<?xml version="1.0" encoding="UTF-8"?>
<?xml-stylesheet type="text/xsl" href="jarvisdft.xsl"?>
<basic_info><convergence_info><converged_encut>800</converged_encut><converged_kpoint_length>20</converged_kpoint_length><kp_values>'5,10,15,20,25,30,35,40,45'</kp_values><kp_based_energies>'-6.72998703,-7.02916907,-7.03050142,-7.03065462,-7.03061256,-7.03062006,-7.03062923,-7.03062736,-7.03061884'</kp_based_energies><encut_values>'500,550,600,650,700,750,800,850,900,950,1000,1050'</encut_values><encut_based_energies>'-7.02908876,-7.02916907,-7.02968348,-7.02862463,-7.02797939,-7.02663913,-7.02628512,-7.02609982,-7.02602574,-7.02611444,-7.02629293,-7.02656416'</encut_based_energies></convergence_info>
<wannier_band_comparison></wannier_band_comparison>
<vacancy_formation_energy></vacancy_formation_energy>
<raman_dat><frequencies>"467.21173,467.21173,467.21173,360.28783,360.28783,360.28783,350.39409,350.39409,350.39409,350.39409,350.39409,350.39409,310.59657,310.59657,310.59657,247.28478,247.28478,247.28478,247.28478,247.28478,247.28478,1.85683,1.85683,1.85683"</frequencies><activity>"2e-07,0.0,1e-07,0.0,0.0,0.0,3e-07,2e-07,1e-07,5e-07,4e-07,6e-07,0.0,2e-07,0.0,4e-07,1e-07,3e-07,1e-07,2e-07,2e-07,1e-07,1e-07,1e-07"</activity><alpha>"0.0,0.0,-3.18e-05,2.07e-05,2.07e-05,2.07e-05,3.1e-05,-6.21e-05,3.1e-05,-3.1e-05,-0.0,-6.21e-05,0.0,5.92e-05,0.0,2.18e-05,2.18e-05,-2.18e-05,0.0,4.37e-05,0.0,2.37e-05,-4.75e-05,4.75e-05"</alpha><beta2>"0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1e-07,1e-07,1e-07,0.0,0.0,0.0,1e-07,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0"</beta2><indices>"0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1e-07,1e-07,1e-07,0.0,0.0,0.0,1e-07,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0"</indices><max_raman_mode>467.21</max_raman_mode></raman_dat>
<main_relax_info><source_folder>/rk2/knc6/JARVIS-DFT/TE-bulk/mp-1138_bulk_PBEBO</source_folder><see_also>'https://www.materialsproject.org/materials/mp-1138'</see_also><tmp_source_folder>'/rk2/knc6/JARVIS-DFT/TE-bulk/mp-1138_bulk_PBEBO'</tmp_source_folder><id_file>JARVIS-ID</id_file><tmp_id_file>'JARVIS-ID'</tmp_id_file><ehull></ehull><data_source>JARVIS-DFT-VASP</data_source><tmp_data_source>'JARVIS-DFT-VASP'</tmp_data_source><material_type>bulk</material_type><tmp_material_type>'bulk'</tmp_material_type><exfoliation_energy></exfoliation_energy><magmom>0.0</magmom><XRD><two_thetas>"38.847308009445015,38.84746068832982,38.847501642926986,45.16292522789576,45.16309650642358,65.78321596498533,65.78355915682528,65.78361549163492,65.7836923321556,79.10505176677653,79.10507792705235,79.10537050308753,79.10542282