<?xml version="1.0" encoding="UTF-8"?>
<?xml-stylesheet type="text/xsl" href="jarvisdft.xsl"?>
<basic_info><convergence_info><converged_encut>850</converged_encut><converged_kpoint_length>25</converged_kpoint_length><kp_values>'5,10,15,20,25,30,35,40,45,50'</kp_values><kp_based_energies>'-10.966846,-12.32457298,-12.35729616,-12.35881784,-12.35892269,-12.35891826,-12.35892374,-12.35891571,-12.35891794,-12.35891859'</kp_based_energies><encut_values>'500,550,600,650,700,750,800,850,900,950,1000,1050,1100'</encut_values><encut_based_energies>'-12.3256914,-12.32457298,-12.32623898,-12.32880641,-12.33085236,-12.33245004,-12.33342808,-12.33386597,-12.33405553,-12.33415467,-12.33420228,-12.33423689,-12.33428393'</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-1700_PBEBO</source_folder><see_also>'https://www.materialsproject.org/materials/mp-1700'</see_also><tmp_source_folder>'/rk2/knc6/JARVIS-DFT/Solar-SemiRaritan/mp-1700_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>"35.301338550024525,35.30161276657526,35.30164756795012,35.30200378240579,40.98946176172,40.989492422525245,40.99003693160828,59.35875191946626,59.358822043654165,59.35886206484077,59.35966891249409,59.35969228700744,70.98669711335351,70.98676092802525,70.98681460033039,70.9868996864938,70.98726375134117,70.98727745931328,70.98753160044511,70.98755287189832,70.98783040180453,70.98789421604133,70.98849727701804,88.89292293446806,88.89300339367763,88.89443228675408,118.09966371898098,118.09977771049589,118.10027483535457,118.10048004449848,118.10121482461135,118.10128322049447,118.10202460717991,118.10220699767487,118.10232410328315,118.10234690214169,118.10396646731695,164.01966038324665,164.02053699949292,164.0210373220716,164.03112738264522,164.0314197872179"</two_thetas><d_hkls>"2.5425054521676054,2.542486331201178,2.5424839045424164,2.5424590664090307,2.201865844177095,2.2018642679980522,2.2018362768390247,1.5569550252806843,1.556953353488813,1.5569523993677703,1.5569331640880175,1.5569326068469351,1.3277795239339794,1.3277784870453828,1.3277776149559513,1.3277762324443254,1.3277703170240738,1.3277700942946722,1.327765964984437,1.3277656193652232,1.327761110071612,1.327760073226154,1.327750274869772,1.1009329220885475,1.1009321339990261,1.1009181384195124,0.8989115995391873,0.8989110633055901,0.8989087247717654,0.8989077594522896,0.8989043030311984,0.8989039812987595,0.8989004938705788,0.8988996359290833,0.8988990850813853,0.8988989778390684,0.898891359810592,0.7784775126403422,0.7784766767444065,0.7784761996838852,0.7784665820440088,0.7784663034234676"</d_hkls><