<?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>25</converged_kpoint_length><kp_values>'5,10,15,20,25,30,35,40,45,50'</kp_values><kp_based_energies>'3.94555634,-0.12431277,-0.19603579,-0.2155163,-0.21633301,-0.21660778,-0.21661647,-0.21663143,-0.21663212,-0.21663361'</kp_based_energies><encut_values>'500,600,650,700,750,800'</encut_values><encut_based_energies>'-0.1244001,-0.12414107,-0.12397372,-0.12388892,-0.12385187,-0.12389582'</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-SemiRaritan/mp-23231_PBEBO</source_folder><see_also>'https://www.materialsproject.org/materials/mp-23231'</see_also><tmp_source_folder>'/rk2/knc6/JARVIS-DFT/Solar-SemiRaritan/mp-23231_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>"30.908246724954907,30.908266851217466,44.276257058835,44.276301484595216,54.9722399070662,54.97229040641466,54.97232600211585,64.40773945611748,64.40778530713057,73.14471753196578,73.14474993861086,73.14479119765599,73.14480394967366,73.14482360428843,81.49208607856943,81.49211743813036,81.49213406131337,81.49216970405956,81.4921930068115,106.14581483143974,124.2011249687762,124.2011897237153,124.2012749657965,124.20129545289375,134.75767721571358,147.7917163632787,147.79181334447483,147.79205499361646,147.79211318284874,147.7921236860535,147.79221016511116,171.16109953128677,171.16153079504298,171.16186722186154,171.16201722178653,171.16210880099717,171.16255554018704,171.16271441771033,171.16294387306388,171.1630265954738,171.16316446786357,171.16336635945126"</two_thetas><d_hkls>"2.893119335112662,2.893117497134254,2.0457447586849007,2.0457428092140257,1.6703438299727167,1.670342415095195,1.6703414177857954,1.446559667556331,1.446558748567127,1.2938426962146137,1.293842203032613,1.293841575130654,1.2938413810638656,1.2938410819499355,1.1811111108184396,1.1811107356424053,1.1811105367679462,1.1811101103498094,1.1811098315635489,0.9643724867574923,0.872308185127058,0.8723079241374849,0.8723075805767967,0.8723074980054708,0.8351712075475975,0.8024071757102456,0.80240697964707,0.8024064911171582,0.8024063734795368,0.8024063522458742,0.8024061774169493,0.7732190501511804,0.7732188252507477,0.7732186498146777,0.7732185715965793,0.7732185238428698,0.7732182908992009,0.7732182080583996,0.7732180884200568,0.7732180452892458,0.7732179734045771,0.7732178681432688"</d_hkls><intensities>"5.662034115094799,11.324048508464728,4.085517414990223,8.17100976474995,1.0497007138896717,2.0993953893065207,1.0496955664773868,0.6404207047218735,1.280838606753114,0.8780274252256283,0.8780263273660787,1.7560498592237057,0.8780244976058691,0.8780238317581406,0.6615858462472901,0.6615852420401899,0.6615849217605614,0.6615842350313821,0.6615837860579225,1.3764266291933862,1.02477221078409,0.5123865320011869,0.5123870935835089,0.5123872285547717,0.6088874627511738,0.840761690967552,0.8407641722853801,0.8407703550806384,0.8407718439151932