358081,83.38014979113592,83.38053543227335,83.38063887685094,100.34804387467261,100.34853773294253,118.32851660029715,118.32908977021427,118.32920650593654,118.32950371529284,118.32962045146981,140.3031645055779,140.30324494318944,140.3041152859929,140.30444444362843,140.30463460330833,140.30468576336543,140.30495636451624,172.1446117753733,172.14498769904105,172.1484921637961,172.1490563329622,172.1512968551573,172.15172426809949,172.15204935681328,172.15299008472627"</two_thetas><d_hkls>"2.318204275916793,2.318195516609871,2.3181931670245897,2.007621897652013,2.0076146822223526,1.4196076204537065,1.4196010464026252,1.419599967281682,1.4195984953669716,1.210643449640801,1.2106431149912256,1.2106393722935433,1.2106387030014332,1.1591021379583966,1.1590977583049356,1.1590965835122948,1.0038109488260065,1.0038073411111763,0.8978381157469427,0.8978354348823853,0.897834888883811,0.8978334987776744,0.8978329527826322,0.8196095766300121,0.8196093689510084,0.8196071218764861,0.8196062720639586,0.8196057811174272,0.8196056490349573,0.8196049504139006,0.7727349326845815,0.7727347586389312,0.7727331365409705,0.7727328754743595,0.772731838869957,0.7727316411561128,0.7727314907829548,0.7727310556748633"</d_hkls><intensities>"10.131914992680757,5.065887416185934,5.065868618057828,18.05136464262288,9.025564899392318,2.2701594727030674,4.540228141077679,4.540213235801042,2.270096452572815,0.5524666611868431,0.5524659863807421,0.5524584394572095,1.104914179763971,1.9108598914496224,0.9554156398671969,0.955411802524566,1.2011304123981057,0.6005604792523851,1.0899571490734512,1.0899596210385754,1.0899601245367718,2.179922813012794,1.0899619100555142,1.4516266053395765,1.4516291556602823,1.451656751176799,1.4516671879911072,0.7258366088012133,1.451674839805002,0.7258417101066468,1.6608975933562269,3.3219537153294465,1.6617161472905648,1.6618352242154428,0.8311541457493642,1.6623985668451122,0.831233618267837,1.6626659820729786"</intensities></XRD><id>JVASP-1130</id><download_files>"FD-ELAST,JVASP-1130.zip,https://ndownloader.figshare.com/files/22975634;DFPT,JVASP-1130.zip,https://ndownloader.figshare.com/files/22941884;OPT-LOPTICS,JVASP-1130.zip,https://ndownloader.figshare.com/files/24036086;OPT-Bandst,JVASP-1130.zip,https://ndownloader.figshare.com/files/23713556;TBMBJ,JVASP-1130.zip,https://ndownloader.figshare.com/files/23572220;DFT-SCF,JVASP-1130.zip,https://ndownloader.figshare.com/files/23127464;"</download_files><tmp_id>"JVASP-1130"</tmp_id><formula>LiF</formula><tmp_formula>"LiF"</tmp_formula><elements>Li,F</elements><tmp_elements>"Li,F"</tmp_elements><number_uniq_species>2</number_uniq_species