<?xml version="1.0" encoding="UTF-8"?>
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<basic_info><convergence_info><converged_encut>800</converged_encut><converged_kpoint_length>45</converged_kpoint_length><kp_values>'5,10,15,20,25,30,35,40,45,50,55,60,65,70'</kp_values><kp_based_energies>'-6.17060545,-5.65359749,-5.85759196,-5.81375978,-5.83295449,-5.82469035,-5.82866578,-5.82745444,-5.82760015,-5.82754711,-5.82768206,-5.82767049,-5.82766569,-5.82767356'</kp_based_energies><encut_values>'500,550,600,650,700,750,800,850,900,950,1000,1050'</encut_values><encut_based_energies>'-5.65983024,-5.65359749,-5.65309271,-5.65366856,-5.65508979,-5.65577506,-5.65630041,-5.65612034,-5.6560694,-5.65603343,-5.65601673,-5.65609128'</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-19009_PBEBO</source_folder><see_also>'https://www.materialsproject.org/materials/mp-19009'</see_also><tmp_source_folder>'/rk2/knc6/JARVIS-DFT/Solar-SemiRaritan/mp-19009_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>1.022</magmom><XRD><two_thetas>"37.39649358948192,37.396865646888,37.397220757534285,37.3972441152544,43.453732717542074,43.453753343688525,43.45391415408627,63.136181818741406,63.136789319604695,63.13683702572086,63.13731181079436,63.13732771276188,63.137687250841005,75.74016096622803,75.74020487723813,75.74064189286106,75.74065563742153,75.74130947278343,75.7413298155156,75.74135507001371,75.74137372629806,75.74157189037408,79.75794106662768,79.75885954718599,79.75973619687396,79.75979385945483,95.52499797470117,95.52505498362524,95.52549945089307,111.73577624336538,111.73582205883856,111.73682402760646,111.73694620312472,111.73722704444666,111.73730340434759,111.73785815309719,111.73821535658689,111.73826117283764,111.73866781561513,111.73871363201017,130.1197269949322,130.1198197504962,130.1208177246537,130.12153706491836,130.12155561651494,130.1231817285977,130.12368180729706,130.1237934321908,130.12383022489328,130.1239604022836,130.12444010847457,130.12449576565598,148.2044801304586,148.20648676251105,148.20670216809305,148.2078272905302,148.2079349972233,148.20834007659204,148.2087804905983,148.20987418724278,148.2101165417303,148.21042278698553,148.21055743024328,148.21081283368156,148.2108936204623,148.21092511300662,148.21202462883554,148.2122669980004"</two_thetas><d_hkls>"2.4047363069814174,2.4047132379463747,2.404691220114133,2.4046897718864817,2.0825409714779375,2.0825400308028486,2.0825326969226765,1.4725942531964837,1.4725815475785262,1.4725805498367652,1.4725706201096251,1.4725702875362165,1.4725627682121785,1.2558296634400397,1.2558290446085294,1.2558228858538927,1.255822692156429,1.2558134779646708,1.2558131912870159,1.2558128353910916,1.2558125724798561,1.2558097798875048,1.2023681534907087,1.2023566189731874,1.2023456100570664,1.2023448859432408,