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<basic_info><convergence_info><converged_encut>600</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>'8.79748749,-1.15935359,-1.28079707,-1.31131167,-1.31304099,-1.31384021,-1.31392841,-1.31397845,-1.3139925,-1.31400432,-1.31400437'</kp_based_energies><encut_values>'500,550,600,650,700,750,800,850'</encut_values><encut_based_energies>'-1.15862942,-1.15935359,-1.1596971,-1.15959601,-1.15948606,-1.15937872,-1.15933368,-1.15933258'</encut_based_energies></convergence_info>
<wannier_band_comparison><maxdiff_mesh>'0.0608'</maxdiff_mesh><maxdiff_bz>'0.0039'</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-2469_PBEBO</source_folder><see_also>'https://www.materialsproject.org/materials/mp-2469'</see_also><tmp_source_folder>'/rk2/knc6/JARVIS-DFT/Solar-SemiRaritan/mp-2469_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>"26.13325208833322,26.13355438346261,26.133695131806817,26.13400045263528,30.265976170061343,30.266365996443213,30.266504535726156,43.331784743492925,43.33186367261923,43.332643698175666,43.33292612306632,51.3054912224601,51.3060047234169,51.30624643380987,51.306345932637974,51.30649474870112,51.306514817686235,51.30675821912491,51.30701166288312,51.30709600432714,51.307270018229545,62.949219827697085,62.95010227911517,62.95041589180727,79.50403505231324,79.505622771131,155.2628479154999,155.26323622390925,155.2665232159336,155.26667296733459,155.26883941173696,155.26921262004862,155.27024837157515,155.27036153116254,155.2708997255182,155.27342063796553,155.27406808114677,155.27416206064007,155.27418115942407,155.2764790084924,155.2765299430868,155.27788837634913,155.27792021216,155.27794574597368,155.27907705876794,155.2804674132349"</two_thetas><d_hkls>"3.4098839237083807,3.409845166689745,3.409827121764927,3.4097879781676497,2.953033804104835,2.952996658033987,2.952983457031408,2.088118604681537,2.0881149842082634,2.0880792052211907,2.0880662510019503,1.7807620740737176,1.7807454582947506,1.780737637189568,1.780734417694496,1.7807296024601866,1.7807289530912078,1.7807210774313889,1.780712876918131,1.780710147956092,1.780704517570543,1.4765169020524176,1.4764983290169935,1.476491728515704,1.2055682558523935,1.2055481737208282,0.7892382971526607,0.7892377106821087,0.789232746665236,0.7892325205275547,0.7892292491727781,0.7892286856553615,0.7892271217939313,0.789226950940716,0.7892261383632619,0.7892223324892617,0.7892213550983821,0.7892212132276878,0.7892211843963868,0.7892177157656647,0.7892176388832242,0.7892155884800817,0.7892155404289422,0.7892155018897224,0.7892137943965858,0.7892116960467046"</d_hkls><intensities>"5.761055557172994,5.760886178898721,5.76080731870223,5.760636254586273,1.80564595590918,1.8055881727352843,1.8055676379030858,2.166704803369669,2.1666928349208936,6.499724270856426,2.1665317377709923,0.8511619865496612,0.8511352654146817,1.702245553695916,0.8511175104367339,0.8511097668706264,0.8511087225982477,1.702