12 10:23:48 -963.944911 0.0474 MDMin: 13 10:23:50 -963.945212 0.0249 MDMin: 14 10:23:53 -963.945793 0.0217 MDMin: 15 10:23:55 -963.946492 0.0238 MDMin: 16 10:23:57 -963.946963 0.0316 MDMin: 17 10:23:58 -963.947106 0.0169 MDMin: 18 10:23:59 -963.947407 0.0145 MDMin: 19 10:24:01 -963.947776 0.0147 MDMin: 20 10:24:03 -963.948018 0.0228 MDMin: 21 10:24:04 -963.948099 0.0119 MDMin: 22 10:24:05 -963.948245 0.0102 MDMin: 23 10:24:06 -963.948436 0.0086 MDMin: 24 10:24:07 -963.948581 0.0145 MDMin: 25 10:24:09 -963.948633 0.0080 MDMin: 26 10:24:09 -963.948695 0.0094 MDMin: 27 10:24:12 -963.948765 0.0084 MDMin: 28 10:24:13 -963.948863 0.0081 MDMin: 29 10:24:14 -963.948907 0.0060 MDMin: 30 10:24:16 -963.948932 0.0080 MDMin: 31 10:24:18 -963.948971 0.0067 MDMin: 32 10:24:19 -963.949042 0.0058 MDMin: 33 10:24:20 -963.949092 0.0074 MDMin: 34 10:24:21 -963.949115 0.0056 MDMin: 35 10:24:22 -963.949131 0.0052 MDMin: 36 10:24:24 -963.949161 0.0062 MDMin: 37 10:24:26 -963.949189 0.0061 MDMin: 38 10:24:27 -963.949217 0.0049 MDMin: 39 10:24:28 -963.949227 0.0036 MDMin: 40 10:24:29 -963.949241 0.0055 MDMin: 41 10:24:30 -963.949266 0.0055 MDMin: 42 10:24:32 -963.949293 0.0066 MDMin: 43 10:24:34 -963.949310 0.0045 MDMin: 44 10:24:35 -963.949313 0.0045 MDMin: 45 10:24:36 -963.949322 0.0049 MDMin: 46 10:24:37 -963.949335 0.0045 MDMin: 47 10:24:39 -963.949340 0.0042 MDMin: 48 10:24:40 -963.949348 0.0034 MDMin: 49 10:24:41 -963.949352 0.0045 MDMin: 50 10:24:43 -963.949363 0.0041 MDMin: 51 10:24:44 -963.949369 0.0040 MDMin: 52 10:24:45 -963.949373 0.0038 MDMin: 53 10:24:46 -963.949379 0.0041 MDMin: 54 10:24:47 -963.949385 0.0041 MDMin: 55 10:24:48 -963.949392 0.0028 MDMin: 56 10:24:49 -963.949395 0.0042 MDMin: 57 10:24:50 -963.949400 0.0033 MDMin: 58 10:24:51 -963.949404 0.0040 MDMin: 59 10:24:52 -963.949409 0.0037 MDMin: 60 10:24:54 -963.949414 0.0025 MDMin: 61 10:24:56 -963.949417 0.0041 MDMin: 62 10:24:56 -963.949422 0.0031 MDMin: 63 10:24:58 -963.949424 0.0038 MDMin: 64 10:24:59 -963.949428 0.0034 MDMin: 65 10:25:00 -963.949433 0.0023 MDMin: 66 10:25:01 -963.949435 0.0041 MDMin: 67 10:25:02 -963.949441 0.0030 MDMin: 68 10:25:03 -963.949443 0.0035 MDMin: 69 10:25:04 -963.949446 0.0027 MDMin: 70 10:25:05 -963.949450 0.0019 MDMin: 71 10:25:07 -963.949452 0.0044 MDMin: 72 10:25:08 -963.949456 0.0033 MDMin: 73 10:25:10 -963.949459 0.0033 MDMin: 74 10:25:11 -963.949462 0.0025 MDMin: 75 10:25:13 -963.949465 0.0039 MDMin: 76 10:25:14 -963.949468 0.0027 MDMin: 77 10:25:15 -963.949470 0.0021 MDMin: 78 10:25:15 -963.949471 0.0043 MDMin: 79 10:25:17 -963.949476 0.0030 MDMin: 80 10:25:17 -963.949479 0.0038 MDMin: 81 10:25:18 -963.949481 0.0029 MDMin: 82 10:25:19 -963.949484 0.0018 MDMin: 83 10:25:20 -963.949488 0.0012 MDMin: 84 10:25:21 -963.949489 0.0053 MDMin: 85 10:25:22 -963.949493 0.0036 MDMin: 86 10:25:23 -963.949498 0.0022 MDMin: 87 10:25:24 -963.949499 0.0044 MDMin: 88 10:25:25 -963.949501 0.0035 MDMin: 89 10:25:26 -963.949504 0.0021 MDMin: 90 10:25:27 -963.949507 0.0013 MDMin: 91 10:25:28 -963.949508 