<?xml version="1.0" encoding="UTF-8"?>
<?xml-stylesheet type="text/xsl" href="jarvisdft.xsl"?>
<basic_info><convergence_info><converged_encut>500</converged_encut><converged_kpoint_length>40</converged_kpoint_length><kp_values>'5,10,15,20,25,30,35,40,45,50,55,60,65'</kp_values><kp_based_energies>'8.91970636,-4.44255847,-4.75138025,-4.8622722,-4.87160277,-4.87515069,-4.87720741,-4.87748182,-4.87767027,-4.87770061,-4.87771596,-4.87772806,-4.87772976'</kp_based_energies><encut_values>'500,600,650,700,750,800'</encut_values><encut_based_energies>'-4.44263296,-4.44258286,-4.44262017,-4.44263894,-4.44262474,-4.44261333'</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/Solar-Semi/mp-2624_bulk_PBEBO</source_folder><see_also>'https://www.materialsproject.org/materials/mp-2624'</see_also><tmp_source_folder>'/rk2/knc6/JARVIS-DFT/Solar-Semi/mp-2624_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>"24.769774357152098,24.769962360991236,24.77007583559939,28.67777819465044,28.67787726703119,28.678403703542987,41.00367555270634,41.0043083638361,41.00437316515194,41.00444562668688,41.00452574840749,48.49652035633227,48.49657712799212,48.49664061070706,48.496710804457344,48.49690272518561,48.49702633438266,48.49715665439513,48.497483921882214,48.49749398840713,48.49753232666649,48.4977227718153,59.380828435407196,59.381049419672735,59.382223657211696,65.33364134791381,65.33472725261531,74.69389893468642,164.29802327381265,164.30083430046332,164.31577951567454"</two_thetas><d_hkls>"3.594406245751298,3.5943793904638173,3.5943631814552837,3.1128578347691342,3.112847306346763,3.112791363169825,2.201135415042456,2.2011029077165136,2.2010995789495196,2.201095856698883,2.201091740970593,1.8771282740844837,1.8771262094438204,1.8771239007451015,1.8771213479910291,1.8771143683998501,1.8771098731279734,1.8771051338308444,1.8770932323378366,1.8770928662586563,1.8770914720512024,1.8770845463651071,1.5564289173845671,1.5564236531733815,1.5563956815849125,1.4282831466147416,1.4282620374185275,1.2708030580881722,0.7782144586922836,0.7782118265866907,0.7781978407924562"</d_hkls><intensities>"11.027315399515453,5.5135512953163675,5.513488081816211,2.1559446679943,2.155925758110947,2.1558252810639567,2.0376694877344907,4.075157808990368,2.0375696280284457,2.0375592558758973,2.037547787320383,0.8740532756028547,0.8740502000848519,0.8740467610217616,0.8740429584200368,0.8740325616161452,1.748051730986136,0.8740188059032498,0.8740010777502291,0.8740005324514721,0.8739984556905234,0.873988139480634,0.6700901383197313,0.6700824817528139,0.6700417992505561,0.703003891889655,0.7029684723948038,0.6776222564221022,0.6550130783334427,0.6551301931188923,0.6557535567567019"</intensities></XRD><id>JVASP-1408</id><download_files>"FD-ELAST,JVASP-1408.zip,https://ndownloader.figshare.com/files/22975901;DFPT,JVASP-1408.zip,https://ndownloader.figshare.com/files/22942115;OPT-LOPTICS,JVASP-1408.zip,https://ndownloader.figshare.com/files/24036971;OPT-Bandst,JVASP-1408.zip,https://ndownloader.figshare.com/files/23714087;TBMBJ,JVASP-1408.zip,https://ndownloader.figshare.com/files/23572757;DFT-SCF,JVASP-1408.zip,https://ndownloader.figshare.com/files/23127794;"</download_files><tmp_id>"JVASP-1408"</tmp_id><formula>AlSb</formula><tmp_formula>"AlSb"</tmp_formula><elements>Al,Sb</elements><tmp_elements>"Al,Sb"</tmp_elements><number_uniq_species>2</number_uniq_species><method>OptB88vdW</method><tmp_method>"OptB88vdW"</tmp_method><formation_energy>-0.24311</formation_energy><relaxed_energy>-2.4389</relaxed_energy><spacegroup_number>216</spacegroup_number><point_group_symbol>-43m</point_group_symbol><spg_space_group_symbol>F-43m</spg_space_group_symbol><crys_system>cubic</crys_system><a_conv>6.23</a_conv><b_conv>6.23</b_conv><c_conv>6.23</c_conv><alpha_conv>90.0</alpha_conv><beta_conv>90.0</beta_conv><gamma_conv>90.0</gamma_conv><a_prim>4.4</a_prim><b_prim>4.4</b_prim><c_prim>4.4</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>4.094</density><magnetization>"Al,0.000,0.000,0.000,0.0,0.000;Sb,0.000,0.000,0.000,0.0,0.000"</magnetization><total_charge>"Al,0.390,0.327,0.000,0.0,0.717;Sb,1.138,1.424,0.020,0.0,2.583"</total_charge><volume>60.326</volume><packing_fr>0.347</packing_fr><xyz>"64\n12.4514 0.0 0.0 0.0 12.4514 0.0 0.0 0.0 12.4514\nAl -5.4475 -5.4475 0.7782\nAl -5.4475 -5.4475 7.0039\nAl -5.4475 0.7782 0.7782\nAl -5.4475 0.7782 7.0039\nAl 0.7782 -5.4475 0.7782\nAl 0.7782 -5.4475 7.0039\nAl 0.7782 0.7782 0.7782\nAl 0.7782 0.7782 7.0039\nSb -0.7782 -3.8911 5.4475\nSb -0.7782 -3.8911 11.6732\nSb -0.7782 2.3346 5.4475\nSb -0.7782 2.3346 11.6732\nSb 5.4475 -3.8911 5.4475\nSb 5.4475 -3.8911 11.6732\nSb 5.4475 2.3346 5.4475\nSb 5.4475 2.3346 11.6732\nAl -5.4475 -2.3346 3.8911\nAl -5.4475 -2.3346 10.1168\nAl -5.4475 3.8911 3.8911\nAl -5.4475 3.8911 10.1168\nAl 0.7782 -2.3346 3.8911\nAl 0.7782 -2.3346 10.1168\nAl 0.7782 3.8911 3.8911\nAl 0.7782 3.8911 10.1168\nSb -0.7782 -0.7782 2.3346\nSb -0.7782 -0.7782 8.5603\nSb -0.7782 5.4475 2.3346\nSb -0.7782 5.4475 8.5603\nSb 5.4475 -0.7782 2.3346\nSb 5.4475 -0.7782 8.5603\nSb 5.4475 5.4475 2.3346\nSb 5.4475 5.4475 8.5603\nAl -2.3346 -5.4475 3.8911\nAl -2.3346 -5.4475 10.1168\nAl -2.3346 0.7782 3.8911\nAl -2.3346 0.7782 10.1168\nAl 3.8911 -5.4475 3.8911\nAl 3.8911 -5.4475 10.1168\nAl 3.8911 0.7782 3.8911\nAl 3.8911 0.7782 10.1168\nSb -3.8911 -3.8911 2.3346\nSb -3.8911 -3.8911 8.5603\nSb -3.8911 2.3346 2.3346\nSb -3.8911 2.3346 8.5603\nSb 2.3346 -3.8911 2.3346\nSb 2.3346 -3.8911 8.5603\nSb 2.3346 2.3346 2.3346\nSb 2.3346 2.3346 8.5603\nAl -2.3346 -2.3346 0.7782\nAl -2.3346 -2.3346 7.0039\nAl -2.3346 3.8911 0.7782\nAl -2.3346 3.8911 7.0039\nAl 3.8911 -2.3346 0.7782\nAl 3.8911 -2.3346 7.0039\nAl 3.8911 3.8911 0.7782\nAl 3.8911 3.8911 7.0039\nSb -3.8911 -0.7782 5.4475\nSb -3.8911 -0.7782 11.6732\nSb -3.8911 5.4475 5.4475\nSb -3.8911 5.4475 11.6732\nSb 2.3346 -0.7782 5.4475\nSb 2.3346 -0.7782 11.6732\nSb 2.3346 5.4475 5.4475\nSb 2.3346 5.4475 11.6732\n"</xyz><poscar_conv>"Al32Sb32\n1.0\n12.4514 0.0 0.0\n0.0 12.4514 0.0\n0.0 0.0 12.4514\nAl Sb\n32 32\nCartesian\n0.0 0.0 0.0\n6.2257 9.33855 3.11285\n6.2257 9.33855 9.33855\n9.33855 3.11285 