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<basic_info><convergence_info><converged_encut>650</converged_encut><converged_kpoint_length>20</converged_kpoint_length><kp_values>'5,10,15,20,25,30,35,40,45'</kp_values><kp_based_energies>'-2.8110744,-3.03837263,-3.05534603,-3.05548818,-3.05549892,-3.05549375,-3.05550296,-3.05550177,-3.05550552'</kp_based_energies><encut_values>'500,550,600,650,700,750,800,850,900'</encut_values><encut_based_energies>'-3.03601688,-3.03837263,-3.0396897,-3.04024123,-3.04037585,-3.04036159,-3.04033602,-3.04031123,-3.04029867'</encut_based_energies></convergence_info>
<wannier_band_comparison></wannier_band_comparison>
<vacancy_formation_energy></vacancy_formation_energy>
<raman_dat><frequencies>"197.40096,197.40096,197.40096,184.19361,184.19361,184.19361,184.19361,184.19361,184.19361,173.68988,173.68988,173.68988,137.96168,137.96168,137.96168,82.90973,82.90973,82.90973,82.90973,82.90973,82.90973,0.0154,0.0154,0.0154"</frequencies><activity>"8e-07,1.5e-06,9e-07,1.2e-06,5e-07,8e-07,0.0,2e-07,2e-06,4.5e-06,2.4e-06,2e-07,5e-07,1.3e-06,5e-06,2e-07,5e-07,2.7e-06,2e-07,7e-07,1.1e-06,1.1e-06,2e-07,0.0"</activity><alpha>"-0.0001322,-0.0001322,4.41e-05,-0.0001342,-8.95e-05,0.0,0.0,4.47e-05,8.95e-05,-0.0002722,-9.07e-05,4.54e-05,8.93e-05,4.47e-05,-8.93e-05,4.4e-05,-8.8e-05,-8.8e-05,4.4e-05,0.0,0.0001319,-0.00013,4.33e-05,0.0"</alpha><beta2>"0.0,1e-07,1e-07,1e-07,0.0,1e-07,0.0,0.0,2e-07,2e-07,3e-07,0.0,0.0,2e-07,7e-07,0.0,0.0,3e-07,0.0,1e-07,1e-07,1e-07,0.0,0.0"</beta2><indices>"0.0,1e-07,1e-07,1e-07,0.0,1e-07,0.0,0.0,2e-07,2e-07,3e-07,0.0,0.0,2e-07,7e-07,0.0,0.0,3e-07,0.0,1e-07,1e-07,1e-07,0.0,0.0"</indices><max_raman_mode>197.4</max_raman_mode></raman_dat>
<main_relax_info><source_folder>/rk2/knc6/JARVIS-DFT/Ehull-bulk/mp-22862_PBEBO</source_folder><see_also>'https://www.materialsproject.org/materials/mp-22862'</see_also><tmp_source_folder>'/rk2/knc6/JARVIS-DFT/Ehull-bulk/mp-22862_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><XRD><two_thetas>"27.533233212369232,27.533282036468883,27.533449870544313,27.53401397588221,31.898115485709518,31.8982708424601,31.898417666469072,45.734596816937824,45.73470515684711,45.734991164879304,45.73549647340164,45.73565641300046,45.73582148755638,56.84051281756616,56.84062065748147,56.840991360246534,56.842237329175404,66.67437234339106,66.67472993864887,66.67506789405911,75.82065659889814,75.82089666416697,75.8211506795811,75.8214084878663,75.8216485523392,75.82206563003965,75.8223196441445,75.82239122209567,75.82246573619398,75.82263128552835,75.82295981293562,111.0463693343649,131.38506225852305,164.38823837131184,164.39054485565015,164.3912053079415,164.39207036094666,164.39545123887677,164.39689340244635,164.40318580479462,164.40471251587786,164.40608092953,164.40752405183085,164.40780341846653,164.41077398616778"</two_thetas><d_hkls>"3.2396008811714396,3.239595247443107,3.2395758815136335,3.2395107926404805,2.805563589393214,2.8055502799940277,2.8055377017148695,1.983849022160198,1.9838445748812208,1.9838328345519598,1.9838120925377898,1.983805527400744,1.9837987515356417,1.6198004405857198,1.6197976237215534,1.6197879407568168,1.6197553963202402,1.402781794696607,1.4027751399970139,1.4027688508574347,1.2546965825991414,1.2546932073516104,1.2546896359948811,1.2546860113389706,1.2546826361767514,1.2546767723712042,1.2546732011548143,1.254672194836141,1.2546711472402357,1.2546688197854214,1.2546642010584321,0.9351792659654833,0.8459102615959886,0.7781302282560616,0.