<?xml version="1.0" encoding="UTF-8"?>
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<basic_info><convergence_info><converged_encut>650</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>'-0.04488117,-0.65287135,-0.70455827,-0.70599225,-0.70642539,-0.70644817,-0.70647066,-0.70646806,-0.70647165,-0.7064682'</kp_based_energies><encut_values>'500,550,600,650,700,750,800,850,900'</encut_values><encut_based_energies>'-0.65119269,-0.65287135,-0.65369503,-0.65398106,-0.6539302,-0.65375616,-0.6536413,-0.653401,-0.65318983'</encut_based_energies></convergence_info>
<wannier_band_comparison><maxdiff_mesh>'0.3099'</maxdiff_mesh><maxdiff_bz>'0.4052'</maxdiff_bz></wannier_band_comparison>
<vacancy_formation_energy></vacancy_formation_energy>
<raman_dat><frequencies>"184.77709,184.77709,184.77709,150.95872,150.95872,150.95872,150.95872,150.95872,150.95872,115.53916,115.53916,115.53916,52.09554,52.09554,52.09554,32.04396,32.04396,32.04396,32.04396,32.04396,32.04396,0.18888,0.18888,0.18888"</frequencies><activity>"0.0001562,8.8e-06,4.2e-06,4.1e-06,0.0001714,2.91e-05,0.0001319,5.51e-05,6.7e-06,4.89e-05,7.78e-05,2.8e-05,1.41e-05,1.3e-06,7.4e-05,1.28e-05,6.1e-06,1.91e-05,3.05e-05,2.2e-06,1.21e-05,4e-07,4e-07,8e-07"</activity><alpha>"0.0011077,7.38e-05,-0.0001477,-3.62e-05,-0.0010128,-0.000217,-0.0006872,0.0005064,-0.0001085,6.97e-05,0.0001742,-0.0002439,0.000311,-0.0,-0.0004067,0.0001503,0.0001002,-0.0002254,-0.0004759,-2.5e-05,-0.0004008,0.0,-2.69e-05,2.69e-05"</alpha><beta2>"1.44e-05,1.2e-06,5e-07,6e-07,1.79e-05,3.9e-06,1.58e-05,6.2e-06,9e-07,7e-06,1.09e-05,3.6e-06,1.4e-06,2e-07,9.5e-06,1.7e-06,8e-07,2.4e-06,2.9e-06,3e-07,7e-07,1e-07,0.0,1e-07"</beta2><indices>"1.44e-05,1.2e-06,5e-07,6e-07,1.79e-05,3.9e-06,1.58e-05,6.2e-06,9e-07,7e-06,1.09e-05,3.6e-06,1.4e-06,2e-07,9.5e-06,1.7e-06,8e-07,2.4e-06,2.9e-06,3e-07,7e-07,1e-07,0.0,1e-07"</indices><max_raman_mode>184.78</max_raman_mode></raman_dat>
<main_relax_info><source_folder>/rk2/knc6/JARVIS-DFT/Solar-Semi/mp-22922_bulk_PBEBO</source_folder><see_also>'https://www.materialsproject.org/materials/mp-22922'</see_also><tmp_source_folder>'/rk2/knc6/JARVIS-DFT/Solar-Semi/mp-22922_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>"27.819946264290785,27.820249632407737,27.820358770638002,27.82073570966254,32.23266075676583,32.23275625491398,32.23319166913033,46.22875040041886,46.228962009084796,46.22905710400425,46.2298413696081,46.22991190462663,54.81696225527754,57.47454597394909,57.47521764557819,57.47545928329925,57.47629384762504,67.44580903403073,67.44602964619493,67.447035508123,76.736674670875,85.67923732852198,103.4671017049639,134.046224842644,148.13594599183932,148.14023734965855,148.14178132459756,148.14711442642405"</two_thetas><d_hkls>"3.2068619074512945,3.206827627719391,3.2068152955954194,3.206772703950744,2.7772045649096597,2.7771965548588677,2.777160034446705,1.9637877534409036,1.963779257419145,1.9637754394139912,1.9637439522283648,1.963741120398355,1.6747072638141673,1.6034309537256473,1.6034138138596954,1.6034076477977097,1.603386351975372,1.3886022824548299,1.3885982774294339,1.3885800172233524,1.24198785857737,1.133791752940299,0.9818896287095725,0.8373536319070837,0.8017154768628236,0.8017069069298477,0.8017038238988549,0.801693175987686"</d_hkls><intensities