><method>OptB88vdW</method><tmp_method>"OptB88vdW"</tmp_method><formation_energy>-3.15454</formation_energy><relaxed_energy>-3.51807</relaxed_energy><spacegroup_number>225</spacegroup_number><point_group_symbol>m-3m</point_group_symbol><spg_space_group_symbol>Fm-3m</spg_space_group_symbol><crys_system>cubic</crys_system><a_conv>4.02</a_conv><b_conv>4.02</b_conv><c_conv>4.02</c_conv><alpha_conv>90.0</alpha_conv><beta_conv>90.0</beta_conv><gamma_conv>90.0</gamma_conv><a_prim>2.84</a_prim><b_prim>2.84</b_prim><c_prim>2.84</c_prim><alpha_prim>60.0</alpha_prim><beta_prim>60.0</beta_prim><gamma_prim>60.0</gamma_prim><prim_natoms>2</prim_natoms><conv_natoms>8</conv_natoms><density>2.662</density><magnetization>"Li,0.000,0.000,0.000,0.0,0.000;F,0.000,0.000,0.000,0.0,0.000"</magnetization><total_charge>"Li,2.021,0.066,0.000,0.0,2.087;F,1.727,4.422,0.000,0.0,6.148"</total_charge><volume>16.183</volume><packing_fr>0.821</packing_fr><xyz>"216\n12.04569 0.0 0.0 0.0 12.04569 0.0 0.0 0.0 12.04569\nLi -5.019 -5.019 1.0038\nLi -5.019 -5.019 5.019\nLi -5.019 -5.019 9.0343\nLi -5.019 -1.0038 1.0038\nLi -5.019 -1.0038 5.019\nLi -5.019 -1.0038 9.0343\nLi -5.019 3.0114 1.0038\nLi -5.019 3.0114 5.019\nLi -5.019 3.0114 9.0343\nLi -1.0038 -5.019 1.0038\nLi -1.0038 -5.019 5.019\nLi -1.0038 -5.019 9.0343\nLi -1.0038 -1.0038 1.0038\nLi -1.0038 -1.0038 5.019\nLi -1.0038 -1.0038 9.0343\nLi -1.0038 3.0114 1.0038\nLi -1.0038 3.0114 5.019\nLi -1.0038 3.0114 9.0343\nLi 3.0114 -5.019 1.0038\nLi 3.0114 -5.019 5.019\nLi 3.0114 -5.019 9.0343\nLi 3.0114 -1.0038 1.0038\nLi 3.0114 -1.0038 5.019\nLi 3.0114 -1.0038 9.0343\nLi 3.0114 3.0114 1.0038\nLi 3.0114 3.0114 5.019\nLi 3.0114 3.0114 9.0343\nF -5.019 -3.0114 1.0038\nF -5.019 -3.0114 5.019\nF -5.019 -3.0114 9.0343\nF -5.019 1.0038 1.0038\nF -5.019 1.0038 5.019\nF -5.019 1.0038 9.0343\nF -5.019 5.019 1.0038\nF -5.019 5.019 5.019\nF -5.019 5.019 9.0343\nF -1.0038 -3.0114 1.0038\nF -1.0038 -3.0114 5.019\nF -1.0038 -3.0114 9.0343\nF -1.0038 1.0038 1.0038\nF -1.0038 1.0038 5.019\nF -1.0038 1.0038 9.0343\nF -1.0038 5.019 1.0038\nF -1.0038 5.019 5.019\nF -1.0038 5.019 9.0343\nF 3.0114 -3.0114 1.0038\nF 3.0114 -3.0114 5.019\nF 3.0114 -3.0114 9.0343\nF 3.0114 1.0038 1.0038\nF 3.0114 1.0038 5.019\nF 3.0114 1.0038 9.0343\nF 3.0114 5.019 1.0038\nF 3.0114 5.019 5.019\nF 3.0114 5.019 9.0343\nLi -5.019 -3.0114 3.0114\nLi -5.019 -3.0114 7.0267\nLi -5.019 -3.0114 11.0419\nLi -5.019 1.0038 3.0114\nLi -5.019 1.0038 7.0267\nLi -5.019 1.0038 11.0419\nLi -5.019 5.019 3.0114\nLi -5.019 5.019 7.0267\nLi -5.019 5.019 11.0419\nLi -1.0038 -3.0114 3.0114\nLi -1.0038 -3.0114 7.0267\nLi -1.0038 -3.0114 