,0.8407721126516631,0.8407743253238857,3.0529714397932053,3.05312044748969,3.0532366977862506,3.053288532225588,3.053320179486568,3.0534745696899774,3.0535294805073834,3.0536087877273386,3.053637380287933,6.107370072670423,3.0537548235129384"</intensities></XRD><id>JVASP-8583</id><download_files>"FD-ELAST,JVASP-8583.zip,https://ndownloader.figshare.com/files/22980929;DFPT,JVASP-8583.zip,https://ndownloader.figshare.com/files/22946057;OPT-LOPTICS,JVASP-8583.zip,https://ndownloader.figshare.com/files/24224027;OPT-Bandst,JVASP-8583.zip,https://ndownloader.figshare.com/files/23724023;TBMBJ,JVASP-8583.zip,https://ndownloader.figshare.com/files/23606348;DFT-SCF,JVASP-8583.zip,https://ndownloader.figshare.com/files/23175638;"</download_files><tmp_id>"JVASP-8583"</tmp_id><formula>AgBr</formula><tmp_formula>"AgBr"</tmp_formula><elements>Br,Ag</elements><tmp_elements>"Br,Ag"</tmp_elements><number_uniq_species>2</number_uniq_species><method>OptB88vdW</method><tmp_method>"OptB88vdW"</tmp_method><formation_energy>-0.34729</formation_energy><relaxed_energy>-0.11071</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>5.79</a_conv><b_conv>5.79</b_conv><c_conv>5.79</c_conv><alpha_conv>90.0</alpha_conv><beta_conv>90.0</beta_conv><gamma_conv>90.0</gamma_conv><a_prim>4.09</a_prim><b_prim>4.09</b_prim><c_prim>4.09</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>6.438</density><magnetization>"Br,-0.000,0.000,-0.000,0.0,0.000;Ag,-0.000,-0.000,0.000,0.0,-0.000"</magnetization><total_charge>"Br,1.672,3.251,0.024,0.0,4.947;Ag,0.218,0.142,9.358,0.0,9.717"</total_charge><volume>48.43</volume><packing_fr>0.486</packing_fr><xyz>"64\n11.57232 0.0 0.0 0.0 11.57232 0.0 0.0 0.0 11.57232\nBr -4.3396 -1.4465 1.4465\nBr -4.3396 -1.4465 7.2327\nBr -4.3396 4.3396 1.4465\nBr -4.3396 4.3396 7.2327\nBr 1.4465 -1.4465 1.4465\nBr 1.4465 -1.4465 7.2327\nBr 1.4465 4.3396 1.4465\nBr 1.4465 4.3396 7.2327\nAg -4.3396 -4.3396 1.4465\nAg -4.3396 -4.3396 7.2327\nAg -4.3396 1.4465 1.4465\nAg -4.3396 1.4465 7.2327\nAg 1.4465 -4.3396 1.4465\nAg 1.4465 -4.3396 7.2327\nAg 1.4465 1.4465 1.4465\nAg 1.4465 1.4465 7.2327\nBr -4.3396 -4.3396 4.3396\nBr -4.3396 -4.3396 10.1258\nBr -4.3396 1.4465 4.3396\nBr -4.3396 1.4465 10.1258\nBr 1.4465 -4.3396 4.3396\nBr 1.4465 -4.3396 10.1258\nBr 1.4465 1.4465 4.3396\nBr 1.4465 1.4465 10.1258\nAg -4.3396 -1.4465 4.3396\nAg -4.3396 -1.4465 10.1258\nAg -4.3396 4.3396 4.3396\nAg -4.3396 4.3396 10.1258\nAg 1.4465 -1.4465 4.3396\nAg 1.4465 -1.4465 10.1258\nAg 1.4465 4.3396 4.3396\nAg 1.4465 4.3396 10.1258\nBr -1.4465 -1.4465 4.3396\nBr -1.4465 -1.4465 10.1258\nBr -1.4465 4.3396 4.3396\nBr -1.4465 4.3396 10.1258\nBr 4.3396 -1.4465 4.3396\nBr 4.3396 -1.4465 10.1258\nBr 4.3396 4.3396 4.3396\nBr 4.3396 4.3396 10.1258\nAg -1.4465 -4.3396 4.3396\nAg -1.4465 -4.3396 10.1258\nAg -1.4465 1.4465 4.3396\nAg -1.4465 1.4465 10.1258\nAg 4.3396 -4.3396 4.3396\nAg 