>"2.6405619868332066,2.640492533965316,2.6404675485191307,2.640381256731188,6.923077052918626,6.923019997635464,6.92275986715347,2.379089023880961,4.758109777987363,2.379039548195013,2.378913040692047,2.378901663309976,0.8174471613833363,1.1860857517919707,1.1860410806253803,1.1860250104637757,1.1859695098332186,0.7143996958789315,0.7143925237181838,0.7143598242719519,0.9826956218658267,0.7543810518737435,0.592368392666102,0.7818540369299098,0.5565971118005805,0.556671564253058,0.556698356344891,0.5567909205375422"</intensities></XRD><id>JVASP-1954</id><download_files>"FD-ELAST,JVASP-1954.zip,https://ndownloader.figshare.com/files/22976492;DFPT,JVASP-1954.zip,https://ndownloader.figshare.com/files/22942487;OPT-LOPTICS,JVASP-1954.zip,https://ndownloader.figshare.com/files/24036782;OPT-Bandst,JVASP-1954.zip,https://ndownloader.figshare.com/files/23711972;TBMBJ,JVASP-1954.zip,https://ndownloader.figshare.com/files/23573555;DFT-SCF,JVASP-1954.zip,https://ndownloader.figshare.com/files/23152727;"</download_files><tmp_id>"JVASP-1954"</tmp_id><formula>AgCl</formula><tmp_formula>"AgCl"</tmp_formula><elements>Cl,Ag</elements><tmp_elements>"Cl,Ag"</tmp_elements><number_uniq_species>2</number_uniq_species><method>OptB88vdW</method><tmp_method>"OptB88vdW"</tmp_method><formation_energy>-0.47159</formation_energy><relaxed_energy>-0.35732</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>5.55</a_conv><b_conv>5.55</b_conv><c_conv>5.55</c_conv><alpha_conv>90.0</alpha_conv><beta_conv>90.0</beta_conv><gamma_conv>90.0</gamma_conv><a_prim>3.93</a_prim><b_prim>3.93</b_prim><c_prim>3.93</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>5.555</density><magnetization>"Cl,0.000,0.000,0.000,0.0,0.000;Ag,0.000,0.000,0.000,0.0,0.000"</magnetization><total_charge>"Cl,1.633,3.494,0.000,0.0,5.127;Ag,0.196,0.136,9.377,0.0,9.709"</total_charge><volume>42.839</volume><packing_fr>0.498</packing_fr><xyz>"64\n11.10874 0.0 0.0 0.0 11.10874 0.0 0.0 0.0 11.10874\nCl -1.3886 -4.1658 1.3886\nCl -1.3886 -4.1658 6.943\nCl -1.3886 1.3886 1.3886\nCl -1.3886 1.3886 6.943\nCl 4.1658 -4.1658 1.3886\nCl 4.1658 -4.1658 6.943\nCl 4.1658 1.3886 1.3886\nCl 4.1658 1.3886 6.943\nAg -4.1658 -4.1658 1.3886\nAg -4.1658 -4.1658 6.943\nAg -4.1658 1.3886 1.3886\nAg -4.1658 1.3886 6.943\nAg 1.3886 -4.1658 1.3886\nAg 1.3886 -4.1658 6.943\nAg 1.3886 1.3886 1.3886\nAg 1.3886 1.3886 6.943\nCl -1.3886 -1.3886 4.1658\nCl -1.3886 -1.3886 9.7201\nCl -1.3886 4.1658 4.1658\nCl -1.3886 4.1658 9.7201\nCl 4.1658 -1.3886 4.1658\nCl 4.1658 -1.3886 9.7201\nCl 4.1658 4.1658 4.1658\nCl 4.1658 4.1658 9.7201\nAg -4.1658 -1.3886 4.1658\nAg -4.1658 -1.3886 9.7201\nAg -4.1658 4.1658 4.1658\nAg -4.1658 4.1658 9.7201\nAg 1.3886 -1.3886 4.1658\nAg 1.3886 -1.3886 9.7201\nAg 1.3886 4.1658 4.1658\nAg 1.3886 4.1658 9.7201\nCl -4.1658 -4.1658 4.1658\nCl -4.1658 -4.1658 9.7201\nCl -4.1658 1.3886 4.1658\nCl -4.1658 1.3886 9.7201\nCl 1.3886 -4.1658 4.1658\nCl 1.3886 -4.1658 9.7201\nCl 1.3886 1.3886 4.1658\nCl 1.3886 1.3886 9.7201\nAg -1.3886 -4.1658 4.1658\nAg -1.3886 -4.1658 9.7201\nAg -1.3886 1.3886 4.1658\nAg -1.3886 1.3886 9.7201\nAg 4.1658 -4.1658 4.1658\nAg 4.1658 -4.1658 9.7201\nAg 4.1658 1.3886 4.1658\nAg 4.1658 1.3886 9.7201\nCl -4.1658 -1.3886 1.3886\nCl -4.1658 -1.3886 6.943\nCl -4.1658 