1.0412704857389687,1.0412700154014243,1.0412663484613383,0.9313485167404587,0.9313482643243691,0.9313427441420487,0.9313420710454486,0.9313405238255099,0.9313401031429724,0.931337046940836,0.9313350790702071,0.9313348266650432,0.9313325864519842,0.931332334048847,0.8502023463315448,0.8502020262976839,0.8501985830450469,0.850196101204137,0.8501960371987463,0.8501904270272475,0.8501887017789583,0.8501883166814251,0.8501881897496072,0.8501877406492526,0.8501860857193612,0.8501858937100186,0.8015787689938056,0.8015747713047917,0.8015743421825431,0.8015721008128392,0.8015718862537732,0.8015710793154583,0.8015702020019911,0.8015680233960212,0.8015675406457318,0.8015669306362254,0.8015666624426095,0.8015661537123769,0.8015659927966431,0.8015659300681162,0.8015637400380441,0.8015632572954938"</d_hkls><intensities>"4.701940998691719,4.7018158526534775,4.701696410823905,4.701688554646688,8.273921746109883,8.273909328682892,8.273812518186967,2.3733995912578654,2.3733214424842273,2.3733153056853697,2.3732542320903836,2.373252186574729,2.373205939089325,0.5955253593724645,0.5955243902802615,0.5955147454937902,1.1910288646622909,0.5955000127895531,0.5954995638661011,0.5954990065419629,1.190997315618561,1.1909884434386924,1.112776464471814,1.112739289580674,1.112703809928948,1.1127014762677985,0.7283776014830076,0.7283768813596274,0.7283712671901236,0.6361297186523192,0.6361297153840486,0.6361296444361714,0.6361296357981477,0.6361296160507937,0.6361296106689537,1.2722591436314314,0.6361295468764647,0.6361295436733553,0.6361295153935507,0.6361295122025288,0.7296925703635575,0.729693546439595,0.7297040487909573,0.7297116193436302,0.7297118145862441,0.7297289295159055,0.729734193235683,0.7297353682019665,0.7297357554498767,0.7297371257097586,0.7297421752729223,0.7297427611362661,0.5139080803568317,0.5139381690780197,0.5139413992987515,0.5139582721116117,0.5139598874211705,0.5139659625177423,0.5139725678014674,0.5139889716285845,0.513992606811683,0.5139972003154413,0.5139992199573822,0.5140030509494622,0.5140042627768046,0.5140047351702735,0.5140212287020995,0.5140248646346078"</intensities></XRD><id>JVASP-7871</id><download_files>"FD-ELAST,JVASP-7871.zip,https://ndownloader.figshare.com/files/23071289;FD-ELAST,JVASP-7871.zip,https://ndownloader.figshare.com/files/22981694;OPT-LOPTICS,JVASP-7871.zip,https://ndownloader.figshare.com/files/24040064;OPT-Bandst,JVASP-7871.zip,https://ndownloader.figshare.com/files/23718050;TBMBJ,JVASP-7871.zip,https://ndownloader.figshare.com/files/23574212;DFT-SCF,JVASP-7871.zip,https://ndownloader.figshare.com/files/23157218;DFT-SCF,JVASP-7871.zip,https://ndownloader.fi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0.0 0.0 0.0 12.49518 0.0 0.0 0.0 12.49518\nO -5.2063 -5.2063 1.0413\nO -5.2063 -5.2063 5.2063\nO -5.2063 -5.2063 9.3714\nO -5.2063 -1.0413 1.0413\nO -5.2063 -1.0413 5.2063\nO -5.2063 -1.0413 9.3714\nO -5.2063 3.1238 1.0413\nO -5.2063 3.1238 5.2063\nO -5.2063 3.1238 9.3714\nO -1.0413 -5.2063 1.0413\nO -1.0413 -5.2063 5.2063\nO -1.0413 -5.2063 9.3714\nO -1.0413 -1.0413 1.0413\nO -1.0413 -1.0413 5.2063\nO -1.0413 -1.0413 9.3714\nO -1.0413 3.1238 1.0413\nO -1.0413 3.1238 5.2063\nO -1.0413 3.1238 9.3714\nO 3.1238 -5.2063 1.0413\nO 3.1238 -5.2063 5.2063\nO 3.1238 -5.2063 9.3714\nO 3.1238 -1.0413 1.0413\nO 3.1238 -1.0413 5.2063\nO 3.1238 -1.0413 9.3714\nO 3.1238 3.1238 1.0413\nO 3.1238 3.1238 5.2063\nO 3.1238 3.1238 9.3714\nNi -3.1238 -5.2063 1.0413\nNi -3.1238 -5.2063 5.2063\nNi -3.1238 -5.2063 9.3714\nNi -3.1238 -1.0413 1.0413\nNi -3.1238 -1.0413 5.2063\nNi -3.1238 -1.0413 9.3714\nNi -3.1238 3.1238 1.0413\nNi -3.1238 3.1238 5.2063\nNi -3.1238 3.1238 9.3714\nNi 1.0413 -5.2063 1.0413\nNi 1.0413 -5.2063 5.2063\nNi 1.0413 -5.2063 9.3714\nNi 1.0413 -1.0413 1.0413\nNi 1.0413 -1.0413 5.2063\nNi 1.0413 -1.0413 9.3714\nNi 1.0413 3.1238 1.0413\nNi 1.0413 3.1238 5.2063\nNi 1.0413 3.1238 9.3714\nNi 5.2063 -5.2063 1.0413\nNi 5.2063 -5.2063 5.2063\nNi 5.2063 -5.2063 9.3714\nNi 5.2063 -1.0413 1.0413\nNi 5.2063 -1.0413 5.2063\nNi 5.2063 -1.0413 9.3714\nNi 5.2063 3.1238 1.0413\nNi 5.2063 3.1238 5.2063\nNi 5.2063 3.1238 9.3714\nO -5.2063 -3.1238 3.1238\nO -5.2063 -3.1238 7.2889\nO -5.2063 -3.1238 11.4539\nO -5.2063 1.0413 3.1238\nO -5.2063 1.0413 7.2889\nO -5.2063 1.0413 11.4539\nO -5.2063 5.2063 3.1238\nO -5.2063 5.2063 7.2889\nO -5.2063 5.2063 11.4539\nO -1.0413 -3.1238 3.1238\nO -1.0413 -3.1238 7.2889\nO -1.0413 -3.1238 11.4539\nO -1.0413 1.0413 3.1238\nO -1.0413 1.0413 7.2889\nO -1.0413 1.0413 11.4539\nO -1.0413 5.2063 3.1238\nO -1.0413 5.2063 7.2889\nO -1.0413 5.2063 11.4539\nO 3.1238 -3.1238 3.1238\nO 3.1238 -3.1238 7.2889\nO 3.1238 -3.1238 11.4539\nO 3.1238 1.0413 3.1238\nO 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3.1238 -5.2063 3.1238\nNi 3.1238 -5.2063 7.2889\nNi 3.1238 -5.2063 11.4539\nNi 3.1238 -1.0413 3.1238\nNi 3.1238 -1.0413 7.2889\nNi 3.1238 -1.0413 11.4539\nNi 3.1238 3.1238 3.1238\nNi 3.1238 3.1238 7.2889\nNi 3.1238 3.1238 11.4539\nO -3.1238 -3.1238 1.0413\nO -3.1238 -3.1238 5.2063\nO -3.1238 -3.1238 9.3714\nO -3.1238 1.0413 1.0413\nO -3.1238 1.0413 5.2063\nO -3.1238 1.0413 9.3714\nO -3.1238 5.2063 1.0413\nO -3.1238 5.2063 5.2063\nO -3.1238 5.2063 9.3714\nO 1.0413 -3.1238 1.0413\nO 1.0413 -3.1238 5.2063\nO 1.0413 -3.1238 9.3714\nO 1.0413 1.0413 1.0413\nO 1.0413 1.0413 5.2063\nO 1.0413 1.0413 9.3714\nO 1.0413 5.2063 1.0413\nO 1.0413 5.2063 5.2063\nO 1.0413 5.2063 9.3714\nO 5.2063 -3.1238 1.0413\nO 5.2063 -3.1238 5.2063\nO 5.2063 -3.1238 9.3714\nO 5.2063 1.0413 1.0413\nO 5.2063 1.0413 5.2063\nO 5.2063 1.0413 9.3714\nO 5.2063 5.2063 1.0413\nO 5.2063 5.2063 5.2063\nO 5.2063 5.2063 