<?xml version="1.0" encoding="UTF-8"?>
<?xml-stylesheet type="text/xsl" href="jarvisdft.xsl"?>
<basic_info><convergence_info><converged_encut>1050</converged_encut><converged_kpoint_length>90</converged_kpoint_length><kp_values>'5,5,10,10,15,15,20,20,25,25,30,30,35,35,40,40,45,45,50,50,55,55,60,60,65,65,70,70,75,75,80,80,85,85,90,90,95,95,100,100,105,105,110,110,115,115'</kp_values><kp_based_energies>'-1.43609139,-1.43609605,-4.8726651,-4.87267067,-4.85624039,-4.85623464,-4.87886639,-4.8788721,-4.89905348,-4.89904783,-4.89800664,-4.89800102,-4.89456288,-4.89456151,-4.9009562,-4.90096202,-4.90230548,-4.90231091,-4.89744112,-4.89744688,-4.89787362,-4.89787253,-4.90132896,-4.90132327,-4.90058885,-4.90059459,-4.89900704,-4.89901262,-4.89956499,-4.89957517,-4.90009771,-4.90009879,-4.89974364,-4.89973795,-4.8995329,-4.89954317,-4.9000169,-4.90001126,-4.90006664,-4.90007231,-4.89966564,-4.89967129,-4.89971323,-4.89971891,-4.89995746,-4.89995636'</kp_based_energies><encut_values>'500,500,550,550,600,600,650,650,700,700,750,750,800,800,850,850,900,900,950,950,1000,1000,1050,1050,1100,1100,1150,1150,1200,1200,1250,1250,1300,1300'</encut_values><encut_based_energies>'-4.87985735,-4.87986313,-4.87267067,-4.8726651,-4.86845932,-4.86846445,-4.86626607,-4.86626058,-4.86550688,-4.86551362,-4.86541944,-4.86543093,-4.86534248,-4.86535002,-4.86519435,-4.86518907,-4.86482646,-4.86482101,-4.86433914,-4.86434575,-4.86384658,-4.8638528,-4.86346884,-4.86347509,-4.86317321,-4.8631787,-4.86306481,-4.86305869,-4.8630573,-4.86306354,-4.86308615,-4.86309204,-4.86311557,-4.86312188'</encut_based_energies></convergence_info>
<wannier_band_comparison></wannier_band_comparison>
<vacancy_formation_energy></vacancy_formation_energy>
<raman_dat></raman_dat>
<main_relax_info><source_folder>/rk2/knc6/JARVIS-DFT/Elements-bulkk/mp-87_bulk_PBEBO</source_folder><see_also>'https://www.materialsproject.org/materials/mp-87'</see_also><tmp_source_folder>'/rk2/knc6/JARVIS-DFT/Elements-bulkk/mp-87_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>"46.28711161031512,46.288309029676235,51.2371621488563,53.30397140351827,53.305050840900655,71.50975332773704,71.51066595477025,85.80505714229018,85.80766066513772,98.64048916057472,98.64136461497355,103.63995885763362,107.5027533686596,107.50547599089431,109.22601259473186,109.22967920067104,119.70979788347987,127.56938387884928,127.57375191204372,143.56799385160065,143.56945129954568"</two_thetas><d_hkls>"1.9614476048098997,1.961399654793661,1.7829761437791962,1.7186162144238133,1.7185839592759087,1.3193484097324129,1.319333816690231,1.13245153107447,1.1324238464428962,1.0165557577400899,1.0165490825461914,0.9807238024