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<basic_info><convergence_info><converged_encut>500</converged_encut><converged_kpoint_length>30</converged_kpoint_length><kp_values>'5,10,15,20,25,30,35,40,45,50,55'</kp_values><kp_based_energies>'5.93682595,0.5627189,0.44688776,0.41092196,0.40903589,0.40854898,0.40831271,0.40829135,0.40828104,0.40828439,0.40827872'</kp_based_energies><encut_values>'500,600,650,700,750,800'</encut_values><encut_based_energies>'0.56238272,0.56281722,0.56287699,0.56287063,0.56284895,0.56281653'</encut_based_energies></convergence_info>
<wannier_band_comparison><maxdiff_mesh>'0.4635'</maxdiff_mesh><maxdiff_bz>'0.4292'</maxdiff_bz></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-22919_PBEBO</source_folder><see_also>'https://www.materialsproject.org/materials/mp-22919'</see_also><tmp_source_folder>'/rk2/knc6/JARVIS-DFT/Solar-SemiRaritan/mp-22919_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>"29.213173955758176,29.213199017074793,29.21357171114538,41.78747472185081,41.78755173042465,41.787570085735844,41.787843053782645,41.78829362315094,41.78834868826698,51.79822490473915,51.79852611326813,51.798588372350615,51.79951424459444,60.57791546439551,60.57797163473799,60.5788069616284,68.65059754114073,68.65065638204588,68.6506957799197,68.65118344106993,68.6512228388021,68.6516328802349,68.65173794050835,68.65225817347988,68.65232383587954,76.29845228732486,76.29849005644807,76.29864851425683,76.29893596717429,76.29904927429247,76.29938841722793,76.29948913447514,76.29998786226251,76.30005081038652,76.30073430115331,98.3205482296481,98.32065948368795,98.32231398861438,113.52070836128256,113.52308895099941,113.52324903113696,141.31988366230973,141.32075682236774,141.32081553708545"</two_thetas><d_hkls>"3.0570153822625814,3.057012816782412,3.0569746653119925,2.161644500656081,2.1616406952156217,2.1616397881753144,2.16162629936821,2.161604034727645,2.1616013137485925,1.7649758198312684,1.7649662652304776,1.7649642903317697,1.764934921643291,1.5285076911312907,1.528506408391206,1.5284873326559962,1.367144243891843,1.3671432157653967,1.3671425273678746,1.3671340065542779,1.3671333181706669,1.3671261537023767,1.3671243180466912,1.3671152284149022,1.3671140811567373,1.2480254765481653,1.248024952866136,1.2480227557997743,1.248018770202304,1.2480171991835205,1.2480124969509865,1.2480111005106105,1.2480041857311734,1.2480033129728259,1.247993836665014,1.0190051274208605,1.0190042722608041,1.0189915551039976,0.9217283798680798,0.9217158308747653,0.9217149870580452,0.8170250133372386,0.8170228283283747,0.8170226814019034"</d_hkls><intensities>"8.470786900567031,8.470767885385555,8.470485111527756,3.146431768678622,3.146414813088262,3.146410771670062,3.146350671130237,3.146251470458602,3.1462393471825014,1.647788672449496,1.6477590996094036,1.6477529870582142,1.6476620889992373,1.0131077013429333,1.0131047867420453,1.0130614441448942,1.3836162134293042,0.6918063483