11.0419\nLi -1.0038 1.0038 3.0114\nLi -1.0038 1.0038 7.0267\nLi -1.0038 1.0038 11.0419\nLi -1.0038 5.019 3.0114\nLi -1.0038 5.019 7.0267\nLi -1.0038 5.019 11.0419\nLi 3.0114 -3.0114 3.0114\nLi 3.0114 -3.0114 7.0267\nLi 3.0114 -3.0114 11.0419\nLi 3.0114 1.0038 3.0114\nLi 3.0114 1.0038 7.0267\nLi 3.0114 1.0038 11.0419\nLi 3.0114 5.019 3.0114\nLi 3.0114 5.019 7.0267\nLi 3.0114 5.019 11.0419\nF -5.019 -5.019 3.0114\nF -5.019 -5.019 7.0267\nF -5.019 -5.019 11.0419\nF -5.019 -1.0038 3.0114\nF -5.019 -1.0038 7.0267\nF -5.019 -1.0038 11.0419\nF -5.019 3.0114 3.0114\nF -5.019 3.0114 7.0267\nF -5.019 3.0114 11.0419\nF -1.0038 -5.019 3.0114\nF -1.0038 -5.019 7.0267\nF -1.0038 -5.019 11.0419\nF -1.0038 -1.0038 3.0114\nF -1.0038 -1.0038 7.0267\nF -1.0038 -1.0038 11.0419\nF -1.0038 3.0114 3.0114\nF -1.0038 3.0114 7.0267\nF -1.0038 3.0114 11.0419\nF 3.0114 -5.019 3.0114\nF 3.0114 -5.019 7.0267\nF 3.0114 -5.019 11.0419\nF 3.0114 -1.0038 3.0114\nF 3.0114 -1.0038 7.0267\nF 3.0114 -1.0038 11.0419\nF 3.0114 3.0114 3.0114\nF 3.0114 3.0114 7.0267\nF 3.0114 3.0114 11.0419\nLi -3.0114 -5.019 3.0114\nLi -3.0114 -5.019 7.0267\nLi -3.0114 -5.019 11.0419\nLi -3.0114 -1.0038 3.0114\nLi -3.0114 -1.0038 7.0267\nLi -3.0114 -1.0038 11.0419\nLi -3.0114 3.0114 3.0114\nLi -3.0114 3.0114 7.0267\nLi -3.0114 3.0114 11.0419\nLi 1.0038 -5.019 3.0114\nLi 1.0038 -5.019 7.0267\nLi 1.0038 -5.019 11.0419\nLi 1.0038 -1.0038 3.0114\nLi 1.0038 -1.0038 7.0267\nLi 1.0038 -1.0038 11.0419\nLi 1.0038 3.0114 3.0114\nLi 1.0038 3.0114 7.0267\nLi 1.0038 3.0114 11.0419\nLi 5.019 -5.019 3.0114\nLi 5.019 -5.019 7.0267\nLi 5.019 -5.019 11.0419\nLi 5.019 -1.0038 3.0114\nLi 5.019 -1.0038 7.0267\nLi 5.019 -1.0038 11.0419\nLi 5.019 3.0114 3.0114\nLi 5.019 3.0114 7.0267\nLi 5.019 3.0114 11.0419\nF -3.0114 -3.0114 3.0114\nF -3.0114 -3.0114 7.0267\nF -3.0114 -3.0114 11.0419\nF -3.0114 1.0038 3.0114\nF -3.0114 1.0038 7.0267\nF -3.0114 1.0038 11.0419\nF -3.0114 5.019 3.0114\nF -3.0114 5.019 7.0267\nF -3.0114 5.019 11.0419\nF 1.0038 -3.0114 3.0114\nF 1.0038 -3.0114 7.0267\nF 1.0038 -3.0114 11.0419\nF 1.0038 1.0038 3.0114\nF 1.0038 1.0038 7.0267\nF 1.0038 1.0038 11.0419\nF 1.0038 5.019 3.0114\nF 1.0038 5.019 7.0267\nF 1.0038 5.019 11.0419\nF 5.019 -3.0114 3.0114\nF 5.019 -3.0114 7.0267\nF 5.019 -3.0114 11.0419\nF 5.019 1.0038 3.0114\nF 5.019 1.0038 7.0267\nF 5.019 1.0038 11.0419\nF 5.019 5.019 3.0114\nF 5.019 5.019 7.0267\nF 5.019 5.019 11.0419\nLi -3.0114 -3.0114 1.0038\nLi -3.0114 -3.0114 5.019\nLi -3.0114 -3.0114 9.0343\nLi -3.0114 1.0038 1.0038\nLi -3.0114 1.0038 5.019\nLi -3.0114 1.0038 9.0343\nLi -3.0114 5.019 1.0038\nLi -3.0114 5.019 5.019\nLi -3.0114 