049498,0.9559322667084749,0.9559156147308138,0.9456132857549087,0.9455917945665127,0.8914880718895981,0.8593081072119066,0.8592919796379543,0.8115931725434706,0.8115897756104973"</d_hkls><intensities>"5.94281442611011,2.971226505726711,8.650943058709826,23.028884920908762,11.513661648435408,3.433109283430493,1.7165374932969188,2.2697031308171844,4.539134582504029,5.464500028271223,2.7322035784396927,0.8716778177154995,3.424281092501077,6.848507578660601,5.117251001402028,2.558649419837384,1.759701834403254,1.9047853688496506,0.9524050797544966,2.5760911337930428,1.2881210734058832"</intensities></XRD><id>JVASP-834</id><download_files>"OPT-LOPTICS,JVASP-834.zip,https://ndownloader.figshare.com/files/24035687;OPT-Bandst,JVASP-834.zip,https://ndownloader.figshare.com/files/23712956;TBMBJ,JVASP-834.zip,https://ndownloader.figshare.com/files/23571017;DFT-SCF,JVASP-834.zip,https://ndownloader.figshare.com/files/23127089;WANN,JVASP-834.zip,https://ndownloader.figshare.com/files/23102669;"</download_files><tmp_id>"JVASP-834"</tmp_id><formula>Be</formula><tmp_formula>"Be"</tmp_formula><elements>Be</elements><tmp_elements>"Be"</tmp_elements><number_uniq_species>1</number_uniq_species><method>OptB88vdW</method><tmp_method>"OptB88vdW"</tmp_method><formation_energy>0.0</formation_energy><relaxed_energy>-2.44655</relaxed_energy><spacegroup_number>194</spacegroup_number><point_group_symbol>6/mmm</point_group_symbol><spg_space_group_symbol>P6_3/mmc</spg_space_group_symbol><crys_system>hexagonal</crys_system><a_conv>2.26</a_conv><b_conv>2.26</b_conv><c_conv>3.57</c_conv><alpha_conv>90.0</alpha_conv><beta_conv>90.0</beta_conv><gamma_conv>120.0</gamma_conv><a_prim>2.26</a_prim><b_prim>2.26</b_prim><c_prim>3.57</c_prim><alpha_prim>90.0</alpha_prim><beta_prim>90.0</beta_prim><gamma_prim>120.0</gamma_prim><prim_natoms>2</prim_natoms><conv_natoms>2</conv_natoms><density>1.889</density><magnetization>"Be,0.000,0.000,0.000,0.0,0.000;Be,0.000,0.000,0.000,0.0,0.000"</magnetization><total_charge>"Be,2.321,0.667,0.000,0.0,2.988;Be,2.321,0.667,0.000,0.0,2.988"</total_charge><volume>15.841</volume><packing_fr>0.612</packing_fr><xyz>"150\n5.6622 -9.80715 0.0 5.6622 9.80715 0.0 0.0 0.0 10.69785\nBe -4.5298 -0.6538 0.8915\nBe -4.5298 -0.6538 4.4574\nBe -4.5298 -0.6538 8.0234\nBe -3.3973 1.3076 0.8915\nBe -3.3973 1.3076 4.4574\nBe -3.3973 1.3076 8.0234\nBe -2.2649 3.269 0.8915\nBe -2.2649 3.269 4.4574\nBe -2.2649 3.269 8.0234\nBe -1.1324 5.2305 0.8915\nBe -1.1324 5.2305 4.4574\nBe -1.1324 5.2305 8.0234\nBe 0.0 7.1919 0.8915\nBe 0.0 7.1919 4.4574\nBe 0.0 7.1919 8.0234\nBe -3.3973 -2.6152 0.8915\nBe -3.3973 -2.6152 4.4574\nBe -3.3973 -2.6152 8.0234\nBe -2.2649 -0.6538 0.8915\nBe -2.2649 -0.6538 4.4574\nBe -2.2649 -0.6538 8.0234\nBe -1.1324 1.3076 0.8915\nBe -1.1324 1.3076 4.4574\nBe -1.1324 1.3076 8.0234\nBe 0.0 3.269 0.8915\nBe 0.0 3.269 4.4574\nBe 0.0 3.269 8.0234\nBe 1.1324 5.2305 0.8915\nBe 1.1324 5.2305 4.4574\nBe 1.1324 5.2305 8.0234\nBe -2.2649 -4.5767 0.8915\nBe -2.2649 -4.5767 4.4574\nBe -2.2649 -4.5767 8.0234\nBe -1.1324 -2.6152 0.8915\nBe -1.1324 -2.6152 4.4574\nBe -1.1324 -2.6152 8.0234\nBe 0.0 -0.6538 0.8915\nBe 0.0 -0.6538 4.4574\nBe 0.0 -0.6538 8.0234\nBe 1.1324 1.3076 0.8915\nBe 1.1324 1.3076 4.4574\nBe 1.1324 1.3076 8.0234\nBe 2.2649 3.269 0.8915\nBe 2.2649 3.269 4.4574\nBe 2.2649 3.269 8.0234\nBe -1.1324 -6.5381 0.8915\nBe -1.1324 -6.5381 4.4574\nBe -1.1324 -6.5381 8.0234\nBe 0.0 -4.5767 0.8915\nBe 0.0 -4.5767 4.4574\nBe 0.0 -4.5767 8.0234\nBe 1.1324 -2.6152 0.8915\nBe 1.1324 -2.6152 4.4574\nBe 1.1324 -2.6152 8.0234\nBe 2.2649 -0.6538 0.8915\nBe 2.2649 -0.6538 4.4574\nBe 2.2649 -0.6538 8.0234\nBe 3.3973 1.3076 0.8915\nBe 3.3973 1.3076 4.4574\nBe 3.3973 1.3076 8.0234\nBe 0.0 -8.4995 0.8915\nBe 0.0 -8.4995 4.4574\nBe 0.0 -8.4995 8.0234\nBe 1.1324 -6.5381 0.8915\nBe 1.1324 -6.5381 4.4574\nBe 1.1324 -6.5381 8.0234\nBe 2.2649 -4.5767 0.8915\nBe 2.2649 -4.5767 4.4574\nBe 2.2649 -4.5767 8.0234\nBe 3.3973 -2.6152 0.8915\nBe 3.3973 -2.6152 4.4574\nBe 3.3973 -2.6152 8.0234\nBe 4.5298 -0.6538 0.8915\nBe 4.5298 -0.6538 4.4574\nBe 4.5298 -0.6538 8.0234\nBe -4.5298 0.6538 2.6745\nBe -4.5298 0.6538 6.2404\nBe -4.5298 0.6538 9.8064\nBe -3.3973 2.6152 2.6745\nBe -3.3973 2.6152 6.2404\nBe -3.3973 2.6152 9.8064\nBe -2.2649 4.5767 2.6745\nBe -2.2649 4.5767 6.2404\nBe -2.2649 4.5767 9.8064\nBe -1.1324 6.5381 2.6745\nBe -1.1324 6.5381 6.2404\nBe -1.1324 6.5381 9.8064\nBe 0.0 8.4995 2.6745\nBe 0.0 8.4995 6.2404\nBe 0.0 8.4995 9.8064\nBe -3.3973 -1.3076 2.6745\nBe -3.3973 -1.3076 6.2404\nBe -3.3973 -1.3076 9.8064\nBe -2.2649 0.6538 2.6745\nBe -2.2649 0.6538 6.2404\nBe -2.2649 0.6538 9.8064\nBe -1.1324 2.6152 2.6745\nBe -1.1324 2.6152 6.2404\nBe -1.1324 2.6152 9.8064\nBe 0.0 4.5767 2.6745\nBe 0.0 4.5767 6.2404\nBe 0.0 4.5767 9.8064\nBe 1.1324 6.5381 2.6745\nBe 1.1324 6.5381 6.2404\nBe 1.1324 6.5381 9.8064\nBe -2.2649 -3.2691 2.6745\nBe -2.2649 -3.2691 6.2404\nBe -2.2649 -3.2691 9.8064\nBe -1.1324 -1.3076 2.6745\nBe -1.1324 -1.3076 6.2404\nBe -1.1324 -1.3076 9.8064\nBe 0.0 0.6538 2.6745\nBe 0.0 0.6538 6.2404\nBe 0.0 0.6538 9.8064\nBe 1.1324 2.6152 2.6745\nBe 1.1324 2.6152 6.2404\nBe 1.1324 2.6152 9.8064\nBe 2.2649 4.5767 2.6745\nBe 2.2649 4.5767 6.2404\nBe 2.2649 4.5767 9.8064\nBe -1.1324 -5.2305 2.6745\nBe -1.1324 -5.2305 6.2404\nBe -1.1324 -5.2305 9.8064\nBe 0.0 -3.2691 2.6745\nBe 