<?xml version="1.0" encoding="UTF-8"?>
<?xml-stylesheet type="text/xsl" href="jarvisdft.xsl"?>
<basic_info><convergence_info><converged_encut>650</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>'-6.27380496,-8.90545595,-9.02276924,-9.0696828,-9.0752139,-9.07599847,-9.07612073,-9.07613717,-9.07614785,-9.07614898,-9.07614907'</kp_based_energies><encut_values>'500,550,600,650,700,750,800,850,900'</encut_values><encut_based_energies>'-8.90496016,-8.90545595,-8.90587627,-8.90626168,-8.90649587,-8.90657497,-8.90659836,-8.90661017,-8.90663338'</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-10044_PBEBO</source_folder><see_also>'https://www.materialsproject.org/materials/mp-10044'</see_also><tmp_source_folder>'/rk2/knc6/JARVIS-DFT/Solar-SemiRaritan/mp-10044_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>"32.189659571095426,32.18986580322595,32.18996812624305,37.33988220780578,37.34006334086176,53.835618395818194,53.83588951904858,53.83602664934591,64.1258978978782,64.12620269188632,64.12638631877002,64.12644596338474,64.12656900679939,67.34649452629718,67.34697072383469,67.34720699182378,79.61824704074593,79.61869381471655,88.48153907900347,88.48186878984106,88.48236208882825,88.48241830779199,88.48252567701576,91.41757392329833,91.41790361930671,91.41823162587062,91.41845311275839,91.4185613219727,103.27883338696928,103.27917203648374,103.27939867077676,103.27973645339097,103.27984673386233,112.54420382148689,112.54467872833662,112.54503559531933,112.54527442151944,112.54556952597221,112.54563037567446,129.76083624082156,129.7625512934132,142.4939753507685,142.49478668215733,142.4954189609889,142.49559525435106,142.49613662257306,142.4966821588108,142.49695215521717,142.49703891775536,142.49721660474634,147.62131174753867,147.62233440090841,147.62295305327672,147.6241809270574,147.6243892566285,147.62499532695819"</two_thetas><d_hkls>"2.780816251125577,2.78079890625623,2.7807903006034316,2.408251898219516,2.4082406324489054,1.702893224271368,1.702885288756798,1.7028812751174989,1.4522351559570046,1.4522289894655191,1.4522252744174278,1.4522240677220386,1.452221578386333,1.3904081255627885,1.390399453128115,1.3903951503017158,1.204125949109758,1.2041203162244527,1.104984328312146,1.1049810635924193,1.1049761791141377,1.104975622457179,1.1049745593337692,1.077004997829041,1.0770019748801833,1.076998967447355,1.0769969366886523,1.0769959445492752,0.9831651007806269,0.9831628011540937,0.983161262186659,0.9831589684790636,0.9831582196254031,0.9269387503751922,0.9269361856894499,0.9269342584857209,0.9269329687520766,0.9269313751093816,0.9269310465062179,0.851446612135684,0.8514406375587494,0.8141400677350143,0.8141381107140491,0.8141365856224568,0.814136160398532,0.814134854619888,0.8141335388106199,0.8141328875996332,0.8141326783361097,0.8141322497726875,0.8027527126018652,0.8027506327398386,0.8027493745672105,0.8027468774829685,0.8027464538210458,0.8027452213255963"</d_hkls><intensities>"6.72086022918178,13.441487983452513,6.720686320930352,3.5721794842318273,7.144265609669723,3.5706386745341723,1.785291474912237,5.355832363215068,0.890369921484382,3.5614282923033107,1.7806986650430412,0.8903468183002741,3.5613666056789515,0.6391443163372319,1.2782616476544477,0.6391241295994583,