334003,0.6918051709848495,1.383581196386836,1.383578841781458,0.6917771680127804,0.6917740286508458,0.6917584836186549,0.6917565216052642,1.5385206161251719,0.5128395602781366,0.512836718091044,0.5128315622531173,0.5128295299714224,0.5128234471802017,0.5128216407649566,0.5128126960069296,0.5128115670440597,0.5127993090707812,0.6291603600392592,0.6291596983878827,0.6291498597890847,0.6125102441194066,0.612517826335314,0.6125183362986355,0.9339321160533448,0.9339524144587664,0.9339537794394173"</intensities></XRD><id>JVASP-8566</id><download_files>"FD-ELAST,JVASP-8566.zip,https://ndownloader.figshare.com/files/22980836;DFPT,JVASP-8566.zip,https://ndownloader.figshare.com/files/22946024;OPT-LOPTICS,JVASP-8566.zip,https://ndownloader.figshare.com/files/24223916;OPT-Bandst,JVASP-8566.zip,https://ndownloader.figshare.com/files/23723921;TBMBJ,JVASP-8566.zip,https://ndownloader.figshare.com/files/23606171;DFT-SCF,JVASP-8566.zip,https://ndownloader.figshare.com/files/23175596;"</download_files><tmp_id>"JVASP-8566"</tmp_id><formula>AgI</formula><tmp_formula>"AgI"</tmp_formula><elements>Ag,I</elements><tmp_elements>"Ag,I"</tmp_elements><number_uniq_species>2</number_uniq_species><method>OptB88vdW</method><tmp_method>"OptB88vdW"</tmp_method><formation_energy>-0.19091</formation_energy><relaxed_energy>0.20266</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>6.11</a_conv><b_conv>6.11</b_conv><c_conv>6.11</c_conv><alpha_conv>90.0</alpha_conv><beta_conv>90.0</beta_conv><gamma_conv>90.0</gamma_conv><a_prim>4.32</a_prim><b_prim>4.32</b_prim><c_prim>4.32</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>6.823</density><magnetization>"Ag,-0.000,-0.000,0.000,0.0,0.000;I,-0.000,-0.000,-0.000,0.0,-0.000"</magnetization><total_charge>"Ag,0.251,0.155,9.324,0.0,9.731;I,1.556,2.785,0.026,0.0,4.367"</total_charge><volume>57.136</volume><packing_fr>0.501</packing_fr><xyz>"64\n12.22796 0.0 0.0 0.0 12.22796 0.0 0.0 0.0 12.22796\nAg -4.5855 -4.5855 1.5285\nAg -4.5855 -4.5855 7.6425\nAg -4.5855 1.5285 1.5285\nAg -4.5855 1.5285 7.6425\nAg 1.5285 -4.5855 1.5285\nAg 1.5285 -4.5855 7.6425\nAg 1.5285 1.5285 1.5285\nAg 1.5285 1.5285 7.6425\nI -1.5285 -4.5855 1.5285\nI -1.5285 -4.5855 7.6425\nI -1.5285 1.5285 1.5285\nI -1.5285 1.5285 7.6425\nI 4.5855 -4.5855 1.5285\nI 4.5855 -4.5855 7.6425\nI 4.5855 1.5285 1.5285\nI 4.5855 1.5285 7.6425\nAg -4.5855 -1.5285 4.5855\nAg -4.5855 -1.5285 10.6995\nAg -4.5855 4.5855 4.5855\nAg -4.5855 4.5855 10.6995\nAg 1.5285 -1.5285 4.5855\nAg 1.5285 -1.5285 10.6995\nAg 1.5285 4.5855 4.5855\nAg 1.5285 4.5855 10.6995\nI -1.5285 -1.5285 4.5855\nI -1.5285 -1.5285 10.6995\nI -1.5285 4.5855 4.5855\nI -1.5285 4.5855 10.6995\nI 4.5855 -1.5285 4.5855\nI 4.5855 -1.5285 10.6995\nI 4.5855 4.5855 4.5855\nI 4.5855 4.5855 10.6995\nAg -1.5285 -4.5855 4.5855\nAg -1.5285 -4.5855 10.6995\nAg -1.5285 1.5285 4.5855\nAg -1.5285 1.5285 10.6995\nAg 4.5855 -4.5855 4.5855\nAg 4.5855 -4.5855 10.6995\nAg 4.5855 1.5285 