0.0 -3.2691 6.2404\nBe 0.0 -3.2691 9.8064\nBe 1.1324 -1.3076 2.6745\nBe 1.1324 -1.3076 6.2404\nBe 1.1324 -1.3076 9.8064\nBe 2.2649 0.6538 2.6745\nBe 2.2649 0.6538 6.2404\nBe 2.2649 0.6538 9.8064\nBe 3.3973 2.6152 2.6745\nBe 3.3973 2.6152 6.2404\nBe 3.3973 2.6152 9.8064\nBe 0.0 -7.1919 2.6745\nBe 0.0 -7.1919 6.2404\nBe 0.0 -7.1919 9.8064\nBe 1.1324 -5.2305 2.6745\nBe 1.1324 -5.2305 6.2404\nBe 1.1324 -5.2305 9.8064\nBe 2.2649 -3.2691 2.6745\nBe 2.2649 -3.2691 6.2404\nBe 2.2649 -3.2691 9.8064\nBe 3.3973 -1.3076 2.6745\nBe 3.3973 -1.3076 6.2404\nBe 3.3973 -1.3076 9.8064\nBe 4.5298 0.6538 2.6745\nBe 4.5298 0.6538 6.2404\nBe 4.5298 0.6538 9.8064\n"</xyz><poscar_conv>"Be50\n1.0\n5.6622 -9.80715 0.0\n5.6622 9.80715 0.0\n0.0 0.0 10.69785\nBe\n150\nCartesian\n1.13244 -0.65381 0.8914875\n4.5297600000000005 2.61524 2.6744624999999997\n4.5297600000000005 2.61524 6.2404125\n4.5297600000000005 2.61524 9.806362499999999\n5.6622 4.576670000000001 2.6744624999999997\n5.6622 4.576670000000001 6.2404125\n5.6622 4.576670000000001 9.806362499999999\n3.39732 0.6538100000000001 9.806362499999999\n6.79464 6.5381 2.6744624999999997\n6.79464 6.5381 9.806362499999999\n3.39732 -3.26905 2.6744624999999997\n3.39732 -3.26905 6.2404125\n3.39732 -3.26905 9.806362499999999\n4.5297600000000005 -1.30762 2.6744624999999997\n4.5297600000000005 -1.30762 6.2404125\n6.79464 6.5381 6.2404125\n3.39732 0.6538100000000001 6.2404125\n3.39732 0.6538100000000001 2.6744624999999997\n2.26488 -1.30762 9.806362499999999\n1.13244 0.65381 9.806362499999999\n2.26488 2.61524 2.6744624999999997\n2.26488 2.61524 6.2404125\n2.26488 2.61524 9.806362499999999\n3.39732 4.57667 2.6744624999999997\n3.39732 4.57667 6.2404125\n3.39732 4.57667 9.806362499999999\n4.5297600000000005 6.538100000000001 2.6744624999999997\n4.5297600000000005 6.538100000000001 6.2404125\n4.5297600000000005 6.538100000000001 9.806362499999999\n5.6622 8.49953 2.6744624999999997\n5.6622 8.49953 6.2404125\n5.6622 8.49953 9.806362499999999\n2.26488 -1.30762 2.6744624999999997\n2.26488 -1.30762 6.2404125\n4.5297600000000005 -1.30762 9.806362499999999\n5.6622 0.6538100000000002 2.6744624999999997\n5.6622 0.6538100000000002 6.2404125\n5.6622 0.6538100000000002 9.806362499999999\n9.059520000000001 2.6152399999999996 6.2404125\n9.059520000000001 2.6152399999999996 9.806362499999999\n5.6622 -7.19191 2.6744624999999997\n5.6622 -7.19191 6.2404125\n5.6622 -7.19191 9.806362499999999\n6.79464 -5.23048 2.6744624999999997\n6.79464 -5.23048 6.2404125\n6.79464 -5.23048 9.806362499999999\n7.927080000000001 -3.26905 2.6744624999999997\n7.927080000000001 -3.26905 6.2404125\n7.927080000000001 -3.26905 9.806362499999999\n9.059520000000001 -1.3076199999999991 2.6744624999999997\n9.059520000000001 -1.3076199999999991 6.2404125\n9.059520000000001 -1.3076199999999991 9.806362499999999\n10.191960000000002 0.6538100000000004 2.6744624999999997\n9.059520000000001 2.6152399999999996 2.6744624999999997\n1.13244 0.65381 6.2404125\n7.927080000000001 0.65381 9.806362499999999\n7.927080000000001 0.65381 2.6744624999999997\n6.794640000000001 2.615240000000001 2.6744624999999997\n6.794640000000001 2.615240000000001 6.2404125\n6.794640000000001 2.615240000000001 9.806362499999999\n7.927080000000001 4.57667 2.6744624999999997\n7.927080000000001 4.57667 6.2404125\n7.927080000000001 4.57667 9.806362499999999\n4.5297600000000005 -5.230480000000001 2.6744624999999997\n4.5297600000000005 -5.230480000000001 6.2404125\n4.5297600000000005 -5.230480000000001 9.806362499999999\n5.6622 -3.269050000000001 2.6744624999999997\n5.6622 -3.269050000000001 6.2404125\n5.6622 -3.269050000000001 9.806362499999999\n6.794640000000001 -1.3076200000000007 2.6744624999999997\n6.794640000000001 -1.3076200000000007 6.2404125\n6.794640000000001 -1.3076200000000007 9.806362499999999\n7.927080000000001 0.65381 6.2404125\n1.13244 0.65381 2.6744624999999997\n10.191960000000002 -0.6538099999999996 8.0233875\n10.191960000000002 -0.6538099999999996 4.4574375\n3.39732 -0.6538099999999999 8.0233875\n4.5297600000000005 1.3076200000000002 0.8914875\n4.5297600000000005 1.3076200000000002 4.4574375\n4.5297600000000005 1.3076200000000002 8.0233875\n5.6622 3.269050000000001 0.8914875\n5.6622 3.269050000000001 4.4574375\n5.6622 3.269050000000001 8.0233875\n6.79464 5.23048 0.8914875\n6.79464 5.23048 4.4574375\n6.79464 5.23048 8.0233875\n3.39732 -4.57667 0.8914875\n3.39732 -4.57667 4.4574375\n3.39732 -4.57667 8.0233875\n4.5297600000000005 -2.61524 0.8914875\n4.5297600000000005 -2.61524 4.4574375\n3.39732 -0.6538099999999999 4.4574375\n4.5297600000000005 -2.61524 8.0233875\n3.39732 -0.6538099999999999 0.8914875\n2.26488 -2.61524 4.4574375\n1.13244 -0.65381 4.4574375\n1.13244 -0.65381 8.0233875\n2.26488 1.30762 0.8914875\n2.26488 1.30762 4.4574375\n2.26488 1.30762 8.0233875\n3.39732 3.26905 0.8914875\n3.39732 3.26905 4.4574375\n3.39732 3.26905 8.0233875\n4.5297600000000005 5.230480000000001 0.8914875\n4.5297600000000005 5.230480000000001 4.4574375\n4.5297600000000005 5.230480000000001 8.0233875\n5.6622 7.19191 0.8914875\n5.6622 7.19191 4.4574375\n5.6622 7.19191 8.0233875\n2.26488 -2.61524 0.8914875\n2.26488 -2.61524 8.0233875\n10.191960000000002 0.6538100000000004 6.2404125\n5.6622 -0.6538099999999998 0.8914875\n5.6622 -0.6538099999999998 8.0233875\n9.059520000000001 1.3076199999999996 4.4574375\n9.059520000000001 