0.5630575400737288,1.1260992452642364,0.7574255963429535,0.7574200992128179,0.7574118748926961,1.1361164275625677,0.7574091476025926,0.5879181480879799,0.5879144169256095,1.1758214099538262,0.5879081985315822,0.5879069740029891,0.7276252960121539,0.7276238410307655,0.7276228673610466,1.0914321299573608,0.7276209424963552,0.6055759009025977,0.6055765184663572,0.6055769826066949,1.2111545865182205,0.6055776771547494,0.6055777563183686,0.8338001706578468,1.2507319031552175,0.8957361372620204,1.7915071743044158,0.8957671866163797,0.8957709785402473,0.8957826231710113,2.6873827751280177,0.8958001656886853,0.8958020320448767,0.8958058543147587,0.8300461270613533,0.8300705135691704,0.8300852669440701,1.6602291011476993,0.8301195192729828,0.8301339745521815"</intensities></XRD><id>JVASP-7630</id><download_files>"FD-ELAST,JVASP-7630.zip,https://ndownloader.figshare.com/files/23070458;FD-ELAST,JVASP-7630.zip,https://ndownloader.figshare.com/files/22979357;DFPT,JVASP-7630.zip,https://ndownloader.figshare.com/files/22944899;OPT-LOPTICS,JVASP-7630.zip,https://ndownloader.figshare.com/files/24037094;OPT-Bandst,JVASP-7630.zip,https://ndownloader.figshare.com/files/23717117;TBMBJ,JVASP-7630.zip,https://ndownloader.figshare.com/files/23573141;DFT-SCF,JVASP-7630.zip,https://ndownloader.figshare.com/files/23131025;"</download_files><tmp_id>"JVASP-7630"</tmp_id><formula>BAs</formula><tmp_formula>"BAs"</tmp_formula><elements>B,As</elements><tmp_elements>"B,As"</tmp_elements><number_uniq_species>2</number_uniq_species><method>OptB88vdW</method><tmp_method>"OptB88vdW"</tmp_method><formation_energy>-0.01546</formation_energy><relaxed_energy>-4.53812</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>4.82</a_conv><b_conv>4.82</b_conv><c_conv>4.82</c_conv><alpha_conv>90.0</alpha_conv><beta_conv>90.0</beta_conv><gamma_conv>90.0</gamma_conv><a_prim>3.41</a_prim><b_prim>3.41</b_prim><c_prim>3.41</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>5.096</density><magnetization>"B,-0.000,-0.000,0.000,0.0,-0.000;As,-0.000,0.000,0.000,0.0,0.000"</magnetization><total_charge>"B,0.643,1.166,0.000,0.0,1.810;As,1.192,1.678,0.081,0.0,2.951"</total_charge><volume>27.934</volume><packing_fr>0.32</packing_fr><xyz>"216\n14.44953 0.0 0.0 0.0 14.44953 0.0 0.0 0.0 14.44953\nB -3.0103 -5.4186 1.8062\nB -3.0103 -5.4186 6.6227\nB -3.0103 -5.4186 11.4392\nB -3.0103 -0.6021 1.8062\nB -3.0103 -0.6021 6.6227\nB -3.0103 -0.6021 11.4392\nB -3.0103 4.2144 1.8062\nB -3.0103 4.2144 6.6227\nB -3.0103 4.2144 11.4392\nB 1.8062 -5.4186 1.8062\nB 1.8062 -5.4186 6.6227\nB 1.8062 -5.4186 11.4392\nB 1.8062 -0.6021 1.8062\nB 1.8062 -0.6021 6.6227\nB 1.8062 -0.6021 11.4392\nB 1.8062 4.2144 1.8062\nB 1.8062 4.2144 6.6227\nB 1.8062 4.2144 11.4392\nB 6.6227 -5.4186 1.8062\nB 6.6227 -5.4186 6.6227\nB 6.6227 -5.4186 11.4392\nB 6.6227 -0.6021 1.8062\nB 6.6227 -0.6021 6.6227\nB 6.6227 -0.6021 11.4392\nB 6.6227 4.2144 1.8062\nB 6.6227 4.2144 6.6227\nB 6.6227 4.2144 11.4392\nAs -6.6227 -6.6227 0.6021\nAs -6.6227 -6.6227 5.4186\nAs -6.6227 -6.6227 10.2351\nAs -6.6227 -1.8062 0.6021\nAs -6.6227 -1.8062 5.4186\nAs -6.6227 -1.8062 10.2351\nAs -6.6227 3.0103 0.6021\nAs -6.6227 3.0103 5.4186\nAs -6.6227 3.0103 10.2351\nAs -1.8062 -6.6227 0.6021\nAs -1.8062 -6.6227 