{"id":1594,"date":"2021-07-16T08:00:42","date_gmt":"2021-07-16T08:00:42","guid":{"rendered":"http:\/\/tribchem.it\/?page_id=1594"},"modified":"2025-07-24T14:43:02","modified_gmt":"2025-07-24T14:43:02","slug":"high-throughput-screening-of-bulk-materials","status":"publish","type":"page","link":"https:\/\/tribchem.it\/?page_id=1594","title":{"rendered":"Elemental Solids"},"content":{"rendered":"\t\t<div data-elementor-type=\"wp-page\" data-elementor-id=\"1594\" class=\"elementor elementor-1594\">\n\t\t\t\t\t\t<section class=\"elementor-section elementor-top-section elementor-element elementor-element-444e7cb elementor-section-boxed elementor-section-height-default elementor-section-height-default\" data-id=\"444e7cb\" data-element_type=\"section\" data-e-type=\"section\">\n\t\t\t\t\t\t<div class=\"elementor-container elementor-column-gap-default\">\n\t\t\t\t\t<div class=\"elementor-column elementor-col-100 elementor-top-column elementor-element elementor-element-7657b2b\" data-id=\"7657b2b\" data-element_type=\"column\" data-e-type=\"column\">\n\t\t\t<div class=\"elementor-widget-wrap elementor-element-populated\">\n\t\t\t\t\t\t<div class=\"elementor-element elementor-element-2d9c918 elementor-widget elementor-widget-text-editor\" data-id=\"2d9c918\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<span style=\"font-family: verdana, geneva, sans-serif;\">Main properties of homogeneous solids as obtained by means of first principle high throughput calculations are reported. The\u00a0<span style=\"color: #bb2e29;\"><a style=\"color: #bb2e29;\" href=\"https:\/\/www.vasp.at\" target=\"_blank\" rel=\"noopener\">Vienna Ab Initio Simulation Package (VASP)<\/a><\/span>, <span style=\"color: #bb2e29;\"><a style=\"color: #bb2e29;\" href=\"https:\/\/pymatgen.org\" target=\"_blank\" rel=\"noopener\">pymatgen<\/a><\/span>, <span style=\"color: #bb2e29;\"><a style=\"color: #bb2e29;\" href=\"https:\/\/atomate.org\" target=\"_blank\" rel=\"noopener\">atomate<\/a><\/span>, and the <span style=\"color: #bb2e29;\"><a style=\"color: #bb2e29;\" href=\"https:\/\/materialsproject.github.io\/fireworks\/\" target=\"_blank\" rel=\"noopener\">FireWorks <\/a><\/span>platform are used.<\/span>\n\n<!--<span style=\"font-family: verdana, geneva, sans-serif;\">The PDF version of the table can be downloaded\u00a0<span style=\"color: #bb2e29;\"><a style=\"color: #bb2e29;\" href=\"https:\/\/tribchem.it\/wp-content\/uploads\/2021\/07\/bulk_elements.pdf\" target=\"_blank\" rel=\"noopener\">here<\/a><\/span>.