192115083959,0.8510828701993517,0.851078481750059,0.851069427558332,0.6716193800323028,0.6715899178053877,0.6715794477235353,0.6840739839712087,0.6840397964889668,0.5417775669365034,0.5417860707781165,0.5418580657488179,1.0837226906433826,0.5419088089775138,0.5419169861245613,0.5419396811701699,0.5419421608019898,1.0839079059574193,0.5420092027657547,1.084046787953905,0.5420254539619006,0.5420258725999229,0.5420762453353248,0.542077362014806,0.5421071457377068,0.5421078437792096,1.084216806213931,0.5421332103748635,0.5421637003533416"</intensities></XRD><id>JVASP-8003</id><download_files>"FD-ELAST,JVASP-8003.zip,https://ndownloader.figshare.com/files/22978187;DFPT,JVASP-8003.zip,https://ndownloader.figshare.com/files/22945472;OPT-LOPTICS,JVASP-8003.zip,https://ndownloader.figshare.com/files/24040871;OPT-Bandst,JVASP-8003.zip,https://ndownloader.figshare.com/files/23718518;TBMBJ,JVASP-8003.zip,https://ndownloader.figshare.com/files/23574383;DFT-SCF,JVASP-8003.zip,https://ndownloader.figshare.com/files/23158184;"</download_files><tmp_id>"JVASP-8003"</tmp_id><formula>CdS</formula><tmp_formula>"CdS"</tmp_formula><elements>S,Cd</elements><tmp_elements>"S,Cd"</tmp_elements><number_uniq_species>2</number_uniq_species><method>OptB88vdW</method><tmp_method>"OptB88vdW"</tmp_method><formation_energy>-0.67041</formation_energy><relaxed_energy>-0.65748</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>5.91</a_conv><b_conv>5.91</b_conv><c_conv>5.91</c_conv><alpha_conv>90.0</alpha_conv><beta_conv>90.0</beta_conv><gamma_conv>90.0</gamma_conv><a_prim>4.18</a_prim><b_prim>4.18</b_prim><c_prim>4.18</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>4.658</density><magnetization>"S,0.000,0.000,0.000,0.0,0.000;Cd,-0.000,-0.000,-0.000,0.0,-0.000"</magnetization><total_charge>"S,1.341,2.399,0.000,0.0,3.741;Cd,0.425,0.304,9.573,0.0,10.302"</total_charge><volume>51.501</volume><packing_fr>0.384</packing_fr><xyz>"64\n11.81196 0.0 0.0 0.0 11.81196 0.0 0.0 0.0 11.81196\nS -3.6912 -3.6912 5.1677\nS -3.6912 -3.6912 11.0737\nS -3.6912 2.2147 5.1677\nS -3.6912 2.2147 11.0737\nS 2.2147 -3.6912 5.1677\nS 2.2147 -3.6912 11.0737\nS 2.2147 2.2147 5.1677\nS 2.2147 2.2147 11.0737\nCd -5.1677 -5.1677 0.7382\nCd -5.1677 -5.1677 6.6442\nCd -5.1677 0.7382 0.7382\nCd -5.1677 0.7382 6.6442\nCd 0.7382 -5.1677 0.7382\nCd 0.7382 -5.1677 6.6442\nCd 0.7382 0.7382 0.7382\nCd 0.7382 0.7382 6.6442\nS -3.6912 -0.7382 2.2147\nS -3.6912 -0.7382 8.1207\nS -3.6912 5.1677 2.2147\nS -3.6912 5.1677 8.1207\nS 2.2147 -0.7382 2.2147\nS 2.2147 -0.7382 8.1207\nS 2.2147 5.1677 2.2147\nS 2.2147 5.1677 8.1207\nCd -5.1677 -2.2147 3.6912\nCd -5.1677 -2.2147 9.5972\nCd -5.1677 3.6912 3.6912\nCd -5.1677 3.6912 9.5972\nCd 0.7382 -2.2147 3.6912\nCd 0.7382 -2.2147 9.5972\nCd 0.7382 3.6912 3.6912\nCd 0.7382 3.6912 9.5972\nS -0.7382 -3.6912 2.2147\nS -0.7382 -3.6912 8.1207\nS -0.7382 2.2147 2.2147\nS -0.7382 2.2147 8.1207\nS 5.1677 -3.6912 2.2147\nS 5.1677 -3.6912 8.1207\nS 