<?xml version="1.0" encoding="UTF-8"?>
<?xml-stylesheet type="text/xsl" href="jarvisdft.xsl"?>
<basic_info><convergence_info><converged_encut>600</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>'13.0798098,2.1487717,1.08150828,1.03787389,1.02562309,1.0187221,1.01632995,1.01605861,1.01578661,1.01565611,1.0155902,1.01555023,1.01554021'</kp_based_energies><encut_values>'500,550,600,650,700,750,800,850'</encut_values><encut_based_energies>'2.14847767,2.1487717,2.1490698,2.14933034,2.14951583,2.14956215,2.14955432,2.14948189'</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-12779_PBEBO</source_folder><see_also>'https://www.materialsproject.org/materials/mp-12779'</see_also><tmp_source_folder>'/rk2/knc6/JARVIS-DFT/Solar-SemiRaritan/mp-12779_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>"22.103209594963207,22.103667704753764,23.284010059606796,25.021825126576264,25.02223267047527,32.321175610020966,32.32149801156101,38.78283323649974,38.78365883096817,41.9901195187874,41.99037718161504,45.087166129072216,45.088139755074955,45.726643235828774,45.727365465872104,46.7117255973911,51.34812292776025,58.48089353388732,58.48170237210583,65.32395870691795,65.3241484071682,70.21034791421654,70.21199667631713,72.40350706288281,72.40441125613445,72.40495376991332,75.10047864793331,78.63784555205926,83.21946744337285,87.9011693223178,91.34436950613231,91.34523163105186,91.34574890614981,97.96916357267936,97.97038198331994,97.97177445706558,111.04656015554114,117.67225121186266,117.67361370571803,117.67517086235887,122.91056966368757,122.91241764142481,122.91549769005184,125.42141326142847,125.42479779911108,125.42585549630137,128.6654986002377,128.66748554377347,128.67079723887065,133.227707969032,154.8716559554229,154.87815163523845,154.880181857283,169.82376129471547"</two_thetas><d_hkls>"4.021637851899459,4.021555537681976,3.8202933985330074,3.558767561867263,3.5587105234143994,2.7698008456865453,2.769773953964486,2.3219095384043835,2.321862013296019,2.151680156245657,2.151667549336159,2.0108189259497293,2.010777768840988,1.9841755705276605,1.9841459132611134,1.944603126062436,1.7793837809336315,1.578215471647447,1.5781955727059398,1.428471403363418,1.428467714502529,1.3405459506331527,1.3405185125606585,1.3052495208891768,1.305235449955463,1.3052270076136627,1.2649296049342171,1.2166598818597496,1.1609310066480094,1.1107753782917384,1.077676843049639,1.0776689233232501,1.0776641715712256,1.0217180580326357,1.0217086094964303,1.0216978114903095,0.9351781966014798,0.900933000016899,0.9009265218795962,0.9009191184652181,0.8775967488759309,0.8775890504644563,0.8775762202288641,0.8674664839478614,0.8674532665039222,0.867449136176593,0.855318799515414,0.8553116726190644,0.855299794854368,0.8399188018705912,0.7898341750830962,0.7898241981094419,0.7898210803827102,0.7739698461347946"</d_hkls><intensities>"6.9708533425769446,3.485327805488951,6.0407618347302,4.6494841203763135,2.3246305611099785,2.606726432975621,1.3033567052918544,3.206997741549808,6.413608579706261,6.611431939991886,3.3056331137605235,1.036204384603722,0.5180464827529846,1.9554817487041427,3.9107798322816296,0.8451874440104515,0.6889901423236668,2.423628521465116,1.2117796176346531,1.6686840467813426,0.8343285266730491,1.067387395