<\/span>-->\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/section>\n\t\t\t\t<section class=\"elementor-section elementor-top-section elementor-element elementor-element-60ba7aa elementor-section-boxed elementor-section-height-default elementor-section-height-default\" data-id=\"60ba7aa\" data-element_type=\"section\" data-e-type=\"section\">\n\t\t\t\t\t\t<div class=\"elementor-container elementor-column-gap-default\">\n\t\t\t\t\t<div class=\"elementor-column elementor-col-100 elementor-top-column elementor-element elementor-element-c5a380d\" data-id=\"c5a380d\" data-element_type=\"column\" data-e-type=\"column\">\n\t\t\t<div class=\"elementor-widget-wrap elementor-element-populated\">\n\t\t\t\t\t\t<div class=\"elementor-element elementor-element-2ef7568 elementor-widget elementor-widget-text-editor\" data-id=\"2ef7568\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<!DOCTYPE html>\n<html>\n<head>\n  <style>\n    body {\n      margin: 2rem;\n    }\n    h1 {\n      text-align: center;\n      margin-bottom: 2rem;\n    }\n    table {\n      width: 100%;\n      font-size: 0.9rem;\n      border-collapse: collapse;\n    }\n    th, td {\n      text-align: center;\n      padding: 0.5rem;\n      border-bottom: 1px solid #ccc;\n    }\n    th {\n      font-weight: bold;\n    }\n    tr:nth-child(even) {\n      background-color: #f9f9f9;\n    }\n  <\/style>\n<h1 style=\"text-align: center;\"><span style=\"font-size: 24pt;\">ELEMENTAL BULKS<\/span><\/h1>\n<table>\n<thead>\n<tr>\n<th>Element<\/th>\n<th>Material ID<\/th>\n<th>Space Group<\/th>\n<th>Crystal System<\/th>\n<th>Lattice constant (\u00c5)<\/th>\n<th>Bulk Modulus (GPa)<\/th>\n<th>Ecut (eV)<\/th>\n<th>K-points<\/th>\n<\/tr>\n<\/thead>\n<tbody>\n<tr>\n<td>Li<\/td>\n<td>mp-135<\/td>\n<td>Im-3m<\/td>\n<td>bcc<\/td>\n<td>3.439<\/td>\n<td>14.23<\/td>\n<td>525.0<\/td>\n<td>16, 16, 16 (4.7)<\/td>\n<\/tr>\n<tr>\n<td>Be<\/td>\n<td>mp-87<\/td>\n<td>P6\u2083\/mmc<\/td>\n<td>hcp<\/td>\n<td>2.263, 3.575<\/td>\n<td>124.85<\/td>\n<td>300.0<\/td>\n<td>15 15 9 (4.6)<\/td>\n<\/tr>\n<tr>\n<td>C<\/td>\n<td>mp-66<\/td>\n<td>Fd-3m<\/td>\n<td>fcc<\/td>\n<td>3.573<\/td>\n<td>430.29<\/td>\n<td>400.0<\/td>\n<td>12, 12, 12 (3.3)<\/td>\n<\/tr>\n<tr>\n<td>Na<\/td>\n<td>mp-127<\/td>\n<td>Im-3m<\/td>\n<td>bcc<\/td>\n<td>4.193<\/td>\n<td>7.98<\/td>\n<td>300.0<\/td>\n<td>22, 22, 22 (5.2)<\/td>\n<\/tr>\n<tr>\n<td>Mg<\/td>\n<td>mp-153<\/td>\n<td>P6\u2083\/mmc<\/td>\n<td>hcp<\/td>\n<td>3.208, 5.135<\/td>\n<td>35.66<\/td>\n<td>400.0<\/td>\n<td>15 15 8 (6.2)<\/td>\n<\/tr>\n<tr>\n<td>Al<\/td>\n<td>mp-134<\/td>\n<td>Fm-3m<\/td>\n<td>fcc<\/td>\n<td>4.045<\/td>\n<td>76.93<\/td>\n<td>275.0<\/td>\n<td>26, 26, 26 (6.4)<\/td>\n<\/tr>\n<tr>\n<td>Si<\/td>\n<td>mp-149<\/td>\n<td>Fm-3m<\/td>\n<td>fcc<\/td>\n<td>5.473<\/td>\n<td>87.66<\/td>\n<td>225.0<\/td>\n<td>20, 20, 20 (3.6)<\/td>\n<\/tr>\n<tr>\n<td>K<\/td>\n<td>mp-58<\/td>\n<td>Im-3m<\/td>\n<td>bcc<\/td>\n<td>5.281<\/td>\n<td>3.48<\/td>\n<td>275.0<\/td>\n<td>29, 29, 29 (5.4)<\/td>\n<\/tr>\n<tr>\n<td>Ca<\/td>\n<td>mp-45<\/td>\n<td>Fm-3m<\/td>\n<td>fcc<\/td>\n<td>5.533<\/td>\n<td>17.31<\/td>\n<td>300.0<\/td>\n<td>20, 20, 20 (3.6)<\/td>\n<\/tr>\n<tr>\n<td>Sc<\/td>\n<td>mp-67<\/td>\n<td>P6\u2083\/mmc<\/td>\n<td>hcp<\/td>\n<td>3.319, 5.178<\/td>\n<td>53.49<\/td>\n<td>250.0<\/td>\n<td>9 9 5 (3.7)<\/td>\n<\/tr>\n<tr>\n<td>Ti<\/td>\n<td>mp-46<\/td>\n<td>P6\u2083\/mmc<\/td>\n<td>hcp<\/td>\n<td>2.935, 4.659<\/td>\n<td>112.17<\/td>\n<td>250.0<\/td>\n<td>9 9 5 (3.3)<\/td>\n<\/tr>\n<tr>\n<td>V<\/td>\n<td>mp-146<\/td>\n<td>Im-3m<\/td>\n<td>bcc<\/td>\n<td>2.998<\/td>\n<td>181.76<\/td>\n<td>300.0<\/td>\n<td>15, 15, 15 (5.1)<\/td>\n<\/tr>\n<tr>\n<td>Cr<\/td>\n<td>mp-90<\/td>\n<td>Im-3m<\/td>\n<td>bcc<\/td>\n<td>3.309<\/td>\n<td>179.08<\/td>\n<td>300.0<\/td>\n<td>12, 12, 12 (3.7)<\/td>\n<\/tr>\n<tr>\n<td>Mn<\/td>\n<td>mp-35<\/td>\n<td>I-43m<\/td>\n<td>cubic<\/td>\n<td>3.309<\/td>\n<td>275.36<\/td>\n<td>350.0<\/td>\n<td>5 5 5 (3.9)<\/td>\n<\/tr>\n<tr>\n<td>Fe<\/td>\n<td>mp-13<\/td>\n<td>Im-3m<\/td>\n<td>bcc<\/td>\n<td>2.831<\/td>\n<td>178.45<\/td>\n<td>325.0<\/td>\n<td>11, 11, 11 (3.9)<\/td>\n<\/tr>\n<tr>\n<td>Co<\/td>\n<td>mp-54<\/td>\n<td>P6\u2083\/mmc<\/td>\n<td>hcp<\/td>\n<td>2.492, 4.02<\/td>\n<td>211.62<\/td>\n<td>300.0<\/td>\n<td>11 11 6 (3.5)<\/td>\n<\/tr>\n<tr>\n<td>Ni<\/td>\n<td>mp-23<\/td>\n<td>Fm-3m<\/td>\n<td>fcc<\/td>\n<td>3.521<\/td>\n<td>197.37<\/td>\n<td>400.0<\/td>\n<td>12, 12, 12 (3.3)<\/td>\n<\/tr>\n<tr>\n<td>Cu<\/td>\n<td>mp-30<\/td>\n<td>Fm-3m<\/td>\n<td>fcc<\/td>\n<td>3.633<\/td>\n<td>140.07<\/td>\n<td>375.0<\/td>\n<td>13, 13, 13 (3.7)<\/td>\n<\/tr>\n<tr>\n<td>Zn<\/td>\n<td>mp-79<\/td>\n<td>P6\u2083\/mmc<\/td>\n<td>hcp<\/td>\n<td>2.625, 5.203<\/td>\n<td>72.67<\/td>\n<td>275.0<\/td>\n<td>16 16 7 (5.5)<\/td>\n<\/tr>\n<tr>\n<td>Ge<\/td>\n<td>mp-32<\/td>\n<td>Fd-3m<\/td>\n<td>fcc<\/td>\n<td>5.761<\/td>\n<td>58.65<\/td>\n<td>275.0<\/td>\n<td>28, 28, 28 (4.8)<\/td>\n<\/tr>\n<tr>\n<td>Rb<\/td>\n<td>mp-70<\/td>\n<td>Im-3m<\/td>\n<td>bcc<\/td>\n<td>5.677<\/td>\n<td>2.86<\/td>\n<td>225.0<\/td>\n<td>33, 33, 33 (5.8)<\/td>\n<\/tr>\n<tr>\n<td>Sr<\/td>\n<td>mp-76<\/td>\n<td>Fm-3m<\/td>\n<td>fcc<\/td>\n<td>6.019<\/td>\n<td>11.61<\/td>\n<td>225.0<\/td>\n<td>27, 27, 27 (4.5)<\/td>\n<\/tr>\n<tr>\n<td>Y<\/td>\n<td>mp-112<\/td>\n<td>P6\u2083\/mmc<\/td>\n<td>hcp<\/td>\n<td>3.658, 5.664<\/td>\n<td>40.35<\/td>\n<td>275.0<\/td>\n<td>11 11 6 (5.1)<\/td>\n<\/tr>\n<tr>\n<td>Zr<\/td>\n<td>mp-131<\/td>\n<td>P6\u2083\/mmc<\/td>\n<td>hcp<\/td>\n<td>3.239, 5.172<\/td>\n<td>93.89<\/td>\n<td>250.0<\/td>\n<td>8 8 5 (3.3)<\/td>\n<\/tr>\n<tr>\n<td>Nb<\/td>\n<td>mp-75<\/td>\n<td>Im-3m<\/td>\n<td>bcc<\/td>\n<td>3.32<\/td>\n<td>173.68<\/td>\n<td>200.0<\/td>\n<td>18, 18, 18 (5.3)<\/td>\n<\/tr>\n<tr>\n<td>Mo<\/td>\n<td>mp-129<\/td>\n<td>Im-3m<\/td>\n<td>bcc<\/td>\n<td>3.16<\/td>\n<td>257.98<\/td>\n<td>250.0<\/td>\n<td>18, 18, 18 (5.7)<\/td>\n<\/tr>\n<tr>\n<td>Tc<\/td>\n<td>mp-113<\/td>\n<td>P6\u2083\/mmc<\/td>\n<td>hcp<\/td>\n<td>2.75, 4.404<\/td>\n<td>297.99<\/td>\n<td>275.0<\/td>\n<td>10 10 5 (3.5)<\/td>\n<\/tr>\n<tr>\n<td>Ru<\/td>\n<td>mp-33<\/td>\n<td>P6\u2083\/mmc<\/td>\n<td>hcp<\/td>\n<td>2.72, 4.294<\/td>\n<td>310.38<\/td>\n<td>275.0<\/td>\n<td>14 14 8 (4.9)<\/td>\n<\/tr>\n<tr>\n<td>Rh<\/td>\n<td>mp-74<\/td>\n<td>Fm-3m<\/td>\n<td>fcc<\/td>\n<td>3.83<\/td>\n<td>254.79<\/td>\n<td>275.0<\/td>\n<td>16, 16, 16 (4.3)<\/td>\n<\/tr>\n<tr>\n<td>Pd<\/td>\n<td>mp-2<\/td>\n<td>Fm-3m<\/td>\n<td>fcc<\/td>\n<td>3.943<\/td>\n<td>163.92<\/td>\n<td>275.0<\/td>\n<td>19, 19, 19 (4.8)<\/td>\n<\/tr>\n<tr>\n<td>Ag<\/td>\n<td>mp-124<\/td>\n<td>Fm-3m<\/td>\n<td>fcc<\/td>\n<td>4.149<\/td>\n<td>89.27<\/td>\n<td>300.0<\/td>\n<td>17, 17, 17 (4.2)<\/td>\n<\/tr>\n<tr>\n<td>Cd<\/td>\n<td>mp-94<\/td>\n<td>P6\u2083\/mmc<\/td>\n<td>hcp<\/td>\n<td>3.009, 5.944<\/td>\n<td>42.96<\/td>\n<td>275.0<\/td>\n<td>16 16 7 (6.3)<\/td>\n<\/tr>\n<tr>\n<td>Cs<\/td>\n<td>mp-1<\/td>\n<td>Im-3m<\/td>\n<td>bcc<\/td>\n<td>6.158<\/td>\n<td>2.08<\/td>\n<td>225.0<\/td>\n<td>39, 39, 39 (6.3)<\/td>\n<\/tr>\n<tr>\n<td>Ba<\/td>\n<td>mp-122<\/td>\n<td>Im-3m<\/td>\n<td>bcc<\/td>\n<td>5.029<\/td>\n<td>8.89<\/td>\n<td>225.0<\/td>\n<td>23, 23, 23 (4.6)<\/td>\n<\/tr>\n<tr>\n<td>La<\/td>\n<td>mp-26<\/td>\n<td>P6\u2083\/mmc<\/td>\n<td>hcp<\/td>\n<td>3.772, 12.067<\/td>\n<td>25.41<\/td>\n<td>225.0<\/td>\n<td>8 8 3 (3.9)<\/td>\n<\/tr>\n<tr>\n<td>Nd<\/td>\n<td>mp-123<\/td>\n<td>P6\u2083\/mmc<\/td>\n<td>hcp<\/td>\n<td>3.708, 11.915<\/td>\n<td>33.85<\/td>\n<td>225.0<\/td>\n<td>9 9 3 (4.1)<\/td>\n<\/tr>\n<tr>\n<td>Pm<\/td>\n<td>mp-867200<\/td>\n<td>P6\u2083\/mmc<\/td>\n<td>hcp<\/td>\n<td>3.675, 11.826<\/td>\n<td>35.5<\/td>\n<td>175.0<\/td>\n<td>9 9 3 (4.1)<\/td>\n<\/tr>\n<tr>\n<td>Gd<\/td>\n<td>mp-155<\/td>\n<td>P6\u2083\/mmc<\/td>\n<td>hcp<\/td>\n<td>3.65, 5.828<\/td>\n<td>34.58<\/td>\n<td>250.0<\/td>\n<td>7 7 4 (3.1)<\/td>\n<\/tr>\n<tr>\n<td>Tb<\/td>\n<td>mp-18<\/td>\n<td>P6\u2083\/mmc<\/td>\n<td>hcp<\/td>\n<td>3.637, 5.658<\/td>\n<td>39.32<\/td>\n<td>225.0<\/td>\n<td>13 13 8 (6.4)<\/td>\n<\/tr>\n<tr>\n<td>Dy<\/td>\n<td>mp-88<\/td>\n<td>P6\u2083\/mmc<\/td>\n<td>hcp<\/td>\n<td>3.624, 5.613<\/td>\n<td>40.7<\/td>\n<td>225.0<\/td>\n<td>12 12 7 (5.5)<\/td>\n<\/tr>\n<tr>\n<td>Ho<\/td>\n<td>mp-144<\/td>\n<td>P6\u2083\/mmc<\/td>\n<td>hcp<\/td>\n<td>3.608, 5.576<\/td>\n<td>42.11<\/td>\n<td>225.0<\/td>\n<td>12 12 7 (5.5)<\/td>\n<\/tr>\n<tr>\n<td>Er<\/td>\n<td>mp-99<\/td>\n<td>P6\u2083\/mmc<\/td>\n<td>hcp<\/td>\n<td>3.587, 5.546<\/td>\n<td>43.82<\/td>\n<td>225.0<\/td>\n<td>12 12 7 (5.5)<\/td>\n<\/tr>\n<tr>\n<td>Tm<\/td>\n<td>mp-143<\/td>\n<td>P6\u2083\/mmc<\/td>\n<td>hcp<\/td>\n<td>3.566, 5.519<\/td>\n<td>45.14<\/td>\n<td>200.0<\/td>\n<td>9 9 6 (4.4)<\/td>\n<\/tr>\n<tr>\n<td>Yb<\/td>\n<td>mp-162<\/td>\n<td>Fm-3m<\/td>\n<td>fcc<\/td>\n<td>5.418<\/td>\n<td>15.33<\/td>\n<td>200.0<\/td>\n<td>24, 24, 24 (4.5)<\/td>\n<\/tr>\n<tr>\n<td>Lu<\/td>\n<td>mp-145<\/td>\n<td>P6\u2083\/mmc<\/td>\n<td>hcp<\/td>\n<td>3.524, 5.47<\/td>\n<td>47.03<\/td>\n<td>225.0<\/td>\n<td>10 10 6 (4.4)<\/td>\n<\/tr>\n<tr>\n<td>Hf<\/td>\n<td>mp-103<\/td>\n<td>P6\u2083\/mmc<\/td>\n<td>hcp<\/td>\n<td>3.199, 5.076<\/td>\n<td>108.8<\/td>\n<td>225.0<\/td>\n<td>8 8 4 (3.1)<\/td>\n<\/tr>\n<tr>\n<td>Ta<\/td>\n<td>mp-50<\/td>\n<td>Im-3m<\/td>\n<td>bcc<\/td>\n<td>3.322<\/td>\n<td>194.02<\/td>\n<td>200.0<\/td>\n<td>19, 19, 19 (5.7)<\/td>\n<\/tr>\n<tr>\n<td>W<\/td>\n<td>mp-91<\/td>\n<td>Im-3m<\/td>\n<td>bcc<\/td>\n<td>3.186<\/td>\n<td>301.55<\/td>\n<td>225.0<\/td>\n<td>25, 25, 25 (7.9)<\/td>\n<\/tr>\n<tr>\n<td>Re<\/td>\n<td>mp-8<\/td>\n<td>P6\u2083\/mmc<\/td>\n<td>hcp<\/td>\n<td>2.777, 4.491<\/td>\n<td>364.4<\/td>\n<td>275.0<\/td>\n<td>9 9 5 (3.1)<\/td>\n<\/tr>\n<tr>\n<td>Os<\/td>\n<td>mp-49<\/td>\n<td>P6\u2083\/mmc<\/td>\n<td>hcp<\/td>\n<td>2.757, 4.354<\/td>\n<td>402.6<\/td>\n<td>250.0<\/td>\n<td>13 13 8 (4.9)<\/td>\n<\/tr>\n<tr>\n<td>Ir<\/td>\n<td>mp-101<\/td>\n<td>Fm-3m<\/td>\n<td>fcc<\/td>\n<td>3.872<\/td>\n<td>349.0<\/td>\n<td>225.0<\/td>\n<td>29, 29, 29 (7.5)<\/td>\n<\/tr>\n<tr>\n<td>Pt<\/td>\n<td>mp-126<\/td>\n<td>Fm-3m<\/td>\n<td>fcc<\/td>\n<td>3.968<\/td>\n<td>247.15<\/td>\n<td>250.0<\/td>\n<td>23, 23, 23 (5.9)<\/td>\n<\/tr>\n<tr>\n<td>Au<\/td>\n<td>mp-81<\/td>\n<td>Fm-3m<\/td>\n<td>fcc<\/td>\n<td>4.158<\/td>\n<td>137.47<\/td>\n<td>275.0<\/td>\n<td>21, 