5.1677 2.2147 2.2147\nS 5.1677 2.2147 8.1207\nCd -2.2147 -5.1677 3.6912\nCd -2.2147 -5.1677 9.5972\nCd -2.2147 0.7382 3.6912\nCd -2.2147 0.7382 9.5972\nCd 3.6912 -5.1677 3.6912\nCd 3.6912 -5.1677 9.5972\nCd 3.6912 0.7382 3.6912\nCd 3.6912 0.7382 9.5972\nS -0.7382 -0.7382 5.1677\nS -0.7382 -0.7382 11.0737\nS -0.7382 5.1677 5.1677\nS -0.7382 5.1677 11.0737\nS 5.1677 -0.7382 5.1677\nS 5.1677 -0.7382 11.0737\nS 5.1677 5.1677 5.1677\nS 5.1677 5.1677 11.0737\nCd -2.2147 -2.2147 0.7382\nCd -2.2147 -2.2147 6.6442\nCd -2.2147 3.6912 0.7382\nCd -2.2147 3.6912 6.6442\nCd 3.6912 -2.2147 0.7382\nCd 3.6912 -2.2147 6.6442\nCd 3.6912 3.6912 0.7382\nCd 3.6912 3.6912 6.6442\n"</xyz><poscar_conv>"S32Cd32\n1.0\n11.81196 0.0 0.0\n0.0 11.81196 0.0\n0.0 0.0 11.81196\nCd S\n32 32\nCartesian\n5.90598 8.85897 8.85897\n0.0 8.85897 2.95299\n0.0 8.85897 8.85897\n5.90598 2.95299 2.95299\n5.90598 2.95299 8.85897\n5.90598 8.85897 2.95299\n8.85897 8.85897 0.0\n2.95299 0.0 2.95299\n2.95299 0.0 8.85897\n2.95299 5.90598 2.95299\n0.0 2.95299 8.85897\n2.95299 5.90598 8.85897\n8.85897 0.0 8.85897\n8.85897 5.90598 2.95299\n8.85897 5.90598 8.85897\n2.95299 2.95299 0.0\n2.95299 2.95299 5.90598\n2.95299 8.85897 0.0\n2.95299 8.85897 5.90598\n8.85897 2.95299 0.0\n8.85897 2.95299 5.90598\n8.85897 0.0 2.95299\n0.0 2.95299 2.95299\n8.85897 8.85897 5.90598\n0.0 5.90598 5.90598\n0.0 5.90598 0.0\n5.90598 0.0 0.0\n5.90598 0.0 5.90598\n5.90598 5.90598 0.0\n0.0 0.0 5.90598\n5.90598 5.90598 5.90598\n0.0 0.0 0.0\n10.335465 10.335465 10.335465\n10.335465 10.335465 4.429485\n10.335465 4.429485 10.335465\n7.3824749999999995 1.476495 10.335465\n4.429485 10.335465 10.335465\n4.429485 10.335465 4.429485\n4.429485 4.429485 10.335465\n4.429485 4.429485 4.429485\n7.3824749999999995 1.476495 4.429485\n1.476495 7.3824749999999995 10.335465\n1.476495 7.3824749999999995 4.429485\n7.3824749999999995 7.3824749999999995 10.335465\n1.476495 1.476495 10.335465\n7.3824749999999995 7.3824749999999995 4.429485\n10.335465 4.429485 4.429485\n7.3824749999999995 10.335465 1.476495\n10.335465 7.3824749999999995 7.3824749999999995\n10.335465 7.3824749999999995 1.476495\n10.335465 1.476495 7.3824749999999995\n10.335465 1.476495 1.476495\n4.429485 7.3824749999999995 7.3824749999999995\n4.429485 7.3824749999999995 1.476495\n4.429485 1.476495 7.3824749999999995\n4.429485 1.476495 1.476495\n1.476495 4.429485 1.476495\n1.476495 4.429485 7.3824749999999995\n1.476495 10.335465 1.476495\n1.476495 10.335465 7.3824749999999995\n7.3824749999999995 4.429485 1.476495\n7.3824749999999995 4.429485 7.3824749999999995\n7.3824749999999995 10.335465 7.3824749999999995\n1.476495 1.476495 4.429485\n"</poscar_conv><contcar>"SCd\n1.0\n3.616656945344388 -2.0744814e-09 2.088077849798458\n1.2055526445364497 3.409816748119369 2.088077849798458\n0.0 0.0 4.176155699596916\nCd S\n1 1\nCartesian\n0.0 0.0 0.0\n1.2055525 0.852455 2.08808\n"</contcar><cif>"CIF file written using JARVIS-Tools package.