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<basic_info><convergence_info><converged_encut>500</converged_encut><converged_kpoint_length>45</converged_kpoint_length><kp_values>'5,10,15,20,25,30,35,40,45,50,55,60,65,70'</kp_values><kp_based_energies>'-15.39271777,-14.5336335,-14.59957497,-14.58773102,-14.59731169,-14.58960308,-14.59115701,-14.59229356,-14.59199092,-14.59180112,-14.59160042,-14.59170922,-14.59179975,-14.59175971'</kp_based_energies><encut_values>'500,600,650,700,750,800'</encut_values><encut_based_energies>'-14.53399426,-14.53366847,-14.53382843,-14.53393947,-14.53390839,-14.53381365'</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/MetFr-bulk/mp-103_PBEBO</source_folder><see_also>'https://www.materialsproject.org/materials/mp-103'</see_also><tmp_source_folder>'/rk2/knc6/JARVIS-DFT/MetFr-bulk/mp-103_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>"32.51098580629359,32.51147797219808,35.67487313653456,37.21484445330402,37.21528181804457,49.03273219298808,49.033082513115296,58.00396263385061,58.00489834422499,65.0989796429577,65.09927127576043,68.0908982315664,69.98903507413574,69.98987962573456,70.95937537565982,70.96049470082755,75.56050823286326,79.31120028850411,84.68442669060357,92.81336800628627,92.81442737126162,98.2736386234222,98.27444053619813,98.27577706111855,102.75496504946823,102.75577869465134,109.24392838064234,109.24420855798449,114.23284656737424,121.28009229512773,121.28102083850202,121.2825684311097,126.73143578624631,126.73440634001165,143.103885179884,143.1056476203571,147.95464145640815,147.95613711520318,147.95863001848375,151.70969431894764,151.7163926624657"</two_thetas><d_hkls>"2.754062241806665,2.754021674883957,2.516736296370866,2.4160554345194045,2.416028045675177,1.857848293481479,1.8578358401145634,1.5900507694491484,1.5900273484703935,1.4328625074658563,1.4328567943718975,1.3770108374419785,1.3442417075072304,1.3442275558630075,1.3282236461083121,1.3282054438575241,1.258368148185433,1.2080140228375884,1.1445500517875242,1.0644356856841726,1.0644263171220083,1.019365914158821,1.0193597429812897,1.0193494579344662,0.9867457401521219,0.9867401426567017,0.945508293880784,0.9455066523262902,0.9180072249613189,0.8845322305532769,0.8845281985611136,0.8845214786967014,0.8624364363421219,0.8624252245319339,0.8126830299045708,0.8126788604367206,0.8020787413417471,0.8020757350561418,0.8020707246552516,0.7950253847245742,0.7950136742351968"</d_hkls><intensities>"2.142958733465651,4.285653851612931,6.697733829119482,8.962328994308649,17.9242157345683,1.3746247963976288,2.7491325258668766,3.341600037104883,1.6707191236660321,1.7731387646414734,3.5462559769713606,0.5175857563112064,3.8226951683870114,1.911281115024933,1.378009064668409,2.755854052357539,0.7717280447649507,0.680874412042142,0.5852752869450604,0.7461960157562885,1.4923466031453252,1.3994175720783333,1.3994384118568437,1.399412228366599,1.8159567882714054,0.9079757349339973,0.6797193144885825,1.359449587610287,0.9296438059517853,1.4959606414614461,1.4960106639297703,1.4960289154935613,1.078917208908983,2.15793848792368,1.1524560341331045,2.304989842072634,0.8864597785411494,0.8864439994620634,0.8865334779859357,2.0127704045286903,1.006627960413687"</intensities></XRD><id>JVASP-14590</id><download_files>"FD-ELAST,JVASP-14590.zip,https://ndownloader.figshare.com/files/22987109;OPT-LOPTICS,JVASP-14590.zip,https://ndownloader.figshare.com