<?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>'13.35711209,0.29518697,0.05525223,-0.02163912,-0.02730051,-0.02932351,-0.03045306,-0.03059401,-0.03069534,-0.03071181,-0.03072124,-0.03072801,-0.03072871'</kp_based_energies><encut_values>'500,600,650,700,750,800'</encut_values><encut_based_energies>'0.29520565,0.29492656,0.29463888,0.29440546,0.29428374,0.29427192'</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-2176_bulk_PBEBO</source_folder><see_also>'https://www.materialsproject.org/materials/mp-2176'</see_also><tmp_source_folder>'/rk2/knc6/JARVIS-DFT/Solar-Semi/mp-2176_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>"25.022102378185874,25.0221730954835,25.02232989013631,25.022830570624492,28.971593639293655,28.97203084943561,28.97218514257192,41.433631915418914,41.43394528865675,41.43435570689305,41.43467572377654,41.43476321967897,41.43490534102332,49.01434999352159,49.01470978496124,49.01497334808663,49.01499032709488,49.0151916209339,49.01536404460503,49.015477483833905,49.01557405227452,49.015596353934654,49.01609550497576,49.016205659075986,60.03705277580589,60.038030555409684,60.038375618503494,66.07338902072564,138.76249765804954"</two_thetas><d_hkls>"3.5587287584747163,3.558718861209964,3.5586969171592724,3.5586268467407804,3.081954105011542,3.0819085911784163,3.081892529503725,2.179282998559799,2.1792672408360247,2.179246603651069,2.1792305124354168,2.1792261129761314,2.1792189668869866,1.8585020124016074,1.8584892124073629,1.858479835969577,1.8584792319333696,1.8584720708433617,1.8584659368668646,1.8584619012877825,1.8584584658990426,1.8584576725272208,1.8584399156425377,1.858435997052151,1.540977052505771,1.5409542955892082,1.5409462647518626,1.414075346939297,0.8236814608291569"</d_hkls><intensities>"5.632495172729439,5.632455345499014,5.6323670417184655,5.632085079954125,0.512729923341196,0.512709556242427,0.5127023688656432,2.720739103572306,2.7206798455507504,2.720602239014445,2.720541728502695,2.720525184598873,2.7204983122717943,0.889519986788483,0.889500354981022,0.8894859741577777,0.8894850477402653,0.8894740647324725,0.8894646570752429,0.8894584677527468,1.7789063979088546,0.8894519821757972,0.8894247490372557,0.8894187392893498,0.8854830890139531,0.8854379356064871,0.8854220014750015,0.7090390180467078,0.692986474154897"</intensities></XRD><id>JVASP-1198</id><download_files>"FD-ELAST,JVASP-1198.zip,https://ndownloader.figshare.com/files/22975697;DFPT,JVASP-1198.zip,https://ndownloader.figshare.com/files/22941965;OPT-LOPTICS,JVASP-1198.zip,https://ndownloader.figshare.com/files/24036173;OPT-Bandst,JVASP-1198.zip,https://ndownloader.figshare.com/files/23713679;TBMBJ,JVASP-1198.zip,https://ndownloader.figshare.com/files/23572364;DFT-SCF,JVASP-1198.zip,https://ndownloader.figshare.com/files/23127533;"</download_files><tmp_id>"JVASP-1198"</tmp_id><formula>ZnTe</formula><tmp_formula>"ZnTe"</tmp_formula><elements>Zn,Te</elements><tmp_elements>"Zn,Te"</tmp_elements