intensities>"8.207821381421777,8.207630741066435,8.207606546911439,8.207358909309376,1.174722098488862,1.1747201664129354,1.174685855210146,5.43354891146033,2.716763733241596,2.716757614087171,2.716634252691037,2.7166306790011223,0.9240343043379975,0.9240317792325841,0.9240296554620457,0.9240262886849774,1.8480237663965404,0.9240113408014184,0.9240012850346214,0.9240004433806555,0.9239894623764646,0.923986937471053,0.9239630769727003,0.8048923577752003,0.8048907263284116,0.8048617546569726,0.6149284239173161,0.6149287666729829,0.6149302615324658,1.2298617572015924,0.6149330884381926,0.6149332941484581,0.6149355241283727,0.6149360727750852,0.6149364250481425,0.6149364936317065,0.6149413662965821,3.935492462937372,1.9678529489030232,1.9679138589820007,1.9691430601364752,1.9691787050676868"</intensities></XRD><id>JVASP-7844</id><download_files>"FD-ELAST,JVASP-7844.zip,https://ndownloader.figshare.com/files/23071208;FD-ELAST,JVASP-7844.zip,https://ndownloader.figshare.com/files/22981262;DFPT,JVASP-7844.zip,https://ndownloader.figshare.com/files/22945280;OPT-LOPTICS,JVASP-7844.zip,https://ndownloader.figshare.com/files/24039836;OPT-Bandst,JVASP-7844.zip,https://ndownloader.figshare.com/files/23717948;TBMBJ,JVASP-7844.zip,https://ndownloader.figshare.com/files/23574176;DFT-SCF,JVASP-7844.zip,https://ndownloader.figshare.com/files/23156696;DFT-SCF,JVASP-7844.zip,https://ndownloader.figshare.com/files/23132432;"</download_files><tmp_id>"JVASP-7844"</tmp_id><formula>AlN</formula><tmp_formula>"AlN"</tmp_formula><elements>N,Al</elements><tmp_elements>"N,Al"</tmp_elements><number_uniq_species>2</number_uniq_species><method>OptB88vdW</method><tmp_method>"OptB88vdW"</tmp_method><formation_energy>-1.62907</formation_energy><relaxed_energy>-6.18376</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>4.4</a_conv><b_conv>4.4</b_conv><c_conv>4.4</c_conv><alpha_conv>90.0</alpha_conv><beta_conv>90.0</beta_conv><gamma_conv>90.0</gamma_conv><a_prim>3.11</a_prim><b_prim>3.11</b_prim><c_prim>3.11</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>3.188</density><magnetization>"N,0.000,-0.000,0.000,0.0,-0.000;Al,0.000,0.000,0.000,0.0,0.000"</magnetization><total_charge>"N,1.228,2.636,0.000,0.0,3.865;Al,0.337,0.414,0.000,0.0,0.752"</total_charge><volume>21.35</volume><packing_fr>0.437</packing_fr><xyz>"216\n13.21107 0.0 0.0 0.0 13.21107 0.0 0.0 0.0 13.21107\nN -2.7523 -4.9542 3.8532\nN -2.7523 -4.9542 8.2569\nN -2.7523 -4.9542 12.6606\nN -2.7523 -0.5505 3.8532\nN -2.7523 -0.5505 8.2569\nN -2.7523 -0.5505 12.6606\nN -2.7523 3.8532 3.8532\nN -2.7523 3.8532 