685836,0.5336565417190611,1.2629739765586832,1.2629375168428998,1.2628826568537552,0.8658696733484464,0.9760557577768166,0.675662144887287,0.5923828457948085,0.7060120590336921,0.7060063674140166,0.7059845131231101,0.663846314673403,0.6638335031325139,0.6638436321994962,0.639363090378606,0.6474132098688414,0.6474165045294749,0.6474444284125995,0.545614346193173,0.5456273319213581,0.5456489789755973,0.7313568670472327,0.731403626907961,0.7313883925224622,0.585671512764785,0.5856910422714182,0.585723597477764,0.8118519193262432,1.5020169291940282,1.5024309942986036,1.5024991343625922,1.4838281627771588"</intensities></XRD><id>JVASP-7757</id><download_files>"FD-ELAST,JVASP-7757.zip,https://ndownloader.figshare.com/files/23070896;FD-ELAST,JVASP-7757.zip,https://ndownloader.figshare.com/files/22980518;DFPT,JVASP-7757.zip,https://ndownloader.figshare.com/files/22945052;OPT-LOPTICS,JVASP-7757.zip,https://ndownloader.figshare.com/files/24038900;OPT-Bandst,JVASP-7757.zip,https://ndownloader.figshare.com/files/23717600;TBMBJ,JVASP-7757.zip,https://ndownloader.figshare.com/files/23573966;DFT-SCF,JVASP-7757.zip,https://ndownloader.figshare.com/files/23155265;DFT-SCF,JVASP-7757.zip,https://ndownloader.figshare.com/files/23131886;"</download_files><tmp_id>"JVASP-7757"</tmp_id><formula>CdTe</formula><tmp_formula>"CdTe"</tmp_formula><elements>Cd,Te</elements><tmp_elements>"Cd,Te"</tmp_elements><number_uniq_species>2</number_uniq_species><method>OptB88vdW</method><tmp_method>"OptB88vdW"</tmp_method><formation_energy>-0.40426</formation_energy><relaxed_energy>0.25313</relaxed_energy><spacegroup_number>186</spacegroup_number><point_group_symbol>6mm</point_group_symbol><spg_space_group_symbol>P6_3mc</spg_space_group_symbol><crys_system>hexagonal</crys_system><a_conv>4.64</a_conv><b_conv>4.64</b_conv><c_conv>7.64</c_conv><alpha_conv>90.0</alpha_conv><beta_conv>90.0</beta_conv><gamma_conv>120.0</gamma_conv><a_prim>4.64</a_prim><b_prim>4.64</b_prim><c_prim>7.64</c_prim><alpha_prim>90.0</alpha_prim><beta_prim>90.0</beta_prim><gamma_prim>120.0</gamma_prim><prim_natoms>4</prim_natoms><conv_natoms>4</conv_natoms><density>5.586</density><magnetization>"Cd,-0.000,-0.000,-0.000,0.0,-0.000;Cd,-0.000,-0.000,-0.000,0.0,-0.000;Te,-0.000,0.000,0.000,0.0,0.000;Te,-0.000,0.000,0.000,0.0,0.000"</magnetization><total_charge>"Cd,0.470,0.288,9.543,0.0,10.301;Cd,0.472,0.288,9.543,0.0,10.303;Te,1.391,2.065,0.017,0.0,3.473;Te,1.390,2.066,0.017,0.0,3.474"</total_charge><volume>142.687</volume><packing_fr>0.38</packing_fr><xyz>"72\n6.96567 -12.06489 0.0 6.96567 12.06489 0.0 0.0 0.0 15.2806\nCd -4.6438 -1.3405 4.3031\nCd -4.6438 -1.3405 11.9434\nCd -2.3219 2.6811 4.3031\nCd -2.3219 2.6811 11.9434\nCd 0.0 6.7027 4.3031\nCd 0.0 6.7027 11.9434\nCd -2.3219 -5.3622 4.3031\nCd -2.3219 -5.3622 11.9434\nCd 0.0 -1.3405 4.3031\nCd 0.0 -1.3405 11.9434\nCd 2.3219 2.6811 4.3031\nCd 2.3219 2.6811 11.9434\nCd 0.0 -9.3838 4.3031\nCd 0.0 -9.3838 11.9434\nCd 2.3219 -5.3622 4.3031\nCd 2.3219 -5.3622 11.9434\nCd 4.6438 -1.3405 4.3031\nCd 4.6438 -1.3405 11.9434\nCd -4.6438 1.3405 0.4829\nCd -4.6438 1.3405 8.1232\nCd -2.3219 5.3622 0.4829\nCd -2.3219 5.3622 8.1232\nCd 0.0 9.3838 0.4829\nCd 0.0 9.3838 8.1232\nCd -2.3219 -2.6811 0.4829\nCd -2.3219 -2.6811 8.1232\nCd 