1.3076199999999996 8.0233875\n5.6622 -8.49953 0.8914875\n5.6622 -8.49953 4.4574375\n5.6622 -8.49953 8.0233875\n6.79464 -6.5381 0.8914875\n6.79464 -6.5381 4.4574375\n6.79464 -6.5381 8.0233875\n7.927080000000001 -4.57667 0.8914875\n7.927080000000001 -4.57667 4.4574375\n7.927080000000001 -4.57667 8.0233875\n9.059520000000001 -2.615239999999999 0.8914875\n9.059520000000001 -2.615239999999999 4.4574375\n9.059520000000001 -2.615239999999999 8.0233875\n10.191960000000002 -0.6538099999999996 0.8914875\n9.059520000000001 1.3076199999999996 0.8914875\n5.6622 -0.6538099999999998 4.4574375\n7.927080000000001 -0.65381 8.0233875\n7.927080000000001 -0.65381 0.8914875\n6.794640000000001 1.307620000000001 0.8914875\n6.794640000000001 1.307620000000001 4.4574375\n6.794640000000001 1.307620000000001 8.0233875\n7.927080000000001 3.2690500000000005 0.8914875\n7.927080000000001 3.2690500000000005 4.4574375\n7.927080000000001 3.2690500000000005 8.0233875\n4.5297600000000005 -6.538100000000001 0.8914875\n4.5297600000000005 -6.538100000000001 4.4574375\n4.5297600000000005 -6.538100000000001 8.0233875\n5.6622 -4.576670000000001 0.8914875\n5.6622 -4.576670000000001 4.4574375\n5.6622 -4.576670000000001 8.0233875\n6.794640000000001 -2.615240000000001 0.8914875\n6.794640000000001 -2.615240000000001 4.4574375\n6.794640000000001 -2.615240000000001 8.0233875\n7.927080000000001 -0.65381 4.4574375\n10.191960000000002 0.6538100000000004 9.806362499999999\n"</poscar_conv><contcar>"Be2\n1.0\n1.1324373606052494 -1.9614394130721338 0.0\n1.1324373606052496 1.9614394130721338 0.0\n0.0 0.0 3.5659473620336004\nBe\n2\nCartesian\n1.13244 0.6538146409599874 2.6744624999999997\n1.13244 -0.6538146409599874 0.8914875\n"</contcar><cif>"CIF file written using JARVIS-Tools package.\ndata_Be\n_symmetry_space_group_name_H-M  'P6_3/mmc'\n_cell_length_a       2.26488\n_cell_length_b       2.26488\n_cell_length_c       3.56595\n_cell_angle_alpha    90\n_cell_angle_beta     90\n_cell_angle_gamma    120\n\n_symmetry_Int_Tables_number  194\n_chemical_formula_structural  Be\n_chemical_formula_sum  Be2\n_cell_volume  15.841416423712424\n_cell_formula_units_Z  2\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 Be  Be1  1  0.33333  0.66667  0.75000  1\n Be  Be2  1  0.66667  0.33333  0.25000  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<main_elastic><main_elastic_info></main_elastic_info></main_elastic>
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<main_lepsilon_info></main_lepsilon_info>
<main_spillage_info></main_spillage_info>
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<main_stm_pos>''</main_stm_pos><main_stm_neg>''</main_stm_neg></basic_info>