><number_uniq_species>2</number_uniq_species><method>OptB88vdW</method><tmp_method>"OptB88vdW"</tmp_method><formation_energy>-0.45889</formation_energy><relaxed_energy>-0.01553</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>6.16</a_conv><b_conv>6.16</b_conv><c_conv>6.16</c_conv><alpha_conv>90.0</alpha_conv><beta_conv>90.0</beta_conv><gamma_conv>90.0</gamma_conv><a_prim>4.36</a_prim><b_prim>4.36</b_prim><c_prim>4.36</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>5.474</density><magnetization>"Zn,0.000,0.000,0.000,0.0,0.000;Te,0.000,0.000,0.000,0.0,0.000"</magnetization><total_charge>"Zn,0.557,0.406,9.769,0.0,10.732;Te,1.383,2.093,0.024,0.0,3.501"</total_charge><volume>58.544</volume><packing_fr>0.372</packing_fr><xyz>"64\n12.32758 0.0 0.0 0.0 12.32758 0.0 0.0 0.0 12.32758\nZn -5.3933 -5.3933 0.7705\nZn -5.3933 -5.3933 6.9343\nZn -5.3933 0.7705 0.7705\nZn -5.3933 0.7705 6.9343\nZn 0.7705 -5.3933 0.7705\nZn 0.7705 -5.3933 6.9343\nZn 0.7705 0.7705 0.7705\nZn 0.7705 0.7705 6.9343\nTe -0.7705 -3.8524 5.3933\nTe -0.7705 -3.8524 11.5571\nTe -0.7705 2.3114 5.3933\nTe -0.7705 2.3114 11.5571\nTe 5.3933 -3.8524 5.3933\nTe 5.3933 -3.8524 11.5571\nTe 5.3933 2.3114 5.3933\nTe 5.3933 2.3114 11.5571\nZn -5.3933 -2.3114 3.8524\nZn -5.3933 -2.3114 10.0162\nZn -5.3933 3.8524 3.8524\nZn -5.3933 3.8524 10.0162\nZn 0.7705 -2.3114 3.8524\nZn 0.7705 -2.3114 10.0162\nZn 0.7705 3.8524 3.8524\nZn 0.7705 3.8524 10.0162\nTe -0.7705 -0.7705 2.3114\nTe -0.7705 -0.7705 8.4752\nTe -0.7705 5.3933 2.3114\nTe -0.7705 5.3933 8.4752\nTe 5.3933 -0.7705 2.3114\nTe 5.3933 -0.7705 8.4752\nTe 5.3933 5.3933 2.3114\nTe 5.3933 5.3933 8.4752\nZn -2.3114 -5.3933 3.8524\nZn -2.3114 -5.3933 10.0162\nZn -2.3114 0.7705 3.8524\nZn -2.3114 0.7705 10.0162\nZn 3.8524 -5.3933 3.8524\nZn 3.8524 -5.3933 10.0162\nZn 3.8524 0.7705 3.8524\nZn 3.8524 0.7705 10.0162\nTe -3.8524 -3.8524 2.3114\nTe -3.8524 -3.8524 8.4752\nTe -3.8524 2.3114 2.3114\nTe -3.8524 2.3114 8.4752\nTe 2.3114 -3.8524 2.3114\nTe 2.3114 -3.8524 8.4752\nTe 2.3114 2.3114 2.3114\nTe 2.3114 2.3114 8.4752\nZn -2.3114 -2.3114 0.7705\nZn -2.3114 -2.3114 6.9343\nZn -2.3114 3.8524 0.7705\nZn -2.3114 3.8524 6.9343\nZn 3.8524 -2.3114 0.7705\nZn 3.8524 -2.3114 6.9343\nZn 3.8524 3.8524 0.7705\nZn 3.8524 3.8524 6.9343\nTe -3.8524 -0.7705 5.3933\nTe -3.8524 -0.7705 11.5571\nTe -3.8524 5.3933 5.3933\nTe -3.8524 5.3933 11.5571\nTe 2.3114 -0.7705 5.3933\nTe 2.3114 -0.7705 11.5571\nTe 2.3114 5.3933 5.3933\nTe 2.3114 5.3933 11.5571\n"</xyz><poscar_conv>"Zn32Te32\n1.0\n12.32758 0.0 0.0\n0.0 12.32758 0.0\n0.0 0.0 12.32758\nZn Te\n32 32\nCartesian\n0.0 0.0 0.0\n6.16379 9.245685 3.081895\n6.16379 9.245685 9.245685\n9.245685 3.081895 6.16379\n9.245685 3.081895 0.0\n3.081895 9.245685 6.16379\n3.081895 9.245685 0.0\n3.081895 3.081895 6.16379\n6.16379 3.081895 3.081895\n3.081895 3.081895 0.0\n3.081895 0.0 9.245685\n3.081895 6.16379 3.081895\n3.081895 6.16379 9.245685\n9.245685 0.0 3.081895\n9.245685 0.0 