/files/24247229;OPT-Bandst,JVASP-14590.zip,https://ndownloader.figshare.com/files/23790305;TBMBJ,JVASP-14590.zip,https://ndownloader.figshare.com/files/23604899;DFT-SCF,JVASP-14590.zip,https://ndownloader.figshare.com/files/23216870;"</download_files><tmp_id>"JVASP-14590"</tmp_id><formula>Hf</formula><tmp_formula>"Hf"</tmp_formula><elements>Hf</elements><tmp_elements>"Hf"</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>-7.29848</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>3.18</a_conv><b_conv>3.18</b_conv><c_conv>5.03</c_conv><alpha_conv>90.0</alpha_conv><beta_conv>90.0</beta_conv><gamma_conv>120.0</gamma_conv><a_prim>3.18</a_prim><b_prim>3.18</b_prim><c_prim>5.03</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>13.447</density><magnetization>"Hf,0.000,-0.000,0.000,0.0,0.000;Hf,0.000,0.000,0.000,0.0,0.000"</magnetization><total_charge>"Hf,0.382,6.396,1.607,0.0,8.385;Hf,0.382,6.396,1.607,0.0,8.385"</total_charge><volume>44.083</volume><packing_fr>0.708</packing_fr><xyz>"64\n6.36016 -11.01612 0.0 6.36016 11.01612 0.0 0.0 0.0 10.0668\nHf -4.7701 -0.918 1.2584\nHf -4.7701 -0.918 6.2918\nHf -3.1801 1.836 1.2584\nHf -3.1801 1.836 6.2918\nHf -1.59 4.59 1.2584\nHf -1.59 4.59 6.2918\nHf -0.0 7.3441 1.2584\nHf -0.0 7.3441 6.2918\nHf -3.1801 -3.672 1.2584\nHf -3.1801 -3.672 6.2918\nHf -1.59 -0.918 1.2584\nHf -1.59 -0.918 6.2918\nHf -0.0 1.836 1.2584\nHf -0.0 1.836 6.2918\nHf 1.59 4.59 1.2584\nHf 1.59 4.59 6.2918\nHf -1.59 -6.4261 1.2584\nHf -1.59 -6.4261 6.2918\nHf 0.0 -3.672 1.2584\nHf 0.0 -3.672 6.2918\nHf 1.59 -0.918 1.2584\nHf 1.59 -0.918 6.2918\nHf 3.1801 1.836 1.2584\nHf 3.1801 1.836 6.2918\nHf 0.0 -9.1801 1.2584\nHf 0.0 -9.1801 6.2918\nHf 1.59 -6.4261 1.2584\nHf 1.59 -6.4261 6.2918\nHf 3.1801 -3.672 1.2584\nHf 3.1801 -3.672 6.2918\nHf 4.7701 -0.918 1.2584\nHf 4.7701 -0.918 6.2918\nHf -4.7701 0.918 3.775\nHf -4.7701 0.918 8.8085\nHf -3.1801 3.672 3.775\nHf -3.1801 3.672 8.8085\nHf -1.59 6.4261 3.775\nHf -1.59 6.4261 8.8085\nHf 0.0 9.1801 3.775\nHf 0.0 9.1801 8.8085\nHf -3.1801 -1.836 3.775\nHf -3.1801 -1.836 8.8085\nHf -1.59 0.918 3.775\nHf -1.59 0.918 8.8085\nHf 0.0 3.672 3.775\nHf 0.0 3.672 8.8085\nHf 1.59 6.4261 3.775\nHf 1.59 6.4261 8.8085\nHf -1.59 -4.5901 3.775\nHf -1.59 -4.5901 8.8085\nHf 0.0 -1.836 3.775\nHf 0.0 -1.836 8.8085\nHf 1.59 0.918 3.775\nHf 1.59 0.918 8.8085\nHf 3.1801 3.672 3.775\nHf 3.1801 3.672 8.8085\nHf 0.0 -7.3441 3.775\nHf 0.0 -7.3441 8.8085\nHf 1.59 -4.5901 3.775\nHf 1.59 -4.5901 8.8085\nHf 3.1801 -1.836 3.775\nHf 3.1801 -1.836 8.8085\nHf 4.7701 0.918 3.775\nHf 4.7701 0.918 8.8085\n"</xyz><poscar_conv>"Hf64\n1.0\n6.36016 -11.01612 0.0\n6.36016 11.01612 0.0\n0.0 0.0 10.0668\nHf\n64\nCartesian\n1.5900399999999997 -0.91801 1.25835\n3.1800800000000002 3.6720400000000004 3.7750500000000002\n3.1800800000000002 3.6720400000000004 8.80845\n4.77012 6.42607 3.7750500000000002\n4.77012 6.42607 8.80845\n6.36016 9.180100000000001 3.7750500000000002\n6.36016 9.180100000000001 8.80845\n3.1800800000000002 -1.83602 3.7750500000000002\n3.1800800000000002 -1.83602 8.80845\n4.77012 0.9180100000000001 3.7750500000000002\n4.77012 0.9180100000000001 8.80845\n6.36016 3.6720400000000004 3.7750500000000002\n6.36016 3.6720400000000004 8.80845\n7.9502 6.42607 3.7750500000000002\n1.5900400000000001 0.9180100000000001 8.80845\n7.9502 6.42607 8.80845\n4.77012 -4.590050000000001 8.80845\n6.36016 -1.83602 3.7750500000000002\n6.36016 -1.83602 