5.4186\nAs -1.8062 -6.6227 10.2351\nAs -1.8062 -1.8062 0.6021\nAs -1.8062 -1.8062 5.4186\nAs -1.8062 -1.8062 10.2351\nAs -1.8062 3.0103 0.6021\nAs -1.8062 3.0103 5.4186\nAs -1.8062 3.0103 10.2351\nAs 3.0103 -6.6227 0.6021\nAs 3.0103 -6.6227 5.4186\nAs 3.0103 -6.6227 10.2351\nAs 3.0103 -1.8062 0.6021\nAs 3.0103 -1.8062 5.4186\nAs 3.0103 -1.8062 10.2351\nAs 3.0103 3.0103 0.6021\nAs 3.0103 3.0103 5.4186\nAs 3.0103 3.0103 10.2351\nB -3.0103 -3.0103 4.2144\nB -3.0103 -3.0103 9.031\nB -3.0103 -3.0103 13.8475\nB -3.0103 1.8062 4.2144\nB -3.0103 1.8062 9.031\nB -3.0103 1.8062 13.8475\nB -3.0103 6.6227 4.2144\nB -3.0103 6.6227 9.031\nB -3.0103 6.6227 13.8475\nB 1.8062 -3.0103 4.2144\nB 1.8062 -3.0103 9.031\nB 1.8062 -3.0103 13.8475\nB 1.8062 1.8062 4.2144\nB 1.8062 1.8062 9.031\nB 1.8062 1.8062 13.8475\nB 1.8062 6.6227 4.2144\nB 1.8062 6.6227 9.031\nB 1.8062 6.6227 13.8475\nB 6.6227 -3.0103 4.2144\nB 6.6227 -3.0103 9.031\nB 6.6227 -3.0103 13.8475\nB 6.6227 1.8062 4.2144\nB 6.6227 1.8062 9.031\nB 6.6227 1.8062 13.8475\nB 6.6227 6.6227 4.2144\nB 6.6227 6.6227 9.031\nB 6.6227 6.6227 13.8475\nAs -6.6227 -4.2144 3.0103\nAs -6.6227 -4.2144 7.8268\nAs -6.6227 -4.2144 12.6433\nAs -6.6227 0.6021 3.0103\nAs -6.6227 0.6021 7.8268\nAs -6.6227 0.6021 12.6433\nAs -6.6227 5.4186 3.0103\nAs -6.6227 5.4186 7.8268\nAs -6.6227 5.4186 12.6433\nAs -1.8062 -4.2144 3.0103\nAs -1.8062 -4.2144 7.8268\nAs -1.8062 -4.2144 12.6433\nAs -1.8062 0.6021 3.0103\nAs -1.8062 0.6021 7.8268\nAs -1.8062 0.6021 12.6433\nAs -1.8062 5.4186 3.0103\nAs -1.8062 5.4186 7.8268\nAs -1.8062 5.4186 12.6433\nAs 3.0103 -4.2144 3.0103\nAs 3.0103 -4.2144 7.8268\nAs 3.0103 -4.2144 12.6433\nAs 3.0103 0.6021 3.0103\nAs 3.0103 0.6021 7.8268\nAs 3.0103 0.6021 12.6433\nAs 3.0103 5.4186 3.0103\nAs 3.0103 5.4186 7.8268\nAs 3.0103 5.4186 12.6433\nB -5.4186 -5.4186 4.2144\nB -5.4186 -5.4186 9.031\nB -5.4186 -5.4186 13.8475\nB -5.4186 -0.6021 4.2144\nB -5.4186 -0.6021 9.031\nB -5.4186 -0.6021 13.8475\nB -5.4186 4.2144 4.2144\nB -5.4186 4.2144 9.031\nB -5.4186 4.2144 13.8475\nB -0.6021 -5.4186 4.2144\nB -0.6021 -5.4186 9.031\nB -0.6021 -5.4186 13.8475\nB -0.6021 -0.6021 4.2144\nB -0.6021 -0.6021 9.031\nB -0.6021 -0.6021 13.8475\nB -0.6021 4.2144 4.2144\nB -0.6021 4.2144 9.031\nB -0.6021 4.2144 13.8475\nB 4.2144 -5.4186 4.2144\nB 4.2144 -5.4186 9.031\nB 4.2144 -5.4186 13.8475\nB 4.2144 -0.6021 4.2144\nB 4.2144 -0.6021 9.031\nB 4.2144 -0.6021 13.8475\nB 4.2144 4.2144 4.2144\nB 4.2144 4.2144 9.031\nB 4.2144 4.2144 13.8475\nAs -4.2144 -6.6227 3.0103\nAs -4.2144 -6.6227 7.8268\nAs -4.2144 -6.6227 12.6433\nAs -4.2144 -1.8062 3.0103\nAs -4.2144 -1.8062 7.8268\nAs -4.2144 -1.8062 12.6433\nAs -4.2144 3.0103 3.0103\nAs -4.2144 3.0103 7.8268\nAs -4.2144 3.0103 12.6433\nAs 0.6021 -6.6227 3.0103\nAs 0.6021 -6.6227 7.8268\nAs 0.6021 -6.6227 12.6433\nAs 0.6021 -1.8062 3.0103\nAs 0.6021 -1.8062 7.8268\nAs 0.6021 -1.8062 12.6433\nAs 0.6021 3.0103 3.0103\nAs 0.6021 3.0103 7.8268\nAs 0.6021 3.0103 12.6433\nAs 5.4186 -6.6227 3.0103\nAs 5.4186 -6.6227 7.8268\nAs 5.4186 -6.6227 12.6433\nAs 5.4186 -1.8062 3.0103\nAs 5.4186 -1.8062 7.8268\nAs 5.4186 -1.8062 12.6433\nAs 5.4186 3.0103 3.0103\nAs 5.4186 3.0103 7.8268\nAs 5.4186 3.0103 12.6433\nB -5.4186 -3.0103 1.8062\nB -5.4186 -3.0103 