\ndata_CdS\n_symmetry_space_group_name_H-M  'F-43m'\n_cell_length_a       4.17616\n_cell_length_b       4.17616\n_cell_length_c       4.17616\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  CdS\n_chemical_formula_sum  SCd\n_cell_volume  51.50092600372137\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 Cd  Cd1  1  -0.00000  0.00000  -0.00000  1\n S  S1  1  0.25000  0.25000  0.25000  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<main_boltz><boltztrap_info><pseeb>'311.57,311.57,311.57'</pseeb><pcond>'27909.57,27909.62,27909.62'</pcond><ppf>'2709.31,2709.31,2709.31'</ppf><pkappa>'196791196331846.62,196791535697636.72,196791567970516.72'</pkappa><nseeb>'-48.27,-48.27,-48.27'</nseeb><ncond>'124816.94,124817.17,124817.16'</ncond><npf>'290.87,290.87,290.87'</npf><nkappa>'191194679411815.0,191195037616701.38,191195012971483.44'</nkappa></boltztrap_info></main_boltz>
<main_lepsilon_info><epsilon>'7.05094968;0.0;-0.0,-0.0;7.05094968;0.0,-0.0;-0.0;7.05094968'</epsilon><epsilon_rpa>'7.41440117,0.0,0.0,-0.0,7.41440117,-0.0,-0.0,-0.0,7.41440117'</epsilon_rpa><epsilon_ion>'3.85696169,0.0,0.0,-0.0,3.85691821,0.0,0.0,0.0,3.85697038'</epsilon_ion><max_eps>7.05094968</max_eps><born_effective_charge>'Cd,a,2.27156373,-0.0,-0.0,-0.0,2.27155092,0.0,-0.0,-0.0,2.27156629;S,d,-2.27156373,0.0,0.0,0.0,-2.27155092,-0.0,0.0,0.0,-2.27156629;'</born_effective_charge><max_piezo_stress_coeff>0.65803</max_piezo_stress_coeff><dfpt_piezoelectric_tensor>"0.0;-0.0;0.0,-0.0;-0.0;0.0,0.0;0.0;0.0,0.0;0.0;0.65803,0.65803;0.0;0.0,0.0;0.65803;0.0"</dfpt_piezoelectric_tensor><ir_intensity>'47.29041650571,47.39041650571,47.49041650571,47.59041650571,47.690416505710004,47.790416505710006,47.89041650571001,47.99041650571001,48.09041650571001,48.19041650571001,48.29041650571001,48.390416505710014,48.490416505710016,48.59041650571002,48.69041650571002,48.79041650571002,48.89041650571002,48.99041650571002,49.090416505710024,49.190416505710026,49.29041650571003,49.39041650571003,49.49041650571003,49.59041650571003,49.69041650571003,49.790416505710034,49.890416505710036,49.99041650571004,50.09041650571004,50.19041650571004,50.29041650571004,50.39041650571004,50.490416505710044,50.590416505710046,50.69041650571005,50.79041650571005,50.89041650571005,50.99041650571005,51.09041650571005,51.190416505710054,51.290416505710056,51.39041650571006,51.49041650571006,51.59041650571006,51.69041650571006,51.79041650571006,51.890416505710064,51.990416505710066,52.09041650571007,52.19041650571007,52.29041650571007,52.39041650571007,52.49041650571007,52.590416505710074,52.690416505710076,52.79041650571008,52.89041650571008,52.99041650571008,53.09041650571008,53.19041650571008,53.290416505710084,53.390416505710085,53.49041650571009,53.59041650571009,53.69041650571009,53.79041650571009,53.89041650571009,53.990416505710094,54.090416505710095,54.1904165057101,54.2904165057101,54.3904165057101,54.4904165057101,54.5904165057101,54.690416505710104,54.790416505710105,54.89041650571011,54