0.0 1.3405 0.4829\nCd 0.0 1.3405 8.1232\nCd 2.3219 5.3622 0.4829\nCd 2.3219 5.3622 8.1232\nCd 0.0 -6.7027 0.4829\nCd 0.0 -6.7027 8.1232\nCd 2.3219 -2.6811 0.4829\nCd 2.3219 -2.6811 8.1232\nCd 4.6438 1.3405 0.4829\nCd 4.6438 1.3405 8.1232\nTe -4.6438 -1.3405 7.1574\nTe -4.6438 -1.3405 14.7977\nTe -2.3219 2.6811 7.1574\nTe -2.3219 2.6811 14.7977\nTe 0.0 6.7027 7.1574\nTe 0.0 6.7027 14.7977\nTe -2.3219 -5.3622 7.1574\nTe -2.3219 -5.3622 14.7977\nTe 0.0 -1.3405 7.1574\nTe 0.0 -1.3405 14.7977\nTe 2.3219 2.6811 7.1574\nTe 2.3219 2.6811 14.7977\nTe 0.0 -9.3838 7.1574\nTe 0.0 -9.3838 14.7977\nTe 2.3219 -5.3622 7.1574\nTe 2.3219 -5.3622 14.7977\nTe 4.6438 -1.3405 7.1574\nTe 4.6438 -1.3405 14.7977\nTe -4.6438 1.3405 3.3372\nTe -4.6438 1.3405 10.9775\nTe -2.3219 5.3622 3.3372\nTe -2.3219 5.3622 10.9775\nTe 0.0 9.3838 3.3372\nTe 0.0 9.3838 10.9775\nTe -2.3219 -2.6811 3.3372\nTe -2.3219 -2.6811 10.9775\nTe 0.0 1.3405 3.3372\nTe 0.0 1.3405 10.9775\nTe 2.3219 5.3622 3.3372\nTe 2.3219 5.3622 10.9775\nTe 0.0 -6.7027 3.3372\nTe 0.0 -6.7027 10.9775\nTe 2.3219 -2.6811 3.3372\nTe 2.3219 -2.6811 10.9775\nTe 4.6438 1.3405 3.3372\nTe 4.6438 1.3405 10.9775\n"</xyz><poscar_conv>"Cd36Te36\n1.0\n6.96567 -12.06489 0.0\n6.96567 12.06489 0.0\n0.0 0.0 15.2806\nCd Te\n36 36\nCartesian\n2.32189 -1.3405433333333332 3.8255607957321702\n4.64378 5.362173333333334 0.0054107957321694\n4.64378 5.362173333333334 7.645710795732169\n6.965669999999999 9.383803333333333 0.0054107957321694\n6.965669999999999 9.383803333333333 7.645710795732169\n4.64378 -2.6810866666666664 0.0054107957321694\n4.64378 -2.6810866666666664 7.645710795732169\n6.965669999999999 1.3405433333333332 0.0054107957321694\n6.965669999999999 1.3405433333333332 7.645710795732169\n9.28756 5.362173333333333 0.0054107957321694\n9.28756 5.362173333333333 7.645710795732169\n6.965669999999999 -6.702716666666666 0.0054107957321694\n6.965669999999999 -6.702716666666666 7.645710795732169\n9.28756 -2.6810866666666664 0.0054107957321694\n9.28756 -2.6810866666666664 7.645710795732169\n11.609449999999999 1.340543333333333 0.0054107957321694\n2.32189 1.3405433333333334 7.645710795732169\n2.32189 1.3405433333333334 0.0054107957321694\n11.609449999999999 1.340543333333333 7.645710795732169\n11.609449999999999 -1.3405433333333336 3.8255607957321702\n11.609449999999999 -1.3405433333333336 11.46586079573217\n2.32189 -1.3405433333333332 11.46586079573217\n4.64378 2.681086666666667 3.8255607957321702\n4.64378 2.681086666666667 11.46586079573217\n6.965669999999999 6.702716666666667 3.8255607957321702\n4.64378 -5.362173333333333 3.8255607957321702\n4.64378 -5.362173333333333 11.46586079573217\n6.965669999999999 6.702716666666667 11.46586079573217\n6.965669999999999 -1.3405433333333334 11.46586079573217\n9.28756 2.681086666666666 3.8255607957321702\n9.28756 2.681086666666666 11.46586079573217\n6.965669999999999 -9.383803333333333 3.8255607957321702\n6.965669999999999 -9.383803333333333 11.46586079573217\n9.28756 -5.362173333333333 3.8255607957321702\n9.28756 -5.362173333333333 11.46586079573217\n6.965669999999999 -1.3405433333333334 3.8255607957321702\n4.64378 -2.6810866666666664 2.8597017042678305\n2.32189 1.3405433333333334 10.50000170426783\n4.64378 5.362173333333334 2.8597017042678305\n4.64378 