9.3714\nNi -5.2063 -3.1238 1.0413\nNi -5.2063 -3.1238 5.2063\nNi -5.2063 -3.1238 9.3714\nNi -5.2063 1.0413 1.0413\nNi -5.2063 1.0413 5.2063\nNi -5.2063 1.0413 9.3714\nNi -5.2063 5.2063 1.0413\nNi -5.2063 5.2063 5.2063\nNi -5.2063 5.2063 9.3714\nNi -1.0413 -3.1238 1.0413\nNi -1.0413 -3.1238 5.2063\nNi -1.0413 -3.1238 9.3714\nNi -1.0413 1.0413 1.0413\nNi -1.0413 1.0413 5.2063\nNi -1.0413 1.0413 9.3714\nNi -1.0413 5.2063 1.0413\nNi -1.0413 5.2063 5.2063\nNi -1.0413 5.2063 9.3714\nNi 3.1238 -3.1238 1.0413\nNi 3.1238 -3.1238 5.2063\nNi 3.1238 -3.1238 9.3714\nNi 3.1238 1.0413 1.0413\nNi 3.1238 1.0413 5.2063\nNi 3.1238 1.0413 9.3714\nNi 3.1238 5.2063 1.0413\nNi 3.1238 5.2063 5.2063\nNi 3.1238 5.2063 9.3714\n"</xyz><poscar_conv>"O08Ni08\n1.0\n12.49518 0.0 0.0\n0.0 12.49518 0.0\n0.0 0.0 12.49518\nNi O\n108 108\nCartesian\n10.41265 10.41265 10.41265\n10.41265 6.24759 6.24759\n10.41265 6.24759 10.41265\n10.41265 10.41265 2.08253\n10.41265 10.41265 6.24759\n8.330119999999999 10.41265 4.1650599999999995\n0.0 0.0 2.08253\n0.0 0.0 6.24759\n10.41265 6.24759 2.08253\n0.0 0.0 10.41265\n0.0 4.1650599999999995 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4.1650599999999995 2.08253\n2.08253 0.0 10.41265\n6.24759 4.1650599999999995 6.24759\n0.0 0.0 0.0\n"</poscar_conv><contcar>"ONi\n1.0\n2.55056495672459 -0.0 1.4725696388729848\n0.8501883189081967 2.4046956005344877 1.4725696388729848\n0.0 0.0 2.9451392777459695\nNi O\n1 1\nCartesian\n0.0 0.0 0.0\n1.700375 1.20235 2.9451429451399926\n"</contcar><cif>"CIF file written using JARVIS-Tools package.\ndata_NiO\n_symmetry_space_group_name_H-M  'Fm-3m'\n_cell_length_a       2.94514\n_cell_length_b       2.94514\n_cell_length_c       2.94514\n_cell_angle_alpha    60\n_cell_angle_beta     59.9999\n_cell_angle_gamma    60\n\n_symmetry_Int_Tables_number  225\n_chemical_formula_structural  NiO\n_chemical_formula_sum  ONi\n_cell_volume  18.0635179494742\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 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<main_boltz><boltztrap_info><pseeb>'-0.51,-0.51,-0.51'</pseeb><pcond>'7761012.81,7761032.61,7761036.68'</pcond><ppf>'2.03,2.03,2.03'</ppf><pkappa>'1.1096151786122202e+16,1.1096180219899264e+16,1.1096185993978532e+16'</pkappa><nseeb>'-0.47,-0.47,-0.47'</nseeb><ncond>'7761454.01,7761473.81,7761477.88'</ncond><npf>'1.7,1.7,1.7'</npf><nkappa>'1.1097160784593772e+16,1.1097189220607744e+16,1.1097194994798474e+16'</nkappa></boltztrap_info></main_boltz>
<main_lepsilon_info></main_lepsilon_info>
<main_spillage_info></main_spillage_info>
<efg_raw_tensor>'Ni,a,-0.0,0.0,-0.0,0.0,-0.0,-0.0,-0.0,-0.0,-0.0;O,b,-0.0,0.0,-0.0,0.0,-0.0,-0.0,-0.0,-0.0,-0.0;'</efg_raw_tensor><max_efg>'0.0'</max_efg><max_efg_eta>''</max_efg_eta>
<main_stm_pos>''</main_stm_pos><main_stm_neg>''</main_stm_neg></basic_info>