21, 21 (5)<\/td>\n<\/tr>\n<tr>\n<td>Tl<\/td>\n<td>mp-82<\/td>\n<td>P6\u2083\/mmc<\/td>\n<td>hcp<\/td>\n<td>3.55, 5.74<\/td>\n<td>27.0<\/td>\n<td>250.0<\/td>\n<td>12 12 6 (5.4)<\/td>\n<\/tr>\n<tr>\n<td>Pb<\/td>\n<td>mp-20483<\/td>\n<td>Fm-3m<\/td>\n<td>fcc<\/td>\n<td>5.039<\/td>\n<td>39.81<\/td>\n<td>250.0<\/td>\n<td>31, 31, 31 (6.1)<\/td>\n<\/tr>\n<tr>\n<td>Ac<\/td>\n<td>mp-10018<\/td>\n<td>Fm-3m<\/td>\n<td>fcc<\/td>\n<td>5.675<\/td>\n<td>23.73<\/td>\n<td>175.0<\/td>\n<td>24, 24, 24 (4.2)<\/td>\n<\/tr>\n<tr>\n<td>Th<\/td>\n<td>mp-37<\/td>\n<td>Fm-3m<\/td>\n<td>fcc<\/td>\n<td>5.056<\/td>\n<td>55.89<\/td>\n<td>250.0<\/td>\n<td>45, 45, 45 (8.9)<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/section>\n\t\t\t\t<section class=\"elementor-section elementor-top-section elementor-element elementor-element-ba53364 elementor-section-boxed elementor-section-height-default elementor-section-height-default\" data-id=\"ba53364\" data-element_type=\"section\" data-e-type=\"section\">\n\t\t\t\t\t\t<div class=\"elementor-container elementor-column-gap-default\">\n\t\t\t\t\t<div class=\"elementor-column elementor-col-100 elementor-top-column elementor-element elementor-element-7beb4af\" data-id=\"7beb4af\" data-element_type=\"column\" data-e-type=\"column\">\n\t\t\t<div class=\"elementor-widget-wrap elementor-element-populated\">\n\t\t\t\t\t\t<div class=\"elementor-element elementor-element-87b8f59 elementor-widget elementor-widget-text-editor\" data-id=\"87b8f59\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p style=\"font-family: verdana, geneva, sans-serif;\">Notes:<\/p>\n<p style=\"font-family: verdana, geneva, sans-serif;\">&#8211; Most of the Material IDs correspond to the Materials Project IDs reachable at <a href=\"https:\/\/materialsproject.org\">Materials Project site<\/a>.<\/p>\n<p style=\"font-family: verdana, geneva, sans-serif;\">&#8211; The\u00a0Perdew\u2013Burke\u2013Ernzerhof (PBE) for the\u00a0Generalized Gradient Approximation (GGA) of the exchange-correlation functional is used (John P. Perdew, Kieron Burke, and Matthias Ernzerhof Phys. Rev. Lett. 77, 3865 (1996)).<\/p>\n<p style=\"font-family: verdana, geneva, sans-serif;\">&#8211; The lattice constants reported for the hexagonal crystals correspond to the in plane (a) and vertical (c) cell edges. They are obtained with a variable cell relaxation.<\/p>\n<p style=\"font-family: verdana, geneva, sans-serif;\">&#8211; The bulk moduli is calculated as the second derivative of the total energy with respect to the lattice constant by fitting the Birch-Murnaghan equation of state.