6.2257\n9.33855 3.11285 0.0\n3.11285 9.33855 6.2257\n3.11285 9.33855 0.0\n3.11285 3.11285 6.2257\n6.2257 3.11285 3.11285\n3.11285 3.11285 0.0\n3.11285 0.0 9.33855\n3.11285 6.2257 3.11285\n3.11285 6.2257 9.33855\n9.33855 0.0 3.11285\n9.33855 0.0 9.33855\n9.33855 6.2257 3.11285\n9.33855 6.2257 9.33855\n3.11285 0.0 3.11285\n0.0 9.33855 9.33855\n6.2257 3.11285 9.33855\n0.0 3.11285 9.33855\n0.0 3.11285 3.11285\n9.33855 9.33855 0.0\n9.33855 9.33855 6.2257\n0.0 0.0 6.2257\n0.0 6.2257 0.0\n0.0 6.2257 6.2257\n6.2257 0.0 0.0\n6.2257 0.0 6.2257\n6.2257 6.2257 0.0\n0.0 9.33855 3.11285\n6.2257 6.2257 6.2257\n7.782125 1.556425 7.782125\n7.782125 7.782125 1.556425\n7.782125 7.782125 7.782125\n7.782125 4.669275 4.669275\n1.556425 10.894974999999999 10.894974999999999\n1.556425 10.894974999999999 4.669275\n1.556425 4.669275 10.894974999999999\n1.556425 4.669275 4.669275\n7.782125 1.556425 1.556425\n7.782125 4.669275 10.894974999999999\n1.556425 7.782125 7.782125\n10.894974999999999 10.894974999999999 7.782125\n1.556425 1.556425 7.782125\n4.669275 1.556425 4.669275\n4.669275 1.556425 10.894974999999999\n4.669275 7.782125 4.669275\n4.669275 7.782125 10.894974999999999\n10.894974999999999 1.556425 4.669275\n10.894974999999999 1.556425 10.894974999999999\n10.894974999999999 7.782125 4.669275\n10.894974999999999 7.782125 10.894974999999999\n4.669275 4.669275 1.556425\n4.669275 4.669275 7.782125\n4.669275 10.894974999999999 1.556425\n4.669275 10.894974999999999 7.782125\n10.894974999999999 4.669275 1.556425\n10.894974999999999 4.669275 7.782125\n10.894974999999999 10.894974999999999 1.556425\n7.782125 10.894974999999999 4.669275\n1.556425 1.556425 1.556425\n1.556425 7.782125 1.556425\n7.782125 10.894974999999999 10.894974999999999\n"</poscar_conv><contcar>"AlSb\n1.0\n3.812447552586739 0.0 2.201117518505527\n1.2708158508622465 3.5944098163596645 2.201117518505527\n0.0 0.0 4.402235037011054\nAl Sb\n1 1\nCartesian\n0.0 0.0 0.0\n1.2708175000000002 0.8986025 2.20112\n"</contcar><cif>"CIF file written using JARVIS-Tools package.\ndata_AlSb\n_symmetry_space_group_name_H-M  'F-43m'\n_cell_length_a       4.40224\n_cell_length_b       4.40224\n_cell_length_c       4.40224\n_cell_angle_alpha    60\n_cell_angle_beta     60\n_cell_angle_gamma    59.9999\n\n_symmetry_Int_Tables_number  216\n_chemical_formula_structural  AlSb\n_chemical_formula_sum  AlSb\n_cell_volume  60.326023019685195\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 Al  Al1  1  0.00000  0.00000  0.00000  1\n Sb  Sb1  1  0.25000  0.25000  0.25000  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<main_boltz><boltztrap_info><pseeb>'256.83,256.83,256.83'</pseeb><pcond>'61065.82,61065.88,61065.89'</pcond><ppf>'4028.12,4028.12,4028.13'</ppf><pkappa>'312617198643538.9,312617521356461.1,312617540000000.0'</pkappa><nseeb>'-248.11,-248.11,-248.11'</nseeb><ncond>'103751.93,103752.03,103752.04'</ncond><npf>'6386.66,6386.67,6386.67'</npf><nkappa>'501287471316399.06,501287988683600.94,501288020000000.0'</nkappa></boltztrap_info></main_boltz>
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