0.0011 MDMin: 92 10:25:28 -963.949509 0.0010 Optimization terminated successfully. Current function value: 963.941783 Iterations: 15 Function evaluations: 30 Formation Energy: 1.3769260116839632 Migration Energy: 0.6919804790318267 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 10:25:38 -2293.768804 0.7348 MDMin: 1 10:25:39 -2293.792405 0.6035 MDMin: 2 10:25:42 -2293.829742 0.3062 MDMin: 3 10:25:45 -2293.859332 0.1309 MDMin: 4 10:25:46 -2293.876352 0.1403 MDMin: 5 10:25:48 -2293.882987 0.0690 MDMin: 6 10:25:50 -2293.886313 0.0622 MDMin: 7 10:25:52 -2293.889806 0.0733 MDMin: 8 10:25:54 -2293.892144 0.1436 MDMin: 9 10:25:56 -2293.892949 0.0383 MDMin: 10 10:25:58 -2293.894096 0.0378 MDMin: 11 10:26:00 -2293.895372 0.0494 MDMin: 12 10:26:01 -2293.896090 0.0527 MDMin: 13 10:26:03 -2293.896436 0.0252 MDMin: 14 10:26:05 -2293.897049 0.0223 MDMin: 15 10:26:07 -2293.897801 0.0235 MDMin: 16 10:26:08 -2293.898290 0.0382 MDMin: 17 10:26:10 -2293.898453 0.0176 MDMin: 18 10:26:12 -2293.898805 0.0152 MDMin: 19 10:26:13 -2293.899257 0.0154 MDMin: 20 10:26:15 -2293.899612 0.0225 MDMin: 21 10:26:16 -2293.899740 0.0120 MDMin: 22 10:26:18 -2293.899824 0.0112 MDMin: 23 10:26:20 -2293.899999 0.0097 MDMin: 24 10:26:21 -2293.900235 0.0109 MDMin: 25 10:26:23 -2293.900431 0.0106 MDMin: 26 10:26:25 -2293.900561 0.0151 MDMin: 27 10:26:26 -2293.900587 0.0077 MDMin: 28 10:26:28 -2293.900675 0.0083 MDMin: 29 10:26:30 -2293.900718 0.0059 MDMin: 30 10:26:32 -2293.900781 0.0053 MDMin: 31 10:26:33 -2293.900863 0.0079 MDMin: 32 10:26:35 -2293.900916 0.0075 MDMin: 33 10:26:37 -2293.900948 0.0055 MDMin: 34 10:26:39 -2293.900986 0.0047 MDMin: 35 10:26:41 -2293.901040 0.0046 MDMin: 36 10:26:42 -2293.901088 0.0067 MDMin: 37 10:26:44 -2293.901114 0.0051 MDMin: 38 10:26:46 -2293.901134 0.0040 MDMin: 39 10:26:48 -2293.901164 0.0061 MDMin: 40 10:26:49 -2293.901200 0.0056 MDMin: 41 10:26:51 -2293.901236 0.0074 MDMin: 42 10:26:53 -2293.901249 0.0032 MDMin: 43 10:26:55 -2293.901267 0.0055 MDMin: 44 10:26:57 -2293.901294 0.0050 MDMin: 45 10:26:58 -2293.901322 0.0063 MDMin: 46 10:27:00 -2293.901333 0.0039 MDMin: 47 10:27:02 -2293.901344 0.0047 MDMin: 48 10:27:04 -2293.901360 0.0046 MDMin: 49 10:27:06 -2293.901380 0.0050 MDMin: 50 10:27:08 -2293.901393 0.0042 MDMin: 51 10:27:10 -2293.901401 0.0041 MDMin: 52 10:27:13 -2293.901412 0.0043 MDMin: 53 10:27:15 -2293.901427 0.0048 MDMin: 54 10:27:17 -2293.901444 0.0046 MDMin: 55 10:27:19 -2293.901450 0.0036 MDMin: 56 10:27:21 -2293.901458 0.0041 MDMin: 57 10:27:23 -2293.901467 0.0042 MDMin: 58 10:27:24 -2293.901481 0.0027 MDMin: 59 10:27:26 -2293.901486 0.0043 MDMin: 60 10:27:28 -2293.901493 0.0035 MDMin: 61 10:27:29 -2293.901499 0.0039 MDMin: 62 10:27:31 -2293.901510 0.0023 MDMin: 63 10:27:34 -2293.901517 0.0043 MDMin: 64 10:27:35 -2293.901523 0.0035 MDMin: 65 10:27:37 -2293.901527 0.0035 MDMin: 66 10:27:39 -2293.901535 0.0022 MDMin: 67 10:27:41 -2293.901541 0.0042 MDMin: 68 10:27:42 -2293.901547 0.0028 MDMin: 69 10:27:44 -2293.901550 0.0039 MDMin: 70 10:27:46 -2293.901556 