77812808134017,0.7781274666398864,0.7781266615529165,0.7781235154809346,0.7781221736911466,0.7781163207326216,0.7781149010097429,0.778113628612978,0.7781122868743354,0.7781120271488334,0.7781092657264426"</d_hkls><intensities>"0.5535158166146887,0.5535124528886892,0.5535008901720043,0.5534620288497784,9.160278563733783,9.160148572040374,9.160025722015027,2.9988008840731477,2.998777676442116,2.9987164113589473,2.9986081742264377,2.99857391615366,2.998538558711173,1.4529168944812276,1.4529075866843817,1.4528755914537108,1.4527680589351801,0.8502930285231456,0.8502779715890311,0.850263741959682,0.5651359844108171,0.565130606980171,1.1302498343284078,0.5651191424909039,0.5651137653545375,0.5651044235587318,0.565098734226854,0.5650971310631769,0.5650954621456231,0.5650917543114163,0.5650843963562332,0.5838763784712325,0.6979398818141695,1.023425409436597,1.02357560437534,1.0236186202913633,1.0236749675888142,1.023895249369293,1.023989243009593,1.0243995574232414,1.0244991612150378,1.024588454215583,1.0246826392347326,1.0247008740527008,1.024894809549912"</intensities></XRD><id>JVASP-23862</id><download_files>"FD-ELAST,JVASP-23862.zip,https://ndownloader.figshare.com/files/23044712;DFPT,JVASP-23862.zip,https://ndownloader.figshare.com/files/22949000;OPT-LOPTICS,JVASP-23862.zip,https://ndownloader.figshare.com/files/24273995;OPT-Bandst,JVASP-23862.zip,https://ndownloader.figshare.com/files/23838173;TBMBJ,JVASP-23862.zip,https://ndownloader.figshare.com/files/23622269;DFT-SCF,JVASP-23862.zip,https://ndownloader.figshare.com/files/23286995;"</download_files><tmp_id>"JVASP-23862"</tmp_id><formula>NaCl</formula><tmp_formula>"NaCl"</tmp_formula><elements>Na,Cl</elements><tmp_elements>"Na,Cl"</tmp_elements><number_uniq_species>2</number_uniq_species><method>OptB88vdW</method><tmp_method>"OptB88vdW"</tmp_method><formation_energy>-1.93651</formation_energy><relaxed_energy>-1.53209</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>5.61</a_conv><b_conv>5.61</b_conv><c_conv>5.61</c_conv><alpha_conv>90.0</alpha_conv><beta_conv>90.0</beta_conv><gamma_conv>90.0</gamma_conv><a_prim>3.97</a_prim><b_prim>3.97</b_prim><c_prim>3.97</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>2.197</density><magnetization>"n;a"</magnetization><total_charge>"Na,0.042,5.986,0.000,0.0,6.028;Cl,1.617,3.606,0.000,0.0,5.222"</total_charge><volume>44.166</volume><packing_fr>0.648</packing_fr><xyz>"64\n11.22224 0.0 0.0 0.0 11.22224 0.0 0.0 0.0 11.22224\nNa -4.2083 -4.2083 1.4028\nNa -4.2083 -4.2083 7.0139\nNa -4.2083 1.4028 1.4028\nNa -4.2083 1.4028 7.0139\nNa 1.4028 -4.2083 1.4028\nNa 1.4028 -4.2083 7.0139\nNa 1.4028 1.4028 1.4028\nNa 1.4028 1.4028 7.0139\nCl -4.2083 -1.4028 1.4028\nCl -4.2083 -1.4028 7.0139\nCl -4.2083 4.2083 1.4028\nCl -4.2083 4.2083 7.0139\nCl 1.4028 -1.4028 1.4028\nCl 1.4028 -1.4028 7.0139\nCl 1.4028 4.2083 1.4028\nCl 1.4028 4.2083 7.0139\nNa -4.2083 -1.4028 4.2083\nNa -4.2083 -1.4028 9.8195\nNa -4.2083 4.2083 4.2083\nNa -4.2083 4.2083 9.8195\nNa 1.4028 -1.4028 4.2083\nNa 1.4028 -1.4028 9.8195\nNa 1.4028 4.2083 4.2083\nNa 1.4028 4.2083 9.8195\nCl -4.2083 -4.2083 4.2083\nCl -4.2083 -4.2083 9.8195\nCl -4.2083 1.4028 4.2083\nCl -4.2083 1.4028 9.8195\nCl 1.4028 -4.2083 4.2083\nCl 1.4028 -4.2083 9.8195\nCl 1.4028 1.4028 4.2083\nCl 1.4028 1.4028 9.8195\nNa -1.4028 -4.2083 4.2083\nNa -1.4028 -4.2083 9.8195\nNa -1.4028 1.4028 4.2083\nNa -1.4028 1.4028 9.8195\nNa 4.2083 -4.2083 4.2083\nNa 4.2083 -4.2083 9.8195\nNa 4.2083 1.4028 4.2083\nNa 4.2083 1.4028 9.8195\nCl -1.4028 -1.4028 4.2083\nCl -1.4028 -1.4028 9.8195\nCl -1.4028 4.2083 4.2083\nCl -1.4028 4.2083 9.8195\nCl 4.2083 -1.4028 4.2083\nCl 4.2083 -1.4028 9.8195\nCl 4.2083 4.2083 4.2083\nCl 4.2083 4.2083 9.8195\nNa -1.4028 -1.4028 1.4028\nNa -1.4028 -1.4028 7.0139\nNa -1.4028 4.2083 1.4028\nNa -1.4028 4.2083 7.0139\nNa 4.2083 -1.4028 1.4028\nNa 4.2083 -1.4028 7.0139\nNa 4.2083 4.2083 1.4028\nNa 4.2083 4.2083 7.0139\nCl -1.4028 -4.2083 1.4028\nCl -1.4028 -4.2083 7.0139\nCl -1.4028 1.4028 1.4028\nCl -1.4028 1.4028 7.0139\nCl 4.2083 -4.2083 1.4028\nCl 4.2083 -4.2083 7.0139\nCl 4.2083 1.4028 1.4028\nCl 4.2083 1.4028 7.0139\n"</xyz><poscar_conv>"Na32Cl32\n1.0\n11.22224 0.0 0.0\n0.0 11.22224 0.0\n0.0 0.0 11.22224\nNa Cl\n32 32\nCartesian\n0.0 0.0 0.0\n5.61112 8.41668 2.80556\n5.61112 8.41668 8.41668\n8.41668 2.80556 5.61112\n8.41668 2.80556 0.0\n2.80556 8.41668 5.61112\n2.80556 8.41668 0.0\n2.80556 2.80556 5.61112\n5.61112 2.80556 2.80556\n2.80556 2.80556 0.0\n2.80556 0.0 8.41668\n2.80556 5.61112 2.80556\n2.80556 5.61112 8.41668\n8.41668 0.0 2.80556\n8.41668 0.0 8.41668\n8.41668 5.61112 2.80556\n8.41668 5.61112 8.41668\n2.80556 0.0 2.80556\n0.0 8.41668 8.41668\n5.61112 2.80556 8.41668\n0.0 2.80556 8.41668\n0.0 2.80556 2.80556\n8.41668 8.41668 0.0\n8.41668 8.41668 5.61112\n0.0 0.0 5.61112\n0.0 5.61112 0.0\n0.0 5.61112 5.61112\n5.61112 0.0 0.0\n5.61112 0.0 5.61112\n5.61112 5.61112 0.0\n0.0 8.41668 2.80556\n5.61112 5.61112 5.61112\n8.41668 2.80556 8.41668\n8.41668 8.41668 2.80556\n8.41668 8.41668 8.41668\n8.41668 0.0 0.0\n2.80556 5.61112 5.61112\n2.80556 5.61112 0.0\n2.80556 0.0 5.61112\n2.80556 0.0 0.0\n8.41668 2.80556 2.80556\n8.41668 0.0 5.61112\n2.80556 8.41668 8.41668\n5.61112 5.61112 8.41668\n2.80556 2.80556 8.41668\n0.0 2.80556 0.0\n0.0 2.80556 5.61112\n0.0 8.41668 0.0\n0.0 8.41668 5.61112\n5.61112 2.80556 0.0\n5.61112 2.80556 5.61112\n5.61112 8.41668 0.0\n5.61112 8.41668 5.61112\n0.0 0.0 2.80556\n0.0 0.0 8.41668\n0.0 5.61112 2.80556\n0.0 5.61112 8.41668\n5.61112 0.0 2.80556\n5.61112 0.0 8.41668\n5.61112 5.61112 2.80556\n8.41668 5.61112 0.0\n2.80556 2.80556 2.80556\n2.80556 8.41668 2.80556\n8.41668 5.61112 5.61112\n"</poscar_conv><contcar>"NaCl\n1.0\n3.4360963088789007 -2.8895741e-09 1.983831700551504\n1.1453654335686507 3.239583076001878 1.9838317005515027\n-8.1729468e-09 -5.7791469e-09 3.9676624294149256\nNa Cl\n1 1\nCartesian\n0.0 0.0 0.0\n2.290735 1.61979 3.96766\n"</contcar><cif>"CIF file written using JARVIS-Tools package.\ndata_NaCl\n_symmetry_space_group_name_H-M  'Fm-3m'\n_cell_length_a       3.96767\n_cell_length_b       3.96766\n_cell_length_c       3.96766\n_cell_angle_alpha    60\n_cell_angle_beta     60\n_cell_angle_gamma    59.9999\n\n_symmetry_Int_Tables_number  225\n_chemical_formula_structural  NaCl\n_chemical_formula_sum  NaCl\n_cell_volume  44.16611159502093\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 Cl  Cl1  1  0.50000  0.50000  0.50000  1\n Na  Na1  1  -0.00000  0.00000  0.00000  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<main_boltz><boltztrap_info><pseeb>'454.5,454.5,454.5'</pseeb><pcond>'7860.63,7860.64,7860.65'</pcond><ppf>'1623.79,1623.79,1623.79'</ppf><pkappa>'106418955109238.4,106419114890761.62,106419260000000.0'</pkappa><nseeb>'-114.74,-114.74,-114.74'</nseeb><ncond>'61440.78,61440.87,61440.96'</ncond><npf>'808.94,808.94,808.95'</npf><nkappa>'125754050589096.9,125754239410903.05,125754410000000.0'</nkappa></boltztrap_info></main_boltz>
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