<\/p>\n<p style=\"font-family: verdana, geneva, sans-serif;\">&#8211; The energy cutoff is converged with respect to the equilibrium volume and the bulk modulus using subsequent fits to the Birch-Murnaghan equation of states with increasing energy cutoff.<\/p>\n<p style=\"font-family: verdana, geneva, sans-serif;\">&#8211; The k-points mesh is converged with respect to the total energy of the systems. In the table, the optimal Monkhorst-Pack grid and the corresponding k-points density are reported (H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976)).<\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/section>\n\t\t\t\t<\/div>\n\t\t","protected":false},"excerpt":{"rendered":"<p>Main properties of homogeneous solids as obtained by means of first principle high throughput calculations are reported. The\u00a0Vienna Ab Initio Simulation Package (VASP), pymatgen, atomate, and the FireWorks platform are used. ELEMENTAL BULKS Element Material ID Space Group Crystal System Lattice constant (\u00c5) Bulk Modulus (GPa) Ecut (eV) K-points Li mp-135 Im-3m bcc 3.439 14.23&hellip; <br \/> <a class=\"read-more\" href=\"https:\/\/tribchem.it\/?page_id=1594\">Read more<\/a><\/p>\n","protected":false},"author":4,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"_monsterinsights_skip_tracking":false,"_monsterinsights_sitenote_active":false,"_monsterinsights_sitenote_note":"","_monsterinsights_sitenote_category":0,"footnotes":""},"class_list":["post-1594","page","type-page","status-publish","hentry"],"aioseo_notices":[],"_links":{"self":[{"href":"https:\/\/tribchem.it\/index.php?rest_route=\/wp\/v2\/pages\/1594","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/tribchem.it\/index.php?rest_route=\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/tribchem.it\/index.php?rest_route=\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/tribchem.it\/index.php?rest_route=\/wp\/v2\/users\/4"}],"replies":[{"embeddable":true,"href":"https:\/\/tribchem.it\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=1594"}],"version-history":[{"count":91,"href":"https:\/\/tribchem.it\/index.php?rest_route=\/wp\/v2\/pages\/1594\/revisions"}],"predecessor-version":[{"id":3927,"href":"https:\/\/tribchem.it\/index.php?rest_route=\/wp\/v2\/pages\/1594\/revisions\/3927"}],"wp:attachment":[{"href":"https:\/\/tribchem.it\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=1594"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}