0.0034 MDMin: 71 10:27:47 -2293.901563 0.0020 MDMin: 72 10:27:49 -2293.901567 0.0042 MDMin: 73 10:27:51 -2293.901572 0.0026 MDMin: 74 10:27:52 -2293.901575 0.0039 MDMin: 75 10:27:54 -2293.901580 0.0033 MDMin: 76 10:27:56 -2293.901586 0.0020 MDMin: 77 10:27:57 -2293.901589 0.0042 MDMin: 78 10:27:59 -2293.901594 0.0031 MDMin: 79 10:28:01 -2293.901597 0.0033 MDMin: 80 10:28:03 -2293.901601 0.0023 MDMin: 81 10:28:05 -2293.901605 0.0017 MDMin: 82 10:28:07 -2293.901607 0.0045 MDMin: 83 10:28:08 -2293.901612 0.0033 MDMin: 84 10:28:10 -2293.901615 0.0033 MDMin: 85 10:28:12 -2293.901619 0.0022 MDMin: 86 10:28:14 -2293.901623 0.0016 MDMin: 87 10:28:16 -2293.901624 0.0046 MDMin: 88 10:28:17 -2293.901628 0.0033 MDMin: 89 10:28:19 -2293.901632 0.0033 MDMin: 90 10:28:21 -2293.901635 0.0022 MDMin: 91 10:28:22 -2293.901638 0.0015 MDMin: 92 10:28:24 -2293.901640 0.0047 MDMin: 93 10:28:26 -2293.901644 0.0020 MDMin: 94 10:28:28 -2293.901645 0.0042 MDMin: 95 10:28:29 -2293.901649 0.0028 MDMin: 96 10:28:31 -2293.901652 0.0019 MDMin: 97 10:28:33 -2293.901653 0.0046 MDMin: 98 10:28:35 -2293.901659 0.0028 MDMin: 99 10:28:37 -2293.901661 0.0040 MDMin: 100 10:28:38 -2293.901664 0.0027 MDMin: 101 10:28:40 -2293.901667 0.0018 MDMin: 102 10:28:42 -2293.901670 0.0013 MDMin: 103 10:28:44 -2293.901671 0.0011 MDMin: 104 10:28:46 -2293.901671 0.0010 Optimization terminated successfully. Current function value: 2293.893922 Iterations: 15 Function evaluations: 30 Formation Energy: 1.3766075524154076 Migration Energy: 0.6897603457059631 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 10:29:03 -4486.390190 0.7333 MDMin: 1 10:29:06 -4486.413748 0.6018 MDMin: 2 10:29:09 -4486.450873 0.3046 MDMin: 3 10:29:12 -4486.480125 0.1304 MDMin: 4 10:29:16 -4486.496804 0.1401 MDMin: 5 10:29:19 -4486.503386 0.0680 MDMin: 6 10:29:22 -4486.506760 0.0621 MDMin: 7 10:29:25 -4486.510229 0.0753 MDMin: 8 10:29:28 -4486.512436 0.1406 MDMin: 9 10:29:32 -4486.513175 0.0383 MDMin: 10 10:29:35 -4486.514413 0.0358 MDMin: 11 10:29:38 -4486.515737 0.0434 MDMin: 12 10:29:41 -4486.516478 0.0411 MDMin: 13 10:29:45 -4486.516799 0.0247 MDMin: 14 10:29:48 -4486.517416 0.0215 MDMin: 15 10:29:51 -4486.518148 0.0250 MDMin: 16 10:29:54 -4486.518649 0.0317 MDMin: 17 10:29:56 -4486.518813 0.0169 MDMin: 18 10:29:59 -4486.519146 0.0147 MDMin: 19 10:30:02 -4486.519558 0.0150 MDMin: 20 10:30:04 -4486.519866 0.0235 MDMin: 21 10:30:07 -4486.519976 0.0120 MDMin: 22 10:30:10 -4486.520124 0.0105 MDMin: 23 10:30:12 -4486.520330 0.0091 MDMin: 24 10:30:15 -4486.520509 0.0129 MDMin: 25 10:30:18 -4486.520594 0.0087 MDMin: 26 10:30:20 -4486.520659 0.0079 MDMin: 27 10:30:23 -4486.520758 0.0095 MDMin: 28 10:30:26 -4486.520879 0.0087 MDMin: 29 10:30:28 -4486.520996 0.0105 MDMin: 30 10:30:31 -4486.521033 0.0057 MDMin: 31 10:30:34 -4486.521095 0.0078 MDMin: 32 10:30:37 -4486.521178 0.0073 MDMin: 33 10:30:39 -4486.521287 0.0082 MDMin: 34 10:30:42 -4486.521322 0.0059 MDMin: 35 10:30:45 -4486.521338 0.0055 MDMin: 36 10:30:47 -4486.521383 0.0065 MDMin: 37 10:30:50 -4486.521426 