6.6227\nB -5.4186 -3.0103 11.4392\nB -5.4186 1.8062 1.8062\nB -5.4186 1.8062 6.6227\nB -5.4186 1.8062 11.4392\nB -5.4186 6.6227 1.8062\nB -5.4186 6.6227 6.6227\nB -5.4186 6.6227 11.4392\nB -0.6021 -3.0103 1.8062\nB -0.6021 -3.0103 6.6227\nB -0.6021 -3.0103 11.4392\nB -0.6021 1.8062 1.8062\nB -0.6021 1.8062 6.6227\nB -0.6021 1.8062 11.4392\nB -0.6021 6.6227 1.8062\nB -0.6021 6.6227 6.6227\nB -0.6021 6.6227 11.4392\nB 4.2144 -3.0103 1.8062\nB 4.2144 -3.0103 6.6227\nB 4.2144 -3.0103 11.4392\nB 4.2144 1.8062 1.8062\nB 4.2144 1.8062 6.6227\nB 4.2144 1.8062 11.4392\nB 4.2144 6.6227 1.8062\nB 4.2144 6.6227 6.6227\nB 4.2144 6.6227 11.4392\nAs -4.2144 -4.2144 0.6021\nAs -4.2144 -4.2144 5.4186\nAs -4.2144 -4.2144 10.2351\nAs -4.2144 0.6021 0.6021\nAs -4.2144 0.6021 5.4186\nAs -4.2144 0.6021 10.2351\nAs -4.2144 5.4186 0.6021\nAs -4.2144 5.4186 5.4186\nAs -4.2144 5.4186 10.2351\nAs 0.6021 -4.2144 0.6021\nAs 0.6021 -4.2144 5.4186\nAs 0.6021 -4.2144 10.2351\nAs 0.6021 0.6021 0.6021\nAs 0.6021 0.6021 5.4186\nAs 0.6021 0.6021 10.2351\nAs 0.6021 5.4186 0.6021\nAs 0.6021 5.4186 5.4186\nAs 0.6021 5.4186 10.2351\nAs 5.4186 -4.2144 0.6021\nAs 5.4186 -4.2144 5.4186\nAs 5.4186 -4.2144 10.2351\nAs 5.4186 0.6021 0.6021\nAs 5.4186 0.6021 5.4186\nAs 5.4186 0.6021 10.2351\nAs 5.4186 5.4186 0.6021\nAs 5.4186 5.4186 5.4186\nAs 5.4186 5.4186 10.2351\n"</xyz><poscar_conv>"B08As08\n1.0\n14.44953 0.0 0.0\n0.0 14.44953 0.0\n0.0 0.0 14.44953\nB As\n108 108\nCartesian\n3.6123825 1.2041275 1.2041275\n1.2041275 13.245402499999997 6.020637499999999\n1.2041275 13.245402499999997 10.837147499999999\n6.020637499999999 3.6123825 1.2041275\n6.020637499999999 3.6123825 6.020637499999999\n6.020637499999999 3.6123825 10.837147499999999\n6.020637499999999 8.4288925 1.2041275\n6.020637499999999 8.4288925 6.020637499999999\n6.020637499999999 8.4288925 10.837147499999999\n6.020637499999999 13.245402499999997 1.2041275\n6.020637499999999 13.245402499999997 6.020637499999999\n6.020637499999999 13.245402499999997 10.837147499999999\n10.837147499999999 3.6123825 1.2041275\n10.837147499999999 3.6123825 6.020637499999999\n10.837147499999999 3.6123825 10.837147499999999\n10.837147499999999 8.4288925 1.2041275\n10.837147499999999 8.4288925 6.020637499999999\n10.837147499999999 8.4288925 10.837147499999999\n10.837147499999999 13.245402499999997 1.2041275\n13.245402499999997 13.245402499999997 13.245402499999997\n13.245402499999997 13.245402499999997 8.4288925\n13.245402499999997 13.245402499999997 3.6123825\n13.245402499999997 8.4288925 13.245402499999997\n13.245402499999997 8.4288925 8.4288925\n13.245402499999997 8.4288925 3.6123825\n13.245402499999997 3.6123825 13.245402499999997\n13.245402499999997 3.6123825 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<main_boltz><boltztrap_info><pseeb>'181.57,181.57,181.57'</pseeb><pcond>'80267.67,80267.5,80267.48'</pcond><ppf>'2646.16,2646.15,2646.15'</ppf><pkappa>'274378632129230.9,274378045829811.75,274377962040957.3'</pkappa><nseeb>'-222.71,-222.71,-222.71'</nseeb><ncond>'83023.31,83023.13,83023.1'</ncond><npf>'4118.03,4118.02,4118.02'</npf><nkappa>'344326810491769.2,344326077244493.94,344325972263736.94'</nkappa></boltztrap_info></main_boltz>
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