5.019 9.0343\nLi 1.0038 -3.0114 1.0038\nLi 1.0038 -3.0114 5.019\nLi 1.0038 -3.0114 9.0343\nLi 1.0038 1.0038 1.0038\nLi 1.0038 1.0038 5.019\nLi 1.0038 1.0038 9.0343\nLi 1.0038 5.019 1.0038\nLi 1.0038 5.019 5.019\nLi 1.0038 5.019 9.0343\nLi 5.019 -3.0114 1.0038\nLi 5.019 -3.0114 5.019\nLi 5.019 -3.0114 9.0343\nLi 5.019 1.0038 1.0038\nLi 5.019 1.0038 5.019\nLi 5.019 1.0038 9.0343\nLi 5.019 5.019 1.0038\nLi 5.019 5.019 5.019\nLi 5.019 5.019 9.0343\nF -3.0114 -5.019 1.0038\nF -3.0114 -5.019 5.019\nF -3.0114 -5.019 9.0343\nF -3.0114 -1.0038 1.0038\nF -3.0114 -1.0038 5.019\nF -3.0114 -1.0038 9.0343\nF -3.0114 3.0114 1.0038\nF -3.0114 3.0114 5.019\nF -3.0114 3.0114 9.0343\nF 1.0038 -5.019 1.0038\nF 1.0038 -5.019 5.019\nF 1.0038 -5.019 9.0343\nF 1.0038 -1.0038 1.0038\nF 1.0038 -1.0038 5.019\nF 1.0038 -1.0038 9.0343\nF 1.0038 3.0114 1.0038\nF 1.0038 3.0114 5.019\nF 1.0038 3.0114 9.0343\nF 5.019 -5.019 1.0038\nF 5.019 -5.019 5.019\nF 5.019 -5.019 9.0343\nF 5.019 -1.0038 1.0038\nF 5.019 -1.0038 5.019\nF 5.019 -1.0038 9.0343\nF 5.019 3.0114 1.0038\nF 5.019 3.0114 5.019\nF 5.019 3.0114 9.0343\n"</xyz><poscar_conv>"Li08F08\n1.0\n12.04569 0.0 0.0\n0.0 12.04569 0.0\n0.0 0.0 12.04569\nLi F\n108 108\nCartesian\n0.0 0.0 0.0\n2.007615 10.038075 4.01523\n2.007615 10.038075 8.03046\n6.022845 2.007615 0.0\n6.022845 2.007615 4.01523\n6.022845 2.007615 8.03046\n6.022845 6.022845 0.0\n6.022845 6.022845 4.01523\n6.022845 6.022845 8.03046\n6.022845 10.038075 0.0\n6.022845 10.038075 4.01523\n6.022845 10.038075 8.03046\n10.038075 2.007615 0.0\n10.038075 2.007615 4.01523\n10.038075 2.007615 8.03046\n10.038075 6.022845 0.0\n10.038075 6.022845 4.01523\n10.038075 6.022845 8.03046\n10.038075 10.038075 0.0\n8.03046 10.038075 10.038075\n8.03046 10.038075 6.022845\n8.03046 10.038075 2.007615\n8.03046 6.022845 10.038075\n8.03046 6.022845 6.022845\n8.03046 6.022845 2.007615\n8.03046 2.007615 10.038075\n8.03046 2.007615 2.007615\n4.01523 10.038075 10.038075\n4.01523 10.038075 6.022845\n4.01523 10.038075 2.007615\n2.007615 10.038075 0.0\n2.007615 6.022845 8.03046\n2.007615 6.022845 4.01523\n2.007615 6.022845 0.0\n10.038075 8.03046 10.038075\n10.038075 8.03046 6.022845\n10.038075 8.03046 2.007615\n10.038075 4.01523 10.038075\n10.038075 4.01523 6.022845\n10.038075 4.01523 2.007615\n10.038075 0.0 10.038075\n10.038075 0.0 6.022845\n10.038075 0.0 2.007615\n6.022845 8.03046 10.038075\n6.022845 8.03046 6.022845\n6.022845 8.03046 2.007615\n6.022845 4.01523 10.038075\n6.022845 4.01523 6.022845\n4.01523 6.022845 10.038075\n6.022845 4.01523 2.007615\n6.022845 0.0 6.022845\n6.022845 0.0 2.007615\n2.007615 8.03046 10.038075\n2.007615 8.03046 