4.1658 1.3886\nCl -4.1658 4.1658 6.943\nCl 1.3886 -1.3886 1.3886\nCl 1.3886 -1.3886 6.943\nCl 1.3886 4.1658 1.3886\nCl 1.3886 4.1658 6.943\nAg -1.3886 -1.3886 1.3886\nAg -1.3886 -1.3886 6.943\nAg -1.3886 4.1658 1.3886\nAg -1.3886 4.1658 6.943\nAg 4.1658 -1.3886 1.3886\nAg 4.1658 -1.3886 6.943\nAg 4.1658 4.1658 1.3886\nAg 4.1658 4.1658 6.943\n"</xyz><poscar_conv>"Cl32Ag32\n1.0\n11.10874 0.0 0.0\n0.0 11.10874 0.0\n0.0 0.0 11.10874\nAg Cl\n32 32\nCartesian\n5.55437 8.331555 8.331555\n0.0 8.331555 2.777185\n0.0 8.331555 8.331555\n5.55437 2.777185 2.777185\n5.55437 2.777185 8.331555\n5.55437 8.331555 2.777185\n8.331555 8.331555 0.0\n2.777185 0.0 2.777185\n2.777185 0.0 8.331555\n2.777185 5.55437 2.777185\n0.0 2.777185 8.331555\n2.777185 5.55437 8.331555\n8.331555 0.0 8.331555\n8.331555 5.55437 2.777185\n8.331555 5.55437 8.331555\n2.777185 2.777185 0.0\n2.777185 2.777185 5.55437\n2.777185 8.331555 0.0\n2.777185 8.331555 5.55437\n8.331555 2.777185 0.0\n8.331555 2.777185 5.55437\n8.331555 0.0 2.777185\n0.0 2.777185 2.777185\n8.331555 8.331555 5.55437\n0.0 5.55437 5.55437\n0.0 5.55437 0.0\n5.55437 0.0 0.0\n5.55437 0.0 5.55437\n5.55437 5.55437 0.0\n0.0 0.0 5.55437\n5.55437 5.55437 5.55437\n0.0 0.0 0.0\n5.55437 8.331555 5.55437\n5.55437 8.331555 0.0\n5.55437 2.777185 5.55437\n8.331555 0.0 5.55437\n0.0 8.331555 5.55437\n0.0 8.331555 0.0\n0.0 2.777185 5.55437\n0.0 2.777185 0.0\n8.331555 0.0 0.0\n2.777185 5.55437 5.55437\n2.777185 5.55437 0.0\n8.331555 5.55437 5.55437\n2.777185 0.0 5.55437\n8.331555 5.55437 0.0\n5.55437 2.777185 0.0\n8.331555 8.331555 2.777185\n5.55437 5.55437 8.331555\n5.55437 5.55437 2.777185\n5.55437 0.0 8.331555\n5.55437 0.0 2.777185\n0.0 5.55437 8.331555\n0.0 5.55437 2.777185\n0.0 0.0 8.331555\n0.0 0.0 2.777185\n2.777185 2.777185 2.777185\n2.777185 2.777185 8.331555\n2.777185 8.331555 2.777185\n2.777185 8.331555 8.331555\n8.331555 2.777185 2.777185\n8.331555 2.777185 8.331555\n8.331555 8.331555 8.331555\n2.777185 0.0 0.0\n"</poscar_conv><contcar>"ClAg\n1.0\n3.4013426183039868 2.4697869e-09 1.9637655341629543\n1.1337808750965332 3.2068161174242946 1.9637655341629532\n6.985615e-09 4.939575e-09 3.927532044127029\nAg Cl\n1 1\nCartesian\n0.0 0.0 0.0\n2.26756 1.60341 3.9275349999999998\n"</contcar><cif>"CIF file written using JARVIS-Tools package.\ndata_AgCl\n_symmetry_space_group_name_H-M  'Fm-3m'\n_cell_length_a       3.92753\n_cell_length_b       3.92754\n_cell_length_c       3.92753\n_cell_angle_alpha    60\n_cell_angle_beta     59.9999\n_cell_angle_gamma    60\n\n_symmetry_Int_Tables_number  225\n_chemical_formula_structural  AgCl\n_chemical_formula_sum  ClAg\n_cell_volume  42.83947843686638\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 Cl  Cl1  1  0.50000  0.50000  0.50000  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<main_boltz><boltztrap_info><pseeb>'423.33,423.33,423.33'</pseeb><pcond>'36051.4,36051.29,36051.35'</pcond><ppf>'6460.86,6460.84,6460.85'</ppf><pkappa>'419286432142741.4,419285127857258.44,419285860000000.0'</pkappa><nseeb>'-77.56,-77.56,-77.56'</nseeb><ncond>'90925.99,90925.71,90925.87'</ncond><npf>'546.94,546.93,546.94'</npf><nkappa>'154206275457307.78,154205794542692.16,154206060000000.0'</nkappa></boltztrap_info></main_boltz>
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