4.5855\nAg 4.5855 1.5285 10.6995\nI -4.5855 -4.5855 4.5855\nI -4.5855 -4.5855 10.6995\nI -4.5855 1.5285 4.5855\nI -4.5855 1.5285 10.6995\nI 1.5285 -4.5855 4.5855\nI 1.5285 -4.5855 10.6995\nI 1.5285 1.5285 4.5855\nI 1.5285 1.5285 10.6995\nAg -1.5285 -1.5285 1.5285\nAg -1.5285 -1.5285 7.6425\nAg -1.5285 4.5855 1.5285\nAg -1.5285 4.5855 7.6425\nAg 4.5855 -1.5285 1.5285\nAg 4.5855 -1.5285 7.6425\nAg 4.5855 4.5855 1.5285\nAg 4.5855 4.5855 7.6425\nI -4.5855 -1.5285 1.5285\nI -4.5855 -1.5285 7.6425\nI -4.5855 4.5855 1.5285\nI -4.5855 4.5855 7.6425\nI 1.5285 -1.5285 1.5285\nI 1.5285 -1.5285 7.6425\nI 1.5285 4.5855 1.5285\nI 1.5285 4.5855 7.6425\n"</xyz><poscar_conv>"Ag32I32\n1.0\n12.22796 0.0 0.0\n0.0 12.22796 0.0\n0.0 0.0 12.22796\nAg I\n32 32\nCartesian\n0.0 0.0 0.0\n6.11398 9.17097 3.05699\n6.11398 9.17097 9.17097\n9.17097 3.05699 6.11398\n9.17097 3.05699 0.0\n3.05699 9.17097 6.11398\n3.05699 9.17097 0.0\n3.05699 3.05699 6.11398\n6.11398 3.05699 3.05699\n3.05699 3.05699 0.0\n3.05699 0.0 9.17097\n3.05699 6.11398 3.05699\n3.05699 6.11398 9.17097\n9.17097 0.0 3.05699\n9.17097 0.0 9.17097\n9.17097 6.11398 3.05699\n9.17097 6.11398 9.17097\n3.05699 0.0 3.05699\n0.0 9.17097 9.17097\n6.11398 3.05699 9.17097\n0.0 3.05699 9.17097\n0.0 3.05699 3.05699\n9.17097 9.17097 0.0\n9.17097 9.17097 6.11398\n0.0 0.0 6.11398\n0.0 6.11398 0.0\n0.0 6.11398 6.11398\n6.11398 0.0 0.0\n6.11398 0.0 6.11398\n6.11398 6.11398 0.0\n0.0 9.17097 3.05699\n6.11398 6.11398 6.11398\n6.11398 0.0 9.17097\n6.11398 6.11398 3.05699\n6.11398 6.11398 9.17097\n6.11398 3.05699 0.0\n0.0 9.17097 6.11398\n0.0 9.17097 0.0\n0.0 3.05699 6.11398\n0.0 3.05699 0.0\n6.11398 0.0 3.05699\n6.11398 3.05699 6.11398\n0.0 6.11398 9.17097\n9.17097 9.17097 9.17097\n0.0 0.0 9.17097\n3.05699 0.0 0.0\n3.05699 0.0 6.11398\n3.05699 6.11398 0.0\n3.05699 6.11398 6.11398\n9.17097 0.0 0.0\n9.17097 0.0 6.11398\n9.17097 6.11398 0.0\n9.17097 6.11398 6.11398\n3.05699 3.05699 3.05699\n3.05699 3.05699 9.17097\n3.05699 9.17097 3.05699\n3.05699 9.17097 9.17097\n9.17097 3.05699 3.05699\n9.17097 3.05699 9.17097\n9.17097 9.17097 3.05699\n6.11398 9.17097 0.0\n0.0 0.0 3.05699\n0.0 6.11398 3.05699\n6.11398 9.17097 6.11398\n"</poscar_conv><contcar>"AgI\n1.0\n3.7440331247468865 -0.0 2.161618412694548\n1.2480110415822956 3.5299080587129286 2.161618412694548\n0.0 -0.0 4.323236825389096\nAg I\n1 1\nCartesian\n0.0 0.0 0.0\n2.49602 1.764955 4.32324\n"</contcar><cif>"CIF file written using JARVIS-Tools package.\ndata_AgI\n_symmetry_space_group_name_H-M  'Fm-3m'\n_cell_length_a       4.32324\n_cell_length_b       4.32324\n_cell_length_c       4.32324\n_cell_angle_alpha    60\n_cell_angle_beta     60\n_cell_angle_gamma    60\n\n_symmetry_Int_Tables_number  225\n_chemical_formula_structural  AgI\n_chemical_formula_sum  AgI\n_cell_volume  57.13629864464423\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 I  I1  1  0.50000  0.50000  0.50000  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