6.022845\n2.007615 8.03046 2.007615\n2.007615 4.01523 10.038075\n2.007615 4.01523 6.022845\n2.007615 4.01523 2.007615\n2.007615 0.0 10.038075\n2.007615 0.0 6.022845\n2.007615 0.0 2.007615\n2.007615 2.007615 0.0\n2.007615 2.007615 4.01523\n2.007615 2.007615 8.03046\n6.022845 0.0 10.038075\n4.01523 6.022845 6.022845\n8.03046 2.007615 6.022845\n4.01523 2.007615 10.038075\n0.0 4.01523 4.01523\n0.0 4.01523 8.03046\n0.0 8.03046 0.0\n0.0 8.03046 4.01523\n0.0 8.03046 8.03046\n4.01523 0.0 0.0\n4.01523 0.0 4.01523\n4.01523 0.0 8.03046\n4.01523 4.01523 0.0\n4.01523 4.01523 4.01523\n0.0 4.01523 0.0\n4.01523 4.01523 8.03046\n4.01523 6.022845 2.007615\n4.01523 8.03046 4.01523\n4.01523 8.03046 8.03046\n8.03046 8.03046 8.03046\n8.03046 8.03046 4.01523\n8.03046 8.03046 0.0\n8.03046 4.01523 8.03046\n8.03046 4.01523 4.01523\n8.03046 4.01523 0.0\n8.03046 0.0 8.03046\n4.01523 8.03046 0.0\n8.03046 0.0 4.01523\n0.0 0.0 8.03046\n0.0 2.007615 6.022845\n4.01523 2.007615 6.022845\n4.01523 2.007615 2.007615\n0.0 10.038075 10.038075\n0.0 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8.03046\n"</poscar_conv><contcar>"LiF\n1.0\n2.4588168283664054 -3.4089989e-09 1.4195991564579071\n0.8196056062414341 2.31819516826611 1.419599156457905\n-9.6420999e-09 -6.8179955e-09 2.8391973463170275\nLi F\n1 1\nCartesian\n0.0 0.0 0.0\n1.6392149999999999 1.1591 2.8392\n"</contcar><cif>"CIF file written using JARVIS-Tools package.\ndata_LiF\n_symmetry_space_group_name_H-M  'Fm-3m'\n_cell_length_a       2.8392\n_cell_length_b       2.8392\n_cell_length_c       2.8392\n_cell_angle_alpha    60\n_cell_angle_beta     60\n_cell_angle_gamma    60\n\n_symmetry_Int_Tables_number  225\n_chemical_formula_structural  LiF\n_chemical_formula_sum  LiF\n_cell_volume  16.183474022581887\n_cell_formula_units_Z  1\nloop_\n  _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1  'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_fract_occupancy\n F  F1  1  0.50000  0.50000  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Gamma,\Gamma,\Gamma,L,L,L,L,U,U,U,U,W,W,W,W,L,L,L,L,K,K,U,U,X'</phonon_bandstructure_labels><phonon_bandstructure_label_points>'0.0,0.2490517,0.2490517,0.2490517,0.2490517,0.3735775,0.3735775,0.3735775,0.3735775,0.4616306,0.4616306,0.4616306,0.4616306,0.7257898,0.7257898,0.7257898,0.7257898,0.9414748,0.9414748,0.9414748,0.9414748,1.0939872,1.0939872,1.0939872,1.0939872,1.1820403,1.1820403,1.1820403,1.1820403,1.3581464,1.3581464,1.3581464,1.3581464,1.5106588,1.5106588,1.6631712,1.6631712,1.7512242'</phonon_bandstructure_label_points></main_elastic_info></main_elastic>
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