8.80845\n7.9502 0.9180100000000001 3.7750500000000002\n7.9502 0.9180100000000001 8.80845\n9.54024 3.6720400000000004 3.7750500000000002\n9.54024 3.6720400000000004 8.80845\n6.36016 -7.344080000000001 3.7750500000000002\n6.36016 -7.344080000000001 8.80845\n7.9502 -4.590050000000001 3.7750500000000002\n7.9502 -4.590050000000001 8.80845\n9.540239999999999 -1.83602 3.7750500000000002\n9.540239999999999 -1.83602 8.80845\n4.77012 -4.590050000000001 3.7750500000000002\n1.5900400000000001 0.9180100000000001 3.7750500000000002\n11.130279999999999 -0.91801 6.29175\n11.130279999999999 -0.91801 1.25835\n1.5900399999999997 -0.91801 6.29175\n3.1800799999999994 1.8360200000000002 1.25835\n3.1800799999999994 1.8360200000000002 6.29175\n4.7701199999999995 4.590050000000001 1.25835\n4.7701199999999995 4.590050000000001 6.29175\n6.360159999999999 7.344080000000001 1.25835\n6.360159999999999 7.344080000000001 6.29175\n3.1800799999999994 -3.67204 1.25835\n3.1800799999999994 -3.67204 6.29175\n4.7701199999999995 -0.91801 1.25835\n4.7701199999999995 -0.91801 6.29175\n6.360159999999999 1.8360200000000002 1.25835\n6.360159999999999 1.8360200000000002 6.29175\n7.950199999999999 4.590050000000001 1.25835\n7.950199999999999 4.590050000000001 6.29175\n4.7701199999999995 -6.42607 1.25835\n4.7701199999999995 -6.42607 6.29175\n6.360159999999999 -3.67204 1.25835\n6.360159999999999 -3.67204 6.29175\n7.950199999999999 -0.91801 1.25835\n7.950199999999999 -0.91801 6.29175\n9.540239999999999 1.8360200000000002 1.25835\n9.540239999999999 1.8360200000000002 6.29175\n6.360159999999999 -9.180100000000001 1.25835\n6.360159999999999 -9.180100000000001 6.29175\n7.950199999999999 -6.42607 1.25835\n7.950199999999999 -6.42607 6.29175\n9.540239999999999 -3.67204 1.25835\n9.540239999999999 -3.67204 6.29175\n11.130279999999999 0.9180100000000001 3.7750500000000002\n11.130279999999999 0.9180100000000001 8.80845\n"</poscar_conv><contcar>"Hf2\n1.0\n1.5900412475657721 -2.7540318927448286 -0.0\n1.5900412475657721 2.7540318927448286 0.0\n0.0 -0.0 5.033397989344594\nHf\n2\nCartesian\n1.59004 0.9180118360199825 3.7750500000000002\n1.59004 -0.9180118360199825 1.25835\n"</contcar><cif>"CIF file written using JARVIS-Tools package.\ndata_Hf\n_symmetry_space_group_name_H-M  'P6_3/mmc'\n_cell_length_a       3.18008\n_cell_length_b       3.18008\n_cell_length_c       5.0334\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  Hf\n_chemical_formula_sum  Hf2\n_cell_volume  44.082744280020606\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 Hf  Hf1  1  0.33333  0.66667  0.75000  1\n Hf  Hf2  1  0.66667  0.33333  0.25000  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<main_boltz><boltztrap_info><pseeb>'-10.13,-10.13,-26.17'</pseeb><pcond>'3399414.5,3399424.5,2806555.8'</pcond><ppf>'348.83,348.83,1922.01'</ppf><pkappa>'5261950500000000.0,3917942699999999.5,5261965999999998.0'</pkappa><nseeb>'-10.42,-10.42,-25.54'</nseeb><ncond>'3411631.5,3411641.5,2836672.2'</ncond><npf>'370.24,370.24,1851.03'</npf><nkappa>'5296766600000000.0,3952226900000001.0,5296782200000001.0'</nkappa></boltztrap_info></main_boltz>
<main_lepsilon_info></main_lepsilon_info>
<main_spillage_info></main_spillage_info>
<efg_raw_tensor>'Hf,d,-44.38,0.0,0.0,0.0,-44.384,-0.0,0.0,-0.0,88.763;'</efg_raw_tensor><max_efg>'88.763'</max_efg><max_efg_eta>''</max_efg_eta>
<main_stm_pos>''</main_stm_pos><main_stm_neg>''</main_stm_neg></basic_info>