0.0060 MDMin: 38 10:30:52 -4486.521466 0.0046 MDMin: 39 10:30:55 -4486.521488 0.0058 MDMin: 40 10:30:57 -4486.521513 0.0052 MDMin: 41 10:31:00 -4486.521555 0.0059 MDMin: 42 10:31:03 -4486.521586 0.0055 MDMin: 43 10:31:05 -4486.521605 0.0044 MDMin: 44 10:31:08 -4486.521625 0.0051 MDMin: 45 10:31:10 -4486.521651 0.0050 MDMin: 46 10:31:13 -4486.521680 0.0052 MDMin: 47 10:31:16 -4486.521696 0.0043 MDMin: 48 10:31:18 -4486.521709 0.0045 MDMin: 49 10:31:21 -4486.521727 0.0046 MDMin: 50 10:31:24 -4486.521750 0.0050 MDMin: 51 10:31:26 -4486.521769 0.0045 MDMin: 52 10:31:29 -4486.521779 0.0040 MDMin: 53 10:31:32 -4486.521792 0.0044 MDMin: 54 10:31:34 -4486.521810 0.0047 MDMin: 55 10:31:37 -4486.521830 0.0046 MDMin: 56 10:31:39 -4486.521838 0.0037 MDMin: 57 10:31:42 -4486.521848 0.0041 MDMin: 58 10:31:45 -4486.521860 0.0042 MDMin: 59 10:31:48 -4486.521876 0.0027 MDMin: 60 10:31:50 -4486.521885 0.0044 MDMin: 61 10:31:53 -4486.521893 0.0031 MDMin: 62 10:31:56 -4486.521901 0.0043 MDMin: 63 10:31:58 -4486.521914 0.0041 MDMin: 64 10:32:01 -4486.521927 0.0027 MDMin: 65 10:32:04 -4486.521932 0.0043 MDMin: 66 10:32:06 -4486.521940 0.0032 MDMin: 67 10:32:09 -4486.521947 0.0042 MDMin: 68 10:32:11 -4486.521958 0.0039 MDMin: 69 10:32:14 -4486.521966 0.0026 MDMin: 70 10:32:17 -4486.521971 0.0040 MDMin: 71 10:32:20 -4486.521978 0.0033 MDMin: 72 10:32:22 -4486.521986 0.0022 MDMin: 73 10:32:25 -4486.521991 0.0042 MDMin: 74 10:32:28 -4486.521999 0.0031 MDMin: 75 10:32:30 -4486.522003 0.0035 MDMin: 76 10:32:33 -4486.522010 0.0024 MDMin: 77 10:32:36 -4486.522016 0.0040 MDMin: 78 10:32:38 -4486.522022 0.0031 MDMin: 79 10:32:41 -4486.522027 0.0023 MDMin: 80 10:32:44 -4486.522031 0.0041 MDMin: 81 10:32:46 -4486.522039 0.0033 MDMin: 82 10:32:49 -4486.522044 0.0037 MDMin: 83 10:32:52 -4486.522048 0.0033 MDMin: 84 10:32:54 -4486.522053 0.0022 MDMin: 85 10:32:57 -4486.522057 0.0041 MDMin: 86 10:33:00 -4486.522064 0.0030 MDMin: 87 10:33:02 -4486.522067 0.0036 MDMin: 88 10:33:05 -4486.522071 0.0033 MDMin: 89 10:33:08 -4486.522076 0.0021 MDMin: 90 10:33:10 -4486.522080 0.0043 MDMin: 91 10:33:13 -4486.522086 0.0028 MDMin: 92 10:33:16 -4486.522089 0.0036 MDMin: 93 10:33:18 -4486.522092 0.0032 MDMin: 94 10:33:21 -4486.522097 0.0019 MDMin: 95 10:33:24 -4486.522101 0.0044 MDMin: 96 10:33:26 -4486.522107 0.0028 MDMin: 97 10:33:29 -4486.522109 0.0035 MDMin: 98 10:33:32 -4486.522112 0.0032 MDMin: 99 10:33:34 -4486.522117 0.0019 MDMin: 100 10:33:37 -4486.522120 0.0045 MDMin: 101 10:33:39 -4486.522127 0.0029 MDMin: 102 10:33:42 -4486.522128 0.0034 MDMin: 103 10:33:45 -4486.522131 0.0032 MDMin: 104 10:33:47 -4486.522135 0.0020 MDMin: 105 10:33:50 -4486.522138 0.0045 MDMin: 106 10:33:52 -4486.522144 0.0030 MDMin: 107 10:33:55 -4486.522146 0.0034 MDMin: 108 10:33:58 -4486.522149 0.0031 MDMin: 109 10:34:00 -4486.522152 0.0021 MDMin: 110 10:34:03 -4486.522155 0.0045 MDMin: 111 10:34:06 -4486.522160 0.0030 MDMin: 112 10:34:08 -4486.522162 0.0021 MDMin: 113 10:34:11 -4486.522164 0.0044 MDMin: 114 10:34:13 -4486.522169 0.0027 