8.2569\nN -2.7523 3.8532 12.6606\nN 1.6514 -4.9542 3.8532\nN 1.6514 -4.9542 8.2569\nN 1.6514 -4.9542 12.6606\nN 1.6514 -0.5505 3.8532\nN 1.6514 -0.5505 8.2569\nN 1.6514 -0.5505 12.6606\nN 1.6514 3.8532 3.8532\nN 1.6514 3.8532 8.2569\nN 1.6514 3.8532 12.6606\nN 6.0551 -4.9542 3.8532\nN 6.0551 -4.9542 8.2569\nN 6.0551 -4.9542 12.6606\nN 6.0551 -0.5505 3.8532\nN 6.0551 -0.5505 8.2569\nN 6.0551 -0.5505 12.6606\nN 6.0551 3.8532 3.8532\nN 6.0551 3.8532 8.2569\nN 6.0551 3.8532 12.6606\nAl -6.0551 -6.0551 0.5505\nAl -6.0551 -6.0551 4.9542\nAl -6.0551 -6.0551 9.3578\nAl -6.0551 -1.6514 0.5505\nAl -6.0551 -1.6514 4.9542\nAl -6.0551 -1.6514 9.3578\nAl -6.0551 2.7523 0.5505\nAl -6.0551 2.7523 4.9542\nAl -6.0551 2.7523 9.3578\nAl -1.6514 -6.0551 0.5505\nAl -1.6514 -6.0551 4.9542\nAl -1.6514 -6.0551 9.3578\nAl -1.6514 -1.6514 0.5505\nAl -1.6514 -1.6514 4.9542\nAl -1.6514 -1.6514 9.3578\nAl -1.6514 2.7523 0.5505\nAl -1.6514 2.7523 4.9542\nAl -1.6514 2.7523 9.3578\nAl 2.7523 -6.0551 0.5505\nAl 2.7523 -6.0551 4.9542\nAl 2.7523 -6.0551 9.3578\nAl 2.7523 -1.6514 0.5505\nAl 2.7523 -1.6514 4.9542\nAl 2.7523 -1.6514 9.3578\nAl 2.7523 2.7523 0.5505\nAl 2.7523 2.7523 4.9542\nAl 2.7523 2.7523 9.3578\nN -2.7523 -2.7523 1.6514\nN -2.7523 -2.7523 6.0551\nN -2.7523 -2.7523 10.4588\nN -2.7523 1.6514 1.6514\nN -2.7523 1.6514 6.0551\nN -2.7523 1.6514 10.4588\nN -2.7523 6.0551 1.6514\nN -2.7523 6.0551 6.0551\nN -2.7523 6.0551 10.4588\nN 1.6514 -2.7523 1.6514\nN 1.6514 -2.7523 6.0551\nN 1.6514 -2.7523 10.4588\nN 1.6514 1.6514 1.6514\nN 1.6514 1.6514 6.0551\nN 1.6514 1.6514 10.4588\nN 1.6514 6.0551 1.6514\nN 1.6514 6.0551 6.0551\nN 1.6514 6.0551 10.4588\nN 6.0551 -2.7523 1.6514\nN 6.0551 -2.7523 6.0551\nN 6.0551 -2.7523 10.4588\nN 6.0551 1.6514 1.6514\nN 6.0551 1.6514 6.0551\nN 6.0551 1.6514 10.4588\nN 6.0551 6.0551 1.6514\nN 6.0551 6.0551 6.0551\nN 6.0551 6.0551 10.4588\nAl -6.0551 -3.8532 2.7523\nAl -6.0551 -3.8532 7.156\nAl -6.0551 -3.8532 11.5597\nAl -6.0551 0.5505 2.7523\nAl -6.0551 0.5505 7.156\nAl -6.0551 0.5505 11.5597\nAl -6.0551 4.9542 2.7523\nAl -6.0551 4.9542 7.156\nAl -6.0551 4.9542 11.5597\nAl -1.6514 -3.8532 2.7523\nAl -1.6514 -3.8532 7.156\nAl -1.6514 -3.8532 11.5597\nAl -1.6514 0.5505 2.7523\nAl -1.6514 0.5505 7.156\nAl -1.6514 0.5505 11.5597\nAl -1.6514 4.9542 2.7523\nAl -1.6514 4.9542 7.156\nAl -1.6514 4.9542 11.5597\nAl 2.7523 -3.8532 2.7523\nAl 2.7523 -3.8532 7.156\nAl 2.7523 -3.8532 11.5597\nAl 2.7523 0.5505 2.7523\nAl 2.7523 0.5505 7.156\nAl 2.7523 0.5505 11.5597\nAl 2.7523 4.9542 2.7523\nAl 2.7523 4.9542 7.156\nAl 2.7523 4.9542 11.5597\nN -4.9542 -4.9542 1.6514\nN -4.9542 -4.9542 6.0551\nN -4.9542 -4.9542 10.4588\nN -4.9542 -0.5505 1.6514\nN -4.9542 -0.5505 6.0551\nN -4.9542 -0.5505 10.4588\nN -4.9542 3.8532 1.6514\nN -4.9542 3.8532 6.0551\nN -4.9542 3.8532 10.4588\nN -0.5505 -4.9542 1.6514\nN -0.5505 -4.9542 6.0551\nN -0.5505 -4.9542 10.4588\nN -0.5505 -0.5505 1.6514\nN -0.5505 -0.5505 6.0551\nN -0.5505 -0.5505 10.4588\nN -0.5505 3.8532 1.6514\nN -0.5505 3.8532 6.0551\nN -0.5505 3.8532 10.4588\nN 3.8532 -4.9542 1.6514\nN 3.8532 -4.9542 6.0551\nN 3.8532 -4.9542 10.4588\nN 3.8532 -0.5505 1.6514\nN 3.8532 -0.5505 6.0551\nN 3.8532 -0.5505 10.4588\nN 3.8532 3.8532 1.6514\nN 3.8532 3.8532 6.0551\nN 3.8532 3.8532 10.4588\nAl -3.8532 -6.0551 2.7523\nAl -3.8532 -6.0551 7.156\nAl -3.8532 -6.0551 11.5597\nAl -3.8532 -1.6514 2.7523\nAl -3.8532 -1.6514 7.156\nAl -3.8532 -1.6514 11.5597\nAl -3.8532 2.7523 2.7523\nAl -3.8532 2.7523 7.156\nAl -3.8532 2.7523 11.5597\nAl 0.5505 -6.0551 2.7523\nAl 0.5505 -6.0551 7.156\nAl 0.5505 -6.0551 11.5597\nAl 0.5505 -1.6514 2.7523\nAl 0.5505 -1.6514 7.156\nAl 0.5505 -1.6514 11.5597\nAl 0.5505 2.7523 2.7523\nAl 0.5505 2.7523 7.156\nAl 0.5505 2.7523 11.5597\nAl 4.9542 -6.0551 2.7523\nAl 4.9542 -6.0551 7.156\nAl 4.9542 -6.0551 11.5597\nAl 4.9542 -1.6514 2.7523\nAl 4.9542 -1.6514 7.156\nAl 4.9542 -1.6514 11.5597\nAl 4.9542 2.7523 2.7523\nAl 4.9542 2.7523 7.156\nAl 4.9542 2.7523 11.5597\nN -4.9542 -2.7523 3.8532\nN -4.9542 -2.7523 8.2569\nN -4.9542 -2.7523 12.6606\nN -4.9542 1.6514 3.8532\nN -4.9542 1.6514 8.2569\nN -4.9542 1.6514 12.6606\nN -4.9542 6.0551 3.8532\nN -4.9542 6.0551 8.2569\nN -4.9542 6.0551 12.6606\nN -0.5505 -2.7523 3.8532\nN -0.5505 -2.7523 8.2569\nN -0.5505 -2.7523 12.6606\nN -0.5505 1.6514 3.8532\nN -0.5505 1.6514 8.2569\nN -0.5505 1.6514 12.6606\nN -0.5505 6.0551 3.8532\nN -0.5505 6.0551 8.2569\nN -0.5505 6.0551 12.6606\nN 3.8532 -2.7523 3.8532\nN 3.8532 -2.7523 8.2569\nN 3.8532 -2.7523 12.6606\nN 3.8532 1.6514 3.8532\nN 3.8532 1.6514 8.2569\nN 3.8532 1.6514 12.6606\nN 3.8532 6.0551 3.8532\nN 3.8532 6.0551 8.2569\nN 3.8532 6.0551 12.6606\nAl -3.8532 -3.8532 0.5505\nAl -3.8532 -3.8532 4.9542\nAl -3.8532 -3.8532 9.3578\nAl -3.8532 0.5505 0.5505\nAl -3.8532 0.5505 4.9542\nAl -3.8532 0.5505 9.3578\nAl -3.8532 4.9542 0.5505\nAl -3.8532 4.9542 4.9542\nAl -3.8532 4.9542 9.3578\nAl 0.5505 -3.8532 0.5505\nAl 0.5505 -3.8532 4.9542\nAl 0.5505 -3.8532 9.3578\nAl 0.5505 0.5505 0.5505\nAl 0.5505 0.5505 4.9542\nAl 0.5505 0.5505 9.3578\nAl 0.5505 4.9542 0.5505\nAl 0.5505 4.9542 4.9542\nAl 0.5505 4.9542 9.3578\nAl 4.9542 -3.8532 0.5505\nAl 4.9542 -3.8532 