5.362173333333334 10.50000170426783\n6.965669999999999 9.383803333333333 2.8597017042678305\n6.965669999999999 9.383803333333333 10.50000170426783\n4.64378 -2.6810866666666664 10.50000170426783\n9.28756 -2.6810866666666664 10.50000170426783\n6.965669999999999 1.3405433333333332 10.50000170426783\n9.28756 5.362173333333333 2.8597017042678305\n9.28756 5.362173333333333 10.50000170426783\n6.965669999999999 -6.702716666666666 2.8597017042678305\n6.965669999999999 -6.702716666666666 10.50000170426783\n9.28756 -2.6810866666666664 2.8597017042678305\n2.32189 1.3405433333333334 2.8597017042678305\n6.965669999999999 1.3405433333333332 2.8597017042678305\n11.609449999999999 -1.3405433333333336 14.32015170426783\n6.965669999999999 -1.3405433333333334 14.32015170426783\n9.28756 -5.362173333333333 14.32015170426783\n11.609449999999999 1.340543333333333 2.8597017042678305\n2.32189 -1.3405433333333332 6.679851704267831\n2.32189 -1.3405433333333332 14.32015170426783\n4.64378 2.681086666666667 6.679851704267831\n4.64378 2.681086666666667 14.32015170426783\n6.965669999999999 6.702716666666667 6.679851704267831\n6.965669999999999 6.702716666666667 14.32015170426783\n4.64378 -5.362173333333333 6.679851704267831\n4.64378 -5.362173333333333 14.32015170426783\n6.965669999999999 -1.3405433333333334 6.679851704267831\n9.28756 2.681086666666666 6.679851704267831\n9.28756 2.681086666666666 14.32015170426783\n6.965669999999999 -9.383803333333333 6.679851704267831\n6.965669999999999 -9.383803333333333 14.32015170426783\n9.28756 -5.362173333333333 6.679851704267831\n11.609449999999999 -1.3405433333333336 6.679851704267831\n11.609449999999999 1.340543333333333 10.50000170426783\n"</poscar_conv><contcar>"Cd2Te2\n1.0\n2.3218896180345707 -4.0216312448539755 0.0\n2.3218896180345707 4.0216312448539755 0.0\n0.0 0.0 7.640303246660568\nCd Te\n2 2\nCartesian\n2.32189 1.3405460144199743 0.005410795732169934\n2.32189 -1.3405460144199743 3.8255607957321685\n2.32189 1.3405460144199743 2.85970170426783\n2.32189 -1.3405460144199743 6.679851704267831\n"</contcar><cif>"CIF file written using JARVIS-Tools package.\ndata_CdTe\n_symmetry_space_group_name_H-M  'P6_3mc'\n_cell_length_a       4.64378\n_cell_length_b       4.64378\n_cell_length_c       7.6403\n_cell_angle_alpha    90\n_cell_angle_beta     90\n_cell_angle_gamma    120\n\n_symmetry_Int_Tables_number  186\n_chemical_formula_structural  CdTe\n_chemical_formula_sum  Cd2Te2\n_cell_volume  142.68700030217568\n_cell_formula_units_Z  2\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 Cd  Cd1  1  0.33333  0.66667  0.00071  1\n Cd  Cd2  1  0.66667  0.33333  0.50071  1\n Te  Te1  1  0.33333  0.66667  0.37429  1\n Te  Te2  1  0.66667  0.33333  0.87429  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<main_boltz><boltztrap_info><pseeb>'243.03,243.03,255.36'</pseeb><pcond>'31115.01,31114.94,25087.1'</pcond><ppf>'1837.8,1837.8,1635.84'</ppf><pkappa>'146140970000000.0,146140640000000.0,127007320000000.02'</pkappa><nseeb>'-29.64,-29.64,-31.25'</nseeb><ncond>'150753.98,150753.64,170567.1'</ncond><npf>'132.48,132.48,166.62'</npf><nkappa>'223338190000000.0,223337679999999.97,254477640000000.0'</nkappa></boltztrap_info></main_boltz>
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