9.245685\n9.245685 6.16379 3.081895\n9.245685 6.16379 9.245685\n3.081895 0.0 3.081895\n0.0 9.245685 9.245685\n6.16379 3.081895 9.245685\n0.0 3.081895 9.245685\n0.0 3.081895 3.081895\n9.245685 9.245685 0.0\n9.245685 9.245685 6.16379\n0.0 0.0 6.16379\n0.0 6.16379 0.0\n0.0 6.16379 6.16379\n6.16379 0.0 0.0\n6.16379 0.0 6.16379\n6.16379 6.16379 0.0\n0.0 9.245685 3.081895\n6.16379 6.16379 6.16379\n7.704737499999999 1.5409475 7.704737499999999\n7.704737499999999 7.704737499999999 1.5409475\n7.704737499999999 7.704737499999999 7.704737499999999\n7.704737499999999 4.6228425 4.6228425\n1.5409475 10.7866325 10.7866325\n1.5409475 10.7866325 4.6228425\n1.5409475 4.6228425 10.7866325\n1.5409475 4.6228425 4.6228425\n7.704737499999999 1.5409475 1.5409475\n7.704737499999999 4.6228425 10.7866325\n1.5409475 7.704737499999999 7.704737499999999\n10.7866325 10.7866325 7.704737499999999\n1.5409475 1.5409475 7.704737499999999\n4.6228425 1.5409475 4.6228425\n4.6228425 1.5409475 10.7866325\n4.6228425 7.704737499999999 4.6228425\n4.6228425 7.704737499999999 10.7866325\n10.7866325 1.5409475 4.6228425\n10.7866325 1.5409475 10.7866325\n10.7866325 7.704737499999999 4.6228425\n10.7866325 7.704737499999999 10.7866325\n4.6228425 4.6228425 1.5409475\n4.6228425 4.6228425 7.704737499999999\n4.6228425 10.7866325 1.5409475\n4.6228425 10.7866325 7.704737499999999\n10.7866325 4.6228425 1.5409475\n10.7866325 4.6228425 7.704737499999999\n10.7866325 10.7866325 1.5409475\n7.704737499999999 10.7866325 4.6228425\n1.5409475 1.5409475 1.5409475\n1.5409475 7.704737499999999 1.5409475\n7.704737499999999 10.7866325 10.7866325\n"</poscar_conv><contcar>"ZnTe\n1.0\n3.774536153388946 1.896638e-09 2.1792292397647874\n1.2581783873848023 3.558666821438028 2.1792292397647874\n1.9635443e-09 1.3884356e-09 4.358459472727658\nZn Te\n1 1\nCartesian\n0.0 0.0 0.0\n1.25818 0.8896675 2.17923\n"</contcar><cif>"CIF file written using JARVIS-Tools package.\ndata_ZnTe\n_symmetry_space_group_name_H-M  'F-43m'\n_cell_length_a       4.35846\n_cell_length_b       4.35846\n_cell_length_c       4.35846\n_cell_angle_alpha    60\n_cell_angle_beta     60\n_cell_angle_gamma    60\n\n_symmetry_Int_Tables_number  216\n_chemical_formula_structural  ZnTe\n_chemical_formula_sum  ZnTe\n_cell_volume  58.544207385415206\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 Te  Te1  1  0.25000  0.25000  0.25000  1\n Zn  Zn1  1  0.00000  0.00000  0.00000  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<main_boltz><boltztrap_info><pseeb>'267.69,267.69,267.69'</pseeb><pcond>'47218.84,47218.93,47218.98'</pcond><ppf>'3383.66,3383.66,3383.67'</ppf><pkappa>'259269485917217.72,259269970062492.53,259270244020289.75'</pkappa><nseeb>'-50.48,-50.48,-50.48'</nseeb><ncond>'144036.24,144036.51,144036.66'</ncond><npf>'367.08,367.08,367.08'</npf><nkappa>'274857186273846.97,274857696565206.28,274857987160946.72'</nkappa></boltztrap_info></main_boltz>
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