4.9542\nAl 4.9542 -3.8532 9.3578\nAl 4.9542 0.5505 0.5505\nAl 4.9542 0.5505 4.9542\nAl 4.9542 0.5505 9.3578\nAl 4.9542 4.9542 0.5505\nAl 4.9542 4.9542 4.9542\nAl 4.9542 4.9542 9.3578\n"</xyz><poscar_conv>"N08Al08\n1.0\n13.21107 0.0 0.0\n0.0 13.21107 0.0\n0.0 0.0 13.21107\nAl N\n108 108\nCartesian\n8.807379999999998 11.009224999999999 11.009224999999999\n8.807379999999998 6.605535 6.605535\n8.807379999999998 6.605535 11.009224999999999\n8.807379999999998 11.009224999999999 2.201845\n8.807379999999998 11.009224999999999 6.605535\n11.009224999999999 11.009224999999999 4.403689999999999\n2.201845 0.0 2.201845\n2.201845 0.0 6.605535\n8.807379999999998 6.605535 2.201845\n2.201845 0.0 11.009224999999999\n2.201845 4.403689999999999 6.605535\n2.201845 4.403689999999999 11.009224999999999\n2.201845 8.807379999999998 2.201845\n2.201845 8.807379999999998 6.605535\n2.201845 8.807379999999998 11.009224999999999\n6.605535 0.0 2.201845\n6.605535 0.0 6.605535\n2.201845 4.403689999999999 2.201845\n6.605535 0.0 11.009224999999999\n8.807379999999998 2.201845 11.009224999999999\n8.807379999999998 2.201845 2.201845\n0.0 2.201845 11.009224999999999\n0.0 6.605535 2.201845\n0.0 6.605535 6.605535\n0.0 6.605535 11.009224999999999\n0.0 11.009224999999999 2.201845\n0.0 11.009224999999999 6.605535\n0.0 11.009224999999999 11.009224999999999\n8.807379999999998 2.201845 6.605535\n4.403689999999999 2.201845 2.201845\n4.403689999999999 2.201845 11.009224999999999\n4.403689999999999 6.605535 2.201845\n4.403689999999999 6.605535 6.605535\n4.403689999999999 6.605535 11.009224999999999\n4.403689999999999 11.009224999999999 2.201845\n4.403689999999999 11.009224999999999 6.605535\n4.403689999999999 11.009224999999999 11.009224999999999\n4.403689999999999 2.201845 6.605535\n6.605535 4.403689999999999 2.201845\n6.605535 4.403689999999999 6.605535\n6.605535 4.403689999999999 11.009224999999999\n6.605535 2.201845 0.0\n6.605535 2.201845 4.403689999999999\n6.605535 2.201845 8.807379999999998\n6.605535 6.605535 0.0\n6.605535 6.605535 4.403689999999999\n6.605535 6.605535 8.807379999999998\n6.605535 11.009224999999999 0.0\n2.201845 11.009224999999999 8.807379999999998\n6.605535 11.009224999999999 4.403689999999999\n11.009224999999999 2.201845 0.0\n11.009224999999999 2.201845 4.403689999999999\n11.009224999999999 2.201845 8.807379999999998\n11.009224999999999 6.605535 0.0\n11.009224999999999 6.605535 4.403689999999999\n11.009224999999999 6.605535 8.807379999999998\n11.009224999999999 11.009224999999999 0.0\n6.605535 11.009224999999999 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