.99041650571011,55.09041650571011,55.19041650571011,55.29041650571011,55.390416505710114,55.490416505710115,55.59041650571012,55.69041650571012,55.79041650571012,55.89041650571012,55.99041650571012,56.090416505710124,56.190416505710125,56.29041650571013,56.39041650571013,56.49041650571013,56.59041650571013,56.69041650571013,56.790416505710134,56.890416505710135,56.99041650571014,57.09041650571014,57.19041650571014,57.29041650571014,57.39041650571014,57.490416505710144,57.590416505710145,57.69041650571015,57.79041650571015,57.89041650571015,57.99041650571015,58.09041650571015,58.190416505710154,58.290416505710155,58.39041650571016,58.49041650571016,58.59041650571016,58.69041650571016,58.79041650571016,58.890416505710164,58.990416505710165,59.09041650571017,59.19041650571017,59.29041650571017,59.39041650571017,59.49041650571017,59.590416505710174,59.690416505710175,59.790416505710176,59.89041650571018,59.99041650571018,60.09041650571018,60.19041650571018,60.29041650571018,60.390416505710185,60.490416505710186,60.59041650571019,60.69041650571019,60.79041650571019,60.89041650571019,60.99041650571019,61.090416505710195,61.190416505710196,61.2904165057102,61.3904165057102,61.4904165057102,61.5904165057102,61.6904165057102,61.790416505710205,61.890416505710206,61.99041650571021,62.09041650571021,62.19041650571021,62.29041650571021,62.39041650571021,62.490416505710215,62.590416505710216,62.69041650571022,62.79041650571022,62.89041650571022,62.99041650571022,63.09041650571022,63.190416505710225,63.290416505710226,63.39041650571023,63.49041650571023,63.59041650571023,63.69041650571023,63.79041650571023,63.890416505710235,63.990416505710236,64.09041650571024,64.19041650571023,64.29041650571024,64.39041650571025,64.49041650571024,64.59041650571024,64.69041650571025,64.79041650571025,64.89041650571025,64.99041650571024,65.09041650571025,65.19041650571026,65.29041650571025,65.39041650571025,65.49041650571026,65.59041650571027,65.69041650571026,65.79041650571025,65.89041650571026,65.99041650571027,66.09041650571027,66.19041650571026,66.29041650571027,66.39041650571028,66.49041650571027,66.59041650571027,66.69041650571027,66.79041650571028,66.89041650571028,66.99041650571027,67.09041650571028,67.19041650571029,67.29041650571028,67.39041650571028,67.49041650571029,67.5904165057103,67.69041650571029,67.79041650571028,67.89041650571029,67.9904165057103,68.0904165057103,68.19041650571029,68.2904165057103,68.3904165057103,68.4904165057103,68.5904165057103,68.6904165057103,68.79041650571031,68.8904165057103,68.9904165057103,69.09041650571031,69.19041650571032,69.29041650571031,69.3904165057103,69.49041650571031,69.59041650571032,69.69041650571032,69.79041650571031,69.89041650571032,69.99041650571033,70.09041650571032,70.19041650571032,70.29041650571033,70.39041650571033,70.49041650571033,70.59041650571032,70.69041650571033,70.79041650571034,70.89041650571033,70.99041650571033,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