MDMin: 115 10:34:16 -4486.522171 0.0040 MDMin: 116 10:34:19 -4486.522174 0.0026 MDMin: 117 10:34:21 -4486.522177 0.0018 MDMin: 118 10:34:24 -4486.522179 0.0013 MDMin: 119 10:34:26 -4486.522180 0.0011 MDMin: 120 10:34:29 -4486.522181 0.0009 Optimization terminated successfully. Current function value: 4486.514424 Iterations: 15 Function evaluations: 30 Formation Energy: 1.3764926120829841 Migration Energy: 0.6889842420860077 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, 0.6919804790318267, 1.3769260116839632] [4, 0.6897603457059631, 1.3766075524154076] [5, 0.6889842420860077, 1.3764926120829841] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [0.6919804790318267, 0.6897603457059631] Fitting Results: (array([0.68814025, 0.10368623]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.6897603457059631, 0.6889842420860077] Fitting Results: (array([0.68816997, 0.10178408]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [0.6919804790318267, 0.6897603457059631, 0.6889842420860077] Fitting Results: (array([0.68815299, 0.10329517]), array([7.09282211e-11]), 2, array([1.73240492, 0.02128544])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [1.3769260116839632, 1.3766075524154076] Fitting Results: (array([1.37637516, 0.01487291]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.3766075524154076, 1.3764926120829841] Fitting Results: (array([1.37637202, 0.01507414]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [1.3769260116839632, 1.3766075524154076, 1.3764926120829841] Fitting Results: (array([1.37637382, 0.01491428]), array([7.93837941e-13]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [0.6881699694355622, 1.6979035428410505e-05] Vacancy Formation Energy: [1.3763720189473259, 1.7962608607202668e-06] 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" 0.6881699694355622 "source-unit" "eV" "source-std-uncert-value" 1.6979035428410505e-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" [ "diamond" ] } "host-a" { "source-value" 5.775043770670891 "source-unit" "angstrom" } "host-b" { "source-value" 5.775043770670891 "source-unit" "angstrom" } "host-c" { "source-value" 5.775043770670891 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ge" ] } } { "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" 1.3763720189473259 "source-unit" "eV" "source-std-uncert-value" 1.7962608607202668e-06 } "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" [ "diamond" ] } "host-a" { "source-value" 5.775043770670891 "source-unit" "angstrom" } "host-b" { "source-value" 5.775043770670891 "source-unit" "angstrom" } "host-c" { "source-value" 5.775043770670891 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ge" ] } "reservoir-cohesive-potential-energy" { "source-value" -35.94458379130562 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.775043770670891 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.775043770670891 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.775043770670891 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ge" ] } } ]