4.3396 -4.3396 10.1258\nAg 4.3396 1.4465 4.3396\nAg 4.3396 1.4465 10.1258\nBr -1.4465 -4.3396 1.4465\nBr -1.4465 -4.3396 7.2327\nBr -1.4465 1.4465 1.4465\nBr -1.4465 1.4465 7.2327\nBr 4.3396 -4.3396 1.4465\nBr 4.3396 -4.3396 7.2327\nBr 4.3396 1.4465 1.4465\nBr 4.3396 1.4465 7.2327\nAg -1.4465 -1.4465 1.4465\nAg -1.4465 -1.4465 7.2327\nAg -1.4465 4.3396 1.4465\nAg -1.4465 4.3396 7.2327\nAg 4.3396 -1.4465 1.4465\nAg 4.3396 -1.4465 7.2327\nAg 4.3396 4.3396 1.4465\nAg 4.3396 4.3396 7.2327\n"</xyz><poscar_conv>"Br32Ag32\n1.0\n11.57232 0.0 0.0\n0.0 11.57232 0.0\n0.0 0.0 11.57232\nAg Br\n32 32\nCartesian\n5.78616 8.67924 8.67924\n0.0 8.67924 2.89308\n0.0 8.67924 8.67924\n5.78616 2.89308 2.89308\n5.78616 2.89308 8.67924\n5.78616 8.67924 2.89308\n8.67924 8.67924 0.0\n2.89308 0.0 2.89308\n2.89308 0.0 8.67924\n2.89308 5.78616 2.89308\n0.0 2.89308 8.67924\n2.89308 5.78616 8.67924\n8.67924 0.0 8.67924\n8.67924 5.78616 2.89308\n8.67924 5.78616 8.67924\n2.89308 2.89308 0.0\n2.89308 2.89308 5.78616\n2.89308 8.67924 0.0\n2.89308 8.67924 5.78616\n8.67924 2.89308 0.0\n8.67924 2.89308 5.78616\n8.67924 0.0 2.89308\n0.0 2.89308 2.89308\n8.67924 8.67924 5.78616\n0.0 5.78616 5.78616\n0.0 5.78616 0.0\n5.78616 0.0 0.0\n5.78616 0.0 5.78616\n5.78616 5.78616 0.0\n0.0 0.0 5.78616\n5.78616 5.78616 5.78616\n0.0 0.0 0.0\n8.67924 5.78616 5.78616\n8.67924 5.78616 0.0\n8.67924 0.0 5.78616\n5.78616 2.89308 5.78616\n2.89308 5.78616 5.78616\n2.89308 5.78616 0.0\n2.89308 0.0 5.78616\n2.89308 0.0 0.0\n5.78616 2.89308 0.0\n0.0 8.67924 5.78616\n0.0 8.67924 0.0\n5.78616 8.67924 5.78616\n0.0 2.89308 5.78616\n5.78616 8.67924 0.0\n8.67924 0.0 0.0\n5.78616 5.78616 2.89308\n8.67924 8.67924 8.67924\n8.67924 8.67924 2.89308\n8.67924 2.89308 8.67924\n8.67924 2.89308 2.89308\n2.89308 8.67924 8.67924\n2.89308 8.67924 2.89308\n2.89308 2.89308 8.67924\n2.89308 2.89308 2.89308\n0.0 0.0 2.89308\n0.0 0.0 8.67924\n0.0 5.78616 2.89308\n0.0 5.78616 8.67924\n5.78616 0.0 2.89308\n5.78616 0.0 8.67924\n5.78616 5.78616 8.67924\n0.0 2.89308 0.0\n"</poscar_conv><contcar>"BrAg\n1.0\n3.5432822312192767 -1.6719383e-09 2.045714847638889\n1.181094405100497 3.3406392064437584 2.0457148476388913\n6.4598736e-09 4.5678211e-09 4.091430672900121\nAg Br\n1 1\nCartesian\n0.0 0.0 0.0\n2.362185 1.67032 4.091425\n"</contcar><cif>"CIF file written using JARVIS-Tools package.\ndata_AgBr\n_symmetry_space_group_name_H-M  'Fm-3m'\n_cell_length_a       4.09143\n_cell_length_b       4.09143\n_cell_length_c       4.09143\n_cell_angle_alpha    60.0001\n_cell_angle_beta     60\n_cell_angle_gamma    60.0001\n\n_symmetry_Int_Tables_number  225\n_chemical_formula_structural  AgBr\n_chemical_formula_sum  BrAg\n_cell_volume  48.42955921337192\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 Ag  Ag1  1  -0.00000  